# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_chm_8_Cu_auto
_database_code_depnum_ccdc_archive 'CCDC 2470481'
loop_
_audit_author_name
_audit_author_address
'Christoph Marschner'
;TU Graz
Austria
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
loop_
_audit_author_email
''
christoph.marschner@tugraz.at
_chemical_formula_moiety         'C26 H24 Cl P2 Pd, C H2 Cl2, C F3 O3 S'
_chemical_formula_sum            'C28 H26 Cl3 F3 O3 P2 Pd S'
_chemical_formula_weight         774.298
_chemical_oxdiff_formula         C20H20PdClSO3F3P2
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'
Cl 0.36457 0.70364 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 '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'
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'
Pd 0.14122 3.94099 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.12541(6)
_cell_length_b                   13.02540(9)
_cell_length_c                   13.97395(11)
_cell_angle_alpha                117.4073(7)
_cell_angle_beta                 104.6035(6)
_cell_angle_gamma                95.7305(5)
_cell_volume                     1532.45(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33738
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      77.4310
_cell_measurement_theta_min      3.7750
_exptl_absorpt_coefficient_mu    9.344
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.106a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       block
_exptl_crystal_F_000             782.760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9868
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            47101
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9868
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         77.54
_diffrn_reflns_theta_min         3.79
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9868
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  -1.00   0.50    0.05    --  -54.67  57.00 150.00  120
  2  ω    -49.00 -15.00   0.50    0.05    --  -54.67  46.00  82.00   68
  3  ω    -65.00  -5.00   0.50    0.05    --  -76.64  57.00  30.00  120
  4  ω   -125.00 -12.00   0.50    0.05    --  -76.64   0.00   0.00  226
  5  ω    -40.00 -14.00   0.50    0.05    --  -54.67  38.00 -90.00   52
  6  ω     -6.00  19.00   0.50    0.05    --  -54.67  38.00 -90.00   50
  7  ω     -3.00  22.00   0.50    0.05    --   20.00  79.00  59.48   50
  8  ω     16.00  42.00   0.50    0.05    --   32.00  63.00  86.57   52
  9  ω     23.00  49.00   0.50    0.05    --   36.00  60.00  20.95   52
 10  ω     25.00  51.00   0.50    0.05    --   40.00  59.00 110.35   52
 11  ω     25.00  50.00   0.50    0.05    --   40.00  59.00  -9.59   50
 12  ω     16.00  41.00   0.50    0.05    --   32.00  64.00 -72.18   50
 13  ω      6.00  31.00   0.50    0.05    --   24.00  71.00-173.77   50
 14  ω     16.00  41.00   0.50    0.05    --   32.00  64.00-105.74   50
 15  ω     25.00  50.00   0.50    0.05    --   40.00  58.00 153.12   50
 16  ω     88.00 125.00   0.50    0.05    --  101.05  19.00 150.00   74
 17  ω    104.00 150.00   0.50    0.05    --  101.05  77.00  60.00   92
 18  ω    101.00 166.00   0.50    0.05    --  101.05  77.00  30.00  130
 19  ω    141.00 167.00   0.50    0.05    --  101.05  57.00 150.00   52
 20  ω    108.00 152.00   0.50    0.05    --  101.05  77.00 -60.00   88
 21  ω    102.00 161.00   0.50    0.05    --  101.05  77.00 -90.00  118
 22  ω     90.00 124.00   0.50    0.05    --  101.05  57.00-150.00   68
 23  ω    120.00 146.00   0.50    0.05    --  101.05  77.00-180.00   52
 24  ω     89.00 118.00   0.50    0.05    --  101.05  57.00-180.00   58
 25  ω    148.00 174.00   0.50    0.05    --  101.05  57.00 -60.00   52
 26  ω    122.00 163.00   0.50    0.05    --  101.05  57.00   0.00   82
 27  ω     89.00 119.00   0.50    0.05    --  101.05  57.00   0.00   60
 28  ω     88.00 120.00   0.50    0.05    --  101.05  57.00 120.00   64
 29  ω     87.00 113.00   0.50    0.05    --  101.05  57.00  90.00   52
 30  ω     95.00 121.00   0.50    0.05    --  101.05  57.00 150.00   52
 31  ω    144.00 170.00   0.50    0.05    --  101.05  57.00  90.00   52
 32  ω     88.00 136.00   0.50    0.05    --  101.05  57.00  30.00   96
 33  ω     87.00 113.00   0.50    0.05    --  101.05  57.00  60.00   52
 34  ω    133.00 165.00   0.50    0.05    --  101.05  57.00 -30.00   64
 35  ω     87.00 120.00   0.50    0.05    --  101.05  57.00 -60.00   66
 36  ω     87.00 112.00   0.50    0.05    --  101.05  57.00 -30.00   50
 37  ω     89.00 122.00   0.50    0.05    --  101.05  57.00 -90.00   66
 38  ω    131.00 167.00   0.50    0.05    --  101.05  57.00-120.00   72
 39  ω    127.00 164.00   0.50    0.05    --  101.05  57.00-150.00   74
 40  ω     87.00 125.00   0.50    0.05    --  101.05  57.00-120.00   76
 41  ω     91.00 117.00   0.50    0.05    --   53.17  56.00 -65.18   52
 42  ω     42.00  67.00   0.50    0.05    --   53.17  56.00 -42.67   50
 43  ω     39.00  65.00   0.50    0.05    --   53.17  56.00 -65.18   52
 44  ω     39.00  65.00   0.50    0.05    --   53.17  55.00 -10.53   52
 45  ω     41.00  67.00   0.50    0.05    --   53.17  55.00  43.65   52
 46  ω     40.00  68.00   0.50    0.05    --   52.00  57.00  60.86   56
 47  ω     41.00  68.00   0.50    0.05    --   52.00  57.00 164.81   54
 48  ω    124.00 170.00   0.50    0.05    --  101.05  57.00 120.00   92
 49  ω     91.00 136.00   0.50    0.05    --  101.05  38.00   0.00   90
 50  ω     89.00 176.00   0.50    0.05    --  101.05  38.00-180.00  174
 51  ω     26.00  51.00   0.50    0.05    --  101.05 -46.00 -66.00   50
 52  ω     34.00  60.00   0.50    0.05    --  101.05 -57.00-180.00   52
 53  ω     35.00  67.00   0.50    0.05    --  101.05 -77.00 -90.00   64
 54  ω     28.00  53.00   0.50    0.05    --  101.05 -57.00 -90.00   50
 55  ω     31.00  63.00   0.50    0.05    --  101.05 -57.00   0.00   64
 56  ω     28.00  54.00   0.50    0.05    --  101.05 -57.00 -30.00   52
 57  ω    -31.00   0.00   0.50    0.05    --    8.00 105.00 -30.77   62
 58  ω     39.00  65.00   0.50    0.05    --  101.05 -57.00 120.00   52
 59  ω     41.00  73.00   0.50    0.05    --  101.05 -77.00 120.00   64
 60  ω     33.00  62.00   0.50    0.05    --  101.05 -57.00  30.00   58
 61  ω     45.00  83.00   0.50    0.05    --  101.05 -99.00   0.00   76
 62  ω     66.00 111.00   0.50    0.05    --  101.05-125.00 -60.00   90
 63  ω     37.00  77.00   0.50    0.05    --  101.05-125.00 -90.00   80
 64  ω     39.00  94.00   0.50    0.05    --   53.17-125.00-120.00  110
 65  ω     36.00  98.00   0.50    0.05    --   53.17-125.00 -30.00  124
 66  ω     66.00  94.00   0.50    0.05    --  101.05-125.00  90.00   56
 67  ω     34.00  60.00   0.50    0.05    --  101.05-125.00  90.00   52
 68  ω     34.00  63.00   0.50    0.05    --  101.05-125.00 150.00   58
 69  ω     76.00 105.00   0.50    0.05    --  101.05 -99.00 120.00   58
 70  ω     34.00 103.00   0.50    0.05    --   53.17-125.00 120.00  138
 71  ω     65.00 106.00   0.50    0.05    --  101.05 -99.00  30.00   82
 72  ω     36.00  75.00   0.50    0.05    --  101.05 -99.00  90.00   78
 73  ω     48.00  74.00   0.50    0.05    --  101.05 -99.00 120.00   52
 74  ω     79.00 105.00   0.50    0.05    --  101.05 -99.00  90.00   52
 75  ω     37.00 106.00   0.50    0.05    --  101.05 -99.00 -30.00  138
 76  ω     64.00 102.00   0.50    0.05    --  101.05 -99.00 -60.00   76
 77  ω     37.00 105.00   0.50    0.05    --  101.05 -99.00-150.00  136
 78  ω     53.00 105.00   0.50    0.05    --  101.05 -99.00-180.00  104
 79  ω    -46.00 -21.00   0.50    0.05    --  -36.00 -62.00  90.75   50
 80  ω    -91.00 -65.00   0.50    0.05    --  -80.00 -56.00 177.91   52
 81  ω    -66.00 -38.00   0.50    0.05    --  -52.00 -56.00 166.80   56
 82  ω    -91.00 -65.00   0.50    0.05    --  -80.00 -56.00  86.80   52
 83  ω    -92.00 -66.00   0.50    0.05    --  -80.00 -56.00 -23.88   52
 84  ω    -84.00 -58.00   0.50    0.05    --  -72.00 -55.00   7.51   52
 85  ω    -75.00 -50.00   0.50    0.05    --  -64.00 -55.00  44.83   50
 86  ω    -95.00 -70.00   0.50    0.05    --  -84.25 -55.00  41.47   50
 87  ω   -119.00 -87.00   0.50    0.05    --  -54.67 -57.00 -30.00   64
 88  ω   -149.00-123.00   0.50    0.05    --  -84.25 -55.00  41.47   52
 89  ω   -105.00 -67.00   0.50    0.05    --  -80.00 -55.00 -71.95   76
 90  ω    -91.00 -65.00   0.50    0.05    --  -80.00 -56.00-122.16   52
 91  ω   -118.00 -82.00   0.50    0.05    --  -54.67 -57.00-180.00   72
 92  ω   -105.00 -70.00   0.50    0.05    --  -84.25 -55.00-143.54   70
 93  ω    -98.00 -72.00   0.50    0.05    --  -84.25 -55.00 -47.47   52
 94  ω    -88.00 -62.00   0.50    0.05    --  -76.00 -54.00 -51.18   52
 95  ω    -91.00 -66.00   0.50    0.05    --  -80.00 -54.00   1.57   50
 96  ω    -64.00 -38.00   0.50    0.05    --  -52.00 -54.00 134.86   52
 97  ω    -95.00 -70.00   0.50    0.05    --  -84.25 -55.00 103.36   50
 98  ω    -97.00 -71.00   0.50    0.05    --  -84.25 -55.00  68.44   52
 99  ω   -138.00-102.00   0.50    0.05    --  -84.25 -54.00  -0.50   72
100  ω    -74.00 -41.00   0.50    0.05    --  -52.00 -54.00 -83.25   66
101  ω   -111.00 -70.00   0.50    0.05    --  -84.25 -54.00-165.40   82
102  ω   -157.00-103.00   0.50    0.05    --  -84.25 -53.00 -96.42  108
103  ω    -76.00 -50.00   0.50    0.05    --  -64.00 -53.00-159.11   52
104  ω    -79.00 -54.00   0.50    0.05    --  -68.00 -53.00-111.44   50
105  ω    -95.00 -70.00   0.50    0.05    --  -84.25 -54.00  -0.50   50
106  ω    -97.00 -70.00   0.50    0.05    --  -84.25 -53.00 -96.42   54
107  ω    -79.00 -54.00   0.50    0.05    --  -68.00 -54.00  99.88   50
108  ω    -89.00 -63.00   0.50    0.05    --  -76.00 -52.00  38.38   52
109  ω   -102.00 -73.00   0.50    0.05    --  -84.25 -50.00 123.82   58
110  ω    -95.00 -70.00   0.50    0.05    --  -84.25 -53.00 154.79   50
111  ω   -104.00 -70.00   0.50    0.05    --  -84.25 -54.00 143.45   68
112  ω   -150.00-121.00   0.50    0.05    --  -84.25 -53.00 154.79   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0945836000
_diffrn_orient_matrix_UB_12      0.0369279000
_diffrn_orient_matrix_UB_13      0.0747437000
_diffrn_orient_matrix_UB_21      0.0240992000
_diffrn_orient_matrix_UB_22      0.1239233000
_diffrn_orient_matrix_UB_23      0.0104170000
_diffrn_orient_matrix_UB_31      -0.1298476000
_diffrn_orient_matrix_UB_32      -0.0471768000
_diffrn_orient_matrix_UB_33      -0.1082061000
_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              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                6384
_reflns_number_total             6435
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.106a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'olex2.refine 1.5-ac6-020 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.8015
_refine_diff_density_min         -1.2292
_refine_diff_density_rms         0.0934
_refine_ls_d_res_high            0.7895
_refine_ls_d_res_low             11.6777
_refine_ls_extinction_coef       0.00130(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0352
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     371
_refine_ls_number_reflns         6435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.0352
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+2.5404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0739
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C14(H14a,H14b), C41(H41a,H41b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C30(H30), C2(H2), C3(H3), C23(H23), C28(H28), C22(H22),
 C26(H26), C5(H5), C11(H11), C31(H31), C4(H4), C8(H8), C24(H24), C25(H25),
 C32(H32), C29(H29), C10(H10), C9(H9)
;
_atom_sites_solution_primary     dual
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
Pd1 Pd 0.905104(15) 0.855132(12) 0.895723(12) 0.00934(6) Uani 1.000000
Cl1 Cl 1.14950(5) 0.96134(4) 0.98923(5) 0.01540(12) Uani 1.000000
P1 P 0.67758(6) 0.76011(5) 0.80706(5) 0.01007(11) Uani 1.000000
P2 P 0.94206(6) 0.67544(5) 0.79160(5) 0.01012(11) Uani 1.000000
C1 C 0.6157(2) 0.71148(19) 0.89274(19) 0.0112(4) Uani 1.000000
C2 C 0.4849(3) 0.6303(2) 0.8456(2) 0.0172(5) Uani 1.000000
H2 H 0.4301(3) 0.5985(2) 0.7675(2) 0.0207(6) Uiso 1.000000
C3 C 0.4355(3) 0.5962(2) 0.9131(2) 0.0238(5) Uani 1.000000
H3 H 0.3463(3) 0.5412(2) 0.8814(2) 0.0285(7) Uiso 1.000000
C4 C 0.5160(3) 0.6424(2) 1.0273(2) 0.0196(5) Uani 1.000000
H4 H 0.4811(3) 0.6193(2) 1.0734(2) 0.0235(6) Uiso 1.000000
C5 C 0.6466(3) 0.7216(2) 1.0739(2) 0.0166(5) Uani 1.000000
H5 H 0.7017(3) 0.7521(2) 1.1517(2) 0.0200(6) Uiso 1.000000
C6 C 0.6973(2) 0.7567(2) 1.00706(19) 0.0142(4) Uani 1.000000
H6 H 0.7870(2) 0.8111(2) 1.03893(19) 0.0171(5) Uiso 1.000000
C7 C 0.5679(2) 0.84945(19) 0.77797(19) 0.0130(4) Uani 1.000000
C8 C 0.5855(3) 0.8844(2) 0.7002(2) 0.0186(5) Uani 1.000000
H8 H 0.6519(3) 0.8586(2) 0.6625(2) 0.0223(6) Uiso 1.000000
C9 C 0.5058(3) 0.9566(2) 0.6782(2) 0.0255(6) Uani 1.000000
H9 H 0.5168(3) 0.9799(2) 0.6250(2) 0.0306(7) Uiso 1.000000
C10 C 0.4097(3) 0.9948(2) 0.7343(2) 0.0264(6) Uani 1.000000
H10 H 0.3549(3) 1.0440(2) 0.7189(2) 0.0317(7) Uiso 1.000000
C11 C 0.3932(3) 0.9616(2) 0.8128(2) 0.0244(5) Uani 1.000000
H11 H 0.3277(3) 0.9885(2) 0.8512(2) 0.0293(7) Uiso 1.000000
C12 C 0.4723(3) 0.8889(2) 0.8350(2) 0.0170(5) Uani 1.000000
H12 H 0.4613(3) 0.8663(2) 0.8887(2) 0.0204(6) Uiso 1.000000
C13 C 0.7713(2) 0.5653(2) 0.7003(2) 0.0140(4) Uani 1.000000
H13a H 0.7801(2) 0.5033(2) 0.6286(2) 0.0167(5) Uiso 1.000000
H13b H 0.7427(2) 0.5258(2) 0.7405(2) 0.0167(5) Uiso 1.000000
C14 C 0.6590(2) 0.6270(2) 0.67219(19) 0.0136(4) Uani 1.000000
H14a H 0.5636(2) 0.5731(2) 0.63911(19) 0.0163(5) Uiso 1.000000
H14b H 0.6737(2) 0.6495(2) 0.61627(19) 0.0163(5) Uiso 1.000000
C21 C 1.0342(2) 0.6140(2) 0.87316(19) 0.0128(4) Uani 1.000000
C22 C 1.1129(3) 0.6876(2) 0.9895(2) 0.0153(4) Uani 1.000000
H22 H 1.1201(3) 0.7710(2) 1.0258(2) 0.0183(5) Uiso 1.000000
C23 C 1.1806(3) 0.6389(2) 1.0520(2) 0.0181(5) Uani 1.000000
H23 H 1.2337(3) 0.6891(2) 1.1310(2) 0.0218(6) Uiso 1.000000
C24 C 1.1709(3) 0.5168(2) 0.9991(2) 0.0177(5) Uani 1.000000
H24 H 1.2174(3) 0.4837(2) 1.0420(2) 0.0213(6) Uiso 1.000000
C25 C 1.0930(3) 0.4433(2) 0.8835(2) 0.0168(5) Uani 1.000000
H25 H 1.0869(3) 0.3600(2) 0.8475(2) 0.0202(6) Uiso 1.000000
C26 C 1.0242(2) 0.4907(2) 0.8204(2) 0.0150(4) Uani 1.000000
H26 H 0.9703(2) 0.4399(2) 0.7415(2) 0.0180(5) Uiso 1.000000
C27 C 1.0358(2) 0.68062(19) 0.69884(18) 0.0115(4) Uani 1.000000
C28 C 1.0099(3) 0.7571(2) 0.6557(2) 0.0177(5) Uani 1.000000
H28 H 0.9463(3) 0.8055(2) 0.6765(2) 0.0213(6) Uiso 1.000000
C29 C 1.0773(3) 0.7623(2) 0.5824(2) 0.0215(5) Uani 1.000000
H29 H 1.0583(3) 0.8133(2) 0.5520(2) 0.0258(6) Uiso 1.000000
C30 C 1.1720(3) 0.6936(2) 0.5534(2) 0.0179(5) Uani 1.000000
H30 H 1.2203(3) 0.6995(2) 0.5053(2) 0.0215(6) Uiso 1.000000
C31 C 1.1961(3) 0.6161(2) 0.5948(2) 0.0171(5) Uani 1.000000
H31 H 1.2592(3) 0.5674(2) 0.5733(2) 0.0206(6) Uiso 1.000000
C32 C 1.1285(2) 0.6092(2) 0.6676(2) 0.0147(4) Uani 1.000000
H32 H 1.1453(2) 0.5561(2) 0.6958(2) 0.0176(5) Uiso 1.000000
Cl2 Cl 0.97416(9) 1.07547(7) 0.76182(6) 0.0425(2) Uani 1.000000
Cl3 Cl 0.80687(8) 1.15134(7) 0.61565(7) 0.03650(17) Uani 1.000000
C41 C 0.9439(3) 1.0817(3) 0.6344(2) 0.0278(6) Uani 1.000000
H41a H 1.0313(3) 1.1268(3) 0.6377(2) 0.0334(7) Uiso 1.000000
H41b H 0.9187(3) 0.9997(3) 0.5680(2) 0.0334(7) Uiso 1.000000
S1 S 0.30082(6) 0.28949(5) 0.59356(5) 0.01763(13) Uani 1.000000
F1 F 0.4869(2) 0.18937(19) 0.6615(2) 0.0606(7) Uani 1.000000
F2 F 0.55187(19) 0.27651(19) 0.57651(16) 0.0440(5) Uani 1.000000
F3 F 0.55625(17) 0.37912(15) 0.74837(13) 0.0284(3) Uani 1.000000
O1 O 0.2412(2) 0.17856(17) 0.48696(17) 0.0275(4) Uani 1.000000
O2 O 0.3228(2) 0.39354(18) 0.58142(19) 0.0368(5) Uani 1.000000
O3 O 0.2457(2) 0.3018(3) 0.68167(19) 0.0450(6) Uani 1.000000
C42 C 0.4821(3) 0.2828(2) 0.6469(2) 0.0221(5) 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
Pd1 Cl1 2.4014(5) . ?
Pd1 Cl1 2.4040(5) 2_777 ?
Pd1 P1 2.2257(6) . ?
Pd1 P2 2.2471(5) . ?
P1 C1 1.796(2) . ?
P1 C7 1.794(2) . ?
P1 C14 1.828(2) . ?
P2 C13 1.839(2) . ?
P2 C21 1.806(2) . ?
P2 C27 1.810(2) . ?
C1 C2 1.394(3) . ?
C1 C6 1.397(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(3) . ?
C7 C12 1.396(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.389(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C13 H13a 0.9900 . ?
C13 H13b 0.9900 . ?
C13 C14 1.530(3) . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C21 C22 1.398(3) . ?
C21 C26 1.404(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(3) . ?
C27 C32 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(3) . ?
C32 H32 0.9500 . ?
Cl2 C41 1.771(3) . ?
Cl3 C41 1.761(3) . ?
C41 H41a 0.9900 . ?
C41 H41b 0.9900 . ?
S1 O1 1.4359(19) . ?
S1 O2 1.444(2) . ?
S1 O3 1.427(2) . ?
S1 C42 1.826(3) . ?
F1 C42 1.327(3) . ?
F2 C42 1.327(3) . ?
F3 C42 1.336(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 178.38(2) . . ?
P1 Pd1 Cl1 91.661(19) . 2_777 ?
P2 Pd1 Cl1 174.967(19) . 2_777 ?
P2 Pd1 Cl1 96.039(19) . . ?
P2 Pd1 P1 84.80(2) . . ?
C1 P1 Pd1 109.62(8) . . ?
C7 P1 Pd1 113.64(8) . . ?
C7 P1 C1 108.34(10) . . ?
C14 P1 Pd1 108.29(8) . . ?
C14 P1 C1 107.65(10) . . ?
C14 P1 C7 109.13(10) . . ?
C13 P2 Pd1 109.31(7) . . ?
C21 P2 Pd1 115.36(7) . . ?
C21 P2 C13 104.72(10) . . ?
C27 P2 Pd1 110.47(7) . . ?
C27 P2 C13 107.74(10) . . ?
C27 P2 C21 108.85(10) . . ?
C2 C1 P1 119.85(17) . . ?
C6 C1 P1 120.03(17) . . ?
C6 C1 C2 120.1(2) . . ?
H2 C2 C1 120.19(13) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 H2 120.19(15) . . ?
H3 C3 C2 119.89(15) . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.89(14) . . ?
H4 C4 C3 119.83(14) . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.83(14) . . ?
H5 C5 C4 120.00(14) . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.00(14) . . ?
C5 C6 C1 119.7(2) . . ?
H6 C6 C1 120.15(13) . . ?
H6 C6 C5 120.15(14) . . ?
C8 C7 P1 118.16(17) . . ?
C12 C7 P1 121.62(18) . . ?
C12 C7 C8 120.1(2) . . ?
H8 C8 C7 120.08(14) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.08(15) . . ?
H9 C9 C8 120.08(15) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.08(15) . . ?
H10 C10 C9 119.73(15) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.73(15) . . ?
H11 C11 C10 120.00(15) . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.00(15) . . ?
C11 C12 C7 119.6(2) . . ?
H12 C12 C7 120.19(14) . . ?
H12 C12 C11 120.19(15) . . ?
H13a C13 P2 109.64(7) . . ?
H13b C13 P2 109.64(7) . . ?
H13b C13 H13a 108.2 . . ?
C14 C13 P2 110.08(15) . . ?
C14 C13 H13a 109.64(12) . . ?
C14 C13 H13b 109.64(12) . . ?
C13 C14 P1 106.52(15) . . ?
H14a C14 P1 110.42(7) . . ?
H14a C14 C13 110.42(12) . . ?
H14b C14 P1 110.42(7) . . ?
H14b C14 C13 110.42(12) . . ?
H14b C14 H14a 108.6 . . ?
C22 C21 P2 120.66(17) . . ?
C26 C21 P2 119.90(18) . . ?
C26 C21 C22 119.4(2) . . ?
H22 C22 C21 119.92(13) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.92(14) . . ?
H23 C23 C22 119.92(14) . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.92(14) . . ?
H24 C24 C23 120.03(14) . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.03(14) . . ?
H25 C25 C24 119.77(14) . . ?
C26 C25 C24 120.5(2) . . ?
C26 C25 H25 119.77(14) . . ?
C25 C26 C21 119.9(2) . . ?
H26 C26 C21 120.07(14) . . ?
H26 C26 C25 120.07(14) . . ?
C28 C27 P2 117.80(17) . . ?
C32 C27 P2 122.25(17) . . ?
C32 C27 C28 119.9(2) . . ?
H28 C28 C27 120.07(13) . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.07(14) . . ?
H29 C29 C28 119.83(14) . . ?
C30 C29 C28 120.3(2) . . ?
C30 C29 H29 119.83(14) . . ?
H30 C30 C29 120.09(14) . . ?
C31 C30 C29 119.8(2) . . ?
C31 C30 H30 120.09(14) . . ?
H31 C31 C30 119.79(14) . . ?
C32 C31 C30 120.4(2) . . ?
C32 C31 H31 119.79(13) . . ?
C31 C32 C27 119.6(2) . . ?
H32 C32 C27 120.20(13) . . ?
H32 C32 C31 120.20(13) . . ?
Cl3 C41 Cl2 110.92(16) . . ?
H41a C41 Cl2 109.45(10) . . ?
H41a C41 Cl3 109.45(10) . . ?
H41b C41 Cl2 109.45(9) . . ?
H41b C41 Cl3 109.45(10) . . ?
H41b C41 H41a 108.0 . . ?
O2 S1 O1 114.26(13) . . ?
O3 S1 O1 115.83(14) . . ?
O3 S1 O2 115.69(16) . . ?
C42 S1 O1 103.09(12) . . ?
C42 S1 O2 101.31(12) . . ?
C42 S1 O3 103.88(13) . . ?
F1 C42 S1 111.61(19) . . ?
F2 C42 S1 111.87(19) . . ?
F2 C42 F1 108.2(2) . . ?
F3 C42 S1 112.41(17) . . ?
F3 C42 F1 106.2(2) . . ?
F3 C42 F2 106.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 -177.8(2) . . . . ?
P1 C1 C6 C5 177.88(17) . . . . ?
P1 C7 C8 C9 -178.0(2) . . . . ?
P1 C7 C12 C11 177.7(2) . . . . ?
P1 C14 C13 P2 -46.77(13) . . . . ?
P2 C21 C22 C23 178.48(18) . . . . ?
P2 C21 C26 C25 -178.90(17) . . . . ?
P2 C27 C28 C29 -178.73(19) . . . . ?
P2 C27 C32 C31 179.18(19) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C6 C5 C4 0.0(3) . . . . ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C7 C12 C11 C10 -0.2(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C21 C26 C25 C24 0.6(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C27 C28 C29 C30 -1.1(3) . . . . ?
C27 C32 C31 C30 0.1(3) . . . . ?
C28 C29 C30 C31 2.2(3) . . . . ?
C29 C30 C31 C32 -1.6(3) . . . . ?


_olex2_submission_original_sample_id chm_8_Cu
_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 1.825
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# 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_chm_10_cu_chmfin
_database_code_depnum_ccdc_archive 'CCDC 2470482'
loop_
_audit_author_name
_audit_author_address
'Christoph Marschner'
;TU Graz
Austria
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
''
christoph.marschner@tugraz.at
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C40 H38 Cl P3 Pd, C0.5 H1.989 Cl1.52, C0.783 F2.356 O2.387 S0.781, C0.187 F0.549 O0.663 S0.193'
_chemical_formula_sum            'C41.80 H39.60 Cl2.53 F3.06 O2.86 P3 Pd S0.95'
_chemical_formula_weight         965.20
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H40PtP4
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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'
Pd Pd 0.1215 3.9337 '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                   14.08760(10)
_cell_length_b                   15.34030(10)
_cell_length_c                   19.8791(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.1110(10)
_cell_angle_gamma                90
_cell_volume                     4147.49(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    40316
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3100
_cell_measurement_theta_min      3.6760
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.509
_exptl_absorpt_coefficient_mu    7.090
_exptl_absorpt_correction_T_max  0.39935
_exptl_absorpt_correction_T_min  0.32831
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.565
_diffrn_reflns_theta_min         4.344
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 170.00   0.50    1.00    --  101.05 125.00-180.00  150
  2  ω     95.00 170.00   0.50    1.00    --  101.05 125.00  30.00  150
  3  ω     35.00 105.00   0.50    1.00    --  101.05 -77.00 150.00  140
  4  ω     35.00 105.00   0.50    1.00    --  101.05 -77.00 120.00  140
  5  ω     28.00  66.00   0.50    1.00    --  101.05 -57.00 150.00   76
  6  ω     28.00  66.00   0.50    1.00    --  101.05 -57.00  60.00   76
  7  ω     28.00  66.00   0.50    1.00    --  101.05 -57.00   0.00   76
  8  ω     28.00  66.00   0.50    1.00    --  101.05 -57.00 -30.00   76
  9  ω    -21.00  26.00   0.50    0.20    --   53.17 -19.00 -90.00   94
 10  ω     28.00  66.00   0.50    1.00    --  101.05 -57.00-150.00   76
 11  ω     35.00 105.00   0.50    1.00    --  101.05 -77.00-150.00  140
 12  ω     28.00  66.00   0.50    1.00    --  101.05 -57.00 -90.00   76
 13  ω     89.00 177.00   0.50    1.00    --  101.05  38.00  60.00  176
 14  ω    100.00 167.00   0.50    1.00    --  101.05  77.00  90.00  134
 15  ω    100.00 167.00   0.50    1.00    --  101.05  77.00  90.00  134
 16  ω    100.00 167.00   0.50    1.00    --  101.05  77.00  60.00  134
 17  ω     87.00 174.00   0.50    1.00    --  101.05  57.00   0.00  174
 18  ω    100.00 167.00   0.50    1.00    --  101.05  77.00 -60.00  134
 19  ω    100.00 167.00   0.50    1.00    --  101.05  77.00 -90.00  134
 20  ω    100.00 167.00   0.50    1.00    --  101.05  77.00-120.00  134
 21  ω     89.00 177.00   0.50    1.00    --  101.05  38.00-180.00  176
 22  ω     42.00 129.00   0.50    0.20    --   53.17  38.00-150.00  174
 23  ω     42.00 129.00   0.50    0.20    --   53.17  38.00 -60.00  174
 24  ω    -26.00  20.00   0.50    0.20    --  -54.67  19.00-180.00   92
 25  ω    -43.00  -1.00   0.50    0.20    --  -76.64  38.00-180.00   84
 26  ω    -43.00  -1.00   0.50    0.20    --  -76.64  38.00 -60.00   84
 27  ω    -86.00 -13.00   0.50    0.20    --  -54.67 125.00  30.00  146
 28  ω     36.00 101.00   0.50    1.00    --  101.05 -99.00 -30.00  130
 29  ω   -126.00 -39.00   0.50    0.20    --  -54.67 -63.00 175.00  174
 30  ω   -130.00 -43.00   0.50    0.20    --  -54.67 -38.00  60.00  174
 31  ω   -127.00 -82.00   0.50    0.20    --  -54.67 -57.00  30.00   90
 32  ω   -126.00 -40.00   0.50    0.20    --  -54.67 -60.00 -26.00  172
 33  ω   -145.00 -87.00   0.50    0.20    --  -76.64-125.00  90.00  116
 34  ω   -123.00 -87.00   0.50    0.20    --  -54.67-125.00 120.00   72
 35  ω   -123.00 -87.00   0.50    0.20    --  -54.67-125.00 -30.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1017818000
_diffrn_orient_matrix_UB_12      -0.0327295000
_diffrn_orient_matrix_UB_13      -0.0415741000
_diffrn_orient_matrix_UB_21      0.0497220000
_diffrn_orient_matrix_UB_22      -0.0660131000
_diffrn_orient_matrix_UB_23      -0.0383125000
_diffrn_orient_matrix_UB_31      0.0007434000
_diffrn_orient_matrix_UB_32      -0.0682121000
_diffrn_orient_matrix_UB_33      0.0569918000
_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                8305
_reflns_number_total             8768
_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 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.106a 64-bit (release 01-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8768
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²+5.2012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0836
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C41-Cl2B \\sim C41-Cl3B \\sim C41-Cl2A \\sim C41-Cl3A
 with sigma of 0.02
 F2-F3A \\sim F2-O2A \\sim F2-O1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S1A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 F2A, S1A, F1A, O3A, F2, F3A, O1A, O2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F3, S1, O1, O2, O3, C31, F1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl2A, C41, Cl2B, Cl3A, Cl3B, H41C, H41D, H41A, H41B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C41(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C41(H41C,
 H41D), C41(H41A,H41B)
6.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00N(H00N), C00S(H00S), C00W(H00W), C00X(H00X),
 C01C(H01C), C01G(H01G), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9),
  C010(H010), C10(H10), C11(H11), C12(H12), C015(H015), C17(H17), C22(H22),
 C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C32(H32)
;
_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
Pd1 Pd 0.43667(2) 0.45040(2) 0.65109(2) 0.02155(6) Uani 1 1 d . . . . .
Cl1 Cl 0.49455(4) 0.59407(3) 0.66982(3) 0.02810(12) Uani 1 1 d . . . . .
P1 P 0.56581(5) 0.40705(4) 0.74157(3) 0.02554(13) Uani 1 1 d . . . . .
P2 P 0.40048(4) 0.30650(4) 0.63824(3) 0.02394(12) Uani 1 1 d . . . . .
P3 P 0.31222(4) 0.49751(4) 0.55272(3) 0.02248(12) Uani 1 1 d . . . . .
C00G C 0.27823(17) 0.61216(15) 0.55480(12) 0.0264(5) Uani 1 1 d . . . . .
C00H C 0.2030(2) 0.77990(18) 0.55444(16) 0.0403(6) Uani 1 1 d . . . . .
H00H H 0.175333 0.836471 0.553723 0.048 Uiso 1 1 calc R U . . .
C00I C 0.19206(18) 0.44564(15) 0.53183(13) 0.0269(5) Uani 1 1 d . . . . .
C00J C 0.14590(19) 0.41634(18) 0.46459(14) 0.0330(5) Uani 1 1 d . . . . .
H00J H 0.178304 0.421614 0.428442 0.040 Uiso 1 1 calc R U . . .
C00N C 0.27171(19) 0.66734(17) 0.49819(14) 0.0322(5) Uani 1 1 d . . . . .
H00N H 0.292477 0.647376 0.459080 0.039 Uiso 1 1 calc R U . . .
C00S C 0.24977(19) 0.64311(17) 0.61261(13) 0.0322(5) Uani 1 1 d . . . . .
H00S H 0.256951 0.607142 0.652532 0.039 Uiso 1 1 calc R U . . .
C00W C 0.2351(2) 0.75131(18) 0.49846(16) 0.0395(6) Uani 1 1 d . . . . .
H00W H 0.232168 0.789022 0.460065 0.047 Uiso 1 1 calc R U . . .
C00X C 0.0523(2) 0.37938(19) 0.45064(17) 0.0417(6) Uani 1 1 d . . . . .
H00X H 0.020467 0.360249 0.404864 0.050 Uiso 1 1 calc R U . . .
C1 C 0.5822(2) 0.46252(16) 0.82441(12) 0.0302(5) Uani 1 1 d . . . . .
C01C C 0.0060(2) 0.3707(2) 0.50364(19) 0.0451(7) Uani 1 1 d . . . . .
H01C H -0.057371 0.344748 0.494377 0.054 Uiso 1 1 calc R U . . .
C01G C 0.0515(2) 0.3996(2) 0.57001(18) 0.0428(7) Uani 1 1 d . . . . .
H01G H 0.019437 0.393020 0.606213 0.051 Uiso 1 1 calc R U . . .
C2 C 0.6730(2) 0.45987(18) 0.87334(14) 0.0371(6) Uani 1 1 d . . . . .
H2 H 0.728451 0.435465 0.861459 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6820(2) 0.4933(2) 0.93993(14) 0.0423(7) Uani 1 1 d . . . . .
H3 H 0.743388 0.490569 0.973961 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6018(2) 0.53028(19) 0.95632(14) 0.0411(7) Uani 1 1 d . . . . .
H4 H 0.608025 0.552813 1.001776 0.049 Uiso 1 1 calc R U . . .
C5 C 0.5122(2) 0.53482(18) 0.90696(15) 0.0396(6) Uani 1 1 d . . . . .
H5 H 0.457711 0.561489 0.918538 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5013(2) 0.50064(17) 0.84047(13) 0.0339(5) Uani 1 1 d . . . . .
H6 H 0.439650 0.503340 0.806702 0.041 Uiso 1 1 calc R U . . .
C7 C 0.68367(19) 0.41508(16) 0.72094(12) 0.0294(5) Uani 1 1 d . . . . .
C8 C 0.7321(2) 0.34212(18) 0.70494(14) 0.0359(6) Uani 1 1 d . . . . .
H8 H 0.704306 0.285752 0.705395 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8212(2) 0.3521(2) 0.68830(16) 0.0437(7) Uani 1 1 d . . . . .
H9 H 0.853890 0.302310 0.676782 0.052 Uiso 1 1 calc R U . . .
C010 C 0.2110(2) 0.72630(19) 0.61185(15) 0.0388(6) Uani 1 1 d . . . . .
H010 H 0.189901 0.746628 0.650718 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8627(2) 0.4330(2) 0.68828(16) 0.0432(7) Uani 1 1 d . . . . .
H10 H 0.923982 0.438940 0.677141 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8150(2) 0.50628(19) 0.70458(14) 0.0375(6) Uani 1 1 d . . . . .
H11 H 0.844018 0.562225 0.704971 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7254(2) 0.49792(18) 0.72021(13) 0.0324(5) Uani 1 1 d . . . . .
H12 H 0.692253 0.548133 0.730421 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5471(2) 0.29231(16) 0.76032(12) 0.0292(5) Uani 1 1 d . . . . .
H13A H 0.610761 0.265637 0.784744 0.035 Uiso 1 1 calc R U . . .
H13B H 0.502285 0.288124 0.791145 0.035 Uiso 1 1 calc R U . . .
C14 C 0.50297(19) 0.24316(15) 0.69229(12) 0.0284(5) Uani 1 1 d . . . . .
H14A H 0.479101 0.185291 0.702697 0.034 Uiso 1 1 calc R U . . .
H14B H 0.553917 0.234165 0.666813 0.034 Uiso 1 1 calc R U . . .
C15 C 0.35676(17) 0.48576(16) 0.47518(12) 0.0268(5) Uani 1 1 d . . . . .
H15A H 0.362704 0.423027 0.465305 0.032 Uiso 1 1 calc R U . . .
H15B H 0.308529 0.511847 0.434874 0.032 Uiso 1 1 calc R U . . .
C015 C 0.1436(2) 0.43807(17) 0.58430(15) 0.0328(5) Uani 1 1 d . . . . .
H015 H 0.173558 0.459244 0.629787 0.039 Uiso 1 1 calc R U . . .
C16 C 0.45728(17) 0.53020(16) 0.48404(12) 0.0270(5) Uani 1 1 d . . . . .
H16A H 0.463130 0.550179 0.437934 0.032 Uiso 1 1 calc R U . . .
H16B H 0.460962 0.582159 0.514143 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4598(2) 0.22838(19) 0.45763(14) 0.0384(6) Uani 1 1 d . . . . .
H17 H 0.516796 0.221230 0.441140 0.046 Uiso 1 1 calc R U . . .
C21 C 0.29581(19) 0.27649(16) 0.66994(13) 0.0300(5) Uani 1 1 d . . . . .
C22 C 0.2466(2) 0.19758(17) 0.65246(14) 0.0353(6) Uani 1 1 d . . . . .
H22 H 0.267363 0.157229 0.622950 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1666(2) 0.1787(2) 0.67878(16) 0.0428(7) Uani 1 1 d . . . . .
H23 H 0.131101 0.125988 0.665801 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1383(2) 0.2363(2) 0.72400(17) 0.0455(7) Uani 1 1 d . . . . .
H24 H 0.083471 0.222863 0.741617 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1893(2) 0.3129(2) 0.74336(15) 0.0413(6) Uani 1 1 d . . . . .
H25 H 0.170760 0.351393 0.775152 0.050 Uiso 1 1 calc R U . . .
C26 C 0.2676(2) 0.33333(18) 0.71624(13) 0.0347(6) Uani 1 1 d . . . . .
H26 H 0.302449 0.386345 0.729176 0.042 Uiso 1 1 calc R U . . .
C27 C 0.38459(18) 0.26450(15) 0.55068(12) 0.0265(5) Uani 1 1 d . . . . .
C28 C 0.2923(2) 0.24985(16) 0.50567(13) 0.0308(5) Uani 1 1 d . . . . .
H28 H 0.234784 0.257041 0.521638 0.037 Uiso 1 1 calc R U . . .
C29 C 0.2844(2) 0.22460(19) 0.43710(13) 0.0379(6) Uani 1 1 d . . . . .
H29 H 0.221331 0.214726 0.406350 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3676(2) 0.2138(2) 0.41349(14) 0.0418(7) Uani 1 1 d . . . . .
H30 H 0.361516 0.196329 0.366703 0.050 Uiso 1 1 calc R U . . .
C32 C 0.4688(2) 0.25357(16) 0.52642(13) 0.0307(5) Uani 1 1 d . . . . .
H32 H 0.532112 0.263333 0.556876 0.037 Uiso 1 1 calc R U . . .
Cl2A Cl 0.06131(9) 0.11810(8) 0.50515(6) 0.0474(4) Uani 0.638(4) 1 d D . . A 2
Cl2B Cl -0.018(2) 0.127(2) 0.3558(5) 0.106(5) Uani 0.31(3) 1 d D . . A -2
Cl3A Cl 0.0028(4) 0.1510(4) 0.3566(3) 0.0505(19) Uani 0.42(3) 1 d D . . A 2
Cl3B Cl -0.0058(12) 0.0133(8) 0.4683(9) 0.157(8) Uani 0.158(6) 1 d D . . A -2
C41 C 0.0534(4) 0.0751(4) 0.4237(2) 0.0324(10) Uani 0.5 1 d D . P . .
H41C H 0.011805 0.022186 0.417044 0.039 Uiso 0.76(7) 1 calc R U . A 2
H41D H 0.119829 0.057843 0.420591 0.039 Uiso 0.62(9) 1 calc R U . A 2
H41A H 0.099694 0.037820 0.406797 0.039 Uiso 0.16(9) 1 calc R U . A -2
H41B H 0.092860 0.118818 0.455783 0.039 Uiso 0.46(7) 1 calc R U . A -2
S1 S 0.76052(6) 0.06524(5) 0.67589(4) 0.0261(3) Uani 0.781(4) 1 d . . . B 1
F1 F 0.9435(2) 0.0295(2) 0.7375(2) 0.0919(17) Uani 0.793(9) 1 d . . . B 1
F3 F 0.92533(19) 0.1272(2) 0.65790(16) 0.0717(13) Uani 0.796(9) 1 d . . . B 1
O1 O 0.7630(4) -0.0025(4) 0.6266(4) 0.0459(16) Uani 0.81(4) 1 d . . . B 1
O2 O 0.7141(4) 0.1449(5) 0.6462(5) 0.0382(17) Uani 0.76(5) 1 d . . . B 1
O3 O 0.7351(7) 0.0357(4) 0.73784(18) 0.0472(17) Uani 0.82(3) 1 d . . . B 1
C31 C 0.8888(3) 0.0964(3) 0.7091(3) 0.0430(17) Uani 0.783(19) 1 d . . . B 1
F2 F 0.9015(4) 0.1587(6) 0.7578(5) 0.0478(18) Uani 0.77(5) 1 d . . . B 1
S1A S 0.8223(5) 0.0860(3) 0.7117(2) 0.049(2) Uani 0.193(6) 1 d . U . B -1
F1A F 0.8925(10) 0.0833(8) 0.6037(6) 0.069(5) Uani 0.189(9) 1 d . . . B -1
F2A F 0.9378(10) -0.0252(9) 0.6717(6) 0.061(5) Uani 0.166(9) 1 d . . . B -1
F3A F 0.795(3) -0.0199(14) 0.6081(14) 0.069(9) Uani 0.19(3) 1 d . . . B -1
O1A O 0.791(5) 0.0183(15) 0.7489(17) 0.071(12) Uani 0.19(3) 1 d . . . B -1
O2A O 0.901(3) 0.138(4) 0.747(2) 0.082(13) Uani 0.22(6) 1 d . . . B -1
O3A O 0.737(4) 0.1400(17) 0.670(4) 0.072(8) Uani 0.25(5) 1 d . . . B -1
C31A C 0.8641(14) 0.0292(11) 0.6456(9) 0.048(6) Uani 0.187(14) 1 d . . . B -1


_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
Pd1 Cl1 2.3458(5) . ?
Pd1 P1 2.2980(6) . ?
Pd1 P2 2.2651(6) . ?
Pd1 P3 2.3734(6) . ?
P1 C1 1.814(2) . ?
P1 C7 1.815(3) . ?
P1 C13 1.832(2) . ?
P2 C14 1.837(3) . ?
P2 C21 1.808(3) . ?
P2 C27 1.814(2) . ?
P3 C00G 1.826(2) . ?
P3 C00I 1.818(2) . ?
P3 C15 1.818(2) . ?
C00G C00N 1.392(3) . ?
C00G C00S 1.395(4) . ?
C00H H00H 0.9500 . ?
C00H C00W 1.377(4) . ?
C00H C010 1.387(4) . ?
C00I C00J 1.399(4) . ?
C00I C015 1.393(3) . ?
C00J H00J 0.9500 . ?
C00J C00X 1.395(4) . ?
C00N H00N 0.9500 . ?
C00N C00W 1.388(4) . ?
C00S H00S 0.9500 . ?
C00S C010 1.387(4) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C01C 1.383(5) . ?
C1 C2 1.391(4) . ?
C1 C6 1.390(4) . ?
C01C H01C 0.9500 . ?
C01C C01G 1.381(5) . ?
C01G H01G 0.9500 . ?
C01G C015 1.385(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 C12 1.402(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(5) . ?
C010 H010 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.532(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.540(3) . ?
C015 H015 0.9500 . ?
C16 C16 1.520(5) 3_666 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C30 1.382(4) . ?
C17 C32 1.394(4) . ?
C21 C22 1.393(4) . ?
C21 C26 1.399(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(4) . ?
C27 C32 1.403(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(4) . ?
C30 H30 0.9500 . ?
C32 H32 0.9500 . ?
Cl2A Cl3B 1.911(16) . ?
Cl2A C41 1.725(5) . ?
Cl2B C41 1.665(11) . ?
Cl3A C41 1.774(7) . ?
Cl3B C41 1.664(9) . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
S1 O1 1.435(10) . ?
S1 O2 1.439(9) . ?
S1 O3 1.442(4) . ?
S1 C31 1.819(5) . ?
S1 S1A 1.021(6) . ?
S1 F3A 2.02(5) . ?
S1 O1A 1.58(4) . ?
S1 O3A 1.19(3) . ?
S1 C31A 1.805(19) . ?
F1 C31 1.318(5) . ?
F1 S1A 1.862(7) . ?
F1 F2A 1.538(13) . ?
F1 O2A 1.80(6) . ?
F1 C31A 1.877(17) . ?
F3 C31 1.340(6) . ?
F3 S1A 2.112(6) . ?
F3 F1A 1.252(14) . ?
F3 C31A 1.719(19) . ?
O1 S1A 2.161(9) . ?
O1 F3A 0.70(5) . ?
O1 C31A 1.46(2) . ?
O2 S1A 1.951(10) . ?
O3 S1A 1.645(8) . ?
O3 O1A 0.81(6) . ?
C31 F2 1.340(12) . ?
C31 S1A 0.965(6) . ?
C31 O2A 0.97(6) . ?
C31 C31A 1.596(18) . ?
F2 S1A 1.672(11) . ?
S1A O1A 1.410(15) . ?
S1A O2A 1.40(5) . ?
S1A O3A 1.52(7) . ?
S1A C31A 1.799(18) . ?
F1A C31A 1.31(2) . ?
F2A C31A 1.33(2) . ?
F3A C31A 1.30(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
Cl1 Pd1 P3 89.78(2) . . ?
P1 Pd1 Cl1 88.64(2) . . ?
P1 Pd1 P3 175.60(2) . . ?
P2 Pd1 Cl1 172.88(2) . . ?
P2 Pd1 P1 85.13(2) . . ?
P2 Pd1 P3 96.18(2) . . ?
C1 P1 Pd1 117.51(9) . . ?
C1 P1 C7 105.43(12) . . ?
C1 P1 C13 104.88(11) . . ?
C7 P1 Pd1 112.81(8) . . ?
C7 P1 C13 107.44(12) . . ?
C13 P1 Pd1 108.11(8) . . ?
C14 P2 Pd1 109.28(8) . . ?
C21 P2 Pd1 112.88(9) . . ?
C21 P2 C14 104.45(11) . . ?
C21 P2 C27 109.64(12) . . ?
C27 P2 Pd1 114.97(8) . . ?
C27 P2 C14 104.77(11) . . ?
C00G P3 Pd1 114.60(8) . . ?
C00I P3 Pd1 119.92(8) . . ?
C00I P3 C00G 101.12(11) . . ?
C00I P3 C15 105.63(11) . . ?
C15 P3 Pd1 108.92(8) . . ?
C15 P3 C00G 105.38(11) . . ?
C00N C00G P3 121.99(19) . . ?
C00N C00G C00S 119.1(2) . . ?
C00S C00G P3 118.67(19) . . ?
C00W C00H H00H 119.9 . . ?
C00W C00H C010 120.2(3) . . ?
C010 C00H H00H 119.9 . . ?
C00J C00I P3 122.14(19) . . ?
C015 C00I P3 118.3(2) . . ?
C015 C00I C00J 119.5(2) . . ?
C00I C00J H00J 120.0 . . ?
C00X C00J C00I 120.0(3) . . ?
C00X C00J H00J 120.0 . . ?
C00G C00N H00N 119.8 . . ?
C00W C00N C00G 120.5(3) . . ?
C00W C00N H00N 119.8 . . ?
C00G C00S H00S 120.0 . . ?
C010 C00S C00G 120.1(2) . . ?
C010 C00S H00S 120.0 . . ?
C00H C00W C00N 119.9(3) . . ?
C00H C00W H00W 120.0 . . ?
C00N C00W H00W 120.0 . . ?
C00J C00X H00X 120.1 . . ?
C01C C00X C00J 119.8(3) . . ?
C01C C00X H00X 120.1 . . ?
C2 C1 P1 119.8(2) . . ?
C6 C1 P1 119.2(2) . . ?
C6 C1 C2 120.7(2) . . ?
C00X C01C H01C 119.9 . . ?
C01G C01C C00X 120.2(3) . . ?
C01G C01C H01C 119.9 . . ?
C01C C01G H01G 119.7 . . ?
C01C C01G C015 120.7(3) . . ?
C015 C01G H01G 119.7 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 P1 121.9(2) . . ?
C8 C7 C12 119.7(2) . . ?
C12 C7 P1 118.4(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C00H C010 H010 119.9 . . ?
C00S C010 C00H 120.1(3) . . ?
C00S C010 H010 119.9 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
P1 C13 H13A 109.7 . . ?
P1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 P1 109.88(16) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
P2 C14 H14A 109.8 . . ?
P2 C14 H14B 109.8 . . ?
C13 C14 P2 109.41(16) . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
P3 C15 H15A 109.3 . . ?
P3 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 P3 111.68(16) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C00I C015 H015 120.1 . . ?
C01G C015 C00I 119.8(3) . . ?
C01G C015 H015 120.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C16 C16 C15 112.5(2) 3_666 . ?
C16 C16 H16A 109.1 3_666 . ?
C16 C16 H16B 109.1 3_666 . ?
H16A C16 H16B 107.8 . . ?
C30 C17 H17 120.1 . . ?
C30 C17 C32 119.9(3) . . ?
C32 C17 H17 120.1 . . ?
C22 C21 P2 122.2(2) . . ?
C22 C21 C26 119.8(2) . . ?
C26 C21 P2 117.9(2) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.1(3) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
C28 C27 P2 122.35(19) . . ?
C28 C27 C32 119.5(2) . . ?
C32 C27 P2 117.93(18) . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.8 . . ?
C17 C30 H30 119.9 . . ?
C29 C30 C17 120.3(2) . . ?
C29 C30 H30 119.9 . . ?
C17 C32 C27 120.1(2) . . ?
C17 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?
C41 Cl2A Cl3B 54.2(4) . . ?
C41 Cl3B Cl2A 57.2(4) . . ?
Cl2A C41 Cl3A 111.7(4) . . ?
Cl2A C41 H41C 109.3 . . ?
Cl2A C41 H41D 109.3 . . ?
Cl2A C41 H41A 130.7 . . ?
Cl2A C41 H41B 41.3 . . ?
Cl2B C41 Cl2A 117.0(7) . . ?
Cl2B C41 Cl3A 15.3(15) . . ?
Cl2B C41 H41C 94.1 . . ?
Cl2B C41 H41D 117.6 . . ?
Cl2B C41 H41A 108.5 . . ?
Cl2B C41 H41B 108.5 . . ?
Cl3A C41 H41C 109.3 . . ?
Cl3A C41 H41D 109.3 . . ?
Cl3A C41 H41A 107.2 . . ?
Cl3A C41 H41B 95.1 . . ?
Cl3B C41 Cl2A 68.6(7) . . ?
Cl3B C41 Cl2B 115.0(16) . . ?
Cl3B C41 Cl3A 128.0(7) . . ?
Cl3B C41 H41C 40.7 . . ?
Cl3B C41 H41D 119.6 . . ?
Cl3B C41 H41A 108.5 . . ?
Cl3B C41 H41B 108.5 . . ?
H41C C41 H41D 107.9 . . ?
H41C C41 H41A 84.2 . . ?
H41C C41 H41B 148.7 . . ?
H41D C41 H41A 26.7 . . ?
H41D C41 H41B 80.8 . . ?
H41A C41 H41B 107.5 . . ?
O1 S1 O2 115.1(4) . . ?
O1 S1 O3 114.3(3) . . ?
O1 S1 C31 103.8(3) . . ?
O1 S1 F3A 12.8(9) . . ?
O1 S1 O1A 104.4(8) . . ?
O1 S1 C31A 52.0(6) . . ?
O2 S1 O3 115.5(5) . . ?
O2 S1 C31 103.2(3) . . ?
O2 S1 F3A 115.9(5) . . ?
O2 S1 O1A 138.8(13) . . ?
O2 S1 C31A 116.4(6) . . ?
O3 S1 C31 102.6(3) . . ?
O3 S1 F3A 121.4(7) . . ?
O3 S1 O1A 30.6(19) . . ?
O3 S1 C31A 126.3(6) . . ?
C31 S1 F3A 91.5(10) . . ?
S1A S1 O1 122.3(3) . . ?
S1A S1 O2 103.6(4) . . ?
S1A S1 O3 81.9(3) . . ?
S1A S1 C31 23.0(3) . . ?
S1A S1 F3A 111.0(10) . . ?
S1A S1 O1A 61.4(17) . . ?
S1A S1 O3A 86(4) . . ?
S1A S1 C31A 73.2(6) . . ?
O1A S1 C31 77(2) . . ?
O1A S1 F3A 105.2(12) . . ?
O1A S1 C31A 97(2) . . ?
O3A S1 O1 133(3) . . ?
O3A S1 O2 19(4) . . ?
O3A S1 O3 105(2) . . ?
O3A S1 C31 91(3) . . ?
O3A S1 F3A 131(3) . . ?
O3A S1 O1A 122(3) . . ?
O3A S1 C31A 119.3(14) . . ?
C31A S1 C31 52.3(6) . . ?
C31A S1 F3A 39.4(12) . . ?
C31 F1 S1A 29.5(2) . . ?
C31 F1 F2A 99.6(5) . . ?
C31 F1 O2A 31.6(14) . . ?
C31 F1 C31A 56.7(6) . . ?
S1A F1 C31A 57.5(6) . . ?
F2A F1 S1A 100.4(5) . . ?
F2A F1 O2A 130.3(14) . . ?
F2A F1 C31A 44.4(7) . . ?
O2A F1 S1A 44.8(12) . . ?
O2A F1 C31A 88.3(14) . . ?
C31 F3 S1A 19.8(2) . . ?
C31 F3 C31A 61.4(6) . . ?
F1A F3 C31 109.5(6) . . ?
F1A F3 S1A 97.2(6) . . ?
F1A F3 C31A 49.3(8) . . ?
C31A F3 S1A 54.9(6) . . ?
S1 O1 S1A 23.56(18) . . ?
S1 O1 C31A 77.1(8) . . ?
F3A O1 S1 140.1(16) . . ?
F3A O1 S1A 118.8(16) . . ?
F3A O1 C31A 63.3(16) . . ?
C31A O1 S1A 55.6(7) . . ?
S1 O2 S1A 30.6(2) . . ?
S1 O3 S1A 37.9(2) . . ?
O1A O3 S1 83.9(15) . . ?
O1A O3 S1A 58.9(12) . . ?
F1 C31 S1 111.4(4) . . ?
F1 C31 F3 107.6(4) . . ?
F1 C31 F2 107.0(4) . . ?
F1 C31 C31A 79.6(7) . . ?
F3 C31 S1 111.1(3) . . ?
F3 C31 C31A 71.1(7) . . ?
F2 C31 S1 112.5(4) . . ?
F2 C31 F3 107.0(5) . . ?
F2 C31 C31A 173.4(7) . . ?
S1A C31 S1 24.4(3) . . ?
S1A C31 F1 108.3(6) . . ?
S1A C31 F3 132.1(5) . . ?
S1A C31 F2 91.5(5) . . ?
S1A C31 O2A 93(2) . . ?
S1A C31 C31A 85.5(9) . . ?
O2A C31 S1 115(2) . . ?
O2A C31 F1 103(3) . . ?
O2A C31 F3 109(2) . . ?
O2A C31 F2 4(3) . . ?
O2A C31 C31A 177(3) . . ?
C31A C31 S1 63.4(7) . . ?
C31 F2 S1A 35.2(3) . . ?
S1 S1A F1 126.9(3) . . ?
S1 S1A F3 108.3(3) . . ?
S1 S1A O1 34.2(3) . . ?
S1 S1A O2 45.8(3) . . ?
S1 S1A O3 60.2(3) . . ?
S1 S1A F2 156.3(5) . . ?
S1 S1A O1A 79(2) . . ?
S1 S1A O2A 161.1(17) . . ?
S1 S1A O3A 51.5(18) . . ?
S1 S1A C31A 73.8(7) . . ?
F1 S1A F3 65.0(3) . . ?
F1 S1A O1 93.6(3) . . ?
F1 S1A O2 154.1(4) . . ?
F3 S1A O1 88.2(3) . . ?
O2 S1A F3 92.5(3) . . ?
O2 S1A O1 72.1(3) . . ?
O3 S1A F1 113.7(4) . . ?
O3 S1A F3 165.6(3) . . ?
O3 S1A O1 77.6(3) . . ?
O3 S1A O2 84.8(5) . . ?
O3 S1A F2 125.9(4) . . ?
O3 S1A C31A 114.7(7) . . ?
C31 S1A S1 132.6(5) . . ?
C31 S1A F1 42.2(4) . . ?
C31 S1A F3 28.1(3) . . ?
C31 S1A O1 104.1(5) . . ?
C31 S1A O2 119.2(5) . . ?
C31 S1A O3 155.6(6) . . ?
C31 S1A F2 53.2(5) . . ?
C31 S1A O1A 126(3) . . ?
C31 S1A O2A 44(2) . . ?
C31 S1A O3A 121.4(10) . . ?
C31 S1A C31A 62.2(7) . . ?
F2 S1A F1 74.2(4) . . ?
F2 S1A F3 68.3(3) . . ?
F2 S1A O1 156.2(5) . . ?
F2 S1A O2 110.5(3) . . ?
F2 S1A C31A 115.2(8) . . ?
O1A S1A F1 84(3) . . ?
O1A S1A F3 147(2) . . ?
O1A S1A O1 80.7(12) . . ?
O1A S1A O2 113(3) . . ?
O1A S1A O3 29(3) . . ?
O1A S1A F2 117.3(18) . . ?
O1A S1A O3A 112(3) . . ?
O1A S1A C31A 103.5(12) . . ?
O2A S1A F1 65(2) . . ?
O2A S1A F3 61.1(18) . . ?
O2A S1A O1 148(2) . . ?
O2A S1A O2 116(2) . . ?
O2A S1A O3 132.4(17) . . ?
O2A S1A F2 10(2) . . ?
O2A S1A O1A 119(3) . . ?
O2A S1A O3A 112(3) . . ?
O2A S1A C31A 106(2) . . ?
O3A S1A F1 160.5(12) . . ?
O3A S1A F3 96.2(10) . . ?
O3A S1A O1 80(2) . . ?
O3A S1A O2 8(2) . . ?
O3A S1A O3 83.1(10) . . ?
O3A S1A F2 104.9(18) . . ?
O3A S1A C31A 103.0(19) . . ?
C31A S1A F1 61.6(6) . . ?
C31A S1A F3 51.4(7) . . ?
C31A S1A O1 42.0(7) . . ?
C31A S1A O2 94.8(6) . . ?
F3 F1A C31A 84.3(10) . . ?
C31A F2A F1 81.4(10) . . ?
O1 F3A S1 27.1(10) . . ?
O1 F3A C31A 88(2) . . ?
C31A F3A S1 61.3(18) . . ?
O3 O1A S1 66(3) . . ?
O3 O1A S1A 92(3) . . ?
S1A O1A S1 39.5(8) . . ?
C31 O2A F1 46(3) . . ?
C31 O2A S1A 43.6(18) . . ?
S1A O2A F1 70(3) . . ?
S1 O3A S1A 42(2) . . ?
S1 C31A F1 90.1(8) . . ?
F3 C31A S1 96.0(8) . . ?
F3 C31A F1 73.1(7) . . ?
F3 C31A S1A 73.7(7) . . ?
O1 C31A S1 50.8(7) . . ?
O1 C31A F1 123.1(12) . . ?
O1 C31A F3 138.5(12) . . ?
O1 C31A C31 114.6(13) . . ?
O1 C31A S1A 82.4(10) . . ?
C31 C31A S1 64.3(7) . . ?
C31 C31A F1 43.7(5) . . ?
C31 C31A F3 47.5(6) . . ?
C31 C31A S1A 32.3(4) . . ?
S1A C31A S1 32.9(4) . . ?
S1A C31A F1 60.8(6) . . ?
F1A C31A S1 115.2(12) . . ?
F1A C31A F1 114.5(14) . . ?
F1A C31A F3 46.4(9) . . ?
F1A C31A O1 119.1(13) . . ?
F1A C31A C31 93.0(12) . . ?
F1A C31A S1A 111.7(12) . . ?
F1A C31A F2A 108.1(16) . . ?
F2A C31A S1 132.8(13) . . ?
F2A C31A F1 54.1(8) . . ?
F2A C31A F3 100.5(13) . . ?
F2A C31A O1 120.2(15) . . ?
F2A C31A C31 96.3(12) . . ?
F2A C31A S1A 112.9(12) . . ?
F3A C31A S1 79(3) . . ?
F3A C31A F1 136.4(16) . . ?
F3A C31A F3 149.4(14) . . ?
F3A C31A O1 29(2) . . ?
F3A C31A C31 143(3) . . ?
F3A C31A S1A 111(3) . . ?
F3A C31A F1A 108.2(19) . . ?
F3A C31A F2A 105(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 -159.76(18) . . . . ?
Pd1 P1 C1 C6 25.8(2) . . . . ?
Pd1 P1 C7 C8 -103.6(2) . . . . ?
Pd1 P1 C7 C12 75.30(19) . . . . ?
Pd1 P1 C13 C14 37.34(19) . . . . ?
Pd1 P2 C14 C13 36.38(18) . . . . ?
Pd1 P2 C21 C22 164.25(19) . . . . ?
Pd1 P2 C21 C26 -19.0(2) . . . . ?
Pd1 P2 C27 C28 -101.2(2) . . . . ?
Pd1 P2 C27 C32 73.4(2) . . . . ?
Pd1 P3 C00G C00N 131.37(19) . . . . ?
Pd1 P3 C00G C00S -54.3(2) . . . . ?
Pd1 P3 C00I C00J -131.20(19) . . . . ?
Pd1 P3 C00I C015 51.2(2) . . . . ?
Pd1 P3 C15 C16 -52.19(18) . . . . ?
P1 C1 C2 C3 -172.2(2) . . . . ?
P1 C1 C6 C5 173.2(2) . . . . ?
P1 C7 C8 C9 178.8(2) . . . . ?
P1 C7 C12 C11 -179.9(2) . . . . ?
P1 C13 C14 P2 -46.8(2) . . . . ?
P2 C21 C22 C23 179.9(2) . . . . ?
P2 C21 C26 C25 -178.6(2) . . . . ?
P2 C27 C28 C29 174.5(2) . . . . ?
P2 C27 C32 C17 -174.7(2) . . . . ?
P3 C00G C00N C00W 172.7(2) . . . . ?
P3 C00G C00S C010 -171.3(2) . . . . ?
P3 C00I C00J C00X -178.0(2) . . . . ?
P3 C00I C015 C01G 179.4(2) . . . . ?
P3 C15 C16 C16 88.4(3) . . . 3_666 ?
C00G P3 C00I C00J 101.7(2) . . . . ?
C00G P3 C00I C015 -75.9(2) . . . . ?
C00G P3 C15 C16 71.23(19) . . . . ?
C00G C00N C00W C00H -1.3(4) . . . . ?
C00G C00S C010 C00H -1.8(4) . . . . ?
C00I P3 C00G C00N -98.2(2) . . . . ?
C00I P3 C00G C00S 76.2(2) . . . . ?
C00I P3 C15 C16 177.77(17) . . . . ?
C00I C00J C00X C01C -0.9(4) . . . . ?
C00J C00I C015 C01G 1.7(4) . . . . ?
C00J C00X C01C C01G 0.9(5) . . . . ?
C00N C00G C00S C010 3.2(4) . . . . ?
C00S C00G C00N C00W -1.6(4) . . . . ?
C00W C00H C010 C00S -1.1(4) . . . . ?
C00X C01C C01G C015 0.4(5) . . . . ?
C1 P1 C7 C8 126.9(2) . . . . ?
C1 P1 C7 C12 -54.2(2) . . . . ?
C1 P1 C13 C14 163.48(18) . . . . ?
C1 C2 C3 C4 -1.4(4) . . . . ?
C01C C01G C015 C00I -1.8(4) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C6 C1 C2 C3 2.1(4) . . . . ?
C7 P1 C1 C2 -33.1(2) . . . . ?
C7 P1 C1 C6 152.5(2) . . . . ?
C7 P1 C13 C14 -84.68(19) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C7 C12 C11 -0.9(4) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C010 C00H C00W C00N 2.7(4) . . . . ?
C10 C11 C12 C7 1.3(4) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
C13 P1 C1 C2 80.2(2) . . . . ?
C13 P1 C1 C6 -94.2(2) . . . . ?
C13 P1 C7 C8 15.4(2) . . . . ?
C13 P1 C7 C12 -165.65(19) . . . . ?
C14 P2 C21 C22 -77.1(2) . . . . ?
C14 P2 C21 C26 99.6(2) . . . . ?
C14 P2 C27 C28 138.8(2) . . . . ?
C14 P2 C27 C32 -46.5(2) . . . . ?
C15 P3 C00G C00N 11.7(2) . . . . ?
C15 P3 C00G C00S -174.02(19) . . . . ?
C15 P3 C00I C00J -7.9(2) . . . . ?
C15 P3 C00I C015 174.52(19) . . . . ?
C015 C00I C00J C00X -0.4(4) . . . . ?
C21 P2 C14 C13 -84.65(19) . . . . ?
C21 P2 C27 C28 27.2(2) . . . . ?
C21 P2 C27 C32 -158.11(19) . . . . ?
C21 C22 C23 C24 -2.3(4) . . . . ?
C22 C21 C26 C25 -1.8(4) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C23 C24 C25 C26 1.6(5) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C26 C21 C22 C23 3.2(4) . . . . ?
C27 P2 C14 C13 160.07(17) . . . . ?
C27 P2 C21 C22 34.7(3) . . . . ?
C27 P2 C21 C26 -148.6(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C27 C32 C17 0.1(4) . . . . ?
C28 C29 C30 C17 -0.3(4) . . . . ?
C30 C17 C32 C27 -0.3(4) . . . . ?
C32 C17 C30 C29 0.4(4) . . . . ?
C32 C27 C28 C29 -0.1(4) . . . . ?
Cl2A Cl3B C41 Cl2B -110.8(11) . . . . ?
Cl2A Cl3B C41 Cl3A -101.4(7) . . . . ?
Cl3B Cl2A C41 Cl2B 108.1(18) . . . . ?
Cl3B Cl2A C41 Cl3A 123.8(7) . . . . ?
S1 O1 F3A C31A 9(3) . . . . ?
S1 O1 C31A F1 58.2(10) . . . . ?
S1 O1 C31A F3 -44.2(16) . . . . ?
S1 O1 C31A C31 8.8(8) . . . . ?
S1 O1 C31A S1A 10.6(3) . . . . ?
S1 O1 C31A F1A -100.0(15) . . . . ?
S1 O1 C31A F2A 122.7(15) . . . . ?
S1 O1 C31A F3A -174.2(17) . . . . ?
S1 O3 S1A F1 -120.3(4) . . . . ?
S1 O3 S1A F3 -38.8(19) . . . . ?
S1 O3 S1A O1 -31.8(2) . . . . ?
S1 O3 S1A O2 41.0(3) . . . . ?
S1 O3 S1A C31 -128.6(13) . . . . ?
S1 O3 S1A F2 152.6(6) . . . . ?
S1 O3 S1A O1A -125(2) . . . . ?
S1 O3 S1A O2A 162(3) . . . . ?
S1 O3 S1A O3A 49(2) . . . . ?
S1 O3 S1A C31A -52.0(7) . . . . ?
S1 O3 O1A S1A 30.4(9) . . . . ?
S1 C31 F2 S1A 13.0(3) . . . . ?
S1 C31 S1A F1 101.6(7) . . . . ?
S1 C31 S1A F3 -35.2(11) . . . . ?
S1 C31 S1A O1 22.0(5) . . . . ?
S1 C31 S1A O2 -55.1(6) . . . . ?
S1 C31 S1A O3 112.9(15) . . . . ?
S1 C31 S1A F2 -149.9(6) . . . . ?
S1 C31 S1A O1A 110.7(13) . . . . ?
S1 C31 S1A O2A -154(3) . . . . ?
S1 C31 S1A O3A -65(2) . . . . ?
S1 C31 S1A C31A 24.2(9) . . . . ?
S1 C31 O2A F1 121.1(15) . . . . ?
S1 C31 O2A S1A 11.5(10) . . . . ?
S1 C31 C31A F1 -120.5(5) . . . . ?
S1 C31 C31A F3 126.6(5) . . . . ?
S1 C31 C31A O1 -7.5(7) . . . . ?
S1 C31 C31A S1A -10.9(4) . . . . ?
S1 C31 C31A F1A 116.5(11) . . . . ?
S1 C31 C31A F2A -134.9(13) . . . . ?
S1 C31 C31A F3A -10(2) . . . . ?
S1 S1A O1A O3 -46.4(19) . . . . ?
S1 S1A O2A F1 -134(6) . . . . ?
S1 S1A O2A C31 -88(8) . . . . ?
S1 S1A C31A F1 -150.1(6) . . . . ?
S1 S1A C31A F3 130.5(6) . . . . ?
S1 S1A C31A O1 -15.2(5) . . . . ?
S1 S1A C31A C31 161.7(7) . . . . ?
S1 S1A C31A F1A 103.1(13) . . . . ?
S1 S1A C31A F2A -134.8(15) . . . . ?
S1 S1A C31A F3A -17.6(11) . . . . ?
S1 F3A C31A F1 79(3) . . . . ?
S1 F3A C31A F3 -84(5) . . . . ?
S1 F3A C31A O1 4.6(13) . . . . ?
S1 F3A C31A C31 9.0(19) . . . . ?
S1 F3A C31A S1A 9.6(6) . . . . ?
S1 F3A C31A F1A -113.2(16) . . . . ?
S1 F3A C31A F2A 131.7(15) . . . . ?
F1 C31 F2 S1A -109.7(7) . . . . ?
F1 C31 S1A S1 -101.6(7) . . . . ?
F1 C31 S1A F3 -136.8(9) . . . . ?
F1 C31 S1A O1 -79.6(5) . . . . ?
F1 C31 S1A O2 -156.7(4) . . . . ?
F1 C31 S1A O3 11.4(15) . . . . ?
F1 C31 S1A F2 108.5(6) . . . . ?
F1 C31 S1A O1A 9.1(13) . . . . ?
F1 C31 S1A O2A 104(3) . . . . ?
F1 C31 S1A O3A -166(2) . . . . ?
F1 C31 S1A C31A -77.4(7) . . . . ?
F1 C31 O2A S1A -109.5(8) . . . . ?
F1 C31 C31A S1 120.5(5) . . . . ?
F1 C31 C31A F3 -112.9(5) . . . . ?
F1 C31 C31A O1 113.0(11) . . . . ?
F1 C31 C31A S1A 109.6(6) . . . . ?
F1 C31 C31A F1A -123.0(11) . . . . ?
F1 C31 C31A F2A -14.4(10) . . . . ?
F1 C31 C31A F3A 111(2) . . . . ?
F1 S1A O1A S1 -129.3(4) . . . . ?
F1 S1A O1A O3 -175.7(19) . . . . ?
F1 S1A O2A C31 45.8(18) . . . . ?
F1 S1A O3A S1 93(5) . . . . ?
F1 S1A C31A S1 150.1(6) . . . . ?
F1 S1A C31A F3 -79.4(6) . . . . ?
F1 S1A C31A O1 134.9(9) . . . . ?
F1 S1A C31A C31 -48.2(5) . . . . ?
F1 S1A C31A F1A -106.8(15) . . . . ?
F1 S1A C31A F2A 15.3(12) . . . . ?
F1 S1A C31A F3A 132.5(14) . . . . ?
F1 F2A C31A S1 -48.3(18) . . . . ?
F1 F2A C31A F3 60.1(9) . . . . ?
F1 F2A C31A O1 -111.1(15) . . . . ?
F1 F2A C31A C31 12.2(9) . . . . ?
F1 F2A C31A S1A -16.5(12) . . . . ?
F1 F2A C31A F1A 107.5(14) . . . . ?
F1 F2A C31A F3A -137(2) . . . . ?
F3 C31 F2 S1A 135.2(5) . . . . ?
F3 C31 S1A S1 35.2(11) . . . . ?
F3 C31 S1A F1 136.8(9) . . . . ?
F3 C31 S1A O1 57.2(7) . . . . ?
F3 C31 S1A O2 -19.9(9) . . . . ?
F3 C31 S1A O3 148.2(9) . . . . ?
F3 C31 S1A F2 -114.7(8) . . . . ?
F3 C31 S1A O1A 145.9(11) . . . . ?
F3 C31 S1A O2A -119(3) . . . . ?
F3 C31 S1A O3A -29(3) . . . . ?
F3 C31 S1A C31A 59.4(8) . . . . ?
F3 C31 O2A F1 -114.0(12) . . . . ?
F3 C31 O2A S1A 136.5(11) . . . . ?
F3 C31 C31A S1 -126.6(5) . . . . ?
F3 C31 C31A F1 112.9(5) . . . . ?
F3 C31 C31A O1 -134.2(11) . . . . ?
F3 C31 C31A S1A -137.5(5) . . . . ?
F3 C31 C31A F1A -10.1(9) . . . . ?
F3 C31 C31A F2A 98.5(12) . . . . ?
F3 C31 C31A F3A -136(2) . . . . ?
F3 S1A O1A S1 -107(3) . . . . ?
F3 S1A O1A O3 -153.1(18) . . . . ?
F3 S1A O2A F1 -73.9(15) . . . . ?
F3 S1A O2A C31 -28.1(10) . . . . ?
F3 S1A O3A S1 108.4(9) . . . . ?
F3 S1A C31A S1 -130.5(6) . . . . ?
F3 S1A C31A F1 79.4(6) . . . . ?
F3 S1A C31A O1 -145.7(10) . . . . ?
F3 S1A C31A C31 31.2(5) . . . . ?
F3 S1A C31A F1A -27.3(10) . . . . ?
F3 S1A C31A F2A 94.8(15) . . . . ?
F3 S1A C31A F3A -148.1(15) . . . . ?
F3 F1A C31A S1 73.2(12) . . . . ?
F3 F1A C31A F1 -29.3(12) . . . . ?
F3 F1A C31A O1 130.7(14) . . . . ?
F3 F1A C31A C31 10.3(9) . . . . ?
F3 F1A C31A S1A 37.5(12) . . . . ?
F3 F1A C31A F2A -87.4(13) . . . . ?
F3 F1A C31A F3A 160(3) . . . . ?
O1 S1 O2 S1A -136.1(4) . . . . ?
O1 S1 O3 S1A 121.8(4) . . . . ?
O1 S1 O3 O1A 76.9(16) . . . . ?
O1 S1 C31 F1 -58.4(5) . . . . ?
O1 S1 C31 F3 61.6(4) . . . . ?
O1 S1 C31 F2 -178.5(4) . . . . ?
O1 S1 C31 S1A -145.7(7) . . . . ?
O1 S1 C31 O2A -175(3) . . . . ?
O1 S1 C31 C31A 7.2(7) . . . . ?
O1 S1 S1A F1 -15.1(5) . . . . ?
O1 S1 S1A F3 56.9(4) . . . . ?
O1 S1 S1A O2 132.0(4) . . . . ?
O1 S1 S1A O3 -113.6(4) . . . . ?
O1 S1 S1A C31 40.3(8) . . . . ?
O1 S1 S1A F2 134.3(12) . . . . ?
O1 S1 S1A O1A -89.5(18) . . . . ?
O1 S1 S1A O2A 110(7) . . . . ?
O1 S1 S1A O3A 140.2(16) . . . . ?
O1 S1 S1A C31A 18.2(6) . . . . ?
O1 S1 O1A O3 -113.6(12) . . . . ?
O1 S1 O1A S1A 119.2(6) . . . . ?
O1 S1 O3A S1A -132(2) . . . . ?
O1 S1 C31A F1 -134.6(9) . . . . ?
O1 S1 C31A F3 152.3(10) . . . . ?
O1 S1 C31A C31 -171.2(9) . . . . ?
O1 S1 C31A S1A -160.4(6) . . . . ?
O1 S1 C31A F1A 108.1(15) . . . . ?
O1 S1 C31A F2A -97(2) . . . . ?
O1 S1 C31A F3A 2.8(9) . . . . ?
O1 S1A O1A S1 -34.7(3) . . . . ?
O1 S1A O1A O3 -81(2) . . . . ?
O1 S1A O2A F1 -53(3) . . . . ?
O1 S1A O2A C31 -7(5) . . . . ?
O1 S1A O3A S1 21.4(9) . . . . ?
O1 S1A C31A S1 15.2(5) . . . . ?
O1 S1A C31A F1 -134.9(9) . . . . ?
O1 S1A C31A F3 145.7(10) . . . . ?
O1 S1A C31A C31 176.9(10) . . . . ?
O1 S1A C31A F1A 118.3(15) . . . . ?
O1 S1A C31A F2A -119.6(17) . . . . ?
O1 S1A C31A F3A -2.4(9) . . . . ?
O1 F3A C31A S1 -4.6(13) . . . . ?
O1 F3A C31A F1 74(3) . . . . ?
O1 F3A C31A F3 -88(5) . . . . ?
O1 F3A C31A C31 4(3) . . . . ?
O1 F3A C31A S1A 5.0(18) . . . . ?
O1 F3A C31A F1A -118(2) . . . . ?
O1 F3A C31A F2A 127.1(18) . . . . ?
O2 S1 O1 S1A 127.1(4) . . . . ?
O2 S1 O1 F3A 97(2) . . . . ?
O2 S1 O1 C31A 104.8(7) . . . . ?
O2 S1 O3 S1A -101.3(4) . . . . ?
O2 S1 O3 O1A -146.2(17) . . . . ?
O2 S1 C31 F1 -178.8(5) . . . . ?
O2 S1 C31 F3 -58.8(5) . . . . ?
O2 S1 C31 F2 61.0(6) . . . . ?
O2 S1 C31 S1A 93.9(8) . . . . ?
O2 S1 C31 O2A 65(3) . . . . ?
O2 S1 C31 C31A -113.3(8) . . . . ?
O2 S1 S1A F1 -147.1(5) . . . . ?
O2 S1 S1A F3 -75.1(4) . . . . ?
O2 S1 S1A O1 -132.0(4) . . . . ?
O2 S1 S1A O3 114.4(5) . . . . ?
O2 S1 S1A C31 -91.7(8) . . . . ?
O2 S1 S1A F2 2.3(13) . . . . ?
O2 S1 S1A O1A 138.5(18) . . . . ?
O2 S1 S1A O2A -22(7) . . . . ?
O2 S1 S1A O3A 8.2(17) . . . . ?
O2 S1 S1A C31A -113.8(7) . . . . ?
O2 S1 O1A O3 50(3) . . . . ?
O2 S1 O1A S1A -78(3) . . . . ?
O2 S1 O3A S1A -155(5) . . . . ?
O2 S1 C31A F1 123.0(5) . . . . ?
O2 S1 C31A F3 50.0(9) . . . . ?
O2 S1 C31A O1 -102.3(6) . . . . ?
O2 S1 C31A C31 86.5(6) . . . . ?
O2 S1 C31A S1A 97.2(5) . . . . ?
O2 S1 C31A F1A 5.7(16) . . . . ?
O2 S1 C31A F2A 160.2(17) . . . . ?
O2 S1 C31A F3A -99.5(10) . . . . ?
O2 S1A O1A S1 31.1(6) . . . . ?
O2 S1A O1A O3 -15(2) . . . . ?
O2 S1A O2A F1 -151.3(7) . . . . ?
O2 S1A O2A C31 -106(2) . . . . ?
O2 S1A O3A S1 45(8) . . . . ?
O2 S1A C31A S1 -41.1(3) . . . . ?
O2 S1A C31A F1 168.8(4) . . . . ?
O2 S1A C31A F3 89.3(5) . . . . ?
O2 S1A C31A O1 -56.3(7) . . . . ?
O2 S1A C31A C31 120.6(5) . . . . ?
O2 S1A C31A F1A 62.0(13) . . . . ?
O2 S1A C31A F2A -175.9(14) . . . . ?
O2 S1A C31A F3A -58.8(13) . . . . ?
O3 S1 O1 S1A -95.8(5) . . . . ?
O3 S1 O1 F3A -126(2) . . . . ?
O3 S1 O1 C31A -118.1(8) . . . . ?
O3 S1 O2 S1A 87.4(4) . . . . ?
O3 S1 C31 F1 60.9(5) . . . . ?
O3 S1 C31 F3 -179.1(4) . . . . ?
O3 S1 C31 F2 -59.3(6) . . . . ?
O3 S1 C31 S1A -26.4(8) . . . . ?
O3 S1 C31 O2A -55(3) . . . . ?
O3 S1 C31 C31A 126.4(8) . . . . ?
O3 S1 S1A F1 98.6(5) . . . . ?
O3 S1 S1A F3 170.6(4) . . . . ?
O3 S1 S1A O1 113.6(4) . . . . ?
O3 S1 S1A O2 -114.4(5) . . . . ?
O3 S1 S1A C31 154.0(8) . . . . ?
O3 S1 S1A F2 -112.1(13) . . . . ?
O3 S1 S1A O1A 24.1(15) . . . . ?
O3 S1 S1A O2A -137(7) . . . . ?
O3 S1 S1A O3A -106.1(16) . . . . ?
O3 S1 S1A C31A 131.8(7) . . . . ?
O3 S1 O1A S1A -127.2(15) . . . . ?
O3 S1 O3A S1A 80.6(10) . . . . ?
O3 S1 C31A F1 -40.4(10) . . . . ?
O3 S1 C31A F3 -113.4(6) . . . . ?
O3 S1 C31A O1 94.3(6) . . . . ?
O3 S1 C31A C31 -76.9(7) . . . . ?
O3 S1 C31A S1A -66.2(6) . . . . ?
O3 S1 C31A F1A -157.7(10) . . . . ?
O3 S1 C31A F2A -3(2) . . . . ?
O3 S1 C31A F3A 97.1(10) . . . . ?
O3 S1A O1A S1 46(2) . . . . ?
O3 S1A O2A F1 100(2) . . . . ?
O3 S1A O2A C31 146.0(13) . . . . ?
O3 S1A O3A S1 -57.1(8) . . . . ?
O3 S1A C31A S1 45.4(5) . . . . ?
O3 S1A C31A F1 -104.7(6) . . . . ?
O3 S1A C31A F3 175.8(5) . . . . ?
O3 S1A C31A O1 30.2(9) . . . . ?
O3 S1A C31A C31 -152.9(7) . . . . ?
O3 S1A C31A F1A 148.5(12) . . . . ?
O3 S1A C31A F2A -89.4(15) . . . . ?
O3 S1A C31A F3A 27.8(14) . . . . ?
C31 S1 O1 S1A 15.1(3) . . . . ?
C31 S1 O1 F3A -15(2) . . . . ?
C31 S1 O1 C31A -7.2(7) . . . . ?
C31 S1 O2 S1A -23.7(3) . . . . ?
C31 S1 O3 S1A 10.1(3) . . . . ?
C31 S1 O3 O1A -34.8(17) . . . . ?
C31 S1 S1A F1 -55.4(7) . . . . ?
C31 S1 S1A F3 16.6(5) . . . . ?
C31 S1 S1A O1 -40.3(8) . . . . ?
C31 S1 S1A O2 91.7(8) . . . . ?
C31 S1 S1A O3 -154.0(8) . . . . ?
C31 S1 S1A F2 94.0(13) . . . . ?
C31 S1 S1A O1A -130(2) . . . . ?
C31 S1 S1A O2A 69(7) . . . . ?
C31 S1 S1A O3A 99.9(17) . . . . ?
C31 S1 S1A C31A -22.1(9) . . . . ?
C31 S1 O1A O3 145.2(15) . . . . ?
C31 S1 O1A S1A 17.9(7) . . . . ?
C31 S1 O3A S1A -22.6(3) . . . . ?
C31 S1 C31A F1 36.5(4) . . . . ?
C31 S1 C31A F3 -36.5(5) . . . . ?
C31 S1 C31A O1 171.2(9) . . . . ?
C31 S1 C31A S1A 10.7(4) . . . . ?
C31 S1 C31A F1A -80.8(14) . . . . ?
C31 S1 C31A F2A 73.7(18) . . . . ?
C31 S1 C31A F3A 174.0(13) . . . . ?
C31 F1 S1A S1 115.5(7) . . . . ?
C31 F1 S1A F3 20.8(5) . . . . ?
C31 F1 S1A O1 107.1(6) . . . . ?
C31 F1 S1A O2 52.3(9) . . . . ?
C31 F1 S1A O3 -174.9(7) . . . . ?
C31 F1 S1A F2 -52.1(6) . . . . ?
C31 F1 S1A O1A -172.6(12) . . . . ?
C31 F1 S1A O2A -47.4(19) . . . . ?
C31 F1 S1A O3A 38(6) . . . . ?
C31 F1 S1A C31A 78.8(9) . . . . ?
C31 F1 F2A C31A -15.0(11) . . . . ?
C31 F1 O2A S1A 43.8(14) . . . . ?
C31 F1 C31A S1 -50.9(5) . . . . ?
C31 F1 C31A F3 45.2(5) . . . . ?
C31 F1 C31A O1 -92.1(13) . . . . ?
C31 F1 C31A S1A -35.2(4) . . . . ?
C31 F1 C31A F1A 67.0(12) . . . . ?
C31 F1 C31A F2A 162.3(13) . . . . ?
C31 F1 C31A F3A -125(4) . . . . ?
C31 F3 F1A C31A -13.0(11) . . . . ?
C31 F3 C31A S1 46.6(5) . . . . ?
C31 F3 C31A F1 -41.7(4) . . . . ?
C31 F3 C31A O1 79.5(18) . . . . ?
C31 F3 C31A S1A 22.1(3) . . . . ?
C31 F3 C31A F1A 166.0(12) . . . . ?
C31 F3 C31A F2A -88.9(10) . . . . ?
C31 F3 C31A F3A 126(6) . . . . ?
C31 F2 S1A S1 -113.5(12) . . . . ?
C31 F2 S1A F1 41.5(4) . . . . ?
C31 F2 S1A F3 -27.4(4) . . . . ?
C31 F2 S1A O1 -19.8(9) . . . . ?
C31 F2 S1A O2 -111.7(6) . . . . ?
C31 F2 S1A O3 149.5(8) . . . . ?
C31 F2 S1A O1A 116(3) . . . . ?
C31 F2 S1A O2A 16(9) . . . . ?
C31 F2 S1A O3A -118.3(14) . . . . ?
C31 F2 S1A C31A -5.8(7) . . . . ?
C31 S1A O1A S1 -135.4(11) . . . . ?
C31 S1A O1A O3 178.1(13) . . . . ?
C31 S1A O2A F1 -45.8(18) . . . . ?
C31 S1A O3A S1 121.8(10) . . . . ?
C31 S1A C31A S1 -161.7(7) . . . . ?
C31 S1A C31A F1 48.2(5) . . . . ?
C31 S1A C31A F3 -31.2(5) . . . . ?
C31 S1A C31A O1 -176.9(10) . . . . ?
C31 S1A C31A F1A -58.6(13) . . . . ?
C31 S1A C31A F2A 63.5(14) . . . . ?
C31 S1A C31A F3A -179.3(15) . . . . ?
F2 C31 S1A S1 149.9(6) . . . . ?
F2 C31 S1A F1 -108.5(6) . . . . ?
F2 C31 S1A F3 114.7(8) . . . . ?
F2 C31 S1A O1 171.9(4) . . . . ?
F2 C31 S1A O2 94.8(5) . . . . ?
F2 C31 S1A O3 -97.1(12) . . . . ?
F2 C31 S1A O1A -99.4(11) . . . . ?
F2 C31 S1A O2A -4(3) . . . . ?
F2 C31 S1A O3A 85(2) . . . . ?
F2 C31 S1A C31A 174.1(7) . . . . ?
F2 C31 O2A F1 -178(100) . . . . ?
F2 C31 O2A S1A 73(32) . . . . ?
F2 S1A O1A S1 161.7(11) . . . . ?
F2 S1A O1A O3 115(3) . . . . ?
F2 S1A O2A F1 153(10) . . . . ?
F2 S1A O2A C31 -161(11) . . . . ?
F2 S1A O3A S1 177.5(8) . . . . ?
F2 S1A C31A S1 -156.5(5) . . . . ?
F2 S1A C31A F1 53.4(6) . . . . ?
F2 S1A C31A F3 -26.0(7) . . . . ?
F2 S1A C31A O1 -171.6(5) . . . . ?
F2 S1A C31A C31 5.2(6) . . . . ?
F2 S1A C31A F1A -53.3(14) . . . . ?
F2 S1A C31A F2A 68.8(15) . . . . ?
F2 S1A C31A F3A -174.1(11) . . . . ?
S1A S1 O1 F3A -30(2) . . . . ?
S1A S1 O1 C31A -22.3(7) . . . . ?
S1A S1 O3 O1A -44.9(16) . . . . ?
S1A S1 C31 F1 87.3(8) . . . . ?
S1A S1 C31 F3 -152.7(9) . . . . ?
S1A S1 C31 F2 -32.8(7) . . . . ?
S1A S1 C31 O2A -29(3) . . . . ?
S1A S1 C31 C31A 152.9(10) . . . . ?
S1A S1 O1A O3 127.2(15) . . . . ?
S1A S1 C31A F1 25.8(5) . . . . ?
S1A S1 C31A F3 -47.2(6) . . . . ?
S1A S1 C31A O1 160.4(6) . . . . ?
S1A S1 C31A C31 -10.7(4) . . . . ?
S1A S1 C31A F1A -91.5(14) . . . . ?
S1A S1 C31A F2A 63.0(18) . . . . ?
S1A S1 C31A F3A 163.3(11) . . . . ?
S1A F1 C31 S1 -25.8(3) . . . . ?
S1A F1 C31 F3 -147.8(8) . . . . ?
S1A F1 C31 F2 97.5(7) . . . . ?
S1A F1 C31 O2A 97(2) . . . . ?
S1A F1 C31 C31A -81.7(9) . . . . ?
S1A F1 F2A C31A 14.9(11) . . . . ?
S1A F1 O2A C31 -43.8(14) . . . . ?
S1A F1 C31A S1 -15.7(3) . . . . ?
S1A F1 C31A F3 80.5(5) . . . . ?
S1A F1 C31A O1 -56.9(11) . . . . ?
S1A F1 C31A C31 35.2(4) . . . . ?
S1A F1 C31A F1A 102.2(13) . . . . ?
S1A F1 C31A F2A -162.5(13) . . . . ?
S1A F1 C31A F3A -90(4) . . . . ?
S1A F3 C31 S1 14.8(5) . . . . ?
S1A F3 C31 F1 137.0(10) . . . . ?
S1A F3 C31 F2 -108.3(8) . . . . ?
S1A F3 C31 O2A -112(3) . . . . ?
S1A F3 C31 C31A 65.1(9) . . . . ?
S1A F3 F1A C31A -29.0(10) . . . . ?
S1A F3 C31A S1 24.6(4) . . . . ?
S1A F3 C31A F1 -63.8(5) . . . . ?
S1A F3 C31A O1 57.5(16) . . . . ?
S1A F3 C31A C31 -22.1(3) . . . . ?
S1A F3 C31A F1A 143.9(12) . . . . ?
S1A F3 C31A F2A -111.0(12) . . . . ?
S1A F3 C31A F3A 104(6) . . . . ?
S1A O1 F3A S1 -13.4(10) . . . . ?
S1A O1 F3A C31A -4.5(16) . . . . ?
S1A O1 C31A S1 -10.6(3) . . . . ?
S1A O1 C31A F1 47.6(9) . . . . ?
S1A O1 C31A F3 -54.7(15) . . . . ?
S1A O1 C31A C31 -1.8(6) . . . . ?
S1A O1 C31A F1A -110.6(16) . . . . ?
S1A O1 C31A F2A 112.1(16) . . . . ?
S1A O1 C31A F3A 175.3(17) . . . . ?
S1A O3 O1A S1 -30.4(9) . . . . ?
S1A C31 O2A F1 109.5(8) . . . . ?
S1A C31 C31A S1 10.9(4) . . . . ?
S1A C31 C31A F1 -109.6(6) . . . . ?
S1A C31 C31A F3 137.5(5) . . . . ?
S1A C31 C31A O1 3.4(10) . . . . ?
S1A C31 C31A F1A 127.4(11) . . . . ?
S1A C31 C31A F2A -124.0(12) . . . . ?
S1A C31 C31A F3A 1(2) . . . . ?
F1A F3 C31 S1 -39.1(7) . . . . ?
F1A F3 C31 F1 83.1(7) . . . . ?
F1A F3 C31 F2 -162.2(7) . . . . ?
F1A F3 C31 S1A -53.9(10) . . . . ?
F1A F3 C31 O2A -166(3) . . . . ?
F1A F3 C31 C31A 11.2(9) . . . . ?
F1A F3 C31A S1 -119.4(12) . . . . ?
F1A F3 C31A F1 152.3(12) . . . . ?
F1A F3 C31A O1 -86.5(19) . . . . ?
F1A F3 C31A C31 -166.0(12) . . . . ?
F1A F3 C31A S1A -143.9(12) . . . . ?
F1A F3 C31A F2A 105.1(15) . . . . ?
F1A F3 C31A F3A -40(6) . . . . ?
F2A F1 C31 S1 68.4(7) . . . . ?
F2A F1 C31 F3 -53.6(7) . . . . ?
F2A F1 C31 F2 -168.3(7) . . . . ?
F2A F1 C31 S1A 94.2(8) . . . . ?
F2A F1 C31 O2A -168(2) . . . . ?
F2A F1 C31 C31A 12.5(10) . . . . ?
F2A F1 S1A S1 24.4(7) . . . . ?
F2A F1 S1A F3 -70.3(6) . . . . ?
F2A F1 S1A O1 16.0(6) . . . . ?
F2A F1 S1A O2 -38.8(10) . . . . ?
F2A F1 S1A O3 94.0(6) . . . . ?
F2A F1 S1A C31 -91.1(8) . . . . ?
F2A F1 S1A F2 -143.3(7) . . . . ?
F2A F1 S1A O1A 96.3(12) . . . . ?
F2A F1 S1A O2A -138.5(18) . . . . ?
F2A F1 S1A O3A -53(6) . . . . ?
F2A F1 S1A C31A -12.3(9) . . . . ?
F2A F1 O2A C31 15(3) . . . . ?
F2A F1 O2A S1A 58.8(19) . . . . ?
F2A F1 C31A S1 146.8(14) . . . . ?
F2A F1 C31A F3 -117.0(13) . . . . ?
F2A F1 C31A O1 105.6(17) . . . . ?
F2A F1 C31A C31 -162.3(13) . . . . ?
F2A F1 C31A S1A 162.5(13) . . . . ?
F2A F1 C31A F1A -95.3(17) . . . . ?
F2A F1 C31A F3A 72(4) . . . . ?
F3A S1 O1 S1A 30(2) . . . . ?
F3A S1 O1 C31A 8(2) . . . . ?
F3A S1 O2 S1A -121.9(12) . . . . ?
F3A S1 O3 S1A 109.7(11) . . . . ?
F3A S1 O3 O1A 64.8(19) . . . . ?
F3A S1 C31 F1 -61.7(6) . . . . ?
F3A S1 C31 F3 58.2(6) . . . . ?
F3A S1 C31 F2 178.1(6) . . . . ?
F3A S1 C31 S1A -149.1(9) . . . . ?
F3A S1 C31 O2A -178(3) . . . . ?
F3A S1 C31 C31A 3.8(8) . . . . ?
F3A S1 S1A F1 -22.0(8) . . . . ?
F3A S1 S1A F3 50.0(7) . . . . ?
F3A S1 S1A O1 -6.9(7) . . . . ?
F3A S1 S1A O2 125.1(8) . . . . ?
F3A S1 S1A O3 -120.5(8) . . . . ?
F3A S1 S1A C31 33.4(10) . . . . ?
F3A S1 S1A F2 127.4(13) . . . . ?
F3A S1 S1A O1A -96.4(19) . . . . ?
F3A S1 S1A O2A 103(7) . . . . ?
F3A S1 S1A O3A 133.3(17) . . . . ?
F3A S1 S1A C31A 11.3(9) . . . . ?
F3A S1 O1A O3 -126.8(16) . . . . ?
F3A S1 O1A S1A 106.0(12) . . . . ?
F3A S1 O3A S1A -115(3) . . . . ?
F3A S1 C31A F1 -137.5(13) . . . . ?
F3A S1 C31A F3 149.5(14) . . . . ?
F3A S1 C31A O1 -2.8(9) . . . . ?
F3A S1 C31A C31 -174.0(13) . . . . ?
F3A S1 C31A S1A -163.3(11) . . . . ?
F3A S1 C31A F1A 105.2(17) . . . . ?
F3A S1 C31A F2A -100(2) . . . . ?
F3A O1 C31A S1 174.2(17) . . . . ?
F3A O1 C31A F1 -128(2) . . . . ?
F3A O1 C31A F3 130(2) . . . . ?
F3A O1 C31A C31 -177(2) . . . . ?
F3A O1 C31A S1A -175.3(17) . . . . ?
F3A O1 C31A F1A 74(2) . . . . ?
F3A O1 C31A F2A -63(2) . . . . ?
O1A S1 O1 S1A -65(2) . . . . ?
O1A S1 O1 F3A -95(3) . . . . ?
O1A S1 O1 C31A -87(2) . . . . ?
O1A S1 O2 S1A 62(3) . . . . ?
O1A S1 O3 S1A 44.9(16) . . . . ?
O1A S1 C31 F1 43.6(12) . . . . ?
O1A S1 C31 F3 163.5(12) . . . . ?
O1A S1 C31 F2 -76.6(12) . . . . ?
O1A S1 C31 S1A -43.8(13) . . . . ?
O1A S1 C31 O2A -73(3) . . . . ?
O1A S1 C31 C31A 109.1(13) . . . . ?
O1A S1 S1A F1 74.4(18) . . . . ?
O1A S1 S1A F3 146.4(19) . . . . ?
O1A S1 S1A O1 89.5(18) . . . . ?
O1A S1 S1A O2 -138.5(18) . . . . ?
O1A S1 S1A O3 -24.1(15) . . . . ?
O1A S1 S1A C31 130(2) . . . . ?
O1A S1 S1A F2 -136(2) . . . . ?
O1A S1 S1A O2A -161(7) . . . . ?
O1A S1 S1A O3A -130(2) . . . . ?
O1A S1 S1A C31A 107.7(19) . . . . ?
O1A S1 O3A S1A 53(3) . . . . ?
O1A S1 C31A F1 -31.6(13) . . . . ?
O1A S1 C31A F3 -104.7(12) . . . . ?
O1A S1 C31A O1 103.0(12) . . . . ?
O1A S1 C31A C31 -68.1(12) . . . . ?
O1A S1 C31A S1A -57.4(11) . . . . ?
O1A S1 C31A F1A -148.9(17) . . . . ?
O1A S1 C31A F2A 6(2) . . . . ?
O1A S1 C31A F3A 105.9(14) . . . . ?
O1A O3 S1A S1 125(2) . . . . ?
O1A O3 S1A F1 5(2) . . . . ?
O1A O3 S1A F3 86(2) . . . . ?
O1A O3 S1A O1 93(2) . . . . ?
O1A O3 S1A O2 166(2) . . . . ?
O1A O3 S1A C31 -4(2) . . . . ?
O1A O3 S1A F2 -82(2) . . . . ?
O1A O3 S1A O2A -73(4) . . . . ?
O1A O3 S1A O3A 174(3) . . . . ?
O1A O3 S1A C31A 73(2) . . . . ?
O1A S1A O2A F1 68(3) . . . . ?
O1A S1A O2A C31 114(3) . . . . ?
O1A S1A O3A S1 -54.0(19) . . . . ?
O1A S1A C31A S1 74(3) . . . . ?
O1A S1A C31A F1 -76(3) . . . . ?
O1A S1A C31A F3 -155(3) . . . . ?
O1A S1A C31A O1 59(3) . . . . ?
O1A S1A C31A C31 -124(3) . . . . ?
O1A S1A C31A F1A 177(3) . . . . ?
O1A S1A C31A F2A -61(3) . . . . ?
O1A S1A C31A F3A 57(3) . . . . ?
O2A F1 C31 S1 -123(2) . . . . ?
O2A F1 C31 F3 115(2) . . . . ?
O2A F1 C31 F2 0(2) . . . . ?
O2A F1 C31 S1A -97(2) . . . . ?
O2A F1 C31 C31A -179(2) . . . . ?
O2A F1 S1A S1 162.9(18) . . . . ?
O2A F1 S1A F3 68.2(17) . . . . ?
O2A F1 S1A O1 154.5(17) . . . . ?
O2A F1 S1A O2 99.7(19) . . . . ?
O2A F1 S1A O3 -127.5(17) . . . . ?
O2A F1 S1A C31 47.4(19) . . . . ?
O2A F1 S1A F2 -4.8(19) . . . . ?
O2A F1 S1A O1A -125(2) . . . . ?
O2A F1 S1A O3A 85(6) . . . . ?
O2A F1 S1A C31A 126.2(19) . . . . ?
O2A F1 F2A C31A -22.9(19) . . . . ?
O2A F1 C31A S1 -50.4(12) . . . . ?
O2A F1 C31A F3 45.7(12) . . . . ?
O2A F1 C31A O1 -91.6(16) . . . . ?
O2A F1 C31A C31 0.5(12) . . . . ?
O2A F1 C31A S1A -34.7(11) . . . . ?
O2A F1 C31A F1A 67.5(16) . . . . ?
O2A F1 C31A F2A 162.8(15) . . . . ?
O2A F1 C31A F3A -125(4) . . . . ?
O2A C31 F2 S1A -108(32) . . . . ?
O2A C31 S1A S1 154(3) . . . . ?
O2A C31 S1A F1 -104(3) . . . . ?
O2A C31 S1A F3 119(3) . . . . ?
O2A C31 S1A O1 176(2) . . . . ?
O2A C31 S1A O2 99(3) . . . . ?
O2A C31 S1A O3 -93(3) . . . . ?
O2A C31 S1A F2 4(3) . . . . ?
O2A C31 S1A O1A -95(3) . . . . ?
O2A C31 S1A O3A 89(4) . . . . ?
O2A C31 S1A C31A 178(3) . . . . ?
O2A S1A O1A S1 173(3) . . . . ?
O2A S1A O1A O3 127(4) . . . . ?
O2A S1A O3A S1 170(2) . . . . ?
O2A S1A C31A S1 -160.3(18) . . . . ?
O2A S1A C31A F1 49.6(19) . . . . ?
O2A S1A C31A F3 -29.9(19) . . . . ?
O2A S1A C31A O1 -175.5(19) . . . . ?
O2A S1A C31A C31 1.4(19) . . . . ?
O2A S1A C31A F1A -57(2) . . . . ?
O2A S1A C31A F2A 65(2) . . . . ?
O2A S1A C31A F3A -178(2) . . . . ?
O3A S1 O1 S1A 119(3) . . . . ?
O3A S1 O1 F3A 89(4) . . . . ?
O3A S1 O1 C31A 97(3) . . . . ?
O3A S1 O2 S1A 26(5) . . . . ?
O3A S1 O3 S1A -84(4) . . . . ?
O3A S1 O3 O1A -129(4) . . . . ?
O3A S1 C31 F1 167(3) . . . . ?
O3A S1 C31 F3 -73(3) . . . . ?
O3A S1 C31 F2 47(3) . . . . ?
O3A S1 C31 S1A 79(3) . . . . ?
O3A S1 C31 O2A 51(4) . . . . ?
O3A S1 C31 C31A -128(3) . . . . ?
O3A S1 S1A F1 -155.3(17) . . . . ?
O3A S1 S1A F3 -83.3(16) . . . . ?
O3A S1 S1A O1 -140.2(16) . . . . ?
O3A S1 S1A O2 -8.2(17) . . . . ?
O3A S1 S1A O3 106.1(16) . . . . ?
O3A S1 S1A C31 -99.9(17) . . . . ?
O3A S1 S1A F2 -6.0(19) . . . . ?
O3A S1 S1A O1A 130(2) . . . . ?
O3A S1 S1A O2A -31(7) . . . . ?
O3A S1 S1A C31A -122.1(17) . . . . ?
O3A S1 O1A O3 63(4) . . . . ?
O3A S1 O1A S1A -64(4) . . . . ?
O3A S1 C31A F1 102(4) . . . . ?
O3A S1 C31A F3 29(4) . . . . ?
O3A S1 C31A O1 -124(4) . . . . ?
O3A S1 C31A C31 65(4) . . . . ?
O3A S1 C31A S1A 76(4) . . . . ?
O3A S1 C31A F1A -16(5) . . . . ?
O3A S1 C31A F2A 139(5) . . . . ?
O3A S1 C31A F3A -121(4) . . . . ?
O3A S1A O1A S1 40(2) . . . . ?
O3A S1A O1A O3 -6(3) . . . . ?
O3A S1A O2A F1 -159.0(17) . . . . ?
O3A S1A O2A C31 -113(3) . . . . ?
O3A S1A C31A S1 -42.9(13) . . . . ?
O3A S1A C31A F1 167.0(13) . . . . ?
O3A S1A C31A F3 87.6(13) . . . . ?
O3A S1A C31A O1 -58.1(14) . . . . ?
O3A S1A C31A C31 118.8(13) . . . . ?
O3A S1A C31A F1A 60.3(19) . . . . ?
O3A S1A C31A F2A -177.7(18) . . . . ?
O3A S1A C31A F3A -60.5(18) . . . . ?
C31A S1 O1 S1A 22.3(7) . . . . ?
C31A S1 O1 F3A -8(2) . . . . ?
C31A S1 O2 S1A -77.8(7) . . . . ?
C31A S1 O3 S1A 62.2(8) . . . . ?
C31A S1 O3 O1A 17.3(19) . . . . ?
C31A S1 C31 F1 -65.5(8) . . . . ?
C31A S1 C31 F3 54.4(7) . . . . ?
C31A S1 C31 F2 174.3(8) . . . . ?
C31A S1 C31 S1A -152.9(10) . . . . ?
C31A S1 C31 O2A 178(3) . . . . ?
C31A S1 S1A F1 -33.3(7) . . . . ?
C31A S1 S1A F3 38.7(6) . . . . ?
C31A S1 S1A O1 -18.2(6) . . . . ?
C31A S1 S1A O2 113.8(7) . . . . ?
C31A S1 S1A O3 -131.8(7) . . . . ?
C31A S1 S1A C31 22.1(9) . . . . ?
C31A S1 S1A F2 116.1(13) . . . . ?
C31A S1 S1A O1A -107.7(19) . . . . ?
C31A S1 S1A O2A 91(7) . . . . ?
C31A S1 S1A O3A 122.1(17) . . . . ?
C31A S1 O1A O3 -166.0(15) . . . . ?
C31A S1 O1A S1A 66.7(10) . . . . ?
C31A S1 O3A S1A -69(2) . . . . ?
C31A F1 C31 S1 55.9(8) . . . . ?
C31A F1 C31 F3 -66.1(8) . . . . ?
C31A F1 C31 F2 179.2(9) . . . . ?
C31A F1 C31 S1A 81.7(9) . . . . ?
C31A F1 C31 O2A 179(2) . . . . ?
C31A F1 S1A S1 36.8(8) . . . . ?
C31A F1 S1A F3 -57.9(7) . . . . ?
C31A F1 S1A O1 28.4(7) . . . . ?
C31A F1 S1A O2 -26.4(10) . . . . ?
C31A F1 S1A O3 106.3(8) . . . . ?
C31A F1 S1A C31 -78.8(9) . . . . ?
C31A F1 S1A F2 -130.9(8) . . . . ?
C31A F1 S1A O1A 108.6(13) . . . . ?
C31A F1 S1A O2A -126.2(19) . . . . ?
C31A F1 S1A O3A -41(6) . . . . ?
C31A F1 O2A C31 -0.8(19) . . . . ?
C31A F1 O2A S1A 43.0(14) . . . . ?
C31A F3 C31 S1 -50.3(7) . . . . ?
C31A F3 C31 F1 71.9(7) . . . . ?
C31A F3 C31 F2 -173.4(8) . . . . ?
C31A F3 C31 S1A -65.1(9) . . . . ?
C31A F3 C31 O2A -177(3) . . . . ?
C31A O1 F3A S1 -9(3) . . . . ?
C31A C31 S1A S1 -24.2(9) . . . . ?
C31A C31 S1A F1 77.4(7) . . . . ?
C31A C31 S1A F3 -59.4(8) . . . . ?
C31A C31 S1A O1 -2.1(7) . . . . ?
C31A C31 S1A O2 -79.3(7) . . . . ?
C31A C31 S1A O3 88.8(13) . . . . ?
C31A C31 S1A F2 -174.1(7) . . . . ?
C31A C31 S1A O1A 86.6(13) . . . . ?
C31A C31 S1A O2A -178(3) . . . . ?
C31A C31 S1A O3A -89(2) . . . . ?
C31A S1A O1A S1 -70.2(12) . . . . ?
C31A S1A O1A O3 -116.7(15) . . . . ?
C31A S1A O2A F1 -47.6(11) . . . . ?
C31A S1A O2A C31 -2(2) . . . . ?
C31A S1A O3A S1 56.7(12) . . . . ?

_olex2_submission_original_sample_id chm_10_Cu
_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 1.848
_oxdiff_exptl_absorpt_empirical_full_min 0.593
####################################################################### 
# 
# 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_chm_15_cu_2_chmfinabs
_database_code_depnum_ccdc_archive 'CCDC 2470483'
loop_
_audit_author_name
_audit_author_address
'Christoph Marschner'
;TU Graz
Austria
;
_audit_update_record             
;
2025-07-07 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_date             2025-07-07
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
''
christoph.marschner@tugraz.at
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H66 Cl3 P4 Pd Ru, C F3 O3 S'
_chemical_formula_sum            'C65 H66 Cl3 F3 O3 P4 Pd Ru S'
_chemical_formula_weight         1421.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         P3PdRuClC20H40SF3O3
_chemical_oxdiff_usercomment     overnight
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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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'
Pd Pd 0.1215 3.9337 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.29070(10)
_cell_length_b                   17.9374(2)
_cell_length_c                   34.5299(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.9880(10)
_cell_angle_gamma                90
_cell_volume                     6311.97(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32347
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      78.2750
_cell_measurement_theta_min      4.5880
_shelx_estimated_absorpt_T_max   0.815
_shelx_estimated_absorpt_T_min   0.102
_exptl_absorpt_coefficient_mu    7.110
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -8 7 0.0219
6 -4 -3 0.0152
4 9 -7 0.0632
-6 5 2 0.0095
-1 -11 5 0.0318
-6 5 5 0.0029
6 -7 -4 0.0211

_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
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
-4.4352 -8.3493 6.7934 -0.2901 -0.0507 0.9557
6.2359 -4.1762 -2.8510 0.9805 0.1829 -0.0716
4.2643 8.6062 -6.7752 0.2581 0.0447 -0.9651
-6.0781 4.8280 2.4600 -0.9830 -0.1836 0.0092
-0.9355 -11.3214 4.6108 0.2889 0.0197 0.9571
-5.9397 5.2468 4.5658 -0.9968 -0.0798 -0.0091
5.5020 -6.5797 -3.6784 0.9864 0.0785 0.1441

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            61163
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.942
_diffrn_reflns_theta_min         2.782
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  32.00   0.50    4.00    --   24.00  71.00  25.69   52
  2  ω     12.00  39.00   0.50    4.00    --   28.00  66.00 131.16   54
  3  ω    -26.00  20.00   0.50    4.00    --  -54.67  19.00  60.00   92
  4  ω   -123.00 -87.00   0.50    4.00    --  -54.67-125.00   0.00   72
  5  ω    -66.00  -4.00   0.50    4.00    --  -76.64  57.00   0.00  124
  6  ω   -154.00 -66.00   0.50    4.00    --  -80.00 -51.00 -68.01  176
  7  ω     35.00 105.00   0.50   16.00    --  101.05 -77.00-180.00  140
  8  ω     28.00  66.00   0.50   16.00    --  101.05 -57.00-180.00   76
  9  ω     40.00 131.00   0.50   16.00    --  105.75 -82.00 178.55  182
 10  ω     41.00 129.00   0.50   16.00    --  105.75 -79.00 -64.53  176
 11  ω     55.00 178.00   0.50   16.00    --  105.75  13.00 162.35  246
 12  ω     55.00 178.00   0.50   16.00    --  105.75  13.00 162.35  246
 13  ω     40.00 110.00   0.50   16.00    --  105.75 -84.00   8.90  140
 14  ω     42.00  97.00   0.50   16.00    --  105.75 -85.00 -47.31  110
 15  ω     61.00 102.00   0.50   16.00    --  105.75  14.00  48.05   82
 16  ω    120.00 177.00   0.50   16.00    --  105.75  16.00 -45.22  114
 17  ω     41.00  77.00   0.50   16.00    --  105.75 -85.00  40.99   72
 18  ω    145.00 178.00   0.50   16.00    --  105.75  14.00  48.05   66
 19  ω     96.00 122.00   0.50   16.00    --  105.75 -80.00-121.35   52
 20  ω     40.00  66.00   0.50   16.00    --  105.75 -77.00  -3.22   52
 21  ω     64.00 102.00   0.50   16.00    --  105.75  15.00 -62.65   76
 22  ω    117.00 143.00   0.50   16.00    --  105.75  15.00 -62.65   52
 23  ω     71.00  99.00   0.50   16.00    --  105.75 -87.00  71.98   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1278212000
_diffrn_orient_matrix_UB_12      -0.0390138000
_diffrn_orient_matrix_UB_13      -0.0071956000
_diffrn_orient_matrix_UB_21      0.0566460000
_diffrn_orient_matrix_UB_22      0.0112225000
_diffrn_orient_matrix_UB_23      0.0433158000
_diffrn_orient_matrix_UB_31      -0.0575105000
_diffrn_orient_matrix_UB_32      -0.0756617000
_diffrn_orient_matrix_UB_33      0.0101390000
_diffrn_radiation_collimation    0.3
_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_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12282
_reflns_number_total             13330
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.298
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         13330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0881
_refine_ls_restrained_S_all      1.071
_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)+(0.0921P)²+78.1781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2292
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9894(4)
 0.0106(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C62(H62)
3.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C42(H42A,H42B), C14(H14A,H14B), C41(H41A,H41B), C13(H13A,
 H13B), C39(H39A,H39B)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C38(H38), C2(H2), C50(H50), C32(H32), C44(H44), C5(H5), C26(H26),
 C35(H35), C53(H53), C3(H3), C45(H45), C52(H52), C22(H22), C9(H9), C56(H56),
 C46(H46), C54(H54), C36(H36), C28(H28), C25(H25), C29(H29), C59(H59), C37(H37),
  C48(H48), C10(H10), C31(H31), C20(H20), C30(H30), C23(H23), C47(H47),
 C60(H60), C24(H24), C51(H51), C4(H4), C8(H8), C57(H57), C12(H12), C34(H34),
 C11(H11), C16(H16), C19(H19), C18(H18), C17(H17)
3.d Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C)
;
_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
Pd1 Pd 0.10393(5) 0.47037(3) 0.32572(2) 0.02179(14) Uani 1 1 d . . . . .
Ru1 Ru 0.44968(7) 0.20496(4) 0.52555(2) 0.03615(18) Uani 1 1 d . . . . .
Cl3 Cl 0.5537(3) 0.32269(15) 0.54489(7) 0.0574(6) Uani 1 1 d . . . . .
P1 P 0.03836(17) 0.58644(9) 0.30798(5) 0.0211(3) Uani 1 1 d . . . . .
Cl1 Cl 0.13091(19) 0.34382(10) 0.34124(7) 0.0376(4) Uani 1 1 d . . . . .
Cl2 Cl 0.2482(3) 0.27263(14) 0.50686(7) 0.0526(6) Uani 1 1 d . . . . .
P2 P -0.10646(17) 0.45852(10) 0.34085(6) 0.0255(4) Uani 1 1 d . . . . .
P3 P 0.31833(17) 0.47574(10) 0.30976(5) 0.0245(4) Uani 1 1 d . . . . .
P4 P 0.4872(2) 0.23001(11) 0.46142(6) 0.0300(4) Uani 1 1 d . . . . .
C6 C 0.1835(7) 0.7007(4) 0.2779(2) 0.0296(15) Uani 1 1 d . . . . .
H6 H 0.204782 0.718978 0.303854 0.036 Uiso 1 1 calc R U . . .
C38 C 0.2048(8) 0.4353(4) 0.2352(2) 0.0335(17) Uani 1 1 d . . . . .
H38 H 0.124041 0.448004 0.243894 0.040 Uiso 1 1 calc R U . . .
C1 C 0.1052(7) 0.6366(4) 0.2702(2) 0.0272(14) Uani 1 1 d . . . . .
C2 C 0.0776(9) 0.6096(4) 0.2320(2) 0.0339(17) Uani 1 1 d . . . . .
H2 H 0.026862 0.565575 0.226827 0.041 Uiso 1 1 calc R U . . .
C33 C 0.3210(8) 0.4420(4) 0.2606(2) 0.0285(15) Uani 1 1 d . . . . .
C50 C 0.4270(9) 0.0959(5) 0.4198(3) 0.0357(17) Uani 1 1 d . . . . .
H50 H 0.509525 0.078417 0.432283 0.043 Uiso 1 1 calc R U . . .
C32 C 0.4518(7) 0.5973(4) 0.2807(3) 0.0309(16) Uani 1 1 d . . . . .
H32 H 0.429843 0.575714 0.255458 0.037 Uiso 1 1 calc R U . . .
C40 C 0.4236(8) 0.4106(5) 0.3842(2) 0.0317(16) Uani 1 1 d . . . . .
H40A H 0.475956 0.452707 0.396541 0.038 Uiso 1 1 calc R U . . .
H40B H 0.332024 0.416733 0.389379 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6941(8) 0.1865(5) 0.4190(3) 0.0385(19) Uani 1 1 d . . . . .
H44 H 0.629086 0.167405 0.399285 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2290(9) 0.7367(4) 0.2468(3) 0.0384(19) Uani 1 1 d . . . . .
H5 H 0.281418 0.780216 0.251604 0.046 Uiso 1 1 calc R U . . .
C7 C 0.0339(7) 0.6468(4) 0.3494(2) 0.0259(14) Uani 1 1 d . . . . .
C42 C 0.4513(8) 0.3252(5) 0.4434(2) 0.0329(16) Uani 1 1 d . . . . .
H42A H 0.357846 0.336346 0.444777 0.039 Uiso 1 1 calc R U . . .
H42B H 0.504857 0.360684 0.460911 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1901(7) 0.3779(4) 0.3180(2) 0.0275(15) Uani 1 1 d . . . . .
C58 C 0.3360(10) 0.1072(5) 0.5405(3) 0.044(2) Uani 1 1 d . . . . .
C26 C -0.2510(8) 0.3256(4) 0.3389(3) 0.0320(16) Uani 1 1 d . . . . .
H26 H -0.244577 0.329208 0.366584 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4391(9) 0.3952(5) 0.2099(3) 0.0387(19) Uani 1 1 d . . . . .
H35 H 0.519388 0.381244 0.201280 0.046 Uiso 1 1 calc R U . . .
C14 C -0.2043(7) 0.5395(4) 0.3210(2) 0.0309(16) Uani 1 1 d . . . . .
H14A H -0.293888 0.523328 0.310085 0.037 Uiso 1 1 calc R U . . .
H14B H -0.211534 0.576067 0.342138 0.037 Uiso 1 1 calc R U . . .
C49 C 0.3881(7) 0.1688(4) 0.4262(2) 0.0281(15) Uani 1 1 d . . . . .
C53 C 0.1861(9) 0.1463(5) 0.3831(3) 0.0385(18) Uani 1 1 d . . . . .
H53 H 0.104627 0.164134 0.370177 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1245(9) 0.6471(5) 0.2016(3) 0.0392(19) Uani 1 1 d . . . . .
H3 H 0.105126 0.629223 0.175504 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4099(7) 0.5634(4) 0.3134(2) 0.0269(14) Uani 1 1 d . . . . .
C45 C 0.8256(9) 0.1840(6) 0.4138(3) 0.046(2) Uani 1 1 d . . . . .
H45 H 0.849422 0.163666 0.390348 0.055 Uiso 1 1 calc R U . . .
C52 C 0.2237(9) 0.0734(5) 0.3773(3) 0.0407(19) Uani 1 1 d . . . . .
H52 H 0.167142 0.040605 0.361316 0.049 Uiso 1 1 calc R U . . .
C22 C -0.1945(8) 0.3692(5) 0.2772(2) 0.0327(16) Uani 1 1 d . . . . .
H22 H -0.150461 0.403931 0.262817 0.039 Uiso 1 1 calc R U . . .
C9 C -0.0600(9) 0.7569(5) 0.3768(3) 0.0373(18) Uani 1 1 d . . . . .
H9 H -0.103652 0.803591 0.373612 0.045 Uiso 1 1 calc R U . . .
C56 C 0.5598(10) 0.1015(5) 0.5263(3) 0.043(2) Uani 1 1 d . . . . .
H56 H 0.618810 0.086136 0.508954 0.052 Uiso 1 1 calc R U . . .
C46 C 0.9218(8) 0.2108(6) 0.4422(3) 0.043(2) Uani 1 1 d . . . . .
H46 H 1.011666 0.207424 0.438787 0.052 Uiso 1 1 calc R U . . .
C54 C 0.2662(8) 0.1932(5) 0.4076(2) 0.0319(16) Uani 1 1 d . . . . .
H54 H 0.238082 0.242589 0.411834 0.038 Uiso 1 1 calc R U . . .
C43 C 0.6573(8) 0.2167(5) 0.4527(2) 0.0324(16) Uani 1 1 d . . . . .
C36 C 0.3225(11) 0.3897(5) 0.1846(3) 0.046(2) Uani 1 1 d . . . . .
H36 H 0.323439 0.371939 0.158761 0.055 Uiso 1 1 calc R U . . .
C15 C -0.1215(9) 0.4557(5) 0.3920(3) 0.040(2) Uani 1 1 d . . . . .
C28 C 0.4411(9) 0.5980(5) 0.3501(3) 0.0363(18) Uani 1 1 d . . . . .
H28 H 0.409386 0.577192 0.372317 0.044 Uiso 1 1 calc R U . . .
C25 C -0.3206(8) 0.2684(5) 0.3193(3) 0.0364(18) Uani 1 1 d . . . . .
H25 H -0.364936 0.233429 0.333510 0.044 Uiso 1 1 calc R U . . .
C29 C 0.5164(9) 0.6610(5) 0.3542(3) 0.0400(19) Uani 1 1 d . . . . .
H29 H 0.540618 0.682240 0.379410 0.048 Uiso 1 1 calc R U . . .
C59 C 0.3800(10) 0.1473(5) 0.5765(3) 0.044(2) Uani 1 1 d . . . . .
H59 H 0.319164 0.162906 0.593156 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2052(10) 0.4099(5) 0.1966(2) 0.042(2) Uani 1 1 d . . . . .
H37 H 0.125642 0.406684 0.179120 0.050 Uiso 1 1 calc R U . . .
C48 C 0.7549(9) 0.2457(6) 0.4810(3) 0.042(2) Uani 1 1 d . . . . .
H48 H 0.730965 0.267881 0.503936 0.050 Uiso 1 1 calc R U . . .
C10 C -0.0226(10) 0.7273(5) 0.4136(3) 0.045(2) Uani 1 1 d . . . . .
H10 H -0.044744 0.753472 0.435657 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5256(8) 0.6625(5) 0.2852(3) 0.0372(18) Uani 1 1 d . . . . .
H31 H 0.554023 0.685374 0.263035 0.045 Uiso 1 1 calc R U . . .
C20 C -0.0238(12) 0.4245(6) 0.4184(3) 0.052(2) Uani 1 1 d . . . . .
H20 H 0.051259 0.403489 0.409374 0.062 Uiso 1 1 calc R U . . .
C30 C 0.5577(9) 0.6942(5) 0.3215(3) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.608009 0.738764 0.324311 0.050 Uiso 1 1 calc R U . . .
C23 C -0.2619(9) 0.3113(5) 0.2584(3) 0.0379(18) Uani 1 1 d . . . . .
H23 H -0.263986 0.305356 0.231017 0.045 Uiso 1 1 calc R U . . .
C47 C 0.8864(11) 0.2426(7) 0.4758(3) 0.052(2) Uani 1 1 d . . . . .
H47 H 0.951768 0.262155 0.495266 0.063 Uiso 1 1 calc R U . . .
C60 C 0.5163(11) 0.1628(6) 0.5862(3) 0.048(2) Uani 1 1 d . . . . .
H60 H 0.546711 0.188358 0.609826 0.058 Uiso 1 1 calc R U . . .
C24 C -0.3272(9) 0.2609(5) 0.2792(3) 0.0384(19) Uani 1 1 d . . . . .
H24 H -0.376305 0.221434 0.266017 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3467(9) 0.0489(5) 0.3956(3) 0.0386(18) Uani 1 1 d . . . . .
H51 H 0.374842 -0.000392 0.391122 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4785(8) 0.3378(5) 0.4017(3) 0.0358(18) Uani 1 1 d . . . . .
H41A H 0.574546 0.337136 0.401392 0.043 Uiso 1 1 calc R U . . .
H41B H 0.440049 0.296093 0.385145 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1995(9) 0.7106(5) 0.2095(3) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.231028 0.736416 0.188650 0.047 Uiso 1 1 calc R U . . .
C13 C -0.1357(7) 0.5758(4) 0.2887(2) 0.0302(16) Uani 1 1 d . . . . .
H13A H -0.175152 0.625078 0.281439 0.036 Uiso 1 1 calc R U . . .
H13B H -0.145756 0.543845 0.265072 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0320(7) 0.7162(4) 0.3441(2) 0.0296(15) Uani 1 1 d . . . . .
H8 H -0.057272 0.735326 0.318538 0.036 Uiso 1 1 calc R U . . .
C57 C 0.4246(10) 0.0850(5) 0.5170(3) 0.041(2) Uani 1 1 d . . . . .
H57 H 0.394928 0.057814 0.493850 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4272(8) 0.4115(4) 0.3397(2) 0.0327(16) Uani 1 1 d . . . . .
H39A H 0.407119 0.360473 0.329728 0.039 Uiso 1 1 calc R U . . .
H39B H 0.518224 0.422886 0.335454 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0747(8) 0.6208(4) 0.3868(2) 0.0322(16) Uani 1 1 d . . . . .
H12 H 0.122526 0.575472 0.390561 0.039 Uiso 1 1 calc R U . . .
C34 C 0.4388(8) 0.4209(4) 0.2477(3) 0.0348(17) Uani 1 1 d . . . . .
H34 H 0.518849 0.424162 0.265031 0.042 Uiso 1 1 calc R U . . .
C63 C 0.1449(11) 0.0716(7) 0.4895(3) 0.057(3) Uani 1 1 d . . . . .
H63A H 0.184276 0.105143 0.472025 0.085 Uiso 1 1 calc R U . . .
H63B H 0.049055 0.073937 0.483529 0.085 Uiso 1 1 calc R U . . .
H63C H 0.174302 0.020409 0.485818 0.085 Uiso 1 1 calc R U . . .
C11 C 0.0457(12) 0.6613(5) 0.4194(3) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.072837 0.643331 0.445103 0.057 Uiso 1 1 calc R U . . .
C16 C -0.2308(10) 0.4871(8) 0.4058(3) 0.063(3) Uani 1 1 d . . . . .
H16 H -0.297489 0.510657 0.388191 0.076 Uiso 1 1 calc R U . . .
C61 C 0.7477(12) 0.1576(8) 0.5712(3) 0.066(3) Uani 1 1 d . . . . .
H61A H 0.789731 0.118547 0.588439 0.098 Uiso 1 1 calc R U . . .
H61B H 0.757114 0.205708 0.584805 0.098 Uiso 1 1 calc R U . . .
H61C H 0.789538 0.160206 0.547448 0.098 Uiso 1 1 calc R U . . .
C55 C 0.6087(11) 0.1404(6) 0.5608(3) 0.050(2) Uani 1 1 d . . . . .
C62 C 0.1867(11) 0.0950(7) 0.5316(3) 0.054(3) Uani 1 1 d . . . . .
H62 H 0.144404 0.144338 0.535047 0.064 Uiso 1 1 calc R U . . .
C64 C 0.1399(15) 0.0431(10) 0.5602(4) 0.093(6) Uani 1 1 d . . . . .
H64A H 0.178068 -0.006368 0.557478 0.140 Uiso 1 1 calc R U . . .
H64B H 0.043969 0.039645 0.555139 0.140 Uiso 1 1 calc R U . . .
H64C H 0.166689 0.061719 0.586767 0.140 Uiso 1 1 calc R U . . .
C19 C -0.0340(17) 0.4236(8) 0.4582(3) 0.077(4) Uani 1 1 d . . . . .
H19 H 0.034434 0.402564 0.476183 0.092 Uiso 1 1 calc R U . . .
C18 C -0.1434(16) 0.4532(9) 0.4717(4) 0.079(4) Uani 1 1 d . . . . .
H18 H -0.150355 0.452371 0.498819 0.095 Uiso 1 1 calc R U . . .
C17 C -0.2411(14) 0.4836(11) 0.4459(4) 0.089(5) Uani 1 1 d . . . . .
H17 H -0.317238 0.502649 0.455127 0.107 Uiso 1 1 calc R U . . .
S1 S -0.1808(2) 0.45818(12) 0.17097(6) 0.0363(4) Uani 1 1 d . . . . .
F1 F -0.3541(6) 0.5206(4) 0.20957(18) 0.0546(14) Uani 1 1 d . . . . .
F3 F -0.4002(6) 0.5312(4) 0.14674(19) 0.0591(16) Uani 1 1 d . . . . .
F2 F -0.2464(7) 0.5981(3) 0.1785(2) 0.0627(17) Uani 1 1 d . . . . .
O1 O -0.0982(6) 0.4618(4) 0.20812(19) 0.0429(14) Uani 1 1 d . . . . .
O2 O -0.2597(7) 0.3912(4) 0.1646(2) 0.0463(15) Uani 1 1 d . . . . .
O3 O -0.1210(7) 0.4837(5) 0.1384(2) 0.058(2) Uani 1 1 d . . . . .
C01Q C -0.3036(9) 0.5296(5) 0.1766(3) 0.0388(19) 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
Pd1 P1 2.2472(17) . ?
Pd1 Cl1 2.3401(18) . ?
Pd1 P2 2.3065(18) . ?
Pd1 P3 2.3493(18) . ?
Ru1 Cl3 2.419(3) . ?
Ru1 Cl2 2.412(3) . ?
Ru1 P4 2.344(2) . ?
Ru1 C58 2.208(8) . ?
Ru1 C56 2.173(9) . ?
Ru1 C59 2.242(8) . ?
Ru1 C60 2.242(9) . ?
Ru1 C57 2.182(9) . ?
Ru1 C55 2.224(10) . ?
P1 C1 1.798(8) . ?
P1 C7 1.799(8) . ?
P1 C13 1.832(8) . ?
P2 C21 1.808(8) . ?
P2 C14 1.845(8) . ?
P2 C15 1.795(9) . ?
P3 C33 1.806(8) . ?
P3 C27 1.829(8) . ?
P3 C39 1.825(8) . ?
P4 C42 1.837(8) . ?
P4 C49 1.838(8) . ?
P4 C43 1.832(8) . ?
C6 H6 0.9500 . ?
C6 C1 1.408(11) . ?
C6 C5 1.388(11) . ?
C38 H38 0.9500 . ?
C38 C33 1.387(11) . ?
C38 C37 1.407(12) . ?
C1 C2 1.398(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(11) . ?
C33 C34 1.399(11) . ?
C50 H50 0.9500 . ?
C50 C49 1.394(11) . ?
C50 C51 1.380(13) . ?
C32 H32 0.9500 . ?
C32 C27 1.403(10) . ?
C32 C31 1.393(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.515(11) . ?
C40 C39 1.540(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(12) . ?
C44 C43 1.384(12) . ?
C5 H5 0.9500 . ?
C5 C4 1.366(14) . ?
C7 C8 1.418(11) . ?
C7 C12 1.385(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C41 1.522(11) . ?
C21 C26 1.385(10) . ?
C21 C22 1.412(11) . ?
C58 C59 1.452(14) . ?
C58 C57 1.362(14) . ?
C58 C62 1.540(14) . ?
C26 H26 0.9500 . ?
C26 C25 1.375(12) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(14) . ?
C35 C34 1.386(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.547(11) . ?
C49 C54 1.398(11) . ?
C53 H53 0.9500 . ?
C53 C52 1.385(13) . ?
C53 C54 1.380(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(14) . ?
C27 C28 1.407(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(14) . ?
C52 H52 0.9500 . ?
C52 C51 1.403(13) . ?
C22 H22 0.9500 . ?
C22 C23 1.363(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(13) . ?
C9 C8 1.405(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.415(14) . ?
C56 C55 1.412(14) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(15) . ?
C54 H54 0.9500 . ?
C43 C48 1.399(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.378(14) . ?
C15 C20 1.379(15) . ?
C15 C16 1.399(15) . ?
C28 H28 0.9500 . ?
C28 C29 1.367(12) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(13) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(13) . ?
C59 H59 0.9500 . ?
C59 C60 1.424(15) . ?
C37 H37 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.390(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(14) . ?
C31 H31 0.9500 . ?
C31 C30 1.373(13) . ?
C20 H20 0.9500 . ?
C20 C19 1.393(15) . ?
C30 H30 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.384(13) . ?
C47 H47 0.9500 . ?
C60 H60 0.9500 . ?
C60 C55 1.437(16) . ?
C24 H24 0.9500 . ?
C51 H51 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C4 H4 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C8 H8 0.9500 . ?
C57 H57 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C11 1.404(12) . ?
C34 H34 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C62 1.517(15) . ?
C11 H11 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.404(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C55 1.459(16) . ?
C62 H62 1.0000 . ?
C62 C64 1.485(15) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.38(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.36(2) . ?
C17 H17 0.9500 . ?
S1 O1 1.439(6) . ?
S1 O2 1.450(7) . ?
S1 O3 1.432(7) . ?
S1 C01Q 1.830(10) . ?
F1 C01Q 1.324(11) . ?
F3 C01Q 1.330(10) . ?
F2 C01Q 1.359(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 169.33(7) . . ?
P1 Pd1 P2 83.77(6) . . ?
P1 Pd1 P3 98.87(6) . . ?
Cl1 Pd1 P3 90.46(7) . . ?
P2 Pd1 Cl1 86.79(7) . . ?
P2 Pd1 P3 177.03(7) . . ?
Cl2 Ru1 Cl3 88.03(11) . . ?
P4 Ru1 Cl3 88.21(8) . . ?
P4 Ru1 Cl2 84.21(8) . . ?
C58 Ru1 Cl3 149.0(3) . . ?
C58 Ru1 Cl2 89.9(3) . . ?
C58 Ru1 P4 122.4(3) . . ?
C58 Ru1 C59 38.1(4) . . ?
C58 Ru1 C60 67.5(4) . . ?
C58 Ru1 C55 80.3(4) . . ?
C56 Ru1 Cl3 122.1(3) . . ?
C56 Ru1 Cl2 149.4(3) . . ?
C56 Ru1 P4 91.2(3) . . ?
C56 Ru1 C58 67.2(4) . . ?
C56 Ru1 C59 79.7(4) . . ?
C56 Ru1 C60 67.0(4) . . ?
C56 Ru1 C57 37.9(4) . . ?
C56 Ru1 C55 37.4(4) . . ?
C59 Ru1 Cl3 111.3(3) . . ?
C59 Ru1 Cl2 94.9(3) . . ?
C59 Ru1 P4 160.4(3) . . ?
C59 Ru1 C60 37.0(4) . . ?
C60 Ru1 Cl3 88.3(3) . . ?
C60 Ru1 Cl2 124.0(3) . . ?
C60 Ru1 P4 151.4(3) . . ?
C57 Ru1 Cl3 159.6(3) . . ?
C57 Ru1 Cl2 112.3(3) . . ?
C57 Ru1 P4 95.3(2) . . ?
C57 Ru1 C58 36.1(4) . . ?
C57 Ru1 C59 66.8(3) . . ?
C57 Ru1 C60 79.0(4) . . ?
C57 Ru1 C55 68.0(4) . . ?
C55 Ru1 Cl3 92.3(3) . . ?
C55 Ru1 Cl2 161.5(3) . . ?
C55 Ru1 P4 114.3(3) . . ?
C55 Ru1 C59 67.8(4) . . ?
C55 Ru1 C60 37.5(4) . . ?
C1 P1 Pd1 122.1(2) . . ?
C1 P1 C7 109.2(3) . . ?
C1 P1 C13 104.0(4) . . ?
C7 P1 Pd1 112.4(2) . . ?
C7 P1 C13 102.7(3) . . ?
C13 P1 Pd1 104.1(2) . . ?
C21 P2 Pd1 112.4(2) . . ?
C21 P2 C14 105.5(4) . . ?
C14 P2 Pd1 109.0(2) . . ?
C15 P2 Pd1 115.9(3) . . ?
C15 P2 C21 107.8(4) . . ?
C15 P2 C14 105.6(4) . . ?
C33 P3 Pd1 110.1(3) . . ?
C33 P3 C27 106.1(3) . . ?
C33 P3 C39 103.5(4) . . ?
C27 P3 Pd1 120.7(2) . . ?
C39 P3 Pd1 111.3(3) . . ?
C39 P3 C27 103.5(4) . . ?
C42 P4 Ru1 116.5(3) . . ?
C42 P4 C49 105.4(4) . . ?
C49 P4 Ru1 111.1(2) . . ?
C43 P4 Ru1 114.6(3) . . ?
C43 P4 C42 102.6(4) . . ?
C43 P4 C49 105.6(4) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C5 C6 C1 118.6(8) . . ?
C33 C38 H38 119.7 . . ?
C33 C38 C37 120.7(8) . . ?
C37 C38 H38 119.7 . . ?
C6 C1 P1 122.6(6) . . ?
C2 C1 P1 117.6(6) . . ?
C2 C1 C6 119.8(7) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(8) . . ?
C3 C2 H2 120.0 . . ?
C38 C33 P3 119.9(6) . . ?
C38 C33 C34 119.0(8) . . ?
C34 C33 P3 121.1(7) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C51 C50 C49 120.5(8) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C27 119.7(8) . . ?
H40A C40 H40B 108.1 . . ?
C41 C40 H40A 109.6 . . ?
C41 C40 H40B 109.6 . . ?
C41 C40 C39 110.4(7) . . ?
C39 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(9) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 121.0(8) . . ?
C4 C5 H5 119.5 . . ?
C8 C7 P1 119.5(6) . . ?
C12 C7 P1 120.1(6) . . ?
C12 C7 C8 119.5(7) . . ?
P4 C42 H42A 108.8 . . ?
P4 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C41 C42 P4 113.8(6) . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C26 C21 P2 122.5(6) . . ?
C26 C21 C22 119.5(7) . . ?
C22 C21 P2 118.0(6) . . ?
C59 C58 Ru1 72.2(5) . . ?
C59 C58 C62 115.2(9) . . ?
C57 C58 Ru1 70.9(5) . . ?
C57 C58 C59 119.9(9) . . ?
C57 C58 C62 124.9(9) . . ?
C62 C58 Ru1 127.8(7) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.4(8) . . ?
C25 C26 H26 120.3 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.1(8) . . ?
C34 C35 H35 119.9 . . ?
P2 C14 H14A 110.0 . . ?
P2 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C13 C14 P2 108.6(5) . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
C50 C49 P4 121.3(6) . . ?
C50 C49 C54 118.7(8) . . ?
C54 C49 P4 119.8(6) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 H53 119.7 . . ?
C54 C53 C52 120.6(8) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 H3 120.2 . . ?
C32 C27 P3 121.9(6) . . ?
C32 C27 C28 118.6(7) . . ?
C28 C27 P3 119.4(6) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.7(9) . . ?
C46 C45 H45 119.6 . . ?
C53 C52 H52 120.6 . . ?
C53 C52 C51 118.9(9) . . ?
C51 C52 H52 120.6 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22 119.9 . . ?
C10 C9 H9 120.8 . . ?
C10 C9 C8 118.5(8) . . ?
C8 C9 H9 120.8 . . ?
Ru1 C56 H56 128.2 . . ?
C57 C56 Ru1 71.4(5) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 Ru1 73.2(6) . . ?
C55 C56 H56 119.4 . . ?
C55 C56 C57 121.2(9) . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.5(9) . . ?
C47 C46 H46 120.3 . . ?
C49 C54 H54 119.6 . . ?
C53 C54 C49 120.8(8) . . ?
C53 C54 H54 119.6 . . ?
C44 C43 P4 124.6(6) . . ?
C44 C43 C48 118.6(8) . . ?
C48 C43 P4 116.5(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(8) . . ?
C37 C36 H36 119.7 . . ?
C20 C15 P2 120.5(8) . . ?
C20 C15 C16 119.1(9) . . ?
C16 C15 P2 120.4(8) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.9(8) . . ?
C29 C28 H28 119.6 . . ?
C26 C25 H25 119.5 . . ?
C26 C25 C24 120.9(8) . . ?
C24 C25 H25 119.5 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(8) . . ?
C30 C29 H29 120.0 . . ?
Ru1 C59 H59 130.5 . . ?
C58 C59 Ru1 69.7(4) . . ?
C58 C59 H59 120.7 . . ?
C60 C59 Ru1 71.5(5) . . ?
C60 C59 C58 118.6(9) . . ?
C60 C59 H59 120.7 . . ?
C38 C37 H37 120.4 . . ?
C36 C37 C38 119.2(9) . . ?
C36 C37 H37 120.4 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.8(9) . . ?
C47 C48 H48 119.6 . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.4(8) . . ?
C11 C10 H10 118.8 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 H31 119.7 . . ?
C15 C20 H20 119.7 . . ?
C15 C20 C19 120.6(12) . . ?
C19 C20 H20 119.7 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(8) . . ?
C31 C30 H30 120.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(8) . . ?
C24 C23 H23 119.9 . . ?
C46 C47 C48 119.9(9) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
Ru1 C60 H60 131.4 . . ?
C59 C60 Ru1 71.5(5) . . ?
C59 C60 H60 119.5 . . ?
C59 C60 C55 121.0(9) . . ?
C55 C60 Ru1 70.6(5) . . ?
C55 C60 H60 119.5 . . ?
C25 C24 C23 119.8(8) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C50 C51 C52 120.5(8) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C40 C41 C42 113.5(7) . . ?
C40 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
P1 C13 H13A 110.2 . . ?
P1 C13 H13B 110.2 . . ?
C14 C13 P1 107.6(5) . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(7) . . ?
C9 C8 H8 120.0 . . ?
Ru1 C57 H57 129.7 . . ?
C58 C57 Ru1 73.0(5) . . ?
C58 C57 C56 121.5(9) . . ?
C58 C57 H57 119.2 . . ?
C56 C57 Ru1 70.7(5) . . ?
C56 C57 H57 119.2 . . ?
P3 C39 H39A 107.7 . . ?
P3 C39 H39B 107.7 . . ?
C40 C39 P3 118.3(6) . . ?
C40 C39 H39A 107.7 . . ?
C40 C39 H39B 107.7 . . ?
H39A C39 H39B 107.1 . . ?
C7 C12 H12 119.9 . . ?
C7 C12 C11 120.2(8) . . ?
C11 C12 H12 119.9 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.3(8) . . ?
C35 C34 H34 119.8 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
C10 C11 C12 119.3(8) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(12) . . ?
C17 C16 H16 120.3 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C61 H61A 109.5 . . ?
C55 C61 H61B 109.5 . . ?
C55 C61 H61C 109.5 . . ?
C56 C55 Ru1 69.3(5) . . ?
C56 C55 C60 117.7(10) . . ?
C56 C55 C61 122.3(11) . . ?
C60 C55 Ru1 71.9(6) . . ?
C60 C55 C61 119.9(10) . . ?
C61 C55 Ru1 130.3(7) . . ?
C58 C62 H62 106.8 . . ?
C63 C62 C58 111.9(9) . . ?
C63 C62 H62 106.8 . . ?
C64 C62 C58 111.3(10) . . ?
C64 C62 C63 112.8(10) . . ?
C64 C62 H62 106.8 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C20 C19 H19 119.9 . . ?
C18 C19 C20 120.3(13) . . ?
C18 C19 H19 119.9 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.7(11) . . ?
C17 C18 H18 120.1 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.9(13) . . ?
C18 C17 H17 119.6 . . ?
O1 S1 O2 115.0(4) . . ?
O1 S1 C01Q 101.8(4) . . ?
O2 S1 C01Q 102.5(4) . . ?
O3 S1 O1 114.9(4) . . ?
O3 S1 O2 115.9(4) . . ?
O3 S1 C01Q 103.8(5) . . ?
F1 C01Q S1 111.4(6) . . ?
F1 C01Q F3 109.2(8) . . ?
F1 C01Q F2 106.7(7) . . ?
F3 C01Q S1 112.6(6) . . ?
F3 C01Q F2 106.9(7) . . ?
F2 C01Q S1 109.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C6 -112.8(6) . . . . ?
Pd1 P1 C1 C2 66.8(7) . . . . ?
Pd1 P1 C7 C8 -166.1(5) . . . . ?
Pd1 P1 C7 C12 3.1(7) . . . . ?
Pd1 P1 C13 C14 56.5(5) . . . . ?
Pd1 P2 C21 C26 128.2(6) . . . . ?
Pd1 P2 C21 C22 -52.8(7) . . . . ?
Pd1 P2 C14 C13 19.8(6) . . . . ?
Pd1 P2 C15 C20 -32.1(8) . . . . ?
Pd1 P2 C15 C16 145.9(8) . . . . ?
Pd1 P3 C33 C38 15.8(7) . . . . ?
Pd1 P3 C33 C34 -162.8(6) . . . . ?
Pd1 P3 C27 C32 -117.8(6) . . . . ?
Pd1 P3 C27 C28 62.9(7) . . . . ?
Pd1 P3 C39 C40 -47.0(7) . . . . ?
Ru1 P4 C42 C41 179.7(5) . . . . ?
Ru1 P4 C49 C50 -80.7(6) . . . . ?
Ru1 P4 C49 C54 94.3(6) . . . . ?
Ru1 P4 C43 C44 141.3(7) . . . . ?
Ru1 P4 C43 C48 -44.9(7) . . . . ?
Ru1 C58 C59 C60 -54.1(8) . . . . ?
Ru1 C58 C57 C56 53.6(7) . . . . ?
Ru1 C58 C62 C63 78.7(12) . . . . ?
Ru1 C58 C62 C64 -154.0(10) . . . . ?
Ru1 C56 C57 C58 -54.6(8) . . . . ?
Ru1 C56 C55 C60 55.0(8) . . . . ?
Ru1 C56 C55 C61 -125.3(9) . . . . ?
Ru1 C59 C60 C55 -52.3(8) . . . . ?
Ru1 C60 C55 C56 -53.7(7) . . . . ?
Ru1 C60 C55 C61 126.6(9) . . . . ?
P1 C1 C2 C3 178.6(6) . . . . ?
P1 C7 C8 C9 166.8(6) . . . . ?
P1 C7 C12 C11 -166.3(7) . . . . ?
P2 C21 C26 C25 175.5(6) . . . . ?
P2 C21 C22 C23 -176.9(7) . . . . ?
P2 C14 C13 P1 -48.0(6) . . . . ?
P2 C15 C20 C19 178.7(9) . . . . ?
P2 C15 C16 C17 179.4(11) . . . . ?
P3 C33 C34 C35 -180.0(6) . . . . ?
P3 C27 C28 C29 175.9(7) . . . . ?
P4 C42 C41 C40 168.3(6) . . . . ?
P4 C49 C54 C53 -175.5(6) . . . . ?
P4 C43 C48 C47 -176.0(8) . . . . ?
C6 C1 C2 C3 -1.7(12) . . . . ?
C6 C5 C4 C3 -0.6(13) . . . . ?
C38 C33 C34 C35 1.4(12) . . . . ?
C1 P1 C7 C8 55.2(7) . . . . ?
C1 P1 C7 C12 -135.7(6) . . . . ?
C1 P1 C13 C14 -174.7(5) . . . . ?
C1 C6 C5 C4 -0.4(12) . . . . ?
C1 C2 C3 C4 0.7(12) . . . . ?
C2 C3 C4 C5 0.4(13) . . . . ?
C33 P3 C27 C32 8.3(7) . . . . ?
C33 P3 C27 C28 -171.0(6) . . . . ?
C33 P3 C39 C40 -165.3(6) . . . . ?
C33 C38 C37 C36 1.7(13) . . . . ?
C50 C49 C54 C53 -0.4(11) . . . . ?
C32 C27 C28 C29 -3.4(12) . . . . ?
C32 C31 C30 C29 0.0(14) . . . . ?
C44 C45 C46 C47 -2.0(16) . . . . ?
C44 C43 C48 C47 -1.7(14) . . . . ?
C5 C6 C1 P1 -178.8(6) . . . . ?
C5 C6 C1 C2 1.6(11) . . . . ?
C7 P1 C1 C6 21.2(7) . . . . ?
C7 P1 C1 C2 -159.2(6) . . . . ?
C7 P1 C13 C14 -60.9(6) . . . . ?
C7 C12 C11 C10 -0.6(15) . . . . ?
C42 P4 C49 C50 152.2(6) . . . . ?
C42 P4 C49 C54 -32.7(7) . . . . ?
C42 P4 C43 C44 -91.5(8) . . . . ?
C42 P4 C43 C48 82.3(7) . . . . ?
C21 P2 C14 C13 -101.0(6) . . . . ?
C21 P2 C15 C20 94.8(8) . . . . ?
C21 P2 C15 C16 -87.2(9) . . . . ?
C21 C26 C25 C24 2.2(13) . . . . ?
C21 C22 C23 C24 0.6(13) . . . . ?
C58 C59 C60 Ru1 53.2(7) . . . . ?
C58 C59 C60 C55 0.9(14) . . . . ?
C26 C21 C22 C23 2.2(12) . . . . ?
C26 C25 C24 C23 0.6(13) . . . . ?
C35 C36 C37 C38 -0.8(14) . . . . ?
C14 P2 C21 C26 -113.2(7) . . . . ?
C14 P2 C21 C22 65.8(7) . . . . ?
C14 P2 C15 C20 -152.9(7) . . . . ?
C14 P2 C15 C16 25.2(9) . . . . ?
C49 P4 C42 C41 -56.6(7) . . . . ?
C49 P4 C43 C44 18.6(8) . . . . ?
C49 P4 C43 C48 -167.5(6) . . . . ?
C49 C50 C51 C52 -0.9(12) . . . . ?
C53 C52 C51 C50 2.1(13) . . . . ?
C27 P3 C33 C38 -116.4(6) . . . . ?
C27 P3 C33 C34 64.9(7) . . . . ?
C27 P3 C39 C40 84.2(7) . . . . ?
C27 C32 C31 C30 -0.1(12) . . . . ?
C27 C28 C29 C30 3.4(13) . . . . ?
C45 C44 C43 P4 174.9(7) . . . . ?
C45 C44 C43 C48 1.2(13) . . . . ?
C45 C46 C47 C48 1.4(16) . . . . ?
C52 C53 C54 C49 1.6(12) . . . . ?
C22 C21 C26 C25 -3.5(12) . . . . ?
C22 C23 C24 C25 -1.9(13) . . . . ?
C9 C10 C11 C12 -2.3(16) . . . . ?
C54 C53 C52 C51 -2.4(13) . . . . ?
C43 P4 C42 C41 53.7(7) . . . . ?
C43 P4 C49 C50 44.1(7) . . . . ?
C43 P4 C49 C54 -140.8(6) . . . . ?
C43 C44 C45 C46 0.7(15) . . . . ?
C43 C48 C47 C46 0.4(16) . . . . ?
C36 C35 C34 C33 -0.5(13) . . . . ?
C15 P2 C21 C26 -0.7(8) . . . . ?
C15 P2 C21 C22 178.3(6) . . . . ?
C15 P2 C14 C13 145.0(6) . . . . ?
C15 C20 C19 C18 1(2) . . . . ?
C15 C16 C17 C18 3(2) . . . . ?
C28 C29 C30 C31 -1.7(14) . . . . ?
C59 C58 C57 Ru1 -55.0(7) . . . . ?
C59 C58 C57 C56 -1.4(13) . . . . ?
C59 C58 C62 C63 165.1(9) . . . . ?
C59 C58 C62 C64 -67.7(13) . . . . ?
C59 C60 C55 Ru1 52.7(8) . . . . ?
C59 C60 C55 C56 -1.0(14) . . . . ?
C59 C60 C55 C61 179.3(9) . . . . ?
C37 C38 C33 P3 179.3(6) . . . . ?
C37 C38 C33 C34 -2.0(12) . . . . ?
C10 C9 C8 C7 -0.4(13) . . . . ?
C31 C32 C27 P3 -177.5(6) . . . . ?
C31 C32 C27 C28 1.7(11) . . . . ?
C20 C15 C16 C17 -2.6(18) . . . . ?
C20 C19 C18 C17 0(2) . . . . ?
C51 C50 C49 P4 175.1(6) . . . . ?
C51 C50 C49 C54 0.0(11) . . . . ?
C41 C40 C39 P3 159.1(6) . . . . ?
C13 P1 C1 C6 130.3(6) . . . . ?
C13 P1 C1 C2 -50.1(7) . . . . ?
C13 P1 C7 C8 -54.8(6) . . . . ?
C13 P1 C7 C12 114.4(6) . . . . ?
C8 C7 C12 C11 2.9(12) . . . . ?
C8 C9 C10 C11 2.8(15) . . . . ?
C57 C58 C59 Ru1 54.4(7) . . . . ?
C57 C58 C59 C60 0.3(13) . . . . ?
C57 C58 C62 C63 -13.2(14) . . . . ?
C57 C58 C62 C64 114.0(12) . . . . ?
C57 C56 C55 Ru1 -55.1(7) . . . . ?
C57 C56 C55 C60 -0.1(13) . . . . ?
C57 C56 C55 C61 179.5(9) . . . . ?
C39 P3 C33 C38 134.9(6) . . . . ?
C39 P3 C33 C34 -43.7(7) . . . . ?
C39 P3 C27 C32 116.9(6) . . . . ?
C39 P3 C27 C28 -62.4(7) . . . . ?
C39 C40 C41 C42 -167.3(7) . . . . ?
C12 C7 C8 C9 -2.4(11) . . . . ?
C34 C35 C36 C37 0.2(14) . . . . ?
C16 C15 C20 C19 0.6(16) . . . . ?
C55 C56 C57 Ru1 56.0(7) . . . . ?
C55 C56 C57 C58 1.4(13) . . . . ?
C62 C58 C59 Ru1 -124.0(8) . . . . ?
C62 C58 C59 C60 -178.2(9) . . . . ?
C62 C58 C57 Ru1 123.3(9) . . . . ?
C62 C58 C57 C56 176.9(8) . . . . ?
C19 C18 C17 C16 -2(3) . . . . ?
O1 S1 C01Q F1 -50.4(7) . . . . ?
O1 S1 C01Q F3 -173.5(6) . . . . ?
O1 S1 C01Q F2 67.6(7) . . . . ?
O2 S1 C01Q F1 68.9(7) . . . . ?
O2 S1 C01Q F3 -54.2(7) . . . . ?
O2 S1 C01Q F2 -173.1(6) . . . . ?
O3 S1 C01Q F1 -170.0(6) . . . . ?
O3 S1 C01Q F3 66.8(7) . . . . ?
O3 S1 C01Q F2 -52.1(7) . . . . ?

_olex2_date_sample_data_collection 2024-07-15
_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 1.850
_oxdiff_exptl_absorpt_empirical_full_min 0.559
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9894(4)
2 0.0106(4)

