#------------------------------------------------------------------------------
#$Date: 2025-12-11 01:09:20 +0100 (Thu 11 de Dec de 2025) $
#$Revision: 304171 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/00/7720007.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720007
loop_
_publ_author_name
'Blom, Burgert'
'Prince, Sharon'
'Roufosse, Basile'
'Brice, Thomas'
'Papaldo, Marco'
'Macharia, Lucy'
'Serala, Karabo'
'Mlaza, Vuyo'
'Medupe, Thato'
'Marschner, Christoph'
'Cleij, Thomas'
_publ_section_title
;
 Mono- and Bimetallic Homo- and Heterodinuclear Pd and Pt Complexes
 Bridged by Diphosphines: Synthesis, Characterisation and Cytotoxicity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02044A
_journal_year                    2026
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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)
;
_audit_update_record
;
2025-07-07 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.9880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.29070(10)
_cell_length_b                   17.9374(2)
_cell_length_c                   34.5299(5)
_cell_measurement_reflns_used    32347
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      78.2750
_cell_measurement_theta_min      4.5880
_cell_volume                     6311.98(13)
_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)'
_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_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_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
_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_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       plate
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.515
_refine_diff_density_min         -1.864
_refine_diff_density_rms         0.298
_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_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0881
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12282
_reflns_number_total             13330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02044a2.cif
_cod_data_source_block           chm_15_cu_2_chmfinabs
_cod_original_cell_volume        6311.97(13)
_cod_database_code               7720007
_shelx_shelxl_version_number     2019/1
_chemical_oxdiff_formula         P3PdRuClC20H40SF3O3
_chemical_oxdiff_usercomment     overnight
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.815
_shelx_estimated_absorpt_t_min   0.102
_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)
;
_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_
_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'
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 . . . . .
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'
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
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_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_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) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9894(4)
2 0.0106(4)
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
