#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:44:18 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/99/1559999.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_1559999
loop_
_publ_author_name
'Kulichenko, Maksim'
'Fedik, Nikita'
'Monfredini, Anna'
'Muñoz-Castro, Alvaro'
'Balestri, Davide'
'Boldyrev, Alexander I.'
'Maestri, Giovanni'
_publ_section_title
;
 "Bottled" spiro-doubly aromatic trinuclear [Pd₂Ru]⁺
 complexes.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              477
_journal_page_last               486
_journal_paper_doi               10.1039/d0sc04469e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
'C64 H59 P2 Pd2 Ru S3, 2(F3 Sb0.5), 0.5(C H Cl3)'
_chemical_formula_sum            'C64.5 H59.5 Cl1.5 F6 P2 Pd2 Ru S3 Sb'
_chemical_formula_weight         1595.53
_chemical_name_systematic
bis(triphenylphosphine)-tris(phenylthiolate)-bispalladium-ruthenium-hexafluoroantimoniate-dichloromethane
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.5180(16)
_cell_angle_beta                 91.0356(18)
_cell_angle_gamma                101.5240(16)
_cell_formula_units_Z            2
_cell_length_a                   11.9921(3)
_cell_length_b                   12.28439(18)
_cell_length_c                   21.7330(5)
_cell_measurement_reflns_used    32551
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.8820
_cell_measurement_theta_min      1.7060
_cell_volume                     3125.45(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS (Kabsch, 2010) -CCP4 (Evans, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus 2M'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       synchrotron
_diffrn_measurement_device_type
'Huber 4-circles Kappa Goniometer, Pilatus 2M detector'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0477778000
_diffrn_orient_matrix_UB_12      0.0167778000
_diffrn_orient_matrix_UB_13      -0.0120839000
_diffrn_orient_matrix_UB_21      0.0168634000
_diffrn_orient_matrix_UB_22      -0.0123417000
_diffrn_orient_matrix_UB_23      -0.0299851000
_diffrn_orient_matrix_UB_31      -0.0314015000
_diffrn_orient_matrix_UB_32      -0.0545189000
_diffrn_orient_matrix_UB_33      0.0001589000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            76077
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         25.264
_diffrn_reflns_theta_min         0.926
_diffrn_source                   'Elettra Synchrotron- XRD1 BL'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             1582
_exptl_crystal_preparation       'From dichloromethane solution'
_exptl_crystal_recrystallization_method
'n-hexane vapour diffusion into dichloromethane solution'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.046
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     773
_refine_ls_number_reflns         11759
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0540
_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)+(0.0770P)²+55.3382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11699
_reflns_number_total             11759
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc04469e2.cif
_cod_data_source_block           am230v-bis_1_
_cod_depositor_comments          'Adding full bibliography for 1559999.cif.'
_cod_original_cell_volume        3125.45(11)
_cod_original_formula_sum        'C64.50 H59.50 Cl1.50 F6 P2 Pd2 Ru S3 Sb'
_cod_database_code               1559999
_shelx_shelxl_version_number     2014/7
_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   0.867
_shelx_estimated_absorpt_t_min   0.810
_reflns_odcompleteness_completeness 73.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.73
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb2-F72
 1.8 with sigma of 0.02
 Sb2-F62
 1.8 with sigma of 0.02
 Sb2-F52
 1.8 with sigma of 0.02
 F62-Sb2
 1.8 with sigma of 0.02
 Sb2-F22
 1.8 with sigma of 0.02
 F52-Sb2
 1.8 with sigma of 0.02
 F42-Sb2
 1.8 with sigma of 0.02
 Sb2-F32
 1.8 with sigma of 0.02
 F11-F3A
 2.6 with sigma of 0.04
 F62-F22
 2.6 with sigma of 0.04
 F52-F22
 2.6 with sigma of 0.04
 F22-F62
 2.6 with sigma of 0.04
 F52-F72
 2.6 with sigma of 0.04
 F62-F52
 2.6 with sigma of 0.04
 F62-F32
 2.6 with sigma of 0.04
 F72-F32
 2.6 with sigma of 0.04
 F32-F62
 2.6 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C51) = Uanis(C1S)
Uanis(F42) = Uanis(F62) = Uanis(F52) = Uanis(F32) = Uanis(F72) = Uanis(F22)
4. Others
 Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(F11)=Sof(F31)=Sof(F21)=FVAR(1)
 Fixed Sof: Sb2(0.5) F52(0.5) F22(0.5) F32(0.5) F62(0.5) F72(0.5) F42(0.5)
 Cl1S(0.5) Cl3S(0.5) Cl2S(0.5) C1S(0.5) H1S(0.5)
 Fixed X: C1S(0.03852)
 Fixed Y: C1S(0.83004)
 Fixed Z: C1S(0.46616)
5.a Free rotating group:
 Cl3S(Cl2S)
5.b Ternary CH refined with riding coordinates:
 C86(H86), C1S(H1S)
5.c Aromatic/amide H refined with riding coordinates:
 C64(H64), C22(H22), C182(H182), C32(H32), C26(H26), C65(H65), C161(H161),
 C36(H36), C82(H82), C24(H24), C34(H34), C141(H141), C62(H62), C42(H42),
 C81(H81), C142(H142), C181(H181), C172(H172), C151(H151), C52(H52), C63(H63),
 C54(H54), C33(H33), C112(H112), C92(H92), C23(H23), C122(H122), C162(H162),
 C171(H171), C21(H21), C25(H25), C44(H44), C35(H35), C121(H121), C111(H111),
 C102(H102), C55(H55), C56(H56), C91(H91), C61(H61), C152(H152), C66(H66),
 C101(H101), C43(H43), C51(H51), C31(H31), C45(H45), C53(H53), C41(H41)
5.d Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C96(H96A,H96B,H96C), C106(H10A,H10B,H10C)
;
_olex2_exptl_crystal_mounting_method '0.3mm Cryoloop'
_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 1.672
_oxdiff_exptl_absorpt_empirical_full_min 0.744
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Pd2 Pd 0.62828(4) 0.48504(4) 0.21859(2) 0.01277(13) Uani 1 1 d . . . . .
Pd1 Pd 0.67885(4) 0.31544(4) 0.28135(2) 0.01372(13) Uani 1 1 d . . . . .
Ru1 Ru 0.84740(4) 0.44492(4) 0.22027(2) 0.01368(13) Uani 1 1 d . . . . .
S2 S 0.73533(13) 0.45873(13) 0.13416(7) 0.0146(3) Uani 1 1 d . . . . .
S3 S 0.79198(14) 0.25253(13) 0.21013(7) 0.0156(3) Uani 1 1 d . . . . .
S1 S 0.60122(14) 0.46225(14) 0.32247(7) 0.0172(3) Uani 1 1 d . . . . .
P2 P 0.49951(14) 0.58488(14) 0.18714(8) 0.0133(3) Uani 1 1 d . . . . .
P1 P 0.57571(14) 0.15731(14) 0.31652(8) 0.0160(3) Uani 1 1 d . . . . .
C12 C 0.4241(6) 0.6412(6) 0.2504(3) 0.0169(13) Uani 1 1 d . . . . .
C132 C 0.3931(5) 0.5067(5) 0.1311(3) 0.0153(13) Uani 1 1 d . . . . .
C14 C 0.6798(6) 0.3314(6) 0.0882(3) 0.0177(13) Uani 1 1 d . . . . .
C64 C 0.7557(6) 0.2734(6) 0.0598(3) 0.0197(14) Uani 1 1 d . . . . .
H64 H 0.8352 0.2970 0.0684 0.024 Uiso 1 1 calc R . . . .
C22 C 0.4909(6) 0.7068(6) 0.2970(3) 0.0184(13) Uani 1 1 d . . . . .
H22 H 0.5715 0.7180 0.2957 0.022 Uiso 1 1 calc R . . . .
C182 C 0.3184(6) 0.4112(6) 0.1479(3) 0.0207(14) Uani 1 1 d . . . . .
H182 H 0.3177 0.3938 0.1898 0.025 Uiso 1 1 calc R . . . .
C32 C 0.4405(6) 0.7569(6) 0.3461(3) 0.0216(14) Uani 1 1 d . . . . .
H32 H 0.4872 0.8032 0.3776 0.026 Uiso 1 1 calc R . . . .
C26 C 1.0110(6) 0.4551(6) 0.2697(4) 0.0234(15) Uani 1 1 d . . . . .
H26 H 1.0439 0.3954 0.2815 0.028 Uiso 1 1 calc R . . . .
C71 C 0.6500(6) 0.0441(6) 0.3275(3) 0.0191(14) Uani 1 1 d . . . . .
C65 C 0.9135(6) 0.1801(6) 0.3047(4) 0.0231(15) Uani 1 1 d . . . . .
H65 H 0.8713 0.2165 0.3333 0.028 Uiso 1 1 calc R . . . .
C161 C 0.2936(6) -0.0033(6) 0.1721(4) 0.0260(16) Uani 1 1 d . . . . .
H161 H 0.2353 -0.0362 0.1423 0.031 Uiso 1 1 calc R . . . .
C72 C 0.5633(6) 0.7114(5) 0.1517(3) 0.0154(13) Uani 1 1 d . . . . .
C11 C 0.5099(6) 0.1810(6) 0.3896(3) 0.0219(14) Uani 1 1 d . . . . .
C36 C 1.0330(5) 0.4931(6) 0.2103(4) 0.0216(15) Uani 1 1 d . . . . .
H36 H 1.0797 0.4588 0.1833 0.026 Uiso 1 1 calc R . . . .
C82 C 0.5072(6) 0.8000(6) 0.1507(3) 0.0185(13) Uani 1 1 d . . . . .
H82 H 0.4327 0.7926 0.1662 0.022 Uiso 1 1 calc R . . . .
C24 C 0.5635(6) 0.2982(6) 0.0744(3) 0.0208(14) Uani 1 1 d . . . . .
H24 H 0.5112 0.3385 0.0931 0.025 Uiso 1 1 calc R . . . .
C34 C 0.5250(6) 0.2063(6) 0.0335(3) 0.0249(15) Uani 1 1 d . . . . .
H34 H 0.4457 0.1835 0.0242 0.030 Uiso 1 1 calc R . . . .
C141 C 0.4480(6) 0.1467(6) 0.2069(3) 0.0208(14) Uani 1 1 d . . . . .
H141 H 0.4954 0.2165 0.2007 0.025 Uiso 1 1 calc R . . . .
C62 C 0.3064(6) 0.6247(6) 0.2531(3) 0.0208(14) Uani 1 1 d . . . . .
H62 H 0.2598 0.5799 0.2211 0.025 Uiso 1 1 calc R . . . .
C13 C 0.4586(7) 0.4284(7) 0.3433(4) 0.0250(15) Uani 1 1 d . . . . .
C42 C 0.3259(7) 0.7403(6) 0.3492(4) 0.0251(15) Uani 1 1 d . . . . .
H42 H 0.2924 0.7739 0.3831 0.030 Uiso 1 1 calc R . . . .
C81 C 0.6812(7) 0.0158(7) 0.3841(4) 0.0269(16) Uani 1 1 d . . . . .
H81 H 0.6566 0.0505 0.4206 0.032 Uiso 1 1 calc R . . . .
C142 C 0.3930(7) 0.5306(6) 0.0695(3) 0.0246(15) Uani 1 1 d . . . . .
H142 H 0.4413 0.5958 0.0572 0.030 Uiso 1 1 calc R . . . .
C16 C 0.9433(6) 0.5015(6) 0.3114(3) 0.0225(15) Uani 1 1 d . . . . .
C46 C 0.9854(6) 0.5820(6) 0.1912(3) 0.0216(15) Uani 1 1 d . . . . .
C181 C 0.3929(6) -0.0091(6) 0.2678(4) 0.0238(15) Uani 1 1 d . . . . .
H181 H 0.4032 -0.0458 0.3038 0.029 Uiso 1 1 calc R . . . .
C172 C 0.2460(6) 0.3420(6) 0.1047(4) 0.0251(15) Uani 1 1 d . . . . .
H172 H 0.1950 0.2786 0.1172 0.030 Uiso 1 1 calc R . . . .
C151 C 0.3623(6) 0.0969(6) 0.1631(3) 0.0236(15) Uani 1 1 d . . . . .
H151 H 0.3517 0.1329 0.1270 0.028 Uiso 1 1 calc R . . . .
C52 C 0.2563(6) 0.6731(7) 0.3023(4) 0.0260(16) Uani 1 1 d . . . . .
H52 H 0.1758 0.6611 0.3042 0.031 Uiso 1 1 calc R . . . .
C76 C 0.9256(8) 0.4665(7) 0.3763(4) 0.0331(18) Uani 1 1 d . . . . .
H76A H 0.8468 0.4666 0.3875 0.050 Uiso 1 1 calc GR . . . .
H76B H 0.9777 0.5189 0.4052 0.050 Uiso 1 1 calc GR . . . .
H76C H 0.9409 0.3914 0.3783 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.8959(6) 0.1858(6) 0.2418(3) 0.0200(14) Uani 1 1 d . . . . .
C63 C 0.4257(8) 0.4742(7) 0.3995(4) 0.0342(18) Uani 1 1 d . . . . .
H63 H 0.4809 0.5241 0.4255 0.041 Uiso 1 1 calc R . . . .
C131 C 0.4633(6) 0.0936(6) 0.2593(3) 0.0187(13) Uani 1 1 d . . . . .
C54 C 0.7157(7) 0.1820(6) 0.0194(4) 0.0261(16) Uani 1 1 d . . . . .
H54 H 0.7681 0.1424 0.0004 0.031 Uiso 1 1 calc R . . . .
C33 C 0.2627(7) 0.3342(7) 0.3245(4) 0.0282(17) Uani 1 1 d . . . . .
H33 H 0.2060 0.2862 0.2985 0.034 Uiso 1 1 calc R . . . .
C112 C 0.7244(7) 0.8240(6) 0.1049(4) 0.0262(16) Uani 1 1 d . . . . .
H112 H 0.7985 0.8322 0.0889 0.031 Uiso 1 1 calc R . . . .
C92 C 0.5585(6) 0.8988(6) 0.1275(3) 0.0214(14) Uani 1 1 d . . . . .
H92 H 0.5190 0.9585 0.1268 0.026 Uiso 1 1 calc R . . . .
C23 C 0.3732(7) 0.3564(7) 0.3061(4) 0.0275(16) Uani 1 1 d . . . . .
H23 H 0.3922 0.3229 0.2678 0.033 Uiso 1 1 calc R . . . .
C86 C 1.0045(7) 0.6288(7) 0.1294(4) 0.0307(18) Uani 1 1 d . . . . .
H86 H 0.9305 0.6432 0.1135 0.037 Uiso 1 1 calc R . . . .
C122 C 0.6725(6) 0.7229(6) 0.1283(4) 0.0239(15) Uani 1 1 d . . . . .
H122 H 0.7116 0.6629 0.1282 0.029 Uiso 1 1 calc R . . . .
C162 C 0.2474(8) 0.3643(7) 0.0439(4) 0.0338(19) Uani 1 1 d . . . . .
H162 H 0.1982 0.3162 0.0141 0.041 Uiso 1 1 calc R . . . .
C171 C 0.3087(6) -0.0574(6) 0.2246(4) 0.0245(15) Uani 1 1 d . . . . .
H171 H 0.2611 -0.1272 0.2306 0.029 Uiso 1 1 calc R . . . .
C21 C 0.5799(7) 0.2446(7) 0.4369(4) 0.0296(17) Uani 1 1 d . . . . .
H21 H 0.6583 0.2713 0.4301 0.035 Uiso 1 1 calc R . . . .
C25 C 0.9560(7) 0.1323(7) 0.1997(4) 0.0323(18) Uani 1 1 d . . . . .
H25 H 0.9433 0.1352 0.1567 0.039 Uiso 1 1 calc R . . . .
C44 C 0.5997(7) 0.1463(6) 0.0057(3) 0.0267(16) Uani 1 1 d . . . . .
H44 H 0.5724 0.0824 -0.0220 0.032 Uiso 1 1 calc R . . . .
C35 C 1.0354(8) 0.0740(8) 0.2207(6) 0.047(3) Uani 1 1 d . . . . .
H35 H 1.0775 0.0377 0.1920 0.057 Uiso 1 1 calc R . . . .
C121 C 0.6849(7) -0.0111(6) 0.2734(4) 0.0254(15) Uani 1 1 d . . . . .
H121 H 0.6635 0.0069 0.2337 0.030 Uiso 1 1 calc R . . . .
C111 C 0.7490(6) -0.0896(6) 0.2787(4) 0.0272(16) Uani 1 1 d . . . . .
H111 H 0.7707 -0.1274 0.2424 0.033 Uiso 1 1 calc R . . . .
C102 C 0.6674(7) 0.9107(6) 0.1052(3) 0.0247(15) Uani 1 1 d . . . . .
H102 H 0.7030 0.9792 0.0901 0.030 Uiso 1 1 calc R . . . .
C55 C 0.9912(7) 0.1224(7) 0.3259(5) 0.0338(19) Uani 1 1 d . . . . .
H55 H 1.0031 0.1187 0.3689 0.041 Uiso 1 1 calc R . . . .
C56 C 0.9129(6) 0.6287(6) 0.2330(4) 0.0248(15) Uani 1 1 d . . . . .
H56 H 0.8802 0.6886 0.2213 0.030 Uiso 1 1 calc R . . . .
C91 C 0.7478(7) -0.0626(7) 0.3885(4) 0.0326(18) Uani 1 1 d . . . . .
H91 H 0.7698 -0.0806 0.4280 0.039 Uiso 1 1 calc R . . . .
C61 C 0.3957(7) 0.1443(8) 0.4001(4) 0.0332(19) Uani 1 1 d . . . . .
H61 H 0.3471 0.1002 0.3686 0.040 Uiso 1 1 calc R . . . .
C152 C 0.3223(8) 0.4590(7) 0.0260(4) 0.0327(18) Uani 1 1 d . . . . .
H152 H 0.3246 0.4741 -0.0162 0.039 Uiso 1 1 calc R . . . .
C66 C 0.8892(6) 0.5878(6) 0.2911(3) 0.0229(15) Uani 1 1 d . . . . .
H66 H 0.8374 0.6171 0.3170 0.028 Uiso 1 1 calc R . . . .
C101 C 0.7832(7) -0.1158(7) 0.3356(4) 0.0320(18) Uani 1 1 d . . . . .
H101 H 0.8301 -0.1691 0.3387 0.038 Uiso 1 1 calc R . . . .
C43 C 0.2328(8) 0.3802(8) 0.3797(5) 0.037(2) Uani 1 1 d . . . . .
H43 H 0.1558 0.3653 0.3918 0.045 Uiso 1 1 calc R . . . .
C51 C 0.3523(9) 0.1716(9) 0.4563(4) 0.042(2) Uani 1 1 d . . . . .
H51 H 0.2734 0.1476 0.4627 0.051 Uiso 1 1 calc R . . . .
C31 C 0.5364(8) 0.2686(8) 0.4928(4) 0.0367(19) Uani 1 1 d . . . . .
H31 H 0.5851 0.3099 0.5252 0.044 Uiso 1 1 calc R . . . .
C45 C 1.0530(8) 0.0687(7) 0.2827(5) 0.040(2) Uani 1 1 d . . . . .
H45 H 1.1072 0.0287 0.2968 0.048 Uiso 1 1 calc R . . . .
C96 C 1.0899(8) 0.7407(8) 0.1387(4) 0.038(2) Uani 1 1 d . . . . .
H96A H 1.0571 0.7938 0.1651 0.057 Uiso 1 1 calc GR . . . .
H96B H 1.1066 0.7703 0.0986 0.057 Uiso 1 1 calc GR . . . .
H96C H 1.1604 0.7294 0.1584 0.057 Uiso 1 1 calc GR . . . .
C53 C 0.3160(9) 0.4486(8) 0.4177(5) 0.042(2) Uani 1 1 d . . . . .
H53 H 0.2966 0.4780 0.4569 0.051 Uiso 1 1 calc R . . . .
C106 C 1.0484(10) 0.5521(9) 0.0810(4) 0.049(3) Uani 1 1 d . . . . .
H10A H 1.1236 0.5412 0.0945 0.074 Uiso 1 1 calc GR . . . .
H10B H 1.0545 0.5859 0.0415 0.074 Uiso 1 1 calc GR . . . .
H10C H 0.9954 0.4798 0.0759 0.074 Uiso 1 1 calc GR . . . .
C41 C 0.4207(8) 0.2326(8) 0.5027(4) 0.037(2) Uani 1 1 d . . . . .
H41 H 0.3900 0.2503 0.5413 0.045 Uiso 1 1 calc R . . . .
Sb1 Sb 1.0000 0.0000 0.0000 0.02376(17) Uani 1 2 d S T P . .
F11 F 1.1582(7) 0.0440(7) 0.0155(5) 0.042(2) Uani 0.644(12) 1 d D . . A 1
F31 F 0.9830(8) 0.1408(7) 0.0323(6) 0.055(3) Uani 0.644(12) 1 d . . . A 1
F21 F 0.9868(9) -0.0513(9) 0.0784(4) 0.059(3) Uani 0.644(12) 1 d . . . A 1
F2A F 0.9040(16) 0.0281(16) 0.0614(8) 0.058(6) Uani 0.356(12) 1 d . . . A 2
F1A F 1.1243(16) 0.0281(14) 0.0557(9) 0.048(5) Uani 0.356(12) 1 d . . . A 2
F3A F 1.0279(12) 0.1523(11) -0.0173(9) 0.044(5) Uani 0.356(12) 1 d D . . A 2
Sb2 Sb 0.04267(12) 0.80747(13) 0.46637(6) 0.0460(3) Uani 0.5 1 d D . . B 1
F52 F 0.1052(17) 0.6897(14) 0.4379(11) 0.119(3) Uani 0.5 1 d D . . B 1
F22 F 0.0499(18) 0.7615(18) 0.5439(7) 0.119(3) Uani 0.5 1 d D . . B 1
F32 F -0.0157(16) 0.9233(15) 0.5001(11) 0.119(3) Uani 0.5 1 d D . . B 1
F62 F 0.1871(11) 0.8870(15) 0.4781(11) 0.119(3) Uani 0.5 1 d D . . B 1
F72 F -0.1002(15) 0.734(2) 0.4505(13) 0.119(3) Uani 0.5 1 d D . . B 1
F42 F 0.049(2) 0.874(2) 0.3954(10) 0.119(3) Uani 0.5 1 d D . . B 1
Cl1S Cl 0.1457(6) 0.7814(8) 0.5048(3) 0.083(2) Uani 0.5 1 d . . . C 2
Cl3S Cl 0.0661(5) 0.8376(8) 0.3863(3) 0.076(3) Uani 0.5 1 d . . . C 2
Cl2S Cl -0.0957(5) 0.7465(7) 0.4777(3) 0.069(2) Uani 0.5 1 d G . . C 2
C1S C 0.0385 0.8300 0.4662 0.042(2) Uani 0.5 1 d . . . C 2
H1S H 0.0382 0.9072 0.4845 0.051 Uiso 0.5 1 calc R . . C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0250 0.9880 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2890 0.8130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1210 0.1210 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Pd1 Pd2 Ru1 59.754(18) . . ?
S2 Pd2 Pd1 96.90(4) . . ?
S2 Pd2 Ru1 53.56(4) . . ?
S2 Pd2 S1 146.98(6) . . ?
S1 Pd2 Pd1 53.77(4) . . ?
S1 Pd2 Ru1 94.79(5) . . ?
P2 Pd2 Pd1 150.09(5) . . ?
P2 Pd2 Ru1 150.15(5) . . ?
P2 Pd2 S2 105.66(6) . . ?
P2 Pd2 S1 107.23(6) . . ?
Pd2 Pd1 Ru1 60.694(18) . . ?
S3 Pd1 Pd2 97.33(4) . . ?
S3 Pd1 Ru1 54.05(4) . . ?
S3 Pd1 S1 147.85(6) . . ?
S3 Pd1 P1 104.21(6) . . ?
S1 Pd1 Pd2 53.81(4) . . ?
S1 Pd1 Ru1 95.51(5) . . ?
P1 Pd1 Pd2 135.06(5) . . ?
P1 Pd1 Ru1 157.68(5) . . ?
P1 Pd1 S1 106.77(6) . . ?
Pd1 Ru1 Pd2 59.553(17) . . ?
S2 Ru1 Pd2 52.77(4) . . ?
S2 Ru1 Pd1 96.18(4) . . ?
S3 Ru1 Pd2 95.32(4) . . ?
S3 Ru1 Pd1 52.43(4) . . ?
S3 Ru1 S2 90.86(6) . . ?
C26 Ru1 Pd2 149.7(2) . . ?
C26 Ru1 Pd1 108.9(2) . . ?
C26 Ru1 S2 153.5(2) . . ?
C26 Ru1 S3 97.6(2) . . ?
C26 Ru1 C36 37.6(3) . . ?
C26 Ru1 C16 36.4(3) . . ?
C26 Ru1 C46 67.0(3) . . ?
C26 Ru1 C56 78.2(3) . . ?
C26 Ru1 C66 66.6(3) . . ?
C36 Ru1 Pd2 153.4(2) . . ?
C36 Ru1 Pd1 144.6(2) . . ?
C36 Ru1 S2 116.0(2) . . ?
C36 Ru1 S3 109.7(2) . . ?
C36 Ru1 C16 67.1(3) . . ?
C36 Ru1 C46 37.0(3) . . ?
C36 Ru1 C56 66.7(3) . . ?
C36 Ru1 C66 79.6(3) . . ?
C16 Ru1 Pd2 113.3(2) . . ?
C16 Ru1 Pd1 89.39(19) . . ?
C16 Ru1 S2 156.8(2) . . ?
C16 Ru1 S3 110.1(2) . . ?
C46 Ru1 Pd2 116.44(19) . . ?
C46 Ru1 Pd1 165.4(2) . . ?
C46 Ru1 S2 90.70(18) . . ?
C46 Ru1 S3 140.6(2) . . ?
C46 Ru1 C16 79.4(3) . . ?
C56 Ru1 Pd2 88.6(2) . . ?
C56 Ru1 Pd1 129.1(2) . . ?
C56 Ru1 S2 92.8(2) . . ?
C56 Ru1 S3 175.8(2) . . ?
C56 Ru1 C16 66.7(3) . . ?
C56 Ru1 C46 37.3(3) . . ?
C66 Ru1 Pd2 86.42(19) . . ?
C66 Ru1 Pd1 97.9(2) . . ?
C66 Ru1 S2 119.3(2) . . ?
C66 Ru1 S3 141.5(2) . . ?
C66 Ru1 C16 37.6(3) . . ?
C66 Ru1 C46 67.5(3) . . ?
C66 Ru1 C56 37.0(3) . . ?
Pd2 S2 Ru1 73.67(5) . . ?
C14 S2 Pd2 112.8(2) . . ?
C14 S2 Ru1 116.3(2) . . ?
Pd1 S3 Ru1 73.52(5) . . ?
C15 S3 Pd1 113.8(3) . . ?
C15 S3 Ru1 112.3(2) . . ?
Pd1 S1 Pd2 72.42(5) . . ?
C13 S1 Pd2 115.2(3) . . ?
C13 S1 Pd1 116.1(3) . . ?
C12 P2 Pd2 113.6(2) . . ?
C132 P2 Pd2 113.6(2) . . ?
C132 P2 C12 107.5(3) . . ?
C132 P2 C72 105.7(3) . . ?
C72 P2 Pd2 114.0(2) . . ?
C72 P2 C12 101.4(3) . . ?
C71 P1 Pd1 117.2(2) . . ?
C71 P1 C131 102.8(3) . . ?
C11 P1 Pd1 113.7(2) . . ?
C11 P1 C71 104.9(3) . . ?
C11 P1 C131 108.2(3) . . ?
C131 P1 Pd1 109.2(2) . . ?
C22 C12 P2 116.3(5) . . ?
C22 C12 C62 119.3(6) . . ?
C62 C12 P2 124.4(5) . . ?
C182 C132 P2 119.5(5) . . ?
C142 C132 P2 121.4(5) . . ?
C142 C132 C182 118.5(6) . . ?
C64 C14 S2 118.6(5) . . ?
C64 C14 C24 120.0(6) . . ?
C24 C14 S2 120.8(5) . . ?
C54 C64 C14 119.9(7) . . ?
C12 C22 C32 120.3(7) . . ?
C172 C182 C132 121.2(7) . . ?
C42 C32 C22 120.7(7) . . ?
C36 C26 Ru1 71.6(4) . . ?
C16 C26 Ru1 74.3(4) . . ?
C16 C26 C36 122.9(7) . . ?
C81 C71 P1 124.0(6) . . ?
C81 C71 C121 119.0(7) . . ?
C121 C71 P1 116.8(5) . . ?
C55 C65 C15 120.7(8) . . ?
C151 C161 C171 120.5(7) . . ?
C82 C72 P2 120.7(5) . . ?
C82 C72 C122 119.0(6) . . ?
C122 C72 P2 120.1(5) . . ?
C21 C11 P1 116.7(6) . . ?
C61 C11 P1 124.2(6) . . ?
C61 C11 C21 119.0(7) . . ?
C26 C36 Ru1 70.9(4) . . ?
C46 C36 Ru1 73.2(4) . . ?
C46 C36 C26 120.0(7) . . ?
C92 C82 C72 120.9(7) . . ?
C34 C24 C14 119.2(7) . . ?
C24 C34 C44 121.4(7) . . ?
C131 C141 C151 119.6(7) . . ?
C52 C62 C12 120.4(7) . . ?
C63 C13 S1 119.6(6) . . ?
C63 C13 C23 117.1(7) . . ?
C23 C13 S1 123.2(6) . . ?
C32 C42 C52 119.9(7) . . ?
C71 C81 C91 120.4(8) . . ?
C152 C142 C132 120.0(7) . . ?
C26 C16 Ru1 69.3(4) . . ?
C26 C16 C76 123.2(7) . . ?
C26 C16 C66 117.5(7) . . ?
C76 C16 Ru1 133.4(5) . . ?
C66 C16 Ru1 69.4(4) . . ?
C66 C16 C76 119.3(7) . . ?
C36 C46 Ru1 69.7(4) . . ?
C36 C46 C86 124.0(7) . . ?
C36 C46 C56 117.7(7) . . ?
C86 C46 Ru1 130.0(5) . . ?
C56 C46 Ru1 70.6(4) . . ?
C56 C46 C86 118.2(7) . . ?
C171 C181 C131 120.5(7) . . ?
C162 C172 C182 120.3(7) . . ?
C161 C151 C141 120.3(7) . . ?
C62 C52 C42 119.4(7) . . ?
C65 C15 S3 123.8(6) . . ?
C25 C15 S3 116.0(6) . . ?
C25 C15 C65 120.1(7) . . ?
C53 C63 C13 121.3(8) . . ?
C141 C131 P1 119.9(5) . . ?
C141 C131 C181 119.6(7) . . ?
C181 C131 P1 120.5(6) . . ?
C64 C54 C44 121.1(7) . . ?
C23 C33 C43 121.1(8) . . ?
C102 C112 C122 119.9(7) . . ?
C82 C92 C102 120.0(7) . . ?
C33 C23 C13 120.6(8) . . ?
C46 C86 C96 108.4(6) . . ?
C46 C86 C106 114.1(7) . . ?
C106 C86 C96 109.2(7) . . ?
C72 C122 C112 119.8(7) . . ?
C172 C162 C152 119.3(7) . . ?
C181 C171 C161 119.6(7) . . ?
C31 C21 C11 120.4(8) . . ?
C15 C25 C35 119.6(9) . . ?
C34 C44 C54 118.4(7) . . ?
C45 C35 C25 120.3(9) . . ?
C111 C121 C71 119.6(7) . . ?
C121 C111 C101 121.5(8) . . ?
C112 C102 C92 120.4(7) . . ?
C65 C55 C45 118.9(8) . . ?
C46 C56 Ru1 72.1(4) . . ?
C66 C56 Ru1 70.8(4) . . ?
C66 C56 C46 121.5(7) . . ?
C81 C91 C101 120.8(8) . . ?
C51 C61 C11 119.9(8) . . ?
C142 C152 C162 120.6(7) . . ?
C16 C66 Ru1 73.0(4) . . ?
C56 C66 Ru1 72.2(4) . . ?
C56 C66 C16 120.2(7) . . ?
C111 C101 C91 118.7(7) . . ?
C33 C43 C53 119.2(8) . . ?
C41 C51 C61 121.2(9) . . ?
C21 C31 C41 120.2(8) . . ?
C35 C45 C55 120.4(8) . . ?
C63 C53 C43 120.7(8) . . ?
C51 C41 C31 119.2(8) . . ?
F11 Sb1 F11 180.00(15) . 2_755 ?
F31 Sb1 F11 89.1(4) 2_755 2_755 ?
F31 Sb1 F11 90.9(4) 2_755 . ?
F31 Sb1 F11 89.1(4) . . ?
F31 Sb1 F11 90.9(4) . 2_755 ?
F31 Sb1 F31 180.0 . 2_755 ?
F21 Sb1 F11 91.3(5) . 2_755 ?
F21 Sb1 F11 91.3(5) 2_755 . ?
F21 Sb1 F11 88.7(5) . . ?
F21 Sb1 F11 88.7(5) 2_755 2_755 ?
F21 Sb1 F31 89.6(5) . 2_755 ?
F21 Sb1 F31 90.4(5) . . ?
F21 Sb1 F31 89.6(5) 2_755 . ?
F21 Sb1 F31 90.4(5) 2_755 2_755 ?
F21 Sb1 F21 180.0 . 2_755 ?
F2A Sb1 F2A 180.0 . 2_755 ?
F2A Sb1 F1A 88.6(10) 2_755 . ?
F2A Sb1 F1A 91.4(10) . . ?
F2A Sb1 F1A 88.6(10) . 2_755 ?
F2A Sb1 F1A 91.4(10) 2_755 2_755 ?
F2A Sb1 F3A 89.4(8) 2_755 . ?
F2A Sb1 F3A 89.4(8) . 2_755 ?
F2A Sb1 F3A 90.6(8) . . ?
F2A Sb1 F3A 90.6(8) 2_755 2_755 ?
F1A Sb1 F1A 180.0 2_755 . ?
F1A Sb1 F3A 89.1(7) . 2_755 ?
F1A Sb1 F3A 90.9(7) . . ?
F1A Sb1 F3A 90.9(7) 2_755 2_755 ?
F1A Sb1 F3A 89.1(7) 2_755 . ?
F3A Sb1 F3A 180.0 . 2_755 ?
F22 Sb2 F52 88.4(9) . . ?
F32 Sb2 F52 175.9(11) . . ?
F32 Sb2 F22 87.7(10) . . ?
F62 Sb2 F52 87.0(8) . . ?
F62 Sb2 F22 89.4(9) . . ?
F62 Sb2 F32 91.7(8) . . ?
F72 Sb2 F52 94.0(10) . . ?
F72 Sb2 F22 94.3(12) . . ?
F72 Sb2 F32 87.6(9) . . ?
F72 Sb2 F62 176.2(13) . . ?
F72 Sb2 F42 93.3(14) . . ?
F42 Sb2 F52 96.7(11) . . ?
F42 Sb2 F22 170.5(12) . . ?
F42 Sb2 F32 86.9(11) . . ?
F42 Sb2 F62 83.0(12) . . ?
Cl1S C1S Cl3S 111.2(3) . . ?
Cl1S C1S Cl2S 110.5(4) . . ?
Cl2S C1S Cl3S 111.7(3) . . ?
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
Pd2 Pd1 2.7372(7) . ?
Pd2 Ru1 2.7687(7) . ?
Pd2 S2 2.2971(16) . ?
Pd2 S1 2.3174(17) . ?
Pd2 P2 2.2818(17) . ?
Pd1 Ru1 2.7428(7) . ?
Pd1 S3 2.2672(17) . ?
Pd1 S1 2.3161(17) . ?
Pd1 P1 2.2794(17) . ?
Ru1 S2 2.3210(16) . ?
Ru1 S3 2.3154(17) . ?
Ru1 C26 2.196(7) . ?
Ru1 C36 2.205(7) . ?
Ru1 C16 2.260(7) . ?
Ru1 C46 2.251(7) . ?
Ru1 C56 2.231(7) . ?
Ru1 C66 2.212(7) . ?
S2 C14 1.790(7) . ?
S3 C15 1.779(7) . ?
S1 C13 1.755(8) . ?
P2 C12 1.825(7) . ?
P2 C132 1.817(7) . ?
P2 C72 1.825(7) . ?
P1 C71 1.823(7) . ?
P1 C11 1.815(7) . ?
P1 C131 1.827(7) . ?
C12 C22 1.378(10) . ?
C12 C62 1.389(10) . ?
C132 C182 1.404(10) . ?
C132 C142 1.394(10) . ?
C14 C64 1.388(10) . ?
C14 C24 1.393(10) . ?
C64 C54 1.369(10) . ?
C22 C32 1.397(10) . ?
C182 C172 1.382(10) . ?
C32 C42 1.352(11) . ?
C26 C36 1.418(11) . ?
C26 C16 1.391(11) . ?
C71 C81 1.370(10) . ?
C71 C121 1.423(11) . ?
C65 C15 1.387(11) . ?
C65 C55 1.372(11) . ?
C161 C151 1.367(11) . ?
C161 C171 1.392(12) . ?
C72 C82 1.390(9) . ?
C72 C122 1.399(10) . ?
C11 C21 1.397(11) . ?
C11 C61 1.383(11) . ?
C36 C46 1.416(10) . ?
C82 C92 1.384(10) . ?
C24 C34 1.377(10) . ?
C34 C44 1.387(11) . ?
C141 C151 1.400(10) . ?
C141 C131 1.383(10) . ?
C62 C52 1.386(11) . ?
C13 C63 1.400(11) . ?
C13 C23 1.408(11) . ?
C42 C52 1.407(11) . ?
C81 C91 1.375(12) . ?
C142 C152 1.388(11) . ?
C16 C76 1.514(10) . ?
C16 C66 1.441(11) . ?
C46 C86 1.505(11) . ?
C46 C56 1.434(11) . ?
C181 C131 1.398(10) . ?
C181 C171 1.376(11) . ?
C172 C162 1.370(12) . ?
C15 C25 1.382(11) . ?
C63 C53 1.364(13) . ?
C54 C44 1.392(12) . ?
C33 C23 1.372(11) . ?
C33 C43 1.372(13) . ?
C112 C122 1.411(10) . ?
C112 C102 1.375(11) . ?
C92 C102 1.385(11) . ?
C86 C96 1.538(11) . ?
C86 C106 1.529(14) . ?
C162 C152 1.406(12) . ?
C21 C31 1.366(12) . ?
C25 C35 1.391(13) . ?
C35 C45 1.369(16) . ?
C121 C111 1.359(11) . ?
C111 C101 1.377(12) . ?
C55 C45 1.409(14) . ?
C56 C66 1.409(11) . ?
C91 C101 1.393(13) . ?
C61 C51 1.380(13) . ?
C43 C53 1.381(14) . ?
C51 C41 1.363(14) . ?
C31 C41 1.396(13) . ?
Sb1 F11 1.883(8) . ?
Sb1 F11 1.883(8) 2_755 ?
Sb1 F31 1.865(8) . ?
Sb1 F31 1.865(8) 2_755 ?
Sb1 F21 1.861(9) . ?
Sb1 F21 1.861(9) 2_755 ?
Sb1 F2A 1.835(16) . ?
Sb1 F2A 1.835(16) 2_755 ?
Sb1 F1A 1.862(14) 2_755 ?
Sb1 F1A 1.862(14) . ?
Sb1 F3A 1.902(13) 2_755 ?
Sb1 F3A 1.902(13) . ?
Sb2 F52 1.830(12) . ?
Sb2 F22 1.824(15) . ?
Sb2 F32 1.818(14) . ?
Sb2 F62 1.813(12) . ?
Sb2 F72 1.783(16) . ?
Sb2 F42 1.799(17) . ?
Cl1S C1S 1.750(6) . ?
Cl3S C1S 1.778(5) . ?
Cl2S C1S 1.761(6) . ?
