#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000345.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_7000345
loop_
_publ_author_name
'Knight, Edward R.'
'Cowley, Andrew R.'
'Hogarth, Graeme'
'Wilton-Ely, James D. E. T.'
_publ_section_title
;
 Bifunctional dithiocarbamates: a bridge between coordination chemistry
 and nanoscale materials
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              607
_journal_paper_doi               10.1039/b814476a
_journal_year                    2009
_chemical_formula_moiety
;
C92 H82 N2 P6 Pd Ru S4, C4 H10 O, 2(B F4), 3(C H2 Cl2)
;
_chemical_formula_sum            'C99 H98 B2 Cl6 F8 N2 O P6 Pd Ru S4'
_chemical_formula_weight         2239.78
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             08-09-24
_audit_creation_method           CRYSTALS_ver_12.86
_cell_angle_alpha                102.9433(6)
_cell_angle_beta                 92.8485(6)
_cell_angle_gamma                106.8897(6)
_cell_formula_units_Z            2
_cell_length_a                   13.9532(2)
_cell_length_b                   15.4074(2)
_cell_length_c                   25.2067(4)
_cell_measurement_reflns_used    75176
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     5015.09(13)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            75176
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         5.100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0596
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1217
_refine_ls_number_reflns         15431
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000625
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.58 0.371 1.07
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0804
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0628
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                16889
_reflns_number_total             22434
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0590
_oxford_refine_ls_scale          0.3014(4)
_oxford_reflns_number_all        22434
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_oxford_structure_analysis_title arc1612
_cod_data_source_file            b814476a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C99 H98 B2 Cl6 F8 N2 O1 P6 Pd1 Ru1 S4'
_cod_database_code               7000345
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
Pd1 Pd 0.22305(2) 0.37811(2) 0.032960(12) 0.0362 1.0000 Uani . . . . . . .
S2 S 0.33772(8) 0.52309(7) 0.08013(4) 0.0390 1.0000 Uani . . . . . . .
C3 C 0.3395(3) 0.4729(3) 0.13550(18) 0.0423 1.0000 Uani . . . . . . .
S4 S 0.25291(9) 0.36343(8) 0.12254(4) 0.0482 1.0000 Uani . . . . . . .
N5 N 0.4043(3) 0.5112(3) 0.18017(15) 0.0484 1.0000 Uani . . . . . . .
C6 C 0.4858(4) 0.6000(3) 0.18726(19) 0.0482 1.0000 Uani . . . . . . .
C7 C 0.4945(4) 0.6608(4) 0.24494(19) 0.0498 1.0000 Uani . . . . . . .
N8 N 0.5060(3) 0.6072(3) 0.28456(16) 0.0478 1.0000 Uani . . . . . . .
C9 C 0.4192(4) 0.5232(4) 0.2788(2) 0.0540 1.0000 Uani . . . . . . .
C10 C 0.4100(4) 0.4605(4) 0.2235(2) 0.0572 1.0000 Uani . . . . . . .
C11 C 0.5910(3) 0.6256(3) 0.31680(16) 0.0397 1.0000 Uani . . . . . . .
S12 S 0.60877(8) 0.55854(7) 0.35980(4) 0.0372 1.0000 Uani . . . . . . .
Ru13 Ru 0.77520(2) 0.67304(2) 0.392147(12) 0.0327 1.0000 Uani . . . . . . .
S14 S 0.69455(8) 0.72038(7) 0.32041(4) 0.0382 1.0000 Uani . . . . . . .
P15 P 0.84124(8) 0.58595(8) 0.43975(4) 0.0348 1.0000 Uani . . . . . . .
C16 C 0.9176(3) 0.5493(3) 0.38601(17) 0.0410 1.0000 Uani . . . . . . .
P17 P 0.85950(8) 0.58941(8) 0.33250(4) 0.0363 1.0000 Uani . . . . . . .
C18 C 0.9604(3) 0.6500(3) 0.29841(17) 0.0414 1.0000 Uani . . . . . . .
C19 C 1.0460(4) 0.6222(4) 0.29079(19) 0.0475 1.0000 Uani . . . . . . .
C20 C 1.1238(4) 0.6747(4) 0.2666(2) 0.0582 1.0000 Uani . . . . . . .
C21 C 1.1148(4) 0.7499(4) 0.2501(2) 0.0611 1.0000 Uani . . . . . . .
C22 C 1.0293(4) 0.7781(4) 0.2570(2) 0.0593 1.0000 Uani . . . . . . .
C23 C 0.9513(4) 0.7279(3) 0.28165(18) 0.0470 1.0000 Uani . . . . . . .
C24 C 0.7939(3) 0.4862(3) 0.27684(17) 0.0420 1.0000 Uani . . . . . . .
C25 C 0.7265(4) 0.4969(3) 0.23820(18) 0.0439 1.0000 Uani . . . . . . .
C26 C 0.6761(4) 0.4223(4) 0.19368(19) 0.0505 1.0000 Uani . . . . . . .
C27 C 0.6928(4) 0.3374(4) 0.1884(2) 0.0587 1.0000 Uani . . . . . . .
C28 C 0.7592(5) 0.3268(4) 0.2256(3) 0.0706 1.0000 Uani . . . . . . .
C29 C 0.8105(5) 0.4006(4) 0.2703(2) 0.0614 1.0000 Uani . . . . . . .
C30 C 0.7548(3) 0.4764(3) 0.44779(19) 0.0407 1.0000 Uani . . . . . . .
C31 C 0.7418(4) 0.4580(3) 0.4995(2) 0.0445 1.0000 Uani . . . . . . .
C32 C 0.6724(4) 0.3742(3) 0.5036(2) 0.0498 1.0000 Uani . . . . . . .
C33 C 0.6176(4) 0.3091(4) 0.4572(2) 0.0537 1.0000 Uani . . . . . . .
C34 C 0.6304(4) 0.3263(3) 0.4058(2) 0.0479 1.0000 Uani . . . . . . .
C35 C 0.6983(3) 0.4101(3) 0.4014(2) 0.0429 1.0000 Uani . . . . . . .
C36 C 0.9247(3) 0.6328(3) 0.50458(17) 0.0366 1.0000 Uani . . . . . . .
C37 C 1.0206(3) 0.6236(3) 0.50960(18) 0.0401 1.0000 Uani . . . . . . .
C38 C 1.0812(4) 0.6600(3) 0.5601(2) 0.0458 1.0000 Uani . . . . . . .
C39 C 1.0453(4) 0.7029(3) 0.60570(19) 0.0489 1.0000 Uani . . . . . . .
C40 C 0.9493(4) 0.7107(3) 0.60129(18) 0.0464 1.0000 Uani . . . . . . .
C41 C 0.8895(3) 0.6760(3) 0.55088(17) 0.0417 1.0000 Uani . . . . . . .
P42 P 0.71516(8) 0.76404(7) 0.46180(4) 0.0345 1.0000 Uani . . . . . . .
C43 C 0.8382(3) 0.8554(3) 0.48649(17) 0.0382 1.0000 Uani . . . . . . .
P44 P 0.90422(8) 0.81242(8) 0.42907(4) 0.0348 1.0000 Uani . . . . . . .
C45 C 1.0297(3) 0.8208(3) 0.45864(17) 0.0365 1.0000 Uani . . . . . . .
C46 C 1.0695(3) 0.8655(3) 0.51303(18) 0.0399 1.0000 Uani . . . . . . .
C47 C 1.1659(4) 0.8675(3) 0.5320(2) 0.0455 1.0000 Uani . . . . . . .
C48 C 1.2226(4) 0.8272(3) 0.4981(2) 0.0486 1.0000 Uani . . . . . . .
C49 C 1.1847(4) 0.7832(3) 0.4437(2) 0.0481 1.0000 Uani . . . . . . .
C50 C 1.0896(3) 0.7809(3) 0.42452(19) 0.0434 1.0000 Uani . . . . . . .
C51 C 0.9344(3) 0.9053(3) 0.39185(16) 0.0374 1.0000 Uani . . . . . . .
C52 C 0.8551(4) 0.9280(3) 0.36873(18) 0.0432 1.0000 Uani . . . . . . .
C53 C 0.8738(4) 0.9938(3) 0.3379(2) 0.0516 1.0000 Uani . . . . . . .
C54 C 0.9716(4) 1.0383(3) 0.3306(2) 0.0554 1.0000 Uani . . . . . . .
C55 C 1.0505(4) 1.0177(4) 0.3539(2) 0.0546 1.0000 Uani . . . . . . .
C56 C 1.0328(4) 0.9508(3) 0.38399(19) 0.0449 1.0000 Uani . . . . . . .
C57 C 0.6684(3) 0.7243(3) 0.52088(16) 0.0358 1.0000 Uani . . . . . . .
C58 C 0.6240(3) 0.6293(3) 0.51644(18) 0.0394 1.0000 Uani . . . . . . .
C59 C 0.5920(3) 0.5975(3) 0.5620(2) 0.0457 1.0000 Uani . . . . . . .
C60 C 0.6053(4) 0.6615(4) 0.6125(2) 0.0508 1.0000 Uani . . . . . . .
C61 C 0.6482(4) 0.7561(4) 0.6173(2) 0.0546 1.0000 Uani . . . . . . .
C62 C 0.6786(4) 0.7880(3) 0.57127(18) 0.0453 1.0000 Uani . . . . . . .
C63 C 0.6223(3) 0.8197(3) 0.44578(17) 0.0389 1.0000 Uani . . . . . . .
C64 C 0.5274(3) 0.7618(3) 0.42205(19) 0.0449 1.0000 Uani . . . . . . .
C65 C 0.4518(4) 0.7984(4) 0.4106(2) 0.0529 1.0000 Uani . . . . . . .
C66 C 0.4715(4) 0.8931(4) 0.4236(3) 0.0699 1.0000 Uani . . . . . . .
C67 C 0.5649(5) 0.9523(4) 0.4472(4) 0.0809 1.0000 Uani . . . . . . .
C68 C 0.6410(4) 0.9162(4) 0.4585(3) 0.0590 1.0000 Uani . . . . . . .
P69 P 0.22293(8) 0.41294(8) -0.05094(4) 0.0361 1.0000 Uani . . . . . . .
C70 C 0.2639(3) 0.3285(3) -0.09908(17) 0.0399 1.0000 Uani . . . . . . .
C71 C 0.2186(4) 0.2874(3) -0.15315(18) 0.0456 1.0000 Uani . . . . . . .
C72 C 0.2539(5) 0.2209(4) -0.1861(2) 0.0557 1.0000 Uani . . . . . . .
C73 C 0.3310(5) 0.1941(4) -0.1666(2) 0.0600 1.0000 Uani . . . . . . .
C74 C 0.3762(4) 0.2343(4) -0.1125(2) 0.0588 1.0000 Uani . . . . . . .
C75 C 0.3427(4) 0.3012(3) -0.0791(2) 0.0475 1.0000 Uani . . . . . . .
C76 C 0.3136(3) 0.5275(3) -0.04801(16) 0.0396 1.0000 Uani . . . . . . .
C77 C 0.2829(4) 0.6067(3) -0.0341(2) 0.0478 1.0000 Uani . . . . . . .
C78 C 0.3489(4) 0.6943(4) -0.0307(2) 0.0578 1.0000 Uani . . . . . . .
C79 C 0.4489(4) 0.7032(4) -0.0411(2) 0.0597 1.0000 Uani . . . . . . .
C80 C 0.4796(4) 0.6256(4) -0.0541(2) 0.0527 1.0000 Uani . . . . . . .
C81 C 0.4133(3) 0.5378(3) -0.05735(19) 0.0460 1.0000 Uani . . . . . . .
C82 C 0.1072(3) 0.4233(3) -0.08023(16) 0.0380 1.0000 Uani . . . . . . .
C83 C 0.1039(4) 0.4543(3) -0.12864(18) 0.0432 1.0000 Uani . . . . . . .
C84 C 0.0180(4) 0.4663(4) -0.1494(2) 0.0509 1.0000 Uani . . . . . . .
C85 C -0.0683(4) 0.4482(4) -0.1229(2) 0.0526 1.0000 Uani . . . . . . .
C86 C -0.0655(4) 0.4197(4) -0.0749(2) 0.0533 1.0000 Uani . . . . . . .
C87 C 0.0209(3) 0.4072(3) -0.05361(19) 0.0436 1.0000 Uani . . . . . . .
P88 P 0.11832(9) 0.22439(8) 0.00700(5) 0.0406 1.0000 Uani . . . . . . .
C89 C 0.0006(3) 0.2143(3) 0.03626(18) 0.0432 1.0000 Uani . . . . . . .
C90 C -0.0129(4) 0.2898(3) 0.07289(19) 0.0463 1.0000 Uani . . . . . . .
C91 C -0.1016(4) 0.2803(4) 0.0971(2) 0.0566 1.0000 Uani . . . . . . .
C92 C -0.1760(4) 0.1949(4) 0.0845(2) 0.0539 1.0000 Uani . . . . . . .
C93 C -0.1640(4) 0.1191(4) 0.0474(2) 0.0553 1.0000 Uani . . . . . . .
C94 C -0.0763(4) 0.1281(3) 0.0233(2) 0.0498 1.0000 Uani . . . . . . .
C95 C 0.0788(4) 0.1570(3) -0.06437(18) 0.0434 1.0000 Uani . . . . . . .
C96 C 0.0008(4) 0.1720(3) -0.09299(19) 0.0500 1.0000 Uani . . . . . . .
C97 C -0.0341(4) 0.1203(4) -0.1469(2) 0.0590 1.0000 Uani . . . . . . .
C98 C 0.0109(5) 0.0551(4) -0.1716(2) 0.0655 1.0000 Uani . . . . . . .
C99 C 0.0895(5) 0.0413(4) -0.1435(2) 0.0621 1.0000 Uani . . . . . . .
C100 C 0.1242(4) 0.0922(3) -0.0896(2) 0.0520 1.0000 Uani . . . . . . .
C101 C 0.1830(4) 0.1578(3) 0.03893(19) 0.0467 1.0000 Uani . . . . . . .
C102 C 0.1429(4) 0.1160(3) 0.0806(2) 0.0533 1.0000 Uani . . . . . . .
C103 C 0.1973(5) 0.0691(4) 0.1045(2) 0.0665 1.0000 Uani . . . . . . .
C104 C 0.2872(5) 0.0623(4) 0.0878(3) 0.0680 1.0000 Uani . . . . . . .
C105 C 0.3260(4) 0.1025(4) 0.0467(3) 0.0591 1.0000 Uani . . . . . . .
C106 C 0.2756(4) 0.1516(4) 0.0236(2) 0.0554 1.0000 Uani . . . . . . .
Cl107 Cl -0.0388(2) 0.20880(17) 0.23487(11) 0.1126 1.0000 Uani . . . . . . .
C108 C 0.0831(8) 0.2689(7) 0.2350(5) 0.1172 1.0000 Uani . . . . . . .
Cl109 Cl 0.1677(2) 0.2135(2) 0.25024(14) 0.1410 1.0000 Uani . . . . . . .
Cl110 Cl 0.24501(16) 0.81361(17) 0.09226(13) 0.1181 1.0000 Uani . . . . . . .
C111 C 0.3530(5) 0.7892(5) 0.1127(3) 0.0781 1.0000 Uani . . . . . . .
Cl112 Cl 0.3582(3) 0.7772(3) 0.17873(12) 0.1471 1.0000 Uani . . . . . . .
Cl113 Cl 0.59528(18) -0.06713(18) 0.29980(10) 0.1081 1.0000 Uani . . . . . . .
C114 C 0.6018(8) 0.0330(7) 0.2787(5) 0.1295 1.0000 Uani . . . . . . .
Cl115 Cl 0.6902(4) 0.1318(2) 0.3220(3) 0.2331 1.0000 Uani . . . . . . .
F116 F 0.1784(3) 0.4846(3) 0.2894(2) 0.1033 1.0000 Uani . . . . . . .
B117 B 0.2073(5) 0.5165(6) 0.3467(3) 0.0666 1.0000 Uani . . . . . . .
F118 F 0.2603(4) 0.4628(4) 0.3612(2) 0.1200 1.0000 Uani . . . . . . .
F119 F 0.2636(4) 0.6059(3) 0.3550(2) 0.1086 1.0000 Uani . . . . . . .
F120 F 0.1261(5) 0.5127(6) 0.3737(3) 0.1723 1.0000 Uani . . . . . . .
O126 O 0.3827(4) 0.0811(5) 0.2753(2) 0.1020 1.0000 Uani . . . . . . .
C127 C 0.3012(8) -0.0032(7) 0.2744(5) 0.1227 1.0000 Uani . . . . . . .
C128 C 0.3159(9) -0.0306(8) 0.3274(5) 0.1237 1.0000 Uani . . . . . . .
C129 C 0.3827(10) 0.1117(11) 0.2277(3) 0.1403 1.0000 Uani . . . . . . .
C130 C 0.4616(9) 0.2077(11) 0.2349(5) 0.1535 1.0000 Uani . . . . . . .
H61 H 0.5502 0.5875 0.1825 0.0532 1.0000 Uiso R . . . . . .
H62 H 0.4701 0.6322 0.1608 0.0530 1.0000 Uiso R . . . . . .
H71 H 0.5537 0.7174 0.2515 0.0580 1.0000 Uiso R . . . . . .
H72 H 0.4333 0.6801 0.2488 0.0579 1.0000 Uiso R . . . . . .
H92 H 0.4291 0.4903 0.3063 0.0619 1.0000 Uiso R . . . . . .
H91 H 0.3576 0.5411 0.2824 0.0618 1.0000 Uiso R . . . . . .
H101 H 0.4685 0.4381 0.2211 0.0660 1.0000 Uiso R . . . . . .
H102 H 0.3487 0.4086 0.2181 0.0660 1.0000 Uiso R . . . . . .
H161 H 0.9889 0.5830 0.3953 0.0479 1.0000 Uiso R . . . . . .
H162 H 0.9079 0.4832 0.3764 0.0481 1.0000 Uiso R . . . . . .
H191 H 1.0526 0.5698 0.3017 0.0560 1.0000 Uiso R . . . . . .
H201 H 1.1826 0.6572 0.2623 0.0678 1.0000 Uiso R . . . . . .
H211 H 1.1669 0.7833 0.2339 0.0692 1.0000 Uiso R . . . . . .
H221 H 1.0231 0.8301 0.2452 0.0699 1.0000 Uiso R . . . . . .
H231 H 0.8936 0.7465 0.2868 0.0547 1.0000 Uiso R . . . . . .
H251 H 0.7144 0.5547 0.2420 0.0529 1.0000 Uiso R . . . . . .
H261 H 0.6307 0.4300 0.1682 0.0569 1.0000 Uiso R . . . . . .
H271 H 0.6587 0.2873 0.1592 0.0610 1.0000 Uiso R . . . . . .
H281 H 0.7722 0.2695 0.2211 0.0810 1.0000 Uiso R . . . . . .
H291 H 0.8561 0.3918 0.2952 0.0729 1.0000 Uiso R . . . . . .
H311 H 0.7798 0.5020 0.5316 0.0539 1.0000 Uiso R . . . . . .
H321 H 0.6639 0.3626 0.5382 0.0630 1.0000 Uiso R . . . . . .
H331 H 0.5715 0.2530 0.4603 0.0631 1.0000 Uiso R . . . . . .
H341 H 0.5950 0.2819 0.3740 0.0561 1.0000 Uiso R . . . . . .
H351 H 0.7061 0.4230 0.3668 0.0519 1.0000 Uiso R . . . . . .
H371 H 1.0441 0.5925 0.4795 0.0490 1.0000 Uiso R . . . . . .
H381 H 1.1464 0.6555 0.5634 0.0551 1.0000 Uiso R . . . . . .
H391 H 1.0867 0.7272 0.6396 0.0549 1.0000 Uiso R . . . . . .
H401 H 0.9246 0.7395 0.6320 0.0531 1.0000 Uiso R . . . . . .
H411 H 0.8243 0.6823 0.5479 0.0499 1.0000 Uiso R . . . . . .
H431 H 0.8669 0.8518 0.5211 0.0423 1.0000 Uiso R . . . . . .
H432 H 0.8351 0.9174 0.4893 0.0420 1.0000 Uiso R . . . . . .
H461 H 1.0310 0.8932 0.5361 0.0447 1.0000 Uiso R . . . . . .
H471 H 1.1922 0.8968 0.5686 0.0543 1.0000 Uiso R . . . . . .
H481 H 1.2867 0.8285 0.5118 0.0559 1.0000 Uiso R . . . . . .
H491 H 1.2228 0.7550 0.4204 0.0561 1.0000 Uiso R . . . . . .
H501 H 1.0650 0.7533 0.3881 0.0493 1.0000 Uiso R . . . . . .
H521 H 0.7891 0.8997 0.3738 0.0481 1.0000 Uiso R . . . . . .
H531 H 0.8189 1.0084 0.3221 0.0609 1.0000 Uiso R . . . . . .
H541 H 0.9836 1.0826 0.3098 0.0629 1.0000 Uiso R . . . . . .
H551 H 1.1162 1.0483 0.3491 0.0632 1.0000 Uiso R . . . . . .
H561 H 1.0871 0.9366 0.3992 0.0519 1.0000 Uiso R . . . . . .
H581 H 0.6153 0.5861 0.4823 0.0461 1.0000 Uiso R . . . . . .
H591 H 0.5629 0.5338 0.5588 0.0552 1.0000 Uiso R . . . . . .
H601 H 0.5843 0.6400 0.6431 0.0629 1.0000 Uiso R . . . . . .
H611 H 0.6575 0.7987 0.6517 0.0641 1.0000 Uiso R . . . . . .
H621 H 0.7055 0.8522 0.5745 0.0520 1.0000 Uiso R . . . . . .
H641 H 0.5139 0.6971 0.4139 0.0521 1.0000 Uiso R . . . . . .
H651 H 0.3886 0.7588 0.3936 0.0618 1.0000 Uiso R . . . . . .
H661 H 0.4203 0.9182 0.4162 0.0898 1.0000 Uiso R . . . . . .
H671 H 0.5774 1.0168 0.4555 0.0929 1.0000 Uiso R . . . . . .
H681 H 0.7047 0.9566 0.4749 0.0702 1.0000 Uiso R . . . . . .
H711 H 0.1655 0.3044 -0.1665 0.0527 1.0000 Uiso R . . . . . .
H721 H 0.2238 0.1942 -0.2220 0.0658 1.0000 Uiso R . . . . . .
H731 H 0.3531 0.1490 -0.1892 0.0719 1.0000 Uiso R . . . . . .
H741 H 0.4288 0.2160 -0.0993 0.0738 1.0000 Uiso R . . . . . .
H751 H 0.3731 0.3293 -0.0431 0.0567 1.0000 Uiso R . . . . . .
H771 H 0.2170 0.6012 -0.0273 0.0560 1.0000 Uiso R . . . . . .
H781 H 0.3277 0.7473 -0.0211 0.0650 1.0000 Uiso R . . . . . .
H791 H 0.4938 0.7620 -0.0388 0.0661 1.0000 Uiso R . . . . . .
H801 H 0.5457 0.6314 -0.0608 0.0620 1.0000 Uiso R . . . . . .
H811 H 0.4350 0.4850 -0.0660 0.0520 1.0000 Uiso R . . . . . .
H831 H 0.1607 0.4664 -0.1463 0.0491 1.0000 Uiso R . . . . . .
H841 H 0.0168 0.4868 -0.1812 0.0579 1.0000 Uiso R . . . . . .
H851 H -0.1268 0.4562 -0.1377 0.0619 1.0000 Uiso R . . . . . .
H861 H -0.1223 0.4083 -0.0568 0.0619 1.0000 Uiso R . . . . . .
H871 H 0.0225 0.3886 -0.0211 0.0490 1.0000 Uiso R . . . . . .
H901 H 0.0379 0.3477 0.0818 0.0521 1.0000 Uiso R . . . . . .
H911 H -0.1104 0.3316 0.1214 0.0651 1.0000 Uiso R . . . . . .
H921 H -0.2353 0.1876 0.1011 0.0631 1.0000 Uiso R . . . . . .
H931 H -0.2160 0.0620 0.0384 0.0611 1.0000 Uiso R . . . . . .
H941 H -0.0683 0.0764 -0.0019 0.0549 1.0000 Uiso R . . . . . .
H961 H -0.0295 0.2160 -0.0765 0.0570 1.0000 Uiso R . . . . . .
H971 H -0.0877 0.1297 -0.1660 0.0650 1.0000 Uiso R . . . . . .
H981 H -0.0123 0.0205 -0.2077 0.0709 1.0000 Uiso R . . . . . .
H991 H 0.1198 -0.0022 -0.1605 0.0688 1.0000 Uiso R . . . . . .
H1001 H 0.1787 0.0830 -0.0706 0.0605 1.0000 Uiso R . . . . . .
H1021 H 0.0811 0.1194 0.0916 0.0597 1.0000 Uiso R . . . . . .
H1031 H 0.1725 0.0433 0.1328 0.0782 1.0000 Uiso R . . . . . .
H1041 H 0.3215 0.0295 0.1045 0.0800 1.0000 Uiso R . . . . . .
H1051 H 0.3864 0.0977 0.0354 0.0692 1.0000 Uiso R . . . . . .
H1061 H 0.3039 0.1809 -0.0032 0.0641 1.0000 Uiso R . . . . . .
H1081 H 0.0984 0.3281 0.2623 0.1413 1.0000 Uiso R . . . . . .
H1082 H 0.0917 0.2800 0.1990 0.1412 1.0000 Uiso R . . . . . .
H1111 H 0.4115 0.8406 0.1103 0.0951 1.0000 Uiso R . . . . . .
H1112 H 0.3534 0.7303 0.0881 0.0950 1.0000 Uiso R . . . . . .
H1142 H 0.6224 0.0260 0.2420 0.1573 1.0000 Uiso R . . . . . .
H1141 H 0.5361 0.0442 0.2787 0.1570 1.0000 Uiso R . . . . . .
H1271 H 0.3014 -0.0538 0.2435 0.1392 1.0000 Uiso R . . . . . .
H1272 H 0.2367 0.0108 0.2707 0.1389 1.0000 Uiso R . . . . . .
H1281 H 0.2562 -0.0789 0.3312 0.1830 1.0000 Uiso R . . . . . .
H1282 H 0.3737 -0.0532 0.3272 0.1831 1.0000 Uiso R . . . . . .
H1283 H 0.3277 0.0233 0.3579 0.1830 1.0000 Uiso R . . . . . .
H1291 H 0.3983 0.0675 0.1981 0.2229 1.0000 Uiso R . . . . . .
H1292 H 0.3160 0.1168 0.2182 0.2230 1.0000 Uiso R . . . . . .
H1302 H 0.4711 0.2208 0.1999 0.2489 1.0000 Uiso R . . . . . .
H1301 H 0.5238 0.2070 0.2526 0.2489 1.0000 Uiso R . . . . . .
H1303 H 0.4373 0.2538 0.2570 0.2489 1.0000 Uiso R . . . . . .
F1210 F 0.5194(16) -0.0712(10) 0.0546(6) 0.2024 0.417(11) Uani D U P . 1 . .
B1220 B 0.5670(11) 0.0028(10) 0.0985(7) 0.1323 0.417(11) Uani D U P . 1 . .
F1230 F 0.5087(13) -0.0003(12) 0.1407(6) 0.1365 0.417(11) Uani D U P . 1 . .
F1240 F 0.5793(13) 0.0858(10) 0.0841(9) 0.1339 0.417(11) Uani D U P . 1 . .
F1250 F 0.6599(11) -0.0032(16) 0.1148(10) 0.1578 0.417(11) Uani D U P . 1 . .
F1211 F 0.6291(13) -0.0303(9) 0.0823(5) 0.1585 0.583(11) Uani D U P . 2 . .
B1221 B 0.6067(9) 0.0238(8) 0.1286(5) 0.1165 0.583(11) Uani D U P . 2 . .
F1231 F 0.5367(8) -0.0325(7) 0.1522(4) 0.1105 0.583(11) Uani D U P . 2 . .
F1241 F 0.5739(10) 0.0923(7) 0.1148(6) 0.1340 0.583(11) Uani D U P . 2 . .
F1251 F 0.6936(8) 0.0658(9) 0.1652(5) 0.1785 0.583(11) Uani D U P . 2 . .
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_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Pd -0.9988 1.0072 19.3319 0.6987 15.5017 7.9893 5.2954 25.2052 0.6058 76.8986
5.2659 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S2 . Pd1 . C3 . 38.01(9) yes
S2 . Pd1 . S4 . 75.20(4) yes
C3 . Pd1 . S4 . 37.35(9) yes
S2 . Pd1 . P69 . 95.15(4) yes
C3 . Pd1 . P69 . 132.60(9) yes
S4 . Pd1 . P69 . 169.35(4) yes
S2 . Pd1 . P88 . 165.26(4) yes
C3 . Pd1 . P88 . 127.27(9) yes
S4 . Pd1 . P88 . 90.18(4) yes
P69 . Pd1 . P88 . 99.25(4) yes
Pd1 . S2 . C3 . 85.96(15) yes
S2 . C3 . Pd1 . 56.03(13) yes
S2 . C3 . S4 . 111.9(2) yes
Pd1 . C3 . S4 . 56.13(13) yes
S2 . C3 . N5 . 124.1(3) yes
Pd1 . C3 . N5 . 171.1(4) yes
S4 . C3 . N5 . 123.9(3) yes
C3 . S4 . Pd1 . 86.53(15) yes
C3 . N5 . C6 . 122.7(4) yes
C3 . N5 . C10 . 121.8(4) yes
C6 . N5 . C10 . 114.9(4) yes
N5 . C6 . C7 . 109.7(4) yes
N5 . C6 . H61 . 109.8 no
C7 . C6 . H61 . 108.0 no
N5 . C6 . H62 . 108.7 no
C7 . C6 . H62 . 109.4 no
H61 . C6 . H62 . 111.1 no
C6 . C7 . N8 . 109.0(4) yes
C6 . C7 . H71 . 110.4 no
N8 . C7 . H71 . 109.1 no
C6 . C7 . H72 . 108.8 no
N8 . C7 . H72 . 110.8 no
H71 . C7 . H72 . 108.8 no
C7 . N8 . C9 . 112.6(4) yes
C7 . N8 . C11 . 123.3(4) yes
C9 . N8 . C11 . 123.6(4) yes
N8 . C9 . C10 . 108.8(4) yes
N8 . C9 . H92 . 110.0 no
C10 . C9 . H92 . 108.9 no
N8 . C9 . H91 . 109.5 no
C10 . C9 . H91 . 108.7 no
H92 . C9 . H91 . 110.7 no
N5 . C10 . C9 . 110.6(4) yes
N5 . C10 . H101 . 109.8 no
C9 . C10 . H101 . 108.7 no
N5 . C10 . H102 . 108.2 no
C9 . C10 . H102 . 109.0 no
H101 . C10 . H102 . 110.5 no
N8 . C11 . S12 . 123.9(3) yes
N8 . C11 . S14 . 123.3(3) yes
S12 . C11 . S14 . 112.9(2) yes
C11 . S12 . Ru13 . 87.69(15) yes
S12 . Ru13 . S14 . 71.56(4) yes
S12 . Ru13 . P15 . 97.88(4) yes
S14 . Ru13 . P15 . 162.52(4) yes
S12 . Ru13 . P17 . 94.55(4) yes
S14 . Ru13 . P17 . 94.72(4) yes
P15 . Ru13 . P17 . 71.78(4) yes
S12 . Ru13 . P42 . 93.26(4) yes
S14 . Ru13 . P42 . 92.71(4) yes
P15 . Ru13 . P42 . 101.96(4) yes
P17 . Ru13 . P42 . 170.60(4) yes
S12 . Ru13 . P44 . 162.56(4) yes
S14 . Ru13 . P44 . 99.04(4) yes
P15 . Ru13 . P44 . 94.52(4) yes
P17 . Ru13 . P44 . 100.96(4) yes
P42 . Ru13 . P44 . 72.12(4) yes
Ru13 . S14 . C11 . 87.82(15) yes
Ru13 . P15 . C16 . 95.66(14) yes
Ru13 . P15 . P17 . 54.38(3) yes
Ru13 . P15 . C30 . 117.37(15) yes
C16 . P15 . C30 . 104.7(2) yes
P17 . P15 . C30 . 113.44(15) yes
Ru13 . P15 . C36 . 125.63(14) yes
C16 . P15 . C36 . 107.1(2) yes
P17 . P15 . C36 . 136.01(14) yes
C30 . P15 . C36 . 103.8(2) yes
P15 . C16 . P17 . 95.4(2) yes
P15 . C16 . H161 . 112.8 no
P17 . C16 . H161 . 111.4 no
P15 . C16 . H162 . 113.7 no
P17 . C16 . H162 . 113.3 no
H161 . C16 . H162 . 109.6 no
C16 . P17 . Ru13 . 95.31(14) yes
Ru13 . P17 . P15 . 53.84(3) yes
C16 . P17 . C18 . 107.7(2) yes
Ru13 . P17 . C18 . 120.66(15) yes
P15 . P17 . C18 . 133.29(15) yes
C16 . P17 . C24 . 107.8(2) yes
Ru13 . P17 . C24 . 123.24(15) yes
P15 . P17 . C24 . 120.58(14) yes
C18 . P17 . C24 . 100.78(19) yes
P17 . C18 . C19 . 121.5(4) yes
P17 . C18 . C23 . 118.0(3) yes
C19 . C18 . C23 . 120.5(4) yes
C18 . C19 . C20 . 118.9(5) yes
C18 . C19 . H191 . 121.0 no
C20 . C19 . H191 . 120.1 no
C19 . C20 . C21 . 120.7(5) yes
C19 . C20 . H201 . 119.2 no
C21 . C20 . H201 . 120.1 no
C20 . C21 . C22 . 121.1(5) yes
C20 . C21 . H211 . 119.3 no
C22 . C21 . H211 . 119.6 no
C21 . C22 . C23 . 119.4(5) yes
C21 . C22 . H221 . 120.9 no
C23 . C22 . H221 . 119.7 no
C22 . C23 . C18 . 119.4(5) yes
C22 . C23 . H231 . 120.3 no
C18 . C23 . H231 . 120.3 no
P17 . C24 . C25 . 117.3(4) yes
P17 . C24 . C29 . 123.9(4) yes
C25 . C24 . C29 . 118.8(4) yes
C24 . C25 . C26 . 120.6(5) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 119.5 no
C25 . C26 . C27 . 119.6(5) yes
C25 . C26 . H261 . 120.0 no
C27 . C26 . H261 . 120.4 no
C26 . C27 . C28 . 120.1(5) yes
C26 . C27 . H271 . 119.9 no
C28 . C27 . H271 . 120.0 no
C27 . C28 . C29 . 121.1(6) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 119.1 no
C28 . C29 . C24 . 119.8(5) yes
C28 . C29 . H291 . 119.6 no
C24 . C29 . H291 . 120.6 no
P15 . C30 . C31 . 122.0(4) yes
P15 . C30 . C35 . 119.0(3) yes
C31 . C30 . C35 . 119.0(4) yes
C30 . C31 . C32 . 119.7(5) yes
C30 . C31 . H311 . 120.3 no
C32 . C31 . H311 . 120.0 no
C31 . C32 . C33 . 120.6(5) yes
C31 . C32 . H321 . 119.2 no
C33 . C32 . H321 . 120.2 no
C32 . C33 . C34 . 120.2(4) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 119.8 no
C33 . C34 . C35 . 119.7(5) yes
C33 . C34 . H341 . 120.8 no
C35 . C34 . H341 . 119.5 no
C34 . C35 . C30 . 120.8(4) yes
C34 . C35 . H351 . 120.2 no
C30 . C35 . H351 . 119.0 no
P15 . C36 . C37 . 122.0(3) yes
P15 . C36 . C41 . 118.9(3) yes
C37 . C36 . C41 . 119.0(4) yes
C36 . C37 . C38 . 119.8(4) yes
C36 . C37 . H371 . 120.1 no
C38 . C37 . H371 . 120.1 no
C37 . C38 . C39 . 120.5(4) yes
C37 . C38 . H381 . 120.1 no
C39 . C38 . H381 . 119.4 no
C38 . C39 . C40 . 120.0(4) yes
C38 . C39 . H391 . 119.8 no
C40 . C39 . H391 . 120.1 no
C39 . C40 . C41 . 119.6(4) yes
C39 . C40 . H401 . 120.4 no
C41 . C40 . H401 . 120.0 no
C36 . C41 . C40 . 121.0(4) yes
C36 . C41 . H411 . 119.6 no
C40 . C41 . H411 . 119.4 no
Ru13 . P42 . C43 . 95.29(13) yes
Ru13 . P42 . P44 . 53.70(3) yes
Ru13 . P42 . C57 . 122.97(14) yes
C43 . P42 . C57 . 106.89(19) yes
P44 . P42 . C57 . 132.69(14) yes
Ru13 . P42 . C63 . 121.05(14) yes
C43 . P42 . C63 . 108.8(2) yes
P44 . P42 . C63 . 121.21(13) yes
C57 . P42 . C63 . 100.61(18) yes
P42 . C43 . P44 . 95.80(19) yes
P42 . C43 . H431 . 111.9 no
P44 . C43 . H431 . 111.8 no
P42 . C43 . H432 . 113.2 no
P44 . C43 . H432 . 114.2 no
H431 . C43 . H432 . 109.5 no
C43 . P44 . Ru13 . 95.56(13) yes
Ru13 . P44 . P42 . 54.18(3) yes
C43 . P44 . C45 . 107.09(19) yes
Ru13 . P44 . C45 . 124.93(14) yes
P42 . P44 . C45 . 134.20(13) yes
C43 . P44 . C51 . 105.2(2) yes
Ru13 . P44 . C51 . 120.34(14) yes
P42 . P44 . C51 . 117.37(15) yes
C45 . P44 . C51 . 101.38(19) yes
P44 . C45 . C46 . 123.9(3) yes
P44 . C45 . C50 . 118.0(3) yes
C46 . C45 . C50 . 118.2(4) yes
C45 . C46 . C47 . 119.7(4) yes
C45 . C46 . H461 . 119.2 no
C47 . C46 . H461 . 121.1 no
C46 . C47 . C48 . 121.1(4) yes
C46 . C47 . H471 . 119.7 no
C48 . C47 . H471 . 119.2 no
C47 . C48 . C49 . 120.0(4) yes
C47 . C48 . H481 . 119.7 no
C49 . C48 . H481 . 120.2 no
C48 . C49 . C50 . 119.3(4) yes
C48 . C49 . H491 . 120.4 no
C50 . C49 . H491 . 120.3 no
C45 . C50 . C49 . 121.7(4) yes
C45 . C50 . H501 . 118.8 no
C49 . C50 . H501 . 119.5 no
P44 . C51 . C52 . 118.3(3) yes
P44 . C51 . C56 . 122.8(4) yes
C52 . C51 . C56 . 118.8(4) yes
C51 . C52 . C53 . 120.5(4) yes
C51 . C52 . H521 . 120.8 no
C53 . C52 . H521 . 118.8 no
C52 . C53 . C54 . 119.9(5) yes
C52 . C53 . H531 . 119.7 no
C54 . C53 . H531 . 120.4 no
C53 . C54 . C55 . 120.2(5) yes
C53 . C54 . H541 . 119.5 no
C55 . C54 . H541 . 120.3 no
C54 . C55 . C56 . 120.4(5) yes
C54 . C55 . H551 . 119.9 no
C56 . C55 . H551 . 119.7 no
C51 . C56 . C55 . 120.1(5) yes
C51 . C56 . H561 . 120.2 no
C55 . C56 . H561 . 119.7 no
P42 . C57 . C58 . 120.0(3) yes
P42 . C57 . C62 . 120.6(3) yes
C58 . C57 . C62 . 119.4(4) yes
C57 . C58 . C59 . 120.6(4) yes
C57 . C58 . H581 . 119.7 no
C59 . C58 . H581 . 119.7 no
C58 . C59 . C60 . 119.6(4) yes
C58 . C59 . H591 . 120.2 no
C60 . C59 . H591 . 120.2 no
C59 . C60 . C61 . 120.4(4) yes
C59 . C60 . H601 . 119.5 no
C61 . C60 . H601 . 120.1 no
C60 . C61 . C62 . 119.9(5) yes
C60 . C61 . H611 . 119.9 no
C62 . C61 . H611 . 120.2 no
C61 . C62 . C57 . 120.0(4) yes
C61 . C62 . H621 . 119.6 no
C57 . C62 . H621 . 120.4 no
P42 . C63 . C64 . 117.3(4) yes
P42 . C63 . C68 . 123.6(4) yes
C64 . C63 . C68 . 119.1(4) yes
C63 . C64 . C65 . 120.9(5) yes
C63 . C64 . H641 . 119.7 no
C65 . C64 . H641 . 119.4 no
C64 . C65 . C66 . 119.1(5) yes
C64 . C65 . H651 . 120.3 no
C66 . C65 . H651 . 120.7 no
C65 . C66 . C67 . 121.3(5) yes
C65 . C66 . H661 . 119.3 no
C67 . C66 . H661 . 119.4 no
C66 . C67 . C68 . 119.9(5) yes
C66 . C67 . H671 . 120.3 no
C68 . C67 . H671 . 119.8 no
C63 . C68 . C67 . 119.7(5) yes
C63 . C68 . H681 . 120.3 no
C67 . C68 . H681 . 120.0 no
Pd1 . P69 . C70 . 109.19(15) yes
Pd1 . P69 . C76 . 111.68(13) yes
C70 . P69 . C76 . 105.76(19) yes
Pd1 . P69 . C82 . 117.23(14) yes
C70 . P69 . C82 . 110.0(2) yes
C76 . P69 . C82 . 102.3(2) yes
P69 . C70 . C71 . 123.9(4) yes
P69 . C70 . C75 . 116.7(3) yes
C71 . C70 . C75 . 119.3(4) yes
C70 . C71 . C72 . 119.2(5) yes
C70 . C71 . H711 . 119.9 no
C72 . C71 . H711 . 120.9 no
C71 . C72 . C73 . 121.5(5) yes
C71 . C72 . H721 . 118.7 no
C73 . C72 . H721 . 119.8 no
C72 . C73 . C74 . 119.7(5) yes
C72 . C73 . H731 . 120.2 no
C74 . C73 . H731 . 120.1 no
C73 . C74 . C75 . 119.7(5) yes
C73 . C74 . H741 . 119.6 no
C75 . C74 . H741 . 120.7 no
C70 . C75 . C74 . 120.6(5) yes
C70 . C75 . H751 . 119.0 no
C74 . C75 . H751 . 120.4 no
P69 . C76 . C77 . 119.0(3) yes
P69 . C76 . C81 . 121.9(4) yes
C77 . C76 . C81 . 119.1(4) yes
C76 . C77 . C78 . 120.9(5) yes
C76 . C77 . H771 . 120.2 no
C78 . C77 . H771 . 119.0 no
C77 . C78 . C79 . 119.3(5) yes
C77 . C78 . H781 . 120.3 no
C79 . C78 . H781 . 120.4 no
C78 . C79 . C80 . 120.0(5) yes
C78 . C79 . H791 . 119.7 no
C80 . C79 . H791 . 120.3 no
C79 . C80 . C81 . 120.6(5) yes
C79 . C80 . H801 . 120.0 no
C81 . C80 . H801 . 119.3 no
C76 . C81 . C80 . 120.1(5) yes
C76 . C81 . H811 . 119.7 no
C80 . C81 . H811 . 120.1 no
P69 . C82 . C83 . 120.7(3) yes
P69 . C82 . C87 . 120.9(3) yes
C83 . C82 . C87 . 118.2(4) yes
C82 . C83 . C84 . 120.8(4) yes
C82 . C83 . H831 . 119.2 no
C84 . C83 . H831 . 120.0 no
C83 . C84 . C85 . 120.3(5) yes
C83 . C84 . H841 . 119.9 no
C85 . C84 . H841 . 119.7 no
C84 . C85 . C86 . 119.5(5) yes
C84 . C85 . H851 . 119.5 no
C86 . C85 . H851 . 121.0 no
C85 . C86 . C87 . 120.6(4) yes
C85 . C86 . H861 . 120.0 no
C87 . C86 . H861 . 119.4 no
C82 . C87 . C86 . 120.5(4) yes
C82 . C87 . H871 . 119.3 no
C86 . C87 . H871 . 120.2 no
Pd1 . P88 . C89 . 110.32(15) yes
Pd1 . P88 . C95 . 123.90(14) yes
C89 . P88 . C95 . 103.9(2) yes
Pd1 . P88 . C101 . 105.51(15) yes
C89 . P88 . C101 . 106.6(2) yes
C95 . P88 . C101 . 105.5(2) yes
P88 . C89 . C90 . 120.7(3) yes
P88 . C89 . C94 . 119.9(4) yes
C90 . C89 . C94 . 119.4(4) yes
C89 . C90 . C91 . 120.4(4) yes
C89 . C90 . H901 . 120.1 no
C91 . C90 . H901 . 119.6 no
C90 . C91 . C92 . 119.7(5) yes
C90 . C91 . H911 . 119.9 no
C92 . C91 . H911 . 120.5 no
C91 . C92 . C93 . 120.5(5) yes
C91 . C92 . H921 . 120.3 no
C93 . C92 . H921 . 119.2 no
C92 . C93 . C94 . 120.0(4) yes
C92 . C93 . H931 . 119.7 no
C94 . C93 . H931 . 120.3 no
C89 . C94 . C93 . 120.0(5) yes
C89 . C94 . H941 . 120.1 no
C93 . C94 . H941 . 119.9 no
P88 . C95 . C96 . 117.7(4) yes
P88 . C95 . C100 . 122.2(4) yes
C96 . C95 . C100 . 120.1(4) yes
C95 . C96 . C97 . 119.8(5) yes
C95 . C96 . H961 . 120.6 no
C97 . C96 . H961 . 119.6 no
C96 . C97 . C98 . 119.8(6) yes
C96 . C97 . H971 . 119.7 no
C98 . C97 . H971 . 120.5 no
C97 . C98 . C99 . 120.5(5) yes
C97 . C98 . H981 . 119.8 no
C99 . C98 . H981 . 119.7 no
C98 . C99 . C100 . 120.1(5) yes
C98 . C99 . H991 . 120.0 no
C100 . C99 . H991 . 119.9 no
C99 . C100 . C95 . 119.7(5) yes
C99 . C100 . H1001 . 119.9 no
C95 . C100 . H1001 . 120.4 no
P88 . C101 . C102 . 121.2(4) yes
P88 . C101 . C106 . 119.6(4) yes
C102 . C101 . C106 . 119.1(5) yes
C101 . C102 . C103 . 118.4(5) yes
C101 . C102 . H1021 . 120.5 no
C103 . C102 . H1021 . 121.1 no
C102 . C103 . C104 . 121.3(5) yes
C102 . C103 . H1031 . 118.7 no
C104 . C103 . H1031 . 119.9 no
C103 . C104 . C105 . 120.3(5) yes
C103 . C104 . H1041 . 119.1 no
C105 . C104 . H1041 . 120.6 no
C104 . C105 . C106 . 119.7(5) yes
C104 . C105 . H1051 . 120.3 no
C106 . C105 . H1051 . 119.9 no
C101 . C106 . C105 . 121.1(5) yes
C101 . C106 . H1061 . 119.7 no
C105 . C106 . H1061 . 119.2 no
Cl107 . C108 . Cl109 . 114.8(5) yes
Cl107 . C108 . H1081 . 107.9 no
Cl109 . C108 . H1081 . 107.9 no
Cl107 . C108 . H1082 . 108.2 no
Cl109 . C108 . H1082 . 108.1 no
H1081 . C108 . H1082 . 109.9 no
Cl110 . C111 . Cl112 . 112.9(4) yes
Cl110 . C111 . H1111 . 108.4 no
Cl112 . C111 . H1111 . 108.2 no
Cl110 . C111 . H1112 . 108.1 no
Cl112 . C111 . H1112 . 108.3 no
H1111 . C111 . H1112 . 111.0 no
Cl113 . C114 . Cl115 . 111.8(6) yes
Cl113 . C114 . H1142 . 108.9 no
Cl115 . C114 . H1142 . 107.9 no
Cl113 . C114 . H1141 . 110.3 no
Cl115 . C114 . H1141 . 107.6 no
H1142 . C114 . H1141 . 110.3 no
F116 . B117 . F118 . 107.6(6) yes
F116 . B117 . F119 . 105.1(5) yes
F118 . B117 . F119 . 112.3(7) yes
F116 . B117 . F120 . 110.9(7) yes
F118 . B117 . F120 . 111.8(5) yes
F119 . B117 . F120 . 109.0(7) yes
C127 . O126 . C129 . 114.9(9) yes
O126 . C127 . C128 . 108.3(9) yes
O126 . C127 . H1271 . 110.5 no
C128 . C127 . H1271 . 109.8 no
O126 . C127 . H1272 . 108.0 no
C128 . C127 . H1272 . 111.0 no
H1271 . C127 . H1272 . 109.3 no
C127 . C128 . H1281 . 110.0 no
C127 . C128 . H1282 . 109.0 no
H1281 . C128 . H1282 . 110.2 no
C127 . C128 . H1283 . 109.5 no
H1281 . C128 . H1283 . 108.8 no
H1282 . C128 . H1283 . 109.3 no
O126 . C129 . C130 . 111.4(9) yes
O126 . C129 . H1291 . 109.8 no
C130 . C129 . H1291 . 108.1 no
O126 . C129 . H1292 . 109.1 no
C130 . C129 . H1292 . 108.6 no
H1291 . C129 . H1292 . 109.7 no
C129 . C130 . H1302 . 109.8 no
C129 . C130 . H1301 . 108.7 no
H1302 . C130 . H1301 . 110.3 no
C129 . C130 . H1303 . 108.1 no
H1302 . C130 . H1303 . 109.5 no
H1301 . C130 . H1303 . 110.4 no
F1210 . B1220 . F1230 . 108.9(8) yes
F1210 . B1220 . F1240 . 110.1(9) yes
F1230 . B1220 . F1240 . 109.0(8) yes
F1210 . B1220 . F1250 . 109.5(8) yes
F1230 . B1220 . F1250 . 109.9(9) yes
F1240 . B1220 . F1250 . 109.3(8) yes
F1211 . B1221 . F1231 . 109.1(8) yes
F1211 . B1221 . F1241 . 109.6(8) yes
F1231 . B1221 . F1241 . 112.1(8) yes
F1211 . B1221 . F1251 . 108.5(8) yes
F1231 . B1221 . F1251 . 108.8(8) yes
F1241 . B1221 . F1251 . 108.6(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 . S2 . 2.3469(11) yes
Pd1 . C3 . 2.823(4) yes
Pd1 . S4 . 2.3480(11) yes
Pd1 . P69 . 2.2953(11) yes
Pd1 . P88 . 2.3179(11) yes
S2 . C3 . 1.743(4) yes
C3 . S4 . 1.716(4) yes
C3 . N5 . 1.313(6) yes
N5 . C6 . 1.471(6) yes
N5 . C10 . 1.491(6) yes
C6 . C7 . 1.521(7) yes
C6 . H61 . 0.979 no
C6 . H62 . 0.968 no
C7 . N8 . 1.462(6) yes
C7 . H71 . 0.987 no
C7 . H72 . 0.985 no
N8 . C9 . 1.466(6) yes
N8 . C11 . 1.324(6) yes
C9 . C10 . 1.483(8) yes
C9 . H92 . 0.973 no
C9 . H91 . 0.979 no
C10 . H101 . 0.974 no
C10 . H102 . 0.964 no
C11 . S12 . 1.710(4) yes
C11 . S14 . 1.712(4) yes
S12 . Ru13 . 2.4406(10) yes
Ru13 . S14 . 2.4358(11) yes
Ru13 . P15 . 2.3279(11) yes
Ru13 . P17 . 2.3437(11) yes
Ru13 . P42 . 2.3401(11) yes
Ru13 . P44 . 2.3260(11) yes
P15 . C16 . 1.855(4) yes
P15 . P17 . 2.7387(14) yes
P15 . C30 . 1.828(4) yes
P15 . C36 . 1.828(4) yes
C16 . P17 . 1.848(5) yes
C16 . H161 . 0.968 no
C16 . H162 . 0.959 no
P17 . C18 . 1.819(4) yes
P17 . C24 . 1.834(4) yes
C18 . C19 . 1.389(7) yes
C18 . C23 . 1.395(7) yes
C19 . C20 . 1.406(7) yes
C19 . H191 . 0.937 no
C20 . C21 . 1.352(8) yes
C20 . H201 . 0.940 no
C21 . C22 . 1.388(8) yes
C21 . H211 . 0.932 no
C22 . C23 . 1.401(6) yes
C22 . H221 . 0.939 no
C23 . H231 . 0.936 no
C24 . C25 . 1.390(7) yes
C24 . C29 . 1.379(7) yes
C25 . C26 . 1.396(7) yes
C25 . H251 . 0.939 no
C26 . C27 . 1.373(8) yes
C26 . H261 . 0.931 no
C27 . C28 . 1.356(9) yes
C27 . H271 . 0.927 no
C28 . C29 . 1.395(8) yes
C28 . H281 . 0.935 no
C29 . H291 . 0.930 no
C30 . C31 . 1.404(6) yes
C30 . C35 . 1.392(7) yes
C31 . C32 . 1.399(6) yes
C31 . H311 . 0.947 no
C32 . C33 . 1.378(8) yes
C32 . H321 . 0.937 no
C33 . C34 . 1.390(7) yes
C33 . H331 . 0.938 no
C34 . C35 . 1.394(6) yes
C34 . H341 . 0.933 no
C35 . H351 . 0.939 no
C36 . C37 . 1.390(6) yes
C36 . C41 . 1.395(6) yes
C37 . C38 . 1.395(6) yes
C37 . H371 . 0.930 no
C38 . C39 . 1.386(7) yes
C38 . H381 . 0.933 no
C39 . C40 . 1.381(7) yes
C39 . H391 . 0.942 no
C40 . C41 . 1.388(6) yes
C40 . H401 . 0.936 no
C41 . H411 . 0.943 no
P42 . C43 . 1.847(4) yes
P42 . P44 . 2.7467(14) yes
P42 . C57 . 1.814(4) yes
P42 . C63 . 1.824(5) yes
C43 . P44 . 1.855(4) yes
C43 . H431 . 0.962 no
C43 . H432 . 0.956 no
P44 . C45 . 1.826(4) yes
P44 . C51 . 1.843(4) yes
C45 . C46 . 1.393(6) yes
C45 . C50 . 1.396(6) yes
C46 . C47 . 1.394(7) yes
C46 . H461 . 0.928 no
C47 . C48 . 1.364(7) yes
C47 . H471 . 0.933 no
C48 . C49 . 1.387(7) yes
C48 . H481 . 0.935 no
C49 . C50 . 1.377(7) yes
C49 . H491 . 0.932 no
C50 . H501 . 0.922 no
C51 . C52 . 1.392(6) yes
C51 . C56 . 1.394(6) yes
C52 . C53 . 1.386(7) yes
C52 . H521 . 0.927 no
C53 . C54 . 1.380(8) yes
C53 . H531 . 0.951 no
C54 . C55 . 1.370(8) yes
C54 . H541 . 0.933 no
C55 . C56 . 1.387(7) yes
C55 . H551 . 0.928 no
C56 . H561 . 0.935 no
C57 . C58 . 1.390(6) yes
C57 . C62 . 1.393(6) yes
C58 . C59 . 1.390(6) yes
C58 . H581 . 0.941 no
C59 . C60 . 1.391(7) yes
C59 . H591 . 0.931 no
C60 . C61 . 1.379(7) yes
C60 . H601 . 0.935 no
C61 . C62 . 1.398(6) yes
C61 . H611 . 0.938 no
C62 . H621 . 0.933 no
C63 . C64 . 1.379(6) yes
C63 . C68 . 1.391(7) yes
C64 . C65 . 1.379(7) yes
C64 . H641 . 0.932 no
C65 . C66 . 1.362(8) yes
C65 . H651 . 0.930 no
C66 . C67 . 1.369(9) yes
C66 . H661 . 0.936 no
C67 . C68 . 1.378(8) yes
C67 . H671 . 0.929 no
C68 . H681 . 0.935 no
P69 . C70 . 1.813(4) yes
P69 . C76 . 1.833(4) yes
P69 . C82 . 1.806(5) yes
C70 . C71 . 1.397(6) yes
C70 . C75 . 1.394(7) yes
C71 . C72 . 1.391(7) yes
C71 . H711 . 0.928 no
C72 . C73 . 1.365(8) yes
C72 . H721 . 0.928 no
C73 . C74 . 1.395(8) yes
C73 . H731 . 0.932 no
C74 . C75 . 1.387(7) yes
C74 . H741 . 0.930 no
C75 . H751 . 0.933 no
C76 . C77 . 1.386(7) yes
C76 . C81 . 1.392(6) yes
C77 . C78 . 1.377(7) yes
C77 . H771 . 0.926 no
C78 . C79 . 1.405(8) yes
C78 . H781 . 0.934 no
C79 . C80 . 1.363(8) yes
C79 . H791 . 0.928 no
C80 . C81 . 1.382(7) yes
C80 . H801 . 0.928 no
C81 . H811 . 0.933 no
C82 . C83 . 1.410(6) yes
C82 . C87 . 1.394(6) yes
C83 . C84 . 1.362(7) yes
C83 . H831 . 0.921 no
C84 . C85 . 1.393(7) yes
C84 . H841 . 0.925 no
C85 . C86 . 1.380(8) yes
C85 . H851 . 0.931 no
C86 . C87 . 1.377(7) yes
C86 . H861 . 0.926 no
C87 . H871 . 0.928 no
P88 . C89 . 1.814(5) yes
P88 . C95 . 1.831(5) yes
P88 . C101 . 1.830(5) yes
C89 . C90 . 1.380(6) yes
C89 . C94 . 1.401(6) yes
C90 . C91 . 1.390(7) yes
C90 . H901 . 0.937 no
C91 . C92 . 1.378(7) yes
C91 . H911 . 0.928 no
C92 . C93 . 1.381(7) yes
C92 . H921 . 0.933 no
C93 . C94 . 1.379(7) yes
C93 . H931 . 0.935 no
C94 . H941 . 0.939 no
C95 . C96 . 1.380(7) yes
C95 . C100 . 1.387(7) yes
C96 . C97 . 1.393(7) yes
C96 . H961 . 0.932 no
C97 . C98 . 1.383(9) yes
C97 . H971 . 0.934 no
C98 . C99 . 1.370(9) yes
C98 . H981 . 0.932 no
C99 . C100 . 1.390(7) yes
C99 . H991 . 0.931 no
C100 . H1001 . 0.942 no
C101 . C102 . 1.409(7) yes
C101 . C106 . 1.391(7) yes
C102 . C103 . 1.390(8) yes
C102 . H1021 . 0.930 no
C103 . C104 . 1.367(9) yes
C103 . H1031 . 0.927 no
C104 . C105 . 1.377(8) yes
C104 . H1041 . 0.936 no
C105 . C106 . 1.369(8) yes
C105 . H1051 . 0.920 no
C106 . H1061 . 0.935 no
Cl107 . C108 . 1.683(10) yes
C108 . Cl109 . 1.720(11) yes
C108 . H1081 . 0.971 no
C108 . H1082 . 0.969 no
Cl110 . C111 . 1.736(7) yes
C111 . Cl112 . 1.717(8) yes
C111 . H1111 . 0.973 no
C111 . H1112 . 0.979 no
Cl113 . C114 . 1.721(12) yes
C114 . Cl115 . 1.750(10) yes
C114 . H1142 . 0.973 no
C114 . H1141 . 0.980 no
F116 . B117 . 1.415(9) yes
B117 . F118 . 1.353(8) yes
B117 . F119 . 1.336(9) yes
B117 . F120 . 1.344(8) yes
O126 . C127 . 1.452(11) yes
O126 . C129 . 1.382(11) yes
C127 . C128 . 1.509(15) yes
C127 . H1271 . 0.972 no
C127 . H1272 . 0.989 no
C128 . H1281 . 0.968 no
C128 . H1282 . 0.966 no
C128 . H1283 . 0.965 no
C129 . C130 . 1.532(18) yes
C129 . H1291 . 0.972 no
C129 . H1292 . 0.978 no
C130 . H1302 . 0.956 no
C130 . H1301 . 0.960 no
C130 . H1303 . 0.954 no
F1210 . B1220 . 1.373(9) yes
B1220 . F1230 . 1.373(9) yes
B1220 . F1240 . 1.372(9) yes
B1220 . F1250 . 1.376(9) yes
F1211 . B1221 . 1.380(8) yes
B1221 . F1231 . 1.364(8) yes
B1221 . F1241 . 1.368(8) yes
B1221 . F1251 . 1.381(9) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C31 . H311 . C41 . 133 0.95 2.59 3.312(8) yes
C41 . H411 . C57 . 164 0.94 2.55 3.463(8) yes
C50 . H501 . C18 . 165 0.92 2.55 3.445(8) yes
C61 . H611 . O126 2_666 156 0.94 2.51 3.392(8) yes
C100 . H1001 . C106 . 135 0.94 2.51 3.249(8) yes
C114 . H1141 . O126 . 175 0.98 2.37 3.350(8) yes
