#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/63/4076305.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_4076305
loop_
_publ_author_name
'Kuninobu, Yoichiro'
'Matsuo, Yutaka'
'Toganoh, Motoki'
'Sawamura, Masaya'
'Nakamura, Eiichi'
_publ_contact_author             'Nakamura, E.'
_publ_section_title
;
 Nickel, Palladium, and Platinum Complexes of η5-Cyclopentadienide
 C60R5Ligands. Kinetic and Thermodynamic Stabilization Effects of the
 C60Ph5Ligand
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3259
_journal_paper_doi               10.1021/om0499153
_journal_volume                  23
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C95.50 H30 Pd1 S5'
_chemical_formula_structural     'C95.50 H30 PD1 S5'
_chemical_formula_sum            'C95.5 H30 Pd S5'
_chemical_formula_weight         1443.9
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-12-27T21:54:56-00:00
_cell_angle_alpha                103.033(3)
_cell_angle_beta                 95.960(2)
_cell_angle_gamma                117.024(2)
_cell_formula_units_Z            2
_cell_length_a                   13.585(7)
_cell_length_b                   13.591(5)
_cell_length_c                   19.257(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2997(2)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10232
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.6
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.8
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0097(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     925
_refine_ls_number_reflns         10232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1136P)²+4.9648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                9162
_reflns_number_total             10232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0499153si20040202_081646.cif
_cod_data_source_block           8a
_cod_original_cell_volume        2997.3(17)
_cod_original_formula_sum        'C95.50 H30 Pd S5'
_cod_database_code               4076305
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd Pd 0.95936(3) 0.15154(2) 0.685257(15) 0.03580(14) Uani 1 1 d .
C1 C 0.9016(3) 0.2634(3) 0.76662(19) 0.0287(7) Uani 1 1 d .
C2 C 1.0077(3) 0.3403(3) 0.75327(19) 0.0282(7) Uani 1 1 d .
C3 C 0.9888(3) 0.3313(3) 0.67803(19) 0.0300(7) Uani 1 1 d .
C4 C 0.8703(3) 0.2492(3) 0.64443(18) 0.0285(7) Uani 1 1 d .
C5 C 0.8168(3) 0.2112(3) 0.70000(19) 0.0296(7) Uani 1 1 d .
C6 C 0.8748(3) 0.2755(3) 0.84165(19) 0.0312(7) Uani 1 1 d .
C7 C 1.1065(3) 0.4417(3) 0.81202(19) 0.0309(7) Uani 1 1 d .
C8 C 1.0653(3) 0.4224(3) 0.64626(19) 0.0310(7) Uani 1 1 d .
C9 C 0.8069(3) 0.2450(3) 0.57307(19) 0.0312(7) Uani 1 1 d .
C10 C 0.6908(3) 0.1554(3) 0.69410(19) 0.0321(8) Uani 1 1 d .
C11 C 0.6768(3) 0.2176(3) 0.7677(2) 0.0336(8) Uani 1 1 d .
C12 C 0.7587(3) 0.2705(3) 0.8327(2) 0.0325(8) Uani 1 1 d .
C13 C 0.9533(3) 0.4035(3) 0.88770(19) 0.0322(8) Uani 1 1 d .
C14 C 1.0550(3) 0.4770(3) 0.87448(19) 0.0324(8) Uani 1 1 d .
C15 C 1.1440(3) 0.5456(3) 0.7828(2) 0.0326(8) Uani 1 1 d .
C16 C 1.1256(3) 0.5383(3) 0.70949(19) 0.0315(7) Uani 1 1 d .
C17 C 0.9857(3) 0.4455(3) 0.59699(19) 0.0325(8) Uani 1 1 d .
C18 C 0.8723(3) 0.3675(3) 0.56493(19) 0.0317(8) Uani 1 1 d .
C19 C 0.6964(3) 0.2435(3) 0.58826(19) 0.0326(8) Uani 1 1 d .
C20 C 0.6448(3) 0.2033(3) 0.6411(2) 0.0322(8) Uani 1 1 d .
C21 C 0.6023(3) 0.2621(3) 0.7529(2) 0.0349(8) Uani 1 1 d .
C22 C 0.7674(3) 0.3695(3) 0.8848(2) 0.0356(8) Uani 1 1 d .
C23 C 0.8862(3) 0.4510(3) 0.91841(19) 0.0340(8) Uani 1 1 d .
C24 C 1.0924(3) 0.5990(3) 0.8920(2) 0.0351(8) Uani 1 1 d .
C25 C 1.1471(3) 0.6420(3) 0.8359(2) 0.0343(8) Uani 1 1 d .
C26 C 1.1097(3) 0.6246(3) 0.6875(2) 0.0348(8) Uani 1 1 d .
C27 C 1.0235(3) 0.5681(3) 0.6183(2) 0.0348(8) Uani 1 1 d .
C28 C 0.7946(3) 0.4110(3) 0.5536(2) 0.0350(8) Uani 1 1 d .
C29 C 0.6872(3) 0.3339(3) 0.5674(2) 0.0350(8) Uani 1 1 d .
C30 C 0.5827(3) 0.2533(3) 0.6755(2) 0.0360(8) Uani 1 1 d .
C31 C 0.6058(3) 0.3551(4) 0.8046(2) 0.0391(9) Uani 1 1 d .
C32 C 0.6914(3) 0.4104(4) 0.8729(2) 0.0396(9) Uani 1 1 d .
C33 C 0.9252(4) 0.5702(4) 0.9389(2) 0.0389(9) Uani 1 1 d .
C34 C 1.0313(3) 0.6466(4) 0.9252(2) 0.0383(9) Uani 1 1 d .
C35 C 1.1374(3) 0.7289(3) 0.8152(2) 0.0373(8) Uani 1 1 d .
C36 C 1.1179(3) 0.7204(3) 0.7386(2) 0.0381(8) Uani 1 1 d .
C37 C 0.9499(3) 0.6101(3) 0.6043(2) 0.0373(8) Uani 1 1 d .
C38 C 0.8317(3) 0.5289(4) 0.5704(2) 0.0375(8) Uani 1 1 d .
C39 C 0.6219(3) 0.3795(4) 0.5979(2) 0.0392(9) Uani 1 1 d .
C40 C 0.5678(3) 0.3378(4) 0.6534(2) 0.0377(8) Uani 1 1 d .
C41 C 0.5938(3) 0.4441(4) 0.7818(2) 0.0408(9) Uani 1 1 d .
C42 C 0.7318(4) 0.5340(4) 0.8925(2) 0.0411(9) Uani 1 1 d .
C43 C 0.8459(4) 0.6127(4) 0.9249(2) 0.0402(9) Uani 1 1 d .
C44 C 1.0192(4) 0.7364(3) 0.9029(2) 0.0399(9) Uani 1 1 d .
C45 C 1.0717(4) 0.7768(3) 0.8488(2) 0.0416(9) Uani 1 1 d .
C46 C 1.0400(4) 0.7627(3) 0.7241(2) 0.0407(9) Uani 1 1 d .
C47 C 0.9573(4) 0.7091(4) 0.6581(2) 0.0405(9) Uani 1 1 d .
C48 C 0.7650(4) 0.5763(4) 0.6034(2) 0.0410(9) Uani 1 1 d .
C49 C 0.6625(4) 0.5039(4) 0.6170(2) 0.0404(9) Uani 1 1 d .
C50 C 0.5750(4) 0.4363(4) 0.7081(2) 0.0422(9) Uani 1 1 d .
C51 C 0.6715(4) 0.5552(4) 0.8365(2) 0.0430(9) Uani 1 1 d .
C52 C 0.9049(4) 0.7146(4) 0.9026(2) 0.0416(9) Uani 1 1 d .
C53 C 1.0111(4) 0.7982(3) 0.7923(2) 0.0417(9) Uani 1 1 d .
C54 C 0.8430(4) 0.6877(4) 0.6578(2) 0.0413(9) Uani 1 1 d .
C55 C 0.6332(4) 0.5384(4) 0.6852(2) 0.0429(9) Uani 1 1 d .
C56 C 0.7275(4) 0.6537(4) 0.8143(2) 0.0448(10) Uani 1 1 d .
C57 C 0.8466(4) 0.7359(4) 0.8486(2) 0.0450(10) Uani 1 1 d .
C58 C 0.9007(4) 0.7778(4) 0.7922(2) 0.0435(9) Uani 1 1 d .
C59 C 0.8148(4) 0.7216(4) 0.7235(2) 0.0441(9) Uani 1 1 d .
C60 C 0.7077(4) 0.6449(4) 0.7374(3) 0.0441(10) Uani 1 1 d .
C61 C 0.8827(3) 0.1883(3) 0.8778(2) 0.0346(8) Uani 1 1 d .
C62 C 0.9846(4) 0.1884(4) 0.8938(2) 0.0447(10) Uani 1 1 d .
H62 H 1.0511 0.2457 0.8851 0.054 Uiso 1 1 calc R
C63 C 0.9905(5) 0.1062(5) 0.9223(3) 0.0542(12) Uani 1 1 d .
H63 H 1.061 0.1074 0.9327 0.065 Uiso 1 1 calc R
C64 C 0.8953(5) 0.0222(4) 0.9357(3) 0.0609(14) Uani 1 1 d .
H64 H 0.8991 -0.0357 0.9539 0.073 Uiso 1 1 calc R
C65 C 0.7954(5) 0.0239(6) 0.9224(4) 0.086(2) Uani 1 1 d .
H65 H 0.7298 -0.0323 0.9326 0.104 Uiso 1 1 calc R
C66 C 0.7881(4) 0.1070(5) 0.8940(3) 0.0683(16) Uani 1 1 d .
H66 H 0.7182 0.1076 0.8857 0.082 Uiso 1 1 calc R
C67 C 1.2059(3) 0.4227(3) 0.8379(2) 0.0333(8) Uani 1 1 d .
C68 C 1.2422(3) 0.3641(4) 0.7874(2) 0.0381(8) Uani 1 1 d .
H68 H 1.2045 0.3343 0.7369 0.046 Uiso 1 1 calc R
C69 C 1.3332(4) 0.3487(4) 0.8101(2) 0.0460(10) Uani 1 1 d .
H69 H 1.3571 0.3084 0.775 0.055 Uiso 1 1 calc R
C70 C 1.3891(4) 0.3915(5) 0.8830(3) 0.0535(12) Uani 1 1 d .
H70 H 1.4505 0.3798 0.8985 0.064 Uiso 1 1 calc R
C71 C 1.3548(4) 0.4517(5) 0.9335(2) 0.0570(13) Uani 1 1 d .
H71 H 1.3942 0.4833 0.9837 0.068 Uiso 1 1 calc R
C72 C 1.2634(4) 0.4663(4) 0.9113(2) 0.0446(10) Uani 1 1 d .
H72 H 1.2396 0.5064 0.9467 0.054 Uiso 1 1 calc R
C73 C 1.1476(3) 0.3956(3) 0.60758(19) 0.0323(8) Uani 1 1 d .
C74 C 1.1068(4) 0.2937(4) 0.5507(2) 0.0444(10) Uani 1 1 d .
H74 H 1.0272 0.2413 0.5348 0.053 Uiso 1 1 calc R
C75 C 1.1804(4) 0.2673(4) 0.5168(3) 0.0518(11) Uani 1 1 d .
H75 H 1.151 0.1971 0.4777 0.062 Uiso 1 1 calc R
C76 C 1.2961(4) 0.3420(4) 0.5391(2) 0.0473(10) Uani 1 1 d .
H76 H 1.3467 0.3229 0.5165 0.057 Uiso 1 1 calc R
C77 C 1.3373(4) 0.4443(4) 0.5945(3) 0.0481(10) Uani 1 1 d .
H77 H 1.4168 0.497 0.6097 0.058 Uiso 1 1 calc R
C78 C 1.2640(3) 0.4714(4) 0.6284(2) 0.0422(9) Uani 1 1 d .
H78 H 1.2937 0.5428 0.6664 0.051 Uiso 1 1 calc R
C79 C 0.7808(3) 0.1433(3) 0.5059(2) 0.0335(8) Uani 1 1 d .
C80 C 0.7253(4) 0.0314(4) 0.5091(2) 0.0444(10) Uani 1 1 d .
H80 H 0.7072 0.0188 0.5538 0.053 Uiso 1 1 calc R
C81 C 0.6950(4) -0.0640(4) 0.4483(3) 0.0499(11) Uani 1 1 d .
H81 H 0.6567 -0.1405 0.4517 0.06 Uiso 1 1 calc R
C82 C 0.7213(4) -0.0460(4) 0.3834(3) 0.0525(11) Uani 1 1 d .
H82 H 0.7008 -0.1102 0.3417 0.063 Uiso 1 1 calc R
C83 C 0.7772(5) 0.0649(5) 0.3792(3) 0.0638(15) Uani 1 1 d .
H83 H 0.7958 0.0771 0.3345 0.077 Uiso 1 1 calc R
C84 C 0.8070(4) 0.1605(4) 0.4402(2) 0.0476(10) Uani 1 1 d .
H84 H 0.845 0.237 0.4367 0.057 Uiso 1 1 calc R
C85 C 0.6257(3) 0.0228(3) 0.6753(2) 0.0362(8) Uani 1 1 d .
C86 C 0.6760(4) -0.0335(4) 0.7029(3) 0.0596(13) Uani 1 1 d .
H86 H 0.7507 0.0103 0.7337 0.072 Uiso 1 1 calc R
C87 C 0.6178(5) -0.1539(5) 0.6857(5) 0.091(2) Uani 1 1 d .
H87 H 0.6528 -0.1919 0.7049 0.109 Uiso 1 1 calc R
C88 C 0.5097(5) -0.2180(4) 0.6412(4) 0.0769(18) Uani 1 1 d .
H88 H 0.4707 -0.3002 0.6289 0.092 Uiso 1 1 calc R
C89 C 0.4581(4) -0.1629(4) 0.6145(3) 0.0594(13) Uani 1 1 d .
H89 H 0.383 -0.2071 0.5843 0.071 Uiso 1 1 calc R
C90 C 0.5158(4) -0.0425(4) 0.6316(2) 0.0457(10) Uani 1 1 d .
H90 H 0.4796 -0.0048 0.6132 0.055 Uiso 1 1 calc R
C91 C 0.9973(7) 0.0472(6) 0.6041(4) 0.0791(19) Uani 1 1 d .
H91A H 0.948 0.014 0.5539 0.095 Uiso 1 1 calc R
H91B H 1.0787 0.0742 0.6053 0.095 Uiso 1 1 calc R
C92 C 0.9534(7) -0.0081(5) 0.6557(3) 0.0775(18) Uani 1 1 d .
H92 H 0.8797 -0.0827 0.6413 0.093 Uiso 1 1 calc R
C93 C 1.0141(7) 0.0459(6) 0.7266(4) 0.083(2) Uani 1 1 d .
H93A H 1.0966 0.0721 0.7358 0.099 Uiso 1 1 calc R
H93B H 0.9776 0.0135 0.7641 0.099 Uiso 1 1 calc R
C101 C 0.5324(12) 0.7123(11) 0.8938(8) 0.076(4) Uani 0.5 1 d P
C102 C 0.5 0 0 0.195(9) Uiso 1 2 d S
S1 S 0.4676(2) 0.6804(3) 0.82245(15) 0.1194(8) Uani 1 1 d .
S2 S 0.6145(8) 0.7477(5) 0.9718(3) 0.121(2) Uani 0.5 1 d P
S3 S 0.6002(7) 0.1272(6) 0.0126(4) 0.279(3) Uiso 1 1 d .
S4 S 0.7054(3) 0.9339(3) 1.1607(2) 0.1574(14) Uani 1 1 d .
S5 S 0.5565(3) 1.0729(6) 1.1980(2) 0.256(3) Uani 1 1 d .
C103 C 0.6265(11) 0.9884(11) 1.1797(7) 0.078(4) Uani 0.5 1 d P
S6 S 0.6827(10) 0.7841(11) 1.0056(7) 0.190(4) Uani 0.5 1 d P
C104 C 0.698(2) 0.864(2) 1.0829(12) 0.318(14) 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C92 Pd C91 38.8(2) .
C92 Pd C93 37.5(2) .
C91 Pd C93 66.6(3) .
C92 Pd C3 158.6(2) .
C91 Pd C3 119.8(2) .
C93 Pd C3 151.4(2) .
C92 Pd C2 160.9(2) .
C91 Pd C2 146.3(2) .
C93 Pd C2 123.5(2) .
C3 Pd C2 35.17(12) .
C92 Pd C4 140.3(2) .
C91 Pd C4 117.2(2) .
C93 Pd C4 170.5(3) .
C3 Pd C4 35.80(12) .
C2 Pd C4 58.73(12) .
C92 Pd C1 142.5(2) .
C91 Pd C1 174.4(2) .
C93 Pd C1 117.6(2) .
C3 Pd C1 58.58(12) .
C2 Pd C1 35.44(12) .
C4 Pd C1 57.95(12) .
C92 Pd C5 134.0(2) .
C91 Pd C5 140.1(2) .
C93 Pd C5 137.1(2) .
C3 Pd C5 58.07(12) .
C2 Pd C5 57.90(12) .
C4 Pd C5 34.36(12) .
C1 Pd C5 34.31(12) .
C5 C1 C2 108.2(3) .
C5 C1 C6 123.2(3) .
C2 C1 C6 123.9(3) .
C5 C1 Pd 75.1(2) .
C2 C1 Pd 71.11(19) .
C6 C1 Pd 139.3(3) .
C3 C2 C1 107.8(3) .
C3 C2 C7 124.3(3) .
C1 C2 C7 124.3(3) .
C3 C2 Pd 71.8(2) .
C1 C2 Pd 73.4(2) .
C7 C2 Pd 137.3(3) .
C2 C3 C4 107.9(3) .
C2 C3 C8 124.1(3) .
C4 C3 C8 124.4(3) .
C2 C3 Pd 73.0(2) .
C4 C3 Pd 73.3(2) .
C8 C3 Pd 136.6(3) .
C5 C4 C3 108.0(3) .
C5 C4 C9 123.6(3) .
C3 C4 C9 123.8(3) .
C5 C4 Pd 75.6(2) .
C3 C4 Pd 70.9(2) .
C9 C4 Pd 138.6(2) .
C4 C5 C1 108.0(3) .
C4 C5 C10 124.7(3) .
C1 C5 C10 125.1(3) .
C4 C5 Pd 70.0(2) .
C1 C5 Pd 70.6(2) .
C10 C5 Pd 138.2(3) .
C1 C6 C12 106.9(3) .
C1 C6 C13 106.4(3) .
C12 C6 C13 100.4(3) .
C1 C6 C61 113.7(3) .
C12 C6 C61 114.3(3) .
C13 C6 C61 113.9(3) .
C2 C7 C15 106.3(3) .
C2 C7 C67 115.9(3) .
C15 C7 C67 112.6(3) .
C2 C7 C14 106.1(3) .
C15 C7 C14 100.8(3) .
C67 C7 C14 113.8(3) .
C3 C8 C73 116.0(3) .
C3 C8 C16 106.1(3) .
C73 C8 C16 113.4(3) .
C3 C8 C17 106.0(3) .
C73 C8 C17 113.7(3) .
C16 C8 C17 100.1(3) .
C4 C9 C79 115.4(3) .
C4 C9 C18 106.2(3) .
C79 C9 C18 115.9(3) .
C4 C9 C19 106.1(3) .
C79 C9 C19 111.4(3) .
C18 C9 C19 100.3(3) .
C5 C10 C85 116.6(3) .
C5 C10 C20 105.9(3) .
C85 C10 C20 114.4(3) .
C5 C10 C11 105.6(3) .
C85 C10 C11 112.6(3) .
C20 C10 C11 100.1(3) .
C12 C11 C21 119.9(4) .
C12 C11 C10 123.9(3) .
C21 C11 C10 109.6(3) .
C11 C12 C22 119.2(4) .
C11 C12 C6 124.4(3) .
C22 C12 C6 109.9(3) .
C14 C13 C23 118.9(4) .
C14 C13 C6 124.7(3) .
C23 C13 C6 109.5(3) .
C13 C14 C24 119.8(3) .
C13 C14 C7 124.6(3) .
C24 C14 C7 109.4(3) .
C16 C15 C25 118.8(4) .
C16 C15 C7 124.9(3) .
C25 C15 C7 109.9(3) .
C15 C16 C26 119.8(3) .
C15 C16 C8 123.7(3) .
C26 C16 C8 110.3(3) .
C18 C17 C27 119.1(4) .
C18 C17 C8 124.6(3) .
C27 C17 C8 109.6(3) .
C17 C18 C28 119.1(4) .
C17 C18 C9 124.8(3) .
C28 C18 C9 109.5(3) .
C20 C19 C29 120.0(4) .
C20 C19 C9 124.5(3) .
C29 C19 C9 109.6(3) .
C19 C20 C30 119.5(4) .
C19 C20 C10 124.1(3) .
C30 C20 C10 109.8(3) .
C31 C21 C11 121.7(4) .
C31 C21 C30 119.6(4) .
C11 C21 C30 108.8(3) .
C32 C22 C12 121.6(4) .
C32 C22 C23 119.8(4) .
C12 C22 C23 108.6(3) .
C33 C23 C13 121.2(4) .
C33 C23 C22 120.2(4) .
C13 C23 C22 108.8(3) .
C34 C24 C14 121.7(4) .
C34 C24 C25 119.6(4) .
C14 C24 C25 108.9(3) .
C35 C25 C15 121.5(4) .
C35 C25 C24 120.3(4) .
C15 C25 C24 108.0(3) .
C36 C26 C16 121.7(4) .
C36 C26 C27 119.8(4) .
C16 C26 C27 108.5(3) .
C37 C27 C17 121.8(4) .
C37 C27 C26 119.6(4) .
C17 C27 C26 108.6(3) .
C38 C28 C18 121.9(4) .
C38 C28 C29 120.0(4) .
C18 C28 C29 108.4(3) .
C39 C29 C19 121.1(4) .
C39 C29 C28 119.6(4) .
C19 C29 C28 109.2(3) .
C40 C30 C20 121.5(4) .
C40 C30 C21 119.8(4) .
C20 C30 C21 108.9(3) .
C21 C31 C41 120.5(4) .
C21 C31 C32 118.3(4) .
C41 C31 C32 108.2(4) .
C22 C32 C31 119.1(4) .
C22 C32 C42 120.3(4) .
C31 C32 C42 107.8(4) .
C23 C33 C34 119.6(4) .
C23 C33 C43 119.9(4) .
C34 C33 C43 107.8(4) .
C24 C34 C33 118.6(4) .
C24 C34 C44 120.4(4) .
C33 C34 C44 108.3(4) .
C25 C35 C36 119.3(4) .
C25 C35 C45 120.0(4) .
C36 C35 C45 108.1(4) .
C26 C36 C35 118.8(4) .
C26 C36 C46 120.3(4) .
C35 C36 C46 108.3(4) .
C27 C37 C38 119.0(4) .
C27 C37 C47 120.6(4) .
C38 C37 C47 108.3(4) .
C28 C38 C37 118.9(4) .
C28 C38 C48 120.2(4) .
C37 C38 C48 108.0(4) .
C29 C39 C40 119.1(4) .
C29 C39 C49 120.1(4) .
C40 C39 C49 108.3(4) .
C30 C40 C39 118.8(4) .
C30 C40 C50 120.1(4) .
C39 C40 C50 108.0(4) .
C50 C41 C31 120.3(4) .
C50 C41 C51 120.0(4) .
C31 C41 C51 108.2(4) .
C43 C42 C51 119.7(4) .
C43 C42 C32 120.2(4) .
C51 C42 C32 108.3(4) .
C42 C43 C52 120.6(4) .
C42 C43 C33 119.7(4) .
C52 C43 C33 107.5(4) .
C45 C44 C52 120.3(4) .
C45 C44 C34 119.5(4) .
C52 C44 C34 107.8(4) .
C44 C45 C35 120.1(4) .
C44 C45 C53 119.8(4) .
C35 C45 C53 108.0(4) .
C47 C46 C36 120.1(4) .
C47 C46 C53 119.8(4) .
C36 C46 C53 108.2(4) .
C46 C47 C54 120.1(4) .
C46 C47 C37 119.5(4) .
C54 C47 C37 107.9(4) .
C49 C48 C38 120.4(4) .
C49 C48 C54 119.6(4) .
C38 C48 C54 108.1(4) .
C48 C49 C55 120.5(4) .
C48 C49 C39 119.6(4) .
C55 C49 C39 107.7(4) .
C41 C50 C55 120.4(4) .
C41 C50 C40 119.7(4) .
C55 C50 C40 107.9(4) .
C56 C51 C42 120.5(4) .
C56 C51 C41 119.6(4) .
C42 C51 C41 107.6(4) .
C57 C52 C43 120.0(4) .
C57 C52 C44 120.0(4) .
C43 C52 C44 108.6(4) .
C58 C53 C46 120.3(4) .
C58 C53 C45 119.8(4) .
C46 C53 C45 107.4(4) .
C59 C54 C47 120.2(4) .
C59 C54 C48 120.2(4) .
C47 C54 C48 107.9(4) .
C60 C55 C50 119.8(4) .
C60 C55 C49 120.1(4) .
C50 C55 C49 108.1(4) .
C51 C56 C60 120.1(4) .
C51 C56 C57 119.6(4) .
C60 C56 C57 108.5(4) .
C52 C57 C56 119.7(4) .
C52 C57 C58 119.9(4) .
C56 C57 C58 107.6(4) .
C53 C58 C57 120.1(4) .
C53 C58 C59 119.7(4) .
C57 C58 C59 108.1(4) .
C54 C59 C60 119.9(4) .
C54 C59 C58 119.8(4) .
C60 C59 C58 107.9(4) .
C55 C60 C56 120.1(4) .
C55 C60 C59 119.8(4) .
C56 C60 C59 107.9(4) .
C66 C61 C62 118.5(4) .
C66 C61 C6 120.9(4) .
C62 C61 C6 120.6(4) .
C63 C62 C61 120.7(4) .
C62 C63 C64 120.9(5) .
C65 C64 C63 118.7(5) .
C64 C65 C66 121.2(5) .
C61 C66 C65 119.9(5) .
C72 C67 C68 118.5(4) .
C72 C67 C7 121.3(3) .
C68 C67 C7 120.1(3) .
C69 C68 C67 120.5(4) .
C70 C69 C68 120.5(4) .
C69 C70 C71 119.3(4) .
C70 C71 C72 120.4(4) .
C71 C72 C67 120.7(4) .
C74 C73 C78 118.1(4) .
C74 C73 C8 120.4(3) .
C78 C73 C8 121.5(3) .
C75 C74 C73 120.8(4) .
C76 C75 C74 120.5(4) .
C77 C76 C75 119.1(4) .
C76 C77 C78 120.6(4) .
C77 C78 C73 120.8(4) .
C80 C79 C84 118.6(4) .
C80 C79 C9 119.7(3) .
C84 C79 C9 121.7(4) .
C79 C80 C81 121.7(4) .
C82 C81 C80 119.3(5) .
C83 C82 C81 119.9(4) .
C82 C83 C84 120.6(4) .
C79 C84 C83 119.9(4) .
C86 C85 C90 119.0(4) .
C86 C85 C10 120.0(4) .
C90 C85 C10 121.1(4) .
C85 C86 C87 120.4(5) .
C88 C87 C86 120.2(5) .
C87 C88 C89 119.9(5) .
C88 C89 C90 120.1(5) .
C85 C90 C89 120.4(4) .
C92 C91 Pd 68.3(3) .
C93 C92 C91 116.9(7) .
C93 C92 Pd 74.1(3) .
C91 C92 Pd 72.8(3) .
C92 C93 Pd 68.4(3) .
S1 C101 S2 175.2(10) .
S3 C102 S3 180.0(10) 2_655
S6 S2 C101 155.5(13) .
S6 S2 C104 38.6(13) .
C101 S2 C104 149.6(10) .
C104 S4 C103 125.1(12) .
S4 C103 S5 169.5(9) .
S2 S6 C104 119.9(18) .
S4 C104 S6 175(2) .
S4 C104 S2 155.8(19) .
S6 C104 S2 21.5(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd C92 2.076(5) .
Pd C91 2.134(5) .
Pd C93 2.148(5) .
Pd C3 2.330(4) .
Pd C2 2.346(3) .
Pd C4 2.362(3) .
Pd C1 2.376(3) .
Pd C5 2.434(4) .
C1 C5 1.420(5) .
C1 C2 1.437(5) .
C1 C6 1.518(5) .
C2 C3 1.412(5) .
C2 C7 1.510(5) .
C3 C4 1.442(5) .
C3 C8 1.514(5) .
C4 C5 1.418(5) .
C4 C9 1.519(5) .
C5 C10 1.503(5) .
C6 C12 1.537(5) .
C6 C13 1.540(5) .
C6 C61 1.541(5) .
C7 C15 1.528(5) .
C7 C67 1.541(5) .
C7 C14 1.545(5) .
C8 C73 1.535(5) .
C8 C16 1.546(5) .
C8 C17 1.549(5) .
C9 C79 1.536(5) .
C9 C18 1.546(5) .
C9 C19 1.551(5) .
C10 C85 1.533(5) .
C10 C20 1.547(5) .
C10 C11 1.556(5) .
C11 C12 1.378(5) .
C11 C21 1.431(5) .
C12 C22 1.433(5) .
C13 C14 1.381(5) .
C13 C23 1.440(5) .
C14 C24 1.438(5) .
C15 C16 1.380(5) .
C15 C25 1.449(5) .
C16 C26 1.427(6) .
C17 C18 1.378(5) .
C17 C27 1.442(6) .
C18 C28 1.444(5) .
C19 C20 1.370(5) .
C19 C29 1.427(5) .
C20 C30 1.430(5) .
C21 C31 1.400(6) .
C21 C30 1.454(5) .
C22 C32 1.399(6) .
C22 C23 1.444(5) .
C23 C33 1.397(6) .
C24 C34 1.388(6) .
C24 C25 1.454(5) .
C25 C35 1.385(6) .
C26 C36 1.395(6) .
C26 C27 1.460(5) .
C27 C37 1.390(6) .
C28 C38 1.388(6) .
C28 C29 1.454(5) .
C29 C39 1.400(6) .
C30 C40 1.398(6) .
C31 C41 1.443(6) .
C31 C32 1.446(6) .
C32 C42 1.449(6) .
C33 C34 1.438(6) .
C33 C43 1.464(6) .
C34 C44 1.451(6) .
C35 C36 1.439(6) .
C35 C45 1.447(6) .
C36 C46 1.446(6) .
C37 C38 1.437(6) .
C37 C47 1.456(6) .
C38 C48 1.451(6) .
C39 C40 1.435(6) .
C39 C49 1.459(6) .
C40 C50 1.461(6) .
C41 C50 1.388(6) .
C41 C51 1.452(6) .
C42 C43 1.388(6) .
C42 C51 1.445(6) .
C43 C52 1.440(6) .
C44 C45 1.398(6) .
C44 C52 1.442(6) .
C45 C53 1.457(6) .
C46 C47 1.396(6) .
C46 C53 1.450(6) .
C47 C54 1.444(6) .
C48 C49 1.386(6) .
C48 C54 1.453(6) .
C49 C55 1.451(6) .
C50 C55 1.447(6) .
C51 C56 1.398(7) .
C52 C57 1.402(6) .
C53 C58 1.396(6) .
C54 C59 1.399(6) .
C55 C60 1.390(6) .
C56 C60 1.445(6) .
C56 C57 1.450(7) .
C57 C58 1.451(6) .
C58 C59 1.453(6) .
C59 C60 1.450(6) .
C61 C66 1.385(6) .
C61 C62 1.385(6) .
C62 C63 1.380(6) .
C63 C64 1.380(8) .
C64 C65 1.367(9) .
C65 C66 1.397(8) .
C67 C72 1.390(5) .
C67 C68 1.390(5) .
C68 C69 1.388(6) .
C69 C70 1.378(6) .
C70 C71 1.383(7) .
C71 C72 1.384(6) .
C73 C74 1.384(6) .
C73 C78 1.387(6) .
C74 C75 1.383(6) .
C75 C76 1.378(7) .
C76 C77 1.373(7) .
C77 C78 1.383(6) .
C79 C80 1.377(6) .
C79 C84 1.390(6) .
C80 C81 1.397(6) .
C81 C82 1.379(7) .
C82 C83 1.372(7) .
C83 C84 1.403(6) .
C85 C86 1.385(6) .
C85 C90 1.387(6) .
C86 C87 1.393(7) .
C87 C88 1.374(8) .
C88 C89 1.376(8) .
C89 C90 1.392(6) .
C91 C92 1.401(9) .
C92 C93 1.359(9) .
C101 S1 1.409(15) .
C101 S2 1.604(17) .
C102 S3 1.582(8) 2_655
C102 S3 1.582(8) .
S2 S6 0.916(11) .
S2 C104 2.17(2) .
S4 C104 1.55(3) .
S4 C103 1.585(16) .
S5 C103 1.797(17) .
S6 C104 1.56(3) .
