#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/35/4303577.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_4303577
loop_
_publ_author_name
'Kuppuswamy Arumugam'
'Mohamed C. Shaw'
'P. Chandrasekaran'
'Dino Villagrán'
'Thomas G. Gray'
'Joel T. Mague'
'James P. Donahue'
_publ_contact_author             'James P. Donahue'
_publ_contact_author_address
;
   James P. Donahue
   Department of Chemistry
   Tulane University
   Percival Stern Hall, Room 2015
   6400 Freret Street
   New Orleans, Louisiana 70118-5698
;
_publ_contact_author_email       donahue@tulane.edu
_publ_section_title
;
Synthesis, Structures, and Properties of 1,2,4,5-Benzenetetrathiolate
Linked Group 10 Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10591
_journal_page_last               10607
_journal_paper_doi               10.1021/ic901257s
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C60.5 H103 Cl2.5 Ni P4 Pd S4'
_chemical_formula_weight         1336.28
_chemical_name_systematic
;
 ?
;
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.735(1)
_cell_angle_beta                 82.764(1)
_cell_angle_gamma                85.975(1)
_cell_formula_units_Z            4
_cell_length_a                   12.054(1)
_cell_length_b                   25.100(2)
_cell_length_c                   25.131(2)
_cell_measurement_reflns_used    9464
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.336
_cell_measurement_theta_min      2.403
_cell_volume                     7523.7(11)
_computing_cell_refinement       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2006)'
_computing_molecular_graphics    'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_publication_material  'Bruker APEX2 (Bruker-AXS, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX I CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            130525
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.9231
_exptl_absorpt_correction_T_min  0.7341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             2826
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.650
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1341
_refine_ls_number_reflns         35925
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1012P)²+11.3125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1912
_reflns_number_gt                26724
_reflns_number_total             35925
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic901257s_si_001_12.cif
_cod_data_source_block           jpd177
_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 
;
_cod_original_formula_sum        'C60.50 H103 Cl2.50 Ni P4 Pd S4'
_cod_database_code               4303577
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.47301(3) 0.277770(16) 0.037270(13) 0.02933(13) Uani 0.570(3) 1 d P A 1
Ni1 Ni 0.56796(3) 0.258839(14) 0.366978(14) 0.02284(12) Uani 0.570(3) 1 d P A 1
Pd1A Pd 0.56796(3) 0.258839(14) 0.366978(14) 0.02284(12) Uani 0.430(3) 1 d P A
2
Ni1A Ni 0.47301(3) 0.277770(16) 0.037270(13) 0.02933(13) Uani 0.430(3) 1 d P A
2
S1 S 0.62246(9) 0.28586(5) 0.08151(4) 0.0362(2) Uani 1 1 d . . .
S2 S 0.35574(9) 0.28948(5) 0.11409(4) 0.0341(2) Uani 1 1 d . . .
S3 S 0.41836(8) 0.27594(4) 0.32475(4) 0.0277(2) Uani 1 1 d . . .
S4 S 0.68136(8) 0.27647(4) 0.29332(4) 0.0317(2) Uani 1 1 d . . .
P1 P 0.58651(10) 0.25811(5) -0.03828(4) 0.0368(3) Uani 1 1 d . . .
P2 P 0.32896(10) 0.26772(5) -0.00897(4) 0.0351(2) Uani 1 1 d . . .
P3 P 0.45711(8) 0.24605(4) 0.44258(4) 0.02279(19) Uani 1 1 d . . .
P4 P 0.71152(9) 0.23087(4) 0.40944(4) 0.0273(2) Uani 1 1 d . . .
C1 C 0.6660(4) 0.1944(2) -0.03287(17) 0.0426(11) Uani 1 1 d . A .
H1 H 0.7249 0.2001 -0.0093 0.051 Uiso 1 1 calc R . .
C2 C 0.5961(5) 0.1511(2) -0.0063(2) 0.0552(14) Uani 1 1 d . . .
H2A H 0.5407 0.1416 -0.0299 0.066 Uiso 1 1 calc R A .
H2B H 0.5549 0.1641 0.0280 0.066 Uiso 1 1 calc R . .
C3 C 0.6752(7) 0.1009(2) 0.0041(3) 0.078(2) Uani 1 1 d . A .
H3A H 0.7286 0.1104 0.0286 0.093 Uiso 1 1 calc R . .
H3B H 0.6299 0.0726 0.0217 0.093 Uiso 1 1 calc R . .
C4 C 0.7394(6) 0.0800(2) -0.0473(2) 0.0597(15) Uani 1 1 d . . .
H4A H 0.6867 0.0663 -0.0700 0.072 Uiso 1 1 calc R A .
H4B H 0.7927 0.0501 -0.0391 0.072 Uiso 1 1 calc R . .
C5 C 0.8034(5) 0.1236(2) -0.0776(2) 0.0576(14) Uani 1 1 d . A .
H5A H 0.8387 0.1098 -0.1128 0.069 Uiso 1 1 calc R . .
H5B H 0.8639 0.1334 -0.0572 0.069 Uiso 1 1 calc R . .
C6 C 0.7275(4) 0.1733(2) -0.0865(2) 0.0469(12) Uani 1 1 d . . .
H6A H 0.6718 0.1646 -0.1102 0.056 Uiso 1 1 calc R A .
H6B H 0.7730 0.2014 -0.1045 0.056 Uiso 1 1 calc R . .
C7 C 0.6904(4) 0.3053(2) -0.06670(19) 0.0441(11) Uani 1 1 d . A .
H7 H 0.7058 0.2989 -0.1062 0.053 Uiso 1 1 calc R . .
C8 C 0.8009(4) 0.2981(2) -0.0442(2) 0.0478(12) Uani 1 1 d . . .
H8A H 0.8350 0.2617 -0.0521 0.057 Uiso 1 1 calc R A .
H8B H 0.7880 0.3021 -0.0048 0.057 Uiso 1 1 calc R . .
C9 C 0.8813(5) 0.3391(2) -0.0685(3) 0.0598(15) Uani 1 1 d . A .
H9A H 0.8984 0.3337 -0.1077 0.072 Uiso 1 1 calc R . .
H9B H 0.9524 0.3344 -0.0526 0.072 Uiso 1 1 calc R . .
C10 C 0.8270(5) 0.3957(2) -0.0574(2) 0.0594(15) Uani 1 1 d . . .
H10A H 0.8115 0.4010 -0.0182 0.071 Uiso 1 1 calc R A .
H10B H 0.8797 0.4223 -0.0725 0.071 Uiso 1 1 calc R . .
C11 C 0.7213(5) 0.4041(2) -0.0816(2) 0.0538(13) Uani 1 1 d . A .
H11A H 0.7371 0.4007 -0.1210 0.065 Uiso 1 1 calc R . .
H11B H 0.6872 0.4405 -0.0736 0.065 Uiso 1 1 calc R . .
C12 C 0.6393(5) 0.3628(2) -0.0591(2) 0.0467(12) Uani 1 1 d . . .
H12A H 0.5710 0.3673 -0.0773 0.056 Uiso 1 1 calc R A .
H12B H 0.6170 0.3692 -0.0204 0.056 Uiso 1 1 calc R . .
C13 C 0.5004(4) 0.2536(2) -0.09314(16) 0.0433(11) Uani 1 1 d . A .
H13A H 0.4938 0.2889 -0.1113 0.052 Uiso 1 1 calc R . .
H13B H 0.5382 0.2276 -0.1198 0.052 Uiso 1 1 calc R . .
C14 C 0.3834(4) 0.2363(2) -0.07336(16) 0.0420(11) Uani 1 1 d . A .
H14A H 0.3862 0.1969 -0.0689 0.050 Uiso 1 1 calc R . .
H14B H 0.3323 0.2465 -0.1003 0.050 Uiso 1 1 calc R . .
C15 C 0.2471(4) 0.3283(2) -0.02743(17) 0.0420(11) Uani 1 1 d . A .
H15 H 0.1907 0.3170 -0.0502 0.050 Uiso 1 1 calc R . .
C16 C 0.1825(5) 0.3562(2) 0.02138(19) 0.0487(12) Uani 1 1 d . . .
H16A H 0.2359 0.3660 0.0458 0.058 Uiso 1 1 calc R A .
H16B H 0.1315 0.3311 0.0410 0.058 Uiso 1 1 calc R . .
C17 C 0.1141(5) 0.4063(2) 0.0057(2) 0.0580(15) Uani 1 1 d . A .
H17A H 0.0547 0.3961 -0.0151 0.070 Uiso 1 1 calc R . .
H17B H 0.0774 0.4244 0.0386 0.070 Uiso 1 1 calc R . .
C18 C 0.1871(5) 0.4445(2) -0.0273(2) 0.0550(14) Uani 1 1 d . . .
H18A H 0.1404 0.4758 -0.0383 0.066 Uiso 1 1 calc R A .
H18B H 0.2428 0.4572 -0.0057 0.066 Uiso 1 1 calc R . .
C19 C 0.2462(6) 0.4167(3) -0.0761(2) 0.0643(17) Uani 1 1 d . A .
H19A H 0.2940 0.4418 -0.0977 0.077 Uiso 1 1 calc R . .
H19B H 0.1902 0.4054 -0.0984 0.077 Uiso 1 1 calc R . .
C20 C 0.3192(5) 0.3675(2) -0.0607(2) 0.0554(14) Uani 1 1 d . . .
H20A H 0.3570 0.3499 -0.0936 0.066 Uiso 1 1 calc R A .
H20B H 0.3776 0.3788 -0.0398 0.066 Uiso 1 1 calc R . .
C21 C 0.2235(4) 0.2240(2) 0.02273(17) 0.0395(10) Uani 1 1 d . A .
H21 H 0.1880 0.2419 0.0564 0.047 Uiso 1 1 calc R . .
C22 C 0.2781(4) 0.1703(2) 0.0396(2) 0.0447(11) Uani 1 1 d . . .
H22A H 0.3175 0.1520 0.0074 0.054 Uiso 1 1 calc R A .
H22B H 0.3344 0.1767 0.0638 0.054 Uiso 1 1 calc R . .
C23 C 0.1915(5) 0.1343(2) 0.0681(2) 0.0538(13) Uani 1 1 d . A .
H23A H 0.2290 0.0990 0.0755 0.065 Uiso 1 1 calc R . .
H23B H 0.1600 0.1502 0.1030 0.065 Uiso 1 1 calc R . .
C24 C 0.0964(5) 0.1267(3) 0.0349(3) 0.0611(15) Uani 1 1 d . . .
H24A H 0.1261 0.1066 0.0021 0.073 Uiso 1 1 calc R A .
H24B H 0.0393 0.1056 0.0559 0.073 Uiso 1 1 calc R . .
C25 C 0.0422(5) 0.1806(3) 0.0192(2) 0.0585(15) Uani 1 1 d . A .
H25A H -0.0170 0.1748 -0.0036 0.070 Uiso 1 1 calc R . .
H25B H 0.0065 0.1992 0.0519 0.070 Uiso 1 1 calc R . .
C26 C 0.1281(4) 0.2154(2) -0.0111(2) 0.0504(13) Uani 1 1 d . . .
H26A H 0.0910 0.2503 -0.0198 0.060 Uiso 1 1 calc R A .
H26B H 0.1597 0.1981 -0.0452 0.060 Uiso 1 1 calc R . .
C27 C 0.5640(3) 0.28922(16) 0.14914(15) 0.0275(8) Uani 1 1 d . A .
C28 C 0.4467(3) 0.29040(14) 0.16323(15) 0.0250(7) Uani 1 1 d . A .
C29 C 0.4045(3) 0.28974(14) 0.21751(15) 0.0244(7) Uani 1 1 d . . .
H29 H 0.3256 0.2928 0.2275 0.029 Uiso 1 1 calc R A .
C30 C 0.4749(3) 0.28475(14) 0.25743(14) 0.0236(7) Uani 1 1 d . A .
C31 C 0.5906(3) 0.28403(15) 0.24353(15) 0.0269(8) Uani 1 1 d . A .
C32 C 0.6336(3) 0.28824(16) 0.18899(16) 0.0297(8) Uani 1 1 d . . .
H32 H 0.7119 0.2905 0.1793 0.036 Uiso 1 1 calc R A .
C33 C 0.3962(3) 0.30711(15) 0.47768(15) 0.0271(8) Uani 1 1 d . A .
H33 H 0.3561 0.2963 0.5131 0.033 Uiso 1 1 calc R . .
C34 C 0.4890(4) 0.34266(17) 0.4880(2) 0.0388(10) Uani 1 1 d . . .
H34A H 0.5411 0.3226 0.5098 0.047 Uiso 1 1 calc R A .
H34B H 0.5320 0.3523 0.4534 0.047 Uiso 1 1 calc R . .
C35 C 0.4414(5) 0.39358(19) 0.5172(2) 0.0479(12) Uani 1 1 d . A .
H35A H 0.4071 0.3841 0.5538 0.057 Uiso 1 1 calc R . .
H35B H 0.5032 0.4167 0.5208 0.057 Uiso 1 1 calc R . .
C36 C 0.3550(4) 0.42412(17) 0.48842(19) 0.0415(11) Uani 1 1 d . . .
H36A H 0.3916 0.4385 0.4541 0.050 Uiso 1 1 calc R A .
H36B H 0.3215 0.4547 0.5105 0.050 Uiso 1 1 calc R . .
C37 C 0.2637(4) 0.38951(17) 0.47724(18) 0.0361(9) Uani 1 1 d . A .
H37A H 0.2113 0.4103 0.4561 0.043 Uiso 1 1 calc R . .
H37B H 0.2209 0.3789 0.5116 0.043 Uiso 1 1 calc R . .
C38 C 0.3114(4) 0.33915(17) 0.44631(17) 0.0328(9) Uani 1 1 d . . .
H38A H 0.3488 0.3495 0.4106 0.039 Uiso 1 1 calc R A .
H38B H 0.2496 0.3167 0.4409 0.039 Uiso 1 1 calc R . .
C39 C 0.3384(3) 0.20515(15) 0.43728(15) 0.0271(8) Uani 1 1 d . A .
H39 H 0.2870 0.2259 0.4149 0.033 Uiso 1 1 calc R . .
C40 C 0.2694(4) 0.19233(17) 0.49091(16) 0.0331(9) Uani 1 1 d . . .
H40A H 0.3184 0.1727 0.5145 0.040 Uiso 1 1 calc R A .
H40B H 0.2397 0.2261 0.5088 0.040 Uiso 1 1 calc R . .
C41 C 0.1717(4) 0.15867(19) 0.48306(19) 0.0403(10) Uani 1 1 d . A .
H41A H 0.1311 0.1499 0.5185 0.048 Uiso 1 1 calc R . .
H41B H 0.1188 0.1798 0.4625 0.048 Uiso 1 1 calc R . .
C42 C 0.2104(5) 0.1077(2) 0.4539(2) 0.0544(14) Uani 1 1 d . . .
H42A H 0.1446 0.0885 0.4474 0.065 Uiso 1 1 calc R A .
H42B H 0.2561 0.0844 0.4763 0.065 Uiso 1 1 calc R . .
C43 C 0.2795(5) 0.1197(2) 0.4008(2) 0.0550(14) Uani 1 1 d . A .
H43A H 0.2308 0.1395 0.3771 0.066 Uiso 1 1 calc R . .
H43B H 0.3078 0.0857 0.3832 0.066 Uiso 1 1 calc R . .
C44 C 0.3786(4) 0.15263(17) 0.40745(18) 0.0378(10) Uani 1 1 d . . .
H44A H 0.4185 0.1611 0.3717 0.045 Uiso 1 1 calc R A .
H44B H 0.4317 0.1315 0.4279 0.045 Uiso 1 1 calc R . .
C45 C 0.5384(3) 0.21130(16) 0.49185(15) 0.0294(8) Uani 1 1 d . A .
H45A H 0.5072 0.2229 0.5284 0.035 Uiso 1 1 calc R . .
H45B H 0.5317 0.1723 0.4898 0.035 Uiso 1 1 calc R . .
C46 C 0.6639(4) 0.22322(17) 0.48136(16) 0.0318(9) Uani 1 1 d . A .
H46A H 0.7097 0.1937 0.4964 0.038 Uiso 1 1 calc R . .
H46B H 0.6753 0.2564 0.5000 0.038 Uiso 1 1 calc R . .
C47 C 0.8302(4) 0.27352(17) 0.40638(19) 0.0371(10) Uani 1 1 d . A .
H47 H 0.8660 0.2737 0.3683 0.045 Uiso 1 1 calc R . .
C48 C 0.7901(4) 0.33186(17) 0.42017(19) 0.0371(10) Uani 1 1 d . . .
H48A H 0.7324 0.3446 0.3972 0.045 Uiso 1 1 calc R A .
H48B H 0.7557 0.3338 0.4581 0.045 Uiso 1 1 calc R . .
C49 C 0.8886(4) 0.3677(2) 0.4114(3) 0.0550(14) Uani 1 1 d . A .
H49A H 0.9196 0.3678 0.3730 0.066 Uiso 1 1 calc R . .
H49B H 0.8622 0.4048 0.4215 0.066 Uiso 1 1 calc R . .
C50 C 0.9791(5) 0.3479(2) 0.4448(3) 0.0674(18) Uani 1 1 d . . .
H50A H 0.9500 0.3512 0.4833 0.081 Uiso 1 1 calc R A .
H50B H 1.0435 0.3705 0.4374 0.081 Uiso 1 1 calc R . .
C51 C 1.0186(5) 0.2901(2) 0.4329(3) 0.0640(17) Uani 1 1 d . A .
H51A H 1.0739 0.2778 0.4572 0.077 Uiso 1 1 calc R . .
H51B H 1.0562 0.2875 0.3956 0.077 Uiso 1 1 calc R . .
C52 C 0.9205(5) 0.2538(2) 0.4401(3) 0.0584(15) Uani 1 1 d . . .
H52A H 0.9481 0.2170 0.4296 0.070 Uiso 1 1 calc R A .
H52B H 0.8885 0.2530 0.4784 0.070 Uiso 1 1 calc R . .
C53 C 0.7773(4) 0.16403(17) 0.38998(19) 0.0381(10) Uani 1 1 d . A .
H53 H 0.8250 0.1519 0.4183 0.046 Uiso 1 1 calc R . .
C54 C 0.6880(4) 0.12391(19) 0.3895(2) 0.0460(12) Uani 1 1 d . . .
H54A H 0.6368 0.1356 0.3630 0.055 Uiso 1 1 calc R A .
H54B H 0.6433 0.1224 0.4253 0.055 Uiso 1 1 calc R . .
C55 C 0.7429(5) 0.0679(2) 0.3749(3) 0.0630(16) Uani 1 1 d . A .
H55A H 0.7873 0.0548 0.4037 0.076 Uiso 1 1 calc R . .
H55B H 0.6835 0.0430 0.3727 0.076 Uiso 1 1 calc R . .
C56 C 0.8168(6) 0.0681(3) 0.3233(3) 0.075(2) Uani 1 1 d . . .
H56A H 0.7712 0.0775 0.2939 0.090 Uiso 1 1 calc R A .
H56B H 0.8529 0.0318 0.3165 0.090 Uiso 1 1 calc R . .
C57 C 0.9066(6) 0.1076(2) 0.3234(3) 0.076(2) Uani 1 1 d . A .
H57A H 0.9521 0.1081 0.2878 0.091 Uiso 1 1 calc R . .
H57B H 0.9569 0.0961 0.3504 0.091 Uiso 1 1 calc R . .
C58 C 0.8538(5) 0.1642(2) 0.3367(2) 0.0589(16) Uani 1 1 d . . .
H58A H 0.9138 0.1888 0.3388 0.071 Uiso 1 1 calc R A .
H58B H 0.8099 0.1773 0.3077 0.071 Uiso 1 1 calc R . .
Pd2 Pd 0.27906(3) 0.541977(13) 0.242196(13) 0.02408(11) Uani 0.611(3) 1 d P B 1
Ni2 Ni 0.32986(4) 0.878959(16) 0.244896(16) 0.03273(15) Uani 0.611(3) 1 d P B 1
Pd2A Pd 0.32986(4) 0.878959(16) 0.244896(16) 0.03273(15) Uani 0.389(3) 1 d P B
2
Ni2A Ni 0.27906(3) 0.541977(13) 0.242196(13) 0.02408(11) Uani 0.389(3) 1 d P B
2
S5 S 0.42078(9) 0.59502(4) 0.22084(4) 0.0329(2) Uani 1 1 d . . .
S6 S 0.15359(9) 0.61247(4) 0.24039(5) 0.0348(2) Uani 1 1 d . . .
S7 S 0.45215(10) 0.81065(5) 0.22346(4) 0.0375(2) Uani 1 1 d . . .
S8 S 0.18721(10) 0.82836(4) 0.24204(5) 0.0362(2) Uani 1 1 d . . .
P5 P 0.40117(9) 0.47036(4) 0.24383(4) 0.0267(2) Uani 1 1 d . . .
P6 P 0.14408(9) 0.48631(4) 0.26557(5) 0.0309(2) Uani 1 1 d . . .
P7 P 0.46940(14) 0.93051(6) 0.24879(5) 0.0544(4) Uani 1 1 d D . .
P8 P 0.21377(13) 0.94625(5) 0.27841(5) 0.0441(3) Uani 1 1 d D . .
C59 C 0.5144(3) 0.47692(15) 0.28525(16) 0.0288(8) Uani 1 1 d . B .
H59 H 0.5638 0.5039 0.2669 0.035 Uiso 1 1 calc R . .
C60 C 0.4693(4) 0.49905(17) 0.34046(17) 0.0349(9) Uani 1 1 d . . .
H60A H 0.4258 0.5335 0.3361 0.042 Uiso 1 1 calc R B .
H60B H 0.4181 0.4739 0.3597 0.042 Uiso 1 1 calc R . .
C61 C 0.5631(4) 0.50750(19) 0.37338(19) 0.0421(11) Uani 1 1 d . B .
H61A H 0.5307 0.5190 0.4098 0.051 Uiso 1 1 calc R . .
H61B H 0.6081 0.5364 0.3567 0.051 Uiso 1 1 calc R . .
C62 C 0.6403(4) 0.4564(2) 0.37772(19) 0.0415(10) Uani 1 1 d . . .
H62A H 0.7041 0.4644 0.3967 0.050 Uiso 1 1 calc R B .
H62B H 0.5981 0.4289 0.3988 0.050 Uiso 1 1 calc R . .
C63 C 0.6839(4) 0.43505(19) 0.32262(18) 0.0377(10) Uani 1 1 d . B .
H63A H 0.7327 0.4610 0.3030 0.045 Uiso 1 1 calc R . .
H63B H 0.7298 0.4012 0.3264 0.045 Uiso 1 1 calc R . .
C64 C 0.5890(4) 0.42528(16) 0.29080(17) 0.0319(9) Uani 1 1 d . . .
H64A H 0.5433 0.3974 0.3091 0.038 Uiso 1 1 calc R B .
H64B H 0.6201 0.4122 0.2547 0.038 Uiso 1 1 calc R . .
C65 C 0.4697(4) 0.44517(18) 0.17873(17) 0.0353(9) Uani 1 1 d . B .
H65 H 0.4942 0.4067 0.1838 0.042 Uiso 1 1 calc R . .
C66 C 0.5723(4) 0.4742(2) 0.15713(18) 0.0393(10) Uani 1 1 d . . .
H66A H 0.6292 0.4691 0.1823 0.047 Uiso 1 1 calc R B .
H66B H 0.5514 0.5129 0.1545 0.047 Uiso 1 1 calc R . .
C67 C 0.6224(4) 0.4536(2) 0.10182(19) 0.0459(12) Uani 1 1 d . B .
H67A H 0.6896 0.4729 0.0888 0.055 Uiso 1 1 calc R . .
H67B H 0.6459 0.4151 0.1046 0.055 Uiso 1 1 calc R . .
C68 C 0.5367(4) 0.4617(2) 0.06205(19) 0.0502(13) Uani 1 1 d . . .
H68A H 0.5142 0.5002 0.0586 0.060 Uiso 1 1 calc R B .
H68B H 0.5702 0.4487 0.0263 0.060 Uiso 1 1 calc R . .
C69 C 0.4366(5) 0.4317(2) 0.0816(2) 0.0539(14) Uani 1 1 d . B .
H69A H 0.4589 0.3930 0.0818 0.065 Uiso 1 1 calc R . .
H69B H 0.3798 0.4381 0.0565 0.065 Uiso 1 1 calc R . .
C70 C 0.3839(4) 0.4482(2) 0.13826(18) 0.0423(11) Uani 1 1 d . . .
H70A H 0.3499 0.4852 0.1368 0.051 Uiso 1 1 calc R B .
H70B H 0.3233 0.4245 0.1507 0.051 Uiso 1 1 calc R . .
C71 C 0.3258(4) 0.41430(16) 0.27661(19) 0.0362(9) Uani 1 1 d . B .
H71A H 0.3653 0.3801 0.2641 0.043 Uiso 1 1 calc R . .
H71B H 0.3260 0.4160 0.3159 0.043 Uiso 1 1 calc R . .
C72 C 0.2060(4) 0.41622(16) 0.26404(19) 0.0373(10) Uani 1 1 d . B .
H72A H 0.1611 0.3943 0.2907 0.045 Uiso 1 1 calc R . .
H72B H 0.2042 0.4012 0.2281 0.045 Uiso 1 1 calc R . .
C73 C 0.0344(4) 0.48610(18) 0.22085(18) 0.0358(9) Uani 1 1 d . B .
H73 H -0.0151 0.5194 0.2284 0.043 Uiso 1 1 calc R . .
C74 C 0.0834(4) 0.4893(2) 0.16186(19) 0.0416(10) Uani 1 1 d . . .
H74A H 0.1341 0.4571 0.1526 0.050 Uiso 1 1 calc R B .
H74B H 0.1279 0.5210 0.1558 0.050 Uiso 1 1 calc R . .
C75 C -0.0102(5) 0.4930(2) 0.1258(2) 0.0530(13) Uani 1 1 d . B .
H75A H -0.0577 0.5264 0.1332 0.064 Uiso 1 1 calc R . .
H75B H 0.0229 0.4938 0.0877 0.064 Uiso 1 1 calc R . .
C76 C -0.0809(5) 0.4458(3) 0.1358(2) 0.0623(16) Uani 1 1 d . . .
H76A H -0.0342 0.4126 0.1262 0.075 Uiso 1 1 calc R B .
H76B H -0.1418 0.4491 0.1127 0.075 Uiso 1 1 calc R . .
C77 C -0.1321(4) 0.4424(3) 0.1947(2) 0.0562(14) Uani 1 1 d . B .
H77A H -0.1840 0.4742 0.2036 0.067 Uiso 1 1 calc R . .
H77B H -0.1754 0.4102 0.2005 0.067 Uiso 1 1 calc R . .
C78 C -0.0403(4) 0.4396(2) 0.2311(2) 0.0458(11) Uani 1 1 d . . .
H78A H 0.0060 0.4056 0.2251 0.055 Uiso 1 1 calc R B .
H78B H -0.0749 0.4400 0.2690 0.055 Uiso 1 1 calc R . .
C79 C 0.0686(4) 0.49406(17) 0.33403(18) 0.0363(9) Uani 1 1 d . B .
H79 H 0.0364 0.4592 0.3448 0.044 Uiso 1 1 calc R . .
C80 C -0.0295(4) 0.53712(18) 0.33721(19) 0.0377(10) Uani 1 1 d . . .
H80A H -0.0016 0.5713 0.3226 0.045 Uiso 1 1 calc R B .
H80B H -0.0862 0.5264 0.3150 0.045 Uiso 1 1 calc R . .
C81 C -0.0843(4) 0.54504(19) 0.3951(2) 0.0428(11) Uani 1 1 d . B .
H81A H -0.1433 0.5746 0.3960 0.051 Uiso 1 1 calc R . .
H81B H -0.1205 0.5122 0.4080 0.051 Uiso 1 1 calc R . .
C82 C -0.0013(4) 0.5576(2) 0.43205(19) 0.0443(11) Uani 1 1 d . . .
H82A H -0.0397 0.5614 0.4691 0.053 Uiso 1 1 calc R B .
H82B H 0.0314 0.5918 0.4209 0.053 Uiso 1 1 calc R . .
C83 C 0.0905(5) 0.5134(2) 0.43058(19) 0.0505(13) Uani 1 1 d . B .
H83A H 0.0582 0.4798 0.4442 0.061 Uiso 1 1 calc R . .
H83B H 0.1460 0.5225 0.4543 0.061 Uiso 1 1 calc R . .
C84 C 0.1496(4) 0.5051(2) 0.37328(18) 0.0434(11) Uani 1 1 d . . .
H84A H 0.1888 0.5375 0.3613 0.052 Uiso 1 1 calc R B .
H84B H 0.2066 0.4748 0.3733 0.052 Uiso 1 1 calc R . .
C85 C 0.3545(3) 0.65959(16) 0.22261(14) 0.0273(8) Uani 1 1 d . B .
C86 C 0.4184(3) 0.70411(17) 0.21879(14) 0.0291(8) Uani 1 1 d . . .
H86 H 0.4977 0.6991 0.2123 0.035 Uiso 1 1 calc R B .
C87 C 0.3683(4) 0.75571(17) 0.22431(14) 0.0299(8) Uani 1 1 d . B .
C88 C 0.2517(4) 0.76343(16) 0.23204(15) 0.0295(8) Uani 1 1 d . B .
C89 C 0.1874(3) 0.71917(16) 0.23398(16) 0.0290(8) Uani 1 1 d . . .
H89 H 0.1081 0.7245 0.2375 0.035 Uiso 1 1 calc R B .
C90 C 0.2368(3) 0.66757(16) 0.23093(15) 0.0278(8) Uani 1 1 d . B .
C91 C 0.5491(5) 0.9516(2) 0.1849(2) 0.0519(13) Uani 1 1 d . B .
H91 H 0.5910 0.9830 0.1925 0.062 Uiso 1 1 calc R . .
C92 C 0.4701(6) 0.9695(3) 0.1445(3) 0.080(2) Uani 1 1 d . . .
H92A H 0.4171 0.9987 0.1600 0.096 Uiso 1 1 calc R B .
H92B H 0.4259 0.9393 0.1371 0.096 Uiso 1 1 calc R . .
C93 C 0.5335(7) 0.9890(3) 0.0920(3) 0.085(2) Uani 1 1 d . B .
H93A H 0.4794 0.9978 0.0661 0.102 Uiso 1 1 calc R . .
H93B H 0.5692 1.0221 0.0988 0.102 Uiso 1 1 calc R . .
C94 C 0.6210(6) 0.9489(3) 0.0679(2) 0.0665(18) Uani 1 1 d . . .
H94A H 0.5846 0.9184 0.0549 0.080 Uiso 1 1 calc R B .
H94B H 0.6655 0.9652 0.0368 0.080 Uiso 1 1 calc R . .
C95 C 0.6966(5) 0.9293(2) 0.1073(2) 0.0531(13) Uani 1 1 d . B .
H95A H 0.7420 0.9587 0.1155 0.064 Uiso 1 1 calc R . .
H95B H 0.7486 0.9002 0.0908 0.064 Uiso 1 1 calc R . .
C96 C 0.6349(5) 0.9084(2) 0.15985(18) 0.0466(12) Uani 1 1 d . . .
H96A H 0.6896 0.8981 0.1852 0.056 Uiso 1 1 calc R B .
H96B H 0.5961 0.8763 0.1527 0.056 Uiso 1 1 calc R . .
C97 C 0.5735(11) 0.9072(7) 0.2908(5) 0.068(3) Uani 0.50 1 d PD B 1
H97 H 0.6157 0.8739 0.2761 0.082 Uiso 0.50 1 calc PR B 1
C98 C 0.6529(12) 0.9510(4) 0.2953(6) 0.045(3) Uani 0.50 1 d PD B 1
H98A H 0.6906 0.9612 0.2595 0.054 Uiso 0.50 1 calc PR B 1
H98B H 0.6126 0.9831 0.3125 0.054 Uiso 0.50 1 calc PR B 1
C99 C 0.7362(9) 0.9252(4) 0.3301(4) 0.044(2) Uani 0.50 1 d PD B 1
H99A H 0.7939 0.9504 0.3343 0.053 Uiso 0.50 1 calc PR B 1
H99B H 0.7743 0.8930 0.3121 0.053 Uiso 0.50 1 calc PR B 1
C100 C 0.6797(9) 0.9094(5) 0.3851(4) 0.053(2) Uani 0.50 1 d PD B 1
H10C H 0.7362 0.8918 0.4063 0.064 Uiso 0.50 1 calc PR B 1
H10D H 0.6466 0.9419 0.4044 0.064 Uiso 0.50 1 calc PR B 1
C101 C 0.5888(8) 0.8719(4) 0.3801(4) 0.054(2) Uani 0.50 1 d PD B 1
H10E H 0.5500 0.8640 0.4162 0.065 Uiso 0.50 1 calc PR B 1
H10F H 0.6234 0.8378 0.3646 0.065 Uiso 0.50 1 calc PR B 1
C102 C 0.5034(8) 0.8955(4) 0.3448(3) 0.0408(16) Uani 0.50 1 d PD B 1
H10G H 0.4647 0.9287 0.3604 0.049 Uiso 0.50 1 calc PR B 1
H10H H 0.4469 0.8697 0.3404 0.049 Uiso 0.50 1 calc PR B 1
C103 C 0.3967(10) 1.0000(4) 0.2691(4) 0.050(2) Uani 0.50 1 d PD B 1
H10I H 0.4489 1.0195 0.2877 0.060 Uiso 0.50 1 calc PR B 1
H10J H 0.3847 1.0203 0.2359 0.060 Uiso 0.50 1 calc PR B 1
C104 C 0.2857(10) 0.9999(5) 0.3047(5) 0.042(2) Uani 0.50 1 d PD B 1
H10K H 0.2423 1.0347 0.3024 0.051 Uiso 0.50 1 calc PR B 1
H10L H 0.2973 0.9927 0.3426 0.051 Uiso 0.50 1 calc PR B 1
C97A C 0.5790(11) 0.8992(8) 0.2884(5) 0.068(3) Uani 0.50 1 d PD B 2
H97A H 0.6172 0.8712 0.2635 0.082 Uiso 0.50 1 calc PR B 2
C98A C 0.6774(11) 0.9301(4) 0.3013(6) 0.045(3) Uani 0.50 1 d PD B 2
H98C H 0.7100 0.9469 0.2674 0.054 Uiso 0.50 1 calc PR B 2
H98D H 0.6460 0.9594 0.3256 0.054 Uiso 0.50 1 calc PR B 2
C99A C 0.7737(9) 0.9010(4) 0.3265(4) 0.044(2) Uani 0.50 1 d PD B 2
H99C H 0.8152 0.8754 0.3005 0.053 Uiso 0.50 1 calc PR B 2
H99D H 0.8263 0.9271 0.3352 0.053 Uiso 0.50 1 calc PR B 2
C00A C 0.7307(9) 0.8710(5) 0.3773(4) 0.053(2) Uani 0.50 1 d PD B 2
H00A H 0.7933 0.8490 0.3904 0.064 Uiso 0.50 1 calc PR B 2
H00B H 0.7003 0.8969 0.4055 0.064 Uiso 0.50 1 calc PR B 2
C01A C 0.6397(8) 0.8354(4) 0.3665(4) 0.054(2) Uani 0.50 1 d PD B 2
H01A H 0.6069 0.8193 0.4007 0.065 Uiso 0.50 1 calc PR B 2
H01B H 0.6730 0.8061 0.3427 0.065 Uiso 0.50 1 calc PR B 2
C02A C 0.5478(8) 0.8666(4) 0.3405(3) 0.0408(16) Uani 0.50 1 d PD B 2
H02A H 0.5080 0.8916 0.3674 0.049 Uiso 0.50 1 calc PR B 2
H02B H 0.4933 0.8409 0.3327 0.049 Uiso 0.50 1 calc PR B 2
C03A C 0.4297(10) 0.9859(4) 0.2938(4) 0.050(2) Uani 0.50 1 d PD B 2
H03A H 0.4325 0.9745 0.3317 0.060 Uiso 0.50 1 calc PR B 2
H03B H 0.4792 1.0155 0.2852 0.060 Uiso 0.50 1 calc PR B 2
C04A C 0.3093(9) 1.0024(5) 0.2836(5) 0.042(2) Uani 0.50 1 d PD B 2
H04A H 0.3125 1.0236 0.2498 0.051 Uiso 0.50 1 calc PR B 2
H04B H 0.2746 1.0261 0.3129 0.051 Uiso 0.50 1 calc PR B 2
C105 C 0.1339(6) 0.9286(2) 0.3426(2) 0.0564(15) Uani 1 1 d . B .
H105 H 0.0807 0.9017 0.3350 0.068 Uiso 1 1 calc R . .
C106 C 0.0633(6) 0.9759(2) 0.3711(3) 0.0637(17) Uani 1 1 d . . .
H10M H 0.1135 1.0036 0.3787 0.076 Uiso 1 1 calc R B .
H10N H 0.0106 0.9919 0.3471 0.076 Uiso 1 1 calc R . .
C107 C -0.0035(6) 0.9580(3) 0.4241(3) 0.0711(18) Uani 1 1 d . B .
H10O H -0.0462 0.9893 0.4418 0.085 Uiso 1 1 calc R . .
H10P H -0.0576 0.9321 0.4165 0.085 Uiso 1 1 calc R . .
C108 C 0.0735(6) 0.9331(4) 0.4601(3) 0.086(2) Uani 1 1 d . . .
H10Q H 0.0296 0.9212 0.4938 0.103 Uiso 1 1 calc R B .
H10R H 0.1245 0.9597 0.4694 0.103 Uiso 1 1 calc R . .
C109 C 0.1422(8) 0.8854(4) 0.4337(3) 0.108(4) Uani 1 1 d . B .
H10S H 0.0914 0.8578 0.4263 0.129 Uiso 1 1 calc R . .
H10T H 0.1935 0.8695 0.4585 0.129 Uiso 1 1 calc R . .
C110 C 0.2110(8) 0.9021(4) 0.3809(2) 0.101(3) Uani 1 1 d . . .
H11C H 0.2662 0.9274 0.3885 0.121 Uiso 1 1 calc R B .
H11D H 0.2526 0.8703 0.3637 0.121 Uiso 1 1 calc R . .
C111 C 0.1100(5) 0.97930(18) 0.2382(2) 0.0448(11) Uani 1 1 d . B .
H111 H 0.0796 1.0132 0.2565 0.054 Uiso 1 1 calc R . .
C112 C 0.1668(5) 0.9939(2) 0.1826(2) 0.0517(13) Uani 1 1 d . . .
H11E H 0.2014 0.9611 0.1644 0.062 Uiso 1 1 calc R B .
H11F H 0.2270 1.0179 0.1862 0.062 Uiso 1 1 calc R . .
C113 C 0.0826(5) 1.0215(3) 0.1486(3) 0.0623(16) Uani 1 1 d . B .
H11G H 0.0558 1.0566 0.1644 0.075 Uiso 1 1 calc R . .
H11H H 0.1210 1.0282 0.1121 0.075 Uiso 1 1 calc R . .
C114 C -0.0160(5) 0.9897(2) 0.1444(2) 0.0511(13) Uani 1 1 d . . .
H11I H 0.0089 0.9569 0.1239 0.061 Uiso 1 1 calc R B .
H11J H -0.0706 1.0108 0.1247 0.061 Uiso 1 1 calc R . .
C115 C -0.0720(4) 0.9747(2) 0.1993(2) 0.0490(12) Uani 1 1 d . B .
H11K H -0.1331 0.9513 0.1955 0.059 Uiso 1 1 calc R . .
H11L H -0.1055 1.0074 0.2181 0.059 Uiso 1 1 calc R . .
C116 C 0.0122(4) 0.94568(18) 0.23298(19) 0.0407(10) Uani 1 1 d . . .
H11M H -0.0262 0.9376 0.2691 0.049 Uiso 1 1 calc R B .
H11N H 0.0406 0.9114 0.2159 0.049 Uiso 1 1 calc R . .
C117 C 0.8048(7) 0.1667(4) 0.1364(4) 0.095(3) Uani 1 1 d . . .
H11O H 0.7985 0.2042 0.1236 0.114 Uiso 1 1 calc R . .
H11P H 0.8217 0.1436 0.1046 0.114 Uiso 1 1 calc R . .
C118 C 0.6941(7) 0.1531(3) 0.1670(4) 0.095(3) Uani 1 1 d . . .
H11Q H 0.6330 0.1621 0.1447 0.115 Uiso 1 1 calc R . .
H11R H 0.6788 0.1742 0.2002 0.115 Uiso 1 1 calc R . .
Cl1 Cl 0.91715(17) 0.15821(8) 0.17585(9) 0.0882(6) Uani 1 1 d . . .
Cl2 Cl 0.6984(3) 0.08302(9) 0.18368(18) 0.1620(16) Uani 1 1 d . . .
C119 C -0.0270(7) 0.2865(4) 0.2247(4) 0.114(4) Uani 1 1 d . . .
H11S H -0.0758 0.2561 0.2289 0.137 Uiso 1 1 calc R . .
H11T H -0.0750 0.3201 0.2292 0.137 Uiso 1 1 calc R . .
C120 C 0.0399(7) 0.2855(3) 0.1708(4) 0.102(3) Uani 1 1 d . . .
H12C H 0.0837 0.2508 0.1653 0.122 Uiso 1 1 calc R . .
H12D H 0.0926 0.3143 0.1676 0.122 Uiso 1 1 calc R . .
Cl3 Cl 0.07028(19) 0.28152(9) 0.27452(11) 0.1083(9) Uani 1 1 d . . .
C121 C 0.5150(9) 0.0275(5) 0.4909(4) 0.123(4) Uani 1 1 d . . .
H12H H 0.4495 0.0532 0.4999 0.147 Uiso 1 1 calc R . .
H12I H 0.5354 0.0282 0.4515 0.147 Uiso 1 1 calc R . .
Cl4 Cl -0.0571(2) 0.29542(11) 0.12132(12) 0.1200(10) Uani 1 1 d . . .
Cl5 Cl 0.6267(3) 0.04640(12) 0.52187(9) 0.1180(9) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
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
P2 Pd1 P1 87.38(4) . . ?
P2 Pd1 S1 177.76(5) . . ?
P1 Pd1 S1 90.56(4) . . ?
P2 Pd1 S2 91.22(4) . . ?
P1 Pd1 S2 174.70(5) . . ?
S1 Pd1 S2 90.76(4) . . ?
P4 Ni1 P3 88.07(4) . . ?
P4 Ni1 S4 91.35(4) . . ?
P3 Ni1 S4 176.41(4) . . ?
P4 Ni1 S3 172.57(4) . . ?
P3 Ni1 S3 89.67(4) . . ?
S4 Ni1 S3 91.35(4) . . ?
C27 S1 Pd1 103.63(14) . . ?
C28 S2 Pd1 103.40(13) . . ?
C30 S3 Ni1 103.76(13) . . ?
C31 S4 Ni1 103.49(14) . . ?
C1 P1 C13 107.9(2) . . ?
C1 P1 C7 105.3(2) . . ?
C13 P1 C7 102.0(2) . . ?
C1 P1 Pd1 111.87(15) . . ?
C13 P1 Pd1 108.55(16) . . ?
C7 P1 Pd1 120.29(16) . . ?
C21 P2 C15 104.2(2) . . ?
C21 P2 C14 105.3(2) . . ?
C15 P2 C14 104.6(2) . . ?
C21 P2 Pd1 115.26(14) . . ?
C15 P2 Pd1 117.70(17) . . ?
C14 P2 Pd1 108.58(17) . . ?
C39 P3 C45 105.77(18) . . ?
C39 P3 C33 105.59(18) . . ?
C45 P3 C33 103.53(18) . . ?
C39 P3 Ni1 115.56(12) . . ?
C45 P3 Ni1 109.55(14) . . ?
C33 P3 Ni1 115.74(13) . . ?
C46 P4 C47 104.6(2) . . ?
C46 P4 C53 103.7(2) . . ?
C47 P4 C53 104.2(2) . . ?
C46 P4 Ni1 109.58(13) . . ?
C47 P4 Ni1 117.92(14) . . ?
C53 P4 Ni1 115.35(16) . . ?
C2 C1 C6 108.6(4) . . ?
C2 C1 P1 113.1(4) . . ?
C6 C1 P1 114.3(3) . . ?
C2 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
P1 C1 H1 106.8 . . ?
C1 C2 C3 109.0(5) . . ?
C1 C2 H2A 109.9 . . ?
C3 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C3 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C2 111.4(5) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 111.0(5) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 112.0(5) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 C1 110.9(4) . . ?
C5 C6 H6A 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C12 110.9(4) . . ?
C8 C7 P1 113.9(3) . . ?
C12 C7 P1 109.4(3) . . ?
C8 C7 H7 107.5 . . ?
C12 C7 H7 107.5 . . ?
P1 C7 H7 107.4 . . ?
C7 C8 C9 111.0(4) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 109.3(5) . . ?
C8 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C9 111.0(5) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 110.0(4) . . ?
C10 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
C10 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 C7 112.2(4) . . ?
C11 C12 H12A 109.2 . . ?
C7 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 P1 112.3(3) . . ?
C14 C13 H13A 109.1 . . ?
P1 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
P1 C13 H13B 109.1 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 P2 110.7(3) . . ?
C13 C14 H14A 109.5 . . ?
P2 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
P2 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 110.0(4) . . ?
C16 C15 P2 112.2(3) . . ?
C20 C15 P2 112.4(4) . . ?
C16 C15 H15 107.3 . . ?
C20 C15 H15 107.3 . . ?
P2 C15 H15 107.3 . . ?
C15 C16 C17 112.0(4) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 111.4(5) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 109.6(5) . . ?
C19 C18 H18A 109.8 . . ?
C17 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C17 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 C20 111.3(5) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 110.2(5) . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
C22 C21 C26 110.6(4) . . ?
C22 C21 P2 111.2(3) . . ?
C26 C21 P2 114.4(3) . . ?
C22 C21 H21 106.7 . . ?
C26 C21 H21 106.7 . . ?
P2 C21 H21 106.7 . . ?
C23 C22 C21 111.7(4) . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C21 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C22 112.0(5) . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 110.7(5) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 111.3(5) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 110.8(4) . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C32 C27 C28 119.7(3) . . ?
C32 C27 S1 119.7(3) . . ?
C28 C27 S1 120.5(3) . . ?
C29 C28 C27 118.5(3) . . ?
C29 C28 S2 120.3(3) . . ?
C27 C28 S2 121.2(3) . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 119.7(3) . . ?
C29 C30 S3 120.1(3) . . ?
C31 C30 S3 120.1(3) . . ?
C30 C31 C32 118.8(3) . . ?
C30 C31 S4 120.5(3) . . ?
C32 C31 S4 120.7(3) . . ?
C27 C32 C31 121.3(4) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C38 109.5(3) . . ?
C34 C33 P3 110.2(3) . . ?
C38 C33 P3 112.4(3) . . ?
C34 C33 H33 108.2 . . ?
C38 C33 H33 108.2 . . ?
P3 C33 H33 108.2 . . ?
C35 C34 C33 111.6(4) . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
C33 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 112.3(4) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 111.7(4) . . ?
C35 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
C37 C36 H36B 109.3 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 C38 111.7(4) . . ?
C36 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C36 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 C33 110.2(3) . . ?
C37 C38 H38A 109.6 . . ?
C33 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
C33 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
C40 C39 C44 109.6(3) . . ?
C40 C39 P3 114.6(3) . . ?
C44 C39 P3 110.7(3) . . ?
C40 C39 H39 107.2 . . ?
C44 C39 H39 107.2 . . ?
P3 C39 H39 107.2 . . ?
C41 C40 C39 111.4(3) . . ?
C41 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 C40 112.2(4) . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C41 C42 C43 110.3(4) . . ?
C41 C42 H42A 109.6 . . ?
C43 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C42 C43 C44 112.5(4) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
C43 C44 C39 110.8(4) . . ?
C43 C44 H44A 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 P3 111.4(3) . . ?
C46 C45 H45A 109.4 . . ?
P3 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
P3 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 P4 111.8(3) . . ?
C45 C46 H46A 109.3 . . ?
P4 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
P4 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C52 C47 C48 110.3(4) . . ?
C52 C47 P4 114.6(3) . . ?
C48 C47 P4 111.3(3) . . ?
C52 C47 H47 106.7 . . ?
C48 C47 H47 106.7 . . ?
P4 C47 H47 106.7 . . ?
C49 C48 C47 110.4(4) . . ?
C49 C48 H48A 109.6 . . ?
C47 C48 H48A 109.6 . . ?
C49 C48 H48B 109.6 . . ?
C47 C48 H48B 109.6 . . ?
H48A C48 H48B 108.1 . . ?
C50 C49 C48 110.5(5) . . ?
C50 C49 H49A 109.6 . . ?
C48 C49 H49A 109.6 . . ?
C50 C49 H49B 109.6 . . ?
C48 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C49 C50 C51 111.6(5) . . ?
C49 C50 H50A 109.3 . . ?
C51 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
C51 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 111.4(5) . . ?
C50 C51 H51A 109.3 . . ?
C52 C51 H51A 109.3 . . ?
C50 C51 H51B 109.3 . . ?
C52 C51 H51B 109.3 . . ?
H51A C51 H51B 108.0 . . ?
C47 C52 C51 111.0(5) . . ?
C47 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C47 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C58 111.0(4) . . ?
C54 C53 P4 110.5(3) . . ?
C58 C53 P4 113.5(3) . . ?
C54 C53 H53 107.2 . . ?
C58 C53 H53 107.2 . . ?
P4 C53 H53 107.2 . . ?
C53 C54 C55 110.5(4) . . ?
C53 C54 H54A 109.6 . . ?
C55 C54 H54A 109.6 . . ?
C53 C54 H54B 109.6 . . ?
C55 C54 H54B 109.6 . . ?
H54A C54 H54B 108.1 . . ?
C56 C55 C54 112.3(5) . . ?
C56 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C56 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C55 C56 C57 111.4(6) . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56B 109.4 . . ?
C57 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 111.0(5) . . ?
C56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
C56 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
C53 C58 C57 110.6(4) . . ?
C53 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
P6 Pd2 S5 177.02(4) . . ?
P6 Pd2 P5 86.82(4) . . ?
S5 Pd2 P5 90.53(4) . . ?
P6 Pd2 S6 91.94(4) . . ?
S5 Pd2 S6 90.71(4) . . ?
P5 Pd2 S6 178.69(4) . . ?
P7 Ni2 S7 89.71(6) . . ?
P7 Ni2 S8 178.79(5) . . ?
S7 Ni2 S8 91.42(4) . . ?
P7 Ni2 P8 87.95(6) . . ?
S7 Ni2 P8 171.69(5) . . ?
S8 Ni2 P8 90.87(5) . . ?
C85 S5 Pd2 103.72(14) . . ?
C90 S6 Pd2 103.86(14) . . ?
C87 S7 Ni2 103.80(15) . . ?
C88 S8 Ni2 103.85(15) . . ?
C59 P5 C65 105.9(2) . . ?
C59 P5 C71 103.0(2) . . ?
C65 P5 C71 106.0(2) . . ?
C59 P5 Pd2 115.27(13) . . ?
C65 P5 Pd2 117.06(15) . . ?
C71 P5 Pd2 108.38(14) . . ?
C73 P6 C79 105.5(2) . . ?
C73 P6 C72 104.0(2) . . ?
C79 P6 C72 104.6(2) . . ?
C73 P6 Pd2 115.91(15) . . ?
C79 P6 Pd2 116.09(16) . . ?
C72 P6 Pd2 109.55(15) . . ?
C97 P7 C91 105.4(4) . . ?
C03A P7 C97A 95.2(7) . . ?
C91 P7 C97A 104.3(4) . . ?
C97 P7 C103 113.5(7) . . ?
C91 P7 C103 97.5(4) . . ?
C97 P7 Ni2 116.5(4) . . ?
C03A P7 Ni2 112.0(4) . . ?
C91 P7 Ni2 118.06(18) . . ?
C97A P7 Ni2 112.5(4) . . ?
C103 P7 Ni2 104.5(4) . . ?
C104 P8 C105 95.9(4) . . ?
C104 P8 C111 106.1(5) . . ?
C105 P8 C111 105.5(3) . . ?
C105 P8 C04A 113.5(4) . . ?
C111 P8 C04A 100.8(5) . . ?
C104 P8 Ni2 113.3(4) . . ?
C105 P8 Ni2 112.36(16) . . ?
C111 P8 Ni2 120.60(17) . . ?
C04A P8 Ni2 103.8(4) . . ?
C60 C59 C64 110.5(3) . . ?
C60 C59 P5 111.5(3) . . ?
C64 C59 P5 114.2(3) . . ?
C60 C59 H59 106.7 . . ?
C64 C59 H59 106.7 . . ?
P5 C59 H59 106.7 . . ?
C61 C60 C59 111.5(4) . . ?
C61 C60 H60A 109.3 . . ?
C59 C60 H60A 109.3 . . ?
C61 C60 H60B 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C60 C61 C62 112.0(4) . . ?
C60 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
C60 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
C63 C62 C61 110.8(4) . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C64 C63 C62 111.4(4) . . ?
C64 C63 H63A 109.4 . . ?
C62 C63 H63A 109.4 . . ?
C64 C63 H63B 109.4 . . ?
C62 C63 H63B 109.4 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 C59 110.7(4) . . ?
C63 C64 H64A 109.5 . . ?
C59 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C66 C65 C70 110.7(4) . . ?
C66 C65 P5 113.4(3) . . ?
C70 C65 P5 109.2(3) . . ?
C66 C65 H65 107.8 . . ?
C70 C65 H65 107.8 . . ?
P5 C65 H65 107.8 . . ?
C65 C66 C67 111.2(4) . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C68 C67 C66 110.4(4) . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67B 109.6 . . ?
C66 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C69 C68 C67 109.2(4) . . ?
C69 C68 H68A 109.8 . . ?
C67 C68 H68A 109.8 . . ?
C69 C68 H68B 109.8 . . ?
C67 C68 H68B 109.8 . . ?
H68A C68 H68B 108.3 . . ?
C68 C69 C70 112.5(4) . . ?
C68 C69 H69A 109.1 . . ?
C70 C69 H69A 109.1 . . ?
C68 C69 H69B 109.1 . . ?
C70 C69 H69B 109.1 . . ?
H69A C69 H69B 107.8 . . ?
C65 C70 C69 112.6(4) . . ?
C65 C70 H70A 109.1 . . ?
C69 C70 H70A 109.1 . . ?
C65 C70 H70B 109.1 . . ?
C69 C70 H70B 109.1 . . ?
H70A C70 H70B 107.8 . . ?
C72 C71 P5 111.4(3) . . ?
C72 C71 H71A 109.4 . . ?
P5 C71 H71A 109.4 . . ?
C72 C71 H71B 109.4 . . ?
P5 C71 H71B 109.4 . . ?
H71A C71 H71B 108.0 . . ?
C71 C72 P6 110.3(3) . . ?
C71 C72 H72A 109.6 . . ?
P6 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
P6 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C78 C73 C74 111.1(4) . . ?
C78 C73 P6 113.8(3) . . ?
C74 C73 P6 111.7(3) . . ?
C78 C73 H73 106.6 . . ?
C74 C73 H73 106.6 . . ?
P6 C73 H73 106.6 . . ?
C73 C74 C75 110.5(4) . . ?
C73 C74 H74A 109.6 . . ?
C75 C74 H74A 109.6 . . ?
C73 C74 H74B 109.6 . . ?
C75 C74 H74B 109.6 . . ?
H74A C74 H74B 108.1 . . ?
C76 C75 C74 110.3(5) . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75B 109.6 . . ?
C74 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 C77 111.3(5) . . ?
C75 C76 H76A 109.4 . . ?
C77 C76 H76A 109.4 . . ?
C75 C76 H76B 109.4 . . ?
C77 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C78 C77 C76 110.3(4) . . ?
C78 C77 H77A 109.6 . . ?
C76 C77 H77A 109.6 . . ?
C78 C77 H77B 109.6 . . ?
C76 C77 H77B 109.6 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 C73 111.8(5) . . ?
C77 C78 H78A 109.3 . . ?
C73 C78 H78A 109.3 . . ?
C77 C78 H78B 109.3 . . ?
C73 C78 H78B 109.3 . . ?
H78A C78 H78B 107.9 . . ?
C84 C79 C80 111.0(4) . . ?
C84 C79 P6 110.3(3) . . ?
C80 C79 P6 113.0(3) . . ?
C84 C79 H79 107.4 . . ?
C80 C79 H79 107.4 . . ?
P6 C79 H79 107.4 . . ?
C81 C80 C79 111.3(4) . . ?
C81 C80 H80A 109.4 . . ?
C79 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C79 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C82 C81 C80 112.3(4) . . ?
C82 C81 H81A 109.1 . . ?
C80 C81 H81A 109.1 . . ?
C82 C81 H81B 109.1 . . ?
C80 C81 H81B 109.1 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 C83 110.0(4) . . ?
C81 C82 H82A 109.7 . . ?
C83 C82 H82A 109.7 . . ?
C81 C82 H82B 109.7 . . ?
C83 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C82 C83 C84 111.0(4) . . ?
C82 C83 H83A 109.4 . . ?
C84 C83 H83A 109.4 . . ?
C82 C83 H83B 109.4 . . ?
C84 C83 H83B 109.4 . . ?
H83A C83 H83B 108.0 . . ?
C79 C84 C83 112.4(4) . . ?
C79 C84 H84A 109.1 . . ?
C83 C84 H84A 109.1 . . ?
C79 C84 H84B 109.1 . . ?
C83 C84 H84B 109.1 . . ?
H84A C84 H84B 107.9 . . ?
C86 C85 C90 118.8(4) . . ?
C86 C85 S5 120.1(3) . . ?
C90 C85 S5 121.0(3) . . ?
C87 C86 C85 121.4(4) . . ?
C87 C86 H86 119.3 . . ?
C85 C86 H86 119.3 . . ?
C86 C87 C88 119.5(4) . . ?
C86 C87 S7 120.1(3) . . ?
C88 C87 S7 120.4(3) . . ?
C89 C88 C87 119.2(4) . . ?
C89 C88 S8 120.8(3) . . ?
C87 C88 S8 120.0(3) . . ?
C90 C89 C88 121.5(4) . . ?
C90 C89 H89 119.3 . . ?
C88 C89 H89 119.3 . . ?
C89 C90 C85 119.4(4) . . ?
C89 C90 S6 120.4(3) . . ?
C85 C90 S6 120.2(3) . . ?
C92 C91 C96 109.2(5) . . ?
C92 C91 P7 110.6(4) . . ?
C96 C91 P7 113.7(3) . . ?
C92 C91 H91 107.7 . . ?
C96 C91 H91 107.7 . . ?
P7 C91 H91 107.7 . . ?
C91 C92 C93 111.7(6) . . ?
C91 C92 H92A 109.3 . . ?
C93 C92 H92A 109.3 . . ?
C91 C92 H92B 109.3 . . ?
C93 C92 H92B 109.3 . . ?
H92A C92 H92B 107.9 . . ?
C94 C93 C92 112.9(6) . . ?
C94 C93 H93A 109.0 . . ?
C92 C93 H93A 109.0 . . ?
C94 C93 H93B 109.0 . . ?
C92 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
C95 C94 C93 111.5(5) . . ?
C95 C94 H94A 109.3 . . ?
C93 C94 H94A 109.3 . . ?
C95 C94 H94B 109.3 . . ?
C93 C94 H94B 109.3 . . ?
H94A C94 H94B 108.0 . . ?
C94 C95 C96 113.7(5) . . ?
C94 C95 H95A 108.8 . . ?
C96 C95 H95A 108.8 . . ?
C94 C95 H95B 108.8 . . ?
C96 C95 H95B 108.8 . . ?
H95A C95 H95B 107.7 . . ?
C95 C96 C91 110.1(4) . . ?
C95 C96 H96A 109.6 . . ?
C91 C96 H96A 109.6 . . ?
C95 C96 H96B 109.6 . . ?
C91 C96 H96B 109.6 . . ?
H96A C96 H96B 108.2 . . ?
C98 C97 C102 112.1(12) . . ?
C98 C97 P7 109.2(10) . . ?
C102 C97 P7 103.2(8) . . ?
C98 C97 H97 110.7 . . ?
C102 C97 H97 110.7 . . ?
P7 C97 H97 110.7 . . ?
C99 C98 C97 103.0(8) . . ?
C99 C98 H98A 111.2 . . ?
C97 C98 H98A 111.2 . . ?
C99 C98 H98B 111.2 . . ?
C97 C98 H98B 111.2 . . ?
H98A C98 H98B 109.1 . . ?
C98 C99 C100 111.8(10) . . ?
C98 C99 H99A 109.2 . . ?
C100 C99 H99A 109.2 . . ?
C98 C99 H99B 109.2 . . ?
C100 C99 H99B 109.2 . . ?
H99A C99 H99B 107.9 . . ?
C101 C100 C99 110.7(8) . . ?
C101 C100 H10C 109.5 . . ?
C99 C100 H10C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
C99 C100 H10D 109.5 . . ?
H10C C100 H10D 108.1 . . ?
C100 C101 C102 111.9(8) . . ?
C100 C101 H10E 109.2 . . ?
C102 C101 H10E 109.2 . . ?
C100 C101 H10F 109.2 . . ?
C102 C101 H10F 109.2 . . ?
H10E C101 H10F 107.9 . . ?
C101 C102 C97 104.3(8) . . ?
C101 C102 H10G 110.9 . . ?
C97 C102 H10G 110.9 . . ?
C101 C102 H10H 110.9 . . ?
C97 C102 H10H 110.9 . . ?
H10G C102 H10H 108.9 . . ?
C104 C103 P7 116.5(8) . . ?
C104 C103 H10I 108.2 . . ?
P7 C103 H10I 108.2 . . ?
C104 C103 H10J 108.2 . . ?
P7 C103 H10J 108.2 . . ?
H10I C103 H10J 107.3 . . ?
C103 C104 P8 104.3(6) . . ?
C103 C104 H10K 110.9 . . ?
P8 C104 H10K 110.9 . . ?
C103 C104 H10L 110.9 . . ?
P8 C104 H10L 110.9 . . ?
H10K C104 H10L 108.9 . . ?
C98A C97A C02A 103.4(9) . . ?
C98A C97A P7 121.5(10) . . ?
C02A C97A P7 121.7(8) . . ?
C98A C97A H97A 102.3 . . ?
C02A C97A H97A 102.3 . . ?
P7 C97A H97A 102.3 . . ?
C99A C98A C97A 119.9(9) . . ?
C99A C98A H98C 107.4 . . ?
C97A C98A H98C 107.4 . . ?
C99A C98A H98D 107.4 . . ?
C97A C98A H98D 107.4 . . ?
H98C C98A H98D 106.9 . . ?
C00A C99A C98A 111.1(9) . . ?
C00A C99A H99C 109.4 . . ?
C98A C99A H99C 109.4 . . ?
C00A C99A H99D 109.4 . . ?
C98A C99A H99D 109.4 . . ?
H99C C99A H99D 108.0 . . ?
C01A C00A C99A 110.5(8) . . ?
C01A C00A H00A 109.6 . . ?
C99A C00A H00A 109.6 . . ?
C01A C00A H00B 109.6 . . ?
C99A C00A H00B 109.6 . . ?
H00A C00A H00B 108.1 . . ?
C00A C01A C02A 111.4(8) . . ?
C00A C01A H01A 109.4 . . ?
C02A C01A H01A 109.4 . . ?
C00A C01A H01B 109.4 . . ?
C02A C01A H01B 109.4 . . ?
H01A C01A H01B 108.0 . . ?
C01A C02A C97A 119.4(9) . . ?
C01A C02A H02A 107.5 . . ?
C97A C02A H02A 107.5 . . ?
C01A C02A H02B 107.5 . . ?
C97A C02A H02B 107.5 . . ?
H02A C02A H02B 107.0 . . ?
C04A C03A P7 103.2(6) . . ?
C04A C03A H03A 111.1 . . ?
P7 C03A H03A 111.1 . . ?
C04A C03A H03B 111.1 . . ?
P7 C03A H03B 111.1 . . ?
H03A C03A H03B 109.1 . . ?
C03A C04A P8 116.5(9) . . ?
C03A C04A H04A 108.2 . . ?
P8 C04A H04A 108.2 . . ?
C03A C04A H04B 108.2 . . ?
P8 C04A H04B 108.2 . . ?
H04A C04A H04B 107.3 . . ?
C110 C105 C106 109.2(5) . . ?
C110 C105 P8 111.0(5) . . ?
C106 C105 P8 114.4(4) . . ?
C110 C105 H105 107.3 . . ?
C106 C105 H105 107.3 . . ?
P8 C105 H105 107.3 . . ?
C107 C106 C105 111.7(5) . . ?
C107 C106 H10M 109.3 . . ?
C105 C106 H10M 109.3 . . ?
C107 C106 H10N 109.3 . . ?
C105 C106 H10N 109.3 . . ?
H10M C106 H10N 107.9 . . ?
C108 C107 C106 110.1(6) . . ?
C108 C107 H10O 109.6 . . ?
C106 C107 H10O 109.6 . . ?
C108 C107 H10P 109.6 . . ?
C106 C107 H10P 109.6 . . ?
H10O C107 H10P 108.1 . . ?
C107 C108 C109 111.0(5) . . ?
C107 C108 H10Q 109.4 . . ?
C109 C108 H10Q 109.4 . . ?
C107 C108 H10R 109.4 . . ?
C109 C108 H10R 109.4 . . ?
H10Q C108 H10R 108.0 . . ?
C108 C109 C110 111.0(7) . . ?
C108 C109 H10S 109.4 . . ?
C110 C109 H10S 109.4 . . ?
C108 C109 H10T 109.4 . . ?
C110 C109 H10T 109.4 . . ?
H10S C109 H10T 108.0 . . ?
C105 C110 C109 110.4(7) . . ?
C105 C110 H11C 109.6 . . ?
C109 C110 H11C 109.6 . . ?
C105 C110 H11D 109.6 . . ?
C109 C110 H11D 109.6 . . ?
H11C C110 H11D 108.1 . . ?
C116 C111 C112 109.8(4) . . ?
C116 C111 P8 113.1(3) . . ?
C112 C111 P8 110.1(4) . . ?
C116 C111 H111 107.9 . . ?
C112 C111 H111 107.9 . . ?
P8 C111 H111 107.9 . . ?
C111 C112 C113 111.1(5) . . ?
C111 C112 H11E 109.4 . . ?
C113 C112 H11E 109.4 . . ?
C111 C112 H11F 109.4 . . ?
C113 C112 H11F 109.4 . . ?
H11E C112 H11F 108.0 . . ?
C114 C113 C112 113.1(5) . . ?
C114 C113 H11G 109.0 . . ?
C112 C113 H11G 109.0 . . ?
C114 C113 H11H 109.0 . . ?
C112 C113 H11H 109.0 . . ?
H11G C113 H11H 107.8 . . ?
C113 C114 C115 111.0(5) . . ?
C113 C114 H11I 109.4 . . ?
C115 C114 H11I 109.4 . . ?
C113 C114 H11J 109.4 . . ?
C115 C114 H11J 109.4 . . ?
H11I C114 H11J 108.0 . . ?
C114 C115 C116 111.2(4) . . ?
C114 C115 H11K 109.4 . . ?
C116 C115 H11K 109.4 . . ?
C114 C115 H11L 109.4 . . ?
C116 C115 H11L 109.4 . . ?
H11K C115 H11L 108.0 . . ?
C111 C116 C115 111.3(4) . . ?
C111 C116 H11M 109.4 . . ?
C115 C116 H11M 109.4 . . ?
C111 C116 H11N 109.4 . . ?
C115 C116 H11N 109.4 . . ?
H11M C116 H11N 108.0 . . ?
C118 C117 Cl1 112.7(7) . . ?
C118 C117 H11O 109.0 . . ?
Cl1 C117 H11O 109.0 . . ?
C118 C117 H11P 109.0 . . ?
Cl1 C117 H11P 109.0 . . ?
H11O C117 H11P 107.8 . . ?
C117 C118 Cl2 109.7(6) . . ?
C117 C118 H11Q 109.7 . . ?
Cl2 C118 H11Q 109.7 . . ?
C117 C118 H11R 109.7 . . ?
Cl2 C118 H11R 109.7 . . ?
H11Q C118 H11R 108.2 . . ?
C120 C119 Cl3 107.8(6) . . ?
C120 C119 H11S 110.1 . . ?
Cl3 C119 H11S 110.1 . . ?
C120 C119 H11T 110.1 . . ?
Cl3 C119 H11T 110.1 . . ?
H11S C119 H11T 108.5 . . ?
C119 C120 Cl4 107.7(6) . . ?
C119 C120 H12C 110.2 . . ?
Cl4 C120 H12C 110.2 . . ?
C119 C120 H12D 110.2 . . ?
Cl4 C120 H12D 110.2 . . ?
H12C C120 H12D 108.5 . . ?
C121 C121 Cl5 110.4(9) 2_656 . ?
C121 C121 H12H 109.6 2_656 . ?
Cl5 C121 H12H 109.6 . . ?
C121 C121 H12I 109.6 2_656 . ?
Cl5 C121 H12I 109.6 . . ?
H12H C121 H12I 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.2386(12) . ?
Pd1 P1 2.2388(11) . ?
Pd1 S1 2.2558(12) . ?
Pd1 S2 2.2563(11) . ?
Ni1 P4 2.2107(11) . ?
Ni1 P3 2.2118(10) . ?
Ni1 S4 2.2141(11) . ?
Ni1 S3 2.2171(10) . ?
S1 C27 1.758(4) . ?
S2 C28 1.753(4) . ?
S3 C30 1.758(4) . ?
S4 C31 1.761(4) . ?
P1 C1 1.817(5) . ?
P1 C13 1.838(5) . ?
P1 C7 1.852(5) . ?
P2 C21 1.832(5) . ?
P2 C15 1.836(5) . ?
P2 C14 1.841(4) . ?
P3 C39 1.839(4) . ?
P3 C45 1.842(4) . ?
P3 C33 1.845(4) . ?
P4 C46 1.836(4) . ?
P4 C47 1.839(5) . ?
P4 C53 1.853(4) . ?
C1 C2 1.514(7) . ?
C1 C6 1.540(6) . ?
C1 H1 1.0000 . ?
C2 C3 1.563(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.519(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.523(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(7) . ?
C7 C12 1.534(7) . ?
C7 H7 1.0000 . ?
C8 C9 1.527(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.539(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.480(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.533(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.525(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.524(7) . ?
C15 C20 1.525(7) . ?
C15 H15 1.0000 . ?
C16 C17 1.528(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.510(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.499(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.535(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.533(7) . ?
C21 C26 1.543(6) . ?
C21 H21 1.0000 . ?
C22 C23 1.529(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.526(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.384(6) . ?
C27 C28 1.411(5) . ?
C28 C29 1.395(5) . ?
C29 C30 1.391(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(5) . ?
C31 C32 1.407(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.529(6) . ?
C33 C38 1.541(5) . ?
C33 H33 1.0000 . ?
C34 C35 1.528(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.500(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.505(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.536(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.532(5) . ?
C39 C44 1.548(5) . ?
C39 H39 1.0000 . ?
C40 C41 1.531(6) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.504(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.517(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.527(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.552(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C52 1.512(6) . ?
C47 C48 1.543(6) . ?
C47 H47 1.0000 . ?
C48 C49 1.531(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.508(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.521(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.533(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.526(7) . ?
C53 C58 1.527(7) . ?
C53 H53 1.0000 . ?
C54 C55 1.542(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.478(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.520(10) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.541(7) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
Pd2 P6 2.2332(11) . ?
Pd2 S5 2.2441(12) . ?
Pd2 P5 2.2450(10) . ?
Pd2 S6 2.2491(11) . ?
Ni2 P7 2.2058(14) . ?
Ni2 S7 2.2111(14) . ?
Ni2 S8 2.2173(12) . ?
Ni2 P8 2.2258(14) . ?
S5 C85 1.755(4) . ?
S6 C90 1.759(4) . ?
S7 C87 1.764(4) . ?
S8 C88 1.765(4) . ?
P5 C59 1.835(4) . ?
P5 C65 1.841(4) . ?
P5 C71 1.850(4) . ?
P6 C73 1.840(5) . ?
P6 C79 1.850(4) . ?
P6 C72 1.861(4) . ?
P7 C97 1.799(12) . ?
P7 C03A 1.811(9) . ?
P7 C91 1.851(5) . ?
P7 C97A 1.872(12) . ?
P7 C103 1.944(10) . ?
P8 C104 1.831(10) . ?
P8 C105 1.834(6) . ?
P8 C111 1.847(5) . ?
P8 C04A 1.897(10) . ?
C59 C60 1.527(6) . ?
C59 C64 1.539(5) . ?
C59 H59 1.0000 . ?
C60 C61 1.512(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.540(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.514(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.512(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.515(6) . ?
C65 C70 1.536(6) . ?
C65 H65 1.0000 . ?
C66 C67 1.530(6) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.527(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.492(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.538(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.514(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.521(7) . ?
C73 C74 1.528(6) . ?
C73 H73 1.0000 . ?
C74 C75 1.530(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.505(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.533(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.519(7) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C84 1.515(7) . ?
C79 C80 1.541(6) . ?
C79 H79 1.0000 . ?
C80 C81 1.531(6) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.500(7) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.508(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.535(6) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.396(6) . ?
C85 C90 1.408(6) . ?
C86 C87 1.392(6) . ?
C86 H86 0.9500 . ?
C87 C88 1.396(6) . ?
C88 C89 1.394(6) . ?
C89 C90 1.386(5) . ?
C89 H89 0.9500 . ?
C91 C92 1.518(9) . ?
C91 C96 1.533(8) . ?
C91 H91 1.0000 . ?
C92 C93 1.527(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.486(11) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.481(8) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.533(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.523(7) . ?
C97 C102 1.539(7) . ?
C97 H97 1.0000 . ?
C98 C99 1.517(7) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.520(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.513(6) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.522(6) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 C104 1.513(12) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C104 H10K 0.9900 . ?
C104 H10L 0.9900 . ?
C97A C98A 1.533(6) . ?
C97A C02A 1.547(6) . ?
C97A H97A 1.0000 . ?
C98A C99A 1.527(7) . ?
C98A H98C 0.9900 . ?
C98A H98D 0.9900 . ?
C99A C00A 1.518(6) . ?
C99A H99C 0.9900 . ?
C99A H99D 0.9900 . ?
C00A C01A 1.516(6) . ?
C00A H00A 0.9900 . ?
C00A H00B 0.9900 . ?
C01A C02A 1.519(6) . ?
C01A H01A 0.9900 . ?
C01A H01B 0.9900 . ?
C02A H02A 0.9900 . ?
C02A H02B 0.9900 . ?
C03A C04A 1.533(14) . ?
C03A H03A 0.9900 . ?
C03A H03B 0.9900 . ?
C04A H04A 0.9900 . ?
C04A H04B 0.9900 . ?
C105 C110 1.529(8) . ?
C105 C106 1.545(7) . ?
C105 H105 1.0000 . ?
C106 C107 1.541(10) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.475(10) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 C109 1.523(10) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 C110 1.540(11) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C116 1.518(7) . ?
C111 C112 1.525(7) . ?
C111 H111 1.0000 . ?
C112 C113 1.528(8) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 C114 1.494(8) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C114 C115 1.510(7) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C115 C116 1.537(7) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.510(11) . ?
C117 Cl1 1.774(8) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 Cl2 1.798(7) . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 C120 1.486(11) . ?
C119 Cl3 1.816(11) . ?
C119 H11S 0.9900 . ?
C119 H11T 0.9900 . ?
C120 Cl4 1.814(11) . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C121 C121 1.499(19) 2_656 ?
C121 Cl5 1.736(10) . ?
C121 H12H 0.9900 . ?
C121 H12I 0.9900 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 52.8 3.6
2 0.112 0.293 0.693 526.4 57.1
3 -0.062 0.707 0.307 526.3 56.5
4 0.341 0.140 0.225 140.7 31.1
5 0.658 0.860 0.775 140.8 31.5
