#Supplementary Material (ESI) for Dalton Transactions
#This journal is (c) The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Cheng, San-Ting'
'Doxiadi, Eleni'
'Vilar, Ramon'
'White, Andrew J. P.'
'Williams, David J.'

_publ_contact_author_name     	'Dr Ramon Vilar'  
_publ_contact_author_address 
;
Dr Ramon Vilar
Department of Chemistry
Imperial College of Science, Technology and Medicine
South Kensington
London
SW7 2AY
UNITED KINGDOM
;

_publ_contact_author_email       'R.VILAR@IC.AC.UK'

data_RV9901 (compound 1)

_database_code_CSD	162411


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C86 H98 N16 O15 P4 S4 Cl4 NI2 Pd2'
_chemical_formula_weight          2319.94 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0311   0.0180 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0492   0.0322 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.2955   0.4335 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.3331   0.5567 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.3639   0.7018 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ni'  'Ni'  -3.0029   0.5091 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Pd'  'Pd'   0.1215   3.9337 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, y, -z+1/2' 
'x+1/2, y+1/2, z' 
'-x+1/2, y+1/2, -z+1/2' 
'-x, -y, -z' 
'x, -y, z-1/2' 
'-x+1/2, -y+1/2, -z' 
'x+1/2, -y+1/2, z-1/2' 

_cell_length_a                    19.601(2) 
_cell_length_b                    36.841(3) 
_cell_length_c                    18.2328(15) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  118.744(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      11543.9(19) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     183(2) 
_cell_measurement_reflns_used     23 
_cell_measurement_theta_min       11.22 
_cell_measurement_theta_max       22.42 

_exptl_crystal_description        prisms 
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.33 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.335 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              4744 
_exptl_absorpt_coefficient_mu     5.385 
_exptl_absorpt_correction_type    'Face-indexed numerical' 
_exptl_absorpt_correction_T_min   0.4347 
_exptl_absorpt_correction_T_max   0.7592 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       183(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8835 
_diffrn_reflns_av_R_equivalents   0.0837 
_diffrn_reflns_av_sigmaI/netI     0.0872 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        22 
_diffrn_reflns_limit_k_min        -41 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.40 
_diffrn_reflns_theta_max          60.01 
_reflns_number_total              8500 
_reflns_number_observed           5770 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 844 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.1206P)^2^+54.1136P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00021(2) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          7656 
_refine_ls_number_parameters      620 
_refine_ls_number_restraints      275 
_refine_ls_R_factor_all           0.1266 
_refine_ls_R_factor_obs           0.0794 
_refine_ls_wR_factor_all          0.2478 
_refine_ls_wR_factor_obs          0.1979 
_refine_ls_goodness_of_fit_all    1.064 
_refine_ls_goodness_of_fit_obs    1.129 
_refine_ls_restrained_S_all       1.150 
_refine_ls_restrained_S_obs       1.119 
_refine_ls_shift/esd_max          0.002 
_refine_ls_shift/esd_mean         0.000 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Pd Pd 0.18811(4) 0.10390(2) 0.87249(4) 0.0348(2) Uani 1 d . . 
Ni Ni 0.03163(11) 0.12549(5) 0.52991(10) 0.0488(5) Uani 1 d D . 
S1 S 0.2389(2) 0.12526(6) 0.7883(2) 0.0462(6) Uani 1 d . . 
S2 S -0.1899(2) 0.07882(6) 0.50985(14) 0.0452(6) Uani 1 d . . 
P1 P 0.21023(15) 0.04487(6) 0.84122(14) 0.0383(6) Uani 1 d . . 
P2 P 0.21212(15) 0.16242(6) 0.9311(2) 0.0412(6) Uani 1 d . . 
N1 N 0.0992(5) 0.1287(2) 0.6460(5) 0.046(2) Uani 1 d D . 
H1A H 0.0771(5) 0.1279(2) 0.6781(5) 0.055 Uiso 1 calc R . 
N2 N 0.1049(11) 0.1487(12) 0.5105(11) 0.087(17) Uani 0.60 d PD 1 
H2A H 0.0877(11) 0.1639(12) 0.4681(11) 0.104 Uiso 0.60 calc PR 1 
N3 N -0.0274(6) 0.1181(3) 0.4158(6) 0.057(2) Uani 1 d . . 
H3A H -0.0077(6) 0.1277(3) 0.3860(6) 0.069 Uiso 1 calc R . 
N4 N -0.0483(5) 0.1066(2) 0.5464(5) 0.044(2) Uani 1 d . . 
H4A H -0.0388(5) 0.1064(2) 0.5987(5) 0.053 Uiso 1 calc R . 
N5 N 0.2137(9) 0.1357(7) 0.6375(10) 0.065(5) Uani 0.60 d PD 1 
H5B H 0.2644(9) 0.1321(7) 0.6644(10) 0.078 Uiso 0.60 calc PR 1 
N6 N 0.2341(10) 0.1558(7) 0.5314(12) 0.085(7) Uani 0.60 d PD 1 
H6B H 0.2177(10) 0.1669(7) 0.4831(12) 0.102 Uiso 0.60 calc PR 1 
H6C H 0.2842(10) 0.1521(7) 0.5640(12) 0.102 Uiso 0.60 calc PR 1 
N7 N -0.1341(6) 0.0885(2) 0.4098(5) 0.054(2) Uani 1 d . . 
H7B H -0.1764(6) 0.0760(2) 0.3781(5) 0.064 Uiso 1 calc R . 
N8 N -0.1259(8) 0.0956(4) 0.2899(6) 0.088(4) Uani 1 d . . 
H8B H -0.1036(8) 0.1034(4) 0.2609(6) 0.106 Uiso 1 calc R . 
H8C H -0.1705(8) 0.0839(4) 0.2646(6) 0.106 Uiso 1 calc R . 
C1 C 0.1744(7) 0.1318(3) 0.6844(7) 0.049(3) Uani 1 d D . 
C2 C 0.1822(10) 0.1444(7) 0.5555(11) 0.057(5) Uani 0.60 d PD 1 
C3 C -0.0917(8) 0.1015(3) 0.3730(7) 0.061(3) Uani 1 d . . 
C4 C -0.1154(6) 0.0937(2) 0.4931(6) 0.042(2) Uani 1 d . . 
N2' N 0.1108(18) 0.1443(17) 0.5115(13) 0.075(18) Uiso 0.40 d PD 2 
H2'A H 0.1034(18) 0.1425(17) 0.4600(13) 0.090 Uiso 0.40 calc PR 2 
N5' N 0.2102(15) 0.1518(7) 0.6488(13) 0.057(9) Uiso 0.40 d PD 2 
H5'A H 0.2577(15) 0.1596(7) 0.6818(13) 0.068 Uiso 0.40 calc PR 2 
N6' N 0.2271(17) 0.1796(8) 0.5490(19) 0.086(10) Uiso 0.40 d PD 2 
H6'A H 0.2167(17) 0.1825(8) 0.4968(19) 0.103 Uiso 0.40 calc PR 2 
H6'B H 0.2696(17) 0.1890(8) 0.5899(19) 0.103 Uiso 0.40 calc PR 2 
C2' C 0.1773(15) 0.1603(10) 0.5666(15) 0.066(12) Uiso 0.40 d PD 2 
C5 C 0.1188(4) 0.0433(2) 0.6702(4) 0.048(2) Uani 1 d G . 
H5A H 0.0853(4) 0.0587(2) 0.6801(4) 0.058 Uiso 1 calc R . 
C6 C 0.0969(4) 0.0315(2) 0.5895(3) 0.069(4) Uani 1 d G . 
H6A H 0.0484(5) 0.0388(3) 0.5443(4) 0.082 Uiso 1 calc R . 
C7 C 0.1459(5) 0.0089(2) 0.5749(3) 0.073(4) Uani 1 d G . 
H7A H 0.1309(7) 0.0008(3) 0.5197(4) 0.088 Uiso 1 calc R . 
C8 C 0.2169(4) -0.0018(2) 0.6410(5) 0.069(4) Uani 1 d G . 
H8A H 0.2504(6) -0.0173(3) 0.6310(6) 0.083 Uiso 1 calc R . 
C9 C 0.2389(3) 0.0100(2) 0.7217(4) 0.061(3) Uani 1 d G . 
H9A H 0.2874(4) 0.0027(3) 0.7669(5) 0.073 Uiso 1 calc R . 
C10 C 0.1898(4) 0.0326(2) 0.7363(3) 0.046(2) Uani 1 d G . 
C11 C 0.3659(5) 0.0541(2) 0.8811(5) 0.065(3) Uani 1 d G . 
H11A H 0.3458(5) 0.0622(2) 0.8250(5) 0.078 Uiso 1 calc R . 
C12 C 0.4455(4) 0.0553(2) 0.9355(7) 0.087(5) Uani 1 d G . 
H12A H 0.4798(6) 0.0642(4) 0.9166(9) 0.105 Uiso 1 calc R . 
C13 C 0.4749(4) 0.0434(3) 1.0175(6) 0.099(6) Uani 1 d G . 
H13A H 0.5293(4) 0.0441(4) 1.0546(8) 0.119 Uiso 1 calc R . 
C14 C 0.4247(5) 0.0303(3) 1.0452(4) 0.086(5) Uani 1 d G . 
H14A H 0.4448(8) 0.0222(4) 1.1012(4) 0.103 Uiso 1 calc R . 
C15 C 0.3451(5) 0.0291(2) 0.9908(5) 0.071(4) Uani 1 d G . 
H15A H 0.3107(7) 0.0202(3) 1.0097(7) 0.085 Uiso 1 calc R . 
C16 C 0.3157(3) 0.0410(2) 0.9088(4) 0.050(3) Uani 1 d G . 
C17 C 0.2006(4) -0.0269(2) 0.8873(5) 0.060(3) Uani 1 d G . 
H17A H 0.2527(4) -0.0297(2) 0.8978(5) 0.071 Uiso 1 calc R . 
C18 C 0.1604(5) -0.05653(13) 0.8947(5) 0.074(4) Uani 1 d G . 
H18A H 0.1850(7) -0.07958(15) 0.9102(7) 0.088 Uiso 1 calc R . 
C19 C 0.0841(5) -0.0524(2) 0.8793(5) 0.079(4) Uani 1 d G . 
H19A H 0.0566(7) -0.0727(2) 0.8843(7) 0.095 Uiso 1 calc R . 
C20 C 0.0481(4) -0.0187(2) 0.8565(5) 0.067(3) Uani 1 d G . 
H20A H -0.0040(4) -0.0159(3) 0.8460(7) 0.080 Uiso 1 calc R . 
C21 C 0.0883(4) 0.01090(15) 0.8492(4) 0.050(3) Uani 1 d G . 
H21A H 0.0636(5) 0.0339(2) 0.8336(6) 0.060 Uiso 1 calc R . 
C22 C 0.1645(4) 0.00681(13) 0.8646(4) 0.048(3) Uani 1 d G . 
C23 C 0.1096(5) 0.2024(2) 0.9648(4) 0.064(3) Uani 1 d G . 
H23A H 0.0892(5) 0.2111(2) 0.9092(4) 0.076 Uiso 1 calc R . 
C24 C 0.0777(4) 0.2140(2) 1.0144(6) 0.086(4) Uani 1 d G . 
H24A H 0.0355(6) 0.2306(3) 0.9926(8) 0.104 Uiso 1 calc R . 
C25 C 0.1076(5) 0.2012(2) 1.0958(6) 0.082(4) Uani 1 d G . 
H25A H 0.0858(7) 0.2091(3) 1.1297(7) 0.099 Uiso 1 calc R . 
C26 C 0.1694(5) 0.1768(2) 1.1277(4) 0.069(4) Uani 1 d G . 
H26A H 0.1898(7) 0.1681(3) 1.1833(4) 0.083 Uiso 1 calc R . 
C27 C 0.2013(4) 0.1653(2) 1.0781(4) 0.055(3) Uani 1 d G . 
H27A H 0.2435(5) 0.1486(2) 1.0999(6) 0.066 Uiso 1 calc R . 
C28 C 0.1714(4) 0.1780(2) 0.9967(4) 0.050(3) Uani 1 d G . 
C29 C 0.3443(4) 0.1968(2) 1.0561(5) 0.053(3) Uani 1 d G . 
H29A H 0.3089(4) 0.2147(2) 1.0550(5) 0.063 Uiso 1 calc R . 
C30 C 0.4232(4) 0.2000(2) 1.1121(5) 0.072(4) Uani 1 d G . 
H30A H 0.4419(5) 0.2201(2) 1.1492(6) 0.086 Uiso 1 calc R . 
C31 C 0.4750(3) 0.1738(2) 1.1137(5) 0.078(4) Uani 1 d G . 
H31A H 0.5289(3) 0.1760(3) 1.1519(8) 0.093 Uiso 1 calc R . 
C32 C 0.4477(3) 0.1444(2) 1.0594(6) 0.080(4) Uani 1 d G . 
H32A H 0.4831(5) 0.1265(3) 1.0605(8) 0.096 Uiso 1 calc R . 
C33 C 0.3687(4) 0.1411(2) 1.0034(5) 0.058(3) Uani 1 d G . 
H33A H 0.3501(5) 0.1210(2) 0.9663(7) 0.069 Uiso 1 calc R . 
C34 C 0.3170(3) 0.1673(2) 1.0018(4) 0.049(3) Uani 1 d G . 
C35 C 0.2326(3) 0.2253(2) 0.8548(4) 0.060(3) Uani 1 d G . 
H35A H 0.2831(3) 0.2274(2) 0.9017(4) 0.072 Uiso 1 calc R . 
C36 C 0.2079(5) 0.2503(2) 0.7898(5) 0.078(4) Uani 1 d G . 
H36A H 0.2415(6) 0.2694(3) 0.7923(7) 0.094 Uiso 1 calc R . 
C37 C 0.1340(5) 0.2473(2) 0.7211(5) 0.092(5) Uani 1 d G . 
H37A H 0.1171(7) 0.2643(3) 0.6767(6) 0.110 Uiso 1 calc R . 
C38 C 0.0849(4) 0.2193(2) 0.7174(4) 0.076(4) Uani 1 d G . 
H38A H 0.0344(5) 0.2172(3) 0.6705(6) 0.091 Uiso 1 calc R . 
C39 C 0.1096(4) 0.1943(2) 0.7824(5) 0.056(3) Uani 1 d G . 
H39A H 0.0761(5) 0.1752(2) 0.7798(6) 0.067 Uiso 1 calc R . 
C40 C 0.1835(4) 0.1973(2) 0.8510(4) 0.046(2) Uani 1 d G . 
Cl1 Cl 0.0000 0.10621(9) 0.7500 0.0430(7) Uani 1 d S . 
Cl2 Cl 0.3190(5) -0.1377(3) 0.8937(5) 0.091(3) Uani 0.50 d P 1 
O21 O 0.2484(16) -0.1418(8) 0.8795(16) 0.111(5) Uani 0.50 d PU 1 
O22 O 0.3350(16) -0.1520(8) 0.8361(17) 0.121(5) Uani 0.50 d PU 1 
O23 O 0.3699(18) -0.1408(9) 0.9767(19) 0.129(6) Uani 0.50 d PU 1 
O24 O 0.3321(25) -0.1182(11) 0.9070(27) 0.131(6) Uani 0.50 d PU 1 
Cl3 Cl 0.0000 -0.1623(3) 0.7500 0.137(3) Uani 1 d SU . 
O31 O -0.0422(16) -0.1376(7) 0.7065(16) 0.240(10) Uani 1 d U . 
O32 O -0.0092(16) -0.1834(7) 0.8071(14) 0.228(9) Uani 1 d U . 
Cl4 Cl 0.2937(8) -0.0848(4) 0.7151(9) 0.166(5) Uani 0.50 d PU 2 
O41 O 0.3168(18) -0.0923(10) 0.8699(20) 0.132(6) Uani 0.50 d PU 2 
O42 O 0.3750(20) -0.0965(10) 0.6997(21) 0.148(6) Uani 0.50 d PU 2 
O43 O 0.3819(21) -0.0658(10) 0.7414(22) 0.154(7) Uani 0.50 d PU 2 
O44 O 0.3424(19) -0.0867(9) 0.7836(20) 0.133(6) Uani 0.50 d PU 2 
O71 O 0.6276(17) 0.1641(11) 0.7766(25) 0.161(13) Uani 0.50 d PU . 
O72 O 0.6282(21) 0.1263(12) 0.8226(24) 0.163(13) Uani 0.50 d PU . 
O73 O 0.6484(24) 0.0683(11) 0.8762(26) 0.177(14) Uani 0.50 d PU . 
C74 C 0.5445(29) 0.1644(13) 0.6521(36) 0.142(16) Uani 0.50 d PU . 
C75 C 0.5919(34) 0.1980(16) 0.6721(43) 0.166(20) Uani 0.50 d PU . 
C76 C 0.5900(40) 0.0881(19) 0.7930(43) 0.179(22) Uani 0.50 d PU . 
C77 C 0.6134(41) 0.2445(20) 0.8705(46) 0.176(25) Uiso 0.45 d P . 
C78 C 0.5976(45) 0.2451(21) 0.9516(49) 0.168(26) Uiso 0.40 d P . 
C79 C 0.5953(39) 0.0985(18) 0.8727(42) 0.122(19) Uiso 0.35 d P . 
C80 C 0.6847(57) 0.2615(27) 0.8487(61) 0.161(33) Uiso 0.30 d P . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Pd 0.0385(4) 0.0290(3) 0.0369(4) -0.0045(3) 0.0179(3) -0.0032(3) 
Ni 0.0560(11) 0.0535(10) 0.0458(9) 0.0165(7) 0.0314(8) 0.0124(8) 
S1 0.0460(14) 0.0443(12) 0.0530(14) -0.0028(10) 0.0275(12) -0.0081(10) 
S2 0.059(2) 0.0400(12) 0.0353(11) -0.0028(9) 0.0220(11) -0.0076(10) 
P1 0.0488(15) 0.0287(10) 0.0365(12) -0.0044(8) 0.0198(11) -0.0007(9) 
P2 0.0436(14) 0.0288(11) 0.0488(13) -0.0079(9) 0.0203(11) -0.0043(9) 
N1 0.048(6) 0.046(4) 0.048(5) 0.002(3) 0.027(4) -0.001(4) 
N2 0.080(18) 0.127(30) 0.062(15) 0.069(16) 0.041(12) 0.000(13) 
N3 0.072(7) 0.069(6) 0.049(5) 0.018(4) 0.043(5) 0.024(5) 
N4 0.059(5) 0.042(4) 0.032(4) 0.006(3) 0.023(4) 0.007(4) 
N5 0.054(11) 0.094(17) 0.062(11) 0.010(10) 0.040(9) -0.001(10) 
N6 0.069(13) 0.142(21) 0.079(13) 0.032(13) 0.063(11) -0.004(12) 
N7 0.072(6) 0.056(5) 0.038(4) 0.004(4) 0.030(4) 0.005(4) 
N8 0.105(10) 0.123(11) 0.046(6) -0.003(6) 0.044(6) 0.012(8) 
C1 0.058(7) 0.045(5) 0.055(6) 0.009(4) 0.036(6) -0.001(5) 
C2 0.063(15) 0.065(14) 0.064(13) 0.002(10) 0.049(12) 0.003(10) 
C3 0.075(9) 0.065(7) 0.045(6) 0.008(5) 0.031(6) 0.025(7) 
C4 0.067(7) 0.029(4) 0.042(5) 0.005(4) 0.035(5) 0.006(4) 
C5 0.058(7) 0.038(5) 0.046(5) 0.002(4) 0.023(5) 0.005(4) 
C6 0.107(11) 0.048(6) 0.035(5) 0.004(4) 0.021(6) 0.008(6) 
C7 0.123(12) 0.050(6) 0.043(6) -0.010(5) 0.037(7) -0.002(7) 
C8 0.097(10) 0.061(7) 0.072(8) -0.021(6) 0.059(8) -0.004(7) 
C9 0.070(8) 0.049(6) 0.070(7) -0.011(5) 0.039(6) -0.006(5) 
C10 0.069(7) 0.033(5) 0.039(5) -0.006(4) 0.029(5) -0.005(4) 
C11 0.045(7) 0.059(7) 0.082(8) -0.014(6) 0.024(6) -0.004(5) 
C12 0.044(8) 0.074(9) 0.131(14) -0.021(9) 0.031(8) -0.001(6) 
C13 0.049(9) 0.095(11) 0.119(14) -0.034(10) 0.012(9) 0.016(8) 
C14 0.072(10) 0.089(10) 0.058(8) -0.020(7) 0.000(7) 0.019(8) 
C15 0.077(9) 0.065(7) 0.056(7) -0.006(6) 0.020(6) 0.016(6) 
C16 0.050(6) 0.036(5) 0.059(6) -0.017(4) 0.024(5) 0.005(4) 
C17 0.092(9) 0.035(5) 0.056(7) -0.003(4) 0.039(6) -0.001(5) 
C18 0.141(14) 0.031(5) 0.065(7) -0.002(5) 0.063(9) -0.002(6) 
C19 0.128(13) 0.053(7) 0.061(7) -0.005(6) 0.049(8) -0.035(8) 
C20 0.080(9) 0.064(7) 0.048(6) 0.000(5) 0.025(6) -0.024(6) 
C21 0.056(7) 0.050(6) 0.039(5) 0.004(4) 0.019(5) -0.009(5) 
C22 0.076(8) 0.033(5) 0.035(5) -0.003(4) 0.026(5) -0.003(4) 
C23 0.063(8) 0.060(7) 0.074(8) -0.014(6) 0.039(7) -0.002(6) 
C24 0.091(11) 0.072(9) 0.104(12) -0.015(8) 0.053(10) 0.009(8) 
C25 0.107(12) 0.065(8) 0.104(11) -0.030(8) 0.074(10) -0.018(8) 
C26 0.089(10) 0.057(7) 0.085(9) -0.027(6) 0.060(8) -0.026(7) 
C27 0.063(7) 0.047(6) 0.061(7) -0.019(5) 0.034(6) -0.017(5) 
C28 0.048(6) 0.038(5) 0.068(7) -0.025(5) 0.031(5) -0.016(4) 
C29 0.043(6) 0.040(5) 0.066(7) -0.009(5) 0.019(5) -0.005(4) 
C30 0.066(8) 0.050(6) 0.064(8) -0.016(5) 0.003(6) -0.007(6) 
C31 0.045(7) 0.064(7) 0.088(9) -0.014(7) 0.004(6) -0.009(6) 
C32 0.049(8) 0.073(8) 0.108(11) -0.023(8) 0.029(7) 0.010(6) 
C33 0.036(6) 0.058(6) 0.073(7) -0.017(5) 0.022(5) -0.006(5) 
C34 0.052(6) 0.036(5) 0.050(6) -0.011(4) 0.017(5) -0.012(4) 
C35 0.065(8) 0.041(5) 0.060(7) -0.002(5) 0.019(6) -0.016(5) 
C36 0.095(11) 0.048(6) 0.078(9) 0.002(6) 0.031(8) -0.021(7) 
C37 0.106(12) 0.050(7) 0.095(11) 0.023(7) 0.028(9) 0.001(7) 
C38 0.059(8) 0.063(7) 0.079(9) 0.015(6) 0.013(7) -0.004(6) 
C39 0.043(6) 0.053(6) 0.075(7) 0.001(5) 0.029(6) -0.005(5) 
C40 0.040(6) 0.034(5) 0.055(6) -0.005(4) 0.015(5) 0.002(4) 
Cl1 0.046(2) 0.044(2) 0.0396(15) 0.000 0.0216(13) 0.000 
Cl2 0.071(5) 0.158(8) 0.058(4) 0.027(5) 0.041(4) 0.043(5) 
O21 0.119(9) 0.138(9) 0.104(8) 0.005(8) 0.076(7) 0.024(8) 
O22 0.121(8) 0.144(9) 0.118(8) -0.008(7) 0.074(7) 0.033(7) 
O23 0.128(9) 0.153(10) 0.112(9) 0.005(8) 0.063(8) 0.023(8) 
O24 0.130(9) 0.145(9) 0.123(9) -0.003(8) 0.066(7) 0.026(8) 
Cl3 0.151(7) 0.195(8) 0.092(4) 0.000 0.080(5) 0.000 
O31 0.274(18) 0.251(17) 0.229(17) 0.051(13) 0.149(14) 0.058(14) 
O32 0.325(19) 0.239(17) 0.184(14) 0.059(13) 0.174(14) -0.012(15) 
Cl4 0.135(9) 0.165(10) 0.128(8) 0.040(8) 0.008(7) 0.001(8) 
O41 0.133(8) 0.144(9) 0.124(8) -0.002(8) 0.066(7) 0.020(8) 
O42 0.143(9) 0.154(10) 0.137(9) -0.008(9) 0.060(8) 0.014(9) 
O43 0.150(10) 0.157(10) 0.139(10) -0.003(9) 0.058(8) 0.020(9) 
O44 0.126(8) 0.145(9) 0.124(8) -0.011(8) 0.057(7) 0.027(8) 
O71 0.100(18) 0.205(28) 0.213(29) -0.001(23) 0.104(20) 0.020(18) 
O72 0.142(18) 0.195(21) 0.170(20) -0.021(16) 0.088(15) 0.023(15) 
O73 0.177(21) 0.156(20) 0.175(21) 0.013(16) 0.067(15) 0.029(16) 
C74 0.128(28) 0.108(25) 0.185(34) -0.004(24) 0.071(25) 0.010(22) 
C75 0.158(32) 0.169(35) 0.236(39) 0.023(28) 0.146(30) -0.003(26) 
C76 0.182(28) 0.172(28) 0.183(28) -0.016(19) 0.088(19) -0.011(19) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

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 
Pd S2 2.320(2) 2_556 ? 
Pd S1 2.332(3) . ? 
Pd P1 2.341(2) . ? 
Pd P2 2.351(2) . ? 
Ni N2 1.846(13) . ? 
Ni N3 1.851(10) . ? 
Ni N4 1.867(9) . ? 
Ni N2' 1.87(2) . ? 
Ni N1 1.885(8) . ? 
S1 C1 1.715(11) . ? 
S2 C4 1.721(11) . ? 
S2 Pd 2.320(2) 2_556 ? 
P1 C10 1.813(5) . ? 
P1 C22 1.821(5) . ? 
P1 C16 1.833(6) . ? 
P2 C40 1.820(5) . ? 
P2 C28 1.821(6) . ? 
P2 C34 1.837(5) . ? 
N1 C1 1.297(14) . ? 
N2 C2 1.34(2) . ? 
N3 C3 1.27(2) . ? 
N4 C4 1.291(13) . ? 
N5 C2 1.35(2) . ? 
N5 C1 1.41(2) . ? 
N6 C2 1.36(2) . ? 
N7 C3 1.38(2) . ? 
N7 C4 1.393(12) . ? 
N8 C3 1.35(2) . ? 
C1 N5' 1.38(2) . ? 
N2' C2' 1.34(3) . ? 
N5' C2' 1.35(2) . ? 
N6' C2' 1.36(3) . ? 
C5 C6 1.39 . ? 
C5 C10 1.39 . ? 
C6 C7 1.39 . ? 
C7 C8 1.39 . ? 
C8 C9 1.39 . ? 
C9 C10 1.39 . ? 
C11 C12 1.39 . ? 
C11 C16 1.39 . ? 
C12 C13 1.39 . ? 
C13 C14 1.39 . ? 
C14 C15 1.39 . ? 
C15 C16 1.39 . ? 
C17 C18 1.39 . ? 
C17 C22 1.39 . ? 
C18 C19 1.39 . ? 
C19 C20 1.39 . ? 
C20 C21 1.39 . ? 
C21 C22 1.39 . ? 
C23 C24 1.39 . ? 
C23 C28 1.39 . ? 
C24 C25 1.39 . ? 
C25 C26 1.39 . ? 
C26 C27 1.39 . ? 
C27 C28 1.39 . ? 
C29 C30 1.39 . ? 
C29 C34 1.39 . ? 
C30 C31 1.39 . ? 
C31 C32 1.39 . ? 
C32 C33 1.39 . ? 
C33 C34 1.39 . ? 
C35 C36 1.39 . ? 
C35 C40 1.39 . ? 
C36 C37 1.39 . ? 
C37 C38 1.39 . ? 
C38 C39 1.39 . ? 
C39 C40 1.39 . ? 
Cl2 O24 0.76(4) . ? 
Cl2 O21 1.29(3) . ? 
Cl2 O22 1.34(3) . ? 
Cl2 O23 1.36(3) . ? 
O21 O24 1.71(5) . ? 
O22 O24 1.81(4) . ? 
O23 O24 1.40(5) . ? 
Cl3 O31 1.23(2) . ? 
Cl3 O31 1.23(2) 2_556 ? 
Cl3 O32 1.38(2) 2_556 ? 
Cl3 O32 1.38(2) . ? 
O31 O31 1.65(5) 2_556 ? 
Cl4 O44 1.15(3) . ? 
Cl4 O43 1.71(4) . ? 
Cl4 O42 1.80(4) . ? 
O42 O43 1.33(4) . ? 
O43 O44 1.53(5) . ? 
O71 O72 1.62(5) . ? 
O72 C76 1.56(7) . ? 
O72 C79 1.69(8) . ? 
O73 C79 1.50(7) . ? 
O73 C76 1.57(7) . ? 
C74 C75 1.48(7) . ? 
C76 C79 1.46(9) . ? 
C77 C78 1.65(10) . ? 
C77 C80 1.74(11) . ? 

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 
S2 Pd S1 157.14(10) 2_556 . ? 
S2 Pd P1 86.15(8) 2_556 . ? 
S1 Pd P1 88.02(9) . . ? 
S2 Pd P2 91.97(9) 2_556 . ? 
S1 Pd P2 86.22(9) . . ? 
P1 Pd P2 160.48(9) . . ? 
N2 Ni N3 88.7(7) . . ? 
N2 Ni N4 174.0(13) . . ? 
N3 Ni N4 90.3(4) . . ? 
N3 Ni N2' 88.7(8) . . ? 
N4 Ni N2' 179.1(7) . . ? 
N2 Ni N1 89.7(6) . . ? 
N3 Ni N1 173.4(4) . . ? 
N4 Ni N1 91.9(4) . . ? 
N2' Ni N1 89.0(7) . . ? 
C1 S1 Pd 116.9(4) . . ? 
C4 S2 Pd 113.6(3) . 2_556 ? 
C10 P1 C22 99.8(3) . . ? 
C10 P1 C16 107.2(3) . . ? 
C22 P1 C16 107.8(3) . . ? 
C10 P1 Pd 121.1(2) . . ? 
C22 P1 Pd 119.3(2) . . ? 
C16 P1 Pd 100.9(2) . . ? 
C40 P2 C28 103.9(4) . . ? 
C40 P2 C34 107.6(3) . . ? 
C28 P2 C34 101.8(3) . . ? 
C40 P2 Pd 111.5(2) . . ? 
C28 P2 Pd 122.2(3) . . ? 
C34 P2 Pd 108.8(2) . . ? 
C1 N1 Ni 127.9(7) . . ? 
C2 N2 Ni 125.6(16) . . ? 
C3 N3 Ni 131.2(8) . . ? 
C4 N4 Ni 130.2(7) . . ? 
C2 N5 C1 127.0(15) . . ? 
C3 N7 C4 125.2(10) . . ? 
N1 C1 N5' 119.8(14) . . ? 
N1 C1 N5 119.5(11) . . ? 
N1 C1 S1 128.8(8) . . ? 
N5' C1 S1 108.9(12) . . ? 
N5 C1 S1 110.9(10) . . ? 
N2 C2 N5 119.1(14) . . ? 
N2 C2 N6 124.6(16) . . ? 
N5 C2 N6 114.6(16) . . ? 
N3 C3 N8 125.2(13) . . ? 
N3 C3 N7 121.2(10) . . ? 
N8 C3 N7 113.6(13) . . ? 
N4 C4 N7 120.7(9) . . ? 
N4 C4 S2 128.9(7) . . ? 
N7 C4 S2 110.4(8) . . ? 
C2' N2' Ni 128.3(19) . . ? 
C2' N5' C1 124.5(20) . . ? 
N2' C2' N5' 120.3(21) . . ? 
N2' C2' N6' 126.9(22) . . ? 
N5' C2' N6' 111.5(20) . . ? 
C6 C5 C10 120.0 . . ? 
C5 C6 C7 120.0 . . ? 
C8 C7 C6 120.0 . . ? 
C9 C8 C7 120.0 . . ? 
C8 C9 C10 120.0 . . ? 
C9 C10 C5 120.0 . . ? 
C9 C10 P1 122.0(4) . . ? 
C5 C10 P1 117.7(4) . . ? 
C12 C11 C16 120.0 . . ? 
C11 C12 C13 120.0 . . ? 
C14 C13 C12 120.0 . . ? 
C13 C14 C15 120.0 . . ? 
C14 C15 C16 120.0 . . ? 
C15 C16 C11 120.0 . . ? 
C15 C16 P1 119.8(5) . . ? 
C11 C16 P1 119.7(5) . . ? 
C18 C17 C22 120.0 . . ? 
C19 C18 C17 120.0 . . ? 
C20 C19 C18 120.0 . . ? 
C19 C20 C21 120.0 . . ? 
C20 C21 C22 120.0 . . ? 
C21 C22 C17 120.0 . . ? 
C21 C22 P1 118.1(4) . . ? 
C17 C22 P1 121.4(4) . . ? 
C24 C23 C28 120.0 . . ? 
C23 C24 C25 120.0 . . ? 
C26 C25 C24 120.0 . . ? 
C27 C26 C25 120.0 . . ? 
C26 C27 C28 120.0 . . ? 
C27 C28 C23 120.0 . . ? 
C27 C28 P2 120.1(4) . . ? 
C23 C28 P2 119.9(4) . . ? 
C30 C29 C34 120.0 . . ? 
C29 C30 C31 120.0 . . ? 
C32 C31 C30 120.0 . . ? 
C31 C32 C33 120.0 . . ? 
C34 C33 C32 120.0 . . ? 
C33 C34 C29 120.0 . . ? 
C33 C34 P2 120.3(4) . . ? 
C29 C34 P2 119.6(4) . . ? 
C36 C35 C40 120.0 . . ? 
C37 C36 C35 120.0 . . ? 
C36 C37 C38 120.0 . . ? 
C39 C38 C37 120.0 . . ? 
C40 C39 C38 120.0 . . ? 
C39 C40 C35 120.0 . . ? 
C39 C40 P2 116.9(4) . . ? 
C35 C40 P2 123.1(4) . . ? 
O24 Cl2 O21 110.0(36) . . ? 
O24 Cl2 O22 116.6(38) . . ? 
O21 Cl2 O22 115.5(19) . . ? 
O24 Cl2 O23 76.7(37) . . ? 
O21 Cl2 O23 110.9(17) . . ? 
O22 Cl2 O23 121.0(18) . . ? 
Cl2 O21 O24 24.8(14) . . ? 
Cl2 O22 O24 22.1(16) . . ? 
Cl2 O23 O24 32.1(17) . . ? 
Cl2 O24 O23 71.2(38) . . ? 
Cl2 O24 O21 45.2(29) . . ? 
O23 O24 O21 88.7(30) . . ? 
Cl2 O24 O22 41.3(26) . . ? 
O23 O24 O22 93.1(26) . . ? 
O21 O24 O22 78.2(21) . . ? 
O31 Cl3 O31 84.5(29) . 2_556 ? 
O31 Cl3 O32 102.9(16) . 2_556 ? 
O31 Cl3 O32 127.7(17) 2_556 2_556 ? 
O31 Cl3 O32 127.7(17) . . ? 
O31 Cl3 O32 102.9(16) 2_556 . ? 
O32 Cl3 O32 111.3(24) 2_556 . ? 
Cl3 O31 O31 47.7(14) . 2_556 ? 
O44 Cl4 O43 61.3(21) . . ? 
O44 Cl4 O42 79.6(21) . . ? 
O43 Cl4 O42 44.6(15) . . ? 
O43 O42 Cl4 64.0(23) . . ? 
O42 O43 O44 85.7(30) . . ? 
O42 O43 Cl4 71.4(25) . . ? 
O44 O43 Cl4 41.3(16) . . ? 
Cl4 O44 O43 77.4(25) . . ? 
C76 O72 O71 135.4(42) . . ? 
C76 O72 C79 53.0(35) . . ? 
O71 O72 C79 152.6(34) . . ? 
C79 O73 C76 56.5(35) . . ? 
C79 C76 O72 68.1(41) . . ? 
C79 C76 O73 59.3(39) . . ? 
O72 C76 O73 94.5(44) . . ? 
C78 C77 C80 135.7(64) . . ? 
C76 C79 O73 64.1(41) . . ? 
C76 C79 O72 58.9(38) . . ? 
O73 C79 O72 91.9(43) . . ? 

_refine_diff_density_max    0.776 
_refine_diff_density_min   -0.855 
_refine_diff_density_rms    0.131 


data_RV0105 (compound 2)

_database_code_CSD	162412


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum 
; 

'C94 H122 Br1.50 Cl2.50 N16 Ni2 O17 P4 Pd2 S4' 
; 
_chemical_formula_weight          2538.91 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'N'  'N'   0.0311   0.0180 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0492   0.0322 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.2955   0.4335 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.3331   0.5567 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.3639   0.7018 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Br'  'Br'  -0.6763   1.2805 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Ni'  'Ni'  -3.0029   0.5091 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Pd'  'Pd'   0.1215   3.9337 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    13.021(3) 
_cell_length_b                    13.941(2) 
_cell_length_c                    31.507(5) 
_cell_angle_alpha                 101.34(2) 
_cell_angle_beta                  98.820(12) 
_cell_angle_gamma                 92.442(11) 
_cell_volume                      5525.7(16) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     193(2) 
_cell_measurement_reflns_used     23 
_cell_measurement_theta_min       10.93 
_cell_measurement_theta_max       25.05 

_exptl_crystal_description        'prismatic needles' 
_exptl_crystal_colour             Yellow 
_exptl_crystal_size_max           0.87 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.526 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2602 
_exptl_absorpt_coefficient_mu     5.975 
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.0572
_exptl_absorpt_correction_T_max   0.4892 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       193(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             15480 
_diffrn_reflns_av_R_equivalents   0.1276 
_diffrn_reflns_av_sigmaI/netI     0.0685 
_diffrn_reflns_limit_h_min        -3 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -34 
_diffrn_reflns_limit_l_max        33 
_diffrn_reflns_theta_min          1.45 
_diffrn_reflns_theta_max          56.99 
_reflns_number_total              14702 
_reflns_number_observed           10444 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 1408 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R 
are based on F, with F set to zero for negative F^2^. The observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme 
'calc w=1/[\s^2^(Fo^2^)+(0.1613P)^2^+8.4620P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          13294 
_refine_ls_number_parameters      1177 
_refine_ls_number_restraints      177 
_refine_ls_R_factor_all           0.1201 
_refine_ls_R_factor_obs           0.0821 
_refine_ls_wR_factor_all          0.2877 
_refine_ls_wR_factor_obs          0.2154 
_refine_ls_goodness_of_fit_all    1.036 
_refine_ls_goodness_of_fit_obs    1.075 
_refine_ls_restrained_S_all       1.208 
_refine_ls_restrained_S_obs       1.083 
_refine_ls_shift/esd_max          -0.141 
_refine_ls_shift/esd_mean         0.003 

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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Pd1 Pd 0.70030(6) 0.11717(5) 0.84937(2) 0.0487(2) Uani 1 d . . 
Pd2 Pd 0.60410(6) -0.15583(5) 0.66429(2) 0.0445(2) Uani 1 d . . 
Ni1 Ni 0.42655(15) 0.19010(12) 0.71122(6) 0.0542(5) Uani 1 d . . 
Ni2 Ni 0.89408(14) -0.22178(11) 0.79951(6) 0.0505(4) Uani 1 d . . 
S1 S 0.6512(2) 0.2713(2) 0.83899(9) 0.0563(7) Uani 1 d . . 
S2 S 0.7686(2) 0.0132(2) 0.89504(9) 0.0576(7) Uani 1 d . . 
S3 S 0.4368(2) -0.1203(2) 0.63575(9) 0.0520(6) Uani 1 d . . 
S4 S 0.7499(2) -0.2465(2) 0.65724(8) 0.0518(6) Uani 1 d . . 
P1 P 0.5391(2) 0.0824(2) 0.86946(9) 0.0504(6) Uani 1 d . . 
P2 P 0.8700(2) 0.1803(2) 0.85051(10) 0.0584(7) Uani 1 d . . 
P3 P 0.6792(2) -0.0554(2) 0.62334(9) 0.0497(6) Uani 1 d . . 
P4 P 0.5142(2) -0.2876(2) 0.68249(8) 0.0460(6) Uani 1 d . . 
N1 N 0.5347(7) 0.2013(5) 0.7586(3) 0.048(2) Uani 1 d . . 
H1A H 0.5769(7) 0.1535(5) 0.7567(3) 0.058 Uiso 1 calc R . 
N2 N 0.4011(8) 0.3200(6) 0.7308(4) 0.069(3) Uani 1 d . . 
H2A H 0.3599(8) 0.3450(6) 0.7116(4) 0.082 Uiso 1 calc R . 
N3 N 0.3178(8) 0.1815(7) 0.6652(3) 0.066(3) Uani 1 d . . 
H3A H 0.2836(8) 0.2348(7) 0.6664(3) 0.079 Uiso 1 calc R . 
N4 N 0.4493(7) 0.0584(6) 0.6900(3) 0.048(2) Uani 1 d . . 
H4A H 0.4964(7) 0.0339(6) 0.7072(3) 0.058 Uiso 1 calc R . 
N5 N 0.5055(8) 0.3538(6) 0.7980(3) 0.060(2) Uani 1 d . . 
H5A H 0.5216(8) 0.3956(6) 0.8233(3) 0.072 Uiso 1 calc R . 
N6 N 0.3948(10) 0.4672(8) 0.7798(4) 0.090(4) Uani 1 d . . 
H6A H 0.3445(10) 0.4866(8) 0.7621(4) 0.108 Uiso 1 calc R . 
H6B H 0.4201(10) 0.5050(8) 0.8054(4) 0.108 Uiso 1 calc R . 
N7 N 0.3238(8) 0.0256(6) 0.6279(3) 0.060(2) Uani 1 d . . 
H7A H 0.2935(8) -0.0195(6) 0.6054(3) 0.072 Uiso 1 calc R . 
N8 N 0.2065(9) 0.1218(8) 0.5997(3) 0.073(3) Uani 1 d . . 
H8A H 0.1753(9) 0.1765(8) 0.5995(3) 0.088 Uiso 1 calc R . 
H8B H 0.1877(9) 0.0706(8) 0.5781(3) 0.088 Uiso 1 calc R . 
C1 C 0.5564(8) 0.2685(6) 0.7934(3) 0.043(2) Uani 1 d . . 
C2 C 0.4333(11) 0.3795(8) 0.7675(4) 0.064(3) Uani 1 d . . 
C3 C 0.2839(9) 0.1164(8) 0.6332(4) 0.060(3) Uani 1 d . . 
C4 C 0.4081(8) -0.0010(7) 0.6552(3) 0.049(2) Uani 1 d . . 
N11 N 0.8237(7) -0.1202(6) 0.8287(3) 0.053(2) Uani 1 d . . 
H11A H 0.7762(7) -0.0956(6) 0.8117(3) 0.064 Uiso 1 calc R . 
N12 N 0.9617(9) -0.2405(7) 0.8523(3) 0.075(3) Uani 1 d . . 
H12A H 0.9992(9) -0.2918(7) 0.8505(3) 0.090 Uiso 1 calc R . 
N13 N 0.9648(7) -0.3235(6) 0.7717(3) 0.053(2) Uani 1 d . . 
H13A H 1.0137(7) -0.3454(6) 0.7890(3) 0.063 Uiso 1 calc R . 
N14 N 0.8264(6) -0.2054(6) 0.7450(3) 0.048(2) Uani 1 d . . 
H14A H 0.7924(6) -0.1520(6) 0.7457(3) 0.057 Uiso 1 calc R . 
N15 N 0.9039(9) -0.1153(7) 0.9005(3) 0.071(3) Uani 1 d . . 
H15A H 0.9093(9) -0.0847(7) 0.9281(3) 0.086 Uiso 1 calc R . 
N16 N 1.0270(10) -0.2077(9) 0.9283(4) 0.092(4) Uani 1 d . . 
H16A H 1.0703(10) -0.2546(9) 0.9257(4) 0.111 Uiso 1 calc R . 
H16B H 1.0244(10) -0.1714(9) 0.9543(4) 0.111 Uiso 1 calc R . 
N17 N 0.8820(7) -0.3387(6) 0.7001(3) 0.055(2) Uani 1 d . . 
H17A H 0.8739(7) -0.3746(6) 0.6734(3) 0.066 Uiso 1 calc R . 
N18 N 1.0033(8) -0.4432(6) 0.7150(3) 0.063(3) Uani 1 d . . 
H18A H 1.0487(8) -0.4683(6) 0.7326(3) 0.075 Uiso 1 calc R . 
H18B H 0.9909(8) -0.4687(6) 0.6867(3) 0.075 Uiso 1 calc R . 
C11 C 0.8351(10) -0.0812(7) 0.8702(4) 0.059(3) Uani 1 d . . 
C12 C 0.9640(11) -0.1914(9) 0.8920(4) 0.072(4) Uani 1 d . . 
C13 C 0.9528(9) -0.3661(7) 0.7313(4) 0.054(3) Uani 1 d . . 
C14 C 0.8213(8) -0.2587(7) 0.7069(4) 0.051(2) Uani 1 d . . 
C21 C 0.3718(7) 0.2079(6) 0.8701(2) 0.086(4) Uani 1 d G . 
H21A H 0.3991(7) 0.2353(6) 0.9000(2) 0.104 Uiso 1 calc R . 
C22 C 0.2819(7) 0.2415(7) 0.8499(3) 0.109(6) Uani 1 d G . 
H22A H 0.2477(10) 0.2918(9) 0.8659(4) 0.130 Uiso 1 calc R . 
C23 C 0.2419(6) 0.2014(7) 0.8062(4) 0.093(4) Uani 1 d GU . 
H23A H 0.1805(8) 0.2244(10) 0.7923(5) 0.112 Uiso 1 calc R . 
C24 C 0.2919(7) 0.1278(7) 0.7827(2) 0.092(5) Uani 1 d G . 
H24A H 0.2647(10) 0.1004(9) 0.7528(3) 0.110 Uiso 1 calc R . 
C25 C 0.3819(6) 0.0942(5) 0.8029(2) 0.062(3) Uani 1 d G . 
H25A H 0.4161(9) 0.0439(7) 0.7868(3) 0.075 Uiso 1 calc R . 
C26 C 0.4218(5) 0.1342(5) 0.8466(2) 0.062(3) Uani 1 d G . 
C27 C 0.5388(5) -0.1231(5) 0.8460(2) 0.058(3) Uani 1 d G . 
H27A H 0.6016(5) -0.1121(5) 0.8352(2) 0.070 Uiso 1 calc R . 
C28 C 0.4975(6) -0.2183(4) 0.8429(3) 0.073(4) Uani 1 d G . 
H28A H 0.5320(8) -0.2724(5) 0.8299(4) 0.087 Uiso 1 calc R . 
C29 C 0.4056(6) -0.2343(4) 0.8586(3) 0.070(3) Uani 1 d G . 
H29A H 0.3774(8) -0.2993(4) 0.8565(4) 0.084 Uiso 1 calc R . 
C30 C 0.3550(5) -0.1551(5) 0.8776(2) 0.065(3) Uani 1 d G . 
H30A H 0.2922(6) -0.1660(7) 0.8884(4) 0.078 Uiso 1 calc R . 
C31 C 0.3963(5) -0.0599(4) 0.8807(2) 0.063(3) Uani 1 d G . 
H31A H 0.3617(7) -0.0057(5) 0.8936(3) 0.075 Uiso 1 calc R . 
C32 C 0.4882(5) -0.0439(3) 0.8649(2) 0.055(3) Uani 1 d G . 
C33 C 0.5711(8) 0.0752(4) 0.9589(2) 0.070(3) Uani 1 d G . 
H33A H 0.5581(8) 0.0061(4) 0.9496(2) 0.084 Uiso 1 calc R . 
C34 C 0.5978(8) 0.1168(5) 1.0034(2) 0.083(4) Uani 1 d G . 
H34A H 0.6030(13) 0.0761(7) 1.0244(3) 0.100 Uiso 1 calc R . 
C35 C 0.6168(9) 0.2179(5) 1.0170(2) 0.085(4) Uani 1 d G . 
H35A H 0.6351(13) 0.2463(7) 1.0474(2) 0.102 Uiso 1 calc R . 
C36 C 0.6092(9) 0.2774(4) 0.9863(2) 0.093(5) Uani 1 d G . 
H36A H 0.6222(13) 0.3465(4) 0.9956(3) 0.112 Uiso 1 calc R . 
C37 C 0.5825(9) 0.2358(4) 0.9418(2) 0.079(4) Uani 1 d G . 
H37A H 0.5773(13) 0.2764(6) 0.9208(3) 0.095 Uiso 1 calc R . 
C38 C 0.5635(8) 0.1347(5) 0.9282(2) 0.064(3) Uani 1 d G . 
C39 C 0.9455(9) 0.3368(6) 0.8166(3) 0.109(5) Uani 1 d GU . 
H39A H 0.9797(9) 0.3641(6) 0.8456(3) 0.131 Uiso 1 calc R . 
C40 C 0.9569(10) 0.3847(6) 0.7827(3) 0.134(7) Uani 1 d GU . 
H40A H 0.9989(14) 0.4447(9) 0.7885(5) 0.161 Uiso 1 calc R . 
C41 C 0.9067(9) 0.3449(7) 0.7402(3) 0.113(6) Uani 1 d GU . 
H41A H 0.9145(13) 0.3776(10) 0.7170(4) 0.135 Uiso 1 calc R . 
C42 C 0.8452(8) 0.2571(7) 0.7317(2) 0.078(4) Uani 1 d G . 
H42A H 0.8110(12) 0.2298(9) 0.7027(2) 0.093 Uiso 1 calc R . 
C43 C 0.8339(7) 0.2092(5) 0.7657(3) 0.078(4) Uani 1 d G . 
H43A H 0.7918(11) 0.1492(7) 0.7598(4) 0.093 Uiso 1 calc R . 
C44 C 0.8840(8) 0.2491(5) 0.8081(2) 0.067(3) Uani 1 d G . 
C45 C 0.9848(6) 0.0453(5) 0.8053(2) 0.064(3) Uani 1 d G . 
H45A H 0.9423(6) 0.0570(5) 0.7798(2) 0.077 Uiso 1 calc R . 
C46 C 1.0604(7) -0.0219(6) 0.8014(2) 0.070(3) Uani 1 d G . 
H46A H 1.0696(10) -0.0561(8) 0.7732(2) 0.084 Uiso 1 calc R . 
C47 C 1.1226(6) -0.0391(6) 0.8387(3) 0.079(4) Uani 1 d G . 
H47A H 1.1742(9) -0.0850(9) 0.8360(4) 0.095 Uiso 1 calc R . 
C48 C 1.1091(7) 0.0110(7) 0.8800(2) 0.100(5) Uani 1 d G . 
H48A H 1.1516(10) -0.0007(11) 0.9055(3) 0.120 Uiso 1 calc R . 
C49 C 1.0336(7) 0.0782(7) 0.8839(2) 0.080(4) Uani 1 d G . 
H49A H 1.0244(10) 0.1124(9) 0.9121(2) 0.096 Uiso 1 calc R . 
C50 C 0.9714(5) 0.0953(5) 0.8466(2) 0.058(3) Uani 1 d G . 
C51 C 0.8491(6) 0.2726(6) 0.9363(3) 0.077(4) Uani 1 d G . 
H51A H 0.7800(6) 0.2427(6) 0.9289(3) 0.093 Uiso 1 calc R . 
C52 C 0.8830(8) 0.3304(7) 0.9778(3) 0.094(5) Uani 1 d G . 
H52A H 0.8370(11) 0.3399(10) 0.9987(3) 0.113 Uiso 1 calc R . 
C53 C 0.9840(9) 0.3741(7) 0.9887(3) 0.105(6) Uani 1 d G . 
H53A H 1.0072(12) 0.4136(9) 1.0171(3) 0.126 Uiso 1 calc R . 
C54 C 1.0512(6) 0.3600(7) 0.9581(4) 0.116(7) Uani 1 d G . 
H54A H 1.1203(7) 0.3899(10) 0.9656(5) 0.140 Uiso 1 calc R . 
C55 C 1.0174(7) 0.3023(7) 0.9166(3) 0.087(4) Uani 1 d G . 
H55A H 1.0633(9) 0.2927(10) 0.8957(4) 0.104 Uiso 1 calc R . 
C56 C 0.9163(7) 0.2585(6) 0.9057(2) 0.074(4) Uani 1 d G . 
C57 C 0.5385(6) 0.0341(4) 0.5685(2) 0.061(3) Uani 1 d G . 
H57A H 0.5313(6) -0.0261(4) 0.5477(2) 0.073 Uiso 1 calc R . 
C58 C 0.4833(7) 0.1126(5) 0.5589(2) 0.075(4) Uani 1 d G . 
H58A H 0.4383(9) 0.1059(7) 0.5316(3) 0.090 Uiso 1 calc R . 
C59 C 0.4938(7) 0.2007(5) 0.5894(3) 0.076(4) Uani 1 d G . 
H59A H 0.4561(10) 0.2543(6) 0.5828(4) 0.091 Uiso 1 calc R . 
C60 C 0.5596(7) 0.2105(4) 0.6294(2) 0.073(4) Uani 1 d G . 
H60A H 0.5668(10) 0.2708(5) 0.6502(3) 0.087 Uiso 1 calc R . 
C61 C 0.6148(6) 0.1321(5) 0.6389(2) 0.064(3) Uani 1 d G . 
H61A H 0.6597(9) 0.1388(7) 0.6663(2) 0.077 Uiso 1 calc R . 
C62 C 0.6042(6) 0.0439(4) 0.6085(2) 0.053(3) Uani 1 d G . 
C63 C 0.8413(6) 0.0758(6) 0.6184(2) 0.067(3) Uani 1 d G . 
H63A H 0.7958(6) 0.0883(6) 0.5939(2) 0.080 Uiso 1 calc R . 
C64 C 0.9400(6) 0.1244(6) 0.6308(3) 0.075(3) Uani 1 d G . 
H64A H 0.9619(9) 0.1702(8) 0.6147(4) 0.090 Uiso 1 calc R . 
C65 C 1.0066(5) 0.1061(6) 0.6668(3) 0.078(4) Uani 1 d G . 
H65A H 1.0741(6) 0.1393(9) 0.6752(4) 0.094 Uiso 1 calc R . 
C66 C 0.9746(5) 0.0391(6) 0.6903(2) 0.072(3) Uani 1 d G . 
H66A H 1.0201(7) 0.0266(9) 0.7149(3) 0.087 Uiso 1 calc R . 
C67 C 0.8758(6) -0.0096(5) 0.6779(2) 0.060(3) Uani 1 d G . 
H67A H 0.8539(8) -0.0553(7) 0.6941(3) 0.072 Uiso 1 calc R . 
C68 C 0.8092(5) 0.0088(5) 0.6420(2) 0.062(3) Uani 1 d G . 
C69 C 0.7709(6) -0.1304(5) 0.5487(3) 0.083(4) Uani 1 d G . 
H69A H 0.8259(6) -0.0809(5) 0.5603(3) 0.100 Uiso 1 calc R . 
C70 C 0.7735(7) -0.1955(7) 0.5093(3) 0.088(4) Uani 1 d G . 
H70A H 0.8303(8) -0.1904(9) 0.4941(4) 0.105 Uiso 1 calc R . 
C71 C 0.6929(8) -0.2679(6) 0.4924(2) 0.079(4) Uani 1 d G . 
H71A H 0.6946(10) -0.3124(8) 0.4655(3) 0.095 Uiso 1 calc R . 
C72 C 0.6097(6) -0.2753(5) 0.5147(2) 0.072(3) Uani 1 d G . 
H72A H 0.5546(8) -0.3248(6) 0.5031(4) 0.086 Uiso 1 calc R . 
C73 C 0.6071(5) -0.2103(5) 0.5540(2) 0.060(3) Uani 1 d G . 
H73A H 0.5503(7) -0.2153(7) 0.5693(3) 0.072 Uiso 1 calc R . 
C74 C 0.6877(6) -0.1378(5) 0.5710(2) 0.057(3) Uani 1 d G . 
C75 C 0.3472(6) -0.3459(3) 0.7182(3) 0.062(3) Uani 1 d G . 
H75A H 0.3621(6) -0.4102(3) 0.7052(3) 0.074 Uiso 1 calc R . 
C76 C 0.2656(5) -0.3329(4) 0.7420(3) 0.068(3) Uani 1 d G . 
H76A H 0.2247(7) -0.3883(5) 0.7453(4) 0.082 Uiso 1 calc R . 
C77 C 0.2438(5) -0.2390(5) 0.7611(3) 0.065(3) Uani 1 d G . 
H77A H 0.1880(7) -0.2301(7) 0.7774(4) 0.078 Uiso 1 calc R . 
C78 C 0.3036(6) -0.1579(4) 0.7563(2) 0.062(3) Uani 1 d G . 
H78A H 0.2887(8) -0.0937(4) 0.7693(4) 0.075 Uiso 1 calc R . 
C79 C 0.3851(5) -0.1709(3) 0.7324(2) 0.052(2) Uani 1 d G . 
H79A H 0.4260(7) -0.1156(4) 0.7292(3) 0.063 Uiso 1 calc R . 
C80 C 0.4069(5) -0.2649(4) 0.7134(2) 0.050(2) Uani 1 d G . 
C81 C 0.6327(6) -0.3286(3) 0.7553(2) 0.053(2) Uani 1 d G . 
H81A H 0.6307(6) -0.2603(3) 0.7663(2) 0.063 Uiso 1 calc R . 
C82 C 0.6837(6) -0.3868(5) 0.7817(2) 0.065(3) Uani 1 d G . 
H82A H 0.7165(9) -0.3583(7) 0.8108(2) 0.078 Uiso 1 calc R . 
C83 C 0.6867(7) -0.4867(5) 0.7655(2) 0.074(4) Uani 1 d G . 
H83A H 0.7216(10) -0.5264(6) 0.7836(3) 0.089 Uiso 1 calc R . 
C84 C 0.6387(8) -0.5284(3) 0.7230(3) 0.082(4) Uani 1 d G . 
H84A H 0.6407(11) -0.5967(4) 0.7120(3) 0.098 Uiso 1 calc R . 
C85 C 0.5877(7) -0.4703(4) 0.6966(2) 0.066(3) Uani 1 d G . 
H85A H 0.5549(10) -0.4988(6) 0.6675(2) 0.080 Uiso 1 calc R . 
C86 C 0.5847(6) -0.3704(4) 0.7127(2) 0.048(2) Uani 1 d G . 
C87 C 0.3492(5) -0.3679(5) 0.6148(2) 0.068(3) Uani 1 d G . 
H87A H 0.3048(5) -0.3355(5) 0.6334(2) 0.082 Uiso 1 calc R . 
C88 C 0.3072(5) -0.4219(6) 0.5733(3) 0.086(4) Uani 1 d G . 
H88A H 0.2341(5) -0.4264(9) 0.5636(4) 0.103 Uiso 1 calc R . 
C89 C 0.3722(7) -0.4692(6) 0.5462(2) 0.089(5) Uani 1 d G . 
H89A H 0.3435(9) -0.5061(9) 0.5178(3) 0.107 Uiso 1 calc R . 
C90 C 0.4792(7) -0.4626(6) 0.5605(2) 0.081(4) Uani 1 d G . 
H90A H 0.5236(9) -0.4950(8) 0.5419(3) 0.098 Uiso 1 calc R . 
C91 C 0.5212(5) -0.4086(5) 0.6019(2) 0.068(3) Uani 1 d G . 
H91A H 0.5943(5) -0.4040(8) 0.6117(3) 0.081 Uiso 1 calc R . 
C92 C 0.4562(5) -0.3612(5) 0.6291(2) 0.054(3) Uani 1 d G . 
Br1 Br 0.65611(9) -0.01918(7) 0.75556(4) 0.0529(3) Uani 1 d . . 
Cl1 Cl 0.1768(3) 0.4042(2) 0.6516(2) 0.0972(13) Uani 1 d . . 
O11 O 0.1363(10) 0.4880(8) 0.6396(4) 0.106(4) Uani 1 d . . 
O12 O 0.2841(10) 0.4005(10) 0.6484(6) 0.135(5) Uani 1 d . . 
O13 O 0.1196(13) 0.3228(12) 0.6356(7) 0.169(7) Uani 1 d U . 
O14 O 0.1821(14) 0.4182(12) 0.7019(6) 0.153(6) Uani 1 d . . 
Cl2 Cl 0.1635(4) 0.5699(3) 0.8673(2) 0.1065(15) Uani 1 d . . 
O21 O 0.1798(15) 0.4717(13) 0.8711(7) 0.187(8) Uani 1 d U . 
O22 O 0.1381(21) 0.5869(15) 0.8264(7) 0.223(12) Uani 1 d . . 
O23 O 0.0520(17) 0.5589(16) 0.8808(9) 0.220(9) Uani 1 d U . 
O24 O 0.2031(15) 0.6520(13) 0.8979(6) 0.177(7) Uani 1 d U . 
Cl3 Cl 1.0000 1.0000 0.5000 0.100(2) Uani 1 d SD . 
O31 O 0.9741(27) 1.0425(25) 0.4592(10) 0.169(13) Uani 0.50 d PDU . 
O32 O 0.9749(34) 0.8957(19) 0.4850(14) 0.224(20) Uani 0.50 d PDU . 
O33 O 1.1155(19) 1.0143(28) 0.5088(13) 0.182(14) Uani 0.50 d PDU . 
O34 O 0.9526(40) 1.0486(38) 0.5330(13) 0.402(48) Uani 0.50 d PDU . 
Br2 Br 1.0197(11) 0.0119(16) 0.9968(6) 0.105(5) Uani 0.45 d P . 
Br2' Br 0.9632(114) -0.0639(82) 1.0089(42) 0.249(58) Uani 0.05 d PU . 
O100 O 0.8996(8) -0.4622(7) 0.6203(3) 0.090(3) Uani 1 d . . 
H100 H 0.9155(8) -0.4222(7) 0.6052(3) 0.135 Uiso 1 d R . 
C101 C 0.8302(27) -0.5358(25) 0.5934(11) 0.196(13) Uani 1 d U . 
H10A H 0.8679(27) -0.5810(25) 0.5740(11) 0.235 Uiso 1 calc R . 
H10B H 0.7771(27) -0.5067(25) 0.5748(11) 0.235 Uiso 1 calc R . 
C102 C 0.7810(28) -0.5882(24) 0.6204(11) 0.201(13) Uani 1 d U . 
H10E H 0.7319(28) -0.6405(24) 0.6018(11) 0.301 Uiso 1 calc R . 
H10F H 0.7432(28) -0.5431(24) 0.6393(11) 0.301 Uiso 1 calc R . 
H10G H 0.8340(28) -0.6170(24) 0.6386(11) 0.301 Uiso 1 calc R . 
O105 O 0.5267(11) 0.5257(8) 0.8678(4) 0.108(4) Uani 1 d . . 
H105 H 0.5897(11) 0.5409(8) 0.8786(4) 0.162 Uiso 1 d R . 
C106 C 0.4729(40) 0.5196(39) 0.8998(17) 0.274(24) Uani 1 d U . 
H10C H 0.4432(40) 0.5836(39) 0.9075(17) 0.329 Uiso 1 calc R . 
H10D H 0.4133(40) 0.4706(39) 0.8870(17) 0.329 Uiso 1 calc R . 
C107 C 0.5101(43) 0.4999(40) 0.9326(17) 0.316(29) Uani 1 d U . 
H10H H 0.4573(43) 0.4993(40) 0.9516(17) 0.475 Uiso 1 calc R . 
H10I H 0.5672(43) 0.5489(40) 0.9473(17) 0.475 Uiso 1 calc R . 
H10J H 0.5373(43) 0.4350(40) 0.9266(17) 0.475 Uiso 1 calc R . 
O110 O -0.2984(13) 0.6509(10) 0.8973(5) 0.143(6) Uani 1 d . . 
H110 H -0.3389(13) 0.6050(10) 0.8812(5) 0.214 Uiso 1 d R . 
C111 C -0.2040(24) 0.6115(21) 0.9155(10) 0.176(11) Uani 1 d U . 
H11B H -0.1435(24) 0.6519(21) 0.9112(10) 0.211 Uiso 1 calc R . 
H11C H -0.2022(24) 0.6189(21) 0.9475(10) 0.211 Uiso 1 calc R . 
C112 C -0.1923(21) 0.5195(17) 0.8991(9) 0.166(10) Uani 1 d U . 
H11F H -0.1264(21) 0.5005(17) 0.9136(9) 0.250 Uiso 1 calc R . 
H11G H -0.1913(21) 0.5111(17) 0.8676(9) 0.250 Uiso 1 calc R . 
H11H H -0.2503(21) 0.4779(17) 0.9039(9) 0.250 Uiso 1 calc R . 
O115 O 0.2293(11) -0.1057(10) 0.5481(4) 0.119(4) Uani 1 d . . 
H115 H 0.1686(11) -0.1310(10) 0.5380(4) 0.178 Uiso 1 d R . 
C116 C 0.2962(26) -0.1340(24) 0.5159(11) 0.182(12) Uani 1 d U . 
H11D H 0.2954(26) -0.0838(24) 0.4976(11) 0.219 Uiso 1 calc R . 
H11E H 0.3684(26) -0.1325(24) 0.5317(11) 0.219 Uiso 1 calc R . 
C117 C 0.2728(28) -0.2218(21) 0.4894(12) 0.218(17) Uani 1 d . . 
H11I H 0.3229(28) -0.2330(21) 0.4690(12) 0.327 Uiso 1 calc R . 
H11J H 0.2023(28) -0.2240(21) 0.4727(12) 0.327 Uiso 1 calc R . 
H11K H 0.2759(28) -0.2728(21) 0.5068(12) 0.327 Uiso 1 calc R . 
O120 O 0.6843(15) -0.1661(11) 0.9460(5) 0.151(6) Uani 1 d . . 
H120 H 0.6798(15) -0.2274(11) 0.9377(5) 0.226 Uiso 1 d R . 
C121 C 0.7217(29) -0.1403(24) 0.9929(11) 0.187(12) Uani 1 d U . 
H12B H 0.7967(29) -0.1194(24) 0.9967(11) 0.224 Uiso 1 calc R . 
H12C H 0.6865(29) -0.0816(24) 1.0045(11) 0.224 Uiso 1 calc R . 
C122 C 0.7134(27) -0.1996(23) 1.0180(10) 0.189(13) Uani 1 d . . 
H12F H 0.7436(27) -0.1678(23) 1.0482(10) 0.284 Uiso 1 calc R . 
H12G H 0.7507(27) -0.2577(23) 1.0087(10) 0.284 Uiso 1 calc R . 
H12H H 0.6397(27) -0.2194(23) 1.0166(10) 0.284 Uiso 1 calc R . 
O125 O 0.0025(15) 0.6031(14) 0.5613(6) 0.166(7) Uani 1 d . . 
H125 H 0.0110(15) 0.6573(14) 0.5791(6) 0.250 Uiso 1 d R . 
C126 C -0.0738(33) 0.6105(32) 0.5210(14) 0.248(18) Uani 1 d U . 
H12D H -0.1188(33) 0.5486(32) 0.5115(14) 0.298 Uiso 1 calc R . 
H12E H -0.1192(33) 0.6639(32) 0.5294(14) 0.298 Uiso 1 calc R . 
C127 C -0.0278(28) 0.6295(26) 0.4827(12) 0.208(14) Uani 1 d U . 
H12I H -0.0839(28) 0.6327(26) 0.4585(12) 0.312 Uiso 1 calc R . 
H12J H 0.0157(28) 0.5763(26) 0.4732(12) 0.312 Uiso 1 calc R . 
H12K H 0.0149(28) 0.6919(26) 0.4911(12) 0.312 Uiso 1 calc R . 
O130 O 1.1223(22) -0.2370(18) 0.5930(9) 0.236(11) Uani 1 d U . 
H130 H 1.0659(22) -0.2373(18) 0.5760(9) 0.354 Uiso 1 d R . 
C131 C 1.1166(33) -0.1728(28) 0.6357(13) 0.221(16) Uani 1 d U . 
H13B H 1.1878(33) -0.1527(28) 0.6521(13) 0.265 Uiso 1 calc R . 
H13C H 1.0823(33) -0.1129(28) 0.6309(13) 0.265 Uiso 1 calc R . 
C132 C 1.0629(23) -0.2203(20) 0.6588(9) 0.162(10) Uani 1 d U . 
H13D H 1.0597(23) -0.1776(20) 0.6871(9) 0.242 Uiso 1 calc R . 
H13E H 1.0973(23) -0.2793(20) 0.6635(9) 0.242 Uiso 1 calc R . 
H13F H 0.9921(23) -0.2390(20) 0.6426(9) 0.242 Uiso 1 calc R . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
Pd1 0.0474(5) 0.0362(4) 0.0603(4) 0.0050(3) 0.0072(3) 0.0085(3) 
Pd2 0.0481(5) 0.0343(4) 0.0527(4) 0.0111(3) 0.0111(3) 0.0002(3) 
Ni1 0.0549(11) 0.0414(9) 0.0681(11) 0.0178(8) 0.0065(8) 0.0083(8) 
Ni2 0.0521(11) 0.0388(8) 0.0594(10) 0.0079(7) 0.0058(8) 0.0117(7) 
S1 0.055(2) 0.0344(11) 0.075(2) 0.0048(10) 0.0034(13) 0.0051(11) 
S2 0.063(2) 0.0510(13) 0.0583(14) 0.0073(11) 0.0077(12) 0.0212(12) 
S3 0.052(2) 0.0412(12) 0.0614(14) 0.0129(10) 0.0032(11) -0.0008(11) 
S4 0.055(2) 0.0467(12) 0.0546(14) 0.0091(10) 0.0129(11) 0.0080(11) 
P1 0.052(2) 0.0421(13) 0.0583(15) 0.0095(10) 0.0119(12) 0.0096(11) 
P2 0.048(2) 0.0441(13) 0.076(2) -0.0015(12) 0.0082(13) 0.0024(12) 
P3 0.055(2) 0.0401(12) 0.0557(14) 0.0148(10) 0.0120(11) -0.0043(11) 
P4 0.0473(15) 0.0336(11) 0.0573(14) 0.0078(10) 0.0121(11) -0.0005(10) 
N1 0.049(5) 0.032(4) 0.065(5) 0.019(4) 0.001(4) 0.004(3) 
N2 0.067(7) 0.047(5) 0.095(7) 0.034(5) -0.006(5) 0.012(4) 
N3 0.076(7) 0.049(5) 0.069(6) 0.015(4) -0.006(5) 0.016(5) 
N4 0.045(5) 0.044(4) 0.059(5) 0.018(4) 0.009(4) 0.009(4) 
N5 0.066(6) 0.040(4) 0.077(6) 0.015(4) 0.011(5) 0.013(4) 
N6 0.106(10) 0.063(6) 0.098(8) 0.012(6) 0.004(7) 0.044(7) 
N7 0.065(6) 0.050(5) 0.063(5) 0.010(4) 0.005(4) 0.010(4) 
N8 0.077(7) 0.077(6) 0.067(6) 0.017(5) 0.009(5) 0.033(6) 
C1 0.039(5) 0.035(5) 0.058(6) 0.015(4) 0.012(4) 0.003(4) 
C2 0.080(9) 0.048(6) 0.071(7) 0.020(5) 0.018(6) 0.019(6) 
C3 0.053(7) 0.062(7) 0.066(7) 0.022(6) 0.002(5) 0.009(5) 
C4 0.049(6) 0.036(5) 0.065(6) 0.019(5) 0.014(5) 0.003(4) 
N11 0.056(5) 0.042(4) 0.059(5) 0.010(4) -0.003(4) 0.018(4) 
N12 0.080(8) 0.069(6) 0.069(6) 0.004(5) -0.004(5) 0.041(6) 
N13 0.049(5) 0.042(4) 0.066(6) 0.010(4) 0.002(4) 0.014(4) 
N14 0.041(5) 0.042(4) 0.062(5) 0.009(4) 0.011(4) 0.019(4) 
N15 0.088(8) 0.070(6) 0.054(5) 0.004(4) 0.004(5) 0.045(6) 
N16 0.114(10) 0.094(8) 0.063(6) 0.003(5) -0.002(6) 0.061(8) 
N17 0.059(6) 0.037(4) 0.064(5) 0.001(4) 0.009(4) 0.012(4) 
N18 0.059(6) 0.048(5) 0.075(6) 0.003(4) 0.004(5) 0.011(4) 
C11 0.075(8) 0.039(5) 0.059(6) 0.007(4) 0.002(5) 0.016(5) 
C12 0.081(9) 0.070(7) 0.065(7) 0.023(6) -0.006(6) 0.028(7) 
C13 0.050(6) 0.038(5) 0.076(7) 0.012(5) 0.017(5) 0.010(5) 
C14 0.049(6) 0.041(5) 0.062(6) 0.007(5) 0.009(5) 0.007(4) 
C21 0.079(10) 0.071(8) 0.113(11) 0.018(8) 0.024(8) 0.028(7) 
C22 0.088(12) 0.106(12) 0.158(17) 0.049(12) 0.062(12) 0.055(10) 
C23 0.083(8) 0.090(7) 0.117(9) 0.046(7) 0.010(7) 0.020(6) 
C24 0.067(9) 0.094(10) 0.123(12) 0.062(9) -0.004(8) -0.006(8) 
C25 0.054(7) 0.059(6) 0.078(8) 0.028(6) 0.011(6) 0.003(5) 
C26 0.065(8) 0.043(5) 0.083(8) 0.019(5) 0.024(6) 0.006(5) 
C27 0.063(7) 0.048(6) 0.065(6) 0.009(5) 0.016(5) 0.011(5) 
C28 0.099(11) 0.044(6) 0.072(8) 0.006(5) 0.013(7) 0.005(6) 
C29 0.096(10) 0.047(6) 0.066(7) 0.017(5) 0.009(7) -0.010(6) 
C30 0.068(8) 0.060(7) 0.065(7) 0.014(5) 0.004(6) -0.004(6) 
C31 0.080(9) 0.057(6) 0.049(6) 0.013(5) 0.003(5) 0.001(6) 
C32 0.064(7) 0.053(6) 0.048(5) 0.010(4) 0.009(5) 0.015(5) 
C33 0.080(9) 0.060(7) 0.069(7) 0.012(6) 0.014(6) 0.004(6) 
C34 0.119(13) 0.074(8) 0.049(6) 0.008(6) 0.001(7) -0.008(8) 
C35 0.132(14) 0.064(7) 0.054(7) 0.008(6) 0.006(7) -0.009(8) 
C36 0.150(16) 0.056(7) 0.066(8) -0.007(6) 0.019(9) 0.004(8) 
C37 0.117(12) 0.048(6) 0.075(8) 0.010(6) 0.030(8) 0.009(7) 
C38 0.084(9) 0.043(5) 0.061(7) 0.004(5) 0.006(6) 0.005(5) 
C39 0.127(10) 0.094(8) 0.105(8) 0.044(7) -0.003(7) -0.029(7) 
C40 0.149(11) 0.127(10) 0.126(10) 0.045(8) 0.006(8) -0.023(8) 
C41 0.128(10) 0.099(8) 0.109(9) 0.038(7) 0.003(7) -0.023(7) 
C42 0.071(9) 0.061(7) 0.095(9) 0.015(6) 0.004(7) -0.021(6) 
C43 0.084(10) 0.056(7) 0.091(9) -0.001(6) 0.038(7) -0.024(6) 
C44 0.069(8) 0.038(5) 0.089(8) 0.011(5) 0.001(6) 0.003(5) 
C45 0.072(8) 0.057(6) 0.065(7) 0.013(5) 0.010(6) 0.016(6) 
C46 0.073(9) 0.060(7) 0.079(8) 0.009(6) 0.020(6) 0.018(6) 
C47 0.074(9) 0.085(9) 0.085(9) 0.021(7) 0.025(7) 0.030(7) 
C48 0.078(11) 0.126(13) 0.095(11) 0.023(9) -0.003(8) 0.041(10) 
C49 0.069(9) 0.090(9) 0.071(8) 0.000(7) -0.001(6) 0.021(7) 
C50 0.038(6) 0.062(6) 0.066(7) -0.003(5) 0.006(5) -0.002(5) 
C51 0.086(10) 0.059(7) 0.071(8) -0.004(6) -0.013(7) 0.000(6) 
C52 0.107(13) 0.071(8) 0.088(10) -0.014(7) 0.005(9) -0.005(8) 
C53 0.149(18) 0.073(9) 0.082(10) 0.000(8) 0.000(11) 0.018(10) 
C54 0.114(15) 0.081(10) 0.122(14) -0.008(10) -0.038(12) -0.006(10) 
C55 0.069(9) 0.081(9) 0.098(10) -0.003(7) 0.003(8) -0.007(7) 
C56 0.071(9) 0.052(6) 0.094(9) 0.005(6) 0.013(7) -0.011(6) 
C57 0.067(8) 0.053(6) 0.062(6) 0.010(5) 0.013(5) 0.001(5) 
C58 0.089(10) 0.067(7) 0.067(7) 0.023(6) -0.001(7) 0.008(7) 
C59 0.099(11) 0.054(6) 0.084(9) 0.025(6) 0.026(7) 0.023(7) 
C60 0.098(10) 0.046(6) 0.074(8) 0.009(5) 0.020(7) 0.008(6) 
C61 0.075(8) 0.049(6) 0.065(7) 0.015(5) 0.007(6) -0.005(5) 
C62 0.056(7) 0.041(5) 0.069(6) 0.023(5) 0.015(5) -0.004(5) 
C63 0.065(8) 0.064(7) 0.074(7) 0.024(6) 0.013(6) 0.000(6) 
C64 0.067(9) 0.079(8) 0.087(9) 0.029(7) 0.028(7) -0.012(7) 
C65 0.051(8) 0.090(9) 0.090(9) 0.016(7) 0.007(6) -0.014(7) 
C66 0.053(8) 0.089(9) 0.074(8) 0.014(7) 0.013(6) -0.006(6) 
C67 0.064(8) 0.061(6) 0.056(6) 0.014(5) 0.017(5) -0.004(5) 
C68 0.069(8) 0.047(6) 0.073(7) 0.015(5) 0.014(6) 0.002(5) 
C69 0.106(12) 0.069(8) 0.074(8) 0.003(6) 0.034(8) -0.001(8) 
C70 0.112(13) 0.085(9) 0.076(9) 0.014(7) 0.049(8) 0.011(9) 
C71 0.114(12) 0.067(8) 0.059(7) 0.005(6) 0.027(7) 0.017(8) 
C72 0.093(10) 0.052(6) 0.069(7) 0.005(5) 0.014(7) 0.008(6) 
C73 0.064(7) 0.046(6) 0.071(7) 0.017(5) 0.006(6) -0.002(5) 
C74 0.076(8) 0.054(6) 0.049(5) 0.016(5) 0.022(5) 0.020(6) 
C75 0.058(7) 0.040(5) 0.094(8) 0.020(5) 0.027(6) 0.001(5) 
C76 0.065(8) 0.056(6) 0.096(9) 0.030(6) 0.033(7) 0.002(6) 
C77 0.047(7) 0.063(7) 0.088(8) 0.012(6) 0.022(6) 0.008(5) 
C78 0.073(8) 0.043(5) 0.073(7) 0.007(5) 0.027(6) 0.000(5) 
C79 0.059(7) 0.040(5) 0.061(6) 0.011(4) 0.017(5) -0.001(5) 
C80 0.052(6) 0.040(5) 0.059(6) 0.011(4) 0.009(5) 0.000(4) 
C81 0.048(6) 0.046(5) 0.064(6) 0.013(5) 0.010(5) -0.002(5) 
C82 0.051(7) 0.072(7) 0.075(7) 0.025(6) 0.011(5) 0.002(6) 
C83 0.079(9) 0.063(7) 0.088(9) 0.031(6) 0.012(7) 0.019(6) 
C84 0.102(11) 0.051(6) 0.091(9) 0.016(6) 0.008(8) 0.011(7) 
C85 0.096(10) 0.035(5) 0.070(7) 0.015(5) 0.012(6) 0.007(6) 
C86 0.045(6) 0.040(5) 0.061(6) 0.009(4) 0.016(5) 0.006(4) 
C87 0.070(8) 0.048(6) 0.077(8) -0.004(5) 0.008(6) -0.006(5) 
C88 0.089(11) 0.070(8) 0.084(9) 0.002(7) -0.014(8) 0.003(7) 
C89 0.109(13) 0.065(8) 0.075(9) -0.004(6) -0.018(8) 0.002(8) 
C90 0.112(12) 0.063(7) 0.060(7) -0.008(6) 0.014(7) 0.003(7) 
C91 0.095(10) 0.048(6) 0.055(6) -0.002(5) 0.017(6) 0.005(6) 
C92 0.054(7) 0.036(5) 0.069(7) 0.012(4) 0.006(5) -0.009(4) 
Br1 0.0562(7) 0.0369(5) 0.0627(6) 0.0069(4) 0.0042(5) 0.0086(4) 
Cl1 0.087(3) 0.050(2) 0.156(4) 0.028(2) 0.012(2) 0.018(2) 
O11 0.129(10) 0.086(7) 0.107(8) 0.027(6) 0.015(7) 0.057(7) 
O12 0.078(8) 0.114(9) 0.233(17) 0.071(10) 0.037(9) 0.035(7) 
O13 0.125(11) 0.123(10) 0.246(16) 0.041(11) -0.009(11) -0.024(9) 
O14 0.155(14) 0.168(14) 0.162(14) 0.083(12) 0.032(11) 0.058(11) 
Cl2 0.102(3) 0.060(2) 0.142(4) 0.004(2) -0.012(3) 0.022(2) 
O21 0.163(13) 0.159(12) 0.228(15) 0.034(11) -0.016(11) 0.072(11) 
O22 0.321(31) 0.172(16) 0.170(17) 0.076(14) -0.045(19) 0.048(18) 
O23 0.163(14) 0.181(14) 0.307(19) 0.001(14) 0.071(14) 0.021(12) 
O24 0.158(13) 0.156(12) 0.177(13) -0.044(10) 0.018(11) -0.034(10) 
Cl3 0.089(4) 0.103(4) 0.102(4) 0.022(3) 0.007(3) -0.031(3) 
O31 0.169(16) 0.172(15) 0.169(15) 0.036(10) 0.031(10) 0.018(10) 
O32 0.226(22) 0.222(22) 0.225(22) 0.049(11) 0.036(11) 0.012(10) 
O33 0.185(17) 0.183(16) 0.181(16) 0.054(10) 0.023(10) 0.008(10) 
O34 0.402(49) 0.403(49) 0.400(49) 0.080(14) 0.069(13) 0.033(11) 
Br2 0.110(10) 0.125(10) 0.061(4) -0.015(5) -0.008(5) 0.047(9) 
Br2' 0.249(59) 0.249(59) 0.248(59) 0.054(16) 0.039(14) 0.019(11) 
O100 0.085(7) 0.090(6) 0.083(6) -0.017(5) 0.019(5) 0.009(5) 
C101 0.196(16) 0.197(15) 0.189(15) 0.022(10) 0.044(10) -0.006(10) 
C102 0.222(21) 0.186(19) 0.182(19) 0.008(16) 0.037(17) -0.004(17) 
O105 0.138(11) 0.093(7) 0.091(7) 0.008(6) 0.022(7) 0.036(7) 
C106 0.275(26) 0.275(25) 0.274(26) 0.060(11) 0.048(11) 0.021(10) 
C107 0.325(34) 0.313(33) 0.313(34) 0.080(20) 0.038(20) 0.023(20) 
O110 0.156(13) 0.107(9) 0.148(12) 0.037(8) -0.041(10) 0.004(9) 
C111 0.170(14) 0.169(13) 0.182(14) 0.034(9) 0.013(9) 0.019(9) 
C112 0.156(16) 0.127(14) 0.189(17) -0.020(13) 0.003(14) 0.042(13) 
O115 0.121(10) 0.128(10) 0.089(7) -0.010(7) 0.005(7) -0.015(8) 
C116 0.182(14) 0.188(14) 0.174(14) 0.024(10) 0.035(10) 0.007(10) 
C117 0.252(42) 0.136(23) 0.252(40) -0.027(24) 0.090(33) -0.007(25) 
O120 0.216(19) 0.110(10) 0.125(11) 0.027(8) 0.021(11) 0.018(11) 
C121 0.195(15) 0.183(14) 0.183(15) 0.046(10) 0.023(10) 0.013(10) 
C122 0.221(35) 0.183(28) 0.173(27) 0.062(23) 0.043(24) -0.043(25) 
O125 0.160(16) 0.208(18) 0.142(13) 0.063(13) 0.017(11) 0.036(14) 
C126 0.247(21) 0.250(20) 0.249(20) 0.058(11) 0.033(10) 0.030(10) 
C127 0.206(21) 0.227(21) 0.209(21) 0.062(17) 0.064(17) 0.024(17) 
O130 0.275(19) 0.204(16) 0.229(18) 0.029(14) 0.061(15) 0.017(15) 
C131 0.227(18) 0.217(18) 0.221(18) 0.046(10) 0.048(10) 0.011(10) 
C132 0.162(17) 0.151(16) 0.168(17) 0.033(14) 0.023(14) -0.014(14) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

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 2.335(3) . ? 
Pd1 S1 2.336(2) . ? 
Pd1 P1 2.342(3) . ? 
Pd1 S2 2.345(3) . ? 
Pd2 S3 2.338(3) . ? 
Pd2 S4 2.340(3) . ? 
Pd2 P4 2.347(3) . ? 
Pd2 P3 2.358(3) . ? 
Ni1 N3 1.847(9) . ? 
Ni1 N2 1.855(9) . ? 
Ni1 N1 1.865(8) . ? 
Ni1 N4 1.879(8) . ? 
Ni2 N12 1.832(9) . ? 
Ni2 N14 1.868(8) . ? 
Ni2 N13 1.870(8) . ? 
Ni2 N11 1.884(8) . ? 
S1 C1 1.738(9) . ? 
S2 C11 1.730(10) . ? 
S3 C4 1.733(9) . ? 
S4 C14 1.736(10) . ? 
P1 C38 1.823(6) . ? 
P1 C26 1.826(6) . ? 
P1 C32 1.824(5) . ? 
P2 C50 1.814(5) . ? 
P2 C44 1.817(7) . ? 
P2 C56 1.859(6) . ? 
P3 C62 1.823(5) . ? 
P3 C68 1.836(6) . ? 
P3 C74 1.836(6) . ? 
P4 C92 1.822(5) . ? 
P4 C80 1.826(6) . ? 
P4 C86 1.827(5) . ? 
N1 C1 1.281(13) . ? 
N2 C2 1.28(2) . ? 
N3 C3 1.225(15) . ? 
N4 C4 1.265(13) . ? 
N5 C2 1.349(15) . ? 
N5 C1 1.379(12) . ? 
N6 C2 1.350(15) . ? 
N7 C3 1.377(14) . ? 
N7 C4 1.397(13) . ? 
N8 C3 1.361(14) . ? 
N11 C11 1.296(14) . ? 
N12 C12 1.30(2) . ? 
N13 C13 1.276(14) . ? 
N14 C14 1.272(13) . ? 
N15 C12 1.354(15) . ? 
N15 C11 1.376(13) . ? 
N16 C12 1.365(15) . ? 
N17 C13 1.364(14) . ? 
N17 C14 1.395(12) . ? 
N18 C13 1.340(13) . ? 
C21 C22 1.39 . ? 
C21 C26 1.39 . ? 
C22 C23 1.39 . ? 
C23 C24 1.39 . ? 
C24 C25 1.39 . ? 
C25 C26 1.39 . ? 
C27 C28 1.39 . ? 
C27 C32 1.39 . ? 
C28 C29 1.39 . ? 
C29 C30 1.39 . ? 
C30 C31 1.39 . ? 
C31 C32 1.39 . ? 
C33 C34 1.39 . ? 
C33 C38 1.39 . ? 
C34 C35 1.39 . ? 
C35 C36 1.39 . ? 
C36 C37 1.39 . ? 
C37 C38 1.39 . ? 
C39 C40 1.39 . ? 
C39 C44 1.39 . ? 
C40 C41 1.39 . ? 
C41 C42 1.39 . ? 
C42 C43 1.39 . ? 
C43 C44 1.39 . ? 
C45 C46 1.39 . ? 
C45 C50 1.39 . ? 
C46 C47 1.39 . ? 
C47 C48 1.39 . ? 
C48 C49 1.39 . ? 
C49 C50 1.39 . ? 
C51 C52 1.39 . ? 
C51 C56 1.39 . ? 
C52 C53 1.39 . ? 
C53 C54 1.39 . ? 
C54 C55 1.39 . ? 
C55 C56 1.39 . ? 
C57 C58 1.39 . ? 
C57 C62 1.39 . ? 
C58 C59 1.39 . ? 
C59 C60 1.39 . ? 
C60 C61 1.39 . ? 
C61 C62 1.39 . ? 
C63 C64 1.39 . ? 
C63 C68 1.39 . ? 
C64 C65 1.39 . ? 
C65 C66 1.39 . ? 
C66 C67 1.39 . ? 
C67 C68 1.39 . ? 
C69 C70 1.39 . ? 
C69 C74 1.39 . ? 
C70 C71 1.39 . ? 
C71 C72 1.39 . ? 
C72 C73 1.39 . ? 
C73 C74 1.39 . ? 
C75 C76 1.39 . ? 
C75 C80 1.39 . ? 
C76 C77 1.39 . ? 
C77 C78 1.39 . ? 
C78 C79 1.39 . ? 
C79 C80 1.39 . ? 
C81 C82 1.39 . ? 
C81 C86 1.39 . ? 
C82 C83 1.39 . ? 
C83 C84 1.39 . ? 
C84 C85 1.39 . ? 
C85 C86 1.39 . ? 
C87 C88 1.39 . ? 
C87 C92 1.39 . ? 
C88 C89 1.39 . ? 
C89 C90 1.39 . ? 
C90 C91 1.39 . ? 
C91 C92 1.39 . ? 
Cl1 O13 1.30(2) . ? 
Cl1 O11 1.396(9) . ? 
Cl1 O12 1.419(13) . ? 
Cl1 O14 1.55(2) . ? 
Cl2 O22 1.35(2) . ? 
Cl2 O24 1.368(15) . ? 
Cl2 O21 1.42(2) . ? 
Cl2 O23 1.58(2) . ? 
Cl3 O34 1.37(3) 2_776 ? 
Cl3 O34 1.37(3) . ? 
Cl3 O32 1.44(3) 2_776 ? 
Cl3 O32 1.44(3) . ? 
Cl3 O33 1.48(2) . ? 
Cl3 O33 1.48(2) 2_776 ? 
Cl3 O31 1.52(2) . ? 
Cl3 O31 1.52(2) 2_776 ? 
O31 O34 1.65(5) 2_776 ? 
O31 O32 1.81(4) 2_776 ? 
O32 O34 1.45(5) 2_776 ? 
O32 O33 1.76(4) 2_776 ? 
O32 O31 1.81(4) 2_776 ? 
O33 O34 1.55(5) 2_776 ? 
O33 O32 1.76(4) 2_776 ? 
O34 O32 1.45(5) 2_776 ? 
O34 O33 1.55(5) 2_776 ? 
O34 O31 1.65(5) 2_776 ? 
Br2 Br2 0.68(3) 2_757 ? 
Br2 Br2' 0.81(11) 2_757 ? 
Br2 Br2' 1.41(14) . ? 
Br2' Br2 0.81(11) 2_757 ? 
Br2' Br2' 2.19(25) 2_757 ? 
O100 C101 1.39(3) . ? 
C101 C102 1.43(4) . ? 
O105 C106 1.33(5) . ? 
C106 C107 1.16(6) . ? 
O110 C111 1.45(3) . ? 
C111 C112 1.31(3) . ? 
O115 C116 1.44(3) . ? 
C116 C117 1.33(3) . ? 
O120 C121 1.45(3) . ? 
C121 C122 1.26(3) . ? 
O125 C126 1.51(4) . ? 
C126 C127 1.49(4) . ? 
O130 C131 1.48(4) . ? 
C131 C132 1.33(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 S1 85.32(10) . . ? 
P2 Pd1 P1 162.86(10) . . ? 
S1 Pd1 P1 90.74(10) . . ? 
P2 Pd1 S2 88.82(11) . . ? 
S1 Pd1 S2 150.91(10) . . ? 
P1 Pd1 S2 86.55(10) . . ? 
S3 Pd2 S4 149.93(9) . . ? 
S3 Pd2 P4 83.42(9) . . ? 
S4 Pd2 P4 90.92(9) . . ? 
S3 Pd2 P3 90.94(10) . . ? 
S4 Pd2 P3 85.18(10) . . ? 
P4 Pd2 P3 161.54(9) . . ? 
N3 Ni1 N2 89.1(4) . . ? 
N3 Ni1 N1 178.6(4) . . ? 
N2 Ni1 N1 89.6(4) . . ? 
N3 Ni1 N4 89.3(4) . . ? 
N2 Ni1 N4 178.3(4) . . ? 
N1 Ni1 N4 92.0(3) . . ? 
N12 Ni2 N14 178.6(4) . . ? 
N12 Ni2 N13 88.6(4) . . ? 
N14 Ni2 N13 90.1(3) . . ? 
N12 Ni2 N11 90.3(4) . . ? 
N14 Ni2 N11 91.1(3) . . ? 
N13 Ni2 N11 178.8(4) . . ? 
C1 S1 Pd1 114.6(3) . . ? 
C11 S2 Pd1 115.0(4) . . ? 
C4 S3 Pd2 113.8(4) . . ? 
C14 S4 Pd2 114.0(4) . . ? 
C38 P1 C26 106.5(4) . . ? 
C38 P1 C32 105.0(3) . . ? 
C26 P1 C32 100.1(4) . . ? 
C38 P1 Pd1 101.8(3) . . ? 
C26 P1 Pd1 120.8(3) . . ? 
C32 P1 Pd1 121.1(2) . . ? 
C50 P2 C44 103.8(4) . . ? 
C50 P2 C56 101.1(4) . . ? 
C44 P2 C56 110.3(4) . . ? 
C50 P2 Pd1 118.1(3) . . ? 
C44 P2 Pd1 114.8(3) . . ? 
C56 P2 Pd1 107.8(3) . . ? 
C62 P3 C68 100.6(3) . . ? 
C62 P3 C74 105.2(3) . . ? 
C68 P3 C74 105.3(4) . . ? 
C62 P3 Pd2 116.9(3) . . ? 
C68 P3 Pd2 122.5(3) . . ? 
C74 P3 Pd2 104.7(3) . . ? 
C92 P4 C80 105.8(3) . . ? 
C92 P4 C86 106.6(3) . . ? 
C80 P4 C86 99.8(3) . . ? 
C92 P4 Pd2 103.1(3) . . ? 
C80 P4 Pd2 119.9(2) . . ? 
C86 P4 Pd2 120.4(3) . . ? 
C1 N1 Ni1 129.3(6) . . ? 
C2 N2 Ni1 131.0(7) . . ? 
C3 N3 Ni1 132.8(8) . . ? 
C4 N4 Ni1 130.8(7) . . ? 
C2 N5 C1 126.4(10) . . ? 
C3 N7 C4 125.8(9) . . ? 
N1 C1 N5 121.4(9) . . ? 
N1 C1 S1 127.9(7) . . ? 
N5 C1 S1 110.7(7) . . ? 
N2 C2 N6 124.1(11) . . ? 
N2 C2 N5 120.5(9) . . ? 
N6 C2 N5 115.3(11) . . ? 
N3 C3 N8 126.9(10) . . ? 
N3 C3 N7 121.1(10) . . ? 
N8 C3 N7 112.0(10) . . ? 
N4 C4 N7 119.7(8) . . ? 
N4 C4 S3 129.0(8) . . ? 
N7 C4 S3 111.2(7) . . ? 
C11 N11 Ni2 129.4(7) . . ? 
C12 N12 Ni2 131.3(7) . . ? 
C13 N13 Ni2 129.8(7) . . ? 
C14 N14 Ni2 130.6(6) . . ? 
C12 N15 C11 126.3(10) . . ? 
C13 N17 C14 125.7(9) . . ? 
N11 C11 N15 121.2(9) . . ? 
N11 C11 S2 127.2(8) . . ? 
N15 C11 S2 111.6(8) . . ? 
N12 C12 N15 121.2(10) . . ? 
N12 C12 N16 125.0(11) . . ? 
N15 C12 N16 113.8(11) . . ? 
N13 C13 N18 125.1(10) . . ? 
N13 C13 N17 122.1(9) . . ? 
N18 C13 N17 112.8(10) . . ? 
N14 C14 N17 120.7(9) . . ? 
N14 C14 S4 129.6(7) . . ? 
N17 C14 S4 109.7(7) . . ? 
C22 C21 C26 120.0 . . ? 
C23 C22 C21 120.0 . . ? 
C22 C23 C24 120.0 . . ? 
C25 C24 C23 120.0 . . ? 
C24 C25 C26 120.0 . . ? 
C25 C26 C21 120.0 . . ? 
C25 C26 P1 115.6(4) . . ? 
C21 C26 P1 124.3(4) . . ? 
C28 C27 C32 120.0 . . ? 
C29 C28 C27 120.0 . . ? 
C28 C29 C30 120.0 . . ? 
C31 C30 C29 120.0 . . ? 
C30 C31 C32 120.0 . . ? 
C31 C32 C27 120.0 . . ? 
C31 C32 P1 118.4(4) . . ? 
C27 C32 P1 121.6(4) . . ? 
C34 C33 C38 120.0 . . ? 
C35 C34 C33 120.0 . . ? 
C36 C35 C34 120.0 . . ? 
C35 C36 C37 120.0 . . ? 
C38 C37 C36 120.0 . . ? 
C37 C38 C33 120.0 . . ? 
C37 C38 P1 118.5(4) . . ? 
C33 C38 P1 121.3(4) . . ? 
C40 C39 C44 120.0 . . ? 
C41 C40 C39 120.0 . . ? 
C40 C41 C42 120.0 . . ? 
C43 C42 C41 120.0 . . ? 
C42 C43 C44 120.0 . . ? 
C43 C44 C39 120.0 . . ? 
C43 C44 P2 117.7(5) . . ? 
C39 C44 P2 122.2(5) . . ? 
C46 C45 C50 120.0 . . ? 
C45 C46 C47 120.0 . . ? 
C48 C47 C46 120.0 . . ? 
C49 C48 C47 120.0 . . ? 
C50 C49 C48 120.0 . . ? 
C49 C50 C45 120.0 . . ? 
C49 C50 P2 121.2(4) . . ? 
C45 C50 P2 118.8(4) . . ? 
C52 C51 C56 120.0 . . ? 
C53 C52 C51 120.0 . . ? 
C52 C53 C54 120.0 . . ? 
C55 C54 C53 120.0 . . ? 
C54 C55 C56 120.0 . . ? 
C55 C56 C51 120.0 . . ? 
C55 C56 P2 120.6(5) . . ? 
C51 C56 P2 119.4(5) . . ? 
C58 C57 C62 120.0 . . ? 
C57 C58 C59 120.0 . . ? 
C60 C59 C58 120.0 . . ? 
C59 C60 C61 120.0 . . ? 
C62 C61 C60 120.0 . . ? 
C61 C62 C57 120.0 . . ? 
C61 C62 P3 117.5(4) . . ? 
C57 C62 P3 122.5(4) . . ? 
C64 C63 C68 120.0 . . ? 
C63 C64 C65 120.0 . . ? 
C64 C65 C66 120.0 . . ? 
C67 C66 C65 120.0 . . ? 
C66 C67 C68 120.0 . . ? 
C67 C68 C63 120.0 . . ? 
C67 C68 P3 121.9(4) . . ? 
C63 C68 P3 118.1(4) . . ? 
C70 C69 C74 120.0 . . ? 
C71 C70 C69 120.0 . . ? 
C72 C71 C70 120.0 . . ? 
C73 C72 C71 120.0 . . ? 
C72 C73 C74 120.0 . . ? 
C73 C74 C69 120.0 . . ? 
C73 C74 P3 117.4(4) . . ? 
C69 C74 P3 122.6(4) . . ? 
C76 C75 C80 120.0 . . ? 
C77 C76 C75 120.0 . . ? 
C76 C77 C78 120.0 . . ? 
C79 C78 C77 120.0 . . ? 
C80 C79 C78 120.0 . . ? 
C79 C80 C75 120.0 . . ? 
C79 C80 P4 122.4(3) . . ? 
C75 C80 P4 117.6(3) . . ? 
C82 C81 C86 120.0 . . ? 
C83 C82 C81 120.0 . . ? 
C84 C83 C82 120.0 . . ? 
C83 C84 C85 120.0 . . ? 
C86 C85 C84 120.0 . . ? 
C85 C86 C81 120.0 . . ? 
C85 C86 P4 124.2(3) . . ? 
C81 C86 P4 115.7(3) . . ? 
C88 C87 C92 120.0 . . ? 
C89 C88 C87 120.0 . . ? 
C88 C89 C90 120.0 . . ? 
C89 C90 C91 120.0 . . ? 
C92 C91 C90 120.0 . . ? 
C91 C92 C87 120.0 . . ? 
C91 C92 P4 118.9(4) . . ? 
C87 C92 P4 121.1(4) . . ? 
O13 Cl1 O11 115.6(10) . . ? 
O13 Cl1 O12 115.6(11) . . ? 
O11 Cl1 O12 111.9(8) . . ? 
O13 Cl1 O14 104.5(13) . . ? 
O11 Cl1 O14 106.8(8) . . ? 
O12 Cl1 O14 100.6(10) . . ? 
O22 Cl2 O24 113.5(14) . . ? 
O22 Cl2 O21 117.1(13) . . ? 
O24 Cl2 O21 125.6(13) . . ? 
O22 Cl2 O23 101.2(16) . . ? 
O24 Cl2 O23 98.6(12) . . ? 
O21 Cl2 O23 90.0(13) . . ? 
O34 Cl3 O34 180.00(3) 2_776 . ? 
O34 Cl3 O32 118.2(18) 2_776 2_776 ? 
O34 Cl3 O32 61.8(18) . 2_776 ? 
O34 Cl3 O32 61.8(18) 2_776 . ? 
O34 Cl3 O32 118.2(18) . . ? 
O32 Cl3 O32 180.000(13) 2_776 . ? 
O34 Cl3 O33 65.8(17) 2_776 . ? 
O34 Cl3 O33 114.2(17) . . ? 
O32 Cl3 O33 73.9(14) 2_776 . ? 
O32 Cl3 O33 106.1(14) . . ? 
O34 Cl3 O33 114.2(17) 2_776 2_776 ? 
O34 Cl3 O33 65.8(17) . 2_776 ? 
O32 Cl3 O33 106.1(14) 2_776 2_776 ? 
O32 Cl3 O33 73.9(14) . 2_776 ? 
O33 Cl3 O33 180.000(7) . 2_776 ? 
O34 Cl3 O31 69.7(16) 2_776 . ? 
O34 Cl3 O31 110.3(16) . . ? 
O32 Cl3 O31 75.3(14) 2_776 . ? 
O32 Cl3 O31 104.7(14) . . ? 
O33 Cl3 O31 101.6(13) . . ? 
O33 Cl3 O31 78.4(13) 2_776 . ? 
O34 Cl3 O31 110.3(16) 2_776 2_776 ? 
O34 Cl3 O31 69.7(16) . 2_776 ? 
O32 Cl3 O31 104.7(14) 2_776 2_776 ? 
O32 Cl3 O31 75.3(14) . 2_776 ? 
O33 Cl3 O31 78.4(13) . 2_776 ? 
O33 Cl3 O31 101.6(13) 2_776 2_776 ? 
O31 Cl3 O31 180.000(15) . 2_776 ? 
Cl3 O31 O34 51.0(11) . 2_776 ? 
Cl3 O31 O32 50.5(9) . 2_776 ? 
O34 O31 O32 88.3(18) 2_776 2_776 ? 
O34 O32 Cl3 56.6(13) 2_776 . ? 
O34 O32 O33 96.3(21) 2_776 2_776 ? 
Cl3 O32 O33 54.1(10) . 2_776 ? 
O34 O32 O31 92.8(21) 2_776 2_776 ? 
Cl3 O32 O31 54.2(10) . 2_776 ? 
O33 O32 O31 81.3(16) 2_776 2_776 ? 
Cl3 O33 O34 53.6(12) . 2_776 ? 
Cl3 O33 O32 52.1(10) . 2_776 ? 
O34 O33 O32 93.4(19) 2_776 2_776 ? 
Cl3 O34 O32 61.6(13) . 2_776 ? 
Cl3 O34 O33 60.6(12) . 2_776 ? 
O32 O34 O33 102.5(23) 2_776 2_776 ? 
Cl3 O34 O31 59.4(12) . 2_776 ? 
O32 O34 O31 98.1(22) 2_776 2_776 ? 
O33 O34 O31 92.9(21) 2_776 2_776 ? 
Br2 Br2 Br2' 142.3(100) 2_757 2_757 ? 
Br2 Br2 Br2' 20.6(65) 2_757 . ? 
Br2' Br2 Br2' 162.9(57) 2_757 . ? 
Br2 Br2' Br2 17.1(57) 2_757 . ? 
Br2 Br2' Br2' 10.9(36) 2_757 2_757 ? 
Br2 Br2' Br2' 6.2(21) . 2_757 ? 
O100 C101 C102 108.6(29) . . ? 
C107 C106 O105 122.5(57) . . ? 
C112 C111 O110 116.2(26) . . ? 
C117 C116 O115 116.5(31) . . ? 
C122 C121 O120 122.6(32) . . ? 
C127 C126 O125 116.3(35) . . ? 
C132 C131 O130 109.7(33) . . ? 

_refine_diff_density_max    1.521 
_refine_diff_density_min   -1.274 
_refine_diff_density_rms    0.140