# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1522173'
_audit_update_record             
;
2017-11-18 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H60 Br4 N8 O12 Pd4 S4'
_chemical_formula_sum            'C84 H60 Br4 N8 O12 Pd4 S4'
_chemical_formula_weight         2246.88

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'
Br Br -0.6763 1.2805 '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'
Pd Pd 0.1215 3.9337 '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'

_space_group_crystal_system      MONOCLINIC
_space_group_IT_number           15
_space_group_name_H-M_alt        I2/c
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   43.3833(10)
_cell_length_b                   9.7679(2)
_cell_length_c                   38.6961(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.968(2)
_cell_angle_gamma                90
_cell_volume                     16336.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    14309
_cell_measurement_theta_min      4.087
_cell_measurement_theta_max      68.754

_exptl_crystal_description       PLATE
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_F_000             8832
_exptl_transmission_factor_min   .53
_exptl_transmission_factor_max   1.0
_exptl_crystal_size_max          .13
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .09
_exptl_absorpt_coefficient_mu    10.798
_shelx_estimated_absorpt_T_min   ,53
_shelx_estimated_absorpt_T_max   1.
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  .53
_exptl_absorpt_correction_T_max  1.
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14931
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.202
_diffrn_reflns_theta_max         68.822
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14931
_reflns_number_gt                12923
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXS (Sheldrick)'
_Computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Wingx SOFTWARE Faruggia)'
_computing_publication_material  'Wingx SOFTWARE Faruggia)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1260P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14931
_refine_ls_number_parameters     1040
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1481
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd4 Pd 0.13172(2) 0.82659(3) 0.17595(2) 0.01415(11) Uani 1 1 d . . . . .
Pd3 Pd 0.12579(2) 0.65982(3) 0.11336(2) 0.01368(11) Uani 1 1 d . . . . .
Br3 Br 0.24329(2) 1.05886(7) 0.12235(2) 0.03769(17) Uani 1 1 d . . . . .
Br4 Br 0.01285(2) 0.98228(7) 0.07982(2) 0.04064(18) Uani 1 1 d . . . . .
S4 S 0.18824(3) 0.70990(12) 0.22553(3) 0.0193(3) Uani 1 1 d . . . . .
S3 S 0.06812(3) 0.45738(12) 0.12172(3) 0.0153(2) Uani 1 1 d . . . . .
O12 O 0.16081(8) 0.5392(3) 0.14289(9) 0.0179(7) Uani 1 1 d . . . . .
O10 O 0.16910(9) 0.6922(4) 0.25363(9) 0.0256(8) Uani 1 1 d . . . . .
O11 O 0.20608(10) 0.8341(4) 0.22571(11) 0.0285(9) Uani 1 1 d . . . . .
O8 O 0.04456(8) 0.5173(4) 0.09781(9) 0.0210(8) Uani 1 1 d . . . . .
O9 O 0.08617(9) 0.3493(3) 0.10823(9) 0.0210(8) Uani 1 1 d . . . . .
O7 O 0.10103(8) 0.6755(3) 0.19434(9) 0.0201(8) Uani 1 1 d . . . . .
N10 N 0.15783(10) 0.7449(4) 0.08472(11) 0.0189(9) Uani 1 1 d . . . . .
N7 N 0.09118(10) 0.5768(4) 0.14003(11) 0.0163(8) Uani 1 1 d . . . . .
N8 N 0.16673(10) 0.6933(4) 0.18768(11) 0.0167(9) Uani 1 1 d . . . . .
C11X C 0.18985(12) 0.6998(5) 0.08521(13) 0.0206(11) Uani 1 1 d . . . . .
H11A H 0.1988 0.6942 0.1096 0.025 Uiso 1 1 calc R U . . .
H11B H 0.2018 0.7691 0.0733 0.025 Uiso 1 1 calc R U . . .
N9 N 0.09824(10) 0.9630(4) 0.16270(11) 0.0172(9) Uani 1 1 d . . . . .
C56 C 0.13872(12) 1.0718(5) 0.13848(13) 0.0185(10) Uani 1 1 d . . . . .
C79 C 0.05475(12) 0.9406(5) 0.07478(13) 0.0214(11) Uani 1 1 d . . . . .
C44 C 0.05517(13) 0.4808(6) 0.21960(14) 0.0260(12) Uani 1 1 d . . . . .
H44 H 0.0634 0.5381 0.2380 0.031 Uiso 1 1 calc R U . . .
C55 C 0.10612(12) 1.0652(5) 0.14440(13) 0.0185(10) Uani 1 1 d . . . . .
H55A H 0.0916 1.1318 0.1354 0.022 Uiso 1 1 calc R U . . .
C66 C 0.05650(18) 1.0765(10) 0.27675(16) 0.057(2) Uani 1 1 d . . . . .
H66 H 0.0534 1.1074 0.2995 0.068 Uiso 1 1 calc R U . . .
C80 C 0.07192(14) 1.0303(5) 0.05560(14) 0.0248(12) Uani 1 1 d . . . . .
H80 H 0.0626 1.1101 0.0453 0.030 Uiso 1 1 calc R U . . .
C51 C 0.21640(13) 0.3905(5) 0.17680(14) 0.0219(11) Uani 1 1 d . . . . .
H51 H 0.2097 0.3471 0.1555 0.026 Uiso 1 1 calc R U . . .
C73 C 0.17499(14) 0.3798(6) 0.02986(15) 0.0305(13) Uani 1 1 d . . . . .
H73 H 0.1588 0.3404 0.0151 0.037 Uiso 1 1 calc R U . . .
C72 C 0.20326(14) 0.3140(6) 0.03466(14) 0.0277(12) Uani 1 1 d . . . . .
H72 H 0.2066 0.2304 0.0230 0.033 Uiso 1 1 calc R U . . .
C65 C 0.07805(18) 1.1374(8) 0.25829(16) 0.047(2) Uani 1 1 d . . . . .
H65 H 0.0906 1.2087 0.2685 0.056 Uiso 1 1 calc R U . . .
C46 C 0.01971(13) 0.2999(6) 0.19773(15) 0.0280(12) Uani 1 1 d . . . . .
H46 H 0.0040 0.2358 0.2018 0.034 Uiso 1 1 calc R U . . .
C71 C 0.22693(14) 0.3721(6) 0.05689(14) 0.0274(12) Uani 1 1 d . . . . .
H71 H 0.2463 0.3271 0.0607 0.033 Uiso 1 1 calc R U . . .
C70 C 0.22203(14) 0.4956(6) 0.07341(14) 0.0258(12) Uani 1 1 d . . . . .
H70 H 0.2381 0.5346 0.0884 0.031 Uiso 1 1 calc R U . . .
C42 C 0.05205(11) 0.4100(5) 0.16007(13) 0.0166(10) Uani 1 1 d . . . . .
C53 C 0.25143(14) 0.4024(6) 0.22944(16) 0.0305(13) Uani 1 1 d . . . . .
H53 H 0.2685 0.3648 0.2432 0.037 Uiso 1 1 calc R U . . .
C67 C 0.03933(19) 0.9706(11) 0.2623(2) 0.063(3) Uani 1 1 d . . . . .
H67 H 0.0247 0.9263 0.2754 0.075 Uiso 1 1 calc R U . . .
C74 C 0.17013(13) 0.5028(6) 0.04641(14) 0.0256(12) Uani 1 1 d . . . . .
H74 H 0.1506 0.5466 0.0429 0.031 Uiso 1 1 calc R U . . .
C52 C 0.24152(14) 0.3416(6) 0.19770(16) 0.0283(13) Uani 1 1 d . . . . .
H52 H 0.2524 0.2641 0.1902 0.034 Uiso 1 1 calc R U . . .
C69 C 0.19349(13) 0.5628(6) 0.06807(12) 0.0211(11) Uani 1 1 d . . . . .
C43 C 0.06462(12) 0.4928(5) 0.18669(13) 0.0195(11) Uani 1 1 d . . . . .
C47 C 0.02976(12) 0.3140(5) 0.16481(14) 0.0220(11) Uani 1 1 d . . . . .
H47 H 0.0214 0.2586 0.1461 0.026 Uiso 1 1 calc R U . . .
C63 C 0.06401(13) 0.9915(6) 0.20935(14) 0.0244(12) Uani 1 1 d . . . . .
C62 C 0.06623(13) 0.9531(5) 0.17176(13) 0.0219(11) Uani 1 1 d . . . . .
H62A H 0.0586 0.8583 0.1678 0.026 Uiso 1 1 calc R U . . .
H62B H 0.0530 1.0150 0.1567 0.026 Uiso 1 1 calc R U . . .
C54 C 0.23653(14) 0.5171(6) 0.24094(15) 0.0266(12) Uani 1 1 d . . . . .
H54 H 0.2432 0.5612 0.2622 0.032 Uiso 1 1 calc R U . . .
C78 C 0.06763(13) 0.8238(5) 0.09027(13) 0.0194(11) Uani 1 1 d . . . . .
H78 H 0.0553 0.7634 0.1025 0.023 Uiso 1 1 calc R U . . .
C49 C 0.20150(12) 0.5050(5) 0.18820(13) 0.0184(10) Uani 1 1 d . . . . .
C64 C 0.08171(14) 1.0965(7) 0.22491(16) 0.0341(14) Uani 1 1 d . . . . .
H64 H 0.0966 1.1409 0.2123 0.041 Uiso 1 1 calc R U . . .
C50 C 0.17429(12) 0.5791(5) 0.17049(12) 0.0172(10) Uani 1 1 d . . . . .
C45 C 0.03313(14) 0.3819(6) 0.22499(14) 0.0307(13) Uani 1 1 d . . . . .
H45 H 0.0269 0.3691 0.2477 0.037 Uiso 1 1 calc R U . . .
C68 C 0.04284(17) 0.9259(9) 0.22844(18) 0.0490(19) Uani 1 1 d . . . . .
H68 H 0.0309 0.8517 0.2187 0.059 Uiso 1 1 calc R U . . .
C58 C 0.18815(12) 0.9625(5) 0.14987(13) 0.0177(10) Uani 1 1 d . . . . .
H58 H 0.2010 0.8935 0.1607 0.021 Uiso 1 1 calc R U . . .
C48 C 0.21118(13) 0.5643(5) 0.21961(13) 0.0202(11) Uani 1 1 d . . . . .
C81 C 0.10251(14) 1.0012(5) 0.05188(13) 0.0254(12) Uani 1 1 d . . . . .
H81 H 0.1144 1.0599 0.0387 0.031 Uiso 1 1 calc R U . . .
C75 C 0.14809(14) 0.8496(5) 0.06688(13) 0.0215(11) Uani 1 1 d . . . . .
H75 H 0.1615 0.9016 0.0538 0.026 Uiso 1 1 calc R U . . .
C76 C 0.11581(12) 0.8841(5) 0.06773(12) 0.0183(10) Uani 1 1 d . . . . .
C57 C 0.15698(12) 0.9651(5) 0.15419(12) 0.0172(10) Uani 1 1 d . . . . .
C60 C 0.18249(14) 1.1670(5) 0.11319(14) 0.0249(12) Uani 1 1 d . . . . .
H60 H 0.1914 1.2331 0.0991 0.030 Uiso 1 1 calc R U . . .
C59 C 0.20072(13) 1.0636(5) 0.12916(14) 0.0228(11) Uani 1 1 d . . . . .
C41 C 0.08765(11) 0.5912(5) 0.17433(13) 0.0168(10) Uani 1 1 d . . . . .
C77 C 0.09903(12) 0.7951(5) 0.08778(12) 0.0165(10) Uani 1 1 d . . . . .
Pd1 Pd 0.38700(2) 0.46219(3) 0.13871(2) 0.01338(10) Uani 1 1 d . . . . .
Pd2 Pd 0.36923(2) 0.63211(3) 0.07857(2) 0.01417(11) Uani 1 1 d . . . . .
Br2 Br 0.49405(2) 0.83198(6) 0.14747(2) 0.03006(15) Uani 1 1 d . . . . .
Br1 Br 0.26080(2) 0.68894(6) 0.15813(2) 0.02535(14) Uani 1 1 d . . . . .
S2 S 0.31764(3) 0.47319(13) 0.03132(3) 0.0192(3) Uani 1 1 d . . . . .
S1 S 0.44180(3) 0.27304(12) 0.11833(3) 0.0170(2) Uani 1 1 d . . . . .
O1 O 0.40554(8) 0.5236(3) 0.05478(9) 0.0182(7) Uani 1 1 d . . . . .
O6 O 0.35324(9) 0.3212(3) 0.11351(9) 0.0203(8) Uani 1 1 d . . . . .
O4 O 0.33579(10) 0.4943(4) 0.00251(9) 0.0273(9) Uani 1 1 d . . . . .
O2 O 0.46507(8) 0.3259(4) 0.14360(9) 0.0219(8) Uani 1 1 d . . . . .
O5 O 0.29229(9) 0.5637(4) 0.03465(10) 0.0268(8) Uani 1 1 d . . . . .
O3 O 0.42465(10) 0.1547(4) 0.12810(11) 0.0275(9) Uani 1 1 d . . . . .
N1 N 0.41759(10) 0.3962(4) 0.10454(10) 0.0169(9) Uani 1 1 d . . . . .
N5 N 0.36052(10) 0.5291(4) 0.17656(10) 0.0174(9) Uani 1 1 d . . . . .
N3 N 0.39517(10) 0.7997(4) 0.09037(11) 0.0197(9) Uani 1 1 d . . . . .
C6X C 0.33108(12) 0.4665(5) 0.18572(13) 0.0201(11) Uani 1 1 d . . . . .
H6X1 H 0.3197 0.4286 0.1646 0.024 Uiso 1 1 calc R U . . .
H6X2 H 0.3180 0.5378 0.1952 0.024 Uiso 1 1 calc R U . . .
C4H2 C 0.42483(13) 0.8335(6) 0.07694(14) 0.0221(11) Uani 1 1 d . . . . .
H4H1 H 0.4374 0.7493 0.0759 0.027 Uiso 1 1 calc R U . . .
H4H2 H 0.4363 0.8985 0.0929 0.027 Uiso 1 1 calc R U . . .
N2 N 0.34036(9) 0.4705(4) 0.06814(10) 0.0148(8) Uani 1 1 d . . . . .
C37 C 0.44306(12) 0.6499(5) 0.14895(13) 0.0181(10) Uani 1 1 d . . . . .
H37 H 0.4534 0.5988 0.1325 0.022 Uiso 1 1 calc R U . . .
C34 C 0.37135(12) 0.6321(5) 0.19360(13) 0.0205(11) Uani 1 1 d . . . . .
H34 H 0.3607 0.6732 0.2114 0.025 Uiso 1 1 calc R U . . .
C3 C 0.44378(13) 0.3446(5) 0.05508(13) 0.0186(11) Uani 1 1 d . . . . .
C18 C 0.41352(14) 1.0212(6) -0.02412(15) 0.0278(13) Uani 1 1 d . . . . .
H18 H 0.4117 1.0646 -0.0462 0.033 Uiso 1 1 calc R U . . .
C13 C 0.28001(14) 0.0922(6) 0.01983(15) 0.0311(13) Uani 1 1 d . . . . .
H13 H 0.2669 0.0375 0.0045 0.037 Uiso 1 1 calc R U . . .
C14 C 0.28560(12) 0.2280(6) 0.01118(14) 0.0252(12) Uani 1 1 d . . . . .
H14 H 0.2762 0.2683 -0.0094 0.030 Uiso 1 1 calc R U . . .
C6 C 0.48736(13) 0.1611(6) 0.03526(16) 0.0287(13) Uani 1 1 d . . . . .
H6 H 0.5023 0.0988 0.0280 0.034 Uiso 1 1 calc R U . . .
C39 C 0.44234(16) 0.8459(6) 0.18788(16) 0.0348(15) Uani 1 1 d . . . . .
H39 H 0.4518 0.9275 0.1970 0.042 Uiso 1 1 calc R U . . .
C19 C 0.40134(13) 1.0829(6) 0.00418(14) 0.0256(12) Uani 1 1 d . . . . .
H19 H 0.3907 1.1676 0.0012 0.031 Uiso 1 1 calc R U . . .
C16 C 0.43147(14) 0.8348(6) 0.01263(14) 0.0259(12) Uani 1 1 d . . . . .
H16 H 0.4416 0.7487 0.0154 0.031 Uiso 1 1 calc R U . . .
C11 C 0.31289(14) 0.1133(5) 0.07323(15) 0.0265(12) Uani 1 1 d . . . . .
H11 H 0.3221 0.0738 0.0941 0.032 Uiso 1 1 calc R U . . .
C25 C 0.29826(11) 0.7558(5) 0.14301(13) 0.0182(10) Uani 1 1 d . . . . .
C20 C 0.40460(13) 1.0219(5) 0.03638(14) 0.0243(12) Uani 1 1 d . . . . .
H20 H 0.3963 1.0651 0.0555 0.029 Uiso 1 1 calc R U . . .
C17 C 0.42834(15) 0.8962(6) -0.01984(15) 0.0317(13) Uani 1 1 d . . . . .
H17 H 0.4364 0.8525 -0.0391 0.038 Uiso 1 1 calc R U . . .
C30 C 0.34164(14) 0.2753(6) 0.27156(14) 0.0287(13) Uani 1 1 d . . . . .
H30 H 0.3397 0.2926 0.2954 0.034 Uiso 1 1 calc R U . . .
C32 C 0.35334(18) 0.1217(6) 0.22608(16) 0.0411(17) Uani 1 1 d . . . . .
H32 H 0.3594 0.0335 0.2188 0.049 Uiso 1 1 calc R U . . .
C29 C 0.33498(13) 0.3783(5) 0.24702(13) 0.0224(11) Uani 1 1 d . . . . .
H29 H 0.3289 0.4663 0.2544 0.027 Uiso 1 1 calc R U . . .
C31 C 0.35104(15) 0.1487(6) 0.26103(15) 0.0302(13) Uani 1 1 d . . . . .
H31 H 0.3560 0.0792 0.2778 0.036 Uiso 1 1 calc R U . . .
C1 C 0.42061(11) 0.4304(5) 0.07105(12) 0.0156(10) Uani 1 1 d . . . . .
C9 C 0.31868(12) 0.2481(5) 0.06504(13) 0.0208(11) Uani 1 1 d . . . . .
C40 C 0.41453(14) 0.8016(6) 0.19886(15) 0.0323(13) Uani 1 1 d . . . . .
H40 H 0.4049 0.8514 0.2160 0.039 Uiso 1 1 calc R U . . .
C10 C 0.33942(12) 0.3492(5) 0.08470(13) 0.0166(10) Uani 1 1 d . . . . .
C35 C 0.40082(13) 0.6833(5) 0.18443(13) 0.0210(11) Uani 1 1 d . . . . .
C2 C 0.45741(11) 0.2490(5) 0.07829(13) 0.0169(10) Uani 1 1 d . . . . .
C5 C 0.47403(13) 0.2565(6) 0.01182(14) 0.0284(12) Uani 1 1 d . . . . .
H5 H 0.4801 0.2583 -0.0112 0.034 Uiso 1 1 calc R U . . .
C38 C 0.45628(13) 0.7691(5) 0.16337(13) 0.0218(11) Uiso 1 1 d . . . . .
C4 C 0.45191(13) 0.3497(6) 0.02141(14) 0.0241(12) Uani 1 1 d . . . . .
H4 H 0.4428 0.4145 0.0053 0.029 Uiso 1 1 calc R U . . .
C33 C 0.34674(16) 0.2258(6) 0.20156(15) 0.0337(14) Uani 1 1 d . . . . .
H33 H 0.3488 0.2089 0.1777 0.040 Uiso 1 1 calc R U . . .
C21 C 0.38420(13) 0.8804(5) 0.11279(14) 0.0223(11) Uani 1 1 d . . . . .
H21A H 0.3952 0.9587 0.1217 0.027 Uiso 1 1 calc R U . . .
C23 C 0.34048(12) 0.7279(5) 0.10700(12) 0.0166(10) Uani 1 1 d . . . . .
C22 C 0.35429(12) 0.8445(5) 0.12346(13) 0.0191(11) Uani 1 1 d . . . . .
C7 C 0.47918(13) 0.1556(6) 0.06915(16) 0.0257(12) Uani 1 1 d . . . . .
H7 H 0.4881 0.0906 0.0853 0.031 Uiso 1 1 calc R U . . .
C36 C 0.41465(12) 0.6070(5) 0.15892(12) 0.0165(10) Uani 1 1 d . . . . .
C24 C 0.31162(12) 0.6857(5) 0.11657(13) 0.0183(10) Uani 1 1 d . . . . .
H24 H 0.3012 0.6104 0.1053 0.022 Uiso 1 1 calc R U . . .
C12 C 0.29330(15) 0.0366(6) 0.05027(15) 0.0325(14) Uani 1 1 d . . . . .
H12 H 0.2890 -0.0560 0.0557 0.039 Uiso 1 1 calc R U . . .
C27 C 0.34021(14) 0.9134(5) 0.14942(14) 0.0251(12) Uani 1 1 d . . . . .
H27 H 0.3500 0.9908 0.1604 0.030 Uiso 1 1 calc R U . . .
C8 C 0.30561(13) 0.3011(5) 0.03410(13) 0.0213(11) Uani 1 1 d . . . . .
C26 C 0.31185(12) 0.8691(5) 0.15933(13) 0.0202(11) Uani 1 1 d . . . . .
H26 H 0.3020 0.9157 0.1769 0.024 Uiso 1 1 calc R U . . .
C28 C 0.33719(13) 0.3535(5) 0.21223(14) 0.0206(11) Uani 1 1 d . . . . .
C15 C 0.42010(12) 0.8967(5) 0.04106(13) 0.0196(11) Uani 1 1 d . . . . .
C61 C 0.15132(13) 1.1726(5) 0.11806(14) 0.0223(11) Uani 1 1 d . . . . .
H61 H 0.1387 1.2435 0.1078 0.027 Uiso 1 1 calc R U . . .


_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
Pd4 C57 1.975(5) . ?
Pd4 N9 2.005(4) . ?
Pd4 N8 2.022(4) . ?
Pd4 O7 2.150(4) . ?
Pd4 Pd3 2.9119(5) . ?
Pd3 C77 1.968(5) . ?
Pd3 N10 2.029(4) . ?
Pd3 N7 2.061(4) . ?
Pd3 O12 2.168(3) . ?
Br3 C59 1.888(6) . ?
Br4 C79 1.889(5) . ?
S4 O10 1.435(4) . ?
S4 O11 1.439(4) . ?
S4 N8 1.675(4) . ?
S4 C48 1.762(5) . ?
S3 O9 1.439(4) . ?
S3 O8 1.442(4) . ?
S3 N7 1.655(4) . ?
S3 C42 1.755(5) . ?
O12 C50 1.236(6) . ?
O7 C41 1.240(6) . ?
N10 C75 1.284(7) . ?
N10 C11X 1.456(6) . ?
N7 C41 1.356(6) . ?
N8 C50 1.353(6) . ?
C11X C69 1.508(7) . ?
C11X H11A 0.9900 . ?
C11X H11B 0.9900 . ?
N9 C55 1.288(7) . ?
N9 C62 1.464(7) . ?
C56 C61 1.403(7) . ?
C56 C57 1.414(7) . ?
C56 C55 1.454(7) . ?
C79 C78 1.384(7) . ?
C79 C80 1.403(8) . ?
C44 C43 1.376(7) . ?
C44 C45 1.387(8) . ?
C44 H44 0.9500 . ?
C55 H55A 0.9500 . ?
C66 C65 1.362(12) . ?
C66 C67 1.367(13) . ?
C66 H66 0.9500 . ?
C80 C81 1.377(8) . ?
C80 H80 0.9500 . ?
C51 C49 1.383(7) . ?
C51 C52 1.384(8) . ?
C51 H51 0.9500 . ?
C73 C72 1.383(8) . ?
C73 C74 1.386(8) . ?
C73 H73 0.9500 . ?
C72 C71 1.401(8) . ?
C72 H72 0.9500 . ?
C65 C64 1.374(8) . ?
C65 H65 0.9500 . ?
C46 C47 1.388(7) . ?
C46 C45 1.410(8) . ?
C46 H46 0.9500 . ?
C71 C70 1.389(8) . ?
C71 H71 0.9500 . ?
C70 C69 1.401(8) . ?
C70 H70 0.9500 . ?
C42 C47 1.371(7) . ?
C42 C43 1.384(7) . ?
C53 C54 1.386(8) . ?
C53 C52 1.398(9) . ?
C53 H53 0.9500 . ?
C67 C68 1.401(11) . ?
C67 H67 0.9500 . ?
C74 C69 1.388(7) . ?
C74 H74 0.9500 . ?
C52 H52 0.9500 . ?
C43 C41 1.495(7) . ?
C47 H47 0.9500 . ?
C63 C68 1.385(8) . ?
C63 C64 1.387(9) . ?
C63 C62 1.513(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C54 C48 1.395(7) . ?
C54 H54 0.9500 . ?
C78 C77 1.402(7) . ?
C78 H78 0.9500 . ?
C49 C48 1.379(7) . ?
C49 C50 1.499(7) . ?
C64 H64 0.9500 . ?
C45 H45 0.9500 . ?
C68 H68 0.9500 . ?
C58 C57 1.377(7) . ?
C58 C59 1.411(7) . ?
C58 H58 0.9500 . ?
C81 C76 1.398(7) . ?
C81 H81 0.9500 . ?
C75 C76 1.444(8) . ?
C75 H75 0.9500 . ?
C76 C77 1.409(7) . ?
C60 C61 1.382(8) . ?
C60 C59 1.394(8) . ?
C60 H60 0.9500 . ?
Pd1 C36 1.972(5) . ?
Pd1 N5 2.045(4) . ?
Pd1 N1 2.057(4) . ?
Pd1 O6 2.178(4) . ?
Pd1 Pd2 2.9076(5) . ?
Pd2 C23 1.969(5) . ?
Pd2 N3 2.016(4) . ?
Pd2 N2 2.033(4) . ?
Pd2 O1 2.169(4) . ?
Br2 C38 1.901(6) . ?
Br1 C25 1.891(5) . ?
S2 O5 1.426(4) . ?
S2 O4 1.434(4) . ?
S2 N2 1.661(4) . ?
S2 C8 1.766(5) . ?
S1 O2 1.439(4) . ?
S1 O3 1.443(4) . ?
S1 N1 1.654(4) . ?
S1 C2 1.759(5) . ?
O1 C1 1.258(6) . ?
O6 C10 1.250(6) . ?
N1 C1 1.355(6) . ?
N5 C34 1.271(6) . ?
N5 C6X 1.486(6) . ?
N3 C21 1.293(7) . ?
N3 C4H2 1.467(7) . ?
C6X C28 1.515(7) . ?
C6X H6X1 0.9900 . ?
C6X H6X2 0.9900 . ?
C4H2 C15 1.517(7) . ?
C4H2 H4H1 0.9900 . ?
C4H2 H4H2 0.9900 . ?
N2 C10 1.349(6) . ?
C37 C36 1.388(7) . ?
C37 C38 1.393(7) . ?
C37 H37 0.9500 . ?
C34 C35 1.446(8) . ?
C34 H34 0.9500 . ?
C3 C4 1.380(7) . ?
C3 C2 1.391(7) . ?
C3 C1 1.484(7) . ?
C18 C17 1.382(8) . ?
C18 C19 1.394(8) . ?
C18 H18 0.9500 . ?
C13 C12 1.378(9) . ?
C13 C14 1.394(9) . ?
C13 H13 0.9500 . ?
C14 C8 1.385(7) . ?
C14 H14 0.9500 . ?
C6 C7 1.389(8) . ?
C6 C5 1.391(8) . ?
C6 H6 0.9500 . ?
C39 C40 1.383(9) . ?
C39 C38 1.388(8) . ?
C39 H39 0.9500 . ?
C19 C20 1.377(7) . ?
C19 H19 0.9500 . ?
C16 C15 1.383(8) . ?
C16 C17 1.389(8) . ?
C16 H16 0.9500 . ?
C11 C9 1.382(8) . ?
C11 C12 1.394(8) . ?
C11 H11 0.9500 . ?
C25 C26 1.380(7) . ?
C25 C24 1.398(7) . ?
C20 C15 1.400(8) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C30 C31 1.374(8) . ?
C30 C29 1.397(8) . ?
C30 H30 0.9500 . ?
C32 C31 1.390(8) . ?
C32 C33 1.403(8) . ?
C32 H32 0.9500 . ?
C29 C28 1.379(7) . ?
C29 H29 0.9500 . ?
C31 H31 0.9500 . ?
C9 C8 1.381(7) . ?
C9 C10 1.498(7) . ?
C40 C35 1.395(8) . ?
C40 H40 0.9500 . ?
C35 C36 1.411(7) . ?
C2 C7 1.381(7) . ?
C5 C4 1.396(8) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C33 C28 1.388(8) . ?
C33 H33 0.9500 . ?
C21 C22 1.439(8) . ?
C21 H21A 0.9500 . ?
C23 C24 1.398(7) . ?
C23 C22 1.413(7) . ?
C22 C27 1.393(7) . ?
C7 H7 0.9500 . ?
C24 H24 0.9500 . ?
C12 H12 0.9500 . ?
C27 C26 1.389(8) . ?
C27 H27 0.9500 . ?
C26 H26 0.9500 . ?
C61 H61 0.9500 . ?

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
C57 Pd4 N9 81.5(2) . . ?
C57 Pd4 N8 95.92(19) . . ?
N9 Pd4 N8 177.29(18) . . ?
C57 Pd4 O7 173.67(17) . . ?
N9 Pd4 O7 94.87(16) . . ?
N8 Pd4 O7 87.61(15) . . ?
C57 Pd4 Pd3 92.35(13) . . ?
N9 Pd4 Pd3 98.57(11) . . ?
N8 Pd4 Pd3 80.62(11) . . ?
O7 Pd4 Pd3 83.03(9) . . ?
C77 Pd3 N10 81.52(19) . . ?
C77 Pd3 N7 95.30(19) . . ?
N10 Pd3 N7 176.44(16) . . ?
C77 Pd3 O12 170.28(17) . . ?
N10 Pd3 O12 91.64(15) . . ?
N7 Pd3 O12 91.70(15) . . ?
C77 Pd3 Pd4 92.78(14) . . ?
N10 Pd3 Pd4 102.11(11) . . ?
N7 Pd3 Pd4 79.59(11) . . ?
O12 Pd3 Pd4 81.85(9) . . ?
O10 S4 O11 116.4(2) . . ?
O10 S4 N8 109.6(2) . . ?
O11 S4 N8 110.2(2) . . ?
O10 S4 C48 111.8(2) . . ?
O11 S4 C48 111.8(3) . . ?
N8 S4 C48 95.0(2) . . ?
O9 S3 O8 116.3(2) . . ?
O9 S3 N7 110.1(2) . . ?
O8 S3 N7 110.9(2) . . ?
O9 S3 C42 112.4(2) . . ?
O8 S3 C42 109.7(2) . . ?
N7 S3 C42 95.4(2) . . ?
C50 O12 Pd3 122.8(3) . . ?
C41 O7 Pd4 121.3(3) . . ?
C75 N10 C11X 121.1(5) . . ?
C75 N10 Pd3 114.2(4) . . ?
C11X N10 Pd3 124.5(3) . . ?
C41 N7 S3 112.1(3) . . ?
C41 N7 Pd3 126.7(3) . . ?
S3 N7 Pd3 120.2(2) . . ?
C50 N8 S4 111.7(3) . . ?
C50 N8 Pd4 129.0(3) . . ?
S4 N8 Pd4 119.0(2) . . ?
N10 C11X C69 113.5(4) . . ?
N10 C11X H11A 108.9 . . ?
C69 C11X H11A 108.9 . . ?
N10 C11X H11B 108.9 . . ?
C69 C11X H11B 108.9 . . ?
H11A C11X H11B 107.7 . . ?
C55 N9 C62 119.0(4) . . ?
C55 N9 Pd4 115.8(4) . . ?
C62 N9 Pd4 125.2(3) . . ?
C61 C56 C57 121.9(5) . . ?
C61 C56 C55 123.5(5) . . ?
C57 C56 C55 114.6(4) . . ?
C78 C79 C80 122.1(5) . . ?
C78 C79 Br4 119.3(4) . . ?
C80 C79 Br4 118.7(4) . . ?
C43 C44 C45 117.5(5) . . ?
C43 C44 H44 121.2 . . ?
C45 C44 H44 121.2 . . ?
N9 C55 C56 115.4(4) . . ?
N9 C55 H55A 122.3 . . ?
C56 C55 H55A 122.3 . . ?
C65 C66 C67 119.4(6) . . ?
C65 C66 H66 120.3 . . ?
C67 C66 H66 120.3 . . ?
C81 C80 C79 119.1(5) . . ?
C81 C80 H80 120.4 . . ?
C79 C80 H80 120.4 . . ?
C49 C51 C52 117.3(5) . . ?
C49 C51 H51 121.4 . . ?
C52 C51 H51 121.4 . . ?
C72 C73 C74 120.6(5) . . ?
C72 C73 H73 119.7 . . ?
C74 C73 H73 119.7 . . ?
C73 C72 C71 119.2(5) . . ?
C73 C72 H72 120.4 . . ?
C71 C72 H72 120.4 . . ?
C66 C65 C64 120.4(8) . . ?
C66 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C70 C71 C72 120.0(6) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C70 C69 120.5(6) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C47 C42 C43 122.5(5) . . ?
C47 C42 S3 129.0(4) . . ?
C43 C42 S3 108.4(4) . . ?
C54 C53 C52 120.6(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C66 C67 C68 121.3(7) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C73 C74 C69 120.8(5) . . ?
C73 C74 H74 119.6 . . ?
C69 C74 H74 119.6 . . ?
C51 C52 C53 122.2(5) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C74 C69 C70 118.7(5) . . ?
C74 C69 C11X 122.8(5) . . ?
C70 C69 C11X 118.4(5) . . ?
C44 C43 C42 120.6(5) . . ?
C44 C43 C41 127.7(5) . . ?
C42 C43 C41 111.6(5) . . ?
C42 C47 C46 118.1(5) . . ?
C42 C47 H47 120.9 . . ?
C46 C47 H47 120.9 . . ?
C68 C63 C64 118.6(6) . . ?
C68 C63 C62 119.9(6) . . ?
C64 C63 C62 121.4(5) . . ?
N9 C62 C63 110.8(4) . . ?
N9 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
N9 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C53 C54 C48 116.3(5) . . ?
C53 C54 H54 121.9 . . ?
C48 C54 H54 121.9 . . ?
C79 C78 C77 119.6(5) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C48 C49 C51 120.4(5) . . ?
C48 C49 C50 111.6(4) . . ?
C51 C49 C50 128.0(5) . . ?
C65 C64 C63 121.2(7) . . ?
C65 C64 H64 119.4 . . ?
C63 C64 H64 119.4 . . ?
O12 C50 N8 124.6(5) . . ?
O12 C50 C49 122.5(4) . . ?
N8 C50 C49 112.8(4) . . ?
C44 C45 C46 121.9(5) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C63 C68 C67 119.0(8) . . ?
C63 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C57 C58 C59 119.2(5) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C49 C48 C54 123.2(5) . . ?
C49 C48 S4 108.7(4) . . ?
C54 C48 S4 128.0(4) . . ?
C80 C81 C76 119.2(5) . . ?
C80 C81 H81 120.4 . . ?
C76 C81 H81 120.4 . . ?
N10 C75 C76 116.7(5) . . ?
N10 C75 H75 121.7 . . ?
C76 C75 H75 121.7 . . ?
C81 C76 C77 122.2(5) . . ?
C81 C76 C75 123.1(5) . . ?
C77 C76 C75 114.6(4) . . ?
C58 C57 C56 118.7(5) . . ?
C58 C57 Pd4 128.8(4) . . ?
C56 C57 Pd4 112.2(4) . . ?
C61 C60 C59 119.5(5) . . ?
C61 C60 H60 120.2 . . ?
C59 C60 H60 120.2 . . ?
C60 C59 C58 121.8(5) . . ?
C60 C59 Br3 118.7(4) . . ?
C58 C59 Br3 119.5(4) . . ?
O7 C41 N7 126.4(5) . . ?
O7 C41 C43 121.1(5) . . ?
N7 C41 C43 112.4(4) . . ?
C78 C77 C76 117.7(4) . . ?
C78 C77 Pd3 129.3(4) . . ?
C76 C77 Pd3 112.4(4) . . ?
C36 Pd1 N5 81.19(19) . . ?
C36 Pd1 N1 94.34(19) . . ?
N5 Pd1 N1 173.90(16) . . ?
C36 Pd1 O6 173.38(17) . . ?
N5 Pd1 O6 97.18(15) . . ?
N1 Pd1 O6 87.72(15) . . ?
C36 Pd1 Pd2 91.04(13) . . ?
N5 Pd1 Pd2 105.32(11) . . ?
N1 Pd1 Pd2 78.79(11) . . ?
O6 Pd1 Pd2 83.18(9) . . ?
C23 Pd2 N3 81.72(19) . . ?
C23 Pd2 N2 94.05(19) . . ?
N3 Pd2 N2 175.70(18) . . ?
C23 Pd2 O1 170.98(16) . . ?
N3 Pd2 O1 94.65(16) . . ?
N2 Pd2 O1 89.65(15) . . ?
C23 Pd2 Pd1 87.76(13) . . ?
N3 Pd2 Pd1 100.25(12) . . ?
N2 Pd2 Pd1 80.31(11) . . ?
O1 Pd2 Pd1 84.76(9) . . ?
O5 S2 O4 117.4(2) . . ?
O5 S2 N2 109.7(2) . . ?
O4 S2 N2 110.1(2) . . ?
O5 S2 C8 110.5(3) . . ?
O4 S2 C8 111.7(2) . . ?
N2 S2 C8 95.1(2) . . ?
O2 S1 O3 117.2(2) . . ?
O2 S1 N1 110.3(2) . . ?
O3 S1 N1 109.8(2) . . ?
O2 S1 C2 110.2(2) . . ?
O3 S1 C2 111.8(2) . . ?
N1 S1 C2 95.5(2) . . ?
C1 O1 Pd2 120.4(3) . . ?
C10 O6 Pd1 120.9(3) . . ?
C1 N1 S1 112.1(4) . . ?
C1 N1 Pd1 131.2(3) . . ?
S1 N1 Pd1 116.6(2) . . ?
C34 N5 C6X 119.3(4) . . ?
C34 N5 Pd1 114.8(4) . . ?
C6X N5 Pd1 125.9(3) . . ?
C21 N3 C4H2 119.0(4) . . ?
C21 N3 Pd2 114.6(4) . . ?
C4H2 N3 Pd2 126.3(4) . . ?
N5 C6X C28 111.0(4) . . ?
N5 C6X H6X1 109.4 . . ?
C28 C6X H6X1 109.4 . . ?
N5 C6X H6X2 109.4 . . ?
C28 C6X H6X2 109.4 . . ?
H6X1 C6X H6X2 108.0 . . ?
N3 C4H2 C15 111.3(4) . . ?
N3 C4H2 H4H1 109.4 . . ?
C15 C4H2 H4H1 109.4 . . ?
N3 C4H2 H4H2 109.4 . . ?
C15 C4H2 H4H2 109.4 . . ?
H4H1 C4H2 H4H2 108.0 . . ?
C10 N2 S2 112.4(3) . . ?
C10 N2 Pd2 129.1(3) . . ?
S2 N2 Pd2 117.9(2) . . ?
C36 C37 C38 119.1(5) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
N5 C34 C35 116.2(5) . . ?
N5 C34 H34 121.9 . . ?
C35 C34 H34 121.9 . . ?
C4 C3 C2 120.3(5) . . ?
C4 C3 C1 127.6(5) . . ?
C2 C3 C1 112.0(5) . . ?
C17 C18 C19 119.4(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C12 C13 C14 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C8 C14 C13 116.7(5) . . ?
C8 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C40 C39 C38 119.0(5) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C15 C16 C17 121.1(5) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C9 C11 C12 118.6(5) . . ?
C9 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C26 C25 C24 122.7(5) . . ?
C26 C25 Br1 118.7(4) . . ?
C24 C25 Br1 118.6(4) . . ?
C19 C20 C15 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C31 C32 C33 119.5(6) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C28 C29 C30 120.6(5) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
O1 C1 N1 124.6(5) . . ?
O1 C1 C3 122.8(4) . . ?
N1 C1 C3 112.6(4) . . ?
C11 C9 C8 119.1(5) . . ?
C11 C9 C10 128.6(5) . . ?
C8 C9 C10 112.1(5) . . ?
C39 C40 C35 119.3(5) . . ?
C39 C40 H40 120.4 . . ?
C35 C40 H40 120.4 . . ?
O6 C10 N2 125.7(4) . . ?
O6 C10 C9 122.0(5) . . ?
N2 C10 C9 112.3(4) . . ?
C40 C35 C36 121.7(5) . . ?
C40 C35 C34 122.9(5) . . ?
C36 C35 C34 115.3(5) . . ?
C7 C2 C3 122.7(5) . . ?
C7 C2 S1 129.6(4) . . ?
C3 C2 S1 107.7(4) . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C39 C38 C37 122.5(5) . . ?
C39 C38 Br2 119.0(4) . . ?
C37 C38 Br2 118.5(4) . . ?
C3 C4 C5 117.7(5) . . ?
C3 C4 H4 121.1 . . ?
C5 C4 H4 121.1 . . ?
C28 C33 C32 119.9(5) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
N3 C21 C22 115.9(5) . . ?
N3 C21 H21A 122.0 . . ?
C22 C21 H21A 122.0 . . ?
C24 C23 C22 118.2(5) . . ?
C24 C23 Pd2 129.3(4) . . ?
C22 C23 Pd2 111.7(4) . . ?
C27 C22 C23 121.3(5) . . ?
C27 C22 C21 123.5(5) . . ?
C23 C22 C21 115.2(5) . . ?
C2 C7 C6 116.9(5) . . ?
C2 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
C37 C36 C35 118.4(5) . . ?
C37 C36 Pd1 129.1(4) . . ?
C35 C36 Pd1 112.1(4) . . ?
C25 C24 C23 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C26 C27 C22 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C9 C8 C14 123.3(5) . . ?
C9 C8 S2 108.0(4) . . ?
C14 C8 S2 128.6(4) . . ?
C25 C26 C27 118.5(5) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C29 C28 C33 119.7(5) . . ?
C29 C28 C6X 120.7(5) . . ?
C33 C28 C6X 119.5(5) . . ?
C16 C15 C20 118.6(5) . . ?
C16 C15 C4H2 121.4(5) . . ?
C20 C15 C4H2 120.0(5) . . ?
C60 C61 C56 118.8(5) . . ?
C60 C61 H61 120.6 . . ?
C56 C61 H61 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 S3 N7 C41 -118.3(4) . . . . ?
O8 S3 N7 C41 111.5(4) . . . . ?
C42 S3 N7 C41 -2.0(4) . . . . ?
O9 S3 N7 Pd3 51.1(3) . . . . ?
O8 S3 N7 Pd3 -79.0(3) . . . . ?
C42 S3 N7 Pd3 167.4(3) . . . . ?
O10 S4 N8 C50 -112.2(4) . . . . ?
O11 S4 N8 C50 118.5(4) . . . . ?
C48 S4 N8 C50 3.1(4) . . . . ?
O10 S4 N8 Pd4 61.9(3) . . . . ?
O11 S4 N8 Pd4 -67.4(3) . . . . ?
C48 S4 N8 Pd4 177.2(3) . . . . ?
C75 N10 C11X C69 -112.9(5) . . . . ?
Pd3 N10 C11X C69 70.9(5) . . . . ?
C62 N9 C55 C56 176.2(4) . . . . ?
Pd4 N9 C55 C56 -4.7(6) . . . . ?
C61 C56 C55 N9 177.4(5) . . . . ?
C57 C56 C55 N9 -0.8(7) . . . . ?
C78 C79 C80 C81 0.3(8) . . . . ?
Br4 C79 C80 C81 179.7(4) . . . . ?
C74 C73 C72 C71 0.9(9) . . . . ?
C67 C66 C65 C64 2.5(11) . . . . ?
C73 C72 C71 C70 -1.0(8) . . . . ?
C72 C71 C70 C69 0.1(8) . . . . ?
O9 S3 C42 C47 -66.9(5) . . . . ?
O8 S3 C42 C47 64.2(5) . . . . ?
N7 S3 C42 C47 178.7(5) . . . . ?
O9 S3 C42 C43 116.2(4) . . . . ?
O8 S3 C42 C43 -112.8(4) . . . . ?
N7 S3 C42 C43 1.7(4) . . . . ?
C65 C66 C67 C68 -1.9(12) . . . . ?
C72 C73 C74 C69 0.2(9) . . . . ?
C49 C51 C52 C53 1.2(9) . . . . ?
C54 C53 C52 C51 -1.2(9) . . . . ?
C73 C74 C69 C70 -1.1(8) . . . . ?
C73 C74 C69 C11X 176.8(5) . . . . ?
C71 C70 C69 C74 1.0(8) . . . . ?
C71 C70 C69 C11X -177.1(5) . . . . ?
N10 C11X C69 C74 15.6(7) . . . . ?
N10 C11X C69 C70 -166.4(4) . . . . ?
C45 C44 C43 C42 1.0(8) . . . . ?
C45 C44 C43 C41 179.5(5) . . . . ?
C47 C42 C43 C44 0.5(8) . . . . ?
S3 C42 C43 C44 177.7(4) . . . . ?
C47 C42 C43 C41 -178.2(5) . . . . ?
S3 C42 C43 C41 -1.0(5) . . . . ?
C43 C42 C47 C46 -0.3(8) . . . . ?
S3 C42 C47 C46 -176.8(4) . . . . ?
C45 C46 C47 C42 -1.4(8) . . . . ?
C55 N9 C62 C63 -104.6(5) . . . . ?
Pd4 N9 C62 C63 76.4(5) . . . . ?
C68 C63 C62 N9 -145.5(6) . . . . ?
C64 C63 C62 N9 37.8(7) . . . . ?
C52 C53 C54 C48 1.5(9) . . . . ?
C80 C79 C78 C77 1.9(8) . . . . ?
Br4 C79 C78 C77 -177.5(4) . . . . ?
C52 C51 C49 C48 -1.6(8) . . . . ?
C52 C51 C49 C50 179.0(5) . . . . ?
C66 C65 C64 C63 -0.9(10) . . . . ?
C68 C63 C64 C65 -1.4(9) . . . . ?
C62 C63 C64 C65 175.3(6) . . . . ?
Pd3 O12 C50 N8 8.0(7) . . . . ?
Pd3 O12 C50 C49 -171.1(3) . . . . ?
S4 N8 C50 O12 175.9(4) . . . . ?
Pd4 N8 C50 O12 2.6(8) . . . . ?
S4 N8 C50 C49 -5.0(5) . . . . ?
Pd4 N8 C50 C49 -178.3(3) . . . . ?
C48 C49 C50 O12 -176.0(5) . . . . ?
C51 C49 C50 O12 3.4(8) . . . . ?
C48 C49 C50 N8 4.8(6) . . . . ?
C51 C49 C50 N8 -175.7(5) . . . . ?
C43 C44 C45 C46 -2.7(9) . . . . ?
C47 C46 C45 C44 2.9(9) . . . . ?
C64 C63 C68 C67 2.0(10) . . . . ?
C62 C63 C68 C67 -174.8(6) . . . . ?
C66 C67 C68 C63 -0.4(12) . . . . ?
C51 C49 C48 C54 2.1(8) . . . . ?
C50 C49 C48 C54 -178.5(5) . . . . ?
C51 C49 C48 S4 178.2(4) . . . . ?
C50 C49 C48 S4 -2.4(6) . . . . ?
C53 C54 C48 C49 -2.0(8) . . . . ?
C53 C54 C48 S4 -177.2(4) . . . . ?
O10 S4 C48 C49 113.2(4) . . . . ?
O11 S4 C48 C49 -114.3(4) . . . . ?
N8 S4 C48 C49 -0.3(4) . . . . ?
O10 S4 C48 C54 -71.0(6) . . . . ?
O11 S4 C48 C54 61.5(6) . . . . ?
N8 S4 C48 C54 175.6(5) . . . . ?
C79 C80 C81 C76 -0.9(8) . . . . ?
C11X N10 C75 C76 179.0(4) . . . . ?
Pd3 N10 C75 C76 -4.5(6) . . . . ?
C80 C81 C76 C77 -0.7(8) . . . . ?
C80 C81 C76 C75 -176.4(5) . . . . ?
N10 C75 C76 C81 174.8(5) . . . . ?
N10 C75 C76 C77 -1.3(7) . . . . ?
C59 C58 C57 C56 -1.8(7) . . . . ?
C59 C58 C57 Pd4 171.0(4) . . . . ?
C61 C56 C57 C58 1.5(7) . . . . ?
C55 C56 C57 C58 179.7(4) . . . . ?
C61 C56 C57 Pd4 -172.4(4) . . . . ?
C55 C56 C57 Pd4 5.7(5) . . . . ?
C61 C60 C59 C58 1.0(8) . . . . ?
C61 C60 C59 Br3 -179.6(4) . . . . ?
C57 C58 C59 C60 0.6(8) . . . . ?
C57 C58 C59 Br3 -178.8(4) . . . . ?
Pd4 O7 C41 N7 3.4(7) . . . . ?
Pd4 O7 C41 C43 -175.6(3) . . . . ?
S3 N7 C41 O7 -177.4(4) . . . . ?
Pd3 N7 C41 O7 14.0(7) . . . . ?
S3 N7 C41 C43 1.7(5) . . . . ?
Pd3 N7 C41 C43 -166.9(3) . . . . ?
C44 C43 C41 O7 0.2(8) . . . . ?
C42 C43 C41 O7 178.8(4) . . . . ?
C44 C43 C41 N7 -178.9(5) . . . . ?
C42 C43 C41 N7 -0.3(6) . . . . ?
C79 C78 C77 C76 -3.4(7) . . . . ?
C79 C78 C77 Pd3 167.5(4) . . . . ?
C81 C76 C77 C78 2.8(7) . . . . ?
C75 C76 C77 C78 178.9(4) . . . . ?
C81 C76 C77 Pd3 -169.6(4) . . . . ?
C75 C76 C77 Pd3 6.5(5) . . . . ?
O2 S1 N1 C1 111.0(4) . . . . ?
O3 S1 N1 C1 -118.4(4) . . . . ?
C2 S1 N1 C1 -3.0(4) . . . . ?
O2 S1 N1 Pd1 -72.6(3) . . . . ?
O3 S1 N1 Pd1 58.0(3) . . . . ?
C2 S1 N1 Pd1 173.5(2) . . . . ?
C34 N5 C6X C28 -91.1(5) . . . . ?
Pd1 N5 C6X C28 87.4(5) . . . . ?
C21 N3 C4H2 C15 -101.4(5) . . . . ?
Pd2 N3 C4H2 C15 80.8(5) . . . . ?
O5 S2 N2 C10 111.4(4) . . . . ?
O4 S2 N2 C10 -117.8(4) . . . . ?
C8 S2 N2 C10 -2.5(4) . . . . ?
O5 S2 N2 Pd2 -76.8(3) . . . . ?
O4 S2 N2 Pd2 54.0(3) . . . . ?
C8 S2 N2 Pd2 169.3(3) . . . . ?
C6X N5 C34 C35 177.0(4) . . . . ?
Pd1 N5 C34 C35 -1.7(6) . . . . ?
C12 C13 C14 C8 1.7(9) . . . . ?
C17 C18 C19 C20 1.5(9) . . . . ?
C18 C19 C20 C15 -0.3(8) . . . . ?
C19 C18 C17 C16 -1.2(9) . . . . ?
C15 C16 C17 C18 -0.3(9) . . . . ?
C31 C30 C29 C28 1.2(9) . . . . ?
C29 C30 C31 C32 -1.3(10) . . . . ?
C33 C32 C31 C30 1.6(11) . . . . ?
Pd2 O1 C1 N1 -5.0(6) . . . . ?
Pd2 O1 C1 C3 174.5(3) . . . . ?
S1 N1 C1 O1 -177.9(4) . . . . ?
Pd1 N1 C1 O1 6.3(7) . . . . ?
S1 N1 C1 C3 2.5(5) . . . . ?
Pd1 N1 C1 C3 -173.3(3) . . . . ?
C4 C3 C1 O1 -1.4(8) . . . . ?
C2 C3 C1 O1 179.8(4) . . . . ?
C4 C3 C1 N1 178.2(5) . . . . ?
C2 C3 C1 N1 -0.6(6) . . . . ?
C12 C11 C9 C8 -1.7(9) . . . . ?
C12 C11 C9 C10 -177.9(5) . . . . ?
C38 C39 C40 C35 -1.6(10) . . . . ?
Pd1 O6 C10 N2 -8.6(7) . . . . ?
Pd1 O6 C10 C9 173.3(3) . . . . ?
S2 N2 C10 O6 -176.9(4) . . . . ?
Pd2 N2 C10 O6 12.4(8) . . . . ?
S2 N2 C10 C9 1.3(5) . . . . ?
Pd2 N2 C10 C9 -169.3(3) . . . . ?
C11 C9 C10 O6 -4.2(9) . . . . ?
C8 C9 C10 O6 179.4(5) . . . . ?
C11 C9 C10 N2 177.5(5) . . . . ?
C8 C9 C10 N2 1.0(6) . . . . ?
C39 C40 C35 C36 0.2(9) . . . . ?
C39 C40 C35 C34 -178.0(6) . . . . ?
N5 C34 C35 C40 174.9(5) . . . . ?
N5 C34 C35 C36 -3.4(7) . . . . ?
C4 C3 C2 C7 -0.4(8) . . . . ?
C1 C3 C2 C7 178.5(4) . . . . ?
C4 C3 C2 S1 179.6(4) . . . . ?
C1 C3 C2 S1 -1.5(5) . . . . ?
O2 S1 C2 C7 68.6(5) . . . . ?
O3 S1 C2 C7 -63.6(5) . . . . ?
N1 S1 C2 C7 -177.5(5) . . . . ?
O2 S1 C2 C3 -111.5(4) . . . . ?
O3 S1 C2 C3 116.4(4) . . . . ?
N1 S1 C2 C3 2.5(4) . . . . ?
C7 C6 C5 C4 -0.2(9) . . . . ?
C40 C39 C38 C37 1.0(9) . . . . ?
C40 C39 C38 Br2 178.6(5) . . . . ?
C36 C37 C38 C39 1.1(8) . . . . ?
C36 C37 C38 Br2 -176.5(4) . . . . ?
C2 C3 C4 C5 0.0(8) . . . . ?
C1 C3 C4 C5 -178.7(5) . . . . ?
C6 C5 C4 C3 0.3(8) . . . . ?
C31 C32 C33 C28 -1.7(11) . . . . ?
C4H2 N3 C21 C22 176.9(4) . . . . ?
Pd2 N3 C21 C22 -5.0(6) . . . . ?
C24 C23 C22 C27 2.2(7) . . . . ?
Pd2 C23 C22 C27 -168.6(4) . . . . ?
C24 C23 C22 C21 178.9(5) . . . . ?
Pd2 C23 C22 C21 8.1(6) . . . . ?
N3 C21 C22 C27 174.5(5) . . . . ?
N3 C21 C22 C23 -2.1(7) . . . . ?
C3 C2 C7 C6 0.5(8) . . . . ?
S1 C2 C7 C6 -179.5(4) . . . . ?
C5 C6 C7 C2 -0.2(8) . . . . ?
C38 C37 C36 C35 -2.5(7) . . . . ?
C38 C37 C36 Pd1 169.6(4) . . . . ?
C40 C35 C36 C37 1.9(8) . . . . ?
C34 C35 C36 C37 -179.7(5) . . . . ?
C40 C35 C36 Pd1 -171.5(4) . . . . ?
C34 C35 C36 Pd1 6.9(6) . . . . ?
C26 C25 C24 C23 2.6(7) . . . . ?
Br1 C25 C24 C23 -175.2(4) . . . . ?
C22 C23 C24 C25 -3.0(7) . . . . ?
Pd2 C23 C24 C25 166.0(4) . . . . ?
C14 C13 C12 C11 -0.5(10) . . . . ?
C9 C11 C12 C13 0.5(10) . . . . ?
C23 C22 C27 C26 -0.9(8) . . . . ?
C21 C22 C27 C26 -177.3(5) . . . . ?
C11 C9 C8 C14 3.1(9) . . . . ?
C10 C9 C8 C14 179.9(5) . . . . ?
C11 C9 C8 S2 -179.5(4) . . . . ?
C10 C9 C8 S2 -2.7(6) . . . . ?
C13 C14 C8 C9 -3.0(9) . . . . ?
C13 C14 C8 S2 -179.9(4) . . . . ?
O5 S2 C8 C9 -110.3(4) . . . . ?
O4 S2 C8 C9 117.0(4) . . . . ?
N2 S2 C8 C9 3.0(4) . . . . ?
O5 S2 C8 C14 67.0(6) . . . . ?
O4 S2 C8 C14 -65.7(6) . . . . ?
N2 S2 C8 C14 -179.8(5) . . . . ?
C24 C25 C26 C27 -1.2(8) . . . . ?
Br1 C25 C26 C27 176.6(4) . . . . ?
C22 C27 C26 C25 0.3(8) . . . . ?
C30 C29 C28 C33 -1.3(9) . . . . ?
C30 C29 C28 C6X -177.8(5) . . . . ?
C32 C33 C28 C29 1.5(10) . . . . ?
C32 C33 C28 C6X 178.1(6) . . . . ?
N5 C6X C28 C29 98.0(6) . . . . ?
N5 C6X C28 C33 -78.5(6) . . . . ?
C17 C16 C15 C20 1.5(8) . . . . ?
C17 C16 C15 C4H2 -177.0(5) . . . . ?
C19 C20 C15 C16 -1.2(8) . . . . ?
C19 C20 C15 C4H2 177.3(5) . . . . ?
N3 C4H2 C15 C16 -118.4(6) . . . . ?
N3 C4H2 C15 C20 63.1(6) . . . . ?
C59 C60 C61 C56 -1.3(8) . . . . ?
C57 C56 C61 C60 0.1(8) . . . . ?
C55 C56 C61 C60 -177.9(5) . . . . ?

_refine_diff_density_max         1.737
_refine_diff_density_min         -1.769
_refine_diff_density_rms         0.203

