# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_bs_p3_0m
_database_code_depnum_ccdc_archive 'CCDC 1521756'
_audit_update_record             
;
2016-12-09 deposited with the CCDC.
2018-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H30 Br2 Cl6 N2 O2 Pd2 S2'
_chemical_formula_weight         1232.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.6104(7)
_cell_length_b                   19.4262(12)
_cell_length_c                   21.1694(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.098(4)
_cell_angle_gamma                90.00
_cell_volume                     4319.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1548
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      16.93

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2408
_exptl_absorpt_coefficient_mu    3.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4192
_exptl_absorpt_correction_T_max  0.5540
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31336
_diffrn_reflns_av_R_equivalents  0.1153
_diffrn_reflns_av_sigmaI/netI    0.1706
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.77
_reflns_number_total             11068
_reflns_number_gt                5241
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0209P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11068
_refine_ls_number_parameters     514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1527
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.27795(5) 0.29757(3) 0.49073(3) 0.03323(16) Uani 1 1 d . . .
Pd2 Pd 0.28704(5) 0.37867(3) 0.63358(3) 0.03315(16) Uani 1 1 d . . .
Br1 Br -0.03766(7) 0.12731(4) 0.53817(5) 0.0570(3) Uani 1 1 d . . .
Br2 Br 0.63067(8) 0.20563(5) 0.67152(4) 0.0607(3) Uani 1 1 d . . .
S2 S 0.15812(17) 0.46636(9) 0.60096(9) 0.0362(4) Uani 1 1 d . . .
S1 S 0.38667(16) 0.38795(9) 0.46150(9) 0.0366(5) Uani 1 1 d . . .
Cl1 Cl 0.09154(17) 0.35904(10) 0.46724(10) 0.0461(5) Uani 1 1 d . . .
Cl3 Cl 0.46009(17) 0.44469(10) 0.61783(10) 0.0496(5) Uani 1 1 d . . .
Cl2 Cl 0.3452(2) -0.06725(10) 0.56600(11) 0.0575(6) Uani 1 1 d . . .
Cl4 Cl 0.2714(2) 0.01727(10) 0.72160(11) 0.0632(6) Uani 1 1 d . . .
C33 C 0.0136(6) 0.4326(4) 0.6217(3) 0.0332(17) Uani 1 1 d . . .
C21 C 0.3672(7) 0.2379(4) 0.6683(3) 0.0352(17) Uani 1 1 d . . .
C27 C 0.1338(7) 0.2635(4) 0.6668(3) 0.0372(18) Uani 1 1 d . . .
H27 H 0.0562 0.2445 0.6734 0.045 Uiso 1 1 calc R . .
C28 C 0.0160(6) 0.3665(4) 0.6470(3) 0.0338(17) Uani 1 1 d . . .
C30 C -0.2054(7) 0.3820(4) 0.6566(4) 0.049(2) Uani 1 1 d . . .
H30 H -0.2799 0.3645 0.6687 0.059 Uiso 1 1 calc R . .
C22 C 0.4600(7) 0.1841(4) 0.6799(3) 0.0417(19) Uani 1 1 d . . .
C26 C 0.2402(7) 0.2173(4) 0.6748(3) 0.0354(17) Uani 1 1 d . . .
C23 C 0.4307(7) 0.1181(4) 0.6948(3) 0.043(2) Uani 1 1 d . . .
H23 H 0.4933 0.0842 0.6997 0.052 Uiso 1 1 calc R . .
C25 C 0.2128(7) 0.1497(4) 0.6916(3) 0.0396(18) Uani 1 1 d . . .
H25 H 0.1295 0.1374 0.6953 0.048 Uiso 1 1 calc R . .
C24 C 0.3063(8) 0.1024(4) 0.7026(3) 0.0420(19) Uani 1 1 d . . .
C29 C -0.0974(7) 0.3429(4) 0.6659(4) 0.047(2) Uani 1 1 d . . .
H29 H -0.0994 0.2998 0.6850 0.056 Uiso 1 1 calc R . .
C31 C -0.2070(7) 0.4458(4) 0.6303(4) 0.048(2) Uani 1 1 d . . .
H31 H -0.2818 0.4714 0.6244 0.058 Uiso 1 1 calc R . .
C32 C -0.0977(7) 0.4719(4) 0.6127(4) 0.044(2) Uani 1 1 d . . .
H32 H -0.0974 0.5156 0.5948 0.053 Uiso 1 1 calc R . .
N2 N 0.1314(5) 0.3284(3) 0.6515(3) 0.0299(13) Uani 1 1 d . . .
O2 O 0.4031(4) 0.2982(2) 0.6539(2) 0.0405(13) Uani 1 1 d . . .
O1 O 0.1752(4) 0.2168(2) 0.5133(2) 0.0387(12) Uani 1 1 d . . .
C11 C 0.7684(7) 0.3682(4) 0.4883(3) 0.0407(19) Uani 1 1 d . . .
H11 H 0.8387 0.3960 0.4855 0.049 Uiso 1 1 calc R . .
C6 C 0.3488(6) 0.1352(4) 0.5243(3) 0.0339(17) Uani 1 1 d . . .
C4 C 0.2971(8) 0.0183(4) 0.5486(4) 0.044(2) Uani 1 1 d . . .
C7 C 0.4508(6) 0.1820(4) 0.5157(3) 0.0343(17) Uani 1 1 d . . .
H7 H 0.5314 0.1626 0.5181 0.041 Uiso 1 1 calc R . .
C1 C 0.2197(6) 0.1546(4) 0.5234(3) 0.0316(17) Uani 1 1 d . . .
C2 C 0.1329(6) 0.1029(4) 0.5370(3) 0.0378(18) Uani 1 1 d . . .
C5 C 0.3836(7) 0.0666(4) 0.5370(3) 0.0385(18) Uani 1 1 d . . .
H5 H 0.4681 0.0537 0.5376 0.046 Uiso 1 1 calc R . .
C8 C 0.5577(7) 0.2850(3) 0.5012(3) 0.0310(16) Uani 1 1 d . . .
C9 C 0.6813(7) 0.2598(4) 0.5122(3) 0.0429(19) Uani 1 1 d . . .
H9 H 0.6946 0.2143 0.5251 0.052 Uiso 1 1 calc R . .
C3 C 0.1698(7) 0.0343(4) 0.5486(3) 0.0408(19) Uani 1 1 d . . .
H3 H 0.1110 0.0008 0.5560 0.049 Uiso 1 1 calc R . .
C13 C 0.5420(6) 0.3535(4) 0.4819(3) 0.0339(17) Uani 1 1 d . . .
C10 C 0.7842(7) 0.2999(4) 0.5047(3) 0.0419(19) Uani 1 1 d . . .
H10 H 0.8655 0.2809 0.5106 0.050 Uiso 1 1 calc R . .
C12 C 0.6457(7) 0.3954(4) 0.4761(3) 0.0420(19) Uani 1 1 d . . .
H12 H 0.6334 0.4413 0.4641 0.050 Uiso 1 1 calc R . .
N1 N 0.4440(5) 0.2472(3) 0.5052(3) 0.0321(14) Uani 1 1 d . . .
Cl6 Cl 0.9104(3) 0.28164(15) 0.31396(15) 0.1121(12) Uani 1 1 d . . .
Cl5 Cl 0.9741(5) 0.14196(18) 0.34925(18) 0.1554(17) Uani 1 1 d . . .
C14 C 0.3704(7) 0.3795(4) 0.3738(3) 0.044(2) Uani 1 1 d . . .
H14A H 0.2839 0.3912 0.3558 0.053 Uiso 1 1 calc R . .
H14B H 0.4269 0.4123 0.3575 0.053 Uiso 1 1 calc R . .
C34 C 0.1896(7) 0.5383(4) 0.6574(4) 0.046(2) Uani 1 1 d . . .
H34A H 0.2705 0.5588 0.6514 0.055 Uiso 1 1 calc R . .
H34B H 0.1245 0.5730 0.6461 0.055 Uiso 1 1 calc R . .
C41 C 0.9345(10) 0.2200(5) 0.3763(5) 0.088(3) Uani 1 1 d . . .
H41A H 1.0019 0.2358 0.4088 0.106 Uiso 1 1 calc R . .
H41B H 0.8573 0.2157 0.3956 0.106 Uiso 1 1 calc R . .
C35 C 0.1937(7) 0.5221(4) 0.7268(4) 0.0400(19) Uani 1 1 d . . .
C40 C 0.3035(8) 0.4986(4) 0.7628(4) 0.047(2) Uani 1 1 d . . .
H40 H 0.3756 0.4906 0.7434 0.056 Uiso 1 1 calc R . .
C36 C 0.0857(8) 0.5317(4) 0.7567(4) 0.055(2) Uani 1 1 d . . .
H36 H 0.0096 0.5457 0.7329 0.066 Uiso 1 1 calc R . .
C38 C 0.2022(10) 0.4983(5) 0.8563(5) 0.068(3) Uani 1 1 d . . .
H38 H 0.2059 0.4910 0.8999 0.082 Uiso 1 1 calc R . .
C39 C 0.3076(10) 0.4868(4) 0.8269(5) 0.066(3) Uani 1 1 d . . .
H39 H 0.3823 0.4709 0.8506 0.080 Uiso 1 1 calc R . .
C37 C 0.0914(10) 0.5206(5) 0.8208(5) 0.073(3) Uani 1 1 d . . .
H37 H 0.0197 0.5282 0.8406 0.088 Uiso 1 1 calc R . .
C15 C 0.4005(7) 0.3084(4) 0.3516(3) 0.043(2) Uani 1 1 d . . .
C16 C 0.5228(8) 0.2908(5) 0.3413(4) 0.055(2) Uani 1 1 d . . .
H16 H 0.5882 0.3230 0.3475 0.066 Uiso 1 1 calc R . .
C20 C 0.3045(8) 0.2595(5) 0.3411(4) 0.055(2) Uani 1 1 d . . .
H20 H 0.2224 0.2710 0.3479 0.066 Uiso 1 1 calc R . .
C17 C 0.5459(9) 0.2246(5) 0.3218(4) 0.064(3) Uani 1 1 d . . .
H17 H 0.6281 0.2127 0.3154 0.077 Uiso 1 1 calc R . .
C19 C 0.3297(10) 0.1938(5) 0.3204(4) 0.065(3) Uani 1 1 d . . .
H19 H 0.2646 0.1615 0.3124 0.078 Uiso 1 1 calc R . .
C18 C 0.4535(11) 0.1768(5) 0.3117(4) 0.065(3) Uani 1 1 d . . .
H18 H 0.4724 0.1326 0.2990 0.078 Uiso 1 1 calc R . .


_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 N1 2.001(5) . ?
Pd1 O1 2.007(4) . ?
Pd1 S1 2.2354(19) . ?
Pd1 Cl1 2.3039(18) . ?
Pd2 O2 1.999(5) . ?
Pd2 N2 2.000(5) . ?
Pd2 S2 2.2326(19) . ?
Pd2 Cl3 2.3021(19) . ?
Br1 C2 1.874(7) . ?
Br2 C22 1.891(7) . ?
S2 C33 1.779(7) . ?
S2 C34 1.839(7) . ?
S1 C13 1.775(7) . ?
S1 C14 1.848(7) . ?
Cl2 C4 1.761(7) . ?
Cl4 C24 1.753(7) . ?
C33 C28 1.390(9) . ?
C33 C32 1.396(9) . ?
C21 O2 1.282(8) . ?
C21 C26 1.431(9) . ?
C21 C22 1.433(9) . ?
C27 N2 1.303(8) . ?
C27 C26 1.434(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.398(9) . ?
C28 N2 1.422(8) . ?
C30 C31 1.357(10) . ?
C30 C29 1.366(10) . ?
C30 H30 0.9300 . ?
C22 C23 1.367(10) . ?
C26 C25 1.402(9) . ?
C23 C24 1.387(10) . ?
C23 H23 0.9300 . ?
C25 C24 1.348(10) . ?
C25 H25 0.9300 . ?
C29 H29 0.9300 . ?
C31 C32 1.365(10) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
O1 C1 1.303(7) . ?
C11 C10 1.375(9) . ?
C11 C12 1.395(9) . ?
C11 H11 0.9300 . ?
C6 C5 1.399(9) . ?
C6 C1 1.419(9) . ?
C6 C7 1.445(9) . ?
C4 C5 1.359(10) . ?
C4 C3 1.386(10) . ?
C7 N1 1.285(8) . ?
C7 H7 0.9300 . ?
C1 C2 1.419(9) . ?
C2 C3 1.400(10) . ?
C5 H5 0.9300 . ?
C8 C9 1.388(9) . ?
C8 C13 1.396(9) . ?
C8 N1 1.424(8) . ?
C9 C10 1.370(9) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C13 C12 1.389(9) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
Cl6 C41 1.773(10) . ?
Cl5 C41 1.694(10) . ?
C14 C15 1.509(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C34 C35 1.498(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C35 C40 1.377(10) . ?
C35 C36 1.398(10) . ?
C40 C39 1.371(11) . ?
C40 H40 0.9300 . ?
C36 C37 1.367(11) . ?
C36 H36 0.9300 . ?
C38 C39 1.372(13) . ?
C38 C37 1.373(12) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C37 H37 0.9300 . ?
C15 C20 1.387(10) . ?
C15 C16 1.388(11) . ?
C16 C17 1.383(11) . ?
C16 H16 0.9300 . ?
C20 C19 1.389(11) . ?
C20 H20 0.9300 . ?
C17 C18 1.345(12) . ?
C17 H17 0.9300 . ?
C19 C18 1.392(12) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?

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
N1 Pd1 O1 94.4(2) . . ?
N1 Pd1 S1 87.07(17) . . ?
O1 Pd1 S1 177.47(14) . . ?
N1 Pd1 Cl1 175.67(17) . . ?
O1 Pd1 Cl1 88.75(14) . . ?
S1 Pd1 Cl1 89.66(7) . . ?
O2 Pd2 N2 94.5(2) . . ?
O2 Pd2 S2 174.49(15) . . ?
N2 Pd2 S2 86.82(16) . . ?
O2 Pd2 Cl3 89.24(14) . . ?
N2 Pd2 Cl3 174.89(17) . . ?
S2 Pd2 Cl3 89.80(7) . . ?
C33 S2 C34 101.8(3) . . ?
C33 S2 Pd2 98.9(2) . . ?
C34 S2 Pd2 109.4(2) . . ?
C13 S1 C14 99.4(3) . . ?
C13 S1 Pd1 97.7(2) . . ?
C14 S1 Pd1 103.3(2) . . ?
C28 C33 C32 121.8(6) . . ?
C28 C33 S2 117.8(5) . . ?
C32 C33 S2 120.4(6) . . ?
O2 C21 C26 126.5(6) . . ?
O2 C21 C22 119.1(7) . . ?
C26 C21 C22 114.4(6) . . ?
N2 C27 C26 128.6(7) . . ?
N2 C27 H27 115.7 . . ?
C26 C27 H27 115.7 . . ?
C33 C28 C29 116.3(7) . . ?
C33 C28 N2 118.3(6) . . ?
C29 C28 N2 125.3(7) . . ?
C31 C30 C29 121.9(7) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C23 C22 C21 123.4(7) . . ?
C23 C22 Br2 118.7(6) . . ?
C21 C22 Br2 117.8(6) . . ?
C25 C26 C21 121.3(7) . . ?
C25 C26 C27 115.4(7) . . ?
C21 C26 C27 123.4(7) . . ?
C22 C23 C24 119.0(7) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C24 C25 C26 120.5(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C24 C23 121.3(7) . . ?
C25 C24 Cl4 120.5(7) . . ?
C23 C24 Cl4 118.0(6) . . ?
C30 C29 C28 121.0(7) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C30 C31 C32 119.3(7) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C31 C32 C33 119.6(7) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C27 N2 C28 120.4(6) . . ?
C27 N2 Pd2 122.2(5) . . ?
C28 N2 Pd2 117.4(4) . . ?
C21 O2 Pd2 124.8(4) . . ?
C1 O1 Pd1 124.6(4) . . ?
C10 C11 C12 119.4(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C5 C6 C1 118.9(7) . . ?
C5 C6 C7 116.3(6) . . ?
C1 C6 C7 124.8(6) . . ?
C5 C4 C3 121.8(7) . . ?
C5 C4 Cl2 120.4(6) . . ?
C3 C4 Cl2 117.8(6) . . ?
N1 C7 C6 128.1(7) . . ?
N1 C7 H7 115.9 . . ?
C6 C7 H7 115.9 . . ?
O1 C1 C6 125.1(6) . . ?
O1 C1 C2 117.4(6) . . ?
C6 C1 C2 117.5(6) . . ?
C3 C2 C1 122.4(7) . . ?
C3 C2 Br1 119.0(6) . . ?
C1 C2 Br1 118.6(6) . . ?
C4 C5 C6 121.7(7) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C9 C8 C13 117.1(7) . . ?
C9 C8 N1 126.6(6) . . ?
C13 C8 N1 116.2(6) . . ?
C10 C9 C8 122.0(7) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C4 C3 C2 117.5(7) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C12 C13 C8 121.5(7) . . ?
C12 C13 S1 118.5(6) . . ?
C8 C13 S1 120.0(5) . . ?
C9 C10 C11 120.4(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C13 C12 C11 119.4(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C7 N1 C8 119.4(6) . . ?
C7 N1 Pd1 122.3(5) . . ?
C8 N1 Pd1 118.3(4) . . ?
C15 C14 S1 113.6(5) . . ?
C15 C14 H14A 108.9 . . ?
S1 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
S1 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C35 C34 S2 117.1(5) . . ?
C35 C34 H34A 108.0 . . ?
S2 C34 H34A 108.0 . . ?
C35 C34 H34B 108.0 . . ?
S2 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
Cl5 C41 Cl6 111.7(6) . . ?
Cl5 C41 H41A 109.3 . . ?
Cl6 C41 H41A 109.3 . . ?
Cl5 C41 H41B 109.3 . . ?
Cl6 C41 H41B 109.3 . . ?
H41A C41 H41B 107.9 . . ?
C40 C35 C36 118.6(8) . . ?
C40 C35 C34 121.2(7) . . ?
C36 C35 C34 120.2(7) . . ?
C39 C40 C35 120.6(8) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C37 C36 C35 120.2(8) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C39 C38 C37 119.6(9) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 120.5(9) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C36 C37 C38 120.5(9) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C20 C15 C16 119.3(8) . . ?
C20 C15 C14 119.6(7) . . ?
C16 C15 C14 121.2(8) . . ?
C17 C16 C15 119.0(9) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C20 C19 120.7(9) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C18 C17 C16 122.2(9) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C20 C19 C18 119.1(9) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C17 C18 C19 119.8(9) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.77
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.155
