# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 2301305'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT MADRAS
India
;
_audit_update_record             
;
2023-10-14 deposited with the CCDC.	2024-06-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H66 Br8 Cl4 N12 O Pd4'
_chemical_formula_weight         2129.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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                   29.200(2)
_cell_length_b                   8.5804(6)
_cell_length_c                   28.6903(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.068(3)
_cell_angle_gamma                90
_cell_volume                     7178.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9106
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.09

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_F_000             4104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.092
_exptl_absorpt_coefficient_mu    5.634
_shelx_estimated_absorpt_T_min   0.559
_shelx_estimated_absorpt_T_max   0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   'SADABS, Bruker 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  
'Bruker axs kappa apex3 PHOTON II Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            146462
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.270
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7890
_reflns_number_gt                6737
_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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0466P)²+26.3868P] 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         7890
_refine_ls_number_parameters     384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.081
_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
C1 C 0.51360(13) 0.6883(5) 0.37243(14) 0.0429(9) Uani 1 1 d . . . . .
C2 C 0.57131(13) 0.7967(4) 0.33540(13) 0.0374(8) Uani 1 1 d . . . . .
C3 C 0.60615(12) 0.8300(4) 0.30599(12) 0.0373(8) Uani 1 1 d . . . . .
H3 H 0.612547 0.766087 0.280982 0.045 Uiso 1 1 calc R U . . .
C4 C 0.63058(12) 0.9634(4) 0.31615(13) 0.0365(7) Uani 1 1 d . . . . .
C5 C 0.62150(14) 1.0610(5) 0.35351(14) 0.0429(9) Uani 1 1 d . . . . .
H5 H 0.639113 1.150100 0.358963 0.051 Uiso 1 1 calc R U . . .
C6 C 0.58653(14) 1.0262(5) 0.38246(15) 0.0454(9) Uani 1 1 d . . . . .
H6 H 0.579773 1.091113 0.407128 0.054 Uiso 1 1 calc R U . . .
C7 C 0.56188(13) 0.8900(5) 0.37313(14) 0.0403(8) Uani 1 1 d . . . . .
C8 C 0.50627(18) 0.8770(7) 0.43811(18) 0.0626(13) Uani 1 1 d . . . . .
H8A H 0.530079 0.927761 0.457496 0.075 Uiso 1 1 calc R U . . .
H8B H 0.495026 0.789078 0.455399 0.075 Uiso 1 1 calc R U . . .
C9 C 0.4680(2) 0.9887(9) 0.4281(3) 0.095(2) Uani 1 1 d . . . . .
H9A H 0.456140 1.023024 0.456884 0.142 Uiso 1 1 calc R U . . .
H9B H 0.479178 1.076910 0.411472 0.142 Uiso 1 1 calc R U . . .
H9C H 0.444147 0.938313 0.409376 0.142 Uiso 1 1 calc R U . . .
C10 C 0.54131(19) 0.5395(6) 0.30420(17) 0.0596(12) Uani 1 1 d . . . . .
H10A H 0.545072 0.576731 0.272713 0.072 Uiso 1 1 calc R U . . .
H10B H 0.512146 0.485457 0.304430 0.072 Uiso 1 1 calc R U . . .
C11 C 0.5792(3) 0.4276(7) 0.3174(2) 0.088(2) Uani 1 1 d . . . . .
H11A H 0.578408 0.342182 0.295800 0.132 Uiso 1 1 calc R U . . .
H11B H 0.608183 0.480041 0.316660 0.132 Uiso 1 1 calc R U . . .
H11C H 0.575269 0.388801 0.348365 0.132 Uiso 1 1 calc R U . . .
C12 C 0.66448(15) 0.9991(5) 0.23848(13) 0.0434(8) Uani 1 1 d . . . . .
H12 H 0.638581 0.975562 0.219497 0.052 Uiso 1 1 calc R U . . .
C13 C 0.70605(15) 1.0366(5) 0.22438(13) 0.0428(9) Uani 1 1 d . . . . .
H13 H 0.714514 1.044317 0.193676 0.051 Uiso 1 1 calc R U . . .
C14 C 0.71083(13) 1.0388(4) 0.30272(12) 0.0339(7) Uani 1 1 d . . . . .
C15 C 0.78311(14) 1.0997(5) 0.26358(15) 0.0461(9) Uani 1 1 d . . . . .
H15A H 0.791616 1.165046 0.290237 0.055 Uiso 1 1 calc R U . . .
H15B H 0.788692 1.158142 0.235517 0.055 Uiso 1 1 calc R U . . .
C16 C 0.81217(16) 0.9571(6) 0.2652(2) 0.0630(12) Uani 1 1 d . . . . .
H16A H 0.843881 0.986385 0.264813 0.094 Uiso 1 1 calc R U . . .
H16B H 0.807151 0.899926 0.293204 0.094 Uiso 1 1 calc R U . . .
H16C H 0.804230 0.893027 0.238523 0.094 Uiso 1 1 calc R U . . .
C17 C 0.80585(17) 1.1461(6) 0.44134(16) 0.0546(11) Uani 1 1 d . . . . .
H17 H 0.818325 1.194240 0.415890 0.066 Uiso 1 1 calc R U . . .
C18 C 0.82697(18) 1.1656(6) 0.48505(18) 0.0630(12) Uani 1 1 d . . . . .
C19 C 0.8093(2) 1.0946(8) 0.52272(18) 0.0762(16) Uani 1 1 d . . . . .
H19 H 0.822960 1.107405 0.552493 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7711(2) 1.0046(9) 0.51560(18) 0.0790(17) Uani 1 1 d . . . . .
H20 H 0.758623 0.953776 0.540566 0.095 Uiso 1 1 calc R U . . .
C21 C 0.75118(18) 0.9892(7) 0.47129(15) 0.0592(12) Uani 1 1 d . . . . .
H21 H 0.725150 0.927361 0.466880 0.071 Uiso 1 1 calc R U . . .
C22 C 0.40918(15) 0.3689(6) 0.45772(17) 0.0534(10) Uani 1 1 d . . . . .
H22 H 0.429360 0.415380 0.479725 0.064 Uiso 1 1 calc R U . . .
C23 C 0.37604(16) 0.2696(6) 0.47209(19) 0.0615(12) Uani 1 1 d . . . . .
C24 C 0.34632(19) 0.1984(8) 0.4406(2) 0.0834(18) Uani 1 1 d . . . . .
H24 H 0.324058 0.129686 0.450179 0.100 Uiso 1 1 calc R U . . .
C25 C 0.3504(2) 0.2314(9) 0.3950(2) 0.092(2) Uani 1 1 d . . . . .
H25 H 0.330825 0.184711 0.372505 0.110 Uiso 1 1 calc R U . . .
C26 C 0.38323(18) 0.3331(8) 0.3820(2) 0.0752(16) Uani 1 1 d . . . . .
H26 H 0.384838 0.356435 0.350524 0.090 Uiso 1 1 calc R U . . .
C27 C 0.5223(4) 0.0653(16) 0.2211(4) 0.153(5) Uani 1 1 d D . . . .
H27A H 0.500862 0.007350 0.200743 0.183 Uiso 1 1 calc R U . . .
H27B H 0.542093 -0.006625 0.238806 0.183 Uiso 1 1 calc R U . . .
C28 C 0.5479(5) 0.1760(14) 0.1959(5) 0.173(5) Uani 1 1 d D . . . .
H28A H 0.565760 0.122471 0.173798 0.260 Uiso 1 1 calc R U . . .
H28B H 0.527192 0.246903 0.179727 0.260 Uiso 1 1 calc R U . . .
H28C H 0.567944 0.233091 0.217348 0.260 Uiso 1 1 calc R U . . .
N1 N 0.54060(11) 0.6729(4) 0.33594(11) 0.0419(7) Uani 1 1 d . . . . .
N2 N 0.52600(12) 0.8201(4) 0.39497(12) 0.0453(8) Uani 1 1 d . . . . .
N3 N 0.66757(10) 1.0021(4) 0.28717(10) 0.0363(6) Uani 1 1 d . . . . .
N4 N 0.73401(11) 1.0616(4) 0.26406(10) 0.0363(6) Uani 1 1 d . . . . .
N5 N 0.76791(12) 1.0599(4) 0.43445(11) 0.0455(8) Uani 1 1 d . . . . .
N6 N 0.41286(12) 0.4001(5) 0.41212(14) 0.0517(9) Uani 1 1 d . . . . .
Cl1 Cl 0.87597(7) 1.2796(3) 0.49049(7) 0.1118(7) Uani 1 1 d . . . . .
Cl2 Cl 0.37222(6) 0.2348(3) 0.53140(6) 0.0954(5) Uani 1 1 d . . . . .
Br1 Br 0.72880(2) 0.76623(5) 0.37019(2) 0.05267(12) Uani 1 1 d . . . . .
Br2 Br 0.73391(2) 1.32929(5) 0.36254(2) 0.06447(15) Uani 1 1 d . . . . .
Br3 Br 0.41264(2) 0.68736(8) 0.33580(2) 0.08176(19) Uani 1 1 d . . . . .
Br4 Br 0.52285(2) 0.41094(7) 0.43829(2) 0.06397(14) Uani 1 1 d . . . . .
Pd1 Pd 0.73615(2) 1.04765(3) 0.36708(2) 0.03480(8) Uani 1 1 d . . . . .
Pd2 Pd 0.46508(2) 0.54796(4) 0.39014(2) 0.04539(9) Uani 1 1 d . . . . .
O1 O 0.500000 0.1682(17) 0.250000 0.173(4) Uani 1 2 d S T P . .


_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
C1 N2 1.343(5) . ?
C1 N1 1.350(5) . ?
C1 Pd2 1.947(4) . ?
C2 C3 1.386(5) . ?
C2 C7 1.386(5) . ?
C2 N1 1.391(5) . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(5) . ?
C4 N3 1.437(5) . ?
C5 C6 1.383(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(6) . ?
C6 H6 0.9300 . ?
C7 N2 1.386(5) . ?
C8 N2 1.476(5) . ?
C8 C9 1.487(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N1 1.463(5) . ?
C10 C11 1.499(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.339(6) . ?
C12 N3 1.395(5) . ?
C12 H12 0.9300 . ?
C13 N4 1.381(5) . ?
C13 H13 0.9300 . ?
C14 N4 1.344(4) . ?
C14 N3 1.354(5) . ?
C14 Pd1 1.953(4) . ?
C15 N4 1.471(5) . ?
C15 C16 1.488(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 N5 1.338(6) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(8) . ?
C18 Cl1 1.734(6) . ?
C19 C20 1.362(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.376(7) . ?
C20 H20 0.9300 . ?
C21 N5 1.334(6) . ?
C21 H21 0.9300 . ?
C22 N6 1.345(6) . ?
C22 C23 1.370(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(8) . ?
C23 Cl2 1.737(5) . ?
C24 C25 1.349(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.363(8) . ?
C25 H25 0.9300 . ?
C26 N6 1.320(6) . ?
C26 H26 0.9300 . ?
C27 O1 1.397(12) . ?
C27 C28 1.428(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N5 Pd1 2.101(3) . ?
N6 Pd2 2.106(4) . ?
Br1 Pd1 2.4262(5) . ?
Br2 Pd1 2.4208(6) . ?
Br3 Pd2 2.4394(6) . ?
Br4 Pd2 2.4263(6) . ?

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
N2 C1 N1 107.6(3) . . ?
N2 C1 Pd2 125.2(3) . . ?
N1 C1 Pd2 127.2(3) . . ?
C3 C2 C7 122.7(4) . . ?
C3 C2 N1 131.2(3) . . ?
C7 C2 N1 106.1(3) . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 H3 122.2 . . ?
C2 C3 H3 122.2 . . ?
C3 C4 C5 123.1(3) . . ?
C3 C4 N3 117.9(3) . . ?
C5 C4 N3 119.0(3) . . ?
C6 C5 C4 120.5(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
N2 C7 C2 106.9(3) . . ?
N2 C7 C6 132.3(4) . . ?
C2 C7 C6 120.9(4) . . ?
N2 C8 C9 111.9(5) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 112.2(5) . . ?
N1 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N3 106.7(3) . . ?
C13 C12 H12 126.7 . . ?
N3 C12 H12 126.7 . . ?
C12 C13 N4 107.1(3) . . ?
C12 C13 H13 126.5 . . ?
N4 C13 H13 126.5 . . ?
N4 C14 N3 105.3(3) . . ?
N4 C14 Pd1 126.3(3) . . ?
N3 C14 Pd1 128.3(3) . . ?
N4 C15 C16 111.8(4) . . ?
N4 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N4 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N5 C17 C18 121.9(5) . . ?
N5 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 Cl1 121.7(4) . . ?
C17 C18 Cl1 118.5(4) . . ?
C20 C19 C18 118.4(5) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 119.7(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
N5 C21 C20 122.2(5) . . ?
N5 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
N6 C22 C23 120.7(5) . . ?
N6 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 Cl2 120.0(4) . . ?
C22 C23 Cl2 119.0(4) . . ?
C25 C24 C23 117.5(5) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N6 C26 C25 123.1(6) . . ?
N6 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
O1 C27 C28 98.8(12) . . ?
O1 C27 H27A 112.0 . . ?
C28 C27 H27A 112.0 . . ?
O1 C27 H27B 112.0 . . ?
C28 C27 H27B 112.0 . . ?
H27A C27 H27B 109.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 N1 C2 109.7(3) . . ?
C1 N1 C10 126.0(4) . . ?
C2 N1 C10 124.0(3) . . ?
C1 N2 C7 109.7(3) . . ?
C1 N2 C8 125.1(4) . . ?
C7 N2 C8 125.1(4) . . ?
C14 N3 C12 110.1(3) . . ?
C14 N3 C4 125.4(3) . . ?
C12 N3 C4 124.4(3) . . ?
C14 N4 C13 110.9(3) . . ?
C14 N4 C15 125.0(3) . . ?
C13 N4 C15 124.1(3) . . ?
C21 N5 C17 118.0(4) . . ?
C21 N5 Pd1 122.9(3) . . ?
C17 N5 Pd1 119.0(3) . . ?
C26 N6 C22 117.7(4) . . ?
C26 N6 Pd2 121.7(4) . . ?
C22 N6 Pd2 120.5(3) . . ?
C14 Pd1 N5 175.99(14) . . ?
C14 Pd1 Br2 88.86(10) . . ?
N5 Pd1 Br2 90.50(10) . . ?
C14 Pd1 Br1 88.08(10) . . ?
N5 Pd1 Br1 92.96(10) . . ?
Br2 Pd1 Br1 173.36(2) . . ?
C1 Pd2 N6 177.60(16) . . ?
C1 Pd2 Br4 87.42(12) . . ?
N6 Pd2 Br4 91.72(10) . . ?
C1 Pd2 Br3 88.32(12) . . ?
N6 Pd2 Br3 92.69(10) . . ?
Br4 Pd2 Br3 174.29(3) . . ?
C27 O1 C27 101.5(16) . 2_655 ?

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
C7 C2 C3 C4 -0.9(6) . . . . ?
N1 C2 C3 C4 -179.1(4) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C3 C4 N3 179.1(3) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
N3 C4 C5 C6 -179.2(4) . . . . ?
C4 C5 C6 C7 1.1(6) . . . . ?
C3 C2 C7 N2 -178.7(4) . . . . ?
N1 C2 C7 N2 -0.1(4) . . . . ?
C3 C2 C7 C6 2.0(6) . . . . ?
N1 C2 C7 C6 -179.4(4) . . . . ?
C5 C6 C7 N2 178.9(4) . . . . ?
C5 C6 C7 C2 -2.1(6) . . . . ?
N3 C12 C13 N4 0.2(5) . . . . ?
N5 C17 C18 C19 0.5(8) . . . . ?
N5 C17 C18 Cl1 -179.9(4) . . . . ?
C17 C18 C19 C20 0.6(9) . . . . ?
Cl1 C18 C19 C20 -178.9(5) . . . . ?
C18 C19 C20 C21 -0.9(10) . . . . ?
C19 C20 C21 N5 0.0(10) . . . . ?
N6 C22 C23 C24 0.8(8) . . . . ?
N6 C22 C23 Cl2 -179.2(4) . . . . ?
C22 C23 C24 C25 -1.0(10) . . . . ?
Cl2 C23 C24 C25 179.1(6) . . . . ?
C23 C24 C25 C26 -0.3(11) . . . . ?
C24 C25 C26 N6 1.9(12) . . . . ?
N2 C1 N1 C2 0.7(5) . . . . ?
Pd2 C1 N1 C2 -179.5(3) . . . . ?
N2 C1 N1 C10 174.8(4) . . . . ?
Pd2 C1 N1 C10 -5.4(6) . . . . ?
C3 C2 N1 C1 178.1(4) . . . . ?
C7 C2 N1 C1 -0.3(4) . . . . ?
C3 C2 N1 C10 3.8(7) . . . . ?
C7 C2 N1 C10 -174.6(4) . . . . ?
C11 C10 N1 C1 -97.5(5) . . . . ?
C11 C10 N1 C2 75.9(6) . . . . ?
N1 C1 N2 C7 -0.8(5) . . . . ?
Pd2 C1 N2 C7 179.4(3) . . . . ?
N1 C1 N2 C8 -177.4(4) . . . . ?
Pd2 C1 N2 C8 2.8(6) . . . . ?
C2 C7 N2 C1 0.6(5) . . . . ?
C6 C7 N2 C1 179.7(5) . . . . ?
C2 C7 N2 C8 177.2(4) . . . . ?
C6 C7 N2 C8 -3.7(7) . . . . ?
C9 C8 N2 C1 -94.1(6) . . . . ?
C9 C8 N2 C7 89.8(6) . . . . ?
N4 C14 N3 C12 1.3(4) . . . . ?
Pd1 C14 N3 C12 -175.9(3) . . . . ?
N4 C14 N3 C4 178.2(3) . . . . ?
Pd1 C14 N3 C4 1.0(5) . . . . ?
C13 C12 N3 C14 -0.9(5) . . . . ?
C13 C12 N3 C4 -177.8(4) . . . . ?
C3 C4 N3 C14 -129.5(4) . . . . ?
C5 C4 N3 C14 49.6(5) . . . . ?
C3 C4 N3 C12 46.9(5) . . . . ?
C5 C4 N3 C12 -133.9(4) . . . . ?
N3 C14 N4 C13 -1.2(4) . . . . ?
Pd1 C14 N4 C13 176.1(3) . . . . ?
N3 C14 N4 C15 -178.1(3) . . . . ?
Pd1 C14 N4 C15 -0.9(5) . . . . ?
C12 C13 N4 C14 0.6(5) . . . . ?
C12 C13 N4 C15 177.6(4) . . . . ?
C16 C15 N4 C14 86.5(5) . . . . ?
C16 C15 N4 C13 -90.0(5) . . . . ?
C20 C21 N5 C17 1.2(8) . . . . ?
C20 C21 N5 Pd1 -176.7(5) . . . . ?
C18 C17 N5 C21 -1.4(7) . . . . ?
C18 C17 N5 Pd1 176.6(4) . . . . ?
C25 C26 N6 C22 -2.0(9) . . . . ?
C25 C26 N6 Pd2 176.9(6) . . . . ?
C23 C22 N6 C26 0.7(7) . . . . ?
C23 C22 N6 Pd2 -178.2(4) . . . . ?
C28 C27 O1 C27 -174.4(11) . . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C9 H9C Br3 0.96 3.12 3.982(7) 150.3 . yes
C11 H11C Br4 0.96 3.08 3.919(6) 147.5 . yes
C13 H13 Br2 0.93 2.92 3.595(4) 130.4 4_645 yes
C15 H15A Br2 0.97 3.08 3.800(4) 132.0 . yes
C16 H16C Br2 0.96 3.10 3.989(5) 154.9 4_645 yes
C19 H19 Br2 0.93 3.07 3.647(5) 121.8 7_676 yes
C22 H22 Br4 0.93 3.06 3.972(5) 167.9 5_666 yes
C25 H25 Br1 0.93 3.06 3.596(6) 118.6 3_445 yes
C26 H26 Br3 0.93 2.99 3.444(6) 111.7 . yes

_refine_diff_density_max         0.678
_refine_diff_density_min         -1.085
_refine_diff_density_rms         0.090



# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: These reflections are cut by the beamstop.
;
# end Validation Reply Form
