# 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_exp_3406
_database_code_depnum_ccdc_archive 'CCDC 1824536'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2015-07-01
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C24 H26 Br N3 Pd'
_chemical_formula_sum            'C24 H26 Br N3 Pd'
_chemical_formula_weight         542.79
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.7217(3)
_cell_length_b                   10.2318(3)
_cell_length_c                   17.5246(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.488(2)
_cell_angle_gamma                90.00
_cell_volume                     2227.13(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3964
_cell_measurement_temperature    101.8
_cell_measurement_theta_max      29.4575
_cell_measurement_theta_min      2.9798
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10580
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      101.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   45.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4277   37.0000    0.0000 52

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00    6.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4277  -77.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
  3 omega  -76.00  -44.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4277  -77.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7402   37.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega  -38.00   19.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7402  -89.0000  161.0000 57
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0130712000
_diffrn_orient_matrix_UB_12      0.0409004000
_diffrn_orient_matrix_UB_13      -0.0292838000
_diffrn_orient_matrix_UB_21      -0.0521995000
_diffrn_orient_matrix_UB_22      -0.0099819000
_diffrn_orient_matrix_UB_23      -0.0235508000
_diffrn_orient_matrix_UB_31      -0.0191546000
_diffrn_orient_matrix_UB_32      0.0550703000
_diffrn_orient_matrix_UB_33      0.0174842000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3874
_reflns_number_total             4363
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         2.580
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4363
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0196P)²+6.2328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0752
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.90023(2) 0.73326(3) 0.131443(15) 0.01141(8) Uani 1 1 d . . .
Br1 Br 1.05235(3) 0.61892(4) 0.22233(2) 0.02135(11) Uani 1 1 d . . .
N1 N 0.8588(2) 0.5821(3) 0.05058(17) 0.0152(6) Uani 1 1 d . . .
C11 C 0.7813(3) 0.8206(4) 0.0587(2) 0.0159(8) Uani 1 1 d U . .
N2 N 1.0049(2) 0.9799(3) 0.19757(16) 0.0119(6) Uani 1 1 d . . .
C15 C 0.9080(3) 1.1075(4) 0.3590(2) 0.0182(8) Uani 1 1 d . . .
H15 H 0.8545 1.0818 0.3863 0.022 Uiso 1 1 calc R . .
C7 C 0.6452(3) 0.7891(4) -0.0639(2) 0.0188(8) Uani 1 1 d . . .
H7 H 0.6134 0.7350 -0.1067 0.023 Uiso 1 1 calc R . .
C12 C 0.9296(3) 0.8880(3) 0.2000(2) 0.0125(7) Uani 1 1 d . . .
C5 C 0.7763(3) 0.6116(4) -0.0105(2) 0.0162(8) Uani 1 1 d . . .
C10 C 0.7376(3) 0.9495(4) 0.0599(2) 0.0183(8) Uani 1 1 d . . .
H10 H 0.7686 1.0064 0.1016 0.022 Uiso 1 1 calc R . .
C14 C 0.9279(3) 1.0349(4) 0.2958(2) 0.0135(7) Uani 1 1 d . . .
C16 C 0.9698(3) 1.2181(4) 0.3798(2) 0.0206(9) Uani 1 1 d . . .
H16 H 0.9589 1.2693 0.4226 0.025 Uiso 1 1 calc R . .
N3 N 0.8818(2) 0.9207(3) 0.25929(17) 0.0133(6) Uani 1 1 d . . .
C2 C 0.8797(3) 0.3736(4) -0.0048(2) 0.0260(9) Uani 1 1 d . . .
H2 H 0.9166 0.2925 -0.0021 0.031 Uiso 1 1 calc R . .
C22 C 1.0749(3) 0.9766(4) 0.1396(2) 0.0221(9) Uani 1 1 d . . .
H22 H 1.0533 0.8982 0.1058 0.027 Uiso 1 1 calc R . .
C19 C 0.7931(3) 0.8439(4) 0.2795(2) 0.0181(8) Uani 1 1 d . . .
H19 H 0.7776 0.7699 0.2415 0.022 Uiso 1 1 calc R . .
C18 C 1.0675(3) 1.1859(4) 0.2770(2) 0.0171(8) Uani 1 1 d . . .
H18 H 1.1205 1.2128 0.2496 0.021 Uiso 1 1 calc R . .
C13 C 1.0063(3) 1.0733(4) 0.2557(2) 0.0135(7) Uani 1 1 d . . .
C20 C 0.6909(3) 0.9253(4) 0.2687(2) 0.0233(9) Uani 1 1 d . . .
H20A H 0.7033 1.0001 0.3045 0.035 Uiso 1 1 calc R . .
H20B H 0.6324 0.8714 0.2801 0.035 Uiso 1 1 calc R . .
H20C H 0.6712 0.9568 0.2147 0.035 Uiso 1 1 calc R . .
C1 C 0.9090(3) 0.4660(4) 0.0534(2) 0.0205(8) Uani 1 1 d . . .
H1 H 0.9663 0.4471 0.0965 0.025 Uiso 1 1 calc R . .
C8 C 0.6063(3) 0.9148(4) -0.0584(2) 0.0225(9) Uani 1 1 d . . .
H8 H 0.5477 0.9471 -0.0969 0.027 Uiso 1 1 calc R . .
C21 C 0.8273(3) 0.7842(4) 0.3605(2) 0.0269(10) Uani 1 1 d . . .
H21A H 0.8911 0.7295 0.3626 0.040 Uiso 1 1 calc R . .
H21B H 0.7685 0.7305 0.3715 0.040 Uiso 1 1 calc R . .
H21C H 0.8443 0.8540 0.3995 0.040 Uiso 1 1 calc R . .
C9 C 0.6552(3) 0.9931(4) 0.0050(2) 0.0221(9) Uani 1 1 d . . .
H9 H 0.6292 1.0793 0.0090 0.027 Uiso 1 1 calc R . .
C6 C 0.7310(3) 0.7418(4) -0.0066(2) 0.0151(8) Uani 1 1 d . . .
C17 C 1.0479(3) 1.2565(4) 0.3392(2) 0.0213(9) Uani 1 1 d . . .
H17 H 1.0886 1.3334 0.3551 0.026 Uiso 1 1 calc R . .
C3 C 0.7956(3) 0.4013(4) -0.0670(2) 0.0281(10) Uani 1 1 d . . .
H3 H 0.7740 0.3391 -0.1076 0.034 Uiso 1 1 calc R . .
C23 C 1.0543(4) 1.0950(5) 0.0871(3) 0.0352(11) Uani 1 1 d . . .
H23A H 0.9774 1.1002 0.0628 0.053 Uiso 1 1 calc R . .
H23B H 1.0959 1.0877 0.0463 0.053 Uiso 1 1 calc R . .
H23C H 1.0761 1.1741 0.1180 0.053 Uiso 1 1 calc R . .
C4 C 0.7432(3) 0.5195(4) -0.0697(2) 0.0247(9) Uani 1 1 d . . .
H4 H 0.6845 0.5384 -0.1119 0.030 Uiso 1 1 calc R . .
C24 C 1.1918(3) 0.9581(5) 0.1802(3) 0.0380(12) Uani 1 1 d . . .
H24A H 1.2158 1.0329 0.2144 0.057 Uiso 1 1 calc R . .
H24B H 1.2360 0.9514 0.1410 0.057 Uiso 1 1 calc R . .
H24C H 1.1992 0.8778 0.2114 0.057 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 Br1 2.5134(5) . ?
Pd1 N1 2.087(3) . ?
Pd1 C11 1.969(4) . ?
Pd1 C12 1.973(4) . ?
N1 C5 1.360(5) . ?
N1 C1 1.345(5) . ?
C11 C10 1.433(5) . ?
C11 C6 1.433(5) . ?
N2 C12 1.350(4) . ?
N2 C22 1.489(4) . ?
N2 C13 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.401(5) . ?
C15 C16 1.381(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(6) . ?
C7 C6 1.399(5) . ?
C12 N3 1.355(4) . ?
C5 C6 1.458(5) . ?
C5 C4 1.398(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.337(6) . ?
C14 N3 1.398(5) . ?
C14 C13 1.395(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(5) . ?
N3 C19 1.480(4) . ?
C2 H2 0.9500 . ?
C2 C1 1.381(5) . ?
C2 C3 1.381(6) . ?
C22 H22 1.0000 . ?
C22 C23 1.510(6) . ?
C22 C24 1.515(6) . ?
C19 H19 1.0000 . ?
C19 C20 1.520(5) . ?
C19 C21 1.519(5) . ?
C18 H18 0.9500 . ?
C18 C13 1.395(5) . ?
C18 C17 1.375(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 H1 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.401(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C9 H9 0.9500 . ?
C17 H17 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.376(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C4 H4 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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 Br1 97.60(9) . . ?
C11 Pd1 Br1 178.97(11) . . ?
C11 Pd1 N1 81.42(14) . . ?
C11 Pd1 C12 92.72(15) . . ?
C12 Pd1 Br1 88.25(10) . . ?
C12 Pd1 N1 174.04(13) . . ?
C5 N1 Pd1 114.1(2) . . ?
C1 N1 Pd1 125.5(3) . . ?
C1 N1 C5 120.3(3) . . ?
C10 C11 Pd1 130.9(3) . . ?
C10 C11 C6 115.0(3) . . ?
C6 C11 Pd1 114.2(3) . . ?
C12 N2 C22 122.6(3) . . ?
C12 N2 C13 110.6(3) . . ?
C13 N2 C22 126.8(3) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 H15 121.5 . . ?
C16 C15 C14 117.0(3) . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
N2 C12 Pd1 125.6(2) . . ?
N2 C12 N3 106.9(3) . . ?
N3 C12 Pd1 127.4(3) . . ?
N1 C5 C6 114.3(3) . . ?
N1 C5 C4 119.4(4) . . ?
C4 C5 C6 126.3(3) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 C11 122.9(4) . . ?
C9 C10 H10 118.6 . . ?
N3 C14 C15 132.5(3) . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 N3 106.3(3) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C12 N3 C14 110.1(3) . . ?
C12 N3 C19 123.0(3) . . ?
C14 N3 C19 126.9(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
N2 C22 H22 107.1 . . ?
N2 C22 C23 110.3(3) . . ?
N2 C22 C24 110.8(3) . . ?
C23 C22 H22 107.1 . . ?
C23 C22 C24 114.2(4) . . ?
C24 C22 H22 107.1 . . ?
N3 C19 H19 107.0 . . ?
N3 C19 C20 110.8(3) . . ?
N3 C19 C21 110.9(3) . . ?
C20 C19 H19 107.0 . . ?
C21 C19 H19 107.0 . . ?
C21 C19 C20 113.6(3) . . ?
C13 C18 H18 121.3 . . ?
C17 C18 H18 121.3 . . ?
C17 C18 C13 117.4(3) . . ?
N2 C13 C14 106.1(3) . . ?
N2 C13 C18 132.8(3) . . ?
C18 C13 C14 121.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(4) . . ?
C9 C8 H8 120.7 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C6 C5 116.0(3) . . ?
C7 C6 C11 121.5(4) . . ?
C7 C6 C5 122.5(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(4) . . ?
C18 C17 H17 119.1 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 120.0 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

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
Pd1 N1 C5 C6 -1.5(4) . . . . ?
Pd1 N1 C5 C4 178.2(3) . . . . ?
Pd1 N1 C1 C2 -176.7(3) . . . . ?
Pd1 C11 C10 C9 -179.9(3) . . . . ?
Pd1 C11 C6 C7 -179.9(3) . . . . ?
Pd1 C11 C6 C5 -1.3(4) . . . . ?
Pd1 C12 N3 C14 177.6(3) . . . . ?
Pd1 C12 N3 C19 -3.0(5) . . . . ?
Br1 Pd1 N1 C5 -179.0(2) . . . . ?
Br1 Pd1 N1 C1 -2.0(3) . . . . ?
Br1 Pd1 C11 C10 -160(5) . . . . ?
Br1 Pd1 C11 C6 19(6) . . . . ?
Br1 Pd1 C12 N2 83.5(3) . . . . ?
Br1 Pd1 C12 N3 -94.2(3) . . . . ?
N1 Pd1 C11 C10 -178.9(3) . . . . ?
N1 Pd1 C11 C6 0.4(2) . . . . ?
N1 Pd1 C12 N2 -85.3(13) . . . . ?
N1 Pd1 C12 N3 96.9(12) . . . . ?
N1 C5 C6 C11 1.9(4) . . . . ?
N1 C5 C6 C7 -179.5(3) . . . . ?
N1 C5 C4 C3 -1.6(6) . . . . ?
C11 Pd1 N1 C5 0.7(2) . . . . ?
C11 Pd1 N1 C1 177.7(3) . . . . ?
C11 Pd1 C12 N2 -96.2(3) . . . . ?
C11 Pd1 C12 N3 86.1(3) . . . . ?
C11 C10 C9 C8 -0.5(6) . . . . ?
N2 C12 N3 C14 -0.4(4) . . . . ?
N2 C12 N3 C19 178.9(3) . . . . ?
C15 C14 N3 C12 -179.7(4) . . . . ?
C15 C14 N3 C19 1.0(6) . . . . ?
C15 C14 C13 N2 179.7(3) . . . . ?
C15 C14 C13 C18 -0.3(6) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C7 C8 C9 C10 -0.2(6) . . . . ?
C12 Pd1 N1 C5 -10.3(13) . . . . ?
C12 Pd1 N1 C1 166.7(11) . . . . ?
C12 Pd1 C11 C10 0.0(3) . . . . ?
C12 Pd1 C11 C6 179.2(3) . . . . ?
C12 N2 C22 C23 117.1(4) . . . . ?
C12 N2 C22 C24 -115.4(4) . . . . ?
C12 N2 C13 C14 0.4(4) . . . . ?
C12 N2 C13 C18 -179.6(4) . . . . ?
C12 N3 C19 C20 -117.3(4) . . . . ?
C12 N3 C19 C21 115.5(4) . . . . ?
C5 N1 C1 C2 0.2(5) . . . . ?
C10 C11 C6 C7 -0.5(5) . . . . ?
C10 C11 C6 C5 178.1(3) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C14 N3 C19 C20 61.9(5) . . . . ?
C14 N3 C19 C21 -65.3(5) . . . . ?
C16 C15 C14 N3 -179.8(4) . . . . ?
C16 C15 C14 C13 -0.2(6) . . . . ?
N3 C14 C13 N2 -0.6(4) . . . . ?
N3 C14 C13 C18 179.3(3) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C22 N2 C12 Pd1 1.6(5) . . . . ?
C22 N2 C12 N3 179.7(3) . . . . ?
C22 N2 C13 C14 -179.3(3) . . . . ?
C22 N2 C13 C18 0.7(6) . . . . ?
C13 N2 C12 Pd1 -178.1(2) . . . . ?
C13 N2 C12 N3 0.0(4) . . . . ?
C13 N2 C22 C23 -63.2(5) . . . . ?
C13 N2 C22 C24 64.2(5) . . . . ?
C13 C14 N3 C12 0.7(4) . . . . ?
C13 C14 N3 C19 -178.6(3) . . . . ?
C13 C18 C17 C16 -0.3(6) . . . . ?
C1 N1 C5 C6 -178.7(3) . . . . ?
C1 N1 C5 C4 1.0(5) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C8 C7 C6 C11 -0.2(5) . . . . ?
C8 C7 C6 C5 -178.7(3) . . . . ?
C6 C11 C10 C9 0.9(5) . . . . ?
C6 C7 C8 C9 0.6(5) . . . . ?
C6 C5 C4 C3 178.1(4) . . . . ?
C17 C18 C13 N2 -179.5(4) . . . . ?
C17 C18 C13 C14 0.6(5) . . . . ?
C3 C2 C1 N1 -0.7(6) . . . . ?
C4 C5 C6 C11 -177.8(3) . . . . ?
C4 C5 C6 C7 0.8(6) . . . . ?
####################################################################### 
# 
# 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_exp_3484
_database_code_depnum_ccdc_archive 'CCDC 1824538'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2015-09-22
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H26 Br N3 Pd'
_chemical_formula_sum            'C26 H26 Br N3 Pd'
_chemical_formula_weight         566.81
_chemical_melting_point          ?
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.6065(6)
_cell_length_b                   10.0844(4)
_cell_length_c                   18.4740(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.288(5)
_cell_angle_gamma                90.00
_cell_volume                     2324.05(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    113.8
_cell_measurement_theta_max      29.3599
_cell_measurement_theta_min      2.9397
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.62689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10476
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.01
_diffrn_ambient_temperature      113.8
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -39.00    4.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   89.0000  -77.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   14.00   55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   37.0000  120.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -34.00   16.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   89.0000 -167.0000 50

#__ type_ start__ end____ width___ exp.time_
  4 omega   55.00   85.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   37.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega  -49.00   30.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335  -77.0000    0.0000 79
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0313813000
_diffrn_orient_matrix_UB_12      0.0451790000
_diffrn_orient_matrix_UB_13      0.0173304000
_diffrn_orient_matrix_UB_21      -0.0436084000
_diffrn_orient_matrix_UB_22      -0.0451299000
_diffrn_orient_matrix_UB_23      -0.0050510000
_diffrn_orient_matrix_UB_31      0.0186340000
_diffrn_orient_matrix_UB_32      -0.0294037000
_diffrn_orient_matrix_UB_33      0.0343479000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3875
_reflns_number_total             4558
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0332P)²+6.7374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0941
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.41153(2) 0.72389(3) 0.138929(16) 0.01304(10) Uani 1 1 d . . .
Br1 Br 0.55702(4) 0.60359(5) 0.21942(3) 0.02793(14) Uani 1 1 d . . .
N1 N 0.3767(3) 0.5696(4) 0.06370(18) 0.0154(8) Uani 1 1 d . . .
N2 N 0.3851(3) 0.9155(4) 0.25845(18) 0.0145(7) Uani 1 1 d . . .
C15 C 0.4266(3) 1.0346(4) 0.2890(2) 0.0150(9) Uani 1 1 d . . .
C18 C 0.5423(3) 1.2627(5) 0.3241(3) 0.0231(10) Uani 1 1 d . . .
H18 H 0.5815 1.3417 0.3372 0.028 Uiso 1 1 calc R . .
C14 C 0.4359(3) 0.8818(4) 0.2014(2) 0.0142(9) Uani 1 1 d . . .
C6 C 0.2567(3) 0.7352(5) 0.0110(2) 0.0151(9) Uani 1 1 d . . .
C10 C 0.3919(4) 0.3605(5) 0.0054(3) 0.0260(11) Uani 1 1 d . . .
H10 H 0.4249 0.2757 0.0064 0.031 Uiso 1 1 calc R . .
C19 C 0.4636(3) 1.2225(5) 0.3658(2) 0.0215(10) Uani 1 1 d . . .
H19 H 0.4504 1.2745 0.4065 0.026 Uiso 1 1 calc R . .
C5 C 0.1769(3) 0.7784(5) -0.0463(2) 0.0210(10) Uani 1 1 d . . .
N3 N 0.5090(2) 0.9771(4) 0.19486(17) 0.0130(7) Uani 1 1 d . . .
C16 C 0.5060(3) 1.0746(4) 0.2480(2) 0.0133(9) Uani 1 1 d . . .
C9 C 0.3162(4) 0.3950(5) -0.0518(3) 0.0281(11) Uani 1 1 d . . .
H9 H 0.2965 0.3348 -0.0910 0.034 Uiso 1 1 calc R . .
C11 C 0.4207(3) 0.4495(5) 0.0627(2) 0.0198(10) Uani 1 1 d . . .
H11 H 0.4734 0.4237 0.1022 0.024 Uiso 1 1 calc R . .
C7 C 0.2999(3) 0.6055(4) 0.0069(2) 0.0150(9) Uani 1 1 d . . .
C13 C 0.1462(4) 0.6903(6) -0.1070(2) 0.0288(12) Uani 1 1 d . . .
H13 H 0.0941 0.7190 -0.1462 0.035 Uiso 1 1 calc R . .
C20 C 0.4050(3) 1.1082(5) 0.3485(2) 0.0192(10) Uani 1 1 d . . .
H20 H 0.3514 1.0808 0.3766 0.023 Uiso 1 1 calc R . .
C17 C 0.5645(3) 1.1908(4) 0.2647(2) 0.0180(9) Uani 1 1 d . . .
H17 H 0.6174 1.2191 0.2363 0.022 Uiso 1 1 calc R . .
C8 C 0.2675(4) 0.5203(5) -0.0523(2) 0.0228(10) Uani 1 1 d . . .
C12 C 0.1888(4) 0.5690(6) -0.1098(3) 0.0313(12) Uani 1 1 d . . .
H12 H 0.1662 0.5141 -0.1509 0.038 Uiso 1 1 calc R . .
C24 C 0.5822(3) 0.9720(5) 0.1391(2) 0.0187(9) Uani 1 1 d . . .
H24 H 0.5634 0.8899 0.1096 0.022 Uiso 1 1 calc R . .
C23 C 0.3279(4) 0.7816(5) 0.3570(3) 0.0316(12) Uani 1 1 d . . .
H23A H 0.3908 0.7243 0.3579 0.047 Uiso 1 1 calc R . .
H23B H 0.2680 0.7298 0.3706 0.047 Uiso 1 1 calc R . .
H23C H 0.3446 0.8545 0.3918 0.047 Uiso 1 1 calc R . .
C21 C 0.2972(3) 0.8374(5) 0.2810(3) 0.0232(10) Uani 1 1 d . . .
H21 H 0.2850 0.7602 0.2468 0.028 Uiso 1 1 calc R . .
C1 C 0.2991(3) 0.8174(4) 0.0725(2) 0.0145(9) Uani 1 1 d U . .
C2 C 0.2536(3) 0.9422(5) 0.0721(2) 0.0200(9) Uani 1 1 d . . .
H2 H 0.2782 1.0008 0.1112 0.024 Uiso 1 1 calc R . .
C22 C 0.1941(3) 0.9176(5) 0.2718(3) 0.0285(12) Uani 1 1 d . . .
H22A H 0.2031 0.9947 0.3044 0.043 Uiso 1 1 calc R . .
H22B H 0.1354 0.8622 0.2843 0.043 Uiso 1 1 calc R . .
H22C H 0.1773 0.9474 0.2210 0.043 Uiso 1 1 calc R . .
C25 C 0.6974(3) 0.9558(5) 0.1748(3) 0.0275(11) Uani 1 1 d . . .
H25A H 0.7193 1.0340 0.2048 0.041 Uiso 1 1 calc R . .
H25B H 0.7439 0.9463 0.1369 0.041 Uiso 1 1 calc R . .
H25C H 0.7036 0.8766 0.2059 0.041 Uiso 1 1 calc R . .
C4 C 0.1355(3) 0.9069(5) -0.0414(2) 0.0241(11) Uani 1 1 d . . .
H4 H 0.0815 0.9388 -0.0785 0.029 Uiso 1 1 calc R . .
C3 C 0.1734(3) 0.9869(5) 0.0174(2) 0.0242(10) Uani 1 1 d . . .
H3 H 0.1445 1.0733 0.0206 0.029 Uiso 1 1 calc R . .
C26 C 0.5637(4) 1.0865(5) 0.0871(3) 0.0301(12) Uani 1 1 d . . .
H26A H 0.4882 1.0883 0.0649 0.045 Uiso 1 1 calc R . .
H26B H 0.6092 1.0767 0.0486 0.045 Uiso 1 1 calc R . .
H26C H 0.5816 1.1695 0.1137 0.045 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 Br1 2.5020(5) . ?
Pd1 N1 2.091(3) . ?
Pd1 C14 1.965(4) . ?
Pd1 C1 1.975(4) . ?
N1 C11 1.334(6) . ?
N1 C7 1.370(5) . ?
N2 C15 1.396(5) . ?
N2 C14 1.353(5) . ?
N2 C21 1.468(5) . ?
C15 C16 1.399(6) . ?
C15 C20 1.385(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.400(7) . ?
C18 C17 1.378(6) . ?
C14 N3 1.348(5) . ?
C6 C5 1.419(5) . ?
C6 C7 1.423(6) . ?
C6 C1 1.445(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.364(7) . ?
C10 C11 1.395(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(6) . ?
C5 C13 1.439(7) . ?
C5 C4 1.404(7) . ?
N3 C16 1.394(5) . ?
N3 C24 1.480(5) . ?
C16 C17 1.395(6) . ?
C9 H9 0.9500 . ?
C9 C8 1.404(7) . ?
C11 H11 0.9500 . ?
C7 C8 1.405(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.340(7) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C8 C12 1.432(6) . ?
C12 H12 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.515(6) . ?
C24 C26 1.499(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.511(7) . ?
C21 H21 1.0000 . ?
C21 C22 1.520(6) . ?
C1 C2 1.383(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.381(7) . ?
C3 H3 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

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 Br1 95.73(10) . . ?
C14 Pd1 Br1 90.26(11) . . ?
C14 Pd1 N1 173.72(15) . . ?
C14 Pd1 C1 90.91(17) . . ?
C1 Pd1 Br1 178.04(12) . . ?
C1 Pd1 N1 83.05(16) . . ?
C11 N1 Pd1 129.6(3) . . ?
C11 N1 C7 118.6(4) . . ?
C7 N1 Pd1 111.7(3) . . ?
C15 N2 C21 126.9(4) . . ?
C14 N2 C15 109.9(3) . . ?
C14 N2 C21 123.2(4) . . ?
N2 C15 C16 106.5(4) . . ?
C20 C15 N2 132.6(4) . . ?
C20 C15 C16 120.9(4) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.9(4) . . ?
N2 C14 Pd1 127.6(3) . . ?
N3 C14 Pd1 125.2(3) . . ?
N3 C14 N2 107.3(4) . . ?
C5 C6 C7 118.6(4) . . ?
C5 C6 C1 123.5(4) . . ?
C7 C6 C1 117.9(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(5) . . ?
C11 C10 H10 120.0 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C6 C5 C13 118.3(4) . . ?
C4 C5 C6 117.7(4) . . ?
C4 C5 C13 124.0(4) . . ?
C14 N3 C16 110.6(3) . . ?
C14 N3 C24 122.7(4) . . ?
C16 N3 C24 126.8(3) . . ?
N3 C16 C15 105.8(4) . . ?
N3 C16 C17 132.9(4) . . ?
C17 C16 C15 121.3(4) . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C8 C9 H9 120.3 . . ?
N1 C11 C10 122.1(4) . . ?
N1 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
N1 C7 C6 115.9(4) . . ?
N1 C7 C8 121.9(4) . . ?
C8 C7 C6 122.2(4) . . ?
C5 C13 H13 119.0 . . ?
C12 C13 C5 122.0(4) . . ?
C12 C13 H13 119.0 . . ?
C15 C20 H20 121.0 . . ?
C19 C20 C15 118.0(4) . . ?
C19 C20 H20 121.0 . . ?
C18 C17 C16 117.1(4) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
C9 C8 C7 117.9(4) . . ?
C9 C8 C12 124.7(4) . . ?
C7 C8 C12 117.4(4) . . ?
C13 C12 C8 121.5(5) . . ?
C13 C12 H12 119.2 . . ?
C8 C12 H12 119.2 . . ?
N3 C24 H24 106.6 . . ?
N3 C24 C25 110.8(3) . . ?
N3 C24 C26 111.4(4) . . ?
C25 C24 H24 106.6 . . ?
C26 C24 H24 106.6 . . ?
C26 C24 C25 114.4(4) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
N2 C21 C23 111.2(4) . . ?
N2 C21 H21 107.0 . . ?
N2 C21 C22 110.6(4) . . ?
C23 C21 H21 107.0 . . ?
C23 C21 C22 113.6(4) . . ?
C22 C21 H21 107.0 . . ?
C6 C1 Pd1 111.5(3) . . ?
C2 C1 Pd1 134.2(3) . . ?
C2 C1 C6 114.3(4) . . ?
C1 C2 H2 118.2 . . ?
C1 C2 C3 123.6(4) . . ?
C3 C2 H2 118.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
Pd1 N1 C11 C10 -176.1(3) . . . . ?
Pd1 N1 C7 C6 -2.2(4) . . . . ?
Pd1 N1 C7 C8 176.6(3) . . . . ?
Pd1 C14 N3 C16 -179.6(3) . . . . ?
Pd1 C14 N3 C24 -1.1(5) . . . . ?
Pd1 C1 C2 C3 179.7(3) . . . . ?
Br1 Pd1 N1 C11 0.2(4) . . . . ?
Br1 Pd1 N1 C7 -176.9(3) . . . . ?
Br1 Pd1 C14 N2 -93.2(3) . . . . ?
Br1 Pd1 C14 N3 86.1(3) . . . . ?
Br1 Pd1 C1 C6 51(4) . . . . ?
Br1 Pd1 C1 C2 -129(4) . . . . ?
N1 Pd1 C14 N2 104.3(14) . . . . ?
N1 Pd1 C14 N3 -76.3(14) . . . . ?
N1 Pd1 C1 C6 -0.6(3) . . . . ?
N1 Pd1 C1 C2 179.6(4) . . . . ?
N1 C7 C8 C9 0.3(6) . . . . ?
N1 C7 C8 C12 -178.3(4) . . . . ?
N2 C15 C16 N3 -0.2(4) . . . . ?
N2 C15 C16 C17 -179.6(3) . . . . ?
N2 C15 C20 C19 178.2(4) . . . . ?
N2 C14 N3 C16 -0.1(4) . . . . ?
N2 C14 N3 C24 178.4(3) . . . . ?
C15 N2 C14 Pd1 179.4(3) . . . . ?
C15 N2 C14 N3 -0.1(4) . . . . ?
C15 N2 C21 C23 -66.0(6) . . . . ?
C15 N2 C21 C22 61.2(5) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C18 C19 C20 C15 0.2(6) . . . . ?
C14 Pd1 N1 C11 162.5(12) . . . . ?
C14 Pd1 N1 C7 -14.5(15) . . . . ?
C14 Pd1 C1 C6 177.6(3) . . . . ?
C14 Pd1 C1 C2 -2.2(4) . . . . ?
C14 N2 C15 C16 0.2(4) . . . . ?
C14 N2 C15 C20 -177.7(4) . . . . ?
C14 N2 C21 C23 116.4(5) . . . . ?
C14 N2 C21 C22 -116.4(4) . . . . ?
C14 N3 C16 C15 0.2(4) . . . . ?
C14 N3 C16 C17 179.4(4) . . . . ?
C14 N3 C24 C25 -113.7(4) . . . . ?
C14 N3 C24 C26 117.8(4) . . . . ?
C6 C5 C13 C12 1.4(7) . . . . ?
C6 C5 C4 C3 0.7(6) . . . . ?
C6 C7 C8 C9 179.1(4) . . . . ?
C6 C7 C8 C12 0.4(6) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
C10 C9 C8 C7 0.2(7) . . . . ?
C10 C9 C8 C12 178.8(5) . . . . ?
C19 C18 C17 C16 -0.8(6) . . . . ?
C5 C6 C7 N1 179.9(4) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C5 C6 C1 Pd1 -178.3(3) . . . . ?
C5 C6 C1 C2 1.5(6) . . . . ?
C5 C13 C12 C8 0.0(8) . . . . ?
C5 C4 C3 C2 0.7(7) . . . . ?
N3 C16 C17 C18 -177.7(4) . . . . ?
C16 C15 C20 C19 0.5(6) . . . . ?
C16 N3 C24 C25 64.5(6) . . . . ?
C16 N3 C24 C26 -64.0(5) . . . . ?
C9 C10 C11 N1 -0.2(7) . . . . ?
C9 C8 C12 C13 -179.5(5) . . . . ?
C11 N1 C7 C6 -179.6(4) . . . . ?
C11 N1 C7 C8 -0.8(6) . . . . ?
C11 C10 C9 C8 -0.3(7) . . . . ?
C7 N1 C11 C10 0.7(6) . . . . ?
C7 C6 C5 C13 -1.9(6) . . . . ?
C7 C6 C5 C4 -179.8(4) . . . . ?
C7 C6 C1 Pd1 -0.4(5) . . . . ?
C7 C6 C1 C2 179.5(4) . . . . ?
C7 C8 C12 C13 -1.0(7) . . . . ?
C13 C5 C4 C3 -177.0(4) . . . . ?
C20 C15 C16 N3 178.0(4) . . . . ?
C20 C15 C16 C17 -1.3(6) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C24 N3 C16 C15 -178.2(4) . . . . ?
C24 N3 C16 C17 1.0(7) . . . . ?
C21 N2 C15 C16 -177.7(4) . . . . ?
C21 N2 C15 C20 4.4(7) . . . . ?
C21 N2 C14 Pd1 -2.6(6) . . . . ?
C21 N2 C14 N3 177.9(4) . . . . ?
C1 Pd1 N1 C11 178.6(4) . . . . ?
C1 Pd1 N1 C7 1.6(3) . . . . ?
C1 Pd1 C14 N2 88.3(4) . . . . ?
C1 Pd1 C14 N3 -92.3(3) . . . . ?
C1 C6 C5 C13 176.0(4) . . . . ?
C1 C6 C5 C4 -1.8(6) . . . . ?
C1 C6 C7 N1 1.8(5) . . . . ?
C1 C6 C7 C8 -177.0(4) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C4 C5 C13 C12 179.1(5) . . . . ?
####################################################################### 
# 
# 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_20170721a
_database_code_depnum_ccdc_archive 'CCDC 1824537'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2017-07-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H28 Br N3 Pd'
_chemical_formula_sum            'C25 H28 Br N3 Pd'
_chemical_formula_weight         556.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         c1h1n1o1Cl1Pd1
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9330(5)
_cell_length_b                   23.8367(10)
_cell_length_c                   18.1370(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.263(4)
_cell_angle_gamma                90
_cell_volume                     4677.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6460
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      28.7810
_cell_measurement_theta_min      3.8020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.518
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24217
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.285
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  83.00   1.00    5.00    --   12.61  57.00-120.00   79
  2  ω    -35.00  13.00   1.00    5.00    --   12.61 -37.00 150.00   48
  3  ω    -16.00  84.00   1.00    5.00    --   12.61  57.00 -30.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0322343000
_diffrn_orient_matrix_UB_12      0.0059233000
_diffrn_orient_matrix_UB_13      0.0359442000
_diffrn_orient_matrix_UB_21      -0.0562246000
_diffrn_orient_matrix_UB_22      -0.0017903000
_diffrn_orient_matrix_UB_23      0.0151324000
_diffrn_orient_matrix_UB_31      0.0099127000
_diffrn_orient_matrix_UB_32      -0.0290989000
_diffrn_orient_matrix_UB_33      0.0064039000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6869
_reflns_number_total             8678
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0219P)²+3.3701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C23(H23), C39(H39), C48(H48)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C18(H18), C19(H19),
 C20(H20), C21(H21), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33),
  C35(H35), C43(H43), C44(H44), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1 Br 0.99174(4) 0.38347(2) 0.62171(2) 0.02037(11) Uani 1 1 d . . . . .
C1 C 0.7138(4) 0.44766(17) 0.6560(2) 0.0188(10) Uani 1 1 d . . . . .
H1 H 0.7944 0.4435 0.6799 0.023 Uiso 1 1 calc R . . . .
C2 C 0.6312(4) 0.47892(18) 0.6903(2) 0.0247(11) Uani 1 1 d . . . . .
H2 H 0.6564 0.4962 0.7359 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5115(4) 0.48387(19) 0.6557(2) 0.0290(12) Uani 1 1 d . . . . .
H3 H 0.4539 0.5038 0.6783 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4769(4) 0.45897(18) 0.5868(2) 0.0274(11) Uani 1 1 d . . . . .
H4 H 0.3960 0.4619 0.5630 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5645(4) 0.42957(16) 0.5537(2) 0.0183(10) Uani 1 1 d . . . . .
C6 C 0.5413(4) 0.40306(17) 0.4801(2) 0.0193(10) Uani 1 1 d . . . . .
C7 C 0.4270(4) 0.4052(2) 0.4349(2) 0.0319(12) Uani 1 1 d . . . . .
H7 H 0.3627 0.4256 0.4503 0.038 Uiso 1 1 calc R . . . .
C8 C 0.4082(4) 0.3773(2) 0.3668(2) 0.0328(12) Uani 1 1 d . . . . .
H8 H 0.3318 0.3792 0.3368 0.039 Uiso 1 1 calc R . . . .
C9 C 0.5044(4) 0.34644(18) 0.3436(2) 0.0221(10) Uani 1 1 d . . . . .
C10 C 0.6194(4) 0.34758(17) 0.3870(2) 0.0172(9) Uani 1 1 d . . . . .
H10 H 0.6846 0.3291 0.3698 0.021 Uiso 1 1 calc R . . . .
C11 C 0.6418(4) 0.37515(16) 0.4552(2) 0.0142(9) Uani 1 1 d . . . . .
C12 C 0.4783(4) 0.31132(18) 0.2739(2) 0.0223(10) Uani 1 1 d . . . . .
H12A H 0.4284 0.2797 0.2831 0.033 Uiso 1 1 calc GR . . . .
H12B H 0.5549 0.2984 0.2598 0.033 Uiso 1 1 calc GR . . . .
H12C H 0.4351 0.3336 0.2343 0.033 Uiso 1 1 calc GR . . . .
C13 C 0.8943(4) 0.34338(16) 0.4566(2) 0.0133(9) Uani 1 1 d . . . . .
C14 C 0.9520(4) 0.43288(15) 0.3999(2) 0.0154(9) Uani 1 1 d . . . . .
H14 H 0.9035 0.4471 0.4373 0.018 Uiso 1 1 calc R . . . .
C15 C 0.8890(4) 0.45362(18) 0.3249(2) 0.0260(11) Uani 1 1 d . . . . .
H15A H 0.8780 0.4935 0.3268 0.039 Uiso 1 1 calc GR . . . .
H15B H 0.8099 0.4358 0.3131 0.039 Uiso 1 1 calc GR . . . .
H15C H 0.9393 0.4447 0.2872 0.039 Uiso 1 1 calc GR . . . .
C16 C 1.0835(4) 0.45495(17) 0.4214(2) 0.0218(10) Uani 1 1 d . . . . .
H16A H 1.1336 0.4433 0.3848 0.033 Uiso 1 1 calc GR . . . .
H16B H 1.1175 0.4402 0.4693 0.033 Uiso 1 1 calc GR . . . .
H16C H 1.0819 0.4952 0.4237 0.033 Uiso 1 1 calc GR . . . .
C17 C 1.0079(4) 0.33275(16) 0.3632(2) 0.0137(9) Uani 1 1 d . . . . .
C18 C 1.0760(4) 0.33976(17) 0.3041(2) 0.0169(9) Uani 1 1 d . . . . .
H18 H 1.0908 0.3752 0.2858 0.020 Uiso 1 1 calc R . . . .
C19 C 1.1199(4) 0.29234(18) 0.2742(2) 0.0215(10) Uani 1 1 d . . . . .
H19 H 1.1653 0.2959 0.2349 0.026 Uiso 1 1 calc R . . . .
C20 C 1.0983(4) 0.23842(18) 0.3011(2) 0.0275(11) Uani 1 1 d . . . . .
H20 H 1.1290 0.2071 0.2794 0.033 Uiso 1 1 calc R . . . .
C21 C 1.0318(4) 0.23184(17) 0.3597(2) 0.0254(11) Uani 1 1 d . . . . .
H21 H 1.0174 0.1964 0.3780 0.030 Uiso 1 1 calc R . . . .
C22 C 0.9868(4) 0.27967(16) 0.3907(2) 0.0171(9) Uani 1 1 d . . . . .
C23 C 0.8756(4) 0.24472(16) 0.4980(2) 0.0175(10) Uani 1 1 d . . . . .
H23 H 0.8320 0.2643 0.5341 0.021 Uiso 1 1 calc R . . . .
C24 C 0.9866(4) 0.21578(17) 0.5421(2) 0.0225(10) Uani 1 1 d . . . . .
H24A H 0.9588 0.1886 0.5751 0.034 Uiso 1 1 calc GR . . . .
H24B H 1.0376 0.2431 0.5707 0.034 Uiso 1 1 calc GR . . . .
H24C H 1.0336 0.1973 0.5084 0.034 Uiso 1 1 calc GR . . . .
C25 C 0.7840(4) 0.20488(17) 0.4551(2) 0.0257(11) Uani 1 1 d . . . . .
H25A H 0.8232 0.1853 0.4186 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.7148 0.2257 0.4305 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.7560 0.1783 0.4888 0.039 Uiso 1 1 calc GR . . . .
N1 N 0.6814(3) 0.42328(13) 0.58940(17) 0.0147(8) Uani 1 1 d . . . . .
N2 N 0.9500(3) 0.37102(12) 0.40500(16) 0.0109(7) Uani 1 1 d . . . . .
N3 N 0.9168(3) 0.28783(13) 0.44868(17) 0.0142(8) Uani 1 1 d . . . . .
Pd1 Pd 0.79832(3) 0.37977(2) 0.52734(2) 0.01148(8) Uani 1 1 d . . . . .
Br2 Br 0.21083(4) 0.09621(2) 0.64175(2) 0.02464(12) Uani 1 1 d . . . . .
C26 C 0.0063(4) 0.06690(17) 0.4788(2) 0.0216(10) Uani 1 1 d . . . . .
H26 H 0.0056 0.0680 0.5300 0.026 Uiso 1 1 calc R . . . .
C27 C -0.0996(4) 0.05076(19) 0.4333(2) 0.0265(11) Uani 1 1 d . . . . .
H27 H -0.1700 0.0403 0.4533 0.032 Uiso 1 1 calc R . . . .
C28 C -0.0989(4) 0.05042(19) 0.3570(2) 0.0281(11) Uani 1 1 d . . . . .
H28 H -0.1694 0.0400 0.3251 0.034 Uiso 1 1 calc R . . . .
C29 C 0.0061(4) 0.06556(17) 0.3287(2) 0.0238(11) Uani 1 1 d . . . . .
H29 H 0.0068 0.0656 0.2775 0.029 Uiso 1 1 calc R . . . .
C30 C 0.1116(4) 0.08083(16) 0.3769(2) 0.0171(10) Uani 1 1 d . . . . .
C31 C 0.2291(4) 0.09800(16) 0.3550(2) 0.0165(9) Uani 1 1 d . . . . .
C32 C 0.2496(4) 0.09809(17) 0.2805(2) 0.0213(10) Uani 1 1 d . . . . .
H32 H 0.1869 0.0871 0.2431 0.026 Uiso 1 1 calc R . . . .
C33 C 0.3623(4) 0.11443(16) 0.2627(2) 0.0203(10) Uani 1 1 d . . . . .
H33 H 0.3750 0.1144 0.2131 0.024 Uiso 1 1 calc R . . . .
C34 C 0.4573(4) 0.13091(16) 0.3171(2) 0.0201(10) Uani 1 1 d . . . . .
C35 C 0.4366(4) 0.13121(16) 0.3913(2) 0.0186(10) Uani 1 1 d . . . . .
H35 H 0.5003 0.1421 0.4281 0.022 Uiso 1 1 calc R . . . .
C36 C 0.3241(4) 0.11572(15) 0.4117(2) 0.0154(9) Uani 1 1 d . . . . .
C37 C 0.5817(4) 0.14869(18) 0.2973(2) 0.0273(11) Uani 1 1 d . . . . .
H37A H 0.5854 0.1400 0.2460 0.041 Uiso 1 1 calc GR . . . .
H37B H 0.6462 0.1290 0.3284 0.041 Uiso 1 1 calc GR . . . .
H37C H 0.5922 0.1883 0.3051 0.041 Uiso 1 1 calc GR . . . .
C38 C 0.4250(4) 0.14843(17) 0.55976(19) 0.0148(9) Uani 1 1 d . . . . .
C39 C 0.3420(5) 0.24553(19) 0.5408(2) 0.0328(12) Uani 1 1 d . . . . .
H39 H 0.2693 0.2214 0.5290 0.039 Uiso 1 1 calc R . . . .
C40 C 0.3095(4) 0.28037(19) 0.6032(2) 0.0319(12) Uani 1 1 d . . . . .
H40A H 0.3729 0.3079 0.6168 0.048 Uiso 1 1 calc GR . . . .
H40B H 0.3026 0.2568 0.6453 0.048 Uiso 1 1 calc GR . . . .
H40C H 0.2321 0.2989 0.5879 0.048 Uiso 1 1 calc GR . . . .
C41 C 0.3542(7) 0.2695(2) 0.4706(3) 0.069(2) Uani 1 1 d . . . . .
H41A H 0.2797 0.2892 0.4517 0.104 Uiso 1 1 calc GR . . . .
H41B H 0.3686 0.2403 0.4364 0.104 Uiso 1 1 calc GR . . . .
H41C H 0.4225 0.2952 0.4762 0.104 Uiso 1 1 calc GR . . . .
C42 C 0.5601(4) 0.21648(16) 0.6028(2) 0.0148(9) Uani 1 1 d . . . . .
C43 C 0.6208(4) 0.26633(17) 0.6237(2) 0.0205(10) Uani 1 1 d . . . . .
H43 H 0.5839 0.3008 0.6106 0.025 Uiso 1 1 calc R . . . .
C44 C 0.7372(4) 0.26344(17) 0.6642(2) 0.0231(11) Uani 1 1 d . . . . .
H44 H 0.7793 0.2964 0.6790 0.028 Uiso 1 1 calc R . . . .
C45 C 0.7932(4) 0.21160(18) 0.6837(2) 0.0228(10) Uani 1 1 d . . . . .
H45 H 0.8709 0.2107 0.7123 0.027 Uiso 1 1 calc R . . . .
C46 C 0.7346(4) 0.16167(17) 0.6610(2) 0.0186(10) Uani 1 1 d . . . . .
H46 H 0.7726 0.1273 0.6726 0.022 Uiso 1 1 calc R . . . .
C47 C 0.6174(4) 0.16476(15) 0.6203(2) 0.0131(9) Uani 1 1 d . . . . .
C48 C 0.5481(4) 0.06232(16) 0.5947(2) 0.0179(10) Uani 1 1 d . . . . .
H48 H 0.4714 0.0459 0.5691 0.021 Uiso 1 1 calc R . . . .
C49 C 0.6508(4) 0.04466(17) 0.5519(2) 0.0245(11) Uani 1 1 d . . . . .
H49A H 0.7283 0.0586 0.5767 0.037 Uiso 1 1 calc GR . . . .
H49B H 0.6354 0.0597 0.5023 0.037 Uiso 1 1 calc GR . . . .
H49C H 0.6537 0.0045 0.5495 0.037 Uiso 1 1 calc GR . . . .
C50 C 0.5643(4) 0.04102(18) 0.6747(2) 0.0248(11) Uani 1 1 d . . . . .
H50A H 0.5639 0.0007 0.6748 0.037 Uiso 1 1 calc GR . . . .
H50B H 0.4977 0.0546 0.6990 0.037 Uiso 1 1 calc GR . . . .
H50C H 0.6415 0.0543 0.7008 0.037 Uiso 1 1 calc GR . . . .
N4 N 0.1101(3) 0.08107(13) 0.45235(17) 0.0145(8) Uani 1 1 d . . . . .
N5 N 0.4419(3) 0.20460(13) 0.56644(17) 0.0186(8) Uani 1 1 d . . . . .
N6 N 0.5324(3) 0.12385(13) 0.59212(17) 0.0141(8) Uani 1 1 d . . . . .
Pd2 Pd 0.27246(3) 0.11119(2) 0.51367(2) 0.01529(9) Uani 1 1 d . . . . .


_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
Br1 Pd1 2.5236(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.386(6) . ?
C1 N1 1.341(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.392(6) . ?
C5 C6 1.464(5) . ?
C5 N1 1.355(5) . ?
C6 C7 1.394(6) . ?
C6 C11 1.414(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(6) . ?
C9 C10 1.385(6) . ?
C9 C12 1.509(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(5) . ?
C11 Pd1 2.002(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 N2 1.358(5) . ?
C13 N3 1.358(5) . ?
C13 Pd1 1.972(4) . ?
C14 H14 0.9800 . ?
C14 C15 1.517(5) . ?
C14 C16 1.527(6) . ?
C14 N2 1.478(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.400(5) . ?
C17 C22 1.391(5) . ?
C17 N2 1.395(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.407(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(6) . ?
C22 N3 1.401(5) . ?
C23 H23 0.9800 . ?
C23 C24 1.520(6) . ?
C23 C25 1.512(6) . ?
C23 N3 1.475(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
N1 Pd1 2.095(3) . ?
Br2 Pd2 2.5354(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.376(6) . ?
C26 N4 1.338(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.372(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(6) . ?
C30 C31 1.457(6) . ?
C30 N4 1.370(5) . ?
C31 C32 1.401(6) . ?
C31 C36 1.416(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.375(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.382(6) . ?
C34 C35 1.397(6) . ?
C34 C37 1.516(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(6) . ?
C36 Pd2 2.012(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 N5 1.355(5) . ?
C38 N6 1.367(5) . ?
C38 Pd2 1.967(4) . ?
C39 H39 0.9800 . ?
C39 C40 1.488(6) . ?
C39 C41 1.419(6) . ?
C39 N5 1.489(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.387(5) . ?
C42 C47 1.399(5) . ?
C42 N5 1.392(5) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.401(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.386(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(5) . ?
C47 N6 1.393(5) . ?
C48 H48 0.9800 . ?
C48 C49 1.513(6) . ?
C48 C50 1.524(5) . ?
C48 N6 1.477(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
N4 Pd2 2.082(3) . ?

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
C2 C1 H1 118.9 . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 124.8(4) . . ?
N1 C5 C4 120.6(4) . . ?
N1 C5 C6 114.6(4) . . ?
C7 C6 C5 122.9(4) . . ?
C7 C6 C11 120.1(4) . . ?
C11 C6 C5 117.0(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C12 119.0(4) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 C12 122.3(4) . . ?
C9 C10 H10 118.5 . . ?
C9 C10 C11 123.0(4) . . ?
C11 C10 H10 118.5 . . ?
C6 C11 Pd1 113.3(3) . . ?
C10 C11 C6 117.5(4) . . ?
C10 C11 Pd1 129.2(3) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N3 107.1(3) . . ?
N2 C13 Pd1 124.6(3) . . ?
N3 C13 Pd1 128.2(3) . . ?
C15 C14 H14 106.7 . . ?
C15 C14 C16 114.0(4) . . ?
C16 C14 H14 106.7 . . ?
N2 C14 H14 106.7 . . ?
N2 C14 C15 111.9(3) . . ?
N2 C14 C16 110.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 121.1(4) . . ?
C22 C17 N2 106.8(3) . . ?
N2 C17 C18 132.1(3) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 C17 117.4(4) . . ?
C19 C18 H18 121.3 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.0(4) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.9 . . ?
C20 C21 C22 118.3(4) . . ?
C22 C21 H21 120.9 . . ?
C17 C22 C21 120.9(4) . . ?
C17 C22 N3 106.2(3) . . ?
C21 C22 N3 132.8(4) . . ?
C24 C23 H23 107.1 . . ?
C25 C23 H23 107.1 . . ?
C25 C23 C24 113.9(3) . . ?
N3 C23 H23 107.1 . . ?
N3 C23 C24 110.2(3) . . ?
N3 C23 C25 111.2(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 N1 C5 119.5(3) . . ?
C1 N1 Pd1 126.5(3) . . ?
C5 N1 Pd1 113.8(2) . . ?
C13 N2 C14 122.7(3) . . ?
C13 N2 C17 109.9(3) . . ?
C17 N2 C14 127.3(3) . . ?
C13 N3 C22 110.0(3) . . ?
C13 N3 C23 122.6(3) . . ?
C22 N3 C23 127.4(3) . . ?
C11 Pd1 Br1 177.87(11) . . ?
C11 Pd1 N1 81.28(14) . . ?
C13 Pd1 Br1 89.10(11) . . ?
C13 Pd1 C11 92.01(15) . . ?
C13 Pd1 N1 171.99(14) . . ?
N1 Pd1 Br1 97.75(9) . . ?
C27 C26 H26 118.7 . . ?
N4 C26 H26 118.7 . . ?
N4 C26 C27 122.7(4) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.4(4) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 125.8(4) . . ?
N4 C30 C29 120.1(4) . . ?
N4 C30 C31 114.1(4) . . ?
C32 C31 C30 122.2(4) . . ?
C32 C31 C36 119.9(4) . . ?
C36 C31 C30 117.9(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.3(4) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 118.7(4) . . ?
C33 C34 C37 121.2(4) . . ?
C35 C34 C37 120.1(4) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 121.9(4) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 Pd2 112.2(3) . . ?
C35 C36 C31 118.2(4) . . ?
C35 C36 Pd2 129.6(3) . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 N6 106.7(3) . . ?
N5 C38 Pd2 125.5(3) . . ?
N6 C38 Pd2 127.8(3) . . ?
C40 C39 H39 102.6 . . ?
C40 C39 N5 111.9(4) . . ?
C41 C39 H39 102.6 . . ?
C41 C39 C40 121.4(4) . . ?
C41 C39 N5 112.6(4) . . ?
N5 C39 H39 102.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 120.8(4) . . ?
C43 C42 N5 132.7(4) . . ?
N5 C42 C47 106.5(3) . . ?
C42 C43 H43 120.9 . . ?
C44 C43 C42 118.2(4) . . ?
C44 C43 H43 120.9 . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(4) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(4) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 121.1 . . ?
C47 C46 C45 117.7(4) . . ?
C47 C46 H46 121.1 . . ?
C46 C47 C42 121.2(4) . . ?
C46 C47 N6 132.5(3) . . ?
N6 C47 C42 106.3(3) . . ?
C49 C48 H48 107.0 . . ?
C49 C48 C50 113.8(3) . . ?
C50 C48 H48 107.0 . . ?
N6 C48 H48 107.0 . . ?
N6 C48 C49 110.6(3) . . ?
N6 C48 C50 111.0(3) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C26 N4 C30 119.3(4) . . ?
C26 N4 Pd2 126.7(3) . . ?
C30 N4 Pd2 113.8(3) . . ?
C38 N5 C39 122.4(4) . . ?
C38 N5 C42 110.4(3) . . ?
C42 N5 C39 127.2(4) . . ?
C38 N6 C47 110.1(3) . . ?
C38 N6 C48 121.9(3) . . ?
C47 N6 C48 128.0(3) . . ?
C36 Pd2 Br2 174.93(10) . . ?
C36 Pd2 N4 81.81(15) . . ?
C38 Pd2 Br2 89.71(11) . . ?
C38 Pd2 C36 91.94(16) . . ?
C38 Pd2 N4 171.28(14) . . ?
N4 Pd2 Br2 97.04(9) . . ?

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
C1 C2 C3 C4 -1.7(7) . . . . ?
C2 C1 N1 C5 0.7(6) . . . . ?
C2 C1 N1 Pd1 175.4(3) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 C6 -177.7(4) . . . . ?
C3 C4 C5 N1 2.7(6) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C4 C5 C6 C11 179.7(4) . . . . ?
C4 C5 N1 C1 -2.8(6) . . . . ?
C4 C5 N1 Pd1 -178.2(3) . . . . ?
C5 C6 C7 C8 -177.2(4) . . . . ?
C5 C6 C11 C10 177.0(3) . . . . ?
C5 C6 C11 Pd1 -1.2(5) . . . . ?
C6 C5 N1 C1 177.6(3) . . . . ?
C6 C5 N1 Pd1 2.2(4) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C7 C6 C11 C10 -4.0(6) . . . . ?
C7 C6 C11 Pd1 177.8(3) . . . . ?
C7 C8 C9 C10 -4.3(7) . . . . ?
C7 C8 C9 C12 173.3(4) . . . . ?
C8 C9 C10 C11 4.2(6) . . . . ?
C9 C10 C11 C6 -0.1(6) . . . . ?
C9 C10 C11 Pd1 177.8(3) . . . . ?
C11 C6 C7 C8 3.8(7) . . . . ?
C12 C9 C10 C11 -173.3(4) . . . . ?
C15 C14 N2 C13 -119.5(4) . . . . ?
C15 C14 N2 C17 64.5(5) . . . . ?
C16 C14 N2 C13 112.4(4) . . . . ?
C16 C14 N2 C17 -63.6(5) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C17 C22 N3 C13 0.5(4) . . . . ?
C17 C22 N3 C23 -176.9(4) . . . . ?
C18 C17 C22 C21 -0.6(6) . . . . ?
C18 C17 C22 N3 -180.0(3) . . . . ?
C18 C17 N2 C13 179.6(4) . . . . ?
C18 C17 N2 C14 -4.0(7) . . . . ?
C18 C19 C20 C21 -0.4(7) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C17 0.2(7) . . . . ?
C20 C21 C22 N3 179.4(4) . . . . ?
C21 C22 N3 C13 -178.7(5) . . . . ?
C21 C22 N3 C23 3.9(7) . . . . ?
C22 C17 C18 C19 0.5(6) . . . . ?
C22 C17 N2 C13 -0.2(4) . . . . ?
C22 C17 N2 C14 176.2(3) . . . . ?
C24 C23 N3 C13 -115.8(4) . . . . ?
C24 C23 N3 C22 61.3(5) . . . . ?
C25 C23 N3 C13 116.9(4) . . . . ?
C25 C23 N3 C22 -66.0(5) . . . . ?
N1 C1 C2 C3 1.6(6) . . . . ?
N1 C5 C6 C7 -179.7(4) . . . . ?
N1 C5 C6 C11 -0.7(5) . . . . ?
N2 C13 N3 C22 -0.6(4) . . . . ?
N2 C13 N3 C23 176.9(3) . . . . ?
N2 C17 C18 C19 -179.2(4) . . . . ?
N2 C17 C22 C21 179.1(4) . . . . ?
N2 C17 C22 N3 -0.2(4) . . . . ?
N3 C13 N2 C14 -176.1(3) . . . . ?
N3 C13 N2 C17 0.5(4) . . . . ?
Pd1 C13 N2 C14 4.5(5) . . . . ?
Pd1 C13 N2 C17 -178.9(3) . . . . ?
Pd1 C13 N3 C22 178.7(3) . . . . ?
Pd1 C13 N3 C23 -3.8(5) . . . . ?
C26 C27 C28 C29 0.5(7) . . . . ?
C27 C26 N4 C30 1.4(6) . . . . ?
C27 C26 N4 Pd2 175.7(3) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 C31 -179.8(4) . . . . ?
C28 C29 C30 N4 -0.4(6) . . . . ?
C29 C30 C31 C32 -3.3(6) . . . . ?
C29 C30 C31 C36 175.8(4) . . . . ?
C29 C30 N4 C26 -0.5(6) . . . . ?
C29 C30 N4 Pd2 -175.4(3) . . . . ?
C30 C31 C32 C33 -179.7(4) . . . . ?
C30 C31 C36 C35 179.0(3) . . . . ?
C30 C31 C36 Pd2 1.2(4) . . . . ?
C31 C30 N4 C26 178.9(3) . . . . ?
C31 C30 N4 Pd2 4.0(4) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C32 C31 C36 C35 -1.8(6) . . . . ?
C32 C31 C36 Pd2 -179.6(3) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C32 C33 C34 C37 179.8(4) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C34 C35 C36 C31 1.4(6) . . . . ?
C34 C35 C36 Pd2 178.7(3) . . . . ?
C36 C31 C32 C33 1.1(6) . . . . ?
C37 C34 C35 C36 179.5(4) . . . . ?
C40 C39 N5 C38 118.6(4) . . . . ?
C40 C39 N5 C42 -58.0(6) . . . . ?
C41 C39 N5 C38 -100.4(5) . . . . ?
C41 C39 N5 C42 83.0(6) . . . . ?
C42 C43 C44 C45 0.3(6) . . . . ?
C42 C47 N6 C38 -1.3(4) . . . . ?
C42 C47 N6 C48 178.9(3) . . . . ?
C43 C42 C47 C46 2.2(6) . . . . ?
C43 C42 C47 N6 179.7(3) . . . . ?
C43 C42 N5 C38 -179.0(4) . . . . ?
C43 C42 N5 C39 -2.1(7) . . . . ?
C43 C44 C45 C46 1.8(6) . . . . ?
C44 C45 C46 C47 -1.8(6) . . . . ?
C45 C46 C47 C42 -0.1(6) . . . . ?
C45 C46 C47 N6 -176.9(4) . . . . ?
C46 C47 N6 C38 175.8(4) . . . . ?
C46 C47 N6 C48 -4.0(7) . . . . ?
C47 C42 C43 C44 -2.2(6) . . . . ?
C47 C42 N5 C38 -1.0(4) . . . . ?
C47 C42 N5 C39 175.9(4) . . . . ?
C49 C48 N6 C38 117.6(4) . . . . ?
C49 C48 N6 C47 -62.7(5) . . . . ?
C50 C48 N6 C38 -115.2(4) . . . . ?
C50 C48 N6 C47 64.6(5) . . . . ?
N4 C26 C27 C28 -1.4(7) . . . . ?
N4 C30 C31 C32 177.3(4) . . . . ?
N4 C30 C31 C36 -3.5(5) . . . . ?
N5 C38 N6 C47 0.7(4) . . . . ?
N5 C38 N6 C48 -179.5(3) . . . . ?
N5 C42 C43 C44 175.6(4) . . . . ?
N5 C42 C47 C46 -176.1(3) . . . . ?
N5 C42 C47 N6 1.4(4) . . . . ?
N6 C38 N5 C39 -176.9(3) . . . . ?
N6 C38 N5 C42 0.2(4) . . . . ?
Pd2 C38 N5 C39 2.0(5) . . . . ?
Pd2 C38 N5 C42 179.1(3) . . . . ?
Pd2 C38 N6 C47 -178.2(3) . . . . ?
Pd2 C38 N6 C48 1.6(5) . . . . ?

_olex2_date_sample_data_collection 2017-07-21
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.488
_oxdiff_exptl_absorpt_empirical_full_min 0.727
####################################################################### 
# 
# 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_20170613-yxc-20
_database_code_depnum_ccdc_archive 'CCDC 1824539'
_audit_update_record             
;
2018-02-19 deposited with the CCDC.
2018-05-16 downloaded from the CCDC.
;
_audit_creation_date             2017-09-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H39 Br2 N5 Pd'
_chemical_formula_sum            'C32 H39 Br2 N5 Pd'
_chemical_formula_weight         759.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pd C H N Br'
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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   32.3500(3)
_cell_length_b                   8.65960(10)
_cell_length_c                   25.0145(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.5210(10)
_cell_angle_gamma                90
_cell_volume                     6985.71(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22369
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.7080
_cell_measurement_theta_min      3.9060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55011
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.22a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41137
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.908
_diffrn_reflns_theta_min         3.545
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  89.00   0.50    1.00    --    0.00  57.00 -30.00  222
  2  ω    -89.00  22.00   0.50    1.00    --    0.00 -57.00 -60.00  222
  3  ω    -89.00  18.00   0.50    1.00    --    0.00 -19.00-150.00  214
  4  ω     32.00 107.00   0.50    6.00    --   94.60 -30.00-120.00  150
  5  ω     37.00  63.00   0.50    6.00    --   94.60 -77.00-180.00   52
  6  ω     47.00  80.00   0.50    6.00    --   94.60 -30.00 150.00   66
  7  ω      5.00 115.00   0.50    6.00    --   94.60 -15.00 -30.00  220
  8  ω     74.00 123.00   0.50    6.00    --   94.60 -77.00-180.00   98
  9  ω     83.00 109.00   0.50    6.00    --   94.60  15.00 -90.00   52
 10  ω    146.00 177.00   0.50    6.00    --   94.60  15.00 -90.00   62
 11  ω     28.00 117.00   0.50    6.00    --   94.60 -61.00-180.00  178
 12  ω     10.00  36.00   0.50    6.00    --   94.60 -30.00 150.00   52
 13  ω      8.00 118.00   0.50    6.00    --   94.60 -15.00-150.00  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0352614000
_diffrn_orient_matrix_UB_12      -0.0393903000
_diffrn_orient_matrix_UB_13      0.0428674000
_diffrn_orient_matrix_UB_21      0.0280047000
_diffrn_orient_matrix_UB_22      -0.0455909000
_diffrn_orient_matrix_UB_23      -0.0444545000
_diffrn_orient_matrix_UB_31      0.0159271000
_diffrn_orient_matrix_UB_32      0.1673860000
_diffrn_orient_matrix_UB_33      -0.0020531000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12112
_reflns_number_total             13750
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.22a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.375
_refine_diff_density_min         -2.293
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         13750
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0981P)²+28.8836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1791
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C34) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq,
Uanis(C48) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C46') \\sim Ueq, Uanis(C47') \\sim Ueq, Uanis(C48') \\sim Ueq,
Uanis(C49') \\sim Ueq, Uanis(C50') \\sim Ueq, Uanis(C51') \\sim Ueq, Uanis(C52)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(N7) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Same fragment restrains
{C2, C3, C4, C5, C6} sigma for 1-2: 0.02, 1-3: 0.04
as
{C34, C35, C36, C37, C38}
4. Others
 Fixed Sof: H45A(0.5) H45B(0.5) H45C(0.5) H45D(0.5) C46(0.5) C47(0.5) H47(0.5)
 C48(0.5) H48(0.5) C49(0.5) H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5)
 C46'(0.5) C47'(0.5) H47'(0.5) C48'(0.5) H48'(0.5) C49'(0.5) H49'(0.5)
 C50'(0.5) H50'(0.5) C51'(0.5) H51'(0.5)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C30(H30), C53(H53), C62(H62)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C13(H13A,H13B), C35(H35A,H35B),
 C36(H36A,H36B), C37(H37A,H37B), C45(H45A,H45B), C45(H45C,H45D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C25(H25), C26(H26), C27(H27), C28(H28), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50),
 C51(H51), C47'(H47'), C48'(H48'), C49'(H49'), C50'(H50'), C51'(H51'), C57(H57),
  C58(H58), C59(H59), C60(H60)
5.d Fitted hexagon refined as free rotating group:
 C39(C40,C41,C42,C43,C44), C46(C47,C48,C49,C50,C51), C46'(C47',C48',C49',C50',
 C51')
5.e Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C38(H38A,H38B,H38C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Br1 Br 0.36853(2) -0.10596(7) 0.55032(2) 0.02646(14) Uani 1 1 d . . . . .
Br2 Br 0.42113(2) 0.19983(8) 0.70543(2) 0.03007(15) Uani 1 1 d . . . . .
C1 C 0.42681(15) 0.1948(6) 0.57866(18) 0.0219(10) Uani 1 1 d . . . . .
C2 C 0.40693(15) 0.3171(7) 0.55209(18) 0.0248(11) Uani 1 1 d D . . . .
C3 C 0.36139(15) 0.3552(8) 0.54653(19) 0.0287(12) Uani 1 1 d D . . . .
H3A H 0.3559 0.4192 0.5149 0.034 Uiso 1 1 calc R . . . .
H3B H 0.3460 0.2599 0.5405 0.034 Uiso 1 1 calc R . . . .
C4 C 0.34523(15) 0.4363(7) 0.5932(2) 0.0250(11) Uani 1 1 d D . . . .
H4A H 0.3562 0.5406 0.5953 0.030 Uiso 1 1 calc R . . . .
H4B H 0.3546 0.3829 0.6260 0.030 Uiso 1 1 calc R . . . .
C5 C 0.29718(16) 0.4423(8) 0.5880(2) 0.0314(12) Uani 1 1 d D . . . .
H5A H 0.2880 0.4869 0.5535 0.038 Uiso 1 1 calc R . . . .
H5B H 0.2865 0.3377 0.5887 0.038 Uiso 1 1 calc R . . . .
C6 C 0.2791(2) 0.5334(9) 0.6311(2) 0.0443(16) Uani 1 1 d D . . . .
H6A H 0.2494 0.5301 0.6259 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.2883 0.6386 0.6295 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.2880 0.4902 0.6654 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.50313(16) 0.1213(6) 0.58290(19) 0.0235(10) Uani 1 1 d . . . . .
C8 C 0.50882(17) 0.0636(7) 0.63468(19) 0.0293(12) Uani 1 1 d . . . . .
H8 H 0.4892 0.0821 0.6592 0.035 Uiso 1 1 calc R . . . .
C9 C 0.54379(18) -0.0211(8) 0.6493(2) 0.0333(13) Uani 1 1 d . . . . .
H9 H 0.5482 -0.0578 0.6842 0.040 Uiso 1 1 calc R . . . .
C10 C 0.57271(18) -0.0530(8) 0.6125(2) 0.0334(13) Uani 1 1 d . . . . .
H10 H 0.5961 -0.1119 0.6226 0.040 Uiso 1 1 calc R . . . .
C11 C 0.56639(17) 0.0036(7) 0.5612(2) 0.0297(12) Uani 1 1 d . . . . .
H11 H 0.5859 -0.0154 0.5367 0.036 Uiso 1 1 calc R . . . .
C12 C 0.53105(17) 0.0891(7) 0.5457(2) 0.0267(11) Uani 1 1 d . . . . .
H12 H 0.5264 0.1240 0.5105 0.032 Uiso 1 1 calc R . . . .
C13 C 0.43287(16) 0.5470(6) 0.50032(19) 0.0232(10) Uani 1 1 d . . . . .
H13A H 0.4595 0.5992 0.5045 0.028 Uiso 1 1 calc R . . . .
H13B H 0.4129 0.6112 0.5169 0.028 Uiso 1 1 calc R . . . .
C14 C 0.41979(15) 0.5336(6) 0.44102(18) 0.0218(10) Uani 1 1 d . . . . .
C15 C 0.44042(17) 0.4376(7) 0.4085(2) 0.0296(12) Uani 1 1 d . . . . .
H15 H 0.4616 0.3744 0.4231 0.036 Uiso 1 1 calc R . . . .
C16 C 0.42936(18) 0.4353(7) 0.3534(2) 0.0308(12) Uani 1 1 d . . . . .
H16 H 0.4433 0.3704 0.3313 0.037 Uiso 1 1 calc R . . . .
C17 C 0.39802(18) 0.5280(7) 0.3316(2) 0.0295(12) Uani 1 1 d . . . . .
H17 H 0.3907 0.5255 0.2949 0.035 Uiso 1 1 calc R . . . .
C18 C 0.37736(18) 0.6248(7) 0.3641(2) 0.0312(12) Uani 1 1 d . . . . .
H18 H 0.3561 0.6873 0.3493 0.037 Uiso 1 1 calc R . . . .
C19 C 0.38825(17) 0.6295(7) 0.4191(2) 0.0293(12) Uani 1 1 d . . . . .
H19 H 0.3746 0.6960 0.4410 0.035 Uiso 1 1 calc R . . . .
C20 C 0.37378(15) -0.1131(6) 0.67603(17) 0.0198(10) Uani 1 1 d . . . . .
C21 C 0.4312(2) -0.3100(11) 0.6954(3) 0.055(2) Uani 1 1 d . . . . .
H21 H 0.4280 -0.4162 0.7080 0.066 Uiso 1 1 calc R . . . .
C22 C 0.46089(17) -0.2411(8) 0.7380(2) 0.0333(13) Uani 1 1 d . . . . .
H22A H 0.4873 -0.2919 0.7378 0.050 Uiso 1 1 calc GR . . . .
H22B H 0.4502 -0.2543 0.7725 0.050 Uiso 1 1 calc GR . . . .
H22C H 0.4642 -0.1330 0.7311 0.050 Uiso 1 1 calc GR . . . .
C23 C 0.44460(19) -0.3309(13) 0.6430(3) 0.063(3) Uani 1 1 d . . . . .
H23A H 0.4514 -0.2324 0.6284 0.095 Uiso 1 1 calc GR . . . .
H23B H 0.4228 -0.3779 0.6203 0.095 Uiso 1 1 calc GR . . . .
H23C H 0.4686 -0.3964 0.6449 0.095 Uiso 1 1 calc GR . . . .
C24 C 0.36023(18) -0.3094(7) 0.73027(19) 0.0272(11) Uani 1 1 d . . . . .
C25 C 0.3597(2) -0.4434(7) 0.7612(2) 0.0371(14) Uani 1 1 d . . . . .
H25 H 0.3818 -0.5124 0.7631 0.045 Uiso 1 1 calc R . . . .
C26 C 0.3246(2) -0.4698(8) 0.7892(2) 0.0424(17) Uani 1 1 d . . . . .
H26 H 0.3233 -0.5588 0.8098 0.051 Uiso 1 1 calc R . . . .
C27 C 0.2919(2) -0.3677(8) 0.7870(2) 0.0381(15) Uani 1 1 d . . . . .
H27 H 0.2693 -0.3878 0.8069 0.046 Uiso 1 1 calc R . . . .
C28 C 0.29182(19) -0.2381(8) 0.7564(2) 0.0323(13) Uani 1 1 d . . . . .
H28 H 0.2694 -0.1706 0.7546 0.039 Uiso 1 1 calc R . . . .
C29 C 0.32637(16) -0.2083(6) 0.72740(18) 0.0236(10) Uani 1 1 d . . . . .
C30 C 0.30997(17) 0.0449(7) 0.6776(2) 0.0280(11) Uani 1 1 d . . . . .
H30 H 0.3252 0.1069 0.6529 0.034 Uiso 1 1 calc R . . . .
C31 C 0.26985(18) -0.0038(8) 0.6474(3) 0.0389(14) Uani 1 1 d . . . . .
H31A H 0.2534 -0.0608 0.6709 0.058 Uiso 1 1 calc GR . . . .
H31B H 0.2758 -0.0676 0.6176 0.058 Uiso 1 1 calc GR . . . .
H31C H 0.2548 0.0862 0.6346 0.058 Uiso 1 1 calc GR . . . .
C32 C 0.3039(2) 0.1448(9) 0.7259(3) 0.0431(15) Uani 1 1 d . . . . .
H32A H 0.2881 0.2346 0.7148 0.065 Uiso 1 1 calc GR . . . .
H32B H 0.3304 0.1759 0.7423 0.065 Uiso 1 1 calc GR . . . .
H32C H 0.2893 0.0872 0.7513 0.065 Uiso 1 1 calc GR . . . .
N1 N 0.46735(13) 0.2151(6) 0.56772(15) 0.0233(9) Uani 1 1 d . . . . .
N2 N 0.47380(13) 0.3392(6) 0.53793(15) 0.0235(9) Uani 1 1 d . . . . .
N3 N 0.43644(12) 0.4001(6) 0.52913(15) 0.0224(9) Uani 1 1 d . . . . .
N4 N 0.38899(14) -0.2447(6) 0.69774(16) 0.0265(10) Uani 1 1 d . . . . .
N5 N 0.33614(12) -0.0899(5) 0.69328(15) 0.0210(8) Uani 1 1 d . . . . .
Pd1 Pd 0.40106(2) 0.03698(5) 0.62693(2) 0.02293(12) Uani 1 1 d . . . . .
Br3 Br 0.18641(2) 0.85891(10) 0.79880(3) 0.04635(19) Uani 1 1 d . . . . .
Br4 Br 0.12438(2) 0.58518(10) 0.94315(4) 0.0539(2) Uani 1 1 d . . . . .
C33 C 0.11035(19) 0.8890(9) 0.8711(3) 0.0442(16) Uani 1 1 d . . . . .
C34 C 0.1082(2) 1.0240(9) 0.8986(3) 0.0493(17) Uani 1 1 d D U . . .
C35 C 0.1445(5) 1.1089(17) 0.9293(6) 0.121(5) Uani 1 1 d D U . . .
H35A H 0.1689 1.1033 0.9092 0.145 Uiso 1 1 calc R . . . .
H35B H 0.1374 1.2168 0.9334 0.145 Uiso 1 1 calc R . . . .
C36 C 0.1530(5) 1.041(2) 0.9803(6) 0.137(6) Uani 1 1 d D U . . .
H36A H 0.1533 0.9288 0.9777 0.165 Uiso 1 1 calc R . . . .
H36B H 0.1326 1.0713 1.0047 0.165 Uiso 1 1 calc R . . . .
C37 C 0.1998(3) 1.1096(14) 0.9999(5) 0.091(3) Uani 1 1 d D U . . .
H37A H 0.2161 1.0336 1.0208 0.109 Uiso 1 1 calc R . . . .
H37B H 0.2147 1.1395 0.9694 0.109 Uiso 1 1 calc R . . . .
C38 C 0.1913(4) 1.2408(15) 1.0319(6) 0.120(5) Uani 1 1 d D U . . .
H38A H 0.1866 1.3295 1.0092 0.180 Uiso 1 1 calc GR . . . .
H38B H 0.2146 1.2600 1.0573 0.180 Uiso 1 1 calc GR . . . .
H38C H 0.1671 1.2211 1.0507 0.180 Uiso 1 1 calc GR . . . .
C39 C 0.0540(3) 0.7512(12) 0.8177(4) 0.119(5) Uani 1 1 d . U . . .
C40 C 0.0731(3) 0.7032(13) 0.7726(5) 0.122(5) Uani 1 1 d G U . . .
H40 H 0.0964 0.7549 0.7624 0.146 Uiso 1 1 calc R . . . .
C41 C 0.0572(4) 0.5780(14) 0.7429(4) 0.124(5) Uani 1 1 d G U . . .
H41 H 0.0699 0.5458 0.7127 0.149 Uiso 1 1 calc R . . . .
C42 C 0.0224(4) 0.5007(12) 0.7582(5) 0.160(7) Uani 1 1 d G U . . .
H42 H 0.0118 0.4169 0.7383 0.191 Uiso 1 1 calc R . . . .
C43 C 0.0034(4) 0.5488(15) 0.8033(6) 0.174(8) Uani 1 1 d G U . . .
H43 H -0.0199 0.4971 0.8136 0.208 Uiso 1 1 calc R . . . .
C44 C 0.0192(4) 0.6740(16) 0.8331(4) 0.156(7) Uani 1 1 d G U . . .
H44 H 0.0065 0.7061 0.8632 0.187 Uiso 1 1 calc R . . . .
C45 C 0.0559(3) 1.2455(10) 0.8965(4) 0.062(2) Uani 1 1 d . U . . .
H45A H 0.0382 1.2821 0.8660 0.075 Uiso 0.5 1 calc R . P A 1
H45B H 0.0787 1.3178 0.9023 0.075 Uiso 0.5 1 calc R . P A 1
H45C H 0.0774 1.3059 0.9159 0.075 Uiso 0.5 1 calc R . P B 2
H45D H 0.0471 1.3004 0.8638 0.075 Uiso 0.5 1 calc R . P B 2
C46 C 0.0299(4) 1.2478(19) 0.9479(7) 0.062(6) Uani 0.5 1 d . U P C 1
C47 C -0.0121(4) 1.2146(18) 0.9384(5) 0.075(5) Uani 0.5 1 d G U P C 1
H47 H -0.0229 1.1880 0.9041 0.090 Uiso 0.5 1 calc R . P C 1
C48 C -0.0379(4) 1.221(2) 0.9802(7) 0.086(7) Uani 0.5 1 d G U P C 1
H48 H -0.0660 1.1991 0.9739 0.104 Uiso 0.5 1 calc R . P C 1
C49 C -0.0218(6) 1.261(3) 1.0315(6) 0.128(11) Uani 0.5 1 d G U P C 1
H49 H -0.0390 1.2656 1.0595 0.153 Uiso 0.5 1 calc R . P C 1
C50 C 0.0202(7) 1.294(3) 1.0410(6) 0.163(15) Uani 0.5 1 d G U P C 1
H50 H 0.0310 1.3210 1.0753 0.196 Uiso 0.5 1 calc R . P C 1
C51 C 0.0460(4) 1.288(2) 0.9992(8) 0.123(10) Uani 0.5 1 d G U P C 1
H51 H 0.0741 1.3099 1.0056 0.148 Uiso 0.5 1 calc R . P C 1
C46' C 0.0212(4) 1.230(2) 0.9289(6) 0.053(4) Uani 0.5 1 d . U P C 2
C47' C -0.0025(6) 1.0964(18) 0.9307(7) 0.119(9) Uani 0.5 1 d G U P C 2
H47' H 0.0015 1.0157 0.9071 0.142 Uiso 0.5 1 calc R . P C 2
C48' C -0.0322(6) 1.0834(19) 0.9678(8) 0.124(10) Uani 0.5 1 d G U P C 2
H48' H -0.0480 0.9941 0.9690 0.149 Uiso 0.5 1 calc R . P C 2
C49' C -0.0381(5) 1.204(2) 1.0030(6) 0.075(6) Uani 0.5 1 d G U P C 2
H49' H -0.0580 1.1954 1.0278 0.090 Uiso 0.5 1 calc R . P C 2
C50' C -0.0145(6) 1.338(2) 1.0012(7) 0.148(13) Uani 0.5 1 d G U P C 2
H50' H -0.0185 1.4184 1.0247 0.178 Uiso 0.5 1 calc R . P C 2
C51' C 0.0152(5) 1.3506(17) 0.9641(8) 0.112(9) Uani 0.5 1 d G U P C 2
H51' H 0.0310 1.4400 0.9629 0.134 Uiso 0.5 1 calc R . P C 2
C52 C 0.20025(17) 0.5663(8) 0.8747(2) 0.0334(13) Uani 1 1 d . U . . .
C53 C 0.1731(2) 0.4082(13) 0.7970(3) 0.067(3) Uani 1 1 d . . . . .
H53 H 0.1571 0.5040 0.7931 0.081 Uiso 1 1 calc R . . . .
C54 C 0.1953(2) 0.4011(11) 0.7462(3) 0.0535(19) Uani 1 1 d . . . . .
H54A H 0.2159 0.3213 0.7494 0.080 Uiso 1 1 calc GR . . . .
H54B H 0.2083 0.4986 0.7405 0.080 Uiso 1 1 calc GR . . . .
H54C H 0.1756 0.3788 0.7164 0.080 Uiso 1 1 calc GR . . . .
C55 C 0.1423(3) 0.2930(18) 0.8049(4) 0.099(5) Uani 1 1 d . . . . .
H55A H 0.1236 0.2855 0.7732 0.149 Uiso 1 1 calc GR . . . .
H55B H 0.1270 0.3214 0.8348 0.149 Uiso 1 1 calc GR . . . .
H55C H 0.1555 0.1951 0.8119 0.149 Uiso 1 1 calc GR . . . .
C56 C 0.23780(19) 0.3540(8) 0.8624(2) 0.0360(13) Uani 1 1 d . . . . .
C57 C 0.2527(2) 0.2121(8) 0.8456(3) 0.0477(18) Uani 1 1 d . . . . .
H57 H 0.2380 0.1546 0.8190 0.057 Uiso 1 1 calc R . . . .
C58 C 0.2892(3) 0.1611(9) 0.8693(3) 0.056(2) Uani 1 1 d . . . . .
H58 H 0.3001 0.0678 0.8585 0.067 Uiso 1 1 calc R . . . .
C59 C 0.3110(3) 0.2465(10) 0.9100(3) 0.057(2) Uani 1 1 d . . . . .
H59 H 0.3362 0.2091 0.9251 0.069 Uiso 1 1 calc R . . . .
C60 C 0.2958(2) 0.3875(9) 0.9288(2) 0.0457(17) Uani 1 1 d . . . . .
H60 H 0.3100 0.4435 0.9561 0.055 Uiso 1 1 calc R . . . .
C61 C 0.25810(18) 0.4378(7) 0.9040(2) 0.0335(13) Uani 1 1 d . . . . .
C62 C 0.24230(19) 0.6960(8) 0.9485(2) 0.0339(13) Uani 1 1 d . . . . .
H62 H 0.2194 0.7697 0.9425 0.041 Uiso 1 1 calc R . . . .
C63 C 0.2817(2) 0.7799(9) 0.9363(3) 0.0460(16) Uani 1 1 d . . . . .
H63A H 0.2856 0.8683 0.9592 0.069 Uiso 1 1 calc GR . . . .
H63B H 0.2794 0.8128 0.8995 0.069 Uiso 1 1 calc GR . . . .
H63C H 0.3049 0.7116 0.9423 0.069 Uiso 1 1 calc GR . . . .
C64 C 0.2425(2) 0.6416(10) 1.0068(2) 0.0462(17) Uani 1 1 d . . . . .
H64A H 0.2651 0.5711 1.0145 0.069 Uiso 1 1 calc GR . . . .
H64B H 0.2168 0.5906 1.0120 0.069 Uiso 1 1 calc GR . . . .
H64C H 0.2458 0.7290 1.0303 0.069 Uiso 1 1 calc GR . . . .
N6 N 0.0742(2) 0.8906(10) 0.8416(3) 0.076(2) Uani 1 1 d . U . . .
N7 N 0.0508(3) 1.0124(12) 0.8482(4) 0.095(3) Uani 1 1 d . U . . .
N8 N 0.07263(17) 1.0959(8) 0.8830(3) 0.0505(15) Uani 1 1 d . . . . .
N9 N 0.20247(15) 0.4381(7) 0.8446(2) 0.0369(12) Uani 1 1 d . . . . .
N10 N 0.23396(14) 0.5681(6) 0.91064(17) 0.0276(10) Uani 1 1 d . . . . .
Pd2 Pd 0.15499(2) 0.72534(6) 0.87151(2) 0.03512(13) Uani 1 1 d . . . . .


_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
Br1 Pd1 2.4483(6) . ?
Br2 Pd1 2.4627(6) . ?
C1 C2 1.382(8) . ?
C1 N1 1.372(6) . ?
C1 Pd1 2.044(5) . ?
C2 C3 1.505(7) . ?
C2 N3 1.358(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.492(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.550(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.490(8) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.387(7) . ?
C7 C12 1.376(7) . ?
C7 N1 1.440(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(8) . ?
C10 H10 0.9300 . ?
C10 C11 1.374(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(8) . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(6) . ?
C13 N3 1.462(7) . ?
C14 C15 1.372(7) . ?
C14 C19 1.393(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.397(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.372(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.394(7) . ?
C19 H19 0.9300 . ?
C20 N4 1.339(7) . ?
C20 N5 1.339(6) . ?
C20 Pd1 2.037(5) . ?
C21 H21 0.9800 . ?
C21 C22 1.502(9) . ?
C21 C23 1.425(9) . ?
C21 N4 1.483(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.395(8) . ?
C24 C29 1.400(8) . ?
C24 N4 1.400(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.399(10) . ?
C26 H26 0.9300 . ?
C26 C27 1.377(11) . ?
C27 H27 0.9300 . ?
C27 C28 1.359(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.403(7) . ?
C29 N5 1.387(7) . ?
C30 H30 0.9800 . ?
C30 C31 1.509(8) . ?
C30 C32 1.512(8) . ?
C30 N5 1.476(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
N1 N2 1.333(6) . ?
N2 N3 1.321(6) . ?
Br3 Pd2 2.4434(8) . ?
Br4 Pd2 2.4382(9) . ?
C33 C34 1.360(10) . ?
C33 N6 1.333(8) . ?
C33 Pd2 2.023(7) . ?
C34 C35 1.537(13) . ?
C34 N8 1.340(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.413(15) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.667(15) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.429(13) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 N6 1.475(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C45 C46 1.591(15) . ?
C45 C46' 1.441(14) . ?
C45 N8 1.454(10) . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 H51 0.9300 . ?
C46' C47' 1.3900 . ?
C46' C51' 1.3900 . ?
C47' H47' 0.9300 . ?
C47' C48' 1.3900 . ?
C48' H48' 0.9300 . ?
C48' C49' 1.3900 . ?
C49' H49' 0.9300 . ?
C49' C50' 1.3900 . ?
C50' H50' 0.9300 . ?
C50' C51' 1.3900 . ?
C51' H51' 0.9300 . ?
C52 N9 1.348(8) . ?
C52 N10 1.357(7) . ?
C52 Pd2 2.007(6) . ?
C53 H53 0.9800 . ?
C53 C54 1.509(10) . ?
C53 C55 1.435(13) . ?
C53 N9 1.484(9) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C57 1.396(9) . ?
C56 C61 1.391(9) . ?
C56 N9 1.398(8) . ?
C57 H57 0.9300 . ?
C57 C58 1.355(12) . ?
C58 H58 0.9300 . ?
C58 C59 1.403(13) . ?
C59 H59 0.9300 . ?
C59 C60 1.411(11) . ?
C60 H60 0.9300 . ?
C60 C61 1.393(9) . ?
C61 N10 1.390(8) . ?
C62 H62 0.9800 . ?
C62 C63 1.518(9) . ?
C62 C64 1.530(8) . ?
C62 N10 1.469(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
N6 N7 1.315(11) . ?
N7 N8 1.297(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
C2 C1 Pd1 126.9(4) . . ?
N1 C1 C2 102.8(4) . . ?
N1 C1 Pd1 130.1(4) . . ?
C1 C2 C3 128.8(5) . . ?
N3 C2 C1 107.0(4) . . ?
N3 C2 C3 124.1(5) . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 115.6(4) . . ?
C4 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C3 C4 C5 111.2(4) . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 C4 113.9(5) . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N1 119.6(4) . . ?
C12 C7 C8 120.9(5) . . ?
C12 C7 N1 119.5(4) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(5) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(5) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.1(5) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N3 C13 H13A 108.5 . . ?
N3 C13 H13B 108.5 . . ?
N3 C13 C14 114.9(4) . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 C19 120.2(5) . . ?
C19 C14 C13 118.6(5) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(5) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 119.4(5) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
N4 C20 Pd1 128.7(4) . . ?
N5 C20 N4 108.2(4) . . ?
N5 C20 Pd1 123.1(4) . . ?
C22 C21 H21 102.9 . . ?
C23 C21 H21 102.9 . . ?
C23 C21 C22 118.7(6) . . ?
C23 C21 N4 115.6(5) . . ?
N4 C21 H21 102.9 . . ?
N4 C21 C22 111.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 120.3(5) . . ?
C25 C24 N4 133.9(6) . . ?
C29 C24 N4 105.8(5) . . ?
C24 C25 H25 121.3 . . ?
C24 C25 C26 117.3(6) . . ?
C26 C25 H25 121.3 . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(6) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.3(6) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.7 . . ?
C27 C28 C29 118.5(6) . . ?
C29 C28 H28 120.7 . . ?
C24 C29 C28 120.7(5) . . ?
N5 C29 C24 106.2(4) . . ?
N5 C29 C28 133.1(5) . . ?
C31 C30 H30 107.1 . . ?
C31 C30 C32 113.5(5) . . ?
C32 C30 H30 107.1 . . ?
N5 C30 H30 107.1 . . ?
N5 C30 C31 111.4(5) . . ?
N5 C30 C32 110.4(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C7 129.5(5) . . ?
N2 N1 C1 114.1(4) . . ?
N2 N1 C7 116.4(4) . . ?
N3 N2 N1 103.5(4) . . ?
C2 N3 C13 129.6(4) . . ?
N2 N3 C2 112.5(4) . . ?
N2 N3 C13 117.7(4) . . ?
C20 N4 C21 128.2(6) . . ?
C20 N4 C24 109.7(4) . . ?
C24 N4 C21 121.7(6) . . ?
C20 N5 C29 110.1(4) . . ?
C20 N5 C30 123.4(4) . . ?
C29 N5 C30 126.5(4) . . ?
Br1 Pd1 Br2 169.62(2) . . ?
C1 Pd1 Br1 92.62(13) . . ?
C1 Pd1 Br2 89.65(13) . . ?
C20 Pd1 Br1 88.24(13) . . ?
C20 Pd1 Br2 89.10(14) . . ?
C20 Pd1 C1 177.6(2) . . ?
C34 C33 Pd2 131.6(5) . . ?
N6 C33 C34 101.2(7) . . ?
N6 C33 Pd2 127.2(6) . . ?
C33 C34 C35 126.6(8) . . ?
N8 C34 C33 109.2(6) . . ?
N8 C34 C35 121.8(8) . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 C34 109.7(12) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C35 C36 H36A 111.2 . . ?
C35 C36 H36B 111.2 . . ?
C35 C36 C37 102.9(11) . . ?
H36A C36 H36B 109.1 . . ?
C37 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C36 C37 H37A 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
C38 C37 C36 103.9(10) . . ?
C38 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 N6 111.3(9) . . ?
C44 C39 N6 128.6(9) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
H45A C45 H45B 107.5 . . ?
H45C C45 H45D 108.0 . . ?
C46 C45 H45A 108.4 . . ?
C46 C45 H45B 108.4 . . ?
C46' C45 H45C 109.3 . . ?
C46' C45 H45D 109.3 . . ?
C46' C45 N8 111.6(9) . . ?
N8 C45 H45A 108.4 . . ?
N8 C45 H45B 108.4 . . ?
N8 C45 H45C 109.3 . . ?
N8 C45 H45D 109.3 . . ?
N8 C45 C46 115.4(9) . . ?
C47 C46 C45 115.5(11) . . ?
C47 C46 C51 120.0 . . ?
C51 C46 C45 124.4(11) . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 H51 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C47' C46' C45 123.5(12) . . ?
C47' C46' C51' 120.0 . . ?
C51' C46' C45 116.1(12) . . ?
C46' C47' H47' 120.0 . . ?
C48' C47' C46' 120.0 . . ?
C48' C47' H47' 120.0 . . ?
C47' C48' H48' 120.0 . . ?
C49' C48' C47' 120.0 . . ?
C49' C48' H48' 120.0 . . ?
C48' C49' H49' 120.0 . . ?
C50' C49' C48' 120.0 . . ?
C50' C49' H49' 120.0 . . ?
C49' C50' H50' 120.0 . . ?
C51' C50' C49' 120.0 . . ?
C51' C50' H50' 120.0 . . ?
C46' C51' H51' 120.0 . . ?
C50' C51' C46' 120.0 . . ?
C50' C51' H51' 120.0 . . ?
N9 C52 N10 107.7(5) . . ?
N9 C52 Pd2 127.9(4) . . ?
N10 C52 Pd2 124.4(4) . . ?
C54 C53 H53 103.5 . . ?
C55 C53 H53 103.5 . . ?
C55 C53 C54 117.9(8) . . ?
C55 C53 N9 114.8(8) . . ?
N9 C53 H53 103.5 . . ?
N9 C53 C54 111.4(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N9 130.9(7) . . ?
C61 C56 C57 122.1(7) . . ?
C61 C56 N9 107.0(5) . . ?
C56 C57 H57 121.2 . . ?
C58 C57 C56 117.6(8) . . ?
C58 C57 H57 121.2 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.2(7) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.0 . . ?
C58 C59 C60 122.0(7) . . ?
C60 C59 H59 119.0 . . ?
C59 C60 H60 122.0 . . ?
C61 C60 C59 116.0(7) . . ?
C61 C60 H60 122.0 . . ?
C56 C61 C60 121.0(6) . . ?
N10 C61 C56 106.1(5) . . ?
N10 C61 C60 132.9(7) . . ?
C63 C62 H62 107.1 . . ?
C63 C62 C64 113.5(5) . . ?
C64 C62 H62 107.1 . . ?
N10 C62 H62 107.1 . . ?
N10 C62 C63 110.1(5) . . ?
N10 C62 C64 111.6(5) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C33 N6 C39 123.8(8) . . ?
N7 N6 C33 115.2(7) . . ?
N7 N6 C39 117.8(8) . . ?
N8 N7 N6 104.1(7) . . ?
C34 N8 C45 132.4(7) . . ?
N7 N8 C34 110.2(7) . . ?
N7 N8 C45 117.4(7) . . ?
C52 N9 C53 122.2(6) . . ?
C52 N9 C56 109.2(5) . . ?
C56 N9 C53 128.3(6) . . ?
C52 N10 C61 109.9(5) . . ?
C52 N10 C62 122.2(5) . . ?
C61 N10 C62 127.8(5) . . ?
Br4 Pd2 Br3 178.38(3) . . ?
C33 Pd2 Br3 90.2(2) . . ?
C33 Pd2 Br4 91.2(2) . . ?
C52 Pd2 Br3 90.57(17) . . ?
C52 Pd2 Br4 88.05(17) . . ?
C52 Pd2 C33 177.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.138
_oxdiff_exptl_absorpt_empirical_full_min 0.354
#===END
