# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_20140109a
_database_code_depnum_ccdc_archive 'CCDC 1426023'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_audit_creation_date             2015-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H17 Br2 N3 O Pd'
_chemical_formula_sum            'C17 H17 Br2 N3 O Pd'
_chemical_formula_weight         545.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1O1N1Pd1Cl1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.7083(3)
_cell_length_b                   12.8910(6)
_cell_length_c                   12.3640(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.415(5)
_cell_angle_gamma                90.00
_cell_volume                     909.01(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1890
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      72.1520
_cell_measurement_theta_min      7.7280
_exptl_absorpt_coefficient_mu    13.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.993
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       crystal
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3616
_diffrn_reflns_theta_full        67.07
_diffrn_reflns_theta_max         67.07
_diffrn_reflns_theta_min         3.58
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -7.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -59.00  -32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  178.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  3 omega  -65.00  -37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -37.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
  4 omega   50.00  128.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   37.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
  5 omega  -14.00   84.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000  -77.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega   29.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000   30.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   66.00   95.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000 -125.0000 -180.0000 29

#__ type_ start__ end____ width___ exp.time_
  8 omega   67.00  108.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   75.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00  134.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
 11 omega   83.00  165.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  150.0000 82

#__ type_ start__ end____ width___ exp.time_
 12 omega   74.00  102.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 13 omega   43.00   87.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 44

#__ type_ start__ end____ width___ exp.time_
 14 omega   42.00   70.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 28

#__ type_ start__ end____ width___ exp.time_
 15 omega   44.00  104.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -94.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
 16 omega   51.00   77.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   49.00   97.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
 18 omega  -45.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   18.0000  107.0000 118

#__ type_ start__ end____ width___ exp.time_
 19 omega   26.00  103.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000 -150.0000 77
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0406969000
_diffrn_orient_matrix_UB_12      0.0281407000
_diffrn_orient_matrix_UB_13      0.1188308000
_diffrn_orient_matrix_UB_21      -0.2649461000
_diffrn_orient_matrix_UB_22      0.0103576000
_diffrn_orient_matrix_UB_23      -0.0269307000
_diffrn_orient_matrix_UB_31      -0.0336049000
_diffrn_orient_matrix_UB_32      -0.1156738000
_diffrn_orient_matrix_UB_33      0.0265554000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2194
_reflns_number_total             2353
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(18)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.041
_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)+(0.1030P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1518
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd1 Pd 0.04729(13) 0.43478(6) 0.52566(6) 0.0479(2) Uani 1 d . . .
Br1 Br -0.2695(3) 0.52418(14) 0.61923(15) 0.0779(5) Uani 1 d . . .
Br2 Br -0.0150(2) 0.55360(10) 0.37622(11) 0.0608(4) Uani 1 d . . .
O1 O 0.0580(18) 0.2205(9) 0.2378(10) 0.075(3) Uani 1 d . . .
H1 H 0.1037 0.1777 0.2830 0.112 Uiso 1 calc . . GR
N1 N 0.1502(19) 0.3462(8) 0.6581(8) 0.050(2) Uani 1 d . . .
N2 N 0.4249(17) 0.2948(8) 0.5388(8) 0.049(2) Uani 1 d . . .
N3 N 0.4098(18) 0.3332(8) 0.3682(8) 0.050(2) Uani 1 d . . .
C1 C 0.304(2) 0.3503(9) 0.4663(11) 0.054(3) Uani 1 d . . .
C2 C 0.607(2) 0.2444(12) 0.4962(11) 0.055(3) Uani 1 d . . .
H2 H 0.7152 0.2022 0.5331 0.066 Uiso 1 calc . . R
C3 C 0.600(2) 0.2674(11) 0.3885(12) 0.057(3) Uani 1 d . . .
H3 H 0.7036 0.2436 0.3380 0.069 Uiso 1 calc . . R
C4 C 0.341(2) 0.2918(10) 0.6463(10) 0.054(3) Uani 1 d . . .
C5 C 0.454(3) 0.2328(11) 0.7277(11) 0.061(3) Uani 1 d . . .
H5 H 0.5901 0.1960 0.7158 0.073 Uiso 1 calc . . R
C6 C 0.351(4) 0.2321(14) 0.8271(12) 0.078(4) Uani 1 d . . .
H6 H 0.4185 0.1950 0.8848 0.094 Uiso 1 calc . . R
C7 C 0.152(4) 0.2856(15) 0.8394(13) 0.083(5) Uani 1 d . . .
H7 H 0.0820 0.2847 0.9059 0.100 Uiso 1 calc . . R
C8 C 0.053(3) 0.3407(13) 0.7570(12) 0.070(4) Uani 1 d . . .
H8 H -0.0864 0.3761 0.7678 0.084 Uiso 1 calc . . R
C9 C 0.3263(18) 0.3650(9) 0.2607(9) 0.045(2) Uani 1 d . . .
H9 H 0.1893 0.4098 0.2680 0.054 Uiso 1 calc . . R
C10 C 0.250(2) 0.2695(11) 0.1944(10) 0.057(3) Uani 1 d . . .
H10A H 0.2107 0.2904 0.1205 0.068 Uiso 1 calc . . R
H10B H 0.3802 0.2210 0.1928 0.068 Uiso 1 calc . . R
C11 C 0.517(2) 0.4273(18) 0.2088(12) 0.074(4) Uani 1 d . . .
H11A H 0.6528 0.3833 0.2016 0.089 Uiso 1 calc . . R
H11B H 0.5620 0.4842 0.2566 0.089 Uiso 1 calc . . R
C12 C 0.445(2) 0.4715(12) 0.0980(12) 0.062(3) Uani 1 d . . .
C13 C 0.584(3) 0.4662(17) 0.0119(16) 0.085(5) Uani 1 d . . .
H13 H 0.7296 0.4340 0.0211 0.102 Uiso 1 calc . . R
C14 C 0.524(3) 0.5040(17) -0.0838(15) 0.087(5) Uani 1 d . . .
H14 H 0.6235 0.4948 -0.1407 0.104 Uiso 1 calc . . R
C15 C 0.319(3) 0.5566(16) -0.1014(13) 0.080(5) Uani 1 d . . .
H15 H 0.2780 0.5831 -0.1696 0.096 Uiso 1 calc . . R
C16 C 0.177(3) 0.5694(13) -0.0193(14) 0.074(4) Uani 1 d . . .
H16 H 0.0393 0.6071 -0.0297 0.089 Uiso 1 calc . . R
C17 C 0.233(3) 0.5277(14) 0.0800(12) 0.071(4) Uani 1 d . . .
H17 H 0.1320 0.5361 0.1362 0.085 Uiso 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 2.4726(18) . ?
Pd1 Br2 2.4148(15) . ?
Pd1 N1 2.061(10) . ?
Pd1 C1 1.990(14) . ?
O1 H1 0.8200 . ?
O1 C10 1.394(17) . ?
N1 C4 1.307(19) . ?
N1 C8 1.367(17) . ?
N2 C1 1.319(16) . ?
N2 C2 1.350(17) . ?
N2 C4 1.432(17) . ?
N3 C1 1.396(18) . ?
N3 C3 1.393(17) . ?
N3 C9 1.452(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.34(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.35(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9800 . ?
C9 C10 1.531(16) . ?
C9 C11 1.515(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.52(2) . ?
C12 C13 1.36(2) . ?
C12 C17 1.42(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.31(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.36(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.33(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.37(2) . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Pd1 Br1 88.59(6) . . ?
N1 Pd1 Br1 94.4(3) . . ?
N1 Pd1 Br2 170.7(3) . . ?
C1 Pd1 Br1 172.7(4) . . ?
C1 Pd1 Br2 98.7(4) . . ?
C1 Pd1 N1 78.5(5) . . ?
C10 O1 H1 109.5 . . ?
C4 N1 Pd1 114.8(9) . . ?
C4 N1 C8 116.4(12) . . ?
C8 N1 Pd1 128.8(10) . . ?
C1 N2 C2 112.6(11) . . ?
C1 N2 C4 117.3(11) . . ?
C2 N2 C4 130.0(10) . . ?
C1 N3 C9 127.8(9) . . ?
C3 N3 C1 107.6(10) . . ?
C3 N3 C9 124.1(10) . . ?
N2 C1 Pd1 114.8(10) . . ?
N2 C1 N3 105.7(10) . . ?
N3 C1 Pd1 139.4(9) . . ?
N2 C2 H2 126.7 . . ?
N2 C2 C3 106.7(12) . . ?
C3 C2 H2 126.7 . . ?
N3 C3 H3 126.3 . . ?
C2 C3 N3 107.3(13) . . ?
C2 C3 H3 126.3 . . ?
N1 C4 N2 113.7(10) . . ?
N1 C4 C5 124.9(13) . . ?
C5 C4 N2 121.4(12) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 C4 116.3(14) . . ?
C6 C5 H5 121.9 . . ?
C5 C6 H6 120.3 . . ?
C7 C6 C5 119.3(14) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.1(16) . . ?
C8 C7 H7 119.4 . . ?
N1 C8 H8 119.0 . . ?
C7 C8 N1 122.0(15) . . ?
C7 C8 H8 119.0 . . ?
N3 C9 H9 108.4 . . ?
N3 C9 C10 109.7(10) . . ?
N3 C9 C11 108.9(9) . . ?
C10 C9 H9 108.4 . . ?
C11 C9 H9 108.4 . . ?
C11 C9 C10 113.0(11) . . ?
O1 C10 C9 111.6(10) . . ?
O1 C10 H10A 109.3 . . ?
O1 C10 H10B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C9 C11 H11A 108.7 . . ?
C9 C11 H11B 108.7 . . ?
C9 C11 C12 114.3(11) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C13 C12 C11 123.0(16) . . ?
C13 C12 C17 115.1(15) . . ?
C17 C12 C11 121.7(13) . . ?
C12 C13 H13 118.3 . . ?
C14 C13 C12 123.4(19) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.3(17) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(15) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(16) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.6(14) . . ?
C16 C17 H17 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Br1 0.82 2.49 3.288(12) 166.2 2_546

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 C4 N2 -7.0(13) . . . . ?
Pd1 N1 C4 C5 174.6(10) . . . . ?
Pd1 N1 C8 C7 -174.1(13) . . . . ?
Br1 Pd1 N1 C4 -173.1(8) . . . . ?
Br1 Pd1 N1 C8 3.7(12) . . . . ?
Br1 Pd1 C1 N2 -22(3) . . . . ?
Br1 Pd1 C1 N3 162.4(16) . . . . ?
Br2 Pd1 N1 C4 -65(2) . . . . ?
Br2 Pd1 N1 C8 112(2) . . . . ?
Br2 Pd1 C1 N2 162.5(8) . . . . ?
Br2 Pd1 C1 N3 -13.5(13) . . . . ?
N1 Pd1 C1 N2 -8.5(8) . . . . ?
N1 Pd1 C1 N3 175.5(14) . . . . ?
N1 C4 C5 C6 1(2) . . . . ?
N2 C2 C3 N3 0.2(15) . . . . ?
N2 C4 C5 C6 -177.3(13) . . . . ?
N3 C9 C10 O1 65.0(13) . . . . ?
N3 C9 C11 C12 -176.3(13) . . . . ?
C1 Pd1 N1 C4 8.6(8) . . . . ?
C1 Pd1 N1 C8 -174.7(13) . . . . ?
C1 N2 C2 C3 -1.1(15) . . . . ?
C1 N2 C4 N1 -0.2(15) . . . . ?
C1 N2 C4 C5 178.2(12) . . . . ?
C1 N3 C3 C2 0.7(15) . . . . ?
C1 N3 C9 C10 -110.7(13) . . . . ?
C1 N3 C9 C11 125.2(14) . . . . ?
C2 N2 C1 Pd1 -175.8(9) . . . . ?
C2 N2 C1 N3 1.6(14) . . . . ?
C2 N2 C4 N1 -176.1(12) . . . . ?
C2 N2 C4 C5 2(2) . . . . ?
C3 N3 C1 Pd1 174.9(10) . . . . ?
C3 N3 C1 N2 -1.4(13) . . . . ?
C3 N3 C9 C10 60.7(15) . . . . ?
C3 N3 C9 C11 -63.5(17) . . . . ?
C4 N1 C8 C7 3(2) . . . . ?
C4 N2 C1 Pd1 7.6(13) . . . . ?
C4 N2 C1 N3 -175.1(10) . . . . ?
C4 N2 C2 C3 175.0(12) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C5 C6 C7 C8 -1(3) . . . . ?
C6 C7 C8 N1 -1(3) . . . . ?
C8 N1 C4 N2 175.8(11) . . . . ?
C8 N1 C4 C5 -2.6(19) . . . . ?
C9 N3 C1 Pd1 -13(2) . . . . ?
C9 N3 C1 N2 171.1(11) . . . . ?
C9 N3 C3 C2 -172.1(12) . . . . ?
C9 C11 C12 C13 -134.4(18) . . . . ?
C9 C11 C12 C17 50(2) . . . . ?
C10 C9 C11 C12 61.5(19) . . . . ?
C11 C9 C10 O1 -173.3(11) . . . . ?
C11 C12 C13 C14 180.0(19) . . . . ?
C11 C12 C17 C16 177.8(17) . . . . ?
C12 C13 C14 C15 3(3) . . . . ?
C13 C12 C17 C16 2(3) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C14 C15 C16 C17 -2(3) . . . . ?
C15 C16 C17 C12 1(3) . . . . ?
C17 C12 C13 C14 -4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_201311196
_database_code_depnum_ccdc_archive 'CCDC 1426037'
_audit_update_record             
;
2015-10-06 deposited with the CCDC.
2015-12-11 downloaded from the CCDC.
;
_audit_creation_date             2015-01-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C16 H16 Cl2 N4 O Pd'
_chemical_formula_sum            'C16 H16 Cl2 N4 O Pd'
_chemical_formula_weight         457.63
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4O1Pd1Cl2
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   10.6261(3)
_cell_length_b                   11.4231(3)
_cell_length_c                   14.4936(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1759.28(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2739
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.2150
_cell_measurement_theta_min      3.3240
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       crystal
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4876
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_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   23.00   62.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  -99.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   59.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       19.7885  -19.0000 -120.0000 107
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0636149000
_diffrn_orient_matrix_UB_12      0.0176207000
_diffrn_orient_matrix_UB_13      0.0050739000
_diffrn_orient_matrix_UB_21      -0.0159818000
_diffrn_orient_matrix_UB_22      0.0569920000
_diffrn_orient_matrix_UB_23      -0.0154546000
_diffrn_orient_matrix_UB_31      -0.0124163000
_diffrn_orient_matrix_UB_32      0.0171309000
_diffrn_orient_matrix_UB_33      0.0461759000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3074
_reflns_number_total             3281
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0279
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0261P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0605
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Pd1 Pd 0.38496(3) 0.71621(2) 0.518751(17) 0.02835(8) Uani 1 d . . .
Cl1 Cl 0.28957(10) 0.78358(11) 0.65001(6) 0.0460(3) Uani 1 d . . .
Cl2 Cl 0.29714(12) 0.87409(11) 0.43711(7) 0.0515(3) Uani 1 d . . .
O1 O 0.6543(4) 0.6950(3) 0.7553(3) 0.0586(10) Uani 1 d . . .
H1 H 0.666(5) 0.680(4) 0.714(3) 0.034(17) Uiso 1 d . . .
N1 N 0.4622(3) 0.6444(3) 0.40277(19) 0.0343(8) Uani 1 d . . .
N2 N 0.5218(3) 0.5076(2) 0.5079(2) 0.0313(7) Uani 1 d . . .
N3 N 0.4956(3) 0.5269(3) 0.6528(2) 0.0308(8) Uani 1 d . . .
N4 N 0.5728(4) 0.4738(3) 0.3532(2) 0.0471(10) Uani 1 d . . .
C1 C 0.4707(4) 0.5791(3) 0.5724(2) 0.0292(8) Uani 1 d . . .
C2 C 0.5765(4) 0.4098(3) 0.5471(3) 0.0405(10) Uani 1 d . . .
H2 H 0.6155 0.3482 0.5164 0.049 Uiso 1 calc . . R
C3 C 0.5617(4) 0.4219(3) 0.6386(3) 0.0399(10) Uani 1 d . . .
H3 H 0.5899 0.3707 0.6840 0.048 Uiso 1 calc . . R
C4 C 0.5203(4) 0.5411(4) 0.4150(3) 0.0345(9) Uani 1 d . . .
C5 C 0.5675(5) 0.5172(5) 0.2663(3) 0.0549(13) Uani 1 d . . .
H5 H 0.6032 0.4737 0.2188 0.066 Uiso 1 calc . . R
C6 C 0.5118(5) 0.6225(5) 0.2451(3) 0.0531(13) Uani 1 d . . .
H6 H 0.5106 0.6504 0.1848 0.064 Uiso 1 calc . . R
C7 C 0.4580(4) 0.6849(4) 0.3155(2) 0.0449(11) Uani 1 d . . .
H7 H 0.4184 0.7557 0.3031 0.054 Uiso 1 calc . . R
C8 C 0.4672(4) 0.5724(3) 0.7466(2) 0.0324(9) Uani 1 d . . .
H8 H 0.4201 0.6455 0.7392 0.039 Uiso 1 calc . . R
C9 C 0.5888(4) 0.6013(4) 0.7965(3) 0.0423(11) Uani 1 d . . .
H9A H 0.5698 0.6212 0.8601 0.051 Uiso 1 calc . . R
H9B H 0.6424 0.5326 0.7969 0.051 Uiso 1 calc . . R
C10 C 0.3822(5) 0.4860(4) 0.7974(3) 0.0461(11) Uani 1 d . . .
H10A H 0.3116 0.4657 0.7581 0.055 Uiso 1 calc . . R
H10B H 0.4290 0.4149 0.8101 0.055 Uiso 1 calc . . R
C11 C 0.3331(4) 0.5363(4) 0.8877(3) 0.0395(10) Uani 1 d . . .
C12 C 0.3677(4) 0.4899(4) 0.9708(3) 0.0509(12) Uani 1 d . . .
H12 H 0.4197 0.4244 0.9728 0.061 Uiso 1 calc . . R
C13 C 0.3256(5) 0.5401(6) 1.0524(3) 0.0662(17) Uani 1 d . . .
H13 H 0.3497 0.5077 1.1086 0.079 Uiso 1 calc . . R
C14 C 0.2487(5) 0.6369(5) 1.0515(3) 0.0608(15) Uani 1 d . . .
H14 H 0.2226 0.6717 1.1063 0.073 Uiso 1 calc . . R
C15 C 0.2120(4) 0.6802(4) 0.9689(3) 0.0554(12) Uani 1 d . . .
H15 H 0.1583 0.7445 0.9673 0.067 Uiso 1 calc . . R
C16 C 0.2520(4) 0.6316(4) 0.8871(3) 0.0452(11) Uani 1 d . . .
H16 H 0.2246 0.6626 0.8313 0.054 Uiso 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 Cl1 2.2889(9) . ?
Pd1 Cl2 2.3502(11) . ?
Pd1 N1 2.043(3) . ?
Pd1 C1 1.972(4) . ?
O1 H1 0.63(4) . ?
O1 C9 1.410(5) . ?
N1 C4 1.343(5) . ?
N1 C7 1.347(5) . ?
N2 C1 1.354(4) . ?
N2 C2 1.381(5) . ?
N2 C4 1.400(5) . ?
N3 C1 1.336(5) . ?
N3 C3 1.404(5) . ?
N3 C8 1.487(5) . ?
N4 C4 1.306(5) . ?
N4 C5 1.354(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.343(6) . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.376(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9800 . ?
C8 C9 1.517(6) . ?
C8 C10 1.527(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.522(6) . ?
C11 C12 1.367(6) . ?
C11 C16 1.388(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.353(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd1 Cl2 89.12(4) . . ?
N1 Pd1 Cl1 175.55(10) . . ?
N1 Pd1 Cl2 93.06(10) . . ?
C1 Pd1 Cl1 98.29(10) . . ?
C1 Pd1 Cl2 172.55(11) . . ?
C1 Pd1 N1 79.61(14) . . ?
C9 O1 H1 107(5) . . ?
C4 N1 Pd1 115.4(2) . . ?
C4 N1 C7 116.1(3) . . ?
C7 N1 Pd1 128.4(3) . . ?
C1 N2 C2 111.9(3) . . ?
C1 N2 C4 119.6(3) . . ?
C2 N2 C4 128.4(3) . . ?
C1 N3 C3 110.6(3) . . ?
C1 N3 C8 127.0(3) . . ?
C3 N3 C8 122.3(3) . . ?
C4 N4 C5 113.9(4) . . ?
N2 C1 Pd1 113.1(2) . . ?
N3 C1 Pd1 142.2(3) . . ?
N3 C1 N2 104.7(3) . . ?
N2 C2 H2 127.1 . . ?
C3 C2 N2 105.9(4) . . ?
C3 C2 H2 127.1 . . ?
N3 C3 H3 126.5 . . ?
C2 C3 N3 106.9(4) . . ?
C2 C3 H3 126.5 . . ?
N1 C4 N2 111.9(3) . . ?
N4 C4 N1 128.5(4) . . ?
N4 C4 N2 119.6(4) . . ?
N4 C5 H5 118.5 . . ?
N4 C5 C6 123.1(4) . . ?
C6 C5 H5 118.5 . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 H6 121.1 . . ?
N1 C7 C6 120.5(4) . . ?
N1 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N3 C8 H8 107.6 . . ?
N3 C8 C9 109.9(3) . . ?
N3 C8 C10 109.6(3) . . ?
C9 C8 H8 107.6 . . ?
C9 C8 C10 114.5(3) . . ?
C10 C8 H8 107.6 . . ?
O1 C9 C8 112.6(3) . . ?
O1 C9 H9A 109.1 . . ?
O1 C9 H9B 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C8 C10 H10A 109.2 . . ?
C8 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C8 112.0(3) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 C16 118.5(4) . . ?
C16 C11 C10 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(5) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.3(5) . . ?
C15 C14 H14 120.9 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(5) . . ?
C16 C15 H15 119.2 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 H16 119.9 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 Cl2 0.63(4) 2.67(4) 3.272(4) 160(6) 3_566

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 C4 N2 -3.6(4) . . . . ?
Pd1 N1 C4 N4 177.0(4) . . . . ?
Pd1 N1 C7 C6 -177.6(3) . . . . ?
Cl1 Pd1 N1 C4 -56.9(14) . . . . ?
Cl1 Pd1 N1 C7 120.2(12) . . . . ?
Cl1 Pd1 C1 N2 170.2(3) . . . . ?
Cl1 Pd1 C1 N3 -7.5(5) . . . . ?
Cl2 Pd1 N1 C4 -176.1(3) . . . . ?
Cl2 Pd1 N1 C7 1.0(4) . . . . ?
Cl2 Pd1 C1 N2 -16.4(11) . . . . ?
Cl2 Pd1 C1 N3 165.9(6) . . . . ?
N1 Pd1 C1 N2 -5.8(3) . . . . ?
N1 Pd1 C1 N3 176.5(5) . . . . ?
N2 C2 C3 N3 1.1(5) . . . . ?
N3 C8 C9 O1 66.1(4) . . . . ?
N3 C8 C10 C11 -171.0(4) . . . . ?
N4 C5 C6 C7 -0.9(8) . . . . ?
C1 Pd1 N1 C4 5.3(3) . . . . ?
C1 Pd1 N1 C7 -177.6(4) . . . . ?
C1 N2 C2 C3 -1.5(5) . . . . ?
C1 N2 C4 N1 -1.5(5) . . . . ?
C1 N2 C4 N4 178.0(4) . . . . ?
C1 N3 C3 C2 -0.5(5) . . . . ?
C1 N3 C8 C9 -112.2(4) . . . . ?
C1 N3 C8 C10 121.3(4) . . . . ?
C2 N2 C1 Pd1 -177.4(3) . . . . ?
C2 N2 C1 N3 1.2(4) . . . . ?
C2 N2 C4 N1 -177.5(3) . . . . ?
C2 N2 C4 N4 2.0(7) . . . . ?
C3 N3 C1 Pd1 177.4(4) . . . . ?
C3 N3 C1 N2 -0.4(4) . . . . ?
C3 N3 C8 C9 63.7(5) . . . . ?
C3 N3 C8 C10 -62.8(5) . . . . ?
C4 N1 C7 C6 -0.5(6) . . . . ?
C4 N2 C1 Pd1 5.9(5) . . . . ?
C4 N2 C1 N3 -175.5(3) . . . . ?
C4 N2 C2 C3 174.8(4) . . . . ?
C4 N4 C5 C6 0.0(7) . . . . ?
C5 N4 C4 N1 0.8(7) . . . . ?
C5 N4 C4 N2 -178.6(4) . . . . ?
C5 C6 C7 N1 1.1(7) . . . . ?
C7 N1 C4 N2 178.9(4) . . . . ?
C7 N1 C4 N4 -0.5(7) . . . . ?
C8 N3 C1 Pd1 -6.3(7) . . . . ?
C8 N3 C1 N2 175.9(3) . . . . ?
C8 N3 C3 C2 -177.0(4) . . . . ?
C8 C10 C11 C12 -114.0(5) . . . . ?
C8 C10 C11 C16 65.6(5) . . . . ?
C9 C8 C10 C11 65.1(5) . . . . ?
C10 C8 C9 O1 -170.2(4) . . . . ?
C10 C11 C12 C13 177.5(5) . . . . ?
C10 C11 C16 C15 -177.1(4) . . . . ?
C11 C12 C13 C14 0.0(8) . . . . ?
C12 C11 C16 C15 2.5(6) . . . . ?
C12 C13 C14 C15 1.9(8) . . . . ?
C13 C14 C15 C16 -1.6(7) . . . . ?
C14 C15 C16 C11 -0.6(7) . . . . ?
C16 C11 C12 C13 -2.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
