# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_hande1
_database_code_depnum_ccdc_archive 'CCDC 2071690'
loop_
_audit_author_name
_audit_author_address
'Hande Karabiyik'
;Dokuz Eylul University
Turkey
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H19 Br2 N5 Pd'
_chemical_formula_sum            'C24 H19 Br2 N5 Pd'
_chemical_formula_weight         643.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H19 Br2 N5 Pd'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.6682(12)
_cell_length_b                   15.9603(13)
_cell_length_c                   8.1346(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.651(6)
_cell_angle_gamma                90
_cell_volume                     2415.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.5680
_cell_measurement_theta_min      3.5170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.097
_exptl_absorpt_correction_T_max  0.634
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-21 8 -4 0.0843
-23 -5 -4 0.0802
16 17 2 0.0969
-11 3 11 0.0590
-19 -14 5 0.0768
1 4 -11 0.0984
6 -8 -10 0.0736
15 2 -10 0.0831
21 -13 1 0.0771
8 -21 0 0.0846
15 -13 6 0.0721
0 -8 11 0.0545
-19 14 4 0.0860
12 -11 -9 0.0763
22 -8 -6 0.0827

_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.141
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-21.4584 8.2278 -4.3680 -0.2263 -0.9435 0.2421
-23.3584 -5.3967 -3.6745 -0.1511 -0.6294 0.7622
16.1038 17.3286 1.5092 0.0138 0.0570 -0.9983
-11.4954 2.8064 10.5900 -0.9724 0.2332 0.0090
-18.8123 -13.5454 4.7408 -0.5321 0.1277 0.8370
0.7733 4.0678 -11.2645 0.7255 -0.6881 -0.0076
6.3578 -8.2352 -10.4980 0.9282 -0.2226 0.2980
14.7351 1.6114 -9.9574 0.9421 -0.2259 -0.2477
21.1548 -13.0609 0.7205 0.5222 0.8527 -0.0122
8.0968 -21.4056 -0.1768 0.4223 0.6894 0.5886
15.1114 -12.6700 6.2554 0.0259 0.9992 0.0317
-0.3577 -7.5391 10.7811 -0.6442 0.7539 0.1293
-19.2069 13.8154 4.1098 -0.8176 -0.5622 -0.1245
11.8727 -11.4222 -8.8097 0.9609 0.0759 0.2664
21.7660 -7.6100 -5.9004 0.9160 0.3797 -0.1297

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4605
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         3.096
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  81.00   1.00    3.84    --   14.20 178.00   0.00   41
  2  ω    -87.00 -36.00   1.00    3.84    --  -16.08 178.00 -60.00   51
  3  ω    -22.00  34.00   1.00    3.84    --  -16.08  57.00-180.00   56
  4  ω    -31.00   9.00   1.00    3.84    --  -16.08 -77.00 -90.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0197539000
_diffrn_orient_matrix_UB_12      -0.0117000000
_diffrn_orient_matrix_UB_13      -0.0672785000
_diffrn_orient_matrix_UB_21      0.0238786000
_diffrn_orient_matrix_UB_22      -0.0236219000
_diffrn_orient_matrix_UB_23      0.0541981000
_diffrn_orient_matrix_UB_31      -0.0221997000
_diffrn_orient_matrix_UB_32      -0.0357791000
_diffrn_orient_matrix_UB_33      -0.0137672000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1368
_reflns_number_total             2274
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.012
_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)+(0.0167P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0705
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13)
;
_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
Pd1 Pd 0.500000 0.74387(3) 0.250000 0.03775(16) Uani 1 2 d S T P . .
Br1 Br 0.56152(3) 0.75408(4) 0.52649(6) 0.05730(19) Uani 1 1 d . . . . .
N1 N 0.500000 0.6113(4) 0.250000 0.0625(19) Uani 1 2 d S T P . .
N2 N 0.54376(18) 0.9160(2) 0.1716(4) 0.0319(9) Uani 1 1 d . . . . .
N3 N 0.7139(3) 0.9916(3) 0.3673(6) 0.0845(17) Uani 1 1 d . . . . .
C1 C 0.500000 0.8658(4) 0.250000 0.0330(16) Uani 1 2 d S T P . .
C2 C 0.5272(2) 0.9990(2) 0.2022(5) 0.0388(12) Uani 1 1 d . . . . .
H2 H 0.550037 1.045950 0.163019 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5954(2) 0.8886(3) 0.0567(5) 0.0392(12) Uani 1 1 d . . . . .
H3A H 0.621946 0.937125 0.023288 0.047 Uiso 1 1 calc R U . . .
H3B H 0.569037 0.866147 -0.041193 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6481(2) 0.8235(3) 0.1248(5) 0.0341(11) Uani 1 1 d . . . . .
C5 C 0.6461(2) 0.7429(3) 0.0631(5) 0.0451(12) Uani 1 1 d . . . . .
H5 H 0.610675 0.728373 -0.018850 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6957(3) 0.6834(3) 0.1207(6) 0.0581(15) Uani 1 1 d . . . . .
H6 H 0.693165 0.629409 0.077630 0.070 Uiso 1 1 calc R U . . .
C7 C 0.7487(3) 0.7033(4) 0.2408(7) 0.0583(15) Uani 1 1 d . . . . .
H7 H 0.782016 0.663121 0.279396 0.070 Uiso 1 1 calc R U . . .
C8 C 0.7522(3) 0.7823(3) 0.3031(6) 0.0511(14) Uani 1 1 d . . . . .
H8 H 0.788363 0.795790 0.384199 0.061 Uiso 1 1 calc R U . . .
C9 C 0.7024(2) 0.8438(3) 0.2472(5) 0.0394(12) Uani 1 1 d . . . . .
C10 C 0.7081(3) 0.9269(4) 0.3143(6) 0.0544(15) Uani 1 1 d . . . . .
C11 C 0.4412(4) 0.5688(4) 0.1959(7) 0.088(2) Uani 1 1 d . . . . .
H11 H 0.400181 0.597999 0.157087 0.105 Uiso 1 1 calc R U . . .
C12 C 0.4402(6) 0.4821(4) 0.1963(9) 0.126(4) Uani 1 1 d . . . . .
H12 H 0.398588 0.453346 0.159937 0.152 Uiso 1 1 calc R U . . .
C13 C 0.500000 0.4397(8) 0.250000 0.144(8) Uani 1 2 d S T P . .
H13 H 0.499999 0.381472 0.250000 0.173 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Br1 2.4465(5) . ?
Pd1 Br1 2.4465(5) 2_655 ?
Pd1 N1 2.117(6) . ?
Pd1 C1 1.946(6) . ?
N1 C11 1.333(6) 2_655 ?
N1 C11 1.333(6) . ?
N2 C1 1.342(4) . ?
N2 C2 1.387(4) . ?
N2 C3 1.462(5) . ?
N3 C10 1.122(6) . ?
C2 C2 1.330(9) 2_655 ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.506(5) . ?
C4 C5 1.380(6) . ?
C4 C9 1.399(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.370(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.404(6) . ?
C9 C10 1.434(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.347(8) . ?
C13 H13 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
Br1 Pd1 Br1 172.36(3) . 2_655 ?
N1 Pd1 Br1 93.821(16) . 2_655 ?
N1 Pd1 Br1 93.820(16) . . ?
C1 Pd1 Br1 86.180(16) . . ?
C1 Pd1 Br1 86.179(16) . 2_655 ?
C1 Pd1 N1 180.0 . . ?
C11 N1 Pd1 120.5(4) 2_655 . ?
C11 N1 Pd1 120.5(4) . . ?
C11 N1 C11 118.9(8) . 2_655 ?
C1 N2 C2 109.4(4) . . ?
C1 N2 C3 125.7(4) . . ?
C2 N2 C3 124.6(3) . . ?
N2 C1 Pd1 126.7(3) 2_655 . ?
N2 C1 Pd1 126.7(3) . . ?
N2 C1 N2 106.6(5) . 2_655 ?
N2 C2 H2 126.4 . . ?
C2 C2 N2 107.2(2) 2_655 . ?
C2 C2 H2 126.4 2_655 . ?
N2 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
N2 C3 C4 114.6(3) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 C9 118.1(4) . . ?
C9 C4 C3 121.0(4) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 120.3 . . ?
C8 C7 C6 119.5(5) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(5) . . ?
C9 C8 H8 119.4 . . ?
C4 C9 C8 119.4(5) . . ?
C4 C9 C10 120.8(4) . . ?
C8 C9 C10 119.8(4) . . ?
N3 C10 C9 178.8(6) . . ?
N1 C11 H11 119.4 . . ?
N1 C11 C12 121.2(8) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(11) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C12 119.7(14) . 2_655 ?
C12 C13 H13 120.1 . . ?
C12 C13 H13 120.1 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C11 C12 -179.5(5) . . . . ?
N1 C11 C12 C13 -1.1(10) . . . . ?
N2 C3 C4 C5 112.4(5) . . . . ?
N2 C3 C4 C9 -70.3(5) . . . . ?
C1 N2 C2 C2 -0.7(5) . . . 2_655 ?
C1 N2 C3 C4 -54.9(5) . . . . ?
C2 N2 C1 Pd1 -179.74(19) . . . . ?
C2 N2 C1 N2 0.26(19) . . . 2_655 ?
C2 N2 C3 C4 132.4(4) . . . . ?
C3 N2 C1 Pd1 6.7(4) . . . . ?
C3 N2 C1 N2 -173.3(4) . . . 2_655 ?
C3 N2 C2 C2 173.0(4) . . . 2_655 ?
C3 C4 C5 C6 177.8(4) . . . . ?
C3 C4 C9 C8 -177.5(4) . . . . ?
C3 C4 C9 C10 1.6(7) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C5 C4 C9 C8 -0.2(6) . . . . ?
C5 C4 C9 C10 178.9(4) . . . . ?
C5 C6 C7 C8 -0.1(8) . . . . ?
C6 C7 C8 C9 0.3(8) . . . . ?
C7 C8 C9 C4 -0.2(7) . . . . ?
C7 C8 C9 C10 -179.3(5) . . . . ?
C9 C4 C5 C6 0.5(7) . . . . ?
C11 N1 C11 C12 0.5(5) 2_655 . . . ?
C11 C12 C13 C12 0.5(5) . . . 2_655 ?

_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 1.199
_oxdiff_exptl_absorpt_empirical_full_min 0.802
####################################################################### 
# 
# 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_hande3
_database_code_depnum_ccdc_archive 'CCDC 2071693'
loop_
_audit_author_name
_audit_author_address
'Hande Karabiyik'
;Dokuz Eylul University
Turkey
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-12
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Br2 N4 Pd'
_chemical_formula_sum            'C17 H16 Br2 N4 Pd'
_chemical_formula_weight         542.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H16 Br2 N4 Pd'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4786(9)
_cell_length_b                   11.0996(11)
_cell_length_c                   11.7959(16)
_cell_angle_alpha                90.731(10)
_cell_angle_beta                 100.478(10)
_cell_angle_gamma                106.482(10)
_cell_volume                     921.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1351
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.9700
_cell_measurement_theta_min      7.1420
_shelx_estimated_absorpt_T_max   0.541
_shelx_estimated_absorpt_T_min   0.229
_exptl_absorpt_coefficient_mu    5.351
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.305
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.956
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             524
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -15 -4 0.1267
10 -2 -8 0.1380
0 4 -16 0.0670
-9 6 -5 0.1520
0 0 16 0.0669
0 0 -16 0.0638
2 -9 13 0.1140
-3 -6 15 0.1459
-1 2 16 0.0616
-1 14 -8 0.1167
-10 9 4 0.1476
0 -5 -15 0.0752
-6 -3 -9 0.1510
0 13 7 0.1169

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.131
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.8439 -14.6957 -3.7983 -0.2324 -0.9692 -0.0816
9.8983 -1.9132 -8.0638 0.0147 0.0605 -0.9981
0.2225 3.7708 -16.1122 -0.9077 0.2176 -0.3588
-9.3329 5.6869 -4.8003 -0.7174 0.1721 0.6750
0.4158 0.4332 16.1244 0.9554 0.0755 0.2855
-0.2574 -0.4757 -16.1805 -0.9510 -0.0751 -0.2999
2.0057 -8.8793 13.4474 0.8446 -0.5173 0.1383
-2.5667 -6.2957 14.9260 0.7140 -0.4374 0.5466
-1.3754 2.3240 16.3287 0.8858 0.1644 0.4340
-0.6577 13.5087 -8.4227 -0.4702 0.8653 -0.1737
-9.8252 9.4495 3.7190 -0.2348 0.4323 0.8706
-0.0357 -4.9918 -14.9972 -0.8882 -0.3682 -0.2747
-6.3080 -3.0443 -9.2769 -0.8595 -0.3562 0.3666
-0.3574 13.3577 6.8448 0.4278 0.8975 0.1071

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3823
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.653
_diffrn_reflns_theta_min         2.895
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  79.00   1.00    2.30    --   14.20  37.00  60.00   69
  2  ω    -20.00  13.00   1.00    2.30    --   14.20 -99.00-120.00   33
  3  ω    -27.00  39.00   1.00    2.30    --   14.20 -77.00 -60.00   66
  4  ω    -34.00   8.00   1.00    2.30    --  -16.23 -77.00-150.00   42
  5  ω    -39.00 -14.00   1.00    2.30    --  -16.23 -77.00-180.00   25
  6  ω    -36.00  33.00   1.00    2.30    --  -16.23  77.00  90.00   69
  7  ω    -17.00   8.00   1.00    2.30    --  -16.23 -77.00   0.00   25
  8  ω    -29.00  41.00   1.00    2.30    --  -16.23  57.00 150.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0493483000
_diffrn_orient_matrix_UB_12      0.0036873000
_diffrn_orient_matrix_UB_13      0.0578806000
_diffrn_orient_matrix_UB_21      0.0208928000
_diffrn_orient_matrix_UB_22      0.0665419000
_diffrn_orient_matrix_UB_23      0.0023555000
_diffrn_orient_matrix_UB_31      -0.0853900000
_diffrn_orient_matrix_UB_32      -0.0045303000
_diffrn_orient_matrix_UB_33      0.0200289000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2204
_reflns_number_total             3823
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.799
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3823
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1383P)²+4.4641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2259
_refine_ls_wR_factor_ref         0.2555
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.950(3)
 0.050(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C1, N3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_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
Pd1 Pd 0.55914(12) 0.34857(8) 0.79693(8) 0.0303(3) Uani 1 1 d . . . . .
Br1 Br 0.8452(2) 0.48162(18) 0.75072(17) 0.0749(6) Uani 1 1 d . . . . .
Br2 Br 0.2649(3) 0.22952(17) 0.84475(18) 0.0757(6) Uani 1 1 d . . . . .
N1 N 0.7094(14) 0.2379(10) 0.8953(10) 0.045(3) Uani 1 1 d . . . . .
N2 N 0.3971(13) 0.5621(8) 0.7488(9) 0.035(2) Uani 1 1 d . . . . .
N3 N 0.3304(12) 0.4367(8) 0.5991(8) 0.030(2) Uani 1 1 d . . . . .
N4 N 0.3124(19) 0.1336(12) 0.2861(12) 0.066(4) Uani 1 1 d . . . . .
C1 C 0.4209(15) 0.4531(10) 0.7103(11) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.2565(16) 0.5354(11) 0.5714(12) 0.040(3) Uani 1 1 d . . . . .
H2 H 0.191474 0.546959 0.499242 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2941(17) 0.6096(11) 0.6646(12) 0.042(3) Uani 1 1 d . . . . .
H3 H 0.256819 0.682061 0.671743 0.051 Uiso 1 1 calc R U . . .
C4 C 0.474(2) 0.6167(12) 0.8689(12) 0.054(4) Uani 1 1 d . . . . .
H4A H 0.597916 0.605889 0.894154 0.080 Uiso 1 1 calc R U . . .
H4B H 0.390996 0.574703 0.918530 0.080 Uiso 1 1 calc R U . . .
H4C H 0.483917 0.704799 0.872080 0.080 Uiso 1 1 calc R U . . .
C5 C 0.648(2) 0.1107(12) 0.8861(12) 0.050(4) Uani 1 1 d . . . . .
H5 H 0.546252 0.071102 0.827025 0.060 Uiso 1 1 calc R U . . .
C6 C 0.726(2) 0.0382(13) 0.9585(14) 0.059(4) Uani 1 1 d . . . . .
H6 H 0.680766 -0.049142 0.948930 0.071 Uiso 1 1 calc R U . . .
C7 C 0.872(2) 0.0948(14) 1.0446(14) 0.056(4) Uani 1 1 d . . . . .
H7 H 0.925996 0.046270 1.095851 0.067 Uiso 1 1 calc R U . . .
C8 C 0.941(2) 0.2244(15) 1.0576(13) 0.059(4) Uani 1 1 d . . . . .
H8 H 1.041050 0.264572 1.117108 0.071 Uiso 1 1 calc R U . . .
C9 C 0.8560(18) 0.2922(13) 0.9791(13) 0.052(4) Uani 1 1 d . . . . .
H9 H 0.903556 0.379542 0.985118 0.062 Uiso 1 1 calc R U . . .
C10 C 0.3091(15) 0.3270(10) 0.5228(11) 0.035(3) Uani 1 1 d . . . . .
H10A H 0.394618 0.280918 0.558466 0.042 Uiso 1 1 calc R U . . .
H10B H 0.346373 0.355413 0.450862 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1093(15) 0.2391(10) 0.4965(10) 0.030(2) Uani 1 1 d . . . . .
C12 C -0.0225(16) 0.2434(10) 0.5630(11) 0.038(3) Uani 1 1 d . . . . .
H12 H 0.010640 0.302162 0.625825 0.045 Uiso 1 1 calc R U . . .
C13 C -0.2089(18) 0.1585(12) 0.5361(14) 0.051(4) Uani 1 1 d . . . . .
H13 H -0.297728 0.162102 0.580903 0.062 Uiso 1 1 calc R U . . .
C14 C -0.258(2) 0.0707(12) 0.4435(14) 0.055(4) Uani 1 1 d . . . . .
H14 H -0.380697 0.016056 0.424817 0.066 Uiso 1 1 calc R U . . .
C15 C -0.1224(18) 0.0644(12) 0.3780(13) 0.048(3) Uani 1 1 d . . . . .
H15 H -0.153006 0.003932 0.316743 0.057 Uiso 1 1 calc R U . . .
C16 C 0.0574(16) 0.1489(11) 0.4049(11) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.197(2) 0.1389(12) 0.3366(12) 0.047(3) 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
Pd1 Br1 2.389(2) . ?
Pd1 Br2 2.393(2) . ?
Pd1 N1 2.113(10) . ?
Pd1 C1 1.946(12) . ?
N1 C5 1.351(15) . ?
N1 C9 1.326(16) . ?
N2 C1 1.357(14) . ?
N2 C3 1.351(14) . ?
N2 C4 1.480(16) . ?
N3 C1 1.346(15) . ?
N3 C2 1.379(14) . ?
N3 C10 1.458(14) . ?
N4 C17 1.145(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.303(18) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.352(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.341(19) . ?
C7 H7 0.9300 . ?
C7 C8 1.38(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(18) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.509(15) . ?
C11 C12 1.377(16) . ?
C11 C16 1.386(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.421(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.38(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.40(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(17) . ?
C16 C17 1.46(2) . ?

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
Br1 Pd1 Br2 175.58(7) . . ?
N1 Pd1 Br1 91.6(3) . . ?
N1 Pd1 Br2 91.8(3) . . ?
C1 Pd1 Br1 88.6(3) . . ?
C1 Pd1 Br2 87.9(3) . . ?
C1 Pd1 N1 178.4(5) . . ?
C5 N1 Pd1 122.1(8) . . ?
C9 N1 Pd1 120.0(9) . . ?
C9 N1 C5 117.3(11) . . ?
C1 N2 C4 122.5(10) . . ?
C3 N2 C1 111.1(11) . . ?
C3 N2 C4 126.4(10) . . ?
C1 N3 C2 109.9(10) . . ?
C1 N3 C10 124.0(9) . . ?
C2 N3 C10 126.1(10) . . ?
N2 C1 Pd1 127.3(9) . . ?
N3 C1 Pd1 128.9(8) . . ?
N3 C1 N2 103.9(10) . . ?
N3 C2 H2 126.2 . . ?
C3 C2 N3 107.7(11) . . ?
C3 C2 H2 126.2 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.5(11) . . ?
C2 C3 H3 126.3 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5 118.4 . . ?
N1 C5 C6 123.2(13) . . ?
C6 C5 H5 118.4 . . ?
C5 C6 H6 120.7 . . ?
C7 C6 C5 118.7(13) . . ?
C7 C6 H6 120.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.5(13) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.6(13) . . ?
C9 C8 H8 121.2 . . ?
N1 C9 C8 122.6(13) . . ?
N1 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
N3 C10 H10A 108.9 . . ?
N3 C10 H10B 108.9 . . ?
N3 C10 C11 113.5(9) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C12 C11 C10 121.9(10) . . ?
C12 C11 C16 118.6(10) . . ?
C16 C11 C10 119.5(10) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(12) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(14) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(12) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(13) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C17 119.5(10) . . ?
C15 C16 C11 122.1(12) . . ?
C15 C16 C17 118.4(12) . . ?
N4 C17 C16 177.5(14) . . ?

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 -170.8(12) . . . . ?
Pd1 N1 C9 C8 169.6(11) . . . . ?
N1 C5 C6 C7 1(2) . . . . ?
N3 C2 C3 N2 2.5(14) . . . . ?
N3 C10 C11 C12 -17.4(16) . . . . ?
N3 C10 C11 C16 164.5(10) . . . . ?
C1 N2 C3 C2 -2.1(14) . . . . ?
C1 N3 C2 C3 -2.2(14) . . . . ?
C1 N3 C10 C11 107.6(12) . . . . ?
C2 N3 C1 Pd1 -177.9(8) . . . . ?
C2 N3 C1 N2 0.9(12) . . . . ?
C2 N3 C10 C11 -69.5(14) . . . . ?
C3 N2 C1 Pd1 179.5(8) . . . . ?
C3 N2 C1 N3 0.7(13) . . . . ?
C4 N2 C1 Pd1 -1.4(17) . . . . ?
C4 N2 C1 N3 179.8(10) . . . . ?
C4 N2 C3 C2 178.9(12) . . . . ?
C5 N1 C9 C8 -2(2) . . . . ?
C5 C6 C7 C8 -1(2) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 N1 2(2) . . . . ?
C9 N1 C5 C6 1(2) . . . . ?
C10 N3 C1 Pd1 4.5(16) . . . . ?
C10 N3 C1 N2 -176.7(9) . . . . ?
C10 N3 C2 C3 175.3(10) . . . . ?
C10 C11 C12 C13 -179.5(11) . . . . ?
C10 C11 C16 C15 178.8(11) . . . . ?
C10 C11 C16 C17 0.9(17) . . . . ?
C11 C12 C13 C14 0.5(19) . . . . ?
C12 C11 C16 C15 0.7(17) . . . . ?
C12 C11 C16 C17 -177.2(11) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C14 C15 C16 C11 1.0(19) . . . . ?
C14 C15 C16 C17 178.9(12) . . . . ?
C16 C11 C12 C13 -1.4(17) . . . . ?

_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 1.590
_oxdiff_exptl_absorpt_empirical_full_min 0.717
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.950(3) 190 7257 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.050(3) 216 7257 nmt 1.0066 0.0019 0.0104 -0.0102 0.9984 -0.0049 -0.0352
-0.0076 1.0001

_twin_special_details            
;
Component 2 rotated by 1.2622° 
 around [-0.17 0.93 -0.32] (reciprocal) or [-0.06 0.96 -0.29] (direct)
;
####################################################################### 
# 
# 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_hande2
_database_code_depnum_ccdc_archive 'CCDC 2071692'
loop_
_audit_author_name
_audit_author_address
'Hande Karabiyik'
;Dokuz Eylul University
Turkey
;
_audit_update_record             
;
2021-03-19 deposited with the CCDC.	2021-11-08 downloaded from the CCDC.
;
_audit_creation_date             2021-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H17 Br2 N3 Pd'
_chemical_formula_sum            'C16 H17 Br2 N3 Pd'
_chemical_formula_weight         517.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H17 Br2 N3 Pd'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0563(5)
_cell_length_b                   14.1910(9)
_cell_length_c                   14.2442(9)
_cell_angle_alpha                72.709(5)
_cell_angle_beta                 72.523(5)
_cell_angle_gamma                72.840(5)
_cell_volume                     1803.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2930
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0210
_cell_measurement_theta_min      3.1440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.459
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.537
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light orange'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 8 19 0.1199
-8 -8 -19 0.1250
6 -7 -14 0.0968
13 -1 0 0.1078
-10 4 7 0.1050
3 18 -3 0.1328
-7 -15 5 0.1078
-6 -6 13 0.0686
-1 12 -12 0.1016
11 -4 -6 0.1000
11 17 11 0.1421
-1 1 -19 0.0624
0 0 19 0.0924
-11 -17 -9 0.1523
6 -11 -10 0.1182
14 6 7 0.1101
5 -14 6 0.1363

_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.276
_exptl_crystal_size_min          0.161
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.9339 7.8125 19.2236 0.2325 0.9695 -0.0773
-7.8163 -7.8475 -19.2762 -0.2323 -0.9687 0.0877
5.7825 -6.8653 -14.0908 -0.1010 -0.4204 0.9017
12.9900 -1.1825 0.2080 0.0798 0.3335 0.9394
-10.2832 4.2874 7.3340 0.0090 0.0367 -0.9993
3.2263 18.1358 -2.6113 0.9724 -0.2332 -0.0090
-7.3142 -14.9631 5.1105 -0.8903 0.2134 -0.4022
-5.7747 -6.4248 13.1934 -0.5502 0.5220 -0.6518
-1.2461 11.8083 -11.8599 0.7253 -0.6879 0.0252
10.6571 -4.3067 -6.3321 -0.0186 0.0174 0.9997
10.7404 16.5079 10.5422 0.8065 0.5546 0.2050
-1.3874 0.7945 -18.7842 0.2623 -0.8846 0.3856
0.4817 -0.4443 18.6822 -0.2534 0.8545 -0.4533
-10.6410 -16.9951 -8.6837 -0.8532 -0.4636 -0.2389
6.4766 -10.9640 -10.2568 -0.3463 -0.1880 0.9191
14.1447 6.1658 7.3251 0.3686 0.6021 0.7082
5.2465 -13.8391 6.0262 -0.7092 0.5438 0.4487

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12984
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.948
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  24.00   1.00    2.17    --   14.20  77.00  90.00   29
  2  ω    -38.00  37.00   1.00    2.17    --  -16.23  77.00-120.00   75
  3  ω    -75.00   1.00   1.00    2.17    --  -16.23 -37.00  60.00   76
  4  ω      2.00  39.00   1.00    2.00    --   14.20  77.00 -30.00   37
  5  ω    -11.00  35.00   1.00    2.00    --   14.20  77.00-150.00   46
  6  ω    -30.00  48.00   1.00    2.00    --  -16.08  37.00  30.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0108849000
_diffrn_orient_matrix_UB_12      0.0498581000
_diffrn_orient_matrix_UB_13      -0.0126605000
_diffrn_orient_matrix_UB_21      0.0239822000
_diffrn_orient_matrix_UB_22      -0.0106628000
_diffrn_orient_matrix_UB_23      0.0448694000
_diffrn_orient_matrix_UB_31      0.0711943000
_diffrn_orient_matrix_UB_32      -0.0169774000
_diffrn_orient_matrix_UB_33      -0.0265056000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4008
_reflns_number_total             6760
_reflns_odcompleteness_completeness 98.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6760
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      1.001
_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)+(0.0136P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_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 C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C16 \\sim C11 \\sim C12 \\sim C15: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 1.7A
C32 \\sim C31 \\sim C30 \\sim C29 \\sim C28: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
Ueq(Br4A), Ueq(Br4B): fixed at 0.05 with sigma of 0.1
Ueq(C32), Ueq(C31), Ueq(C30), Ueq(C29), Ueq(C28): fixed at 0.05 with sigma of
0.1
3. Others
 Sof(Br4A)=1-FVAR(1)
 Sof(Br4B)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C20(H20A,H20B,H20C)
;
_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
Pd1 Pd 0.68402(5) 0.48367(3) 0.69410(3) 0.04212(14) Uani 1 1 d . . . . .
Br1 Br 0.63070(8) 0.52104(5) 0.85879(5) 0.0704(2) Uani 1 1 d . . . . .
Br2 Br 0.74941(7) 0.46027(5) 0.52246(5) 0.0627(2) Uani 1 1 d . . . . .
N1 N 0.7377(5) 0.3280(3) 0.7554(3) 0.0441(13) Uani 1 1 d . . . . .
N2 N 0.6785(5) 0.7036(4) 0.6013(4) 0.0477(14) Uani 1 1 d . . . . .
N3 N 0.4720(6) 0.6715(4) 0.6521(4) 0.0489(14) Uani 1 1 d . . . . .
C1 C 0.6111(7) 0.6278(4) 0.6438(4) 0.0424(16) Uani 1 1 d . . . . .
C2 C 0.5808(8) 0.7943(5) 0.5849(5) 0.064(2) Uani 1 1 d . . . . .
H2 H 0.601613 0.857783 0.555885 0.076 Uiso 1 1 calc R U . . .
C3 C 0.4526(8) 0.7750(5) 0.6178(5) 0.0576(19) Uani 1 1 d . . . . .
H3 H 0.365729 0.822027 0.617892 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3557(6) 0.6192(5) 0.6939(5) 0.069(2) Uani 1 1 d . . . . .
H4A H 0.352217 0.585301 0.645871 0.104 Uiso 1 1 calc R U . . .
H4B H 0.266834 0.667348 0.708550 0.104 Uiso 1 1 calc R U . . .
H4C H 0.371138 0.570331 0.755055 0.104 Uiso 1 1 calc R U . . .
C5 C 0.8536(7) 0.2645(5) 0.7159(5) 0.0556(19) Uani 1 1 d . . . . .
H5 H 0.921415 0.290916 0.661734 0.067 Uiso 1 1 calc R U . . .
C6 C 0.8763(7) 0.1614(5) 0.7522(6) 0.071(2) Uani 1 1 d . . . . .
H6 H 0.958550 0.119207 0.723043 0.085 Uiso 1 1 calc R U . . .
C7 C 0.7776(9) 0.1213(5) 0.8315(6) 0.077(2) Uani 1 1 d . . . . .
H7 H 0.791188 0.051557 0.856560 0.092 Uiso 1 1 calc R U . . .
C8 C 0.6587(7) 0.1850(5) 0.8734(5) 0.062(2) Uani 1 1 d . . . . .
H8 H 0.589961 0.159899 0.927812 0.075 Uiso 1 1 calc R U . . .
C9 C 0.6432(6) 0.2873(5) 0.8332(5) 0.0537(18) Uani 1 1 d . . . . .
H9 H 0.561992 0.330697 0.861911 0.064 Uiso 1 1 calc R U . . .
C10 C 0.8328(6) 0.6912(5) 0.5742(5) 0.066(2) Uani 1 1 d . . . . .
H10A H 0.863466 0.715012 0.501568 0.079 Uiso 1 1 calc R U . . .
H10B H 0.877203 0.619584 0.591309 0.079 Uiso 1 1 calc R U . . .
C11 C 0.8844(7) 0.7465(5) 0.6254(5) 0.0567(18) Uani 1 1 d . U . . .
C12 C 0.9778(6) 0.8083(5) 0.5698(5) 0.0595(19) Uani 1 1 d . U . . .
H12 H 1.008599 0.814512 0.500296 0.071 Uiso 1 1 calc R U . . .
C13 C 1.0264(7) 0.8610(5) 0.6146(6) 0.070(2) Uani 1 1 d . . . . .
H13 H 1.085267 0.904988 0.575407 0.083 Uiso 1 1 calc R U . . .
C14 C 0.9876(8) 0.8481(6) 0.7168(6) 0.080(2) Uani 1 1 d . . . . .
H14 H 1.024735 0.879900 0.748275 0.095 Uiso 1 1 calc R U . . .
C15 C 0.8949(9) 0.7889(6) 0.7726(6) 0.099(3) Uani 1 1 d . U . . .
H15 H 0.865031 0.782702 0.842194 0.119 Uiso 1 1 calc R U . . .
C16 C 0.8441(9) 0.7376(6) 0.7272(6) 0.092(3) Uani 1 1 d . U . . .
H16 H 0.781330 0.696476 0.766748 0.111 Uiso 1 1 calc R U . . .
Pd2 Pd 0.66621(6) 0.97813(4) 0.23208(4) 0.05853(18) Uani 1 1 d . . . . .
Br3 Br 0.75914(7) 0.96707(5) 0.37289(5) 0.0568(2) Uani 1 1 d . . . . .
N4 N 0.7567(6) 1.1011(4) 0.1428(4) 0.0524(15) Uani 1 1 d . . . . .
N5 N 0.4353(6) 0.8718(4) 0.3540(4) 0.0501(14) Uani 1 1 d . . . . .
N6 N 0.6323(5) 0.7654(4) 0.3241(4) 0.0513(14) Uani 1 1 d . . . . .
C17 C 0.5738(7) 0.8652(5) 0.3085(4) 0.0488(17) Uani 1 1 d . . . . .
C18 C 0.5318(7) 0.7100(5) 0.3770(5) 0.0542(18) Uani 1 1 d . . . . .
H18 H 0.546736 0.639748 0.395994 0.065 Uiso 1 1 calc R U . . .
C19 C 0.4091(7) 0.7763(5) 0.3958(5) 0.0532(18) Uani 1 1 d . . . . .
H19 H 0.320828 0.761160 0.430859 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3289(7) 0.9652(5) 0.3588(5) 0.082(2) Uani 1 1 d . . . . .
H20A H 0.324476 0.986707 0.417732 0.123 Uiso 1 1 calc R U . . .
H20B H 0.237225 0.954750 0.362453 0.123 Uiso 1 1 calc R U . . .
H20C H 0.354096 1.016350 0.299401 0.123 Uiso 1 1 calc R U . . .
C21 C 0.6806(8) 1.1952(6) 0.1304(5) 0.065(2) Uani 1 1 d . . . . .
H21 H 0.586159 1.207306 0.167289 0.078 Uiso 1 1 calc R U . . .
C22 C 0.7329(9) 1.2763(5) 0.0661(5) 0.075(2) Uani 1 1 d . . . . .
H22 H 0.675327 1.341511 0.058674 0.090 Uiso 1 1 calc R U . . .
C23 C 0.8732(10) 1.2581(6) 0.0129(5) 0.077(2) Uani 1 1 d . . . . .
H23 H 0.912686 1.311260 -0.030999 0.092 Uiso 1 1 calc R U . . .
C24 C 0.9530(8) 1.1624(7) 0.0252(6) 0.077(2) Uani 1 1 d . . . . .
H24 H 1.047876 1.148459 -0.010548 0.093 Uiso 1 1 calc R U . . .
C25 C 0.8913(8) 1.0854(5) 0.0917(5) 0.067(2) Uani 1 1 d . . . . .
H25 H 0.947124 1.019692 0.100834 0.081 Uiso 1 1 calc R U . . .
C26 C 0.7822(7) 0.7200(5) 0.2857(5) 0.069(2) Uani 1 1 d . . . . .
H26A H 0.822598 0.676715 0.342027 0.082 Uiso 1 1 calc R U . . .
H26B H 0.834421 0.773258 0.253629 0.082 Uiso 1 1 calc R U . . .
C27 C 0.8019(9) 0.6584(8) 0.2108(7) 0.075(2) Uani 1 1 d . . . . .
C28 C 0.8894(9) 0.5627(8) 0.2180(7) 0.096(3) Uani 1 1 d . U . . .
H28 H 0.938382 0.535528 0.269430 0.115 Uiso 1 1 calc R U . . .
C29 C 0.9048(13) 0.5070(9) 0.1493(10) 0.135(5) Uani 1 1 d . U . . .
H29 H 0.963953 0.442346 0.153991 0.162 Uiso 1 1 calc R U . . .
C30 C 0.8333(14) 0.5472(13) 0.0756(10) 0.143(6) Uani 1 1 d . U . . .
H30 H 0.842840 0.508502 0.030580 0.171 Uiso 1 1 calc R U . . .
C31 C 0.7478(11) 0.6416(12) 0.0637(9) 0.137(5) Uani 1 1 d . U . . .
H31 H 0.700830 0.667989 0.011163 0.165 Uiso 1 1 calc R U . . .
C32 C 0.7329(9) 0.6982(9) 0.1338(8) 0.111(4) Uani 1 1 d . U . . .
H32 H 0.675432 0.763466 0.127514 0.133 Uiso 1 1 calc R U . . .
Br4B Br 0.6049(11) 0.9690(5) 0.0860(4) 0.113(2) Uani 0.661(13) 1 d . . P A 1
Br4A Br 0.5088(14) 1.0195(9) 0.1130(4) 0.085(3) Uani 0.339(13) 1 d . . P A 2


_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 2.4265(8) . ?
Pd1 Br2 2.4308(8) . ?
Pd1 N1 2.090(5) . ?
Pd1 C1 1.948(6) . ?
N1 C5 1.332(6) . ?
N1 C9 1.333(6) . ?
N2 C1 1.333(6) . ?
N2 C2 1.375(7) . ?
N2 C10 1.452(7) . ?
N3 C1 1.337(7) . ?
N3 C3 1.377(7) . ?
N3 C4 1.450(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.313(8) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.372(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.366(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.363(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(8) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.493(8) . ?
C11 C12 1.380(7) . ?
C11 C16 1.360(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.359(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.351(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.381(9) . ?
C16 H16 0.9300 . ?
Pd2 Br3 2.4028(9) . ?
Pd2 N4 2.101(5) . ?
Pd2 C17 1.963(6) . ?
Pd2 Br4B 2.388(3) . ?
Pd2 Br4A 2.490(7) . ?
N4 C21 1.318(7) . ?
N4 C25 1.319(7) . ?
N5 C17 1.336(7) . ?
N5 C19 1.378(7) . ?
N5 C20 1.443(7) . ?
N6 C17 1.342(7) . ?
N6 C18 1.367(6) . ?
N6 C26 1.459(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.321(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.371(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.375(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.349(9) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(8) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.506(9) . ?
C27 C28 1.377(10) . ?
C27 C32 1.364(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(12) . ?
C29 H29 0.9300 . ?
C29 C30 1.341(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.354(15) . ?
C31 H31 0.9300 . ?
C31 C32 1.407(12) . ?
C32 H32 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
Br1 Pd1 Br2 174.26(3) . . ?
N1 Pd1 Br1 91.60(13) . . ?
N1 Pd1 Br2 92.63(13) . . ?
C1 Pd1 Br1 86.72(17) . . ?
C1 Pd1 Br2 89.51(16) . . ?
C1 Pd1 N1 173.4(2) . . ?
C5 N1 Pd1 124.5(4) . . ?
C5 N1 C9 117.1(5) . . ?
C9 N1 Pd1 118.1(4) . . ?
C1 N2 C2 110.1(5) . . ?
C1 N2 C10 124.7(5) . . ?
C2 N2 C10 125.2(6) . . ?
C1 N3 C3 110.4(5) . . ?
C1 N3 C4 125.7(5) . . ?
C3 N3 C4 123.9(6) . . ?
N2 C1 Pd1 130.9(5) . . ?
N2 C1 N3 105.3(5) . . ?
N3 C1 Pd1 123.7(4) . . ?
N2 C2 H2 126.2 . . ?
C3 C2 N2 107.5(6) . . ?
C3 C2 H2 126.2 . . ?
N3 C3 H3 126.7 . . ?
C2 C3 N3 106.6(6) . . ?
C2 C3 H3 126.7 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5 118.8 . . ?
N1 C5 C6 122.4(6) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(7) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 119.0(7) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(6) . . ?
C9 C8 H8 120.9 . . ?
N1 C9 C8 123.7(6) . . ?
N1 C9 H9 118.1 . . ?
C8 C9 H9 118.1 . . ?
N2 C10 H10A 108.8 . . ?
N2 C10 H10B 108.8 . . ?
N2 C10 C11 113.7(5) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C12 C11 C10 120.3(6) . . ?
C16 C11 C10 122.2(6) . . ?
C16 C11 C12 117.5(7) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.7(7) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(7) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(8) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(7) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.9(7) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
Br3 Pd2 Br4A 163.6(3) . . ?
N4 Pd2 Br3 92.78(14) . . ?
N4 Pd2 Br4B 88.36(14) . . ?
N4 Pd2 Br4A 88.63(17) . . ?
C17 Pd2 Br3 91.13(17) . . ?
C17 Pd2 N4 176.0(2) . . ?
C17 Pd2 Br4B 87.91(18) . . ?
C17 Pd2 Br4A 87.4(2) . . ?
Br4B Pd2 Br3 171.3(3) . . ?
C21 N4 Pd2 122.1(5) . . ?
C21 N4 C25 117.5(6) . . ?
C25 N4 Pd2 120.3(5) . . ?
C17 N5 C19 110.1(5) . . ?
C17 N5 C20 125.0(6) . . ?
C19 N5 C20 125.0(6) . . ?
C17 N6 C18 111.4(5) . . ?
C17 N6 C26 125.2(5) . . ?
C18 N6 C26 123.3(6) . . ?
N5 C17 Pd2 126.7(5) . . ?
N5 C17 N6 104.7(5) . . ?
N6 C17 Pd2 128.5(5) . . ?
N6 C18 H18 126.9 . . ?
C19 C18 N6 106.2(6) . . ?
C19 C18 H18 126.9 . . ?
N5 C19 H19 126.2 . . ?
C18 C19 N5 107.7(5) . . ?
C18 C19 H19 126.2 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21 118.2 . . ?
N4 C21 C22 123.6(7) . . ?
C22 C21 H21 118.2 . . ?
C21 C22 H22 121.1 . . ?
C21 C22 C23 117.9(7) . . ?
C23 C22 H22 121.1 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.3(7) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.8(7) . . ?
C25 C24 H24 120.6 . . ?
N4 C25 C24 122.8(7) . . ?
N4 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
N6 C26 H26A 109.0 . . ?
N6 C26 H26B 109.0 . . ?
N6 C26 C27 112.7(6) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C28 C27 C26 121.1(10) . . ?
C32 C27 C26 119.6(10) . . ?
C32 C27 C28 119.2(9) . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(11) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 119.1(15) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 118.4 . . ?
C29 C30 C31 123.2(17) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 H31 121.3 . . ?
C30 C31 C32 117.5(15) . . ?
C32 C31 H31 121.3 . . ?
C27 C32 C31 120.7(12) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?

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 -172.6(5) . . . . ?
Pd1 N1 C9 C8 173.0(5) . . . . ?
N1 C5 C6 C7 0.2(11) . . . . ?
N2 C2 C3 N3 -1.5(7) . . . . ?
N2 C10 C11 C12 -130.0(6) . . . . ?
N2 C10 C11 C16 50.8(10) . . . . ?
C1 N2 C2 C3 0.3(7) . . . . ?
C1 N2 C10 C11 -120.8(7) . . . . ?
C1 N3 C3 C2 2.3(8) . . . . ?
C2 N2 C1 Pd1 -175.4(5) . . . . ?
C2 N2 C1 N3 1.0(7) . . . . ?
C2 N2 C10 C11 60.8(8) . . . . ?
C3 N3 C1 Pd1 174.7(4) . . . . ?
C3 N3 C1 N2 -2.0(7) . . . . ?
C4 N3 C1 Pd1 -3.6(9) . . . . ?
C4 N3 C1 N2 179.7(5) . . . . ?
C4 N3 C3 C2 -179.4(6) . . . . ?
C5 N1 C9 C8 -0.4(9) . . . . ?
C5 C6 C7 C8 -0.6(11) . . . . ?
C6 C7 C8 C9 0.5(11) . . . . ?
C7 C8 C9 N1 0.0(11) . . . . ?
C9 N1 C5 C6 0.3(9) . . . . ?
C10 N2 C1 Pd1 6.0(9) . . . . ?
C10 N2 C1 N3 -177.6(5) . . . . ?
C10 N2 C2 C3 179.0(6) . . . . ?
C10 C11 C12 C13 179.5(6) . . . . ?
C10 C11 C16 C15 179.3(7) . . . . ?
C11 C12 C13 C14 3.4(11) . . . . ?
C12 C11 C16 C15 0.1(12) . . . . ?
C12 C13 C14 C15 -4.2(12) . . . . ?
C13 C14 C15 C16 3.0(13) . . . . ?
C14 C15 C16 C11 -0.9(14) . . . . ?
C16 C11 C12 C13 -1.3(11) . . . . ?
Pd2 N4 C21 C22 -174.3(5) . . . . ?
Pd2 N4 C25 C24 174.3(5) . . . . ?
N4 C21 C22 C23 -1.0(11) . . . . ?
N6 C18 C19 N5 0.1(7) . . . . ?
N6 C26 C27 C28 -132.8(7) . . . . ?
N6 C26 C27 C32 47.8(9) . . . . ?
C17 N5 C19 C18 0.6(7) . . . . ?
C17 N6 C18 C19 -0.8(7) . . . . ?
C17 N6 C26 C27 -115.2(7) . . . . ?
C18 N6 C17 Pd2 -176.9(4) . . . . ?
C18 N6 C17 N5 1.1(7) . . . . ?
C18 N6 C26 C27 61.5(8) . . . . ?
C19 N5 C17 Pd2 177.0(4) . . . . ?
C19 N5 C17 N6 -1.0(7) . . . . ?
C20 N5 C17 Pd2 -3.0(9) . . . . ?
C20 N5 C17 N6 179.0(6) . . . . ?
C20 N5 C19 C18 -179.4(6) . . . . ?
C21 N4 C25 C24 -1.6(10) . . . . ?
C21 C22 C23 C24 0.5(11) . . . . ?
C22 C23 C24 C25 -0.6(12) . . . . ?
C23 C24 C25 N4 1.1(11) . . . . ?
C25 N4 C21 C22 1.5(10) . . . . ?
C26 N6 C17 Pd2 0.1(9) . . . . ?
C26 N6 C17 N5 178.1(5) . . . . ?
C26 N6 C18 C19 -177.8(6) . . . . ?
C26 C27 C28 C29 179.2(7) . . . . ?
C26 C27 C32 C31 -179.0(7) . . . . ?
C27 C28 C29 C30 -0.1(14) . . . . ?
C28 C27 C32 C31 1.5(11) . . . . ?
C28 C29 C30 C31 1.3(18) . . . . ?
C29 C30 C31 C32 -1.1(17) . . . . ?
C30 C31 C32 C27 -0.4(14) . . . . ?
C32 C27 C28 C29 -1.3(11) . . . . ?

_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 1.086
_oxdiff_exptl_absorpt_empirical_full_min 0.837
