# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_namiko207
_database_code_depnum_ccdc_archive 'CCDC 2073777'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H33 Br2 N3 Pd'
_chemical_formula_sum            'C35 H33 Br2 N3 Pd'
_chemical_formula_weight         761.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.9802(13)
_cell_length_b                   11.0510(7)
_cell_length_c                   20.2398(15)
_cell_angle_alpha                90
_cell_angle_beta                 106.685(6)
_cell_angle_gamma                90
_cell_volume                     3209.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    20039
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.096
_shelx_estimated_absorpt_T_min   0.410
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5504
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            36397
_diffrn_reflns_av_unetI/netI     0.2164
_diffrn_reflns_av_R_equivalents  0.2489
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.993
_diffrn_reflns_theta_max         27.956
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7650
_reflns_number_gt                3046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SIR-2019 (Burla et al., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7650
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2310
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1253
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.61142(6) 0.22021(8) 0.19763(4) 0.0378(2) Uani 1 1 d . . . . .
Br1 Br 0.76731(8) 0.30670(13) 0.21817(6) 0.0635(4) Uani 1 1 d . . . . .
Br2 Br 0.45247(10) 0.14879(15) 0.18103(7) 0.0785(5) Uani 1 1 d . . . . .
N1 N 0.5996(5) 0.4202(8) 0.2921(4) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.6227(5) 0.2457(6) 0.3470(4) 0.030(2) Uani 1 1 d . . . . .
N3 N 0.6200(7) 0.1405(10) 0.1054(4) 0.054(3) Uani 1 1 d . . . . .
C1 C 0.6068(6) 0.2984(10) 0.2838(5) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.6107(6) 0.4468(10) 0.3620(5) 0.037(3) Uani 1 1 d . . . . .
C3 C 0.6114(7) 0.5558(9) 0.3960(5) 0.044(3) Uani 1 1 d . . . . .
H3 H 0.602568 0.628412 0.371837 0.052 Uiso 1 1 calc R U . . .
C4 C 0.6258(7) 0.5545(10) 0.4675(5) 0.044(3) Uani 1 1 d . . . . .
C5 C 0.6258(10) 0.6702(11) 0.5058(6) 0.070(4) Uani 1 1 d . . . . .
H5A H 0.605925 0.735323 0.473547 0.106 Uiso 1 1 calc R U . . .
H5B H 0.687542 0.686413 0.534912 0.106 Uiso 1 1 calc R U . . .
H5C H 0.583839 0.663199 0.533687 0.106 Uiso 1 1 calc R U . . .
C6 C 0.6376(7) 0.4406(10) 0.5026(5) 0.042(3) Uani 1 1 d . . . . .
C7 C 0.6560(9) 0.4369(11) 0.5807(5) 0.064(4) Uani 1 1 d . . . . .
H7A H 0.607840 0.480561 0.593149 0.096 Uiso 1 1 calc R U . . .
H7B H 0.715274 0.473500 0.602456 0.096 Uiso 1 1 calc R U . . .
H7C H 0.656479 0.354374 0.595537 0.096 Uiso 1 1 calc R U . . .
C8 C 0.6408(7) 0.3327(10) 0.4685(5) 0.047(3) Uani 1 1 d . . . . .
H8 H 0.652113 0.259901 0.492570 0.056 Uiso 1 1 calc R U . . .
C9 C 0.6264(7) 0.3357(9) 0.3966(4) 0.033(2) Uani 1 1 d . . . . .
C10 C 0.5810(7) 0.5081(10) 0.2365(5) 0.042(3) Uani 1 1 d . . . . .
H10A H 0.579426 0.466727 0.193913 0.051 Uiso 1 1 calc R U . . .
H10B H 0.631795 0.566020 0.245956 0.051 Uiso 1 1 calc R U . . .
C11 C 0.4911(8) 0.5752(10) 0.2267(5) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.4124(7) 0.5217(11) 0.2380(5) 0.050(3) Uani 1 1 d . . . . .
H12 H 0.414925 0.440454 0.250469 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3298(9) 0.5862(12) 0.2312(6) 0.059(3) Uani 1 1 d . . . . .
H13 H 0.278243 0.546992 0.237958 0.071 Uiso 1 1 calc R U . . .
C14 C 0.3243(8) 0.7090(12) 0.2144(5) 0.054(3) Uani 1 1 d . . . . .
C15 C 0.2374(9) 0.7807(13) 0.2151(6) 0.073(4) Uani 1 1 d . . . . .
H15A H 0.248652 0.865462 0.210806 0.110 Uiso 1 1 calc R U . . .
H15B H 0.223178 0.766327 0.257768 0.110 Uiso 1 1 calc R U . . .
H15C H 0.185879 0.755399 0.177286 0.110 Uiso 1 1 calc R U . . .
C16 C 0.4015(9) 0.7619(10) 0.2013(5) 0.055(3) Uani 1 1 d . . . . .
H16 H 0.398466 0.842704 0.188093 0.066 Uiso 1 1 calc R U . . .
C17 C 0.4836(8) 0.6971(10) 0.2074(5) 0.052(3) Uani 1 1 d . . . . .
H17 H 0.534132 0.735771 0.198550 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6371(6) 0.1135(9) 0.3593(5) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.645836 0.079121 0.316967 0.039 Uiso 1 1 calc R U . . .
C19 C 0.7274(7) 0.0918(9) 0.4159(5) 0.038(2) Uani 1 1 d . . . . .
C20 C 0.8091(8) 0.1307(11) 0.4063(6) 0.055(3) Uani 1 1 d . . . . .
H20 H 0.808490 0.165169 0.364241 0.066 Uiso 1 1 calc R U . . .
C21 C 0.8929(9) 0.1201(13) 0.4575(8) 0.074(4) Uani 1 1 d . . . . .
H21 H 0.947726 0.148416 0.450070 0.089 Uiso 1 1 calc R U . . .
C22 C 0.8947(11) 0.0657(15) 0.5215(7) 0.081(5) Uani 1 1 d . . . . .
H22 H 0.949953 0.060321 0.557026 0.098 Uiso 1 1 calc R U . . .
C23 C 0.8143(9) 0.0221(12) 0.5294(6) 0.062(4) Uani 1 1 d . . . . .
H23 H 0.814991 -0.016868 0.570261 0.075 Uiso 1 1 calc R U . . .
C24 C 0.7313(8) 0.0341(10) 0.4782(5) 0.048(3) Uani 1 1 d . . . . .
H24 H 0.676980 0.003316 0.485230 0.057 Uiso 1 1 calc R U . . .
C25 C 0.5500(7) 0.0530(9) 0.3698(4) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.5408(7) -0.0725(10) 0.3594(5) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.586682 -0.114351 0.346099 0.058 Uiso 1 1 calc R U . . .
C27 C 0.4658(8) -0.1351(11) 0.3684(6) 0.056(3) Uani 1 1 d . . . . .
H27 H 0.461260 -0.218270 0.361102 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3976(8) -0.0744(11) 0.3881(5) 0.049(3) Uani 1 1 d . . . . .
H28 H 0.347018 -0.115867 0.395096 0.059 Uiso 1 1 calc R U . . .
C29 C 0.4056(8) 0.0494(12) 0.3973(6) 0.057(3) Uani 1 1 d . . . . .
H29 H 0.359013 0.091507 0.409607 0.068 Uiso 1 1 calc R U . . .
C30 C 0.4809(7) 0.1118(10) 0.3888(6) 0.048(3) Uani 1 1 d . . . . .
H30 H 0.484956 0.195005 0.395998 0.057 Uiso 1 1 calc R U . . .
C31 C 0.6248(9) 0.0198(13) 0.0989(7) 0.067(4) Uani 1 1 d . . . . .
H31 H 0.625303 -0.030385 0.135901 0.081 Uiso 1 1 calc R U . . .
C32 C 0.6291(10) -0.0302(15) 0.0360(8) 0.082(5) Uani 1 1 d . . . . .
H32 H 0.633196 -0.113550 0.031086 0.098 Uiso 1 1 calc R U . . .
C33 C 0.6271(9) 0.0450(19) -0.0172(7) 0.083(5) Uani 1 1 d . . . . .
H33 H 0.626514 0.012104 -0.059603 0.099 Uiso 1 1 calc R U . . .
C34 C 0.6261(10) 0.1680(17) -0.0103(6) 0.083(5) Uani 1 1 d . . . . .
H34 H 0.627394 0.219771 -0.046192 0.099 Uiso 1 1 calc R U . . .
C35 C 0.6229(9) 0.2105(13) 0.0523(6) 0.068(4) Uani 1 1 d . . . . .
H35 H 0.622801 0.293897 0.058339 0.082 Uiso 1 1 calc R U . . .


_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 C1 1.966(10) . ?
Pd1 N3 2.101(9) . ?
Pd1 Br2 2.4385(17) . ?
Pd1 Br1 2.4458(16) . ?
N1 C1 1.364(12) . ?
N1 C2 1.408(12) . ?
N1 C10 1.453(12) . ?
N2 C1 1.362(11) . ?
N2 C9 1.404(11) . ?
N2 C18 1.487(11) . ?
N3 C35 1.336(14) . ?
N3 C31 1.343(15) . ?
C2 C3 1.386(13) . ?
C2 C9 1.399(13) . ?
C3 C4 1.399(14) . ?
C3 H3 0.9300 . ?
C4 C6 1.431(14) . ?
C4 C5 1.496(14) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.386(14) . ?
C6 C7 1.524(13) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.409(12) . ?
C8 H8 0.9300 . ?
C10 C11 1.501(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.395(15) . ?
C11 C17 1.398(14) . ?
C12 C13 1.400(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(17) . ?
C13 H13 0.9300 . ?
C14 C16 1.386(16) . ?
C14 C15 1.528(16) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.398(15) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.521(13) . ?
C18 C25 1.535(13) . ?
C18 H18 0.9800 . ?
C19 C20 1.363(14) . ?
C19 C24 1.399(13) . ?
C20 C21 1.385(15) . ?
C20 H20 0.9300 . ?
C21 C22 1.421(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.348(19) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(14) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.367(14) . ?
C25 C26 1.403(14) . ?
C26 C27 1.376(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.382(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(15) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.406(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.35(2) . ?
C32 H32 0.9300 . ?
C33 C34 1.367(19) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(16) . ?
C34 H34 0.9300 . ?
C35 H35 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
C1 Pd1 N3 178.1(4) . . ?
C1 Pd1 Br2 89.0(3) . . ?
N3 Pd1 Br2 92.8(3) . . ?
C1 Pd1 Br1 87.3(3) . . ?
N3 Pd1 Br1 90.9(3) . . ?
Br2 Pd1 Br1 175.41(7) . . ?
C1 N1 C2 109.8(8) . . ?
C1 N1 C10 124.7(8) . . ?
C2 N1 C10 125.5(8) . . ?
C1 N2 C9 109.2(8) . . ?
C1 N2 C18 123.7(8) . . ?
C9 N2 C18 127.0(7) . . ?
C35 N3 C31 118.7(10) . . ?
C35 N3 Pd1 119.8(9) . . ?
C31 N3 Pd1 121.5(8) . . ?
N2 C1 N1 107.7(8) . . ?
N2 C1 Pd1 127.2(7) . . ?
N1 C1 Pd1 124.6(7) . . ?
C3 C2 C9 122.5(9) . . ?
C3 C2 N1 131.5(10) . . ?
C9 C2 N1 105.9(9) . . ?
C2 C3 C4 118.8(10) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C6 118.9(9) . . ?
C3 C4 C5 120.3(10) . . ?
C6 C4 C5 120.8(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C4 121.7(10) . . ?
C8 C6 C7 118.1(10) . . ?
C4 C6 C7 119.9(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 118.5(10) . . ?
C6 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C2 C9 N2 107.3(8) . . ?
C2 C9 C8 119.4(9) . . ?
N2 C9 C8 133.3(9) . . ?
N1 C10 C11 113.5(9) . . ?
N1 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C17 116.8(11) . . ?
C12 C11 C10 122.5(10) . . ?
C17 C11 C10 120.6(10) . . ?
C11 C12 C13 122.1(12) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 120.6(12) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C16 C14 C13 117.5(11) . . ?
C16 C14 C15 122.9(12) . . ?
C13 C14 C15 119.5(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 121.9(11) . . ?
C14 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C16 C17 C11 121.0(11) . . ?
C16 C17 H17 119.5 . . ?
C11 C17 H17 119.5 . . ?
N2 C18 C19 109.7(7) . . ?
N2 C18 C25 111.3(7) . . ?
C19 C18 C25 115.8(8) . . ?
N2 C18 H18 106.5 . . ?
C19 C18 H18 106.5 . . ?
C25 C18 H18 106.5 . . ?
C20 C19 C24 117.8(10) . . ?
C20 C19 C18 118.9(9) . . ?
C24 C19 C18 123.3(9) . . ?
C19 C20 C21 121.6(11) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 119.5(13) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 118.4(13) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 121.4(13) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 121.1(11) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C30 C25 C26 117.6(9) . . ?
C30 C25 C18 125.0(9) . . ?
C26 C25 C18 117.4(9) . . ?
C27 C26 C25 121.7(10) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C28 C27 C26 119.8(11) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 118.7(11) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 121.5(11) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C25 C30 C29 120.8(10) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
N3 C31 C32 119.8(13) . . ?
N3 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 118.8(15) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 121.8(14) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C35 C34 C33 116.2(14) . . ?
C35 C34 H34 121.9 . . ?
C33 C34 H34 121.9 . . ?
N3 C35 C34 124.5(14) . . ?
N3 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?

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
C9 N2 C1 N1 -0.5(10) . . . . ?
C18 N2 C1 N1 -178.3(7) . . . . ?
C9 N2 C1 Pd1 171.2(7) . . . . ?
C18 N2 C1 Pd1 -6.6(13) . . . . ?
C2 N1 C1 N2 -0.2(10) . . . . ?
C10 N1 C1 N2 -178.9(8) . . . . ?
C2 N1 C1 Pd1 -172.2(6) . . . . ?
C10 N1 C1 Pd1 9.2(13) . . . . ?
C1 N1 C2 C3 178.1(11) . . . . ?
C10 N1 C2 C3 -3.2(17) . . . . ?
C1 N1 C2 C9 0.8(10) . . . . ?
C10 N1 C2 C9 179.4(9) . . . . ?
C9 C2 C3 C4 -1.9(16) . . . . ?
N1 C2 C3 C4 -178.8(10) . . . . ?
C2 C3 C4 C6 -1.1(15) . . . . ?
C2 C3 C4 C5 -179.1(10) . . . . ?
C3 C4 C6 C8 4.0(16) . . . . ?
C5 C4 C6 C8 -178.0(10) . . . . ?
C3 C4 C6 C7 178.3(10) . . . . ?
C5 C4 C6 C7 -3.6(16) . . . . ?
C4 C6 C8 C9 -3.8(16) . . . . ?
C7 C6 C8 C9 -178.3(10) . . . . ?
C3 C2 C9 N2 -178.7(9) . . . . ?
N1 C2 C9 N2 -1.0(10) . . . . ?
C3 C2 C9 C8 2.0(15) . . . . ?
N1 C2 C9 C8 179.7(9) . . . . ?
C1 N2 C9 C2 0.9(10) . . . . ?
C18 N2 C9 C2 178.7(8) . . . . ?
C1 N2 C9 C8 -179.9(11) . . . . ?
C18 N2 C9 C8 -2.1(16) . . . . ?
C6 C8 C9 C2 0.8(15) . . . . ?
C6 C8 C9 N2 -178.2(10) . . . . ?
C1 N1 C10 C11 117.2(10) . . . . ?
C2 N1 C10 C11 -61.2(13) . . . . ?
N1 C10 C11 C12 -33.9(14) . . . . ?
N1 C10 C11 C17 144.2(10) . . . . ?
C17 C11 C12 C13 -0.6(16) . . . . ?
C10 C11 C12 C13 177.6(10) . . . . ?
C11 C12 C13 C14 -1.7(17) . . . . ?
C12 C13 C14 C16 3.3(16) . . . . ?
C12 C13 C14 C15 -173.2(10) . . . . ?
C13 C14 C16 C17 -2.7(16) . . . . ?
C15 C14 C16 C17 173.7(10) . . . . ?
C14 C16 C17 C11 0.4(17) . . . . ?
C12 C11 C17 C16 1.2(15) . . . . ?
C10 C11 C17 C16 -177.0(10) . . . . ?
C1 N2 C18 C19 126.5(9) . . . . ?
C9 N2 C18 C19 -51.0(11) . . . . ?
C1 N2 C18 C25 -104.1(10) . . . . ?
C9 N2 C18 C25 78.4(10) . . . . ?
N2 C18 C19 C20 -60.7(12) . . . . ?
C25 C18 C19 C20 172.4(10) . . . . ?
N2 C18 C19 C24 118.9(10) . . . . ?
C25 C18 C19 C24 -8.1(14) . . . . ?
C24 C19 C20 C21 -3.5(17) . . . . ?
C18 C19 C20 C21 176.0(10) . . . . ?
C19 C20 C21 C22 1.0(19) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C19 0.2(19) . . . . ?
C20 C19 C24 C23 3.0(16) . . . . ?
C18 C19 C24 C23 -176.6(10) . . . . ?
N2 C18 C25 C30 -20.7(13) . . . . ?
C19 C18 C25 C30 105.4(11) . . . . ?
N2 C18 C25 C26 159.6(8) . . . . ?
C19 C18 C25 C26 -74.3(11) . . . . ?
C30 C25 C26 C27 -0.5(15) . . . . ?
C18 C25 C26 C27 179.2(10) . . . . ?
C25 C26 C27 C28 -0.1(17) . . . . ?
C26 C27 C28 C29 1.1(17) . . . . ?
C27 C28 C29 C30 -1.5(17) . . . . ?
C26 C25 C30 C29 0.1(15) . . . . ?
C18 C25 C30 C29 -179.6(10) . . . . ?
C28 C29 C30 C25 0.9(17) . . . . ?
C35 N3 C31 C32 -2.5(18) . . . . ?
Pd1 N3 C31 C32 179.1(10) . . . . ?
N3 C31 C32 C33 -1(2) . . . . ?
C31 C32 C33 C34 3(2) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C31 N3 C35 C34 3(2) . . . . ?
Pd1 N3 C35 C34 -178.2(11) . . . . ?
C33 C34 C35 N3 -1(2) . . . . ?

_refine_diff_density_max         1.063
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_namiko203
_database_code_depnum_ccdc_archive 'CCDC 2073779'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H39 Br2 N3 Pd'
_chemical_formula_sum            'C38 H39 Br2 N3 Pd'
_chemical_formula_weight         803.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3043(7)
_cell_length_b                   11.1447(9)
_cell_length_c                   17.5332(14)
_cell_angle_alpha                91.190(6)
_cell_angle_beta                 104.973(6)
_cell_angle_gamma                103.026(6)
_cell_volume                     1705.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    24749
_cell_measurement_theta_min      1.88
_cell_measurement_theta_max      28.19

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.730
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.530
_exptl_absorpt_coefficient_mu    2.918
_shelx_estimated_absorpt_T_min   0.225
_shelx_estimated_absorpt_T_max   0.307
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.1567
_exptl_absorpt_correction_T_max  0.3154
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            21039
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_av_R_equivalents  0.1482
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.882
_diffrn_reflns_theta_max         27.802
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7945
_reflns_number_gt                4779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SIR-2019 (Burla et al., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)²+1.2546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7945
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.2089
_refine_ls_wR_factor_gt          0.1750
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.31727(6) 0.15245(5) 0.75888(3) 0.04464(17) Uani 1 1 d . . . . .
Br1 Br 0.43191(10) -0.02317(7) 0.78388(6) 0.0667(3) Uani 1 1 d . . . . .
Br2 Br 0.21744(12) 0.33049(9) 0.72092(7) 0.0820(3) Uani 1 1 d . . . . .
N1 N 0.5530(7) 0.2648(5) 0.6800(3) 0.0484(14) Uani 1 1 d . . . . .
N2 N 0.6221(6) 0.3297(5) 0.8056(3) 0.0419(12) Uani 1 1 d . . . . .
N3 N 0.1010(7) 0.0517(6) 0.7693(4) 0.0528(15) Uani 1 1 d . . . . .
C1 C 0.5126(9) 0.2538(6) 0.7488(4) 0.0487(16) Uani 1 1 d . . . . .
C2 C 0.6912(8) 0.3536(6) 0.6931(4) 0.0461(16) Uani 1 1 d . . . . .
C3 C 0.7799(9) 0.4057(6) 0.6432(5) 0.0513(17) Uani 1 1 d . . . . .
H3 H 0.749204 0.380919 0.589340 0.062 Uiso 1 1 calc R U . . .
C4 C 0.9124(9) 0.4935(7) 0.6751(5) 0.0524(18) Uani 1 1 d . . . . .
C5 C 1.0095(10) 0.5493(8) 0.6212(5) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.957837 0.517668 0.567366 0.098 Uiso 1 1 calc R U . . .
H5B H 1.106680 0.527828 0.636547 0.098 Uiso 1 1 calc R U . . .
H5C H 1.025349 0.637583 0.625635 0.098 Uiso 1 1 calc R U . . .
C6 C 0.9622(8) 0.5320(6) 0.7574(5) 0.0476(16) Uani 1 1 d . . . . .
C7 C 1.1122(9) 0.6243(7) 0.7926(6) 0.064(2) Uani 1 1 d . . . . .
H7A H 1.113084 0.658017 0.843575 0.096 Uiso 1 1 calc R U . . .
H7B H 1.124100 0.689714 0.758262 0.096 Uiso 1 1 calc R U . . .
H7C H 1.194898 0.584065 0.798275 0.096 Uiso 1 1 calc R U . . .
C8 C 0.8704(8) 0.4845(6) 0.8058(4) 0.0470(16) Uani 1 1 d . . . . .
H8 H 0.898044 0.511968 0.859239 0.056 Uiso 1 1 calc R U . . .
C9 C 0.7355(8) 0.3945(6) 0.7727(4) 0.0436(15) Uani 1 1 d . . . . .
C10 C 0.4561(10) 0.1884(8) 0.6076(4) 0.061(2) Uani 1 1 d . . . . .
H10A H 0.359412 0.212516 0.591793 0.074 Uiso 1 1 calc R U . . .
H10B H 0.434111 0.102669 0.619543 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5263(9) 0.1983(7) 0.5392(4) 0.0540(18) Uani 1 1 d . . . . .
C12 C 0.4752(10) 0.2703(7) 0.4777(5) 0.060(2) Uani 1 1 d . . . . .
C13 C 0.3484(13) 0.3352(9) 0.4762(7) 0.089(3) Uani 1 1 d . . . . .
H13A H 0.357804 0.403309 0.443736 0.133 Uiso 1 1 calc R U . . .
H13B H 0.355906 0.365321 0.529125 0.133 Uiso 1 1 calc R U . . .
H13C H 0.250940 0.278154 0.454806 0.133 Uiso 1 1 calc R U . . .
C14 C 0.5469(11) 0.2810(8) 0.4155(5) 0.068(2) Uani 1 1 d . . . . .
C15 C 0.5016(15) 0.3578(11) 0.3465(6) 0.106(4) Uani 1 1 d . . . . .
H15A H 0.392113 0.337205 0.325839 0.159 Uiso 1 1 calc R U . . .
H15B H 0.547474 0.340747 0.305573 0.159 Uiso 1 1 calc R U . . .
H15C H 0.536590 0.444045 0.364428 0.159 Uiso 1 1 calc R U . . .
C16 C 0.6615(11) 0.2234(8) 0.4174(5) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.708305 0.232145 0.376264 0.084 Uiso 1 1 calc R U . . .
C17 C 0.7120(11) 0.1524(8) 0.4777(6) 0.068(2) Uani 1 1 d . . . . .
C18 C 0.8456(13) 0.0955(11) 0.4787(8) 0.103(4) Uani 1 1 d . . . . .
H18A H 0.930427 0.132889 0.522969 0.155 Uiso 1 1 calc R U . . .
H18B H 0.875050 0.109280 0.430407 0.155 Uiso 1 1 calc R U . . .
H18C H 0.815909 0.008279 0.483298 0.155 Uiso 1 1 calc R U . . .
C19 C 0.6429(10) 0.1393(7) 0.5401(5) 0.0570(19) Uani 1 1 d . . . . .
C20 C 0.6975(12) 0.0659(8) 0.6086(6) 0.079(3) Uani 1 1 d . . . . .
H20A H 0.615794 0.036225 0.632626 0.119 Uiso 1 1 calc R U . . .
H20B H 0.782866 0.117892 0.647169 0.119 Uiso 1 1 calc R U . . .
H20C H 0.728507 -0.002909 0.589679 0.119 Uiso 1 1 calc R U . . .
C21 C 0.6145(8) 0.3404(6) 0.8889(4) 0.0461(16) Uani 1 1 d . . . . .
H21 H 0.508713 0.299762 0.887439 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7127(9) 0.2651(7) 0.9404(4) 0.0507(17) Uani 1 1 d . . . . .
C23 C 0.8699(12) 0.2981(11) 0.9623(7) 0.094(3) Uani 1 1 d . . . . .
H23 H 0.921511 0.368490 0.944363 0.112 Uiso 1 1 calc R U . . .
C24 C 0.9513(13) 0.2265(12) 1.0111(7) 0.101(4) Uani 1 1 d . . . . .
H24 H 1.057749 0.250382 1.026141 0.121 Uiso 1 1 calc R U . . .
C25 C 0.8790(15) 0.1209(10) 1.0381(7) 0.087(3) Uani 1 1 d . . . . .
H25 H 0.934603 0.070521 1.068352 0.104 Uiso 1 1 calc R U . . .
C26 C 0.7260(16) 0.0933(10) 1.0192(7) 0.103(4) Uani 1 1 d . . . . .
H26 H 0.674451 0.025609 1.039644 0.124 Uiso 1 1 calc R U . . .
C27 C 0.6435(12) 0.1629(9) 0.9702(6) 0.084(3) Uani 1 1 d . . . . .
H27 H 0.537041 0.139446 0.956927 0.101 Uiso 1 1 calc R U . . .
C28 C 0.6365(9) 0.4725(7) 0.9200(5) 0.0543(18) Uani 1 1 d . . . . .
C29 C 0.6984(11) 0.5087(8) 1.0000(5) 0.066(2) Uani 1 1 d . . . . .
H29 H 0.736449 0.453797 1.034303 0.079 Uiso 1 1 calc R U . . .
C30 C 0.7037(13) 0.6258(11) 1.0287(7) 0.092(4) Uani 1 1 d . . . . .
H30 H 0.743598 0.648623 1.082683 0.110 Uiso 1 1 calc R U . . .
C31 C 0.6529(14) 0.7074(10) 0.9808(10) 0.102(4) Uani 1 1 d . . . . .
H31 H 0.660719 0.787030 1.001220 0.122 Uiso 1 1 calc R U . . .
C32 C 0.5886(13) 0.6740(9) 0.9008(8) 0.090(3) Uani 1 1 d . . . . .
H32 H 0.551967 0.730620 0.867495 0.108 Uiso 1 1 calc R U . . .
C33 C 0.5790(11) 0.5561(8) 0.8703(6) 0.069(2) Uani 1 1 d . . . . .
H33 H 0.534042 0.532820 0.816650 0.083 Uiso 1 1 calc R U . . .
C34 C 0.0148(10) 0.1030(8) 0.8035(5) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.053091 0.184361 0.825312 0.075 Uiso 1 1 calc R U . . .
C35 C -0.1274(10) 0.0419(10) 0.8080(6) 0.074(3) Uani 1 1 d . . . . .
H35 H -0.185490 0.081815 0.830926 0.089 Uiso 1 1 calc R U . . .
C36 C -0.1818(11) -0.0772(9) 0.7786(6) 0.077(3) Uani 1 1 d . . . . .
H36 H -0.277348 -0.121042 0.781974 0.092 Uiso 1 1 calc R U . . .
C37 C -0.0972(11) -0.1316(9) 0.7446(7) 0.081(3) Uani 1 1 d . . . . .
H37 H -0.133680 -0.213693 0.723988 0.098 Uiso 1 1 calc R U . . .
C38 C 0.0456(10) -0.0652(8) 0.7402(6) 0.067(2) Uani 1 1 d . . . . .
H38 H 0.103663 -0.103582 0.716230 0.080 Uiso 1 1 calc R U . . .


_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 C1 1.965(8) . ?
Pd1 N3 2.127(6) . ?
Pd1 Br2 2.4102(10) . ?
Pd1 Br1 2.4281(9) . ?
N1 C1 1.353(9) . ?
N1 C2 1.396(9) . ?
N1 C10 1.472(9) . ?
N2 C1 1.341(9) . ?
N2 C9 1.399(8) . ?
N2 C21 1.484(8) . ?
N3 C38 1.325(10) . ?
N3 C34 1.330(10) . ?
C2 C9 1.384(10) . ?
C2 C3 1.401(9) . ?
C3 C4 1.366(10) . ?
C3 H3 0.9300 . ?
C4 C6 1.421(11) . ?
C4 C5 1.519(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.385(9) . ?
C6 C7 1.506(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.397(10) . ?
C8 H8 0.9300 . ?
C10 C11 1.501(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C19 1.386(11) . ?
C11 C12 1.406(11) . ?
C12 C14 1.411(12) . ?
C12 C13 1.512(13) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C16 1.357(13) . ?
C14 C15 1.523(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.382(13) . ?
C16 H16 0.9300 . ?
C17 C19 1.401(12) . ?
C17 C18 1.514(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.511(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C28 1.509(10) . ?
C21 C22 1.519(10) . ?
C21 H21 0.9800 . ?
C22 C27 1.361(11) . ?
C22 C23 1.372(12) . ?
C23 C24 1.381(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.336(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.373(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.384(11) . ?
C28 C33 1.390(12) . ?
C29 C30 1.375(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.333(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.381(17) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(12) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.368(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.348(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.337(13) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(12) . ?
C37 H37 0.9300 . ?
C38 H38 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
C1 Pd1 N3 176.8(2) . . ?
C1 Pd1 Br2 85.32(19) . . ?
N3 Pd1 Br2 91.57(17) . . ?
C1 Pd1 Br1 89.92(19) . . ?
N3 Pd1 Br1 93.23(17) . . ?
Br2 Pd1 Br1 173.05(4) . . ?
C1 N1 C2 108.8(6) . . ?
C1 N1 C10 120.4(6) . . ?
C2 N1 C10 130.8(6) . . ?
C1 N2 C9 109.3(6) . . ?
C1 N2 C21 122.7(6) . . ?
C9 N2 C21 128.0(6) . . ?
C38 N3 C34 117.4(7) . . ?
C38 N3 Pd1 120.6(6) . . ?
C34 N3 Pd1 122.0(5) . . ?
N2 C1 N1 108.5(6) . . ?
N2 C1 Pd1 126.9(5) . . ?
N1 C1 Pd1 124.4(5) . . ?
C9 C2 N1 106.8(6) . . ?
C9 C2 C3 119.9(7) . . ?
N1 C2 C3 133.2(7) . . ?
C4 C3 C2 118.9(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C6 121.5(7) . . ?
C3 C4 C5 118.9(7) . . ?
C6 C4 C5 119.6(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C4 119.4(7) . . ?
C8 C6 C7 119.6(7) . . ?
C4 C6 C7 121.1(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 118.5(7) . . ?
C6 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C2 C9 C8 121.7(6) . . ?
C2 C9 N2 106.5(6) . . ?
C8 C9 N2 131.8(6) . . ?
N1 C10 C11 114.1(6) . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C19 C11 C12 122.1(8) . . ?
C19 C11 C10 118.8(8) . . ?
C12 C11 C10 119.0(8) . . ?
C11 C12 C14 117.6(8) . . ?
C11 C12 C13 122.6(8) . . ?
C14 C12 C13 119.8(8) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C12 119.6(8) . . ?
C16 C14 C15 118.5(9) . . ?
C12 C14 C15 121.9(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 C17 123.0(8) . . ?
C14 C16 H16 118.5 . . ?
C17 C16 H16 118.5 . . ?
C16 C17 C19 118.9(8) . . ?
C16 C17 C18 120.6(9) . . ?
C19 C17 C18 120.4(10) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 C17 118.7(8) . . ?
C11 C19 C20 120.4(8) . . ?
C17 C19 C20 120.8(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C28 112.6(6) . . ?
N2 C21 C22 111.1(6) . . ?
C28 C21 C22 116.3(6) . . ?
N2 C21 H21 105.2 . . ?
C28 C21 H21 105.2 . . ?
C22 C21 H21 105.2 . . ?
C27 C22 C23 117.4(8) . . ?
C27 C22 C21 119.2(8) . . ?
C23 C22 C21 123.3(7) . . ?
C22 C23 C24 119.9(10) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 121.7(11) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 117.5(10) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C25 C26 C27 121.3(10) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C22 C27 C26 122.0(10) . . ?
C22 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
C29 C28 C33 118.6(8) . . ?
C29 C28 C21 120.6(7) . . ?
C33 C28 C21 120.3(7) . . ?
C30 C29 C28 120.0(10) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 121.4(11) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C32 120.1(10) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 119.9(11) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 119.9(10) . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
N3 C34 C35 123.2(8) . . ?
N3 C34 H34 118.4 . . ?
C35 C34 H34 118.4 . . ?
C36 C35 C34 118.8(9) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C37 C36 C35 119.4(9) . . ?
C37 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C36 C37 C38 119.7(9) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
N3 C38 C37 121.5(9) . . ?
N3 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?

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
C9 N2 C1 N1 1.4(7) . . . . ?
C21 N2 C1 N1 -179.7(6) . . . . ?
C9 N2 C1 Pd1 -173.9(5) . . . . ?
C21 N2 C1 Pd1 5.0(9) . . . . ?
C2 N1 C1 N2 -1.7(8) . . . . ?
C10 N1 C1 N2 177.8(6) . . . . ?
C2 N1 C1 Pd1 173.8(5) . . . . ?
C10 N1 C1 Pd1 -6.7(9) . . . . ?
C1 N1 C2 C9 1.2(8) . . . . ?
C10 N1 C2 C9 -178.2(7) . . . . ?
C1 N1 C2 C3 -176.2(8) . . . . ?
C10 N1 C2 C3 4.4(13) . . . . ?
C9 C2 C3 C4 2.3(11) . . . . ?
N1 C2 C3 C4 179.4(7) . . . . ?
C2 C3 C4 C6 0.6(11) . . . . ?
C2 C3 C4 C5 179.4(7) . . . . ?
C3 C4 C6 C8 -3.6(10) . . . . ?
C5 C4 C6 C8 177.5(7) . . . . ?
C3 C4 C6 C7 177.0(7) . . . . ?
C5 C4 C6 C7 -1.9(10) . . . . ?
C4 C6 C8 C9 3.7(10) . . . . ?
C7 C6 C8 C9 -176.9(6) . . . . ?
N1 C2 C9 C8 -180.0(6) . . . . ?
C3 C2 C9 C8 -2.2(10) . . . . ?
N1 C2 C9 N2 -0.4(7) . . . . ?
C3 C2 C9 N2 177.5(6) . . . . ?
C6 C8 C9 C2 -0.9(10) . . . . ?
C6 C8 C9 N2 179.6(7) . . . . ?
C1 N2 C9 C2 -0.6(7) . . . . ?
C21 N2 C9 C2 -179.4(6) . . . . ?
C1 N2 C9 C8 178.9(7) . . . . ?
C21 N2 C9 C8 0.2(11) . . . . ?
C1 N1 C10 C11 -172.0(7) . . . . ?
C2 N1 C10 C11 7.4(12) . . . . ?
N1 C10 C11 C19 75.0(9) . . . . ?
N1 C10 C11 C12 -103.0(8) . . . . ?
C19 C11 C12 C14 0.1(11) . . . . ?
C10 C11 C12 C14 178.1(7) . . . . ?
C19 C11 C12 C13 -179.9(8) . . . . ?
C10 C11 C12 C13 -2.0(12) . . . . ?
C11 C12 C14 C16 -0.6(12) . . . . ?
C13 C12 C14 C16 179.5(8) . . . . ?
C11 C12 C14 C15 -179.3(8) . . . . ?
C13 C12 C14 C15 0.8(13) . . . . ?
C12 C14 C16 C17 0.7(13) . . . . ?
C15 C14 C16 C17 179.5(9) . . . . ?
C14 C16 C17 C19 -0.4(13) . . . . ?
C14 C16 C17 C18 -177.0(9) . . . . ?
C12 C11 C19 C17 0.2(12) . . . . ?
C10 C11 C19 C17 -177.8(7) . . . . ?
C12 C11 C19 C20 178.2(8) . . . . ?
C10 C11 C19 C20 0.2(11) . . . . ?
C16 C17 C19 C11 -0.1(12) . . . . ?
C18 C17 C19 C11 176.5(8) . . . . ?
C16 C17 C19 C20 -178.0(8) . . . . ?
C18 C17 C19 C20 -1.5(13) . . . . ?
C1 N2 C21 C28 -127.8(7) . . . . ?
C9 N2 C21 C28 50.8(9) . . . . ?
C1 N2 C21 C22 99.7(7) . . . . ?
C9 N2 C21 C22 -81.7(8) . . . . ?
N2 C21 C22 C27 -111.5(8) . . . . ?
C28 C21 C22 C27 118.0(9) . . . . ?
N2 C21 C22 C23 72.0(10) . . . . ?
C28 C21 C22 C23 -58.6(11) . . . . ?
C27 C22 C23 C24 1.6(17) . . . . ?
C21 C22 C23 C24 178.3(10) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 -4(2) . . . . ?
C24 C25 C26 C27 4(2) . . . . ?
C23 C22 C27 C26 -1.1(16) . . . . ?
C21 C22 C27 C26 -177.9(10) . . . . ?
C25 C26 C27 C22 -2(2) . . . . ?
N2 C21 C28 C29 -151.7(7) . . . . ?
C22 C21 C28 C29 -21.8(10) . . . . ?
N2 C21 C28 C33 35.7(10) . . . . ?
C22 C21 C28 C33 165.6(7) . . . . ?
C33 C28 C29 C30 -0.7(13) . . . . ?
C21 C28 C29 C30 -173.5(8) . . . . ?
C28 C29 C30 C31 -1.3(16) . . . . ?
C29 C30 C31 C32 2.1(17) . . . . ?
C30 C31 C32 C33 -0.9(17) . . . . ?
C31 C32 C33 C28 -1.2(15) . . . . ?
C29 C28 C33 C32 2.0(13) . . . . ?
C21 C28 C33 C32 174.7(8) . . . . ?
C38 N3 C34 C35 -1.5(13) . . . . ?
Pd1 N3 C34 C35 177.2(7) . . . . ?
N3 C34 C35 C36 2.0(15) . . . . ?
C34 C35 C36 C37 -1.3(15) . . . . ?
C35 C36 C37 C38 0.2(16) . . . . ?
C34 N3 C38 C37 0.4(13) . . . . ?
Pd1 N3 C38 C37 -178.4(7) . . . . ?
C36 C37 C38 N3 0.3(16) . . . . ?

_refine_diff_density_max         1.170
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_namiko208
_database_code_depnum_ccdc_archive 'CCDC 2073780'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-03-28 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H37 Br2 N3 O3 Pd'
_chemical_formula_sum            'C37 H37 Br2 N3 O3 Pd'
_chemical_formula_weight         837.91

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.9557(9)
_cell_length_b                   16.6440(8)
_cell_length_c                   18.4136(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.908(6)
_cell_angle_gamma                90
_cell_volume                     3505.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    71823
_cell_measurement_theta_min      1.68
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.848
_shelx_estimated_absorpt_T_min   0.342
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2890
_exptl_absorpt_correction_T_max  0.7055
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            54952
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.683
_diffrn_reflns_theta_max         27.737
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8206
_reflns_number_gt                6602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       X-AREA
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_structure_solution    'SIR-2019 (Burla et al., 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+1.4598P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8206
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.84497(2) 0.48564(2) 0.68819(2) 0.03909(8) Uani 1 1 d . . . . .
Br1 Br 0.79162(4) 0.44181(3) 0.55644(2) 0.05841(13) Uani 1 1 d . . . . .
Br2 Br 0.88661(4) 0.53521(3) 0.81599(2) 0.06376(14) Uani 1 1 d . . . . .
O1 O 0.5287(3) 0.5156(2) 0.89252(17) 0.0718(9) Uani 1 1 d . . . . .
O2 O 0.2979(3) 0.5033(2) 0.8428(2) 0.0743(10) Uani 1 1 d . . . . .
O3 O 0.1827(3) 0.5149(3) 0.69370(19) 0.0767(10) Uani 1 1 d . . . . .
N1 N 0.6295(2) 0.58091(19) 0.62985(17) 0.0410(7) Uani 1 1 d . . . . .
N2 N 0.7833(2) 0.65547(18) 0.64188(16) 0.0390(6) Uani 1 1 d . . . . .
N3 N 0.9496(3) 0.3828(2) 0.72466(19) 0.0496(8) Uani 1 1 d . . . . .
C1 C 0.7475(3) 0.5809(2) 0.65272(18) 0.0371(7) Uani 1 1 d . . . . .
C2 C 0.5889(3) 0.6562(2) 0.6005(2) 0.0411(8) Uani 1 1 d . . . . .
C3 C 0.4764(3) 0.6842(3) 0.5668(2) 0.0482(9) Uani 1 1 d . . . . .
H3 H 0.411819 0.651409 0.562447 0.058 Uiso 1 1 calc R U . . .
C4 C 0.4629(3) 0.7623(3) 0.5398(2) 0.0510(10) Uani 1 1 d . . . . .
C5 C 0.3413(4) 0.7941(3) 0.5025(3) 0.0741(14) Uani 1 1 d . . . . .
H5A H 0.285138 0.752221 0.500100 0.111 Uiso 1 1 calc R U . . .
H5B H 0.335957 0.812103 0.452061 0.111 Uiso 1 1 calc R U . . .
H5C H 0.325534 0.838255 0.531625 0.111 Uiso 1 1 calc R U . . .
C6 C 0.5618(4) 0.8120(2) 0.5482(2) 0.0494(9) Uani 1 1 d . . . . .
C7 C 0.5468(4) 0.8952(3) 0.5164(3) 0.0685(13) Uani 1 1 d . . . . .
H7A H 0.621717 0.920858 0.527131 0.103 Uiso 1 1 calc R U . . .
H7B H 0.497335 0.925374 0.539157 0.103 Uiso 1 1 calc R U . . .
H7C H 0.511599 0.892780 0.462467 0.103 Uiso 1 1 calc R U . . .
C8 C 0.6732(3) 0.7829(2) 0.5827(2) 0.0486(9) Uani 1 1 d . . . . .
H8 H 0.738309 0.815612 0.588585 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6857(3) 0.7041(2) 0.60832(19) 0.0405(8) Uani 1 1 d . . . . .
C10 C 0.5542(3) 0.5118(3) 0.6290(2) 0.0499(9) Uani 1 1 d . . . . .
H10A H 0.601920 0.463607 0.638545 0.060 Uiso 1 1 calc R U . . .
H10B H 0.499222 0.506899 0.578747 0.060 Uiso 1 1 calc R U . . .
C11 C 0.4866(3) 0.5166(2) 0.6867(2) 0.0468(8) Uani 1 1 d . . . . .
C12 C 0.5451(3) 0.5166(3) 0.7632(2) 0.0507(9) Uani 1 1 d . . . . .
H12 H 0.626329 0.517145 0.779734 0.061 Uiso 1 1 calc R U . . .
C13 C 0.4813(4) 0.5157(3) 0.8156(2) 0.0531(9) Uani 1 1 d . . . . .
C14 C 0.6515(5) 0.5162(4) 0.9213(3) 0.0873(17) Uani 1 1 d . . . . .
H14A H 0.682625 0.468464 0.905258 0.131 Uiso 1 1 calc R U . . .
H14B H 0.673600 0.518006 0.975744 0.131 Uiso 1 1 calc R U . . .
H14C H 0.681956 0.562607 0.902515 0.131 Uiso 1 1 calc R U . . .
C15 C 0.3600(4) 0.5131(3) 0.7904(2) 0.0549(10) Uani 1 1 d . . . . .
C16 C 0.2543(6) 0.5743(5) 0.8652(4) 0.108(2) Uani 1 1 d . . . . .
H16A H 0.318316 0.608281 0.891279 0.162 Uiso 1 1 calc R U . . .
H16B H 0.208087 0.561599 0.898371 0.162 Uiso 1 1 calc R U . . .
H16C H 0.206749 0.601771 0.821118 0.162 Uiso 1 1 calc R U . . .
C17 C 0.3021(3) 0.5147(3) 0.7135(2) 0.0563(10) Uani 1 1 d . . . . .
C18 C 0.1211(4) 0.5132(4) 0.6166(3) 0.0825(17) Uani 1 1 d . . . . .
H18A H 0.136330 0.561629 0.592760 0.124 Uiso 1 1 calc R U . . .
H18B H 0.038873 0.509152 0.610866 0.124 Uiso 1 1 calc R U . . .
H18C H 0.145698 0.467674 0.593109 0.124 Uiso 1 1 calc R U . . .
C19 C 0.3655(3) 0.5164(3) 0.6616(2) 0.0505(9) Uani 1 1 d . . . . .
H19 H 0.327012 0.517547 0.609821 0.061 Uiso 1 1 calc R U . . .
C20 C 0.9078(3) 0.6785(2) 0.6606(2) 0.0422(8) Uani 1 1 d . . . . .
H20 H 0.951675 0.627895 0.668850 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9350(3) 0.7186(2) 0.5933(2) 0.0445(8) Uani 1 1 d . . . . .
C22 C 0.9192(4) 0.6755(3) 0.5272(2) 0.0601(11) Uani 1 1 d . . . . .
H22 H 0.888172 0.623867 0.523327 0.072 Uiso 1 1 calc R U . . .
C23 C 0.9495(5) 0.7087(4) 0.4664(3) 0.0740(14) Uani 1 1 d . . . . .
H23 H 0.939375 0.679074 0.422107 0.089 Uiso 1 1 calc R U . . .
C24 C 0.9939(5) 0.7844(4) 0.4714(3) 0.0807(16) Uani 1 1 d . . . . .
H24 H 1.015277 0.806007 0.430748 0.097 Uiso 1 1 calc R U . . .
C25 C 1.0073(5) 0.8287(3) 0.5354(3) 0.0815(16) Uani 1 1 d . . . . .
H25 H 1.035926 0.880867 0.538110 0.098 Uiso 1 1 calc R U . . .
C26 C 0.9781(4) 0.7958(3) 0.5964(3) 0.0637(12) Uani 1 1 d . . . . .
H26 H 0.987637 0.826224 0.640215 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9508(3) 0.7249(2) 0.7347(2) 0.0470(9) Uani 1 1 d . . . . .
C28 C 1.0701(4) 0.7327(4) 0.7672(3) 0.0758(15) Uani 1 1 d . . . . .
H28 H 1.120781 0.711227 0.742354 0.091 Uiso 1 1 calc R U . . .
C29 C 1.1156(5) 0.7717(4) 0.8356(3) 0.0920(19) Uani 1 1 d . . . . .
H29 H 1.196173 0.776107 0.856154 0.110 Uiso 1 1 calc R U . . .
C30 C 1.0447(5) 0.8032(3) 0.8728(3) 0.0770(15) Uani 1 1 d . . . . .
H30 H 1.075596 0.829132 0.919025 0.092 Uiso 1 1 calc R U . . .
C31 C 0.9270(5) 0.7968(3) 0.8418(3) 0.0688(13) Uani 1 1 d . . . . .
H31 H 0.877298 0.818551 0.867213 0.083 Uiso 1 1 calc R U . . .
C32 C 0.8799(4) 0.7583(3) 0.7727(2) 0.0579(11) Uani 1 1 d . . . . .
H32 H 0.799170 0.755166 0.752160 0.069 Uiso 1 1 calc R U . . .
C33 C 1.0604(4) 0.3894(3) 0.7691(3) 0.0651(12) Uani 1 1 d . . . . .
H33 H 1.089899 0.440072 0.785468 0.078 Uiso 1 1 calc R U . . .
C34 C 1.1318(5) 0.3232(4) 0.7913(3) 0.0891(19) Uani 1 1 d . . . . .
H34 H 1.209344 0.329861 0.819843 0.107 Uiso 1 1 calc R U . . .
C35 C 1.0888(7) 0.2491(4) 0.7716(4) 0.103(2) Uani 1 1 d . . . . .
H35 H 1.135075 0.203884 0.787780 0.123 Uiso 1 1 calc R U . . .
C36 C 0.9766(7) 0.2415(3) 0.7276(4) 0.0892(18) Uani 1 1 d . . . . .
H36 H 0.945126 0.190826 0.713300 0.107 Uiso 1 1 calc R U . . .
C37 C 0.9095(5) 0.3092(3) 0.7043(3) 0.0665(12) Uani 1 1 d . . . . .
H37 H 0.833270 0.303137 0.673104 0.080 Uiso 1 1 calc R U . . .


_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 C1 1.964(3) . ?
Pd1 N3 2.111(3) . ?
Pd1 Br2 2.4052(5) . ?
Pd1 Br1 2.4339(5) . ?
O1 C13 1.365(5) . ?
O1 C14 1.409(6) . ?
O2 C15 1.388(5) . ?
O2 C16 1.400(8) . ?
O3 C17 1.366(5) . ?
O3 C18 1.397(6) . ?
N1 C1 1.349(4) . ?
N1 C2 1.395(5) . ?
N1 C10 1.458(5) . ?
N2 C1 1.346(5) . ?
N2 C9 1.407(4) . ?
N2 C20 1.477(4) . ?
N3 C37 1.330(6) . ?
N3 C33 1.344(5) . ?
C2 C9 1.378(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.414(6) . ?
C4 C5 1.512(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.385(5) . ?
C6 C7 1.494(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9300 . ?
C10 C11 1.513(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.379(6) . ?
C11 C19 1.386(5) . ?
C12 C13 1.392(6) . ?
C12 H12 0.9300 . ?
C13 C15 1.389(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.384(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C19 1.383(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19 0.9300 . ?
C20 C27 1.522(5) . ?
C20 C21 1.524(5) . ?
C20 H20 0.9800 . ?
C21 C22 1.378(6) . ?
C21 C26 1.380(6) . ?
C22 C23 1.388(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.383(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.365(6) . ?
C27 C28 1.383(6) . ?
C28 C29 1.381(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.341(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.361(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.346(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.356(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.377(7) . ?
C36 H36 0.9300 . ?
C37 H37 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
C1 Pd1 N3 179.17(14) . . ?
C1 Pd1 Br2 88.99(10) . . ?
N3 Pd1 Br2 91.83(9) . . ?
C1 Pd1 Br1 87.27(10) . . ?
N3 Pd1 Br1 91.91(10) . . ?
Br2 Pd1 Br1 176.09(2) . . ?
C13 O1 C14 117.6(4) . . ?
C15 O2 C16 115.1(5) . . ?
C17 O3 C18 118.2(4) . . ?
C1 N1 C2 109.6(3) . . ?
C1 N1 C10 126.1(3) . . ?
C2 N1 C10 124.1(3) . . ?
C1 N2 C9 109.7(3) . . ?
C1 N2 C20 123.1(3) . . ?
C9 N2 C20 127.2(3) . . ?
C37 N3 C33 117.3(4) . . ?
C37 N3 Pd1 121.7(3) . . ?
C33 N3 Pd1 121.0(3) . . ?
N2 C1 N1 107.6(3) . . ?
N2 C1 Pd1 127.6(3) . . ?
N1 C1 Pd1 124.7(3) . . ?
C9 C2 C3 121.8(4) . . ?
C9 C2 N1 107.0(3) . . ?
C3 C2 N1 131.1(4) . . ?
C4 C3 C2 118.2(4) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C6 120.2(3) . . ?
C3 C4 C5 119.3(4) . . ?
C6 C4 C5 120.5(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C4 120.5(4) . . ?
C8 C6 C7 119.6(4) . . ?
C4 C6 C7 119.9(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 118.7(4) . . ?
C6 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C2 C9 C8 120.5(3) . . ?
C2 C9 N2 106.0(3) . . ?
C8 C9 N2 133.4(3) . . ?
N1 C10 C11 113.9(3) . . ?
N1 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C19 120.7(4) . . ?
C12 C11 C10 120.2(3) . . ?
C19 C11 C10 119.0(4) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
O1 C13 C15 115.1(4) . . ?
O1 C13 C12 125.0(4) . . ?
C15 C13 C12 119.9(4) . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 O2 120.3(4) . . ?
C17 C15 C13 120.3(4) . . ?
O2 C15 C13 119.3(4) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C19 123.8(4) . . ?
O3 C17 C15 116.5(4) . . ?
C19 C17 C15 119.7(4) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C11 119.9(4) . . ?
C17 C19 H19 120.0 . . ?
C11 C19 H19 120.0 . . ?
N2 C20 C27 113.3(3) . . ?
N2 C20 C21 111.3(3) . . ?
C27 C20 C21 114.2(3) . . ?
N2 C20 H20 105.7 . . ?
C27 C20 H20 105.7 . . ?
C21 C20 H20 105.7 . . ?
C22 C21 C26 118.4(4) . . ?
C22 C21 C20 118.9(4) . . ?
C26 C21 C20 122.7(4) . . ?
C21 C22 C23 120.3(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.9(5) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C32 C27 C28 117.2(4) . . ?
C32 C27 C20 124.6(3) . . ?
C28 C27 C20 118.2(4) . . ?
C29 C28 C27 121.4(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.0(5) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C30 C31 C32 121.0(5) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C27 C32 C31 120.7(4) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
N3 C33 C34 122.0(5) . . ?
N3 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 118.7(5) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C35 C36 C37 119.7(6) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
N3 C37 C36 122.4(5) . . ?
N3 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?

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
C9 N2 C1 N1 -2.3(4) . . . . ?
C20 N2 C1 N1 179.9(3) . . . . ?
C9 N2 C1 Pd1 173.6(2) . . . . ?
C20 N2 C1 Pd1 -4.1(5) . . . . ?
C2 N1 C1 N2 2.7(4) . . . . ?
C10 N1 C1 N2 177.6(3) . . . . ?
C2 N1 C1 Pd1 -173.4(2) . . . . ?
C10 N1 C1 Pd1 1.5(5) . . . . ?
C1 N1 C2 C9 -2.0(4) . . . . ?
C10 N1 C2 C9 -177.1(3) . . . . ?
C1 N1 C2 C3 176.2(4) . . . . ?
C10 N1 C2 C3 1.1(6) . . . . ?
C9 C2 C3 C4 0.7(6) . . . . ?
N1 C2 C3 C4 -177.2(4) . . . . ?
C2 C3 C4 C6 -1.3(6) . . . . ?
C2 C3 C4 C5 179.7(4) . . . . ?
C3 C4 C6 C8 0.7(6) . . . . ?
C5 C4 C6 C8 179.7(4) . . . . ?
C3 C4 C6 C7 177.8(4) . . . . ?
C5 C4 C6 C7 -3.2(6) . . . . ?
C4 C6 C8 C9 0.4(6) . . . . ?
C7 C6 C8 C9 -176.7(4) . . . . ?
C3 C2 C9 C8 0.4(6) . . . . ?
N1 C2 C9 C8 178.8(3) . . . . ?
C3 C2 C9 N2 -177.8(3) . . . . ?
N1 C2 C9 N2 0.6(4) . . . . ?
C6 C8 C9 C2 -1.0(6) . . . . ?
C6 C8 C9 N2 176.7(4) . . . . ?
C1 N2 C9 C2 1.1(4) . . . . ?
C20 N2 C9 C2 178.7(3) . . . . ?
C1 N2 C9 C8 -176.8(4) . . . . ?
C20 N2 C9 C8 0.8(7) . . . . ?
C1 N1 C10 C11 111.0(4) . . . . ?
C2 N1 C10 C11 -74.7(5) . . . . ?
N1 C10 C11 C12 -64.3(5) . . . . ?
N1 C10 C11 C19 119.2(4) . . . . ?
C19 C11 C12 C13 0.6(6) . . . . ?
C10 C11 C12 C13 -175.8(4) . . . . ?
C14 O1 C13 C15 178.5(5) . . . . ?
C14 O1 C13 C12 -0.2(7) . . . . ?
C11 C12 C13 O1 -180.0(4) . . . . ?
C11 C12 C13 C15 1.3(7) . . . . ?
C16 O2 C15 C17 -86.5(6) . . . . ?
C16 O2 C15 C13 98.0(6) . . . . ?
O1 C13 C15 C17 178.6(4) . . . . ?
C12 C13 C15 C17 -2.5(7) . . . . ?
O1 C13 C15 O2 -5.9(7) . . . . ?
C12 C13 C15 O2 172.9(4) . . . . ?
C18 O3 C17 C19 3.0(8) . . . . ?
C18 O3 C17 C15 -177.5(5) . . . . ?
O2 C15 C17 O3 6.9(7) . . . . ?
C13 C15 C17 O3 -177.7(4) . . . . ?
O2 C15 C17 C19 -173.6(4) . . . . ?
C13 C15 C17 C19 1.8(7) . . . . ?
O3 C17 C19 C11 179.6(4) . . . . ?
C15 C17 C19 C11 0.1(7) . . . . ?
C12 C11 C19 C17 -1.3(7) . . . . ?
C10 C11 C19 C17 175.1(4) . . . . ?
C1 N2 C20 C27 -101.9(4) . . . . ?
C9 N2 C20 C27 80.8(4) . . . . ?
C1 N2 C20 C21 127.8(4) . . . . ?
C9 N2 C20 C21 -49.5(5) . . . . ?
N2 C20 C21 C22 -61.8(5) . . . . ?
C27 C20 C21 C22 168.4(4) . . . . ?
N2 C20 C21 C26 120.2(4) . . . . ?
C27 C20 C21 C26 -9.7(5) . . . . ?
C26 C21 C22 C23 1.8(7) . . . . ?
C20 C21 C22 C23 -176.3(4) . . . . ?
C21 C22 C23 C24 -0.6(8) . . . . ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C22 C21 C26 C25 -1.4(7) . . . . ?
C20 C21 C26 C25 176.7(4) . . . . ?
C24 C25 C26 C21 -0.3(9) . . . . ?
N2 C20 C27 C32 -13.8(6) . . . . ?
C21 C20 C27 C32 115.0(4) . . . . ?
N2 C20 C27 C28 164.7(4) . . . . ?
C21 C20 C27 C28 -66.5(5) . . . . ?
C32 C27 C28 C29 0.8(8) . . . . ?
C20 C27 C28 C29 -177.8(5) . . . . ?
C27 C28 C29 C30 0.0(10) . . . . ?
C28 C29 C30 C31 -0.5(10) . . . . ?
C29 C30 C31 C32 0.0(9) . . . . ?
C28 C27 C32 C31 -1.3(7) . . . . ?
C20 C27 C32 C31 177.3(4) . . . . ?
C30 C31 C32 C27 0.9(8) . . . . ?
C37 N3 C33 C34 1.9(7) . . . . ?
Pd1 N3 C33 C34 -177.5(4) . . . . ?
N3 C33 C34 C35 -3.5(9) . . . . ?
C33 C34 C35 C36 2.4(10) . . . . ?
C34 C35 C36 C37 0.0(10) . . . . ?
C33 N3 C37 C36 0.6(7) . . . . ?
Pd1 N3 C37 C36 -180.0(4) . . . . ?
C35 C36 C37 N3 -1.6(9) . . . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.084

