# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_db24
_database_code_depnum_ccdc_archive 'CCDC 2294603'
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2023-09-12 deposited with the CCDC.	2023-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H40 Br2 N4 O Pd'
_chemical_formula_sum            'C31 H40 Br2 N4 O Pd'
_chemical_formula_weight         750.89

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   24.7681(12)
_cell_length_b                   15.3486(11)
_cell_length_c                   17.0756(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.464(4)
_cell_angle_gamma                90
_cell_volume                     6383.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2380
_cell_measurement_theta_min      1.54
_cell_measurement_theta_max      26.92

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    3.115
_shelx_estimated_absorpt_T_min   0.252
_shelx_estimated_absorpt_T_max   0.670
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3240
_exptl_absorpt_correction_T_max  0.6781
_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            23981
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.568
_diffrn_reflns_theta_max         26.827
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6796
_reflns_number_gt                3840
_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    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (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)+(0.0366P)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         6796
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_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 0.71499(2) 0.49160(2) 0.62345(2) 0.04047(11) Uani 1 1 d . . . . .
Br1 Br 0.71694(2) 0.49198(4) 0.76692(3) 0.06114(16) Uani 1 1 d . . . . .
Br2 Br 0.71994(2) 0.50334(3) 0.48201(3) 0.05549(15) Uani 1 1 d . . . . .
O1 O 0.94942(18) 0.6150(3) 0.6376(3) 0.0921(15) Uani 1 1 d . . . . .
N1 N 0.70167(14) 0.6834(2) 0.6101(2) 0.0395(9) Uani 1 1 d . . . . .
N2 N 0.62349(14) 0.6195(2) 0.6150(2) 0.0399(9) Uani 1 1 d . . . . .
N3 N 0.85475(15) 0.6816(3) 0.6905(3) 0.0498(11) Uani 1 1 d . . . . .
N4 N 0.75388(16) 0.3695(2) 0.6323(3) 0.0475(11) Uani 1 1 d . . . . .
C1 C 0.67774(17) 0.6046(3) 0.6157(3) 0.0387(11) Uani 1 1 d . . . . .
C2 C 0.66279(18) 0.7497(3) 0.6062(3) 0.0404(11) Uani 1 1 d . . . . .
C3 C 0.6670(2) 0.8397(3) 0.5982(3) 0.0489(13) Uani 1 1 d . . . . .
H3 H 0.700609 0.865895 0.596253 0.059 Uiso 1 1 calc R U . . .
C4 C 0.6195(2) 0.8892(3) 0.5934(4) 0.0553(15) Uani 1 1 d . . . . .
C5 C 0.6234(3) 0.9871(3) 0.5810(5) 0.084(2) Uani 1 1 d . . . . .
H5A H 0.613006 1.017259 0.625304 0.126 Uiso 1 1 calc R U . . .
H5B H 0.599131 1.003607 0.532843 0.126 Uiso 1 1 calc R U . . .
H5C H 0.660388 1.002235 0.577135 0.126 Uiso 1 1 calc R U . . .
C6 C 0.5689(2) 0.8482(3) 0.5984(4) 0.0625(16) Uani 1 1 d . . . . .
C7 C 0.5165(2) 0.9024(4) 0.5929(5) 0.104(3) Uani 1 1 d . . . . .
H7A H 0.488640 0.867995 0.610519 0.155 Uiso 1 1 calc R U . . .
H7B H 0.504064 0.920042 0.538714 0.155 Uiso 1 1 calc R U . . .
H7C H 0.524020 0.953037 0.626062 0.155 Uiso 1 1 calc R U . . .
C8 C 0.5653(2) 0.7585(3) 0.6053(4) 0.0569(15) Uani 1 1 d . . . . .
H8 H 0.531887 0.731623 0.607225 0.068 Uiso 1 1 calc R U . . .
C9 C 0.61348(18) 0.7097(3) 0.6094(3) 0.0408(11) Uani 1 1 d . . . . .
C10 C 0.76027(17) 0.6958(3) 0.6057(3) 0.0427(12) Uani 1 1 d . . . . .
H10A H 0.764066 0.747713 0.574780 0.051 Uiso 1 1 calc R U . . .
H10B H 0.772724 0.646511 0.578110 0.051 Uiso 1 1 calc R U . . .
C11 C 0.79691(19) 0.7046(3) 0.6881(3) 0.0506(13) Uani 1 1 d . . . . .
H11A H 0.795101 0.764299 0.706107 0.061 Uiso 1 1 calc R U . . .
H11B H 0.782282 0.667575 0.725330 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8635(2) 0.5892(4) 0.6852(4) 0.0710(18) Uani 1 1 d . . . . .
H12A H 0.845007 0.567730 0.633823 0.085 Uiso 1 1 calc R U . . .
H12B H 0.848315 0.559210 0.726324 0.085 Uiso 1 1 calc R U . . .
C13 C 0.9257(2) 0.5709(4) 0.6956(5) 0.093(2) Uani 1 1 d . . . . .
H13A H 0.943514 0.589472 0.748299 0.112 Uiso 1 1 calc R U . . .
H13B H 0.931581 0.508739 0.691398 0.112 Uiso 1 1 calc R U . . .
C14 C 0.9405(2) 0.7047(5) 0.6420(5) 0.080(2) Uani 1 1 d . . . . .
H14A H 0.956360 0.733933 0.601107 0.096 Uiso 1 1 calc R U . . .
H14B H 0.959085 0.726148 0.693321 0.096 Uiso 1 1 calc R U . . .
C15 C 0.8796(2) 0.7272(4) 0.6312(4) 0.0579(14) Uani 1 1 d . . . . .
H15A H 0.875194 0.789580 0.636802 0.070 Uiso 1 1 calc R U . . .
H15B H 0.861294 0.710494 0.578176 0.070 Uiso 1 1 calc R U . . .
C16 C 0.5813(2) 0.5532(3) 0.6222(4) 0.0489(13) Uani 1 1 d . . . . .
H16A H 0.545553 0.581099 0.611337 0.059 Uiso 1 1 calc R U . . .
H16B H 0.587230 0.532798 0.676817 0.059 Uiso 1 1 calc R U . . .
C17 C 0.57996(17) 0.4744(3) 0.5674(3) 0.0409(11) Uani 1 1 d . . . . .
C18 C 0.58309(18) 0.3898(3) 0.6016(3) 0.0422(12) Uani 1 1 d . . . . .
C19 C 0.5846(2) 0.3750(4) 0.6896(4) 0.0663(16) Uani 1 1 d . . . . .
H19A H 0.586836 0.313679 0.700658 0.099 Uiso 1 1 calc R U . . .
H19B H 0.551876 0.398247 0.704246 0.099 Uiso 1 1 calc R U . . .
H19C H 0.616138 0.403753 0.719636 0.099 Uiso 1 1 calc R U . . .
C20 C 0.58262(19) 0.3180(3) 0.5504(4) 0.0502(13) Uani 1 1 d . . . . .
C21 C 0.5877(2) 0.2248(3) 0.5827(4) 0.0701(18) Uani 1 1 d . . . . .
H21A H 0.553720 0.207658 0.597766 0.105 Uiso 1 1 calc R U . . .
H21B H 0.616669 0.222090 0.628428 0.105 Uiso 1 1 calc R U . . .
H21C H 0.595908 0.186071 0.542314 0.105 Uiso 1 1 calc R U . . .
C22 C 0.57877(19) 0.3315(3) 0.4697(4) 0.0532(14) Uani 1 1 d . . . . .
H22 H 0.579480 0.283340 0.436797 0.064 Uiso 1 1 calc R U . . .
C23 C 0.57388(19) 0.4137(3) 0.4355(3) 0.0471(13) Uani 1 1 d . . . . .
C24 C 0.5693(2) 0.4228(4) 0.3454(4) 0.0670(16) Uani 1 1 d . . . . .
H24A H 0.537673 0.457404 0.324391 0.100 Uiso 1 1 calc R U . . .
H24B H 0.565515 0.366050 0.321298 0.100 Uiso 1 1 calc R U . . .
H24C H 0.601682 0.450470 0.333907 0.100 Uiso 1 1 calc R U . . .
C25 C 0.57347(16) 0.4864(3) 0.4849(3) 0.0443(11) Uani 1 1 d . . . . .
C26 C 0.5669(2) 0.5769(3) 0.4489(4) 0.0596(16) Uani 1 1 d . . . . .
H26A H 0.602470 0.602845 0.451299 0.089 Uiso 1 1 calc R U . . .
H26B H 0.545480 0.612119 0.478137 0.089 Uiso 1 1 calc R U . . .
H26C H 0.548736 0.572987 0.394319 0.089 Uiso 1 1 calc R U . . .
C27 C 0.7289(2) 0.3017(3) 0.5935(4) 0.0617(16) Uani 1 1 d . . . . .
H27 H 0.695125 0.310127 0.560471 0.074 Uiso 1 1 calc R U . . .
C28 C 0.7512(3) 0.2189(4) 0.6003(5) 0.077(2) Uani 1 1 d . . . . .
H28 H 0.731883 0.172432 0.573686 0.092 Uiso 1 1 calc R U . . .
C29 C 0.8013(3) 0.2055(4) 0.6460(4) 0.0725(18) Uani 1 1 d . . . . .
H29 H 0.817455 0.150648 0.649520 0.087 Uiso 1 1 calc R U . . .
C30 C 0.8275(3) 0.2748(4) 0.6868(4) 0.0742(18) Uani 1 1 d . . . . .
H30 H 0.861683 0.267686 0.719228 0.089 Uiso 1 1 calc R U . . .
C31 C 0.8025(2) 0.3554(3) 0.6789(4) 0.0661(17) Uani 1 1 d . . . . .
H31 H 0.820227 0.402052 0.707445 0.079 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 1.957(4) . ?
Pd1 N4 2.100(4) . ?
Pd1 Br1 2.4414(7) . ?
Pd1 Br2 2.4471(7) . ?
O1 C14 1.399(8) . ?
O1 C13 1.414(8) . ?
N1 C1 1.358(5) . ?
N1 C2 1.394(5) . ?
N1 C10 1.479(5) . ?
N2 C1 1.361(5) . ?
N2 C9 1.407(5) . ?
N2 C16 1.479(5) . ?
N3 C12 1.440(7) . ?
N3 C15 1.456(7) . ?
N3 C11 1.469(6) . ?
N4 C27 1.324(6) . ?
N4 C31 1.335(6) . ?
C2 C9 1.377(6) . ?
C2 C3 1.394(6) . ?
C3 C4 1.391(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.417(7) . ?
C4 C5 1.524(7) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.386(7) . ?
C6 C7 1.529(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.401(6) . ?
C8 H8 0.9300 . ?
C10 C11 1.537(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.544(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.527(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.527(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C25 1.401(7) . ?
C17 C18 1.419(6) . ?
C18 C20 1.406(7) . ?
C18 C19 1.513(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.380(8) . ?
C20 C21 1.531(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.387(7) . ?
C22 H22 0.9300 . ?
C23 C25 1.399(7) . ?
C23 C24 1.528(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.516(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.382(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.356(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(7) . ?
C30 H30 0.9300 . ?
C31 H31 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 N4 179.12(17) . . ?
C1 Pd1 Br1 89.38(14) . . ?
N4 Pd1 Br1 90.29(12) . . ?
C1 Pd1 Br2 88.58(14) . . ?
N4 Pd1 Br2 91.82(12) . . ?
Br1 Pd1 Br2 174.13(3) . . ?
C14 O1 C13 110.2(5) . . ?
C1 N1 C2 110.3(3) . . ?
C1 N1 C10 124.2(4) . . ?
C2 N1 C10 125.4(4) . . ?
C1 N2 C9 109.1(4) . . ?
C1 N2 C16 126.5(4) . . ?
C9 N2 C16 124.3(4) . . ?
C12 N3 C15 110.1(5) . . ?
C12 N3 C11 113.1(4) . . ?
C15 N3 C11 113.5(4) . . ?
C27 N4 C31 117.3(4) . . ?
C27 N4 Pd1 120.0(3) . . ?
C31 N4 Pd1 122.6(3) . . ?
N1 C1 N2 107.0(4) . . ?
N1 C1 Pd1 126.0(3) . . ?
N2 C1 Pd1 127.0(3) . . ?
C9 C2 C3 121.9(4) . . ?
C9 C2 N1 106.4(4) . . ?
C3 C2 N1 131.6(4) . . ?
C4 C3 C2 118.0(5) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C6 120.1(4) . . ?
C3 C4 C5 118.2(5) . . ?
C6 C4 C5 121.7(5) . . ?
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 121.2(5) . . ?
C8 C6 C7 118.5(5) . . ?
C4 C6 C7 120.3(5) . . ?
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 117.8(5) . . ?
C6 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C2 C9 C8 120.9(4) . . ?
C2 C9 N2 107.2(4) . . ?
C8 C9 N2 131.9(4) . . ?
N1 C10 C11 112.7(4) . . ?
N1 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N3 C11 C10 114.5(4) . . ?
N3 C11 H11A 108.6 . . ?
C10 C11 H11A 108.6 . . ?
N3 C11 H11B 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N3 C12 C13 109.2(5) . . ?
N3 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N3 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
O1 C13 C12 111.5(5) . . ?
O1 C13 H13A 109.3 . . ?
C12 C13 H13A 109.3 . . ?
O1 C13 H13B 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
O1 C14 C15 112.2(5) . . ?
O1 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
O1 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 C14 109.9(5) . . ?
N3 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C17 115.6(4) . . ?
N2 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
N2 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
C25 C17 C18 121.5(4) . . ?
C25 C17 C16 119.8(4) . . ?
C18 C17 C16 118.7(4) . . ?
C20 C18 C17 117.9(5) . . ?
C20 C18 C19 119.7(4) . . ?
C17 C18 C19 122.4(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C18 119.6(5) . . ?
C22 C20 C21 119.1(5) . . ?
C18 C20 C21 121.2(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 122.8(5) . . ?
C20 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C25 118.8(5) . . ?
C22 C23 C24 119.4(5) . . ?
C25 C23 C24 121.8(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 C17 119.3(4) . . ?
C23 C25 C26 119.8(5) . . ?
C17 C25 C26 120.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 122.5(5) . . ?
N4 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C29 C28 C27 119.8(6) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 118.4(5) . . ?
C28 C29 H29 120.8 . . ?
C30 C29 H29 120.8 . . ?
C29 C30 C31 118.9(6) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N4 C31 C30 122.9(6) . . ?
N4 C31 H31 118.5 . . ?
C30 C31 H31 118.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.2(5) . . . . ?
C10 N1 C1 N2 -177.5(4) . . . . ?
C2 N1 C1 Pd1 -179.6(3) . . . . ?
C10 N1 C1 Pd1 2.7(7) . . . . ?
C9 N2 C1 N1 -0.3(5) . . . . ?
C16 N2 C1 N1 -178.1(4) . . . . ?
C9 N2 C1 Pd1 179.5(4) . . . . ?
C16 N2 C1 Pd1 1.6(7) . . . . ?
C1 N1 C2 C9 -0.1(6) . . . . ?
C10 N1 C2 C9 177.6(4) . . . . ?
C1 N1 C2 C3 -178.3(5) . . . . ?
C10 N1 C2 C3 -0.6(9) . . . . ?
C9 C2 C3 C4 -0.1(8) . . . . ?
N1 C2 C3 C4 177.9(5) . . . . ?
C2 C3 C4 C6 1.4(8) . . . . ?
C2 C3 C4 C5 -177.3(5) . . . . ?
C3 C4 C6 C8 -2.3(10) . . . . ?
C5 C4 C6 C8 176.5(6) . . . . ?
C3 C4 C6 C7 -179.9(6) . . . . ?
C5 C4 C6 C7 -1.2(10) . . . . ?
C4 C6 C8 C9 1.6(10) . . . . ?
C7 C6 C8 C9 179.3(6) . . . . ?
C3 C2 C9 C8 -0.5(8) . . . . ?
N1 C2 C9 C8 -178.9(5) . . . . ?
C3 C2 C9 N2 178.3(5) . . . . ?
N1 C2 C9 N2 -0.1(5) . . . . ?
C6 C8 C9 C2 -0.3(9) . . . . ?
C6 C8 C9 N2 -178.7(6) . . . . ?
C1 N2 C9 C2 0.3(6) . . . . ?
C16 N2 C9 C2 178.2(5) . . . . ?
C1 N2 C9 C8 178.9(6) . . . . ?
C16 N2 C9 C8 -3.2(9) . . . . ?
C1 N1 C10 C11 -89.3(6) . . . . ?
C2 N1 C10 C11 93.4(5) . . . . ?
C12 N3 C11 C10 -73.6(6) . . . . ?
C15 N3 C11 C10 52.7(6) . . . . ?
N1 C10 C11 N3 156.3(4) . . . . ?
C15 N3 C12 C13 56.9(7) . . . . ?
C11 N3 C12 C13 -175.0(5) . . . . ?
C14 O1 C13 C12 58.1(8) . . . . ?
N3 C12 C13 O1 -58.3(8) . . . . ?
C13 O1 C14 C15 -57.6(8) . . . . ?
C12 N3 C15 C14 -56.5(6) . . . . ?
C11 N3 C15 C14 175.7(5) . . . . ?
O1 C14 C15 N3 57.0(8) . . . . ?
C1 N2 C16 C17 -49.1(7) . . . . ?
C9 N2 C16 C17 133.3(5) . . . . ?
N2 C16 C17 C25 -56.3(6) . . . . ?
N2 C16 C17 C18 126.3(5) . . . . ?
C25 C17 C18 C20 3.6(7) . . . . ?
C16 C17 C18 C20 -179.1(4) . . . . ?
C25 C17 C18 C19 -174.0(4) . . . . ?
C16 C17 C18 C19 3.3(7) . . . . ?
C17 C18 C20 C22 -0.5(7) . . . . ?
C19 C18 C20 C22 177.1(5) . . . . ?
C17 C18 C20 C21 178.0(4) . . . . ?
C19 C18 C20 C21 -4.3(7) . . . . ?
C18 C20 C22 C23 -1.7(7) . . . . ?
C21 C20 C22 C23 179.8(5) . . . . ?
C20 C22 C23 C25 0.8(7) . . . . ?
C20 C22 C23 C24 -179.4(5) . . . . ?
C22 C23 C25 C17 2.3(6) . . . . ?
C24 C23 C25 C17 -177.6(4) . . . . ?
C22 C23 C25 C26 -178.7(4) . . . . ?
C24 C23 C25 C26 1.5(7) . . . . ?
C18 C17 C25 C23 -4.5(6) . . . . ?
C16 C17 C25 C23 178.2(4) . . . . ?
C18 C17 C25 C26 176.5(4) . . . . ?
C16 C17 C25 C26 -0.8(6) . . . . ?
C31 N4 C27 C28 0.3(9) . . . . ?
Pd1 N4 C27 C28 -176.5(5) . . . . ?
N4 C27 C28 C29 -2.3(10) . . . . ?
C27 C28 C29 C30 2.5(10) . . . . ?
C28 C29 C30 C31 -1.0(10) . . . . ?
C27 N4 C31 C30 1.3(9) . . . . ?
Pd1 N4 C31 C30 178.1(5) . . . . ?
C29 C30 C31 N4 -1.0(11) . . . . ?

_refine_diff_density_max         0.692
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.090

