# 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_namiko140
_audit_block_doi                 10.5517/ccdc.csd.cc27zbzk
_database_code_depnum_ccdc_archive 'CCDC 2084749'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1NJ04606C 2021
loop_
_audit_author_name
_audit_author_address
'Namik Ozdemir'
;Ondokuz Mayis University
Turkey
;
_audit_update_record             
;
2021-05-19 deposited with the CCDC.	2021-11-03 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         'C27 H27 Cl2 N3 Pd'
_chemical_formula_sum            'C27 H27 Cl2 N3 Pd'
_chemical_formula_weight         570.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   9.2530(4)
_cell_length_b                   12.4840(6)
_cell_length_c                   21.9892(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.781(3)
_cell_angle_gamma                90
_cell_volume                     2534.54(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    12953
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      28.09

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.760
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.963
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.869
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6503
_exptl_absorpt_correction_T_max  0.8883
_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            14031
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.877
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5878
_reflns_number_gt                3772
_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)+(0.0411P)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         5878
_refine_ls_number_parameters     311
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_restrained_S_all      0.896
_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 0.18452(3) 0.43735(2) 0.68360(2) 0.05121(9) Uani 1 1 d . . . . .
Cl1 Cl 0.06970(9) 0.36012(8) 0.59867(4) 0.0669(2) Uani 1 1 d . . . . .
Cl2 Cl 0.29624(11) 0.51637(8) 0.76857(4) 0.0769(3) Uani 1 1 d . . . . .
N1 N 0.3276(2) 0.5702(2) 0.59193(11) 0.0475(6) Uani 1 1 d . . . . .
N2 N 0.4773(3) 0.4593(2) 0.63919(12) 0.0503(6) Uani 1 1 d . . . . .
N3 N 0.0282(3) 0.3715(2) 0.73703(13) 0.0574(7) Uani 1 1 d . . . . .
C1 C 0.3376(3) 0.4926(2) 0.63429(14) 0.0477(7) Uani 1 1 d . . . . .
C2 C 0.4625(3) 0.5869(2) 0.56826(15) 0.0473(7) Uani 1 1 d . . . . .
C3 C 0.5071(3) 0.6550(3) 0.52317(15) 0.0553(8) Uani 1 1 d . . . . .
H3 H 0.443501 0.702089 0.502406 0.066 Uiso 1 1 calc R U . . .
C4 C 0.6521(4) 0.6488(3) 0.51093(16) 0.0614(9) Uani 1 1 d . . . . .
H4 H 0.686380 0.692731 0.480895 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7467(3) 0.5799(3) 0.54177(17) 0.0624(9) Uani 1 1 d . . . . .
H5 H 0.843152 0.579207 0.532336 0.075 Uiso 1 1 calc R U . . .
C6 C 0.7029(3) 0.5118(3) 0.58619(16) 0.0577(8) Uani 1 1 d . . . . .
H6 H 0.767196 0.465197 0.606938 0.069 Uiso 1 1 calc R U . . .
C7 C 0.5570(3) 0.5163(2) 0.59847(14) 0.0490(7) Uani 1 1 d . . . . .
C8 C 0.1952(3) 0.6271(3) 0.57220(19) 0.0677(9) Uani 1 1 d D U . . .
H8A H 0.113404 0.579819 0.576656 0.081 Uiso 1 1 calc R U . . .
H8B H 0.198023 0.643997 0.529234 0.081 Uiso 1 1 calc R U . . .
C9 C 0.1705(4) 0.7291(3) 0.60649(19) 0.0903(11) Uani 1 1 d D U . . .
H9A H 0.086602 0.756690 0.581762 0.108 Uiso 0.537(7) 1 calc R U P A 1
H9B H 0.201268 0.706515 0.648014 0.108 Uiso 0.463(7) 1 calc R U P A 2
C10A C 0.1054(10) 0.7188(6) 0.6646(3) 0.099(2) Uani 0.537(7) 1 d D U P A 1
H10A H 0.177468 0.695605 0.695153 0.149 Uiso 0.537(7) 1 calc R U P A 1
H10B H 0.028502 0.667056 0.660890 0.149 Uiso 0.537(7) 1 calc R U P A 1
H10C H 0.067163 0.786791 0.676044 0.149 Uiso 0.537(7) 1 calc R U P A 1
C10B C 0.0200(5) 0.7573(6) 0.6145(6) 0.101(2) Uani 0.463(7) 1 d D U P A 2
H10D H 0.016661 0.814895 0.643310 0.152 Uiso 0.463(7) 1 calc R U P A 2
H10E H -0.029870 0.696218 0.629316 0.152 Uiso 0.463(7) 1 calc R U P A 2
H10F H -0.025786 0.779491 0.576094 0.152 Uiso 0.463(7) 1 calc R U P A 2
C11 C 0.2713(5) 0.8167(3) 0.5985(2) 0.0985(14) Uani 1 1 d D U . . .
H11A H 0.243702 0.877422 0.621917 0.148 Uiso 1 1 calc R U . . .
H11B H 0.269457 0.835910 0.556222 0.148 Uiso 1 1 calc R U . . .
H11C H 0.367357 0.794523 0.612238 0.148 Uiso 1 1 calc R U . . .
C12 C 0.5367(4) 0.3751(3) 0.67910(16) 0.0589(8) Uani 1 1 d . . . . .
H12A H 0.471110 0.362737 0.711011 0.071 Uiso 1 1 calc R U . . .
H12B H 0.628212 0.399382 0.698372 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5609(3) 0.2713(3) 0.64709(15) 0.0547(8) Uani 1 1 d . . . . .
C14 C 0.6969(4) 0.2386(3) 0.63494(16) 0.0602(8) Uani 1 1 d . . . . .
H14 H 0.775238 0.282298 0.646721 0.072 Uiso 1 1 calc R U . . .
C15 C 0.7228(4) 0.1412(3) 0.60520(17) 0.0599(9) Uani 1 1 d . . . . .
C16 C 0.8636(4) 0.1062(3) 0.5934(2) 0.0804(12) Uani 1 1 d . . . . .
H16 H 0.942965 0.148850 0.605235 0.097 Uiso 1 1 calc R U . . .
C17 C 0.8847(5) 0.0116(4) 0.5652(2) 0.0924(14) Uani 1 1 d . . . . .
H17 H 0.978119 -0.010152 0.557843 0.111 Uiso 1 1 calc R U . . .
C18 C 0.7680(6) -0.0528(4) 0.5473(2) 0.0897(13) Uani 1 1 d . . . . .
H18 H 0.783810 -0.117482 0.527887 0.108 Uiso 1 1 calc R U . . .
C19 C 0.6314(5) -0.0231(3) 0.5576(2) 0.0807(11) Uani 1 1 d . . . . .
H19 H 0.554355 -0.067429 0.545099 0.097 Uiso 1 1 calc R U . . .
C20 C 0.6041(4) 0.0755(3) 0.58745(17) 0.0629(9) Uani 1 1 d . . . . .
C21 C 0.4643(4) 0.1093(3) 0.6014(2) 0.0733(11) Uani 1 1 d . . . . .
H21 H 0.384925 0.065959 0.590522 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4436(4) 0.2030(3) 0.63001(18) 0.0660(10) Uani 1 1 d . . . . .
H22 H 0.350348 0.223054 0.638673 0.079 Uiso 1 1 calc R U . . .
C23 C 0.0233(4) 0.2654(3) 0.74298(18) 0.0659(9) Uani 1 1 d . . . . .
H23 H 0.088292 0.223586 0.722873 0.079 Uiso 1 1 calc R U . . .
C24 C -0.0744(5) 0.2160(4) 0.7778(2) 0.0837(12) Uani 1 1 d . . . . .
H24 H -0.074628 0.141868 0.781711 0.100 Uiso 1 1 calc R U . . .
C25 C -0.1713(4) 0.2768(5) 0.80653(19) 0.0886(14) Uani 1 1 d . . . . .
H25 H -0.238472 0.244551 0.830341 0.106 Uiso 1 1 calc R U . . .
C26 C -0.1688(4) 0.3848(4) 0.80005(19) 0.0807(12) Uani 1 1 d . . . . .
H26 H -0.235480 0.427596 0.818586 0.097 Uiso 1 1 calc R U . . .
C27 C -0.0656(4) 0.4301(3) 0.76546(17) 0.0689(10) Uani 1 1 d . . . . .
H27 H -0.061856 0.504308 0.762029 0.083 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 2.091(2) . ?
Pd1 Cl2 2.2975(11) . ?
Pd1 Cl1 2.2988(10) . ?
N1 C1 1.344(4) . ?
N1 C2 1.399(3) . ?
N1 C8 1.458(4) . ?
N2 C1 1.356(4) . ?
N2 C7 1.392(4) . ?
N2 C12 1.454(4) . ?
N3 C27 1.323(4) . ?
N3 C23 1.332(4) . ?
C2 C7 1.380(5) . ?
C2 C3 1.390(4) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.505(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10A 1.4533(18) . ?
C9 C11 1.456(5) . ?
C9 C10B 1.4576(18) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.499(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.366(4) . ?
C13 C22 1.411(5) . ?
C14 C15 1.409(5) . ?
C14 H14 0.9300 . ?
C15 C20 1.405(5) . ?
C15 C16 1.414(5) . ?
C16 C17 1.354(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.425(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.413(5) . ?
C21 C22 1.349(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.369(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.357(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(5) . ?
C26 H26 0.9300 . ?
C27 H27 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 177.04(12) . . ?
C1 Pd1 Cl2 89.78(10) . . ?
N3 Pd1 Cl2 90.15(8) . . ?
C1 Pd1 Cl1 90.58(9) . . ?
N3 Pd1 Cl1 89.54(8) . . ?
Cl2 Pd1 Cl1 179.10(4) . . ?
C1 N1 C2 110.1(2) . . ?
C1 N1 C8 125.2(2) . . ?
C2 N1 C8 124.8(3) . . ?
C1 N2 C7 109.6(3) . . ?
C1 N2 C12 126.2(2) . . ?
C7 N2 C12 124.2(2) . . ?
C27 N3 C23 118.4(3) . . ?
C27 N3 Pd1 123.2(2) . . ?
C23 N3 Pd1 118.4(2) . . ?
N1 C1 N2 107.3(2) . . ?
N1 C1 Pd1 128.1(2) . . ?
N2 C1 Pd1 124.6(2) . . ?
C7 C2 C3 121.7(3) . . ?
C7 C2 N1 106.2(2) . . ?
C3 C2 N1 132.1(3) . . ?
C4 C3 C2 116.1(3) . . ?
C4 C3 H3 121.9 . . ?
C2 C3 H3 121.9 . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C7 116.5(3) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
C2 C7 N2 106.9(2) . . ?
C2 C7 C6 121.5(3) . . ?
N2 C7 C6 131.6(3) . . ?
N1 C8 C9 114.6(3) . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8B 108.6 . . ?
C9 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10A C9 C11 118.6(4) . . ?
C11 C9 C10B 117.3(4) . . ?
C10A C9 C8 116.8(4) . . ?
C11 C9 C8 117.1(3) . . ?
C10B C9 C8 116.3(4) . . ?
C10A C9 H9A 99.2 . . ?
C11 C9 H9A 99.2 . . ?
C8 C9 H9A 99.2 . . ?
C11 C9 H9B 100.3 . . ?
C10B C9 H9B 100.3 . . ?
C8 C9 H9B 100.3 . . ?
C9 C10A H10A 109.5 . . ?
C9 C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C9 C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9 C10B H10D 109.5 . . ?
C9 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 113.8(3) . . ?
N2 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C22 118.0(3) . . ?
C14 C13 C12 121.2(3) . . ?
C22 C13 C12 120.7(3) . . ?
C13 C14 C15 122.4(3) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C20 C15 C14 118.6(3) . . ?
C20 C15 C16 118.8(3) . . ?
C14 C15 C16 122.6(3) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C21 118.4(3) . . ?
C15 C20 C19 118.2(4) . . ?
C21 C20 C19 123.3(4) . . ?
C22 C21 C20 121.3(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C13 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C13 C22 H22 119.4 . . ?
N3 C23 C24 122.0(4) . . ?
N3 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 119.2(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 118.8(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N3 C27 C26 122.2(4) . . ?
N3 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 C1 N2 0.8(3) . . . . ?
C8 N1 C1 N2 179.3(3) . . . . ?
C2 N1 C1 Pd1 178.8(2) . . . . ?
C8 N1 C1 Pd1 -2.7(5) . . . . ?
C7 N2 C1 N1 -0.8(3) . . . . ?
C12 N2 C1 N1 -179.0(3) . . . . ?
C7 N2 C1 Pd1 -178.8(2) . . . . ?
C12 N2 C1 Pd1 2.9(4) . . . . ?
C1 N1 C2 C7 -0.6(3) . . . . ?
C8 N1 C2 C7 -179.1(3) . . . . ?
C1 N1 C2 C3 178.1(3) . . . . ?
C8 N1 C2 C3 -0.4(5) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
N1 C2 C3 C4 -179.2(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C3 C2 C7 N2 -178.8(3) . . . . ?
N1 C2 C7 N2 0.1(3) . . . . ?
C3 C2 C7 C6 1.5(5) . . . . ?
N1 C2 C7 C6 -179.6(3) . . . . ?
C1 N2 C7 C2 0.4(3) . . . . ?
C12 N2 C7 C2 178.7(3) . . . . ?
C1 N2 C7 C6 -179.9(3) . . . . ?
C12 N2 C7 C6 -1.6(5) . . . . ?
C5 C6 C7 C2 -1.1(5) . . . . ?
C5 C6 C7 N2 179.3(3) . . . . ?
C1 N1 C8 C9 92.3(4) . . . . ?
C2 N1 C8 C9 -89.4(4) . . . . ?
N1 C8 C9 C10A -82.7(5) . . . . ?
N1 C8 C9 C11 66.7(4) . . . . ?
N1 C8 C9 C10B -147.6(5) . . . . ?
C1 N2 C12 C13 102.5(3) . . . . ?
C7 N2 C12 C13 -75.5(4) . . . . ?
N2 C12 C13 C14 105.2(4) . . . . ?
N2 C12 C13 C22 -76.5(4) . . . . ?
C22 C13 C14 C15 1.3(5) . . . . ?
C12 C13 C14 C15 179.7(3) . . . . ?
C13 C14 C15 C20 0.0(5) . . . . ?
C13 C14 C15 C16 -178.9(4) . . . . ?
C20 C15 C16 C17 0.4(6) . . . . ?
C14 C15 C16 C17 179.4(4) . . . . ?
C15 C16 C17 C18 0.0(7) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
C17 C18 C19 C20 -0.2(7) . . . . ?
C14 C15 C20 C21 -1.2(5) . . . . ?
C16 C15 C20 C21 177.8(4) . . . . ?
C14 C15 C20 C19 -179.8(3) . . . . ?
C16 C15 C20 C19 -0.8(5) . . . . ?
C18 C19 C20 C15 0.7(6) . . . . ?
C18 C19 C20 C21 -177.8(4) . . . . ?
C15 C20 C21 C22 1.1(6) . . . . ?
C19 C20 C21 C22 179.6(4) . . . . ?
C20 C21 C22 C13 0.2(6) . . . . ?
C14 C13 C22 C21 -1.4(6) . . . . ?
C12 C13 C22 C21 -179.8(3) . . . . ?
C27 N3 C23 C24 -0.5(6) . . . . ?
Pd1 N3 C23 C24 179.1(3) . . . . ?
N3 C23 C24 C25 1.0(6) . . . . ?
C23 C24 C25 C26 0.0(7) . . . . ?
C24 C25 C26 C27 -1.4(7) . . . . ?
C23 N3 C27 C26 -1.0(6) . . . . ?
Pd1 N3 C27 C26 179.4(3) . . . . ?
C25 C26 C27 N3 2.0(6) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.063

