# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_mo_RSB_NAPT_PD_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2225185'
loop_
_audit_author_name
_audit_author_address
'Dr Rajesh G Gonnade'
;CSIR NATIONAL CHEMICAL LABORATORY PUNE INDIA
India
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2023-06-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H42 N2 O2 Pd'
_chemical_formula_sum            'C50 H42 N2 O2 Pd'
_chemical_formula_weight         809.25

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'
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                   12.6742(3)
_cell_length_b                   20.3077(6)
_cell_length_c                   15.1446(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.3700(10)
_cell_angle_gamma                90
_cell_volume                     3886.64(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      28.73

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.521
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6820
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source_type              'Incoatech I\mS HB'
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector                 'Photon II CPAD Area Detector'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            40697
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.399
_diffrn_reflns_theta_max         28.747
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             9902
_reflns_number_gt                8728
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0276P)²+4.2719P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9902
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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 0.52538(2) 0.33244(2) 0.36156(2) 0.01550(5) Uani 1 1 d . . . . .
O1 O 0.43517(11) 0.39046(7) 0.43974(9) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.54989(12) 0.26497(7) 0.45884(10) 0.0152(3) Uani 1 1 d . . . . .
O3 O 0.83584(11) 0.06006(7) 0.41764(9) 0.0214(3) Uani 1 1 d . . . . .
N1 N 0.49885(12) 0.40497(8) 0.26940(10) 0.0180(3) Uani 1 1 d . . . . .
C1 C 0.51411(16) 0.46779(10) 0.29651(13) 0.0226(4) Uani 1 1 d . . . . .
H1 H 0.5432 0.4757 0.3552 0.027 Uiso 1 1 calc R U . . .
C2 C 0.48902(17) 0.52098(10) 0.24199(14) 0.0257(4) Uani 1 1 d . . . . .
H2 H 0.5014 0.5647 0.2627 0.031 Uiso 1 1 calc R U . . .
C3 C 0.44557(17) 0.50963(11) 0.15678(14) 0.0260(4) Uani 1 1 d . . . . .
H3 H 0.4267 0.5454 0.1184 0.031 Uiso 1 1 calc R U . . .
C4 C 0.42998(17) 0.44533(11) 0.12836(14) 0.0254(4) Uani 1 1 d . . . . .
H4 H 0.4003 0.4363 0.0701 0.031 Uiso 1 1 calc R U . . .
C5 C 0.45821(15) 0.39450(10) 0.18605(13) 0.0207(4) Uani 1 1 d . . . . .
H5 H 0.4485 0.3504 0.1660 0.025 Uiso 1 1 calc R U . . .
C6 C 0.60898(16) 0.28037(10) 0.27670(12) 0.0216(4) Uani 1 1 d . . . . .
H6A H 0.5752 0.2375 0.2653 0.032 Uiso 1 1 calc R U . . .
H6B H 0.6814 0.2738 0.3028 0.032 Uiso 1 1 calc R U . . .
H6C H 0.6108 0.3046 0.2209 0.032 Uiso 1 1 calc R U . . .
C7 C 0.40615(15) 0.37596(9) 0.51656(12) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.43986(15) 0.31930(9) 0.56575(12) 0.0168(3) Uani 1 1 d . . . . .
C9 C 0.40187(15) 0.30839(10) 0.65121(12) 0.0197(4) Uani 1 1 d . . . . .
H9 H 0.4274 0.2713 0.6845 0.024 Uiso 1 1 calc R U . . .
C10 C 0.33086(16) 0.34877(10) 0.68676(12) 0.0202(4) Uani 1 1 d . . . . .
H10 H 0.3058 0.3390 0.7428 0.024 Uiso 1 1 calc R U . . .
C11 C 0.29421(15) 0.40607(9) 0.63916(12) 0.0186(4) Uani 1 1 d . . . . .
C12 C 0.33293(14) 0.42077(9) 0.55582(12) 0.0172(3) Uani 1 1 d . . . . .
C13 C 0.29833(15) 0.47804(10) 0.51011(13) 0.0207(4) Uani 1 1 d . . . . .
H13 H 0.3249 0.4881 0.4547 0.025 Uiso 1 1 calc R U . . .
C14 C 0.22640(17) 0.51973(10) 0.54476(14) 0.0244(4) Uani 1 1 d . . . . .
H14 H 0.2038 0.5584 0.5135 0.029 Uiso 1 1 calc R U . . .
C15 C 0.18661(17) 0.50500(11) 0.62625(14) 0.0261(4) Uani 1 1 d . . . . .
H15 H 0.1364 0.5335 0.6498 0.031 Uiso 1 1 calc R U . . .
C16 C 0.21975(16) 0.44958(10) 0.67232(13) 0.0237(4) Uani 1 1 d . . . . .
H16 H 0.1921 0.4403 0.7276 0.028 Uiso 1 1 calc R U . . .
C17 C 0.50992(14) 0.27033(9) 0.53565(12) 0.0166(3) Uani 1 1 d . . . . .
H17 H 0.5303 0.2369 0.5774 0.020 Uiso 1 1 calc R U . . .
C18 C 0.62033(14) 0.21028(9) 0.44946(11) 0.0152(3) Uani 1 1 d . . . . .
C19 C 0.72958(14) 0.21991(9) 0.46841(12) 0.0164(3) Uani 1 1 d . . . . .
C20 C 0.79883(14) 0.16856(9) 0.45500(12) 0.0175(3) Uani 1 1 d . . . . .
H20 H 0.8729 0.1750 0.4658 0.021 Uiso 1 1 calc R U . . .
C21 C 0.75994(15) 0.10750(9) 0.42579(12) 0.0177(3) Uani 1 1 d . . . . .
C22 C 0.65195(14) 0.09753(9) 0.40855(12) 0.0164(3) Uani 1 1 d . . . . .
H22 H 0.6261 0.0556 0.3895 0.020 Uiso 1 1 calc R U . . .
C23 C 0.58122(14) 0.14934(9) 0.41920(11) 0.0154(3) Uani 1 1 d . . . . .
C24 C 0.76810(15) 0.28405(9) 0.51164(13) 0.0180(4) Uani 1 1 d . . . . .
H24 H 0.7244 0.3201 0.4826 0.022 Uiso 1 1 calc R U . . .
C25 C 0.74445(15) 0.28337(10) 0.60912(13) 0.0215(4) Uani 1 1 d . . . . .
C26 C 0.71859(17) 0.34133(11) 0.65077(16) 0.0288(5) Uani 1 1 d . . . . .
H26 H 0.7181 0.3817 0.6191 0.035 Uiso 1 1 calc R U . . .
C27 C 0.69335(18) 0.34085(13) 0.73856(17) 0.0371(6) Uani 1 1 d . . . . .
H27 H 0.6771 0.3810 0.7667 0.045 Uiso 1 1 calc R U . . .
C28 C 0.69168(19) 0.28286(15) 0.78492(16) 0.0394(6) Uani 1 1 d . . . . .
H28 H 0.6714 0.2827 0.8440 0.047 Uiso 1 1 calc R U . . .
C29 C 0.7196(2) 0.22474(14) 0.74541(15) 0.0381(6) Uani 1 1 d . . . . .
H29 H 0.7213 0.1847 0.7780 0.046 Uiso 1 1 calc R U . . .
C30 C 0.74528(18) 0.22506(12) 0.65750(14) 0.0284(4) Uani 1 1 d . . . . .
H30 H 0.7636 0.1849 0.6303 0.034 Uiso 1 1 calc R U . . .
C31 C 0.88343(15) 0.29955(9) 0.49693(13) 0.0192(4) Uani 1 1 d . . . . .
C32 C 0.96434(16) 0.29527(10) 0.56379(14) 0.0223(4) Uani 1 1 d . . . . .
H32 H 0.9490 0.2817 0.6215 0.027 Uiso 1 1 calc R U . . .
C33 C 1.06821(17) 0.31074(11) 0.54677(15) 0.0267(4) Uani 1 1 d . . . . .
H33 H 1.1231 0.3077 0.5929 0.032 Uiso 1 1 calc R U . . .
C34 C 1.09154(17) 0.33042(11) 0.46339(16) 0.0294(5) Uani 1 1 d . . . . .
H34 H 1.1622 0.3415 0.4523 0.035 Uiso 1 1 calc R U . . .
C35 C 1.01152(18) 0.33403(12) 0.39552(16) 0.0322(5) Uani 1 1 d . . . . .
H35 H 1.0274 0.3469 0.3377 0.039 Uiso 1 1 calc R U . . .
C36 C 0.90847(17) 0.31882(11) 0.41260(15) 0.0274(4) Uani 1 1 d . . . . .
H36 H 0.8539 0.3216 0.3661 0.033 Uiso 1 1 calc R U . . .
C37 C 0.46154(14) 0.13988(9) 0.40372(12) 0.0159(3) Uani 1 1 d . . . . .
H37 H 0.4331 0.1819 0.3769 0.019 Uiso 1 1 calc R U . . .
C38 C 0.42906(14) 0.08542(9) 0.33716(12) 0.0169(3) Uani 1 1 d . . . . .
C39 C 0.46230(15) 0.08968(10) 0.25146(13) 0.0207(4) Uani 1 1 d . . . . .
H39 H 0.5080 0.1245 0.2371 0.025 Uiso 1 1 calc R U . . .
C40 C 0.42988(16) 0.04401(11) 0.18699(13) 0.0244(4) Uani 1 1 d . . . . .
H40 H 0.4534 0.0478 0.1291 0.029 Uiso 1 1 calc R U . . .
C41 C 0.36336(16) -0.00708(10) 0.20678(14) 0.0251(4) Uani 1 1 d . . . . .
H41 H 0.3406 -0.0383 0.1626 0.030 Uiso 1 1 calc R U . . .
C42 C 0.33013(16) -0.01240(10) 0.29166(15) 0.0261(4) Uani 1 1 d . . . . .
H42 H 0.2849 -0.0476 0.3058 0.031 Uiso 1 1 calc R U . . .
C43 C 0.36290(15) 0.03377(10) 0.35643(13) 0.0215(4) Uani 1 1 d . . . . .
H43 H 0.3396 0.0298 0.4143 0.026 Uiso 1 1 calc R U . . .
C44 C 0.41326(15) 0.13326(9) 0.49268(12) 0.0176(3) Uani 1 1 d . . . . .
C45 C 0.32048(16) 0.16695(10) 0.50717(14) 0.0226(4) Uani 1 1 d . . . . .
H45 H 0.2848 0.1911 0.4601 0.027 Uiso 1 1 calc R U . . .
C46 C 0.27945(17) 0.16572(10) 0.58957(14) 0.0262(4) Uani 1 1 d . . . . .
H46 H 0.2161 0.1890 0.5985 0.031 Uiso 1 1 calc R U . . .
C47 C 0.33031(18) 0.13073(10) 0.65886(14) 0.0265(4) Uani 1 1 d . . . . .
H47 H 0.3028 0.1305 0.7155 0.032 Uiso 1 1 calc R U . . .
C48 C 0.42197(17) 0.09590(10) 0.64478(13) 0.0248(4) Uani 1 1 d . . . . .
H48 H 0.4567 0.0712 0.6917 0.030 Uiso 1 1 calc R U . . .
C49 C 0.46294(15) 0.09717(10) 0.56234(13) 0.0207(4) Uani 1 1 d . . . . .
H49 H 0.5255 0.0732 0.5533 0.025 Uiso 1 1 calc R U . . .
C50 C 0.79931(16) -0.00553(10) 0.40185(14) 0.0242(4) Uani 1 1 d . . . . .
H50A H 0.7643 -0.0086 0.3420 0.036 Uiso 1 1 calc R U . . .
H50B H 0.7490 -0.0172 0.4453 0.036 Uiso 1 1 calc R U . . .
H50C H 0.8595 -0.0359 0.4074 0.036 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 N2 2.0186(15) . ?
Pd1 C6 2.0249(18) . ?
Pd1 N1 2.0394(16) . ?
Pd1 O1 2.0745(13) . ?
O1 C7 1.281(2) . ?
N2 C17 1.308(2) . ?
N2 C18 1.439(2) . ?
O3 C21 1.374(2) . ?
O3 C50 1.424(2) . ?
N1 C5 1.343(2) . ?
N1 C1 1.350(2) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.419(3) . ?
C7 C12 1.458(3) . ?
C8 C17 1.431(3) . ?
C8 C9 1.432(3) . ?
C9 C10 1.359(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.428(3) . ?
C10 H10 0.9500 . ?
C11 C16 1.413(3) . ?
C11 C12 1.420(3) . ?
C12 C13 1.407(3) . ?
C13 C14 1.377(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.397(2) . ?
C18 C19 1.406(3) . ?
C19 C20 1.388(3) . ?
C19 C24 1.521(2) . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C22 C23 1.400(2) . ?
C22 H22 0.9500 . ?
C23 C37 1.529(2) . ?
C24 C31 1.528(3) . ?
C24 C25 1.529(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.386(3) . ?
C25 C30 1.392(3) . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C44 1.528(2) . ?
C37 C38 1.531(2) . ?
C37 H37 1.0000 . ?
C38 C43 1.388(3) . ?
C38 C39 1.397(3) . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.392(3) . ?
C44 C49 1.395(3) . ?
C45 C46 1.388(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(3) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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
N2 Pd1 C6 92.86(7) . . ?
N2 Pd1 N1 176.31(6) . . ?
C6 Pd1 N1 90.56(7) . . ?
N2 Pd1 O1 91.71(6) . . ?
C6 Pd1 O1 175.31(7) . . ?
N1 Pd1 O1 84.90(6) . . ?
C7 O1 Pd1 126.63(12) . . ?
C17 N2 C18 115.93(15) . . ?
C17 N2 Pd1 122.95(12) . . ?
C18 N2 Pd1 120.94(11) . . ?
C21 O3 C50 116.75(15) . . ?
C5 N1 C1 118.12(17) . . ?
C5 N1 Pd1 124.07(13) . . ?
C1 N1 Pd1 117.53(13) . . ?
N1 C1 C2 122.41(18) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.97(19) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 118.98(19) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 118.96(19) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 122.56(18) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
Pd1 C6 H6A 109.5 . . ?
Pd1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Pd1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C7 C8 124.58(17) . . ?
O1 C7 C12 117.55(17) . . ?
C8 C7 C12 117.87(16) . . ?
C7 C8 C17 124.46(17) . . ?
C7 C8 C9 119.44(17) . . ?
C17 C8 C9 116.10(17) . . ?
C10 C9 C8 122.90(18) . . ?
C10 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C9 C10 C11 119.46(17) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C16 C11 C12 118.03(18) . . ?
C16 C11 C10 122.06(18) . . ?
C12 C11 C10 119.92(17) . . ?
C13 C12 C11 119.69(17) . . ?
C13 C12 C7 119.97(17) . . ?
C11 C12 C7 120.32(17) . . ?
C14 C13 C12 120.77(18) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.85(19) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.40(18) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C11 121.25(18) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
N2 C17 C8 129.27(17) . . ?
N2 C17 H17 115.4 . . ?
C8 C17 H17 115.4 . . ?
C23 C18 C19 120.61(16) . . ?
C23 C18 N2 120.58(16) . . ?
C19 C18 N2 118.77(16) . . ?
C20 C19 C18 119.31(17) . . ?
C20 C19 C24 121.36(16) . . ?
C18 C19 C24 119.05(16) . . ?
C19 C20 C21 120.17(17) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
O3 C21 C22 124.60(17) . . ?
O3 C21 C20 114.79(16) . . ?
C22 C21 C20 120.60(17) . . ?
C21 C22 C23 119.97(17) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 119.29(16) . . ?
C18 C23 C37 118.98(16) . . ?
C22 C23 C37 121.63(16) . . ?
C19 C24 C31 113.13(15) . . ?
C19 C24 C25 109.13(15) . . ?
C31 C24 C25 113.75(16) . . ?
C19 C24 H24 106.8 . . ?
C31 C24 H24 106.8 . . ?
C25 C24 H24 106.8 . . ?
C26 C25 C30 118.4(2) . . ?
C26 C25 C24 120.15(19) . . ?
C30 C25 C24 121.45(18) . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 119.7(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.9(2) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C36 118.58(18) . . ?
C32 C31 C24 122.86(18) . . ?
C36 C31 C24 118.56(18) . . ?
C31 C32 C33 120.38(19) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 121.1(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C44 C37 C23 109.58(14) . . ?
C44 C37 C38 114.29(15) . . ?
C23 C37 C38 113.92(15) . . ?
C44 C37 H37 106.1 . . ?
C23 C37 H37 106.1 . . ?
C38 C37 H37 106.1 . . ?
C43 C38 C39 118.15(17) . . ?
C43 C38 C37 122.94(17) . . ?
C39 C38 C37 118.80(16) . . ?
C40 C39 C38 121.24(18) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 120.12(19) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 119.48(18) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C43 120.22(19) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 120.78(19) . . ?
C38 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C49 118.49(17) . . ?
C45 C44 C37 119.71(17) . . ?
C49 C44 C37 121.69(16) . . ?
C46 C45 C44 120.77(19) . . ?
C46 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C45 120.37(19) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 119.40(19) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C49 C48 C47 120.17(19) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C44 120.78(18) . . ?
C48 C49 H49 119.6 . . ?
C44 C49 H49 119.6 . . ?
O3 C50 H50A 109.5 . . ?
O3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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
C5 N1 C1 C2 0.3(3) . . . . ?
Pd1 N1 C1 C2 -173.74(16) . . . . ?
N1 C1 C2 C3 0.7(3) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C1 N1 C5 C4 -1.2(3) . . . . ?
Pd1 N1 C5 C4 172.41(15) . . . . ?
C3 C4 C5 N1 1.1(3) . . . . ?
Pd1 O1 C7 C8 6.4(3) . . . . ?
Pd1 O1 C7 C12 -173.27(12) . . . . ?
O1 C7 C8 C17 -0.8(3) . . . . ?
C12 C7 C8 C17 178.93(17) . . . . ?
O1 C7 C8 C9 179.97(18) . . . . ?
C12 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C10 2.7(3) . . . . ?
C17 C8 C9 C10 -176.65(18) . . . . ?
C8 C9 C10 C11 -2.2(3) . . . . ?
C9 C10 C11 C16 179.43(19) . . . . ?
C9 C10 C11 C12 -0.7(3) . . . . ?
C16 C11 C12 C13 1.3(3) . . . . ?
C10 C11 C12 C13 -178.61(17) . . . . ?
C16 C11 C12 C7 -177.16(17) . . . . ?
C10 C11 C12 C7 2.9(3) . . . . ?
O1 C7 C12 C13 -1.1(3) . . . . ?
C8 C7 C12 C13 179.17(17) . . . . ?
O1 C7 C12 C11 177.33(17) . . . . ?
C8 C7 C12 C11 -2.4(3) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C7 C12 C13 C14 177.74(18) . . . . ?
C12 C13 C14 C15 -0.3(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C11 -0.1(3) . . . . ?
C12 C11 C16 C15 -0.9(3) . . . . ?
C10 C11 C16 C15 179.00(19) . . . . ?
C18 N2 C17 C8 178.79(18) . . . . ?
Pd1 N2 C17 C8 3.6(3) . . . . ?
C7 C8 C17 N2 -4.9(3) . . . . ?
C9 C8 C17 N2 174.35(18) . . . . ?
C17 N2 C18 C23 89.3(2) . . . . ?
Pd1 N2 C18 C23 -95.39(18) . . . . ?
C17 N2 C18 C19 -92.8(2) . . . . ?
Pd1 N2 C18 C19 82.48(18) . . . . ?
C23 C18 C19 C20 1.4(3) . . . . ?
N2 C18 C19 C20 -176.51(16) . . . . ?
C23 C18 C19 C24 -172.67(16) . . . . ?
N2 C18 C19 C24 9.5(2) . . . . ?
C18 C19 C20 C21 -2.1(3) . . . . ?
C24 C19 C20 C21 171.81(17) . . . . ?
C50 O3 C21 C22 -8.7(3) . . . . ?
C50 O3 C21 C20 170.25(17) . . . . ?
C19 C20 C21 O3 -178.04(16) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
O3 C21 C22 C23 179.84(17) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C19 C18 C23 C22 0.5(3) . . . . ?
N2 C18 C23 C22 178.35(16) . . . . ?
C19 C18 C23 C37 177.00(16) . . . . ?
N2 C18 C23 C37 -5.2(2) . . . . ?
C21 C22 C23 C18 -1.7(3) . . . . ?
C21 C22 C23 C37 -178.07(16) . . . . ?
C20 C19 C24 C31 28.0(2) . . . . ?
C18 C19 C24 C31 -158.14(16) . . . . ?
C20 C19 C24 C25 -99.8(2) . . . . ?
C18 C19 C24 C25 74.1(2) . . . . ?
C19 C24 C25 C26 -146.18(18) . . . . ?
C31 C24 C25 C26 86.4(2) . . . . ?
C19 C24 C25 C30 32.0(2) . . . . ?
C31 C24 C25 C30 -95.4(2) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
C24 C25 C26 C27 177.75(19) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C26 C27 C28 C29 2.7(4) . . . . ?
C27 C28 C29 C30 -2.5(4) . . . . ?
C26 C25 C30 C29 0.7(3) . . . . ?
C24 C25 C30 C29 -177.5(2) . . . . ?
C28 C29 C30 C25 0.8(4) . . . . ?
C19 C24 C31 C32 -108.3(2) . . . . ?
C25 C24 C31 C32 17.0(3) . . . . ?
C19 C24 C31 C36 71.7(2) . . . . ?
C25 C24 C31 C36 -163.04(18) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
C24 C31 C32 C33 -179.29(18) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 C35 C36 C31 -0.3(4) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
C24 C31 C36 C35 179.5(2) . . . . ?
C18 C23 C37 C44 -74.7(2) . . . . ?
C22 C23 C37 C44 101.71(19) . . . . ?
C18 C23 C37 C38 155.87(16) . . . . ?
C22 C23 C37 C38 -27.7(2) . . . . ?
C44 C37 C38 C43 -1.1(3) . . . . ?
C23 C37 C38 C43 125.96(19) . . . . ?
C44 C37 C38 C39 175.12(16) . . . . ?
C23 C37 C38 C39 -57.8(2) . . . . ?
C43 C38 C39 C40 0.4(3) . . . . ?
C37 C38 C39 C40 -175.98(17) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C42 -0.4(3) . . . . ?
C40 C41 C42 C43 0.5(3) . . . . ?
C39 C38 C43 C42 -0.3(3) . . . . ?
C37 C38 C43 C42 175.88(17) . . . . ?
C41 C42 C43 C38 -0.1(3) . . . . ?
C23 C37 C44 C45 135.91(18) . . . . ?
C38 C37 C44 C45 -94.8(2) . . . . ?
C23 C37 C44 C49 -40.3(2) . . . . ?
C38 C37 C44 C49 88.9(2) . . . . ?
C49 C44 C45 C46 1.2(3) . . . . ?
C37 C44 C45 C46 -175.10(18) . . . . ?
C44 C45 C46 C47 -0.1(3) . . . . ?
C45 C46 C47 C48 -1.1(3) . . . . ?
C46 C47 C48 C49 1.1(3) . . . . ?
C47 C48 C49 C44 0.1(3) . . . . ?
C45 C44 C49 C48 -1.2(3) . . . . ?
C37 C44 C49 C48 175.02(18) . . . . ?

_refine_diff_density_max         0.550
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.069

