# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Pd1
_database_code_depnum_ccdc_archive 'CCDC 2014440'
loop_
_audit_author_name
_audit_author_address
'Prof. Jitendra K. Bera'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H43 I2 N3 P2 Pd'
_chemical_formula_weight         1144.04

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'
P P 0.1023 0.0942 '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'
I I -0.4742 1.8119 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0016(14)
_cell_length_b                   17.0493(14)
_cell_length_c                   16.9889(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.5670(10)
_cell_angle_gamma                90
_cell_volume                     4806.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9515
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.85

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.776
_shelx_estimated_absorpt_T_min   0.655
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30117
_diffrn_reflns_av_unetI/netI     0.1176
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.687
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             11790
_reflns_number_gt                6510
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0587P)²+2.4075P] 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         11790
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1193
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
I1 I 0.39755(3) 0.67339(2) 0.58519(3) 0.03824(13) Uani 1 1 d . . . . .
Pd1 Pd 0.32271(3) 0.60330(2) 0.68835(3) 0.02522(12) Uani 1 1 d . . . . .
P2 P 0.38784(10) 0.68332(8) 0.79505(9) 0.0276(3) Uani 1 1 d . . . . .
P1 P 0.24035(9) 0.53591(9) 0.58199(9) 0.0291(4) Uani 1 1 d . . . . .
N1 N 0.1676(3) 0.5237(3) 0.8360(3) 0.0365(13) Uani 1 1 d . . . . .
N2 N 0.2852(3) 0.4930(3) 0.8131(3) 0.0287(11) Uani 1 1 d . . . . .
C12 C 0.1559(4) 0.3159(4) 0.9686(4) 0.0482(18) Uani 1 1 d . . . . .
H12 H 0.162732 0.279567 0.928174 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2579(4) 0.5581(3) 0.7628(3) 0.0292(13) Uani 1 1 d . . . . .
C11 C 0.1901(4) 0.3907(4) 0.9703(4) 0.0389(15) Uani 1 1 d . . . . .
C9 C 0.1862(4) 0.5746(4) 0.7791(4) 0.0342(14) Uani 1 1 d . . . . .
H9 H 0.152163 0.616082 0.754711 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3538(4) 0.4476(3) 0.8138(4) 0.0330(14) Uani 1 1 d . . . . .
C4 C 0.3668(4) 0.3818(3) 0.8657(4) 0.0345(15) Uani 1 1 d . . . . .
C8 C 0.2295(4) 0.4741(3) 0.8587(4) 0.0307(14) Uani 1 1 d . . . . .
C6 C 0.3095(4) 0.3659(4) 0.9157(4) 0.0443(17) Uani 1 1 d . . . . .
H6 H 0.319206 0.322545 0.951557 0.053 Uiso 1 1 calc R U . . .
C7 C 0.2435(4) 0.4095(4) 0.9138(4) 0.0386(16) Uani 1 1 d . . . . .
C15 C 0.1327(5) 0.4226(6) 1.0849(5) 0.071(3) Uani 1 1 d . . . . .
H15 H 0.124238 0.458630 1.124906 0.086 Uiso 1 1 calc R U . . .
C16 C 0.1768(5) 0.4435(4) 1.0277(5) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.197944 0.495116 1.028229 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1012(5) 0.3452(6) 1.0810(6) 0.075(3) Uani 1 1 d . . . . .
H14 H 0.071220 0.328828 1.119259 0.090 Uiso 1 1 calc R U . . .
C13 C 0.1132(5) 0.2945(5) 1.0236(5) 0.064(2) Uani 1 1 d . . . . .
H13 H 0.091369 0.243041 1.021883 0.077 Uiso 1 1 calc R U . . .
I2 I 0.02940(5) 0.32431(4) 0.30461(4) 0.0932(3) Uani 1 1 d . . . . .
C23 C 0.3061(4) 0.6729(3) 0.9225(4) 0.0381(15) Uani 1 1 d . . . . .
H23 H 0.268335 0.709022 0.892951 0.046 Uiso 1 1 calc R U . . .
N3 N 0.4016(3) 0.4695(3) 0.7656(3) 0.0397(13) Uani 1 1 d . . . . .
C2 C 0.4837(4) 0.3583(4) 0.8138(4) 0.0444(17) Uani 1 1 d . . . . .
H2 H 0.529894 0.327918 0.811282 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3747(4) 0.6523(3) 0.8938(4) 0.0316(14) Uani 1 1 d . . . . .
C3 C 0.4348(4) 0.3368(4) 0.8643(4) 0.0446(17) Uani 1 1 d . . . . .
H3 H 0.447107 0.291874 0.897812 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2935(4) 0.6415(4) 0.9925(4) 0.0441(17) Uani 1 1 d . . . . .
H22 H 0.248392 0.658118 1.012858 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4277(4) 0.5978(4) 0.9378(4) 0.0452(17) Uani 1 1 d . . . . .
H19 H 0.474490 0.582762 0.919564 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4129(5) 0.5657(4) 1.0073(4) 0.0492(18) Uani 1 1 d . . . . .
H20 H 0.449775 0.529063 1.037184 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3448(5) 0.5864(4) 1.0336(4) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.333470 0.562487 1.080398 0.064 Uiso 1 1 calc R U . . .
C1 C 0.4654(4) 0.4241(4) 0.7669(4) 0.0461(18) Uani 1 1 d . . . . .
H1 H 0.500820 0.438194 0.732992 0.055 Uiso 1 1 calc R U . . .
C53 C 0.2895(4) 0.4718(3) 0.5216(4) 0.0352(15) Uani 1 1 d . . . . .
C30 C 0.4991(4) 0.6896(4) 0.8119(4) 0.0337(14) Uani 1 1 d . . . . .
C36 C 0.1828(4) 0.6095(4) 0.5153(4) 0.0356(15) Uani 1 1 d . . . . .
C24 C 0.3465(4) 0.7828(3) 0.7835(4) 0.0306(14) Uani 1 1 d . . . . .
C42 C 0.1670(4) 0.4690(4) 0.6115(4) 0.0353(15) Uani 1 1 d . . . . .
C25 C 0.2876(4) 0.8000(4) 0.7150(4) 0.0431(17) Uani 1 1 d . . . . .
H25 H 0.271188 0.761278 0.674552 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5438(4) 0.7446(4) 0.8630(5) 0.0516(19) Uani 1 1 d . . . . .
H31 H 0.517151 0.782873 0.888442 0.062 Uiso 1 1 calc R U . . .
C41 C 0.1842(4) 0.6138(4) 0.4334(4) 0.0461(17) Uani 1 1 d . . . . .
H41 H 0.211666 0.575397 0.409083 0.055 Uiso 1 1 calc R U . . .
C35 C 0.5390(4) 0.6341(4) 0.7770(4) 0.0501(19) Uani 1 1 d . . . . .
H35 H 0.509192 0.596012 0.741925 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3680(4) 0.8410(4) 0.8428(4) 0.0457(18) Uani 1 1 d . . . . .
H29 H 0.405475 0.829150 0.891562 0.055 Uiso 1 1 calc R U . . .
C37 C 0.1417(4) 0.6676(4) 0.5502(5) 0.0517(19) Uani 1 1 d . . . . .
H37 H 0.141102 0.665338 0.605998 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4109(5) 0.4166(4) 0.4903(5) 0.055(2) Uani 1 1 d . . . . .
H49 H 0.467945 0.411605 0.502608 0.066 Uiso 1 1 calc R U . . .
C48 C 0.3724(4) 0.4655(4) 0.5362(4) 0.0426(17) Uani 1 1 d . . . . .
H48 H 0.404249 0.495259 0.578700 0.051 Uiso 1 1 calc R U . . .
C47 C 0.1981(5) 0.4019(4) 0.6514(4) 0.0473(18) Uani 1 1 d . . . . .
H47 H 0.253303 0.389088 0.656043 0.057 Uiso 1 1 calc R U . . .
C27 C 0.2781(5) 0.9322(4) 0.7633(5) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.255859 0.983484 0.755730 0.072 Uiso 1 1 calc R U . . .
C46 C 0.1487(5) 0.3525(4) 0.6853(4) 0.054(2) Uani 1 1 d . . . . .
H46 H 0.170117 0.306835 0.714230 0.064 Uiso 1 1 calc R U . . .
C38 C 0.1026(4) 0.7269(5) 0.5033(5) 0.061(2) Uani 1 1 d . . . . .
H38 H 0.073727 0.764963 0.526526 0.073 Uiso 1 1 calc R U . . .
C28 C 0.3351(5) 0.9153(4) 0.8309(5) 0.055(2) Uani 1 1 d . . . . .
H28 H 0.352352 0.954958 0.870164 0.066 Uiso 1 1 calc R U . . .
C26 C 0.2526(5) 0.8753(4) 0.7061(5) 0.062(2) Uani 1 1 d . . . . .
H26 H 0.211125 0.886747 0.660250 0.074 Uiso 1 1 calc R U . . .
C52 C 0.2418(5) 0.4278(4) 0.4579(4) 0.0490(18) Uani 1 1 d . . . . .
H52 H 0.184703 0.431734 0.447439 0.059 Uiso 1 1 calc R U . . .
C17 C 0.0895(4) 0.5235(5) 0.8595(5) 0.056(2) Uani 1 1 d . . . . .
H17A H 0.071443 0.469337 0.863081 0.084 Uiso 1 1 calc R U . . .
H17B H 0.049837 0.551954 0.818958 0.084 Uiso 1 1 calc R U . . .
H17C H 0.094989 0.549230 0.911981 0.084 Uiso 1 1 calc R U . . .
C51 C 0.2773(7) 0.3800(4) 0.4115(5) 0.069(3) Uani 1 1 d . . . . .
H51 H 0.245039 0.349784 0.369580 0.083 Uiso 1 1 calc R U . . .
C39 C 0.1046(5) 0.7327(5) 0.4216(6) 0.063(2) Uani 1 1 d . . . . .
H39 H 0.078904 0.775227 0.390045 0.075 Uiso 1 1 calc R U . . .
C43 C 0.0865(5) 0.4863(5) 0.6009(5) 0.062(2) Uani 1 1 d . . . . .
H43 H 0.064518 0.531646 0.571649 0.074 Uiso 1 1 calc R U . . .
C32 C 0.6266(5) 0.7440(5) 0.8769(5) 0.063(2) Uani 1 1 d . . . . .
H32 H 0.656546 0.782200 0.911681 0.075 Uiso 1 1 calc R U . . .
C33 C 0.6661(5) 0.6897(6) 0.8417(5) 0.065(2) Uani 1 1 d . . . . .
H33 H 0.723217 0.690225 0.850771 0.078 Uiso 1 1 calc R U . . .
C50 C 0.3641(7) 0.3754(4) 0.4262(5) 0.069(3) Uani 1 1 d . . . . .
H50 H 0.389110 0.344299 0.392268 0.082 Uiso 1 1 calc R U . . .
C40 C 0.1437(5) 0.6765(5) 0.3878(5) 0.057(2) Uani 1 1 d . . . . .
H40 H 0.143721 0.679687 0.331970 0.069 Uiso 1 1 calc R U . . .
C34 C 0.6216(5) 0.6332(6) 0.7922(5) 0.071(3) Uani 1 1 d . . . . .
H34 H 0.648599 0.593739 0.768677 0.085 Uiso 1 1 calc R U . . .
C45 C 0.0699(6) 0.3708(6) 0.6761(5) 0.076(3) Uani 1 1 d . . . . .
H45 H 0.036017 0.337928 0.699388 0.091 Uiso 1 1 calc R U . . .
C44 C 0.0380(5) 0.4365(6) 0.6337(6) 0.081(3) Uani 1 1 d . . . . .
H44 H -0.017880 0.447554 0.626836 0.097 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
I1 Pd1 2.6625(6) . ?
Pd1 C10 2.003(6) . ?
Pd1 P1 2.3334(16) . ?
Pd1 P2 2.3452(16) . ?
P2 C18 1.818(6) . ?
P2 C24 1.830(6) . ?
P2 C30 1.854(6) . ?
P1 C53 1.822(6) . ?
P1 C36 1.825(6) . ?
P1 C42 1.838(6) . ?
N1 C8 1.340(7) . ?
N1 C9 1.385(7) . ?
N1 C17 1.467(8) . ?
N2 C8 1.386(7) . ?
N2 C5 1.396(7) . ?
N2 C10 1.417(7) . ?
C12 C13 1.352(10) . ?
C12 C11 1.401(9) . ?
C10 C9 1.338(8) . ?
C11 C16 1.382(9) . ?
C11 C7 1.492(9) . ?
C5 N3 1.326(8) . ?
C5 C4 1.414(8) . ?
C4 C3 1.393(8) . ?
C4 C6 1.450(9) . ?
C8 C7 1.430(8) . ?
C6 C7 1.341(9) . ?
C15 C16 1.397(10) . ?
C15 C14 1.421(12) . ?
C14 C13 1.352(12) . ?
C23 C22 1.364(9) . ?
C23 C18 1.403(9) . ?
N3 C1 1.330(8) . ?
C2 C3 1.367(9) . ?
C2 C1 1.373(9) . ?
C18 C19 1.392(9) . ?
C22 C21 1.367(10) . ?
C19 C20 1.373(9) . ?
C20 C21 1.375(10) . ?
C53 C48 1.381(9) . ?
C53 C52 1.419(9) . ?
C30 C35 1.372(9) . ?
C30 C31 1.387(9) . ?
C36 C41 1.399(9) . ?
C36 C37 1.415(9) . ?
C24 C25 1.392(9) . ?
C24 C29 1.404(9) . ?
C42 C43 1.374(10) . ?
C42 C47 1.376(9) . ?
C25 C26 1.409(9) . ?
C31 C32 1.375(10) . ?
C41 C40 1.408(10) . ?
C35 C34 1.372(10) . ?
C29 C28 1.383(10) . ?
C37 C38 1.368(10) . ?
C49 C50 1.391(12) . ?
C49 C48 1.397(9) . ?
C47 C46 1.399(9) . ?
C27 C28 1.362(11) . ?
C27 C26 1.376(11) . ?
C46 C45 1.350(12) . ?
C38 C39 1.398(11) . ?
C52 C51 1.363(10) . ?
C51 C50 1.444(12) . ?
C39 C40 1.362(11) . ?
C43 C44 1.383(11) . ?
C32 C33 1.357(11) . ?
C33 C34 1.388(12) . ?
C45 C44 1.377(12) . ?

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
C10 Pd1 P1 88.81(17) . . ?
C10 Pd1 P2 88.18(17) . . ?
P1 Pd1 P2 171.07(6) . . ?
C10 Pd1 I1 174.51(17) . . ?
P1 Pd1 I1 90.20(4) . . ?
P2 Pd1 I1 91.99(4) . . ?
C18 P2 C24 104.3(3) . . ?
C18 P2 C30 101.5(3) . . ?
C24 P2 C30 108.5(3) . . ?
C18 P2 Pd1 114.3(2) . . ?
C24 P2 Pd1 110.5(2) . . ?
C30 P2 Pd1 116.6(2) . . ?
C53 P1 C36 108.2(3) . . ?
C53 P1 C42 101.7(3) . . ?
C36 P1 C42 107.0(3) . . ?
C53 P1 Pd1 117.4(2) . . ?
C36 P1 Pd1 107.0(2) . . ?
C42 P1 Pd1 115.0(2) . . ?
C8 N1 C9 108.2(5) . . ?
C8 N1 C17 128.4(5) . . ?
C9 N1 C17 123.2(5) . . ?
C8 N2 C5 122.5(5) . . ?
C8 N2 C10 110.2(5) . . ?
C5 N2 C10 127.1(5) . . ?
C13 C12 C11 121.0(7) . . ?
C9 C10 N2 103.5(5) . . ?
C9 C10 Pd1 134.5(5) . . ?
N2 C10 Pd1 122.0(4) . . ?
C16 C11 C12 118.5(6) . . ?
C16 C11 C7 122.1(6) . . ?
C12 C11 C7 119.4(6) . . ?
C10 C9 N1 111.7(5) . . ?
N3 C5 N2 117.4(5) . . ?
N3 C5 C4 125.1(6) . . ?
N2 C5 C4 117.5(5) . . ?
C3 C4 C5 116.3(6) . . ?
C3 C4 C6 125.1(6) . . ?
C5 C4 C6 118.6(6) . . ?
N1 C8 N2 106.4(5) . . ?
N1 C8 C7 133.0(6) . . ?
N2 C8 C7 120.5(5) . . ?
C7 C6 C4 123.2(6) . . ?
C6 C7 C8 117.5(6) . . ?
C6 C7 C11 119.2(6) . . ?
C8 C7 C11 123.3(6) . . ?
C16 C15 C14 117.3(8) . . ?
C11 C16 C15 121.4(7) . . ?
C13 C14 C15 120.8(7) . . ?
C12 C13 C14 121.0(8) . . ?
C22 C23 C18 120.4(6) . . ?
C5 N3 C1 115.7(6) . . ?
C3 C2 C1 119.5(6) . . ?
C19 C18 C23 118.0(6) . . ?
C19 C18 P2 119.7(5) . . ?
C23 C18 P2 121.7(5) . . ?
C2 C3 C4 118.9(6) . . ?
C23 C22 C21 120.8(7) . . ?
C20 C19 C18 120.7(6) . . ?
C19 C20 C21 120.1(7) . . ?
C22 C21 C20 120.0(6) . . ?
N3 C1 C2 124.5(7) . . ?
C48 C53 C52 119.2(6) . . ?
C48 C53 P1 121.4(5) . . ?
C52 C53 P1 119.4(5) . . ?
C35 C30 C31 118.8(6) . . ?
C35 C30 P2 118.5(5) . . ?
C31 C30 P2 122.5(5) . . ?
C41 C36 C37 119.8(6) . . ?
C41 C36 P1 122.1(5) . . ?
C37 C36 P1 117.9(5) . . ?
C25 C24 C29 118.6(6) . . ?
C25 C24 P2 118.3(5) . . ?
C29 C24 P2 123.0(5) . . ?
C43 C42 C47 120.5(6) . . ?
C43 C42 P1 123.2(5) . . ?
C47 C42 P1 116.1(5) . . ?
C24 C25 C26 119.5(7) . . ?
C32 C31 C30 120.2(7) . . ?
C36 C41 C40 118.4(7) . . ?
C34 C35 C30 120.6(7) . . ?
C28 C29 C24 120.6(7) . . ?
C38 C37 C36 119.6(7) . . ?
C50 C49 C48 118.6(8) . . ?
C53 C48 C49 122.0(7) . . ?
C42 C47 C46 120.2(7) . . ?
C28 C27 C26 120.2(7) . . ?
C45 C46 C47 118.8(7) . . ?
C37 C38 C39 121.2(8) . . ?
C27 C28 C29 120.6(7) . . ?
C27 C26 C25 120.4(8) . . ?
C51 C52 C53 120.4(8) . . ?
C52 C51 C50 119.8(8) . . ?
C40 C39 C38 119.2(7) . . ?
C42 C43 C44 118.7(8) . . ?
C33 C32 C31 121.0(7) . . ?
C32 C33 C34 118.9(8) . . ?
C49 C50 C51 119.9(7) . . ?
C39 C40 C41 121.8(7) . . ?
C35 C34 C33 120.4(8) . . ?
C46 C45 C44 121.1(8) . . ?
C45 C44 C43 120.5(8) . . ?

_refine_diff_density_max         1.456
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_Pd2
_database_code_depnum_ccdc_archive 'CCDC 2014441'
loop_
_audit_author_name
_audit_author_address
'Prof. Jitendra K. Bera'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-10-06 downloaded from the CCDC.
;
_audit_creation_date             2018-10-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H43 N3 P2 Pd, 2(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C56 H49 Cl6 F12 N3 O P4 Pd'
_chemical_formula_weight         1450.96
_chemical_melting_point          ?
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.1613(12)
_cell_length_b                   14.5225(12)
_cell_length_c                   31.355(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.944(2)
_cell_angle_gamma                90
_cell_volume                     5935.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16409
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.89
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            59486
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         2.416
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10484
_reflns_number_total             14796
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         14796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+6.9930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1111
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C56(H56A,H56B)
2.b Aromatic/amide H refined with riding coordinates:
 C33(H33), C49(H49), C6(H6), C43(H43), C29(H29), C37(H37), C23(H23), C28(H28),
 C9(H9), C44(H44), C1(H1), C35(H35), C27(H27), C45(H45), C26(H26), C2(H2),
 C25(H25), C50(H50), C19(H19), C38(H38), C3(H3), C51(H51), C46(H46), C17(H17),
 C15(H15), C47(H47), C14(H14), C22(H22), C20(H20), C13(H13), C41(H41), C31(H31),
  C21(H21), C34(H34), C32(H32), C40(H40), C16(H16), C39(H39), C53(H53), C52(H52)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.62855(2) 0.75266(2) 0.13496(2) 0.01231(6) Uani 1 1 d . . . . .
P2 P 0.53665(6) 0.67941(5) 0.18515(2) 0.01392(16) Uani 1 1 d . . . . .
P1 P 0.56835(6) 0.65933(5) 0.07975(2) 0.01320(15) Uani 1 1 d . . . . .
P3 P 1.02935(7) 0.66919(7) 0.15786(3) 0.0316(2) Uani 1 1 d . . . . .
N1 N 0.69391(18) 0.85278(16) 0.18231(7) 0.0131(5) Uani 1 1 d . . . . .
C8 C 0.8772(2) 0.9048(2) 0.11203(9) 0.0157(6) Uani 1 1 d . . . . .
C24 C 0.6061(2) 0.54163(19) 0.09274(9) 0.0144(6) Uani 1 1 d . . . . .
N3 N 0.87521(18) 0.86146(17) 0.07429(8) 0.0167(5) Uani 1 1 d . . . . .
N2 N 0.79478(17) 0.87222(15) 0.12915(7) 0.0129(5) Uani 1 1 d . . . . .
C18 C 0.6145(2) 0.6789(2) 0.02849(9) 0.0150(6) Uani 1 1 d . . . . .
C33 C 0.2202(2) 0.6837(2) 0.03836(11) 0.0286(8) Uani 1 1 d . . . . .
H33 H 0.148001 0.687083 0.030218 0.034 Uiso 1 1 calc R . . . .
C49 C 0.6174(2) 0.6650(2) 0.27307(9) 0.0172(6) Uani 1 1 d . . . . .
H49 H 0.549460 0.675386 0.279023 0.021 Uiso 1 1 calc R . . . .
C6 C 0.9202(2) 0.9988(2) 0.17385(10) 0.0194(7) Uani 1 1 d . . . . .
H6 H 0.962009 1.044324 0.189360 0.023 Uiso 1 1 calc R . . . .
C43 C 0.3773(2) 0.5585(2) 0.15511(9) 0.0191(6) Uani 1 1 d . . . . .
H43 H 0.338655 0.612241 0.146506 0.023 Uiso 1 1 calc R . . . .
C29 C 0.5435(2) 0.4655(2) 0.08156(9) 0.0166(6) Uani 1 1 d . . . . .
H29 H 0.475228 0.473671 0.067737 0.020 Uiso 1 1 calc R . . . .
C5 C 0.7736(2) 0.89721(19) 0.16885(9) 0.0137(6) Uani 1 1 d . . . . .
C4 C 0.8349(2) 0.9627(2) 0.19230(9) 0.0165(6) Uani 1 1 d . . . . .
C37 C 0.4249(2) 0.8409(2) 0.18995(10) 0.0202(7) Uani 1 1 d . . . . .
H37 H 0.466939 0.865218 0.170358 0.024 Uiso 1 1 calc R . . . .
C30 C 0.4307(2) 0.66853(19) 0.06384(9) 0.0151(6) Uani 1 1 d . . . . .
C23 C 0.6800(3) 0.6178(2) 0.01181(10) 0.0231(7) Uani 1 1 d . . . . .
H23 H 0.701516 0.563215 0.027118 0.028 Uiso 1 1 calc R . . . .
C28 C 0.5821(2) 0.3775(2) 0.09082(10) 0.0227(7) Uani 1 1 d . . . . .
H28 H 0.539673 0.325428 0.083235 0.027 Uiso 1 1 calc R . . . .
C9 C 0.7913(2) 0.8029(2) 0.06857(10) 0.0180(6) Uani 1 1 d . . . . .
H9 H 0.773509 0.764525 0.044137 0.022 Uiso 1 1 calc R . . . .
C44 C 0.3343(2) 0.4723(2) 0.14663(10) 0.0230(7) Uani 1 1 d . . . . .
H44 H 0.266528 0.466962 0.131806 0.028 Uiso 1 1 calc R . . . .
C42 C 0.4774(2) 0.5667(2) 0.17627(9) 0.0171(6) Uani 1 1 d . . . . .
C1 C 0.6708(2) 0.8779(2) 0.22073(9) 0.0173(6) Uani 1 1 d . . . . .
H1 H 0.614835 0.848440 0.231305 0.021 Uiso 1 1 calc R . . . .
C35 C 0.3719(2) 0.7270(2) 0.08546(10) 0.0188(6) Uani 1 1 d . . . . .
H35 H 0.403875 0.762688 0.108962 0.023 Uiso 1 1 calc R . . . .
C27 C 0.6811(3) 0.3649(2) 0.11088(11) 0.0255(7) Uani 1 1 d . . . . .
H27 H 0.706414 0.304481 0.117259 0.031 Uiso 1 1 calc R . . . .
C10 C 0.7380(2) 0.80779(19) 0.10262(9) 0.0135(6) Uani 1 1 d . . . . .
C45 C 0.3898(3) 0.3939(2) 0.15970(10) 0.0259(7) Uani 1 1 d . . . . .
H45 H 0.360076 0.334838 0.153664 0.031 Uiso 1 1 calc R . . . .
C26 C 0.7435(3) 0.4401(2) 0.12169(10) 0.0256(7) Uani 1 1 d . . . . .
H26 H 0.811860 0.431221 0.135301 0.031 Uiso 1 1 calc R . . . .
C2 C 0.7251(2) 0.9456(2) 0.24619(10) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.705123 0.961850 0.273183 0.023 Uiso 1 1 calc R . . . .
C25 C 0.7066(2) 0.5288(2) 0.11276(10) 0.0204(7) Uani 1 1 d . . . . .
H25 H 0.749712 0.580396 0.120248 0.024 Uiso 1 1 calc R . . . .
C12 C 1.0353(2) 1.0062(2) 0.11731(9) 0.0185(6) Uani 1 1 d . . . . .
C50 C 0.6968(2) 0.6532(2) 0.30676(10) 0.0221(7) Uani 1 1 d . . . . .
H50 H 0.682938 0.655666 0.335682 0.026 Uiso 1 1 calc R . . . .
C19 C 0.5837(2) 0.7585(2) 0.00574(10) 0.0221(7) Uani 1 1 d . . . . .
H19 H 0.539291 0.800756 0.017079 0.027 Uiso 1 1 calc R . . . .
C7 C 0.9438(2) 0.9707(2) 0.13501(10) 0.0173(6) Uani 1 1 d . . . . .
C38 C 0.3510(3) 0.8963(2) 0.20502(11) 0.0282(8) Uani 1 1 d . . . . .
H38 H 0.343060 0.958528 0.195831 0.034 Uiso 1 1 calc R . . . .
C36 C 0.4371(2) 0.7496(2) 0.20364(9) 0.0168(6) Uani 1 1 d . . . . .
C3 C 0.8072(2) 0.9886(2) 0.23219(10) 0.0200(7) Uani 1 1 d . . . . .
H3 H 0.844382 1.034950 0.249134 0.024 Uiso 1 1 calc R . . . .
C51 C 0.7959(2) 0.6379(2) 0.29841(10) 0.0228(7) Uani 1 1 d . . . . .
H51 H 0.849975 0.630349 0.321542 0.027 Uiso 1 1 calc R . . . .
C46 C 0.4880(3) 0.4010(2) 0.18148(10) 0.0240(7) Uani 1 1 d . . . . .
H46 H 0.525523 0.347134 0.190884 0.029 Uiso 1 1 calc R . . . .
C17 C 1.1257(2) 0.9550(2) 0.12213(10) 0.0218(7) Uani 1 1 d . . . . .
H17 H 1.129236 0.897768 0.136953 0.026 Uiso 1 1 calc R . . . .
C15 C 1.2052(3) 1.0711(2) 0.08350(10) 0.0263(7) Uani 1 1 d . . . . .
H15 H 1.262984 1.092632 0.071312 0.032 Uiso 1 1 calc R . . . .
C47 C 0.5319(2) 0.4873(2) 0.18957(10) 0.0197(6) Uani 1 1 d . . . . .
H47 H 0.599750 0.492241 0.204325 0.024 Uiso 1 1 calc R . . . .
C14 C 1.1169(3) 1.1228(2) 0.07950(10) 0.0265(8) Uani 1 1 d . . . . .
H14 H 1.114554 1.180723 0.065307 0.032 Uiso 1 1 calc R . . . .
C22 C 0.7141(3) 0.6367(2) -0.02730(11) 0.0314(8) Uani 1 1 d . . . . .
H22 H 0.758559 0.594685 -0.038759 0.038 Uiso 1 1 calc R . . . .
C20 C 0.6174(3) 0.7767(2) -0.03350(11) 0.0283(8) Uani 1 1 d . . . . .
H20 H 0.595116 0.830582 -0.049229 0.034 Uiso 1 1 calc R . . . .
C13 C 1.0311(2) 1.0906(2) 0.09616(10) 0.0223(7) Uani 1 1 d . . . . .
H13 H 0.969797 1.125988 0.093107 0.027 Uiso 1 1 calc R . . . .
C41 C 0.3743(2) 0.7149(2) 0.23239(10) 0.0218(7) Uani 1 1 d . . . . .
H41 H 0.381524 0.652712 0.241770 0.026 Uiso 1 1 calc R . . . .
C31 C 0.3836(2) 0.6202(2) 0.02770(10) 0.0216(7) Uani 1 1 d . . . . .
H31 H 0.423507 0.582213 0.011760 0.026 Uiso 1 1 calc R . . . .
C21 C 0.6836(3) 0.7160(3) -0.04949(11) 0.0310(8) Uani 1 1 d . . . . .
H21 H 0.708142 0.729120 -0.075937 0.037 Uiso 1 1 calc R . . . .
C34 C 0.2666(2) 0.7338(2) 0.07297(11) 0.0261(7) Uani 1 1 d . . . . .
H34 H 0.226615 0.772945 0.088335 0.031 Uiso 1 1 calc R . . . .
C32 C 0.2794(3) 0.6281(2) 0.01540(11) 0.0288(8) Uani 1 1 d . . . . .
H32 H 0.247603 0.595161 -0.009046 0.035 Uiso 1 1 calc R . . . .
C40 C 0.3018(2) 0.7709(3) 0.24718(11) 0.0303(8) Uani 1 1 d . . . . .
H40 H 0.260015 0.747345 0.267071 0.036 Uiso 1 1 calc R . . . .
C16 C 1.2103(2) 0.9880(2) 0.10519(11) 0.0262(7) Uani 1 1 d . . . . .
H16 H 1.272124 0.953334 0.108460 0.031 Uiso 1 1 calc R . . . .
C39 C 0.2897(3) 0.8610(3) 0.23313(12) 0.0330(9) Uani 1 1 d . . . . .
H39 H 0.238742 0.898726 0.242986 0.040 Uiso 1 1 calc R . . . .
P4 P 0.57058(7) 0.09769(6) 0.13597(3) 0.02275(18) Uani 1 1 d . . . . .
Cl2 Cl 0.95399(7) 0.42804(6) 0.21813(3) 0.0390(2) Uani 1 1 d . . . . .
Cl1 Cl 0.91966(9) 0.24019(7) 0.18771(4) 0.0498(3) Uani 1 1 d . . . . .
Cl5 Cl 0.40240(8) 0.95293(7) 0.03276(3) 0.0452(3) Uani 1 1 d . . . . .
F11 F 0.58416(16) 0.15100(14) 0.09247(6) 0.0364(5) Uani 1 1 d . . . . .
F8 F 0.55738(18) 0.04550(15) 0.17953(7) 0.0444(6) Uani 1 1 d . . . . .
F2 F 1.04559(18) 0.64214(16) 0.20790(7) 0.0504(6) Uani 1 1 d . . . . .
F9 F 0.61079(19) 0.00516(15) 0.11667(7) 0.0503(6) Uani 1 1 d . . . . .
F5 F 1.0136(2) 0.69811(18) 0.10856(7) 0.0570(7) Uani 1 1 d . . . . .
F12 F 0.53024(18) 0.19071(14) 0.15466(7) 0.0439(6) Uani 1 1 d . . . . .
F6 F 0.9499(2) 0.74650(19) 0.16743(8) 0.0696(9) Uani 1 1 d . . . . .
F7 F 0.45603(16) 0.07205(16) 0.11707(8) 0.0484(6) Uani 1 1 d . . . . .
F3 F 1.10808(18) 0.59162(18) 0.14870(8) 0.0551(7) Uani 1 1 d . . . . .
F4 F 1.1202(2) 0.74055(19) 0.16668(10) 0.0782(10) Uani 1 1 d . . . . .
F1 F 0.93719(17) 0.59880(19) 0.14929(9) 0.0651(8) Uani 1 1 d . . . . .
F10 F 0.68498(18) 0.12421(18) 0.15503(8) 0.0586(7) Uani 1 1 d . . . . .
C53 C 0.7371(2) 0.6455(2) 0.22256(10) 0.0189(6) Uani 1 1 d . . . . .
H53 H 0.751296 0.642662 0.193688 0.023 Uiso 1 1 calc R . . . .
C48 C 0.6371(2) 0.66159(19) 0.23082(9) 0.0155(6) Uani 1 1 d . . . . .
C52 C 0.8160(2) 0.6337(2) 0.25638(10) 0.0228(7) Uani 1 1 d . . . . .
H52 H 0.883926 0.622731 0.250605 0.027 Uiso 1 1 calc R . . . .
C11 C 0.9496(2) 0.8686(2) 0.04358(10) 0.0250(7) Uani 1 1 d . . . . .
H11A H 0.967627 0.933375 0.040118 0.037 Uiso 1 1 calc GR . . . .
H11B H 0.919402 0.843439 0.015689 0.037 Uiso 1 1 calc GR . . . .
H11C H 1.011559 0.833671 0.054453 0.037 Uiso 1 1 calc GR . . . .
C54 C 0.9808(3) 0.3115(3) 0.22915(14) 0.0484(11) Uani 1 1 d . . . . .
H54A H 0.957099 0.294683 0.256749 0.058 Uiso 1 1 calc R . . . .
H54B H 1.055821 0.301497 0.232216 0.058 Uiso 1 1 calc R . . . .
C56 C 0.3328(5) 0.9109(5) -0.01387(17) 0.102(2) Uani 1 1 d . . . . .
H56A H 0.348223 0.844566 -0.016354 0.122 Uiso 1 1 calc R . . . .
H56B H 0.355754 0.942641 -0.038801 0.122 Uiso 1 1 calc R . . . .
Cl6 Cl 0.19975(11) 0.92452(10) -0.01665(4) 0.0763(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 P2 2.3659(8) . ?
Pd1 P1 2.2543(8) . ?
Pd1 N1 2.169(2) . ?
Pd1 C10 2.037(3) . ?
P2 C42 1.818(3) . ?
P2 C36 1.816(3) . ?
P2 C48 1.828(3) . ?
P1 C24 1.811(3) . ?
P1 C18 1.817(3) . ?
P1 C30 1.817(3) . ?
P3 F2 1.603(2) . ?
P3 F5 1.588(2) . ?
P3 F6 1.591(3) . ?
P3 F3 1.584(2) . ?
P3 F4 1.578(3) . ?
P3 F1 1.581(3) . ?
N1 C5 1.348(4) . ?
N1 C1 1.334(4) . ?
C8 N3 1.338(4) . ?
C8 N2 1.360(4) . ?
C8 C7 1.423(4) . ?
C24 C29 1.394(4) . ?
C24 C25 1.396(4) . ?
N3 C9 1.386(4) . ?
N3 C11 1.469(4) . ?
N2 C5 1.362(4) . ?
N2 C10 1.398(3) . ?
C18 C23 1.388(4) . ?
C18 C19 1.389(4) . ?
C33 C34 1.377(5) . ?
C33 C32 1.390(5) . ?
C49 C50 1.390(4) . ?
C49 C48 1.386(4) . ?
C6 C4 1.431(4) . ?
C6 C7 1.361(4) . ?
C43 C44 1.385(4) . ?
C43 C42 1.395(4) . ?
C29 C28 1.391(4) . ?
C5 C4 1.391(4) . ?
C4 C3 1.402(4) . ?
C37 C38 1.394(4) . ?
C37 C36 1.396(4) . ?
C30 C35 1.387(4) . ?
C30 C31 1.402(4) . ?
C23 C22 1.390(5) . ?
C28 C27 1.379(4) . ?
C9 C10 1.358(4) . ?
C44 C45 1.384(5) . ?
C42 C47 1.390(4) . ?
C1 C2 1.400(4) . ?
C35 C34 1.391(4) . ?
C27 C26 1.379(5) . ?
C45 C46 1.381(5) . ?
C26 C25 1.391(4) . ?
C2 C3 1.371(4) . ?
C12 C7 1.487(4) . ?
C12 C17 1.394(4) . ?
C12 C13 1.390(4) . ?
C50 C51 1.383(4) . ?
C19 C20 1.390(5) . ?
C38 C39 1.374(5) . ?
C36 C41 1.399(4) . ?
C51 C52 1.381(5) . ?
C46 C47 1.389(4) . ?
C17 C16 1.383(4) . ?
C15 C14 1.374(5) . ?
C15 C16 1.383(5) . ?
C14 C13 1.390(4) . ?
C22 C21 1.377(5) . ?
C20 C21 1.380(5) . ?
C41 C40 1.382(5) . ?
C31 C32 1.378(4) . ?
C40 C39 1.383(5) . ?
P4 F11 1.599(2) . ?
P4 F8 1.593(2) . ?
P4 F9 1.594(2) . ?
P4 F12 1.593(2) . ?
P4 F7 1.586(2) . ?
P4 F10 1.589(2) . ?
Cl2 C54 1.753(4) . ?
Cl1 C54 1.766(4) . ?
Cl5 C56 1.726(6) . ?
C53 C48 1.396(4) . ?
C53 C52 1.388(4) . ?
C56 Cl6 1.752(6) . ?

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
P1 Pd1 P2 94.74(3) . . ?
N1 Pd1 P2 92.12(7) . . ?
N1 Pd1 P1 173.02(7) . . ?
C10 Pd1 P2 165.85(8) . . ?
C10 Pd1 P1 92.97(8) . . ?
C10 Pd1 N1 80.58(10) . . ?
C42 P2 Pd1 123.43(10) . . ?
C42 P2 C48 103.94(13) . . ?
C36 P2 Pd1 114.68(10) . . ?
C36 P2 C42 103.94(14) . . ?
C36 P2 C48 107.74(13) . . ?
C48 P2 Pd1 101.76(10) . . ?
C24 P1 Pd1 109.79(9) . . ?
C24 P1 C18 103.38(13) . . ?
C24 P1 C30 111.31(13) . . ?
C18 P1 Pd1 117.42(9) . . ?
C30 P1 Pd1 113.46(10) . . ?
C30 P1 C18 100.84(13) . . ?
F5 P3 F2 178.84(15) . . ?
F5 P3 F6 89.77(14) . . ?
F6 P3 F2 89.46(13) . . ?
F3 P3 F2 90.06(13) . . ?
F3 P3 F5 90.71(14) . . ?
F3 P3 F6 179.42(17) . . ?
F4 P3 F2 89.66(15) . . ?
F4 P3 F5 89.47(15) . . ?
F4 P3 F6 90.33(18) . . ?
F4 P3 F3 90.00(16) . . ?
F4 P3 F1 179.13(19) . . ?
F1 P3 F2 90.20(15) . . ?
F1 P3 F5 90.65(15) . . ?
F1 P3 F6 88.81(16) . . ?
F1 P3 F3 90.86(15) . . ?
C5 N1 Pd1 111.03(18) . . ?
C1 N1 Pd1 133.1(2) . . ?
C1 N1 C5 115.9(2) . . ?
N3 C8 N2 105.4(2) . . ?
N3 C8 C7 134.4(3) . . ?
N2 C8 C7 120.2(3) . . ?
C29 C24 P1 123.9(2) . . ?
C29 C24 C25 119.8(3) . . ?
C25 C24 P1 116.2(2) . . ?
C8 N3 C9 108.8(2) . . ?
C8 N3 C11 127.8(2) . . ?
C9 N3 C11 123.4(2) . . ?
C8 N2 C5 122.9(2) . . ?
C8 N2 C10 112.8(2) . . ?
C5 N2 C10 124.2(2) . . ?
C23 C18 P1 122.3(2) . . ?
C23 C18 C19 119.3(3) . . ?
C19 C18 P1 118.3(2) . . ?
C34 C33 C32 119.7(3) . . ?
C48 C49 C50 120.1(3) . . ?
C7 C6 C4 122.7(3) . . ?
C44 C43 C42 120.1(3) . . ?
C28 C29 C24 119.4(3) . . ?
N1 C5 N2 115.1(2) . . ?
N1 C5 C4 125.6(3) . . ?
N2 C5 C4 119.2(3) . . ?
C5 C4 C6 117.9(3) . . ?
C5 C4 C3 116.8(3) . . ?
C3 C4 C6 125.3(3) . . ?
C38 C37 C36 120.0(3) . . ?
C35 C30 P1 120.9(2) . . ?
C35 C30 C31 119.2(3) . . ?
C31 C30 P1 119.8(2) . . ?
C18 C23 C22 120.0(3) . . ?
C27 C28 C29 120.7(3) . . ?
C10 C9 N3 110.8(3) . . ?
C45 C44 C43 120.1(3) . . ?
C43 C42 P2 120.4(2) . . ?
C47 C42 P2 120.5(2) . . ?
C47 C42 C43 119.1(3) . . ?
N1 C1 C2 123.0(3) . . ?
C30 C35 C34 120.4(3) . . ?
C28 C27 C26 120.0(3) . . ?
N2 C10 Pd1 108.87(19) . . ?
C9 C10 Pd1 148.1(2) . . ?
C9 C10 N2 102.2(2) . . ?
C46 C45 C44 120.3(3) . . ?
C27 C26 C25 120.3(3) . . ?
C3 C2 C1 120.0(3) . . ?
C26 C25 C24 119.8(3) . . ?
C17 C12 C7 119.8(3) . . ?
C13 C12 C7 120.2(3) . . ?
C13 C12 C17 120.0(3) . . ?
C51 C50 C49 120.4(3) . . ?
C18 C19 C20 120.4(3) . . ?
C8 C7 C12 121.2(3) . . ?
C6 C7 C8 117.0(3) . . ?
C6 C7 C12 121.8(3) . . ?
C39 C38 C37 120.1(3) . . ?
C37 C36 P2 119.5(2) . . ?
C37 C36 C41 119.1(3) . . ?
C41 C36 P2 121.3(2) . . ?
C2 C3 C4 118.5(3) . . ?
C52 C51 C50 119.9(3) . . ?
C45 C46 C47 119.7(3) . . ?
C16 C17 C12 119.6(3) . . ?
C14 C15 C16 120.3(3) . . ?
C46 C47 C42 120.6(3) . . ?
C15 C14 C13 120.2(3) . . ?
C21 C22 C23 120.2(3) . . ?
C21 C20 C19 119.7(3) . . ?
C14 C13 C12 119.7(3) . . ?
C40 C41 C36 120.1(3) . . ?
C32 C31 C30 119.7(3) . . ?
C22 C21 C20 120.3(3) . . ?
C33 C34 C35 120.1(3) . . ?
C31 C32 C33 120.7(3) . . ?
C41 C40 C39 120.3(3) . . ?
C15 C16 C17 120.3(3) . . ?
C38 C39 C40 120.4(3) . . ?
F8 P4 F11 179.44(13) . . ?
F8 P4 F9 90.32(12) . . ?
F9 P4 F11 90.14(12) . . ?
F12 P4 F11 89.17(11) . . ?
F12 P4 F8 90.38(12) . . ?
F12 P4 F9 179.29(13) . . ?
F7 P4 F11 90.43(12) . . ?
F7 P4 F8 89.88(13) . . ?
F7 P4 F9 90.49(14) . . ?
F7 P4 F12 89.35(13) . . ?
F7 P4 F10 179.50(16) . . ?
F10 P4 F11 89.53(13) . . ?
F10 P4 F8 90.15(13) . . ?
F10 P4 F9 90.01(14) . . ?
F10 P4 F12 90.15(14) . . ?
C52 C53 C48 120.2(3) . . ?
C49 C48 P2 122.2(2) . . ?
C49 C48 C53 119.3(3) . . ?
C53 C48 P2 118.5(2) . . ?
C51 C52 C53 120.1(3) . . ?
Cl2 C54 Cl1 111.3(2) . . ?
Cl5 C56 Cl6 114.3(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 317.5 82.2 ?
2 0.000 0.500 0.000 317.5 82.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
