# 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 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_anirbanm
_database_code_depnum_ccdc_archive 'CCDC 2225178'
loop_
_audit_author_name
_audit_author_address
'Gyandshwar Kumar Rao'
;Amity University Haryana
India
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.2(C15 H17 Cl2 N P Pd)'
_chemical_formula_sum            'C3 H3.40 Cl0.40 N0.20 P0.20 Pd0.20'
_chemical_formula_weight         83.91
_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'
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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   34.786(10)
_cell_length_b                   12.983(4)
_cell_length_c                   17.594(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.457(5)
_cell_angle_gamma                90
_cell_volume                     7580(4)
_cell_formula_units_Z            80
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.91
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.336
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3344
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34521
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.684
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5337
_reflns_number_total             6660
_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 SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      1.079
_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)+(0.0557P)²+14.0716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1313
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), N1(H1A,H1B), C16(H16A,H16B), C17(H17A,H17B), C1(H1C,H1D), C2(H2C,
 H2D)
1.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C18(H18), C5(H5), C23(H23), C24(H24), C14(H14), C12(H12),
 C26(H26), C9(H9), C7(H7), C22(H22), C30(H30), C15(H15), C8(H8), C13(H13),
 C29(H29), C28(H28), C21(H21), C27(H27), C11(H11), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd2 Pd 0.09215(2) 0.87882(3) 0.24335(3) 0.04192(15) Uani 1 1 d . . . . .
Pd1 Pd 0.09883(2) 0.53317(3) 0.28553(3) 0.05164(17) Uani 1 1 d . . . . .
P2 P 0.12406(5) 0.87727(12) 0.15123(9) 0.0446(4) Uani 1 1 d . . . . .
P4 P 0.13411(5) 0.46290(11) 0.40067(9) 0.0449(4) Uani 1 1 d . . . . .
Cl3 Cl 0.05593(5) 0.89931(13) 0.33846(10) 0.0594(4) Uani 1 1 d . . . . .
Cl4 Cl 0.14883(5) 0.82235(14) 0.33847(9) 0.0602(5) Uani 1 1 d . . . . .
Cl1 Cl 0.12951(7) 0.42556(15) 0.21806(11) 0.0800(6) Uani 1 1 d . . . . .
Cl2 Cl 0.05806(7) 0.61073(15) 0.16537(12) 0.0893(7) Uani 1 1 d . . . . .
C4 C 0.14352(19) 0.3250(4) 0.4006(3) 0.0484(15) Uani 1 1 d . . . . .
N2 N 0.04010(15) 0.9290(4) 0.1589(3) 0.0586(14) Uani 1 1 d . . . . .
H2A H 0.020495 0.927237 0.181802 0.070 Uiso 1 1 calc R U . . .
H2B H 0.043884 0.994887 0.149288 0.070 Uiso 1 1 calc R U . . .
N1 N 0.07386(18) 0.6402(4) 0.3426(4) 0.0701(17) Uani 1 1 d . . . . .
H1A H 0.091861 0.690731 0.356949 0.084 Uiso 1 1 calc R U . . .
H1B H 0.052851 0.666363 0.305371 0.084 Uiso 1 1 calc R U . . .
C6 C 0.1168(3) 0.1545(5) 0.3665(4) 0.071(2) Uani 1 1 d . . . . .
H6 H 0.095191 0.111281 0.343282 0.085 Uiso 1 1 calc R U . . .
C3 C 0.1075(2) 0.4740(5) 0.4741(4) 0.0615(18) Uani 1 1 d . . . . .
H3 H 0.103379 0.418291 0.503966 0.074 Uiso 1 1 calc R U . . .
C10 C 0.18281(19) 0.5249(4) 0.4421(4) 0.0513(16) Uani 1 1 d . . . . .
C18 C 0.09072(19) 0.8304(5) 0.0575(3) 0.0558(17) Uani 1 1 d . . . . .
H18 H 0.097183 0.775266 0.029859 0.067 Uiso 1 1 calc R U . . .
C25 C 0.16938(19) 0.8004(5) 0.1674(3) 0.0489(15) Uani 1 1 d . . . . .
C5 C 0.1117(2) 0.2596(5) 0.3633(4) 0.0624(19) Uani 1 1 d . . . . .
H5 H 0.086709 0.287286 0.335957 0.075 Uiso 1 1 calc R U . . .
C19 C 0.13772(19) 1.0085(5) 0.1360(3) 0.0484(15) Uani 1 1 d . . . . .
C23 C 0.1616(2) 1.1736(5) 0.1930(4) 0.0662(19) Uani 1 1 d . . . . .
H23 H 0.170144 1.215918 0.237575 0.079 Uiso 1 1 calc R U . . .
C24 C 0.15055(19) 1.0728(5) 0.2009(4) 0.0527(16) Uani 1 1 d . . . . .
H24 H 0.151802 1.047911 0.251150 0.063 Uiso 1 1 calc R U . . .
C14 C 0.2409(3) 0.6039(8) 0.4211(6) 0.107(3) Uani 1 1 d . . . . .
H14 H 0.254705 0.627143 0.386487 0.128 Uiso 1 1 calc R U . . .
C12 C 0.2381(3) 0.5825(7) 0.5513(5) 0.087(3) Uani 1 1 d . . . . .
H12 H 0.249824 0.591453 0.605801 0.104 Uiso 1 1 calc R U . . .
C16 C 0.0245(2) 0.8778(6) 0.0811(4) 0.070(2) Uani 1 1 d . . . . .
H16A H -0.002005 0.905157 0.054138 0.084 Uiso 1 1 calc R U . . .
H16B H 0.021490 0.804845 0.089874 0.084 Uiso 1 1 calc R U . . .
C26 C 0.2057(2) 0.8439(6) 0.1670(4) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.207509 0.914585 0.160106 0.088 Uiso 1 1 calc R U . . .
C17 C 0.0506(2) 0.8902(6) 0.0277(4) 0.0611(19) Uani 1 1 d . . . . .
H17A H 0.056431 0.962753 0.023927 0.073 Uiso 1 1 calc R U . . .
H17B H 0.035959 0.866239 -0.025285 0.073 Uiso 1 1 calc R U . . .
C1 C 0.0597(2) 0.6208(6) 0.4124(5) 0.074(2) Uani 1 1 d . . . . .
H1C H 0.038131 0.570361 0.398231 0.088 Uiso 1 1 calc R U . . .
H1D H 0.048759 0.684104 0.426727 0.088 Uiso 1 1 calc R U . . .
C9 C 0.1803(2) 0.2818(5) 0.4388(4) 0.068(2) Uani 1 1 d . . . . .
H9 H 0.201966 0.324195 0.463885 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1544(3) 0.1135(6) 0.4044(5) 0.076(3) Uani 1 1 d . . . . .
H7 H 0.158254 0.042565 0.405034 0.092 Uiso 1 1 calc R U . . .
C22 C 0.1600(2) 1.2108(5) 0.1193(5) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.167514 1.278612 0.114070 0.081 Uiso 1 1 calc R U . . .
C30 C 0.1670(2) 0.6951(5) 0.1769(4) 0.0592(18) Uani 1 1 d . . . . .
H30 H 0.142701 0.665140 0.176654 0.071 Uiso 1 1 calc R U . . .
C15 C 0.2032(2) 0.5596(6) 0.3911(5) 0.078(2) Uani 1 1 d . . . . .
H15 H 0.191545 0.553261 0.336332 0.094 Uiso 1 1 calc R U . . .
C8 C 0.1857(3) 0.1760(6) 0.4406(5) 0.083(2) Uani 1 1 d . . . . .
H8 H 0.210779 0.147975 0.466632 0.099 Uiso 1 1 calc R U . . .
C13 C 0.2578(2) 0.6134(6) 0.5010(6) 0.088(3) Uani 1 1 d . . . . .
H13 H 0.283410 0.641876 0.520874 0.106 Uiso 1 1 calc R U . . .
C29 C 0.2010(3) 0.6341(6) 0.1866(4) 0.074(2) Uani 1 1 d . . . . .
H29 H 0.199523 0.563439 0.194034 0.088 Uiso 1 1 calc R U . . .
C28 C 0.2364(3) 0.6774(8) 0.1854(5) 0.092(3) Uani 1 1 d . . . . .
H28 H 0.258870 0.636057 0.190459 0.111 Uiso 1 1 calc R U . . .
C2 C 0.0924(2) 0.5825(6) 0.4830(4) 0.071(2) Uani 1 1 d . . . . .
H2C H 0.082630 0.583621 0.529130 0.085 Uiso 1 1 calc R U . . .
H2D H 0.115026 0.629692 0.493378 0.085 Uiso 1 1 calc R U . . .
C21 C 0.1475(2) 1.1491(6) 0.0532(5) 0.072(2) Uani 1 1 d . . . . .
H21 H 0.146342 1.174955 0.003283 0.086 Uiso 1 1 calc R U . . .
C27 C 0.2390(3) 0.7820(8) 0.1767(6) 0.096(3) Uani 1 1 d . . . . .
H27 H 0.263504 0.811444 0.177337 0.115 Uiso 1 1 calc R U . . .
C11 C 0.2002(2) 0.5369(6) 0.5231(4) 0.079(2) Uani 1 1 d . . . . .
H11 H 0.186706 0.514871 0.558551 0.095 Uiso 1 1 calc R U . . .
C20 C 0.1364(2) 1.0473(5) 0.0613(4) 0.0615(19) Uani 1 1 d . . . . .
H20 H 0.128056 1.005076 0.016692 0.074 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
Pd2 P2 2.2223(17) . ?
Pd2 Cl3 2.3923(17) . ?
Pd2 Cl4 2.2903(17) . ?
Pd2 N2 2.072(5) . ?
Pd1 P4 2.2250(16) . ?
Pd1 Cl1 2.294(2) . ?
Pd1 Cl2 2.3865(18) . ?
Pd1 N1 2.053(6) . ?
P2 C18 1.813(6) . ?
P2 C25 1.814(6) . ?
P2 C19 1.810(7) . ?
P4 C4 1.820(6) . ?
P4 C3 1.806(7) . ?
P4 C10 1.819(6) . ?
C4 C5 1.394(9) . ?
C4 C9 1.375(9) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C16 1.471(8) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 C1 1.475(9) . ?
C6 H6 0.9300 . ?
C6 C5 1.374(9) . ?
C6 C7 1.384(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.528(9) . ?
C10 C15 1.375(9) . ?
C10 C11 1.380(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.544(9) . ?
C25 C26 1.385(9) . ?
C25 C30 1.383(9) . ?
C5 H5 0.9300 . ?
C19 C24 1.375(8) . ?
C19 C20 1.395(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(9) . ?
C23 C22 1.369(10) . ?
C24 H24 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.386(10) . ?
C14 C13 1.357(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.333(12) . ?
C12 C11 1.395(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.498(9) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C1 C2 1.496(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.384(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.353(11) . ?
C22 H22 0.9300 . ?
C22 C21 1.372(10) . ?
C30 H30 0.9300 . ?
C30 C29 1.391(9) . ?
C15 H15 0.9300 . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.360(11) . ?
C28 H28 0.9300 . ?
C28 C27 1.374(12) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C21 H21 0.9300 . ?
C21 C20 1.397(10) . ?
C27 H27 0.9300 . ?
C11 H11 0.9300 . ?
C20 H20 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
P2 Pd2 Cl3 173.83(6) . . ?
P2 Pd2 Cl4 91.21(6) . . ?
Cl4 Pd2 Cl3 92.47(6) . . ?
N2 Pd2 P2 90.02(15) . . ?
N2 Pd2 Cl3 86.34(15) . . ?
N2 Pd2 Cl4 178.71(16) . . ?
P4 Pd1 Cl1 90.35(7) . . ?
P4 Pd1 Cl2 176.77(8) . . ?
Cl1 Pd1 Cl2 92.50(8) . . ?
N1 Pd1 P4 91.76(17) . . ?
N1 Pd1 Cl1 174.92(18) . . ?
N1 Pd1 Cl2 85.52(17) . . ?
C18 P2 Pd2 110.1(2) . . ?
C18 P2 C25 104.3(3) . . ?
C25 P2 Pd2 119.4(2) . . ?
C19 P2 Pd2 108.0(2) . . ?
C19 P2 C18 107.8(3) . . ?
C19 P2 C25 106.6(3) . . ?
C4 P4 Pd1 116.9(2) . . ?
C3 P4 Pd1 111.0(2) . . ?
C3 P4 C4 102.1(3) . . ?
C3 P4 C10 107.1(3) . . ?
C10 P4 Pd1 112.1(2) . . ?
C10 P4 C4 106.8(3) . . ?
C5 C4 P4 118.8(5) . . ?
C9 C4 P4 122.9(5) . . ?
C9 C4 C5 118.2(6) . . ?
Pd2 N2 H2A 106.9 . . ?
Pd2 N2 H2B 106.9 . . ?
H2A N2 H2B 106.7 . . ?
C16 N2 Pd2 121.6(4) . . ?
C16 N2 H2A 106.9 . . ?
C16 N2 H2B 106.9 . . ?
Pd1 N1 H1A 105.8 . . ?
Pd1 N1 H1B 105.8 . . ?
H1A N1 H1B 106.2 . . ?
C1 N1 Pd1 126.0(4) . . ?
C1 N1 H1A 105.8 . . ?
C1 N1 H1B 105.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(7) . . ?
C7 C6 H6 120.2 . . ?
P4 C3 H3 122.8 . . ?
C2 C3 P4 114.3(5) . . ?
C2 C3 H3 122.8 . . ?
C15 C10 P4 118.9(5) . . ?
C15 C10 C11 119.1(6) . . ?
C11 C10 P4 122.0(6) . . ?
P2 C18 H18 123.0 . . ?
C17 C18 P2 114.0(4) . . ?
C17 C18 H18 123.0 . . ?
C26 C25 P2 121.7(5) . . ?
C30 C25 P2 118.8(5) . . ?
C30 C25 C26 119.4(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C24 C19 P2 118.9(4) . . ?
C24 C19 C20 118.3(6) . . ?
C20 C19 P2 122.9(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(7) . . ?
C19 C24 C23 121.4(6) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(9) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(8) . . ?
C11 C12 H12 119.6 . . ?
N2 C16 H16A 108.7 . . ?
N2 C16 H16B 108.7 . . ?
N2 C16 C17 114.3(6) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.8(7) . . ?
C27 C26 H26 120.1 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 C18 112.9(5) . . ?
C16 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N1 C1 H1C 109.0 . . ?
N1 C1 H1D 109.0 . . ?
N1 C1 C2 112.7(6) . . ?
H1C C1 H1D 107.8 . . ?
C2 C1 H1C 109.0 . . ?
C2 C1 H1D 109.0 . . ?
C4 C9 H9 119.5 . . ?
C4 C9 C8 121.0(7) . . ?
C8 C9 H9 119.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.3(7) . . ?
C8 C7 H7 119.8 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(7) . . ?
C21 C22 H22 119.7 . . ?
C25 C30 H30 120.0 . . ?
C25 C30 C29 120.0(7) . . ?
C29 C30 H30 120.0 . . ?
C10 C15 C14 120.2(7) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 C9 120.1(8) . . ?
C7 C8 H8 120.0 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.8(7) . . ?
C12 C13 H13 119.6 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.2(8) . . ?
C28 C29 H29 119.9 . . ?
C29 C28 H28 119.9 . . ?
C29 C28 C27 120.1(8) . . ?
C27 C28 H28 119.9 . . ?
C3 C2 H2C 108.5 . . ?
C3 C2 H2D 108.5 . . ?
C1 C2 C3 114.9(6) . . ?
C1 C2 H2C 108.5 . . ?
C1 C2 H2D 108.5 . . ?
H2C C2 H2D 107.5 . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C20 119.6(6) . . ?
C20 C21 H21 120.2 . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(8) . . ?
C28 C27 H27 119.7 . . ?
C10 C11 C12 119.3(8) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd2 P2 C18 C17 54.8(5) . . . . ?
Pd2 P2 C25 C26 -122.5(5) . . . . ?
Pd2 P2 C25 C30 60.5(5) . . . . ?
Pd2 P2 C19 C24 38.5(6) . . . . ?
Pd2 P2 C19 C20 -142.4(5) . . . . ?
Pd2 N2 C16 C17 -67.6(7) . . . . ?
Pd1 P4 C4 C5 -46.2(6) . . . . ?
Pd1 P4 C4 C9 136.7(5) . . . . ?
Pd1 P4 C3 C2 -50.2(6) . . . . ?
Pd1 P4 C10 C15 -35.6(6) . . . . ?
Pd1 P4 C10 C11 145.2(5) . . . . ?
Pd1 N1 C1 C2 59.9(8) . . . . ?
P2 C18 C17 C16 -65.5(7) . . . . ?
P2 C25 C26 C27 -177.7(6) . . . . ?
P2 C25 C30 C29 177.8(5) . . . . ?
P2 C19 C24 C23 179.6(5) . . . . ?
P2 C19 C20 C21 -179.7(5) . . . . ?
P4 C4 C5 C6 -175.6(5) . . . . ?
P4 C4 C9 C8 176.8(6) . . . . ?
P4 C3 C2 C1 67.6(8) . . . . ?
P4 C10 C15 C14 -177.8(7) . . . . ?
P4 C10 C11 C12 178.2(6) . . . . ?
C4 P4 C3 C2 -175.5(5) . . . . ?
C4 P4 C10 C15 93.7(6) . . . . ?
C4 P4 C10 C11 -85.4(6) . . . . ?
C4 C9 C8 C7 -0.1(12) . . . . ?
N2 C16 C17 C18 69.7(8) . . . . ?
N1 C1 C2 C3 -68.9(8) . . . . ?
C6 C7 C8 C9 -0.9(12) . . . . ?
C3 P4 C4 C5 75.1(6) . . . . ?
C3 P4 C4 C9 -102.0(6) . . . . ?
C3 P4 C10 C15 -157.5(6) . . . . ?
C3 P4 C10 C11 23.3(7) . . . . ?
C10 P4 C4 C5 -172.7(5) . . . . ?
C10 P4 C4 C9 10.2(7) . . . . ?
C10 P4 C3 C2 72.4(6) . . . . ?
C18 P2 C25 C26 114.1(6) . . . . ?
C18 P2 C25 C30 -62.9(6) . . . . ?
C18 P2 C19 C24 157.5(5) . . . . ?
C18 P2 C19 C20 -23.5(6) . . . . ?
C25 P2 C18 C17 -175.9(5) . . . . ?
C25 P2 C19 C24 -91.0(5) . . . . ?
C25 P2 C19 C20 88.1(6) . . . . ?
C25 C26 C27 C28 1.2(14) . . . . ?
C25 C30 C29 C28 -1.3(11) . . . . ?
C5 C4 C9 C8 -0.3(11) . . . . ?
C5 C6 C7 C8 2.3(11) . . . . ?
C19 P2 C18 C17 -62.8(6) . . . . ?
C19 P2 C25 C26 0.2(6) . . . . ?
C19 P2 C25 C30 -176.9(5) . . . . ?
C23 C22 C21 C20 -0.2(11) . . . . ?
C24 C19 C20 C21 -0.6(10) . . . . ?
C24 C23 C22 C21 0.1(11) . . . . ?
C26 C25 C30 C29 0.7(10) . . . . ?
C9 C4 C5 C6 1.6(10) . . . . ?
C7 C6 C5 C4 -2.6(11) . . . . ?
C22 C23 C24 C19 -0.2(11) . . . . ?
C22 C21 C20 C19 0.5(11) . . . . ?
C30 C25 C26 C27 -0.7(11) . . . . ?
C30 C29 C28 C27 1.8(13) . . . . ?
C15 C10 C11 C12 -0.9(12) . . . . ?
C15 C14 C13 C12 -1.4(16) . . . . ?
C13 C14 C15 C10 -0.2(14) . . . . ?
C13 C12 C11 C10 -0.7(13) . . . . ?
C29 C28 C27 C26 -1.8(15) . . . . ?
C11 C10 C15 C14 1.4(12) . . . . ?
C11 C12 C13 C14 1.8(15) . . . . ?
C20 C19 C24 C23 0.5(10) . . . . ?

_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 0.500 -0.946 574.2 224.4 '6 ethanol,4 methanol'
2 0.500 0.000 -0.420 574.2 224.4 '6 ethanol,4 methanol'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_anirbanm_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2225179'
loop_
_audit_author_name
_audit_author_address
'Gyandshwar Kumar Rao'
;Amity University Haryana
India
;
_audit_update_record             
;
2022-12-08 deposited with the CCDC.	2022-12-15 downloaded from the CCDC.
;
_audit_creation_date             2022-11-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.235(C28 H25 Cl N O P Pd)'
_chemical_formula_sum            
'C6.588 H5.882 Cl0.235 N0.235 O0.235 P0.235 Pd0.235'
_chemical_formula_weight         132.790
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.606(3)
_cell_length_b                   8.4228(19)
_cell_length_c                   22.777(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.878(5)
_cell_angle_gamma                90
_cell_volume                     2401.0(9)
_cell_formula_units_Z            17
_cell_measurement_reflns_used    1758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.91
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1141.567
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_Laue_measured_fraction_full 0.9976
_diffrn_reflns_Laue_measured_fraction_max 0.9976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14940
_diffrn_reflns_point_group_measured_fraction_full 0.9976
_diffrn_reflns_point_group_measured_fraction_max 0.9976
_diffrn_reflns_theta_full        24.9992
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.76
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.9976
_diffrn_measured_fraction_theta_max 0.9976
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -14
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -11
_reflns_number_gt                3275
_reflns_number_total             4196
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.2679
_refine_diff_density_min         -1.0694
_refine_diff_density_rms         0.1780
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             11.5517
_refine_ls_goodness_of_fit_ref   0.9431
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    47
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      0.9431
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0968
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C13(H13a,H13b), C14(H14a,H14b), C15(H15a,H15b)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C25(H25), C28(H28), C22(H22), C26(H26), C4(H4), C27(H27), C1(H1),
 C5(H5), C8(H8), C18(H18), C9(H9), C10(H10), C19(H19), C20(H20), C11(H11),
 C3(H3), C21(H21), C2(H2)
;
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_refinement_flags_posn
Pd1 Pd 0.87433(3) 0.72912(4) 0.331930(15) 0.01682(12) Uani 1.000000 .
Cl1 Cl 1.03190(10) 0.60051(15) 0.32639(6) 0.0365(3) Uani 1.000000 .
P1 P 0.95688(10) 0.95688(14) 0.31504(5) 0.0189(3) Uani 1.000000 .
O1 O 0.8097(2) 0.5172(3) 0.35233(13) 0.0222(7) Uani 1.000000 .
N1 N 0.7297(3) 0.8300(4) 0.33862(15) 0.0159(8) Uani 1.000000 .
C16 C 0.6643(3) 0.7771(5) 0.37448(19) 0.0186(10) Uani 1.000000 .
C23 C 0.6853(3) 0.6357(5) 0.41211(19) 0.0183(10) Uani 1.000000 .
C7 C 1.0240(4) 1.2053(6) 0.3927(2) 0.0338(13) Uani 1.000000 .
H7 H 0.9926(4) 1.2732(6) 0.3634(2) 0.0405(16) Uiso 1.000000 R
C13 C 0.8643(3) 1.1047(5) 0.2813(2) 0.0236(11) Uani 1.000000 .
H13a H 0.8982(3) 1.2081(5) 0.2851(2) 0.0283(13) Uiso 1.000000 R
H13b H 0.8486(3) 1.0815(5) 0.2394(2) 0.0283(13) Uiso 1.000000 R
C14 C 0.7596(3) 1.1114(5) 0.3086(2) 0.0207(11) Uani 1.000000 .
H14a H 0.7754(3) 1.1277(5) 0.3509(2) 0.0249(13) Uiso 1.000000 R
H14b H 0.7182(3) 1.2017(5) 0.2923(2) 0.0249(13) Uiso 1.000000 R
C12 C 1.0207(3) 1.0438(5) 0.38366(19) 0.0202(11) Uani 1.000000 .
C24 C 0.7581(4) 0.5148(5) 0.39906(19) 0.0193(10) Uani 1.000000 .
C15 C 0.6930(4) 0.9618(5) 0.29752(19) 0.0204(11) Uani 1.000000 .
H15a H 0.6960(4) 0.9269(5) 0.25717(19) 0.0245(13) Uiso 1.000000 R
H15b H 0.6191(4) 0.9863(5) 0.30176(19) 0.0245(13) Uiso 1.000000 R
C17 C 0.5630(4) 0.8639(6) 0.3829(2) 0.0238(11) Uani 1.000000 .
C25 C 0.7731(4) 0.3857(6) 0.4386(2) 0.0272(12) Uani 1.000000 .
H25 H 0.8201(4) 0.3051(6) 0.4311(2) 0.0327(14) Uiso 1.000000 R
C28 C 0.6314(4) 0.6185(6) 0.4623(2) 0.0262(12) Uani 1.000000 .
H28 H 0.5828(4) 0.6963(6) 0.4704(2) 0.0314(14) Uiso 1.000000 R
C22 C 0.4638(4) 0.7990(6) 0.3632(2) 0.0336(13) Uani 1.000000 .
H22 H 0.4586(4) 0.7056(6) 0.3413(2) 0.0403(16) Uiso 1.000000 R
C26 C 0.7204(4) 0.3759(6) 0.4876(2) 0.0319(13) Uani 1.000000 .
H26 H 0.7336(4) 0.2903(6) 0.5133(2) 0.0382(15) Uiso 1.000000 R
C6 C 1.0589(4) 0.9554(5) 0.26514(19) 0.0218(11) Uani 1.000000 .
C4 C 1.1134(5) 0.8807(7) 0.1713(2) 0.0453(16) Uani 1.000000 .
H4 H 1.0992(5) 0.8285(7) 0.1353(2) 0.0544(19) Uiso 1.000000 R
C27 C 0.6477(4) 0.4911(6) 0.4997(2) 0.0308(13) Uani 1.000000 .
H27 H 0.6108(4) 0.4822(6) 0.5325(2) 0.0369(15) Uiso 1.000000 R
C1 C 1.1532(4) 1.0380(6) 0.2771(2) 0.0347(13) Uani 1.000000 .
H1 H 1.1674(4) 1.0929(6) 0.3125(2) 0.0416(16) Uiso 1.000000 R
C5 C 1.0398(4) 0.8750(6) 0.2115(2) 0.0385(14) Uani 1.000000 .
H5 H 0.9771(4) 0.8171(6) 0.2027(2) 0.0462(17) Uiso 1.000000 R
C8 C 1.0739(4) 1.2675(7) 0.4452(3) 0.0439(15) Uani 1.000000 .
H8 H 1.0743(4) 1.3765(7) 0.4516(3) 0.0526(18) Uiso 1.000000 R
C18 C 0.5688(4) 1.0034(6) 0.4153(2) 0.0289(12) Uani 1.000000 .
H18 H 0.6350(4) 1.0478(6) 0.4283(2) 0.0347(15) Uiso 1.000000 R
C9 C 1.1225(4) 1.1679(7) 0.4875(2) 0.0397(14) Uani 1.000000 .
H9 H 1.1568(4) 1.2101(7) 0.5224(2) 0.0476(17) Uiso 1.000000 R
C10 C 1.1214(4) 1.0082(7) 0.4792(2) 0.0364(14) Uani 1.000000 .
H10 H 1.1542(4) 0.9415(7) 0.5084(2) 0.0436(17) Uiso 1.000000 R
C19 C 0.4781(5) 1.0755(7) 0.4282(2) 0.0393(14) Uani 1.000000 .
H19 H 0.4828(5) 1.1694(7) 0.4499(2) 0.0471(17) Uiso 1.000000 R
C20 C 0.3790(5) 1.0113(7) 0.4096(2) 0.0450(16) Uani 1.000000 .
H20 H 0.3172(5) 1.0599(7) 0.4194(2) 0.0540(19) Uiso 1.000000 R
C11 C 1.0710(4) 0.9448(6) 0.4267(2) 0.0273(12) Uani 1.000000 .
H11 H 1.0711(4) 0.8357(6) 0.4206(2) 0.0327(14) Uiso 1.000000 R
C3 C 1.2074(4) 0.9626(6) 0.1842(2) 0.0384(14) Uani 1.000000 .
H3 H 1.2571(4) 0.9652(6) 0.1571(2) 0.0461(17) Uiso 1.000000 R
C21 C 0.3729(4) 0.8757(7) 0.3768(3) 0.0441(15) Uani 1.000000 .
H21 H 0.3062(4) 0.8339(7) 0.3633(3) 0.0530(18) Uiso 1.000000 R
C2 C 1.2273(4) 1.0402(7) 0.2369(2) 0.0419(15) Uani 1.000000 .
H2 H 1.2912(4) 1.0951(7) 0.2459(2) 0.0503(18) Uiso 1.000000 R


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 Cl1 2.2791(13) . ?
Pd1 P1 2.2376(13) . ?
Pd1 O1 2.039(3) . ?
Pd1 N1 2.034(4) . ?
P1 C13 1.813(4) . ?
P1 C12 1.823(5) . ?
P1 C6 1.815(5) . ?
O1 C24 1.313(5) . ?
N1 C16 1.306(5) . ?
N1 C15 1.490(5) . ?
C16 C23 1.472(6) . ?
C16 C17 1.504(6) . ?
C23 C24 1.426(6) . ?
C23 C28 1.405(6) . ?
C7 H7 0.9300 . ?
C7 C12 1.376(6) . ?
C7 C8 1.385(7) . ?
C13 H13a 0.9700 . ?
C13 H13b 0.9700 . ?
C13 C14 1.526(6) . ?
C14 H14a 0.9700 . ?
C14 H14b 0.9700 . ?
C14 C15 1.518(6) . ?
C12 C11 1.381(6) . ?
C24 C25 1.409(6) . ?
C15 H15a 0.9700 . ?
C15 H15b 0.9700 . ?
C17 C22 1.389(6) . ?
C17 C18 1.385(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.369(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.371(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.382(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(7) . ?
C6 C1 1.377(6) . ?
C6 C5 1.392(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.380(7) . ?
C4 C3 1.372(7) . ?
C27 H27 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.384(7) . ?
C5 H5 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.366(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.358(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.358(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.381(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(8) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.363(7) . ?
C21 H21 0.9300 . ?
C2 H2 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
P1 Pd1 Cl1 88.38(5) . . ?
O1 Pd1 Cl1 88.35(9) . . ?
O1 Pd1 P1 175.25(9) . . ?
N1 Pd1 Cl1 176.19(11) . . ?
N1 Pd1 P1 95.40(11) . . ?
N1 Pd1 O1 87.85(13) . . ?
C13 P1 Pd1 111.86(15) . . ?
C12 P1 Pd1 111.31(15) . . ?
C12 P1 C13 106.5(2) . . ?
C6 P1 Pd1 118.71(16) . . ?
C6 P1 C13 102.0(2) . . ?
C6 P1 C12 105.5(2) . . ?
C24 O1 Pd1 116.7(3) . . ?
C16 N1 Pd1 122.8(3) . . ?
C15 N1 Pd1 118.5(3) . . ?
C15 N1 C16 118.4(4) . . ?
C23 C16 N1 123.9(4) . . ?
C17 C16 N1 121.5(4) . . ?
C17 C16 C23 114.5(4) . . ?
C24 C23 C16 122.1(4) . . ?
C28 C23 C16 119.1(4) . . ?
C28 C23 C24 118.8(4) . . ?
C12 C7 H7 119.8(3) . . ?
C8 C7 H7 119.8(3) . . ?
C8 C7 C12 120.3(5) . . ?
H13a C13 P1 108.89(15) . . ?
H13b C13 P1 108.89(15) . . ?
H13b C13 H13a 107.7 . . ?
C14 C13 P1 113.4(3) . . ?
C14 C13 H13a 108.9(2) . . ?
C14 C13 H13b 108.9(2) . . ?
H14a C14 C13 109.0(2) . . ?
H14b C14 C13 109.0(2) . . ?
H14b C14 H14a 107.8 . . ?
C15 C14 C13 112.9(4) . . ?
C15 C14 H14a 109.0(2) . . ?
C15 C14 H14b 109.0(2) . . ?
C7 C12 P1 121.8(4) . . ?
C11 C12 P1 119.0(4) . . ?
C11 C12 C7 119.2(4) . . ?
C23 C24 O1 123.5(4) . . ?
C25 C24 O1 119.2(4) . . ?
C25 C24 C23 117.3(4) . . ?
C14 C15 N1 113.0(3) . . ?
H15a C15 N1 109.0(2) . . ?
H15a C15 C14 109.0(2) . . ?
H15b C15 N1 109.0(2) . . ?
H15b C15 C14 109.0(2) . . ?
H15b C15 H15a 107.8 . . ?
C22 C17 C16 120.9(4) . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 C22 119.6(5) . . ?
H25 C25 C24 119.1(3) . . ?
C26 C25 C24 121.8(5) . . ?
C26 C25 H25 119.1(3) . . ?
H28 C28 C23 118.8(3) . . ?
C27 C28 C23 122.4(5) . . ?
C27 C28 H28 118.8(3) . . ?
H22 C22 C17 120.6(3) . . ?
C21 C22 C17 118.8(5) . . ?
C21 C22 H22 120.6(3) . . ?
H26 C26 C25 119.4(3) . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.4(3) . . ?
C1 C6 P1 122.2(4) . . ?
C5 C6 P1 119.5(4) . . ?
C5 C6 C1 118.2(4) . . ?
C5 C4 H4 119.7(3) . . ?
C3 C4 H4 119.7(3) . . ?
C3 C4 C5 120.6(5) . . ?
C26 C27 C28 118.6(4) . . ?
H27 C27 C28 120.7(3) . . ?
H27 C27 C26 120.7(3) . . ?
H1 C1 C6 119.6(3) . . ?
C2 C1 C6 120.8(5) . . ?
C2 C1 H1 119.6(3) . . ?
C4 C5 C6 120.4(5) . . ?
H5 C5 C6 119.8(3) . . ?
H5 C5 C4 119.8(3) . . ?
H8 C8 C7 120.1(3) . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1(3) . . ?
H18 C18 C17 119.9(3) . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9(3) . . ?
H9 C9 C8 119.6(3) . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6(3) . . ?
H10 C10 C9 120.1(3) . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1(3) . . ?
H19 C19 C18 119.6(3) . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6(3) . . ?
H20 C20 C19 120.4(3) . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 H20 120.4(3) . . ?
C10 C11 C12 120.1(5) . . ?
H11 C11 C12 119.9(3) . . ?
H11 C11 C10 119.9(3) . . ?
H3 C3 C4 120.3(3) . . ?
C2 C3 C4 119.5(5) . . ?
C2 C3 H3 120.3(3) . . ?
C20 C21 C22 121.4(5) . . ?
H21 C21 C22 119.3(3) . . ?
H21 C21 C20 119.3(3) . . ?
C3 C2 C1 120.5(5) . . ?
H2 C2 C1 119.7(3) . . ?
H2 C2 C3 119.7(3) . . ?

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
Pd1 O1 C24 C23 43.4(3) . . . . ?
Pd1 O1 C24 C25 -137.5(3) . . . . ?
Pd1 N1 C16 C23 -2.6(4) . . . . ?
Pd1 N1 C16 C17 173.8(3) . . . . ?
Pd1 N1 C15 C14 -67.5(3) . . . . ?
P1 C13 C14 C15 -66.4(3) . . . . ?
P1 C12 C7 C8 -179.5(4) . . . . ?
P1 C12 C11 C10 179.2(4) . . . . ?
P1 C6 C1 C2 -177.1(4) . . . . ?
P1 C6 C5 C4 175.9(4) . . . . ?
O1 C24 C23 C16 -1.7(5) . . . . ?
O1 C24 C23 C28 177.8(4) . . . . ?
O1 C24 C25 C26 -179.2(4) . . . . ?
N1 C16 C23 C24 -21.9(5) . . . . ?
N1 C16 C23 C28 158.6(4) . . . . ?
N1 C16 C17 C22 112.1(5) . . . . ?
N1 C16 C17 C18 -73.7(5) . . . . ?
N1 C15 C14 C13 80.4(4) . . . . ?
C16 C23 C24 C25 179.2(4) . . . . ?
C16 C23 C28 C27 -179.2(4) . . . . ?
C16 C17 C22 C21 174.0(5) . . . . ?
C16 C17 C18 C19 -173.7(4) . . . . ?
C23 C24 C25 C26 -0.0(5) . . . . ?
C23 C28 C27 C26 0.3(5) . . . . ?
C7 C12 C11 C10 1.9(5) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C12 C11 C10 C9 -1.1(5) . . . . ?
C24 C25 C26 C27 1.6(6) . . . . ?
C17 C22 C21 C20 -1.0(6) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C25 C26 C27 C28 -1.7(6) . . . . ?
C22 C21 C20 C19 1.8(6) . . . . ?
C6 C1 C2 C3 1.1(6) . . . . ?
C6 C5 C4 C3 1.4(6) . . . . ?
C4 C3 C2 C1 -0.6(6) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
