# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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#######################################################################

data_l4m_lt_mo-copy
_database_code_depnum_ccdc_archive 'CCDC 2124189'
loop_
_audit_author_name
_audit_author_address
'Puneet Sharma'
;Indian Institute of Technology, Mandi, Himachal Pradesh
India
;
_audit_update_record             
;
2021-12-27 deposited with the CCDC.	2022-04-01 downloaded from the CCDC.
;
_audit_creation_date             2019-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 Cl2 N P Pd'
_chemical_formula_sum            'C29 H24 Cl2 N P Pd'
_chemical_formula_weight         594.76
_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'
P P 0.1023 0.0942 '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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1929(6)
_cell_length_b                   9.3335(6)
_cell_length_c                   18.8176(9)
_cell_angle_alpha                79.704(5)
_cell_angle_beta                 84.877(5)
_cell_angle_gamma                74.638(6)
_cell_volume                     1363.86(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4950
_cell_measurement_theta_min      2.4570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7572
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.223
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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                4928
_reflns_number_total             6731
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.459
_refine_diff_density_min         -1.382
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0759
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.261
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1512P)²+11.7723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00B(H00B,H00C), C00G(H00F,H00G)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00D(H00D), C00E(H00E), C(H), C5(H5), C00U(H00U), C1(H1),
 C0AA(H0AA), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T)
2.c Fitted hexagon refined as free rotating group:
 C00H(C,C5,C00U,C1,C0AA)
;
_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
Pd01 Pd 0.46767(6) 0.72716(5) 0.76693(2) 0.0226(2) Uani 1 1 d . . . . .
Cl02 Cl 0.7347(2) 0.6788(2) 0.70296(10) 0.0314(4) Uani 1 1 d . . . . .
Cl03 Cl 0.5691(3) 0.8257(2) 0.85231(9) 0.0348(4) Uani 1 1 d . . . . .
P04 P 0.2143(2) 0.7711(2) 0.82314(9) 0.0241(4) Uani 1 1 d . . . . .
N005 N 0.3525(7) 0.6472(6) 0.6941(3) 0.0214(11) Uani 1 1 d . . . . .
C006 C 0.3614(8) 0.5067(7) 0.5939(3) 0.0214(12) Uani 1 1 d . . . . .
C007 C 0.3955(8) 0.3485(8) 0.6005(3) 0.0213(12) Uani 1 1 d . . . . .
C008 C 0.2128(8) 0.5375(8) 0.4832(3) 0.0234(13) Uani 1 1 d . . . . .
C009 C 0.3334(9) 0.2857(8) 0.5473(4) 0.0242(13) Uani 1 1 d . . . . .
C00A C 0.4895(9) 0.2488(8) 0.6573(4) 0.0269(14) Uani 1 1 d . . . . .
H00A H 0.528448 0.287750 0.692731 0.032 Uiso 1 1 calc R . . . .
C00B C 0.1660(9) 0.6827(10) 0.7005(4) 0.0318(16) Uani 1 1 d . . . . .
H00B H 0.125506 0.616070 0.676323 0.038 Uiso 1 1 calc R . . . .
H00C H 0.118599 0.785551 0.677687 0.038 Uiso 1 1 calc R . . . .
C00C C 0.0956(9) 0.9646(8) 0.8031(4) 0.0279(14) Uani 1 1 d . . . . .
C00D C 0.2436(9) 0.3813(8) 0.4903(4) 0.0255(14) Uani 1 1 d . . . . .
H00D H 0.203315 0.340138 0.456074 0.031 Uiso 1 1 calc R . . . .
C00E C 0.4356(9) 0.5676(7) 0.6480(3) 0.0233(13) Uani 1 1 d . . . . .
H00E H 0.553185 0.545333 0.648162 0.028 Uiso 1 1 calc R . . . .
C00F C 0.2725(8) 0.6032(7) 0.5356(3) 0.0219(12) Uani 1 1 d . . . . .
C00G C 0.1098(10) 0.6629(9) 0.7808(4) 0.0323(16) Uani 1 1 d . . . . .
H00F H 0.142417 0.557510 0.802349 0.039 Uiso 1 1 calc R . . . .
H00G H -0.012212 0.699312 0.786624 0.039 Uiso 1 1 calc R . . . .
C00H C 0.2026(10) 0.7128(7) 0.9196(2) 0.0370(17) Uani 1 1 d . . . . .
C C 0.1097(17) 0.8061(8) 0.9668(3) 0.166(12) Uani 1 1 d G . . . .
H H 0.051876 0.904316 0.949007 0.199 Uiso 1 1 calc R . . . .
C5 C 0.1034(18) 0.7527(10) 1.0406(3) 0.202(15) Uani 1 1 d G . . . .
H5 H 0.041257 0.815181 1.072147 0.242 Uiso 1 1 calc R . . . .
C00U C 0.1898(14) 0.6060(10) 1.0671(3) 0.062(3) Uani 1 1 d G . . . .
H00U H 0.185590 0.570249 1.116472 0.074 Uiso 1 1 calc R . . . .
C1 C 0.283(2) 0.5126(9) 1.0199(4) 0.34(3) Uani 1 1 d G . . . .
H1 H 0.340543 0.414452 1.037657 0.413 Uiso 1 1 calc R . . . .
C0AA C 0.2890(19) 0.5660(9) 0.9461(4) 0.36(3) Uani 1 1 d G . . . .
H0AA H 0.351165 0.503586 0.914517 0.438 Uiso 1 1 calc R . . . .
C00I C 0.0972(10) 0.7840(9) 0.4157(4) 0.0323(16) Uani 1 1 d . . . . .
H00I H 0.038942 0.844902 0.376476 0.039 Uiso 1 1 calc R . . . .
C00J C 0.1226(9) 0.6346(9) 0.4240(4) 0.0276(14) Uani 1 1 d . . . . .
H00J H 0.080630 0.592974 0.390437 0.033 Uiso 1 1 calc R . . . .
C00K C 0.1594(10) 0.8507(8) 0.4672(4) 0.0313(15) Uani 1 1 d . . . . .
H00K H 0.142828 0.954611 0.460750 0.038 Uiso 1 1 calc R . . . .
C00L C 0.2421(9) 0.7632(8) 0.5251(4) 0.0283(14) Uani 1 1 d . . . . .
H00L H 0.279808 0.808141 0.558547 0.034 Uiso 1 1 calc R . . . .
C00M C 0.4605(10) 0.0349(8) 0.6085(4) 0.0331(16) Uani 1 1 d . . . . .
H00M H 0.482723 -0.068980 0.611677 0.040 Uiso 1 1 calc R . . . .
C00N C 0.3694(10) 0.1246(8) 0.5548(4) 0.0318(16) Uani 1 1 d . . . . .
H00N H 0.328232 0.081788 0.521469 0.038 Uiso 1 1 calc R . . . .
C00O C -0.0851(10) 0.9998(10) 0.8075(4) 0.0384(18) Uani 1 1 d . . . . .
H00O H -0.140111 0.923446 0.821932 0.046 Uiso 1 1 calc R . . . .
C00P C 0.5239(10) 0.0958(8) 0.6608(4) 0.0312(15) Uani 1 1 d . . . . .
H00P H 0.588798 0.031960 0.697421 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.1725(11) 1.0782(8) 0.7808(4) 0.0341(16) Uani 1 1 d . . . . .
H00Q H 0.290075 1.057364 0.776584 0.041 Uiso 1 1 calc R . . . .
C00R C -0.0976(14) 1.2585(11) 0.7682(4) 0.051(2) Uani 1 1 d . . . . .
H00R H -0.161815 1.356998 0.756145 0.061 Uiso 1 1 calc R . . . .
C00S C -0.1766(12) 1.1445(11) 0.7905(5) 0.049(2) Uani 1 1 d . . . . .
H00S H -0.294347 1.166713 0.794019 0.058 Uiso 1 1 calc R . . . .
C00T C 0.0742(13) 1.2277(10) 0.7638(5) 0.046(2) Uani 1 1 d . . . . .
H00T H 0.127277 1.305558 0.749633 0.055 Uiso 1 1 calc R . . . .


_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
Pd01 Cl02 2.3748(18) . ?
Pd01 Cl03 2.2997(17) . ?
Pd01 P04 2.2155(18) . ?
Pd01 N005 2.073(5) . ?
P04 C00C 1.801(7) . ?
P04 C00G 1.804(7) . ?
P04 C00H 1.800(5) . ?
N005 C00B 1.474(9) . ?
N005 C00E 1.274(8) . ?
C006 C007 1.412(9) . ?
C006 C00E 1.494(9) . ?
C006 C00F 1.410(9) . ?
C007 C009 1.437(9) . ?
C007 C00A 1.419(10) . ?
C008 C00D 1.396(10) . ?
C008 C00F 1.431(9) . ?
C008 C00J 1.429(10) . ?
C009 C00D 1.393(10) . ?
C009 C00N 1.437(10) . ?
C00A H00A 0.9300 . ?
C00A C00P 1.371(10) . ?
C00B H00B 0.9700 . ?
C00B H00C 0.9700 . ?
C00B C00G 1.534(10) . ?
C00C C00O 1.427(11) . ?
C00C C00Q 1.358(11) . ?
C00D H00D 0.9300 . ?
C00E H00E 0.9300 . ?
C00F C00L 1.428(10) . ?
C00G H00F 0.9700 . ?
C00G H00G 0.9700 . ?
C00H C 1.3900 . ?
C00H C0AA 1.3900 . ?
C H 0.9300 . ?
C C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C00U 1.3900 . ?
C00U H00U 0.9300 . ?
C00U C1 1.3900 . ?
C1 H1 0.9300 . ?
C1 C0AA 1.3900 . ?
C0AA H0AA 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00J 1.336(11) . ?
C00I C00K 1.434(10) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00L 1.354(11) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.334(11) . ?
C00M C00P 1.416(10) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00S 1.356(12) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.410(11) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.373(15) . ?
C00R C00T 1.358(15) . ?
C00S H00S 0.9300 . ?
C00T H00T 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
Cl03 Pd01 Cl02 92.11(7) . . ?
P04 Pd01 Cl02 177.92(6) . . ?
P04 Pd01 Cl03 89.90(7) . . ?
N005 Pd01 Cl02 93.41(15) . . ?
N005 Pd01 Cl03 174.34(16) . . ?
N005 Pd01 P04 84.57(15) . . ?
C00C P04 Pd01 112.9(3) . . ?
C00C P04 C00G 106.7(4) . . ?
C00C P04 C00H 108.2(3) . . ?
C00G P04 Pd01 101.5(2) . . ?
C00H P04 Pd01 117.9(3) . . ?
C00H P04 C00G 108.8(4) . . ?
C00B N005 Pd01 115.8(4) . . ?
C00E N005 Pd01 123.0(5) . . ?
C00E N005 C00B 121.2(6) . . ?
C007 C006 C00E 117.1(6) . . ?
C00F C006 C007 121.6(6) . . ?
C00F C006 C00E 121.1(6) . . ?
C006 C007 C009 118.7(6) . . ?
C006 C007 C00A 122.8(6) . . ?
C00A C007 C009 118.5(6) . . ?
C00D C008 C00F 120.1(6) . . ?
C00D C008 C00J 121.2(6) . . ?
C00F C008 C00J 118.7(6) . . ?
C00D C009 C007 119.5(6) . . ?
C00D C009 C00N 122.5(6) . . ?
C00N C009 C007 118.0(6) . . ?
C007 C00A H00A 119.5 . . ?
C00P C00A C007 121.0(6) . . ?
C00P C00A H00A 119.5 . . ?
N005 C00B H00B 109.9 . . ?
N005 C00B H00C 109.9 . . ?
N005 C00B C00G 108.9(6) . . ?
H00B C00B H00C 108.3 . . ?
C00G C00B H00B 109.9 . . ?
C00G C00B H00C 109.9 . . ?
C00O C00C P04 119.3(6) . . ?
C00Q C00C P04 122.1(6) . . ?
C00Q C00C C00O 118.6(7) . . ?
C008 C00D C009 121.6(6) . . ?
C008 C00D H00D 119.2 . . ?
C009 C00D H00D 119.2 . . ?
N005 C00E C006 125.9(6) . . ?
N005 C00E H00E 117.0 . . ?
C006 C00E H00E 117.0 . . ?
C006 C00F C008 118.4(6) . . ?
C006 C00F C00L 123.4(6) . . ?
C00L C00F C008 118.1(6) . . ?
P04 C00G H00F 110.4 . . ?
P04 C00G H00G 110.4 . . ?
C00B C00G P04 106.5(5) . . ?
C00B C00G H00F 110.4 . . ?
C00B C00G H00G 110.4 . . ?
H00F C00G H00G 108.6 . . ?
C C00H P04 123.0(4) . . ?
C C00H C0AA 120.0 . . ?
C0AA C00H P04 117.0(4) . . ?
C00H C H 120.0 . . ?
C00H C C5 120.0 . . ?
C5 C H 120.0 . . ?
C C5 H5 120.0 . . ?
C C5 C00U 120.0 . . ?
C00U C5 H5 120.0 . . ?
C5 C00U H00U 120.0 . . ?
C1 C00U C5 120.0 . . ?
C1 C00U H00U 120.0 . . ?
C00U C1 H1 120.0 . . ?
C00U C1 C0AA 120.0 . . ?
C0AA C1 H1 120.0 . . ?
C00H C0AA H0AA 120.0 . . ?
C1 C0AA C00H 120.0 . . ?
C1 C0AA H0AA 120.0 . . ?
C00J C00I H00I 119.9 . . ?
C00J C00I C00K 120.2(7) . . ?
C00K C00I H00I 119.9 . . ?
C008 C00J H00J 119.3 . . ?
C00I C00J C008 121.4(7) . . ?
C00I C00J H00J 119.3 . . ?
C00I C00K H00K 119.8 . . ?
C00L C00K C00I 120.4(7) . . ?
C00L C00K H00K 119.8 . . ?
C00F C00L H00L 119.5 . . ?
C00K C00L C00F 121.1(7) . . ?
C00K C00L H00L 119.5 . . ?
C00N C00M H00M 119.5 . . ?
C00N C00M C00P 120.9(7) . . ?
C00P C00M H00M 119.5 . . ?
C009 C00N H00N 119.3 . . ?
C00M C00N C009 121.5(7) . . ?
C00M C00N H00N 119.3 . . ?
C00C C00O H00O 119.9 . . ?
C00S C00O C00C 120.1(9) . . ?
C00S C00O H00O 119.9 . . ?
C00A C00P C00M 120.0(7) . . ?
C00A C00P H00P 120.0 . . ?
C00M C00P H00P 120.0 . . ?
C00C C00Q H00Q 119.9 . . ?
C00C C00Q C00T 120.1(8) . . ?
C00T C00Q H00Q 119.9 . . ?
C00S C00R H00R 119.9 . . ?
C00T C00R H00R 119.9 . . ?
C00T C00R C00S 120.2(8) . . ?
C00O C00S C00R 120.7(9) . . ?
C00O C00S H00S 119.6 . . ?
C00R C00S H00S 119.6 . . ?
C00Q C00T H00T 119.9 . . ?
C00R C00T C00Q 120.2(9) . . ?
C00R C00T H00T 119.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
