# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 2046842'
loop_
_audit_author_name
_audit_author_address
'Harish S. Kunchur'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 Cl2 N O P2 Pd'
_chemical_formula_sum            'C31 H23 Cl2 N O P2 Pd'
_chemical_formula_weight         664.74
_chemical_absolute_configuration ?
_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'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   21.0176(5)
_cell_length_b                   11.6607(3)
_cell_length_c                   11.4688(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2810.78(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16934
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9130
_cell_measurement_theta_min      1.9830
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71881
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25416
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
  2  ω    -62.00 -32.00   0.50    8.00    --  -20.00 -72.00 -36.00   60
  3  ω   -110.00 -37.50   0.50    8.00    --  -20.00   0.00 -36.00  145
  4  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 -36.00  360
  5  ω    -28.50   2.00   0.50    8.00    --  -20.00  72.00 -36.00   61
  6  ω   -110.00-103.50   0.50    8.00    --  -20.00   0.00  36.00   13
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                4680
_reflns_number_total             4891
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 2009 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.051(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4891
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.042
_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)+(0.0316P)²+1.3166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0657
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C17(H17), C21(H21), C16(H16), C15(H15), C4(H4), C18(H18), C5(H5),
 C22(H22), C28(H28), C13(H13), C25(H25), C24(H24), C6(H6), C23(H23), C31(H31),
 C12(H12), C30(H30), C9(H9), C10(H10), C29(H29), C27(H27), C11(H11)
;
_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
Pd1 Pd -0.34411(2) -0.68011(3) -0.35320(4) 0.02034(11) Uani 1 1 d . . . . .
P2 P -0.38907(6) -0.68046(10) -0.53214(10) 0.0190(3) Uani 1 1 d . . . . .
P1 P -0.29344(6) -0.52034(11) -0.39896(11) 0.0226(3) Uani 1 1 d . . . . .
Cl2 Cl -0.29322(7) -0.66849(12) -0.16935(11) 0.0333(3) Uani 1 1 d . . . . .
Cl1 Cl -0.40476(8) -0.83889(12) -0.29466(13) 0.0409(4) Uani 1 1 d . . . . .
O1 O -0.3693(2) -0.2963(3) -0.5965(4) 0.0422(10) Uani 1 1 d . . . . .
C7 C -0.3154(2) -0.3942(4) -0.3175(4) 0.0274(12) Uani 1 1 d . . . . .
C2 C -0.3443(2) -0.3143(4) -0.3895(5) 0.0321(15) Uani 1 1 d . . . . .
N1 N -0.3178(2) -0.4564(3) -0.5257(4) 0.0255(9) Uani 1 1 d . . . . .
C19 C -0.3405(2) -0.6212(4) -0.6498(4) 0.0192(10) Uani 1 1 d . . . . .
C3 C -0.3666(3) -0.2113(4) -0.3469(7) 0.0416(13) Uani 1 1 d . . . . .
H3 H -0.3872 -0.1576 -0.3964 0.050 Uiso 1 1 calc R . . . .
C17 C -0.2968(2) -0.6291(4) -0.8442(5) 0.0280(11) Uani 1 1 d . . . . .
H17 H -0.2917 -0.6684 -0.9161 0.034 Uiso 1 1 calc R . . . .
C1 C -0.3469(2) -0.3489(5) -0.5155(5) 0.0290(13) Uani 1 1 d . . . . .
C21 C -0.3648(3) -0.9093(4) -0.5720(5) 0.0323(12) Uani 1 1 d . . . . .
H21 H -0.3238 -0.8919 -0.5417 0.039 Uiso 1 1 calc R . . . .
C16 C -0.2687(2) -0.5231(5) -0.8283(4) 0.0324(13) Uani 1 1 d . . . . .
H16 H -0.2450 -0.4894 -0.8900 0.039 Uiso 1 1 calc R . . . .
C15 C -0.2748(3) -0.4655(5) -0.7236(5) 0.0298(12) Uani 1 1 d . . . . .
H15 H -0.2544 -0.3937 -0.7121 0.036 Uiso 1 1 calc R . . . .
C4 C -0.3579(3) -0.1890(6) -0.2286(7) 0.0504(19) Uani 1 1 d . . . . .
H4 H -0.3715 -0.1176 -0.1974 0.061 Uiso 1 1 calc R . . . .
C18 C -0.3322(2) -0.6781(4) -0.7559(5) 0.0242(11) Uani 1 1 d . . . . .
H18 H -0.3511 -0.7512 -0.7674 0.029 Uiso 1 1 calc R . . . .
C14 C -0.3115(2) -0.5144(4) -0.6348(4) 0.0228(11) Uani 1 1 d . . . . .
C8 C -0.2080(2) -0.5296(5) -0.4129(5) 0.0314(12) Uani 1 1 d . . . . .
C20 C -0.4097(2) -0.8216(4) -0.5831(4) 0.0236(11) Uani 1 1 d . . . . .
C5 C -0.3300(3) -0.2683(6) -0.1564(6) 0.0485(18) Uani 1 1 d . . . . .
H5 H -0.3253 -0.2511 -0.0759 0.058 Uiso 1 1 calc R . . . .
C22 C -0.3784(3) -1.0190(5) -0.6036(5) 0.0413(15) Uani 1 1 d . . . . .
H22 H -0.3473 -1.0776 -0.5960 0.050 Uiso 1 1 calc R . . . .
C28 C -0.5326(3) -0.4568(7) -0.6124(8) 0.070(3) Uani 1 1 d . . . . .
H28 H -0.5427 -0.4052 -0.6738 0.084 Uiso 1 1 calc R . . . .
C13 C -0.1762(3) -0.6269(5) -0.3753(5) 0.0393(14) Uani 1 1 d . . . . .
H13 H -0.1989 -0.6892 -0.3418 0.047 Uiso 1 1 calc R . . . .
C26 C -0.4611(2) -0.5937(4) -0.5308(4) 0.0240(11) Uani 1 1 d . . . . .
C25 C -0.4682(3) -0.8463(5) -0.6315(5) 0.0334(13) Uani 1 1 d . . . . .
H25 H -0.4985 -0.7870 -0.6430 0.040 Uiso 1 1 calc R . . . .
C24 C -0.4828(3) -0.9594(6) -0.6635(5) 0.0449(16) Uani 1 1 d . . . . .
H24 H -0.5231 -0.9773 -0.6964 0.054 Uiso 1 1 calc R . . . .
C6 C -0.3086(3) -0.3733(5) -0.1985(5) 0.0383(14) Uani 1 1 d . . . . .
H6 H -0.2901 -0.4287 -0.1481 0.046 Uiso 1 1 calc R . . . .
C23 C -0.4381(3) -1.0440(5) -0.6469(5) 0.0463(17) Uani 1 1 d . . . . .
H23 H -0.4486 -1.1211 -0.6656 0.056 Uiso 1 1 calc R . . . .
C31 C -0.5028(3) -0.6095(6) -0.4384(5) 0.0517(18) Uani 1 1 d . . . . .
H31 H -0.4931 -0.6625 -0.3781 0.062 Uiso 1 1 calc R . . . .
C12 C -0.1105(3) -0.6316(7) -0.3874(5) 0.0550(19) Uani 1 1 d . . . . .
H12 H -0.0881 -0.6981 -0.3628 0.066 Uiso 1 1 calc R . . . .
C30 C -0.5594(3) -0.5463(7) -0.4352(6) 0.060(2) Uani 1 1 d . . . . .
H30 H -0.5890 -0.5577 -0.3737 0.072 Uiso 1 1 calc R . . . .
C9 C -0.1751(3) -0.4380(6) -0.4642(5) 0.0418(15) Uani 1 1 d . . . . .
H9 H -0.1974 -0.3724 -0.4915 0.050 Uiso 1 1 calc R . . . .
C10 C -0.1089(3) -0.4448(8) -0.4744(6) 0.059(2) Uani 1 1 d . . . . .
H10 H -0.0857 -0.3834 -0.5084 0.071 Uiso 1 1 calc R . . . .
C29 C -0.5720(3) -0.4667(6) -0.5227(6) 0.058(2) Uani 1 1 d . . . . .
H29 H -0.6087 -0.4195 -0.5181 0.070 Uiso 1 1 calc R . . . .
C27 C -0.4767(3) -0.5211(7) -0.6181(7) 0.062(2) Uani 1 1 d . . . . .
H27 H -0.4494 -0.5137 -0.6837 0.074 Uiso 1 1 calc R . . . .
C11 C -0.0775(3) -0.5407(8) -0.4348(6) 0.064(2) Uani 1 1 d . . . . .
H11 H -0.0324 -0.5444 -0.4403 0.076 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
Pd1 P2 2.2594(13) . ?
Pd1 P1 2.2091(13) . ?
Pd1 Cl2 2.3682(13) . ?
Pd1 Cl1 2.3461(13) . ?
P2 C19 1.827(5) . ?
P2 C20 1.800(5) . ?
P2 C26 1.820(5) . ?
P1 C7 1.803(5) . ?
P1 N1 1.712(4) . ?
P1 C8 1.805(5) . ?
O1 C1 1.209(7) . ?
C7 C2 1.384(7) . ?
C7 C6 1.395(7) . ?
C2 C3 1.378(7) . ?
C2 C1 1.502(8) . ?
N1 C1 1.399(7) . ?
N1 C14 1.429(6) . ?
C19 C18 1.397(7) . ?
C19 C14 1.398(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.382(7) . ?
C17 C18 1.380(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.398(7) . ?
C21 C22 1.359(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.398(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(11) . ?
C18 H18 0.9500 . ?
C8 C13 1.385(8) . ?
C8 C9 1.402(8) . ?
C20 C25 1.378(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.325(10) . ?
C28 C27 1.397(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(8) . ?
C26 C31 1.389(8) . ?
C26 C27 1.351(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.403(8) . ?
C24 H24 0.9500 . ?
C24 C23 1.374(9) . ?
C6 H6 0.9500 . ?
C23 H23 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.398(8) . ?
C12 H12 0.9500 . ?
C12 C11 1.379(11) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(11) . ?
C29 H29 0.9500 . ?
C27 H27 0.9500 . ?
C11 H11 0.9500 . ?

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 Pd1 Cl2 176.15(5) . . ?
P2 Pd1 Cl1 91.79(5) . . ?
P1 Pd1 P2 89.28(5) . . ?
P1 Pd1 Cl2 86.88(5) . . ?
P1 Pd1 Cl1 174.54(5) . . ?
Cl1 Pd1 Cl2 92.05(5) . . ?
C19 P2 Pd1 115.87(15) . . ?
C20 P2 Pd1 113.43(17) . . ?
C20 P2 C19 103.9(2) . . ?
C20 P2 C26 108.1(2) . . ?
C26 P2 Pd1 109.82(16) . . ?
C26 P2 C19 105.1(2) . . ?
C7 P1 Pd1 116.22(16) . . ?
C7 P1 C8 110.5(2) . . ?
N1 P1 Pd1 115.17(15) . . ?
N1 P1 C7 90.4(2) . . ?
N1 P1 C8 104.3(2) . . ?
C8 P1 Pd1 116.7(2) . . ?
C2 C7 P1 110.7(4) . . ?
C2 C7 C6 120.8(5) . . ?
C6 C7 P1 128.5(5) . . ?
C7 C2 C1 114.1(4) . . ?
C3 C2 C7 121.6(6) . . ?
C3 C2 C1 124.3(6) . . ?
C1 N1 P1 116.8(4) . . ?
C1 N1 C14 122.5(4) . . ?
C14 N1 P1 120.6(3) . . ?
C18 C19 P2 122.3(4) . . ?
C18 C19 C14 118.3(4) . . ?
C14 C19 P2 119.4(4) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.6(7) . . ?
C4 C3 H3 121.2 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C18 C17 C16 120.3(5) . . ?
O1 C1 C2 128.1(5) . . ?
O1 C1 N1 124.1(5) . . ?
N1 C1 C2 107.8(5) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C22 C21 C20 121.4(5) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.1(5) . . ?
C14 C15 H15 120.5 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.1(6) . . ?
C5 C4 H4 119.4 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.7(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C14 N1 119.3(4) . . ?
C19 C14 C15 121.0(5) . . ?
C15 C14 N1 119.7(5) . . ?
C13 C8 P1 120.1(4) . . ?
C13 C8 C9 121.1(5) . . ?
C9 C8 P1 118.8(5) . . ?
C21 C20 P2 118.5(4) . . ?
C25 C20 P2 122.4(4) . . ?
C25 C20 C21 119.1(5) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(6) . . ?
C6 C5 H5 119.3 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(6) . . ?
C23 C22 H22 120.5 . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 121.0(7) . . ?
C27 C28 H28 119.5 . . ?
C8 C13 H13 120.6 . . ?
C8 C13 C12 118.8(6) . . ?
C12 C13 H13 120.6 . . ?
C31 C26 P2 117.3(4) . . ?
C27 C26 P2 122.9(4) . . ?
C27 C26 C31 119.7(5) . . ?
C20 C25 H25 120.1 . . ?
C20 C25 C24 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
C25 C24 H24 120.4 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.4 . . ?
C7 C6 H6 121.3 . . ?
C5 C6 C7 117.4(6) . . ?
C5 C6 H6 121.3 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.4 . . ?
C26 C31 H31 120.4 . . ?
C26 C31 C30 119.2(6) . . ?
C30 C31 H31 120.4 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.6(7) . . ?
C11 C12 H12 119.7 . . ?
C31 C30 H30 120.2 . . ?
C29 C30 C31 119.6(6) . . ?
C29 C30 H30 120.2 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(7) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.7(7) . . ?
C11 C10 H10 120.1 . . ?
C28 C29 C30 119.9(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C12 C11 H11 119.5 . . ?
C10 C11 C12 120.9(6) . . ?
C10 C11 H11 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P2 C19 C18 131.8(4) . . . . ?
Pd1 P2 C19 C14 -49.5(4) . . . . ?
Pd1 P2 C20 C21 -46.7(5) . . . . ?
Pd1 P2 C20 C25 132.7(4) . . . . ?
Pd1 P2 C26 C31 -45.7(5) . . . . ?
Pd1 P2 C26 C27 138.2(6) . . . . ?
Pd1 P1 C7 C2 -114.1(3) . . . . ?
Pd1 P1 C7 C6 63.7(5) . . . . ?
Pd1 P1 N1 C1 114.4(3) . . . . ?
Pd1 P1 N1 C14 -62.2(4) . . . . ?
Pd1 P1 C8 C13 -11.6(5) . . . . ?
Pd1 P1 C8 C9 167.3(4) . . . . ?
P2 C19 C18 C17 177.9(4) . . . . ?
P2 C19 C14 N1 3.1(6) . . . . ?
P2 C19 C14 C15 -178.9(4) . . . . ?
P2 C20 C25 C24 -176.4(4) . . . . ?
P2 C26 C31 C30 -178.7(5) . . . . ?
P2 C26 C27 C28 179.9(6) . . . . ?
P1 C7 C2 C3 178.6(4) . . . . ?
P1 C7 C2 C1 -3.0(5) . . . . ?
P1 C7 C6 C5 -179.5(4) . . . . ?
P1 N1 C1 O1 -176.1(4) . . . . ?
P1 N1 C1 C2 4.2(5) . . . . ?
P1 N1 C14 C19 57.6(6) . . . . ?
P1 N1 C14 C15 -120.5(5) . . . . ?
P1 C8 C13 C12 179.9(4) . . . . ?
P1 C8 C9 C10 179.6(5) . . . . ?
C7 P1 N1 C1 -5.1(4) . . . . ?
C7 P1 N1 C14 178.4(4) . . . . ?
C7 P1 C8 C13 124.1(4) . . . . ?
C7 P1 C8 C9 -57.0(5) . . . . ?
C7 C2 C3 C4 1.4(8) . . . . ?
C7 C2 C1 O1 179.8(5) . . . . ?
C7 C2 C1 N1 -0.5(6) . . . . ?
C2 C7 C6 C5 -2.0(8) . . . . ?
C2 C3 C4 C5 -2.2(9) . . . . ?
N1 P1 C7 C2 4.5(4) . . . . ?
N1 P1 C7 C6 -177.8(5) . . . . ?
N1 P1 C8 C13 -139.9(4) . . . . ?
N1 P1 C8 C9 39.0(5) . . . . ?
C19 P2 C20 C21 80.0(4) . . . . ?
C19 P2 C20 C25 -100.6(5) . . . . ?
C19 P2 C26 C31 -171.0(4) . . . . ?
C19 P2 C26 C27 12.9(6) . . . . ?
C3 C2 C1 O1 -1.9(9) . . . . ?
C3 C2 C1 N1 177.8(5) . . . . ?
C3 C4 C5 C6 0.9(10) . . . . ?
C17 C16 C15 C14 -1.9(8) . . . . ?
C1 C2 C3 C4 -176.8(5) . . . . ?
C1 N1 C14 C19 -118.8(5) . . . . ?
C1 N1 C14 C15 63.2(7) . . . . ?
C21 C20 C25 C24 3.0(8) . . . . ?
C21 C22 C23 C24 3.0(9) . . . . ?
C16 C17 C18 C19 0.4(7) . . . . ?
C16 C15 C14 N1 179.5(4) . . . . ?
C16 C15 C14 C19 1.5(8) . . . . ?
C4 C5 C6 C7 1.2(9) . . . . ?
C18 C19 C14 N1 -178.1(4) . . . . ?
C18 C19 C14 C15 -0.1(7) . . . . ?
C18 C17 C16 C15 1.0(8) . . . . ?
C14 N1 C1 O1 0.4(8) . . . . ?
C14 N1 C1 C2 -179.4(4) . . . . ?
C14 C19 C18 C17 -0.8(7) . . . . ?
C8 P1 C7 C2 110.0(4) . . . . ?
C8 P1 C7 C6 -72.3(5) . . . . ?
C8 P1 N1 C1 -116.4(4) . . . . ?
C8 P1 N1 C14 67.1(4) . . . . ?
C8 C13 C12 C11 0.7(8) . . . . ?
C8 C9 C10 C11 0.3(9) . . . . ?
C20 P2 C19 C18 6.7(5) . . . . ?
C20 P2 C19 C14 -174.6(4) . . . . ?
C20 P2 C26 C31 78.5(5) . . . . ?
C20 P2 C26 C27 -97.5(6) . . . . ?
C20 C21 C22 C23 -0.4(9) . . . . ?
C20 C25 C24 C23 -0.5(9) . . . . ?
C22 C21 C20 P2 176.8(4) . . . . ?
C22 C21 C20 C25 -2.6(8) . . . . ?
C13 C8 C9 C10 -1.5(8) . . . . ?
C13 C12 C11 C10 -2.0(10) . . . . ?
C26 P2 C19 C18 -106.8(4) . . . . ?
C26 P2 C19 C14 71.9(4) . . . . ?
C26 P2 C20 C21 -168.7(4) . . . . ?
C26 P2 C20 C25 10.7(5) . . . . ?
C26 C31 C30 C29 -1.7(11) . . . . ?
C25 C24 C23 C22 -2.6(9) . . . . ?
C6 C7 C2 C3 0.7(8) . . . . ?
C6 C7 C2 C1 179.0(5) . . . . ?
C31 C26 C27 C28 3.9(11) . . . . ?
C31 C30 C29 C28 4.6(12) . . . . ?
C9 C8 C13 C12 1.0(8) . . . . ?
C9 C10 C11 C12 1.4(10) . . . . ?
C29 C28 C27 C26 -1.0(13) . . . . ?
C27 C28 C29 C30 -3.3(13) . . . . ?
C27 C26 C31 C30 -2.5(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_compound-6
_database_code_depnum_ccdc_archive 'CCDC 2046845'
loop_
_audit_author_name
_audit_author_address
'Harish S. Kunchur'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H46 Cl2 N2 O2 P4 Pd2, 2(F6 Sb), 4(C6 H6)'
_chemical_formula_sum            'C86 H70 Cl2 F12 N2 O2 P4 Pd2 Sb2'
_chemical_formula_weight         2042.52
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Sb Sb -0.5866 1.5461 '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                   12.7967(4)
_cell_length_b                   14.2667(4)
_cell_length_c                   14.5382(4)
_cell_angle_alpha                63.884(2)
_cell_angle_beta                 64.063(3)
_cell_angle_gamma                63.623(3)
_cell_volume                     2036.34(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    22352
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.9040
_cell_measurement_theta_min      2.0730
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    1.312
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83731
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37404
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.951
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00 108.00  360
  2  ω    -74.50  19.00   0.50   10.00    --  -20.00 -72.00 -36.00  187
  3  ω    -60.00 -30.00   0.50   10.00    --  -20.00 -72.00 108.00   60
  4  ω    -70.00  70.00   0.50   10.00    --  -20.00   0.00  36.00  280
  5  ω    -59.00  15.50   0.50   10.00    --  -20.00  72.00  36.00  149
  6  ω    -59.00 -25.50   0.50   10.00    --  -20.00  72.00 -36.00   67
  7  ω    -41.00 -10.50   0.50   10.00    --  -20.00 -72.00  36.00   61
  8  ω   -110.00 -54.00   0.50   10.00    --  -20.00   0.00-180.00  112
  9  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00 108.00  360
 10  ω    -74.50  19.00   0.50   10.00    --  -20.00 -72.00 -36.00  187
 11  ω    -60.00 -30.00   0.50   10.00    --  -20.00 -72.00 108.00   60
 12  ω    -70.00 -50.00   0.50   10.00    --  -20.00   0.00  36.00   40
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_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                6178
_reflns_number_total             6991
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.810
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.151
_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     532
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.075
_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)+(0.0717P)²+8.7241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1494
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C28-C29 \\sim C28-C29A
 with sigma of 0.02
 C26-C31 \\sim C26-C31A
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C28-C30 \\sim C28-C30A
 with sigma of 0.04
 C26-C30 \\sim C26-C30A
 with sigma of 0.04
 C31-C29 \\sim C31A-C29A
 with sigma of 0.04
3. Restrained planarity
 C42, C41, C40, C39, C38, C43
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C29A) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C30A)
\\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: H28(0.7) H28A(0.3) C31(0.7) H31(0.7) C29(0.7) H29(0.7) C30(0.7)
 H30(0.7) C31A(0.3) H31A(0.3) C30A(0.3) H30A(0.3) C29A(0.3) H29A(0.3)
6.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C28(H28A), C18(H18), C21(H21), C27(H27), C4(H4), C25(H25), C22(H22),
  C17(H17), C6(H6), C15(H15), C5(H5), C13(H13), C9(H9), C3(H3), C31(H31),
 C24(H24), C12(H12), C16(H16), C23(H23), C29(H29), C11(H11), C10(H10), C37(H37),
  C30(H30), C36(H36), C33(H33), C32(H32), C34(H34), C35(H35), C42(H42),
 C38(H38), C43(H43), C41(H41), C39(H39), C40(H40), C31A(H31A), C30A(H30A),
 C29A(H29A)
;
_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
Pd1 Pd 0.57363(4) 0.45879(3) 0.38691(3) 0.03012(15) Uani 1 1 d . . . . .
Sb1 Sb 0.85456(4) 0.31069(3) 0.62166(4) 0.04429(16) Uani 1 1 d . . . . .
Cl1 Cl 0.54462(14) 0.61250(11) 0.43226(11) 0.0365(3) Uani 1 1 d . . . . .
P1 P 0.70376(15) 0.51599(13) 0.23048(12) 0.0379(4) Uani 1 1 d . . . . .
P2 P 0.59677(15) 0.32325(12) 0.33433(12) 0.0347(3) Uani 1 1 d . . . . .
F2 F 0.9149(5) 0.4293(4) 0.5562(4) 0.0774(14) Uani 1 1 d . . . . .
F5 F 0.7409(5) 0.3718(4) 0.7312(4) 0.0734(13) Uani 1 1 d . . . . .
N1 N 0.7771(5) 0.4320(4) 0.1519(4) 0.0430(12) Uani 1 1 d . . . . .
F1 F 0.7422(5) 0.3863(4) 0.5444(5) 0.0845(15) Uani 1 1 d . . . . .
O1 O 0.9709(5) 0.3310(5) 0.0736(5) 0.0790(17) Uani 1 1 d . . . . .
F4 F 0.9673(5) 0.2334(5) 0.6988(5) 0.0892(16) Uani 1 1 d . . . . .
C28 C 0.8814(7) 0.0438(6) 0.3112(6) 0.0563(19) Uani 1 1 d D . . . .
H28 H 0.9030 -0.0157 0.2863 0.068 Uiso 0.7 1 calc R . P A 1
H28A H 0.9284 0.0047 0.2600 0.068 Uiso 0.3 1 calc R . P B 2
F3 F 0.9705(5) 0.2508(5) 0.5099(4) 0.0864(15) Uani 1 1 d . . . . .
F6 F 0.7945(5) 0.1918(4) 0.6850(5) 0.0899(17) Uani 1 1 d . . . . .
C18 C 0.5478(7) 0.3366(5) 0.1574(6) 0.0507(17) Uani 1 1 d . . . . .
H18 H 0.4823 0.3087 0.2081 0.061 Uiso 1 1 calc R . . . .
C21 C 0.3507(6) 0.3469(5) 0.4064(5) 0.0428(14) Uani 1 1 d . . . . .
H21 H 0.3422 0.4210 0.3623 0.051 Uiso 1 1 calc R . . . .
C26 C 0.7348(6) 0.2109(5) 0.3487(5) 0.0411(14) Uani 1 1 d D . . . .
C1 C 0.9054(7) 0.3908(6) 0.1300(6) 0.0565(19) Uani 1 1 d . . . . .
C20 C 0.4669(6) 0.2731(5) 0.4098(5) 0.0371(13) Uani 1 1 d . . . . .
C27 C 0.7748(7) 0.1284(5) 0.3043(6) 0.0499(16) Uani 1 1 d . . . . .
H27 H 0.7271 0.1304 0.2681 0.060 Uiso 1 1 calc R . . . .
C8 C 0.6387(7) 0.6503(5) 0.1491(5) 0.0465(16) Uani 1 1 d . . . . .
C4 C 1.0786(8) 0.4405(9) 0.2476(7) 0.077(3) Uani 1 1 d . . . . .
H4 H 1.1584 0.4183 0.2523 0.092 Uiso 1 1 calc R . . . .
C14 C 0.7097(6) 0.4040(5) 0.1170(5) 0.0447(15) Uani 1 1 d . . . . .
C7 C 0.8458(6) 0.5010(6) 0.2418(5) 0.0489(16) Uani 1 1 d . . . . .
C25 C 0.4799(7) 0.1653(5) 0.4771(6) 0.0477(16) Uani 1 1 d . . . . .
H25 H 0.5585 0.1146 0.4805 0.057 Uiso 1 1 calc R . . . .
C22 C 0.2491(7) 0.3136(6) 0.4660(6) 0.0523(17) Uani 1 1 d . . . . .
H22 H 0.1703 0.3636 0.4623 0.063 Uiso 1 1 calc R . . . .
C17 C 0.5758(9) 0.3520(6) 0.0485(6) 0.061(2) Uani 1 1 d . . . . .
H17 H 0.5288 0.3362 0.0248 0.073 Uiso 1 1 calc R . . . .
C6 C 0.8666(8) 0.5449(7) 0.2989(6) 0.0581(19) Uani 1 1 d . . . . .
H6 H 0.8015 0.5942 0.3363 0.070 Uiso 1 1 calc R . . . .
C15 C 0.7376(8) 0.4185(6) 0.0086(5) 0.0558(19) Uani 1 1 d . . . . .
H15 H 0.8018 0.4479 -0.0431 0.067 Uiso 1 1 calc R . . . .
C5 C 0.9851(8) 0.5141(8) 0.2990(6) 0.070(2) Uani 1 1 d . . . . .
H5 H 1.0024 0.5445 0.3353 0.084 Uiso 1 1 calc R . . . .
C13 C 0.5150(8) 0.6925(6) 0.1658(6) 0.0580(19) Uani 1 1 d . . . . .
H13 H 0.4632 0.6518 0.2228 0.070 Uiso 1 1 calc R . . . .
C9 C 0.7171(10) 0.7089(7) 0.0645(7) 0.081(3) Uani 1 1 d . . . . .
H9 H 0.8031 0.6804 0.0526 0.098 Uiso 1 1 calc R . . . .
C19 C 0.6141(6) 0.3613(5) 0.1920(5) 0.0415(14) Uani 1 1 d . . . . .
C3 C 1.0595(7) 0.3978(8) 0.1892(7) 0.070(2) Uani 1 1 d . . . . .
H3 H 1.1251 0.3485 0.1522 0.084 Uiso 1 1 calc R . . . .
C2 C 0.9411(7) 0.4296(6) 0.1867(5) 0.0533(17) Uani 1 1 d . . . . .
C31 C 0.8129(8) 0.2118(7) 0.3932(7) 0.0346(18) Uani 0.7 1 d D U P C 1
H31 H 0.7895 0.2688 0.4222 0.041 Uiso 0.7 1 calc R . P C 1
C24 C 0.3744(7) 0.1330(6) 0.5397(7) 0.063(2) Uani 1 1 d . . . . .
H24 H 0.3813 0.0604 0.5875 0.075 Uiso 1 1 calc R . . . .
C12 C 0.4653(11) 0.7935(7) 0.1006(7) 0.081(3) Uani 1 1 d . . . . .
H12 H 0.3794 0.8227 0.1125 0.097 Uiso 1 1 calc R . . . .
C16 C 0.6719(9) 0.3902(6) -0.0236(6) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.6938 0.3974 -0.0973 0.079 Uiso 1 1 calc R . . . .
C23 C 0.2627(7) 0.2047(7) 0.5324(7) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.1926 0.1808 0.5730 0.075 Uiso 1 1 calc R . . . .
C29 C 0.9581(10) 0.0454(8) 0.3547(9) 0.048(2) Uani 0.7 1 d D U P C 1
H29 H 1.0337 -0.0116 0.3569 0.058 Uiso 0.7 1 calc R . P C 1
C11 C 0.5394(14) 0.8507(8) 0.0197(9) 0.100(4) Uani 1 1 d . . . . .
H11 H 0.5042 0.9210 -0.0241 0.120 Uiso 1 1 calc R . . . .
C10 C 0.6639(15) 0.8106(8) -0.0013(8) 0.120(5) Uani 1 1 d . . . . .
H10 H 0.7139 0.8519 -0.0604 0.145 Uiso 1 1 calc R . . . .
C37 C 0.6192(18) 0.0671(10) 0.6984(12) 0.113(5) Uani 1 1 d . . . . .
H37 H 0.6136 0.1355 0.6990 0.135 Uiso 1 1 calc R . . . .
C30 C 0.9246(10) 0.1286(8) 0.3942(9) 0.052(2) Uani 0.7 1 d D U P C 1
H30 H 0.9779 0.1299 0.4227 0.063 Uiso 0.7 1 calc R . P C 1
C36 C 0.7257(19) 0.0042(15) 0.6484(16) 0.148(6) Uani 1 1 d . . . . .
H36 H 0.7938 0.0311 0.6077 0.177 Uiso 1 1 calc R . . . .
C33 C 0.5248(15) -0.0757(9) 0.7584(11) 0.107(4) Uani 1 1 d . . . . .
H33 H 0.4600 -0.1070 0.7987 0.129 Uiso 1 1 calc R . . . .
C32 C 0.5159(18) 0.0301(12) 0.7500(12) 0.138(6) Uani 1 1 d . . . . .
H32 H 0.4389 0.0771 0.7796 0.166 Uiso 1 1 calc R . . . .
C34 C 0.6389(14) -0.1278(12) 0.7010(12) 0.116(4) Uani 1 1 d . . . . .
H34 H 0.6481 -0.1941 0.6934 0.140 Uiso 1 1 calc R . . . .
C35 C 0.7357(16) -0.0958(15) 0.6559(14) 0.144(6) Uani 1 1 d . . . . .
H35 H 0.8132 -0.1438 0.6284 0.172 Uiso 1 1 calc R . . . .
C42 C 1.0841(13) 0.1671(13) -0.0667(13) 0.125(4) Uani 1 1 d . U . . .
H42 H 1.0352 0.2418 -0.0750 0.150 Uiso 1 1 calc R . . . .
C38 C 1.1383(14) -0.0149(14) 0.0571(15) 0.137(5) Uani 1 1 d . U . . .
H38 H 1.1386 -0.0626 0.1277 0.164 Uiso 1 1 calc R . . . .
C43 C 1.0838(15) 0.1025(14) 0.0318(14) 0.137(5) Uani 1 1 d . U . . .
H43 H 1.0464 0.1347 0.0882 0.164 Uiso 1 1 calc R . . . .
C41 C 1.1457(14) 0.1377(15) -0.1545(16) 0.145(5) Uani 1 1 d . U . . .
H41 H 1.1486 0.1911 -0.2232 0.174 Uiso 1 1 calc R . . . .
C39 C 1.1921(18) -0.0527(18) -0.0352(17) 0.173(7) Uani 1 1 d . U . . .
H39 H 1.2193 -0.1289 -0.0268 0.207 Uiso 1 1 calc R . . . .
C40 C 1.2048(18) 0.0303(19) -0.1455(19) 0.188(7) Uani 1 1 d . U . . .
H40 H 1.2536 0.0072 -0.2077 0.225 Uiso 1 1 calc R . . . .
C31A C 0.770(3) 0.187(2) 0.435(2) 0.075(8) Uani 0.3 1 d D U P C 2
H31A H 0.7254 0.2291 0.4840 0.090 Uiso 0.3 1 calc R . P C 2
C30A C 0.875(3) 0.098(2) 0.446(2) 0.080(8) Uani 0.3 1 d D U P C 2
H30A H 0.9193 0.0910 0.4883 0.096 Uiso 0.3 1 calc R . P C 2
C29A C 0.914(3) 0.021(2) 0.398(2) 0.078(8) Uani 0.3 1 d D U P C 2
H29A H 0.9651 -0.0504 0.4257 0.094 Uiso 0.3 1 calc R . P C 2


_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 Cl1 2.4019(14) 2_666 ?
Pd1 Cl1 2.3909(13) . ?
Pd1 P1 2.2072(16) . ?
Pd1 P2 2.2375(15) . ?
Sb1 F2 1.861(4) . ?
Sb1 F5 1.866(4) . ?
Sb1 F1 1.859(5) . ?
Sb1 F4 1.863(5) . ?
Sb1 F3 1.886(5) . ?
Sb1 F6 1.865(5) . ?
Cl1 Pd1 2.4019(14) 2_666 ?
P1 N1 1.700(5) . ?
P1 C8 1.792(7) . ?
P1 C7 1.806(7) . ?
P2 C26 1.801(6) . ?
P2 C20 1.802(6) . ?
P2 C19 1.829(6) . ?
N1 C1 1.412(9) . ?
N1 C14 1.425(9) . ?
O1 C1 1.217(9) . ?
C28 C27 1.371(10) . ?
C28 C29 1.392(12) . ?
C28 C29A 1.365(19) . ?
C18 C17 1.396(10) . ?
C18 C19 1.375(9) . ?
C21 C20 1.396(9) . ?
C21 C22 1.368(10) . ?
C26 C27 1.382(9) . ?
C26 C31 1.414(10) . ?
C26 C31A 1.369(18) . ?
C1 C2 1.467(11) . ?
C20 C25 1.393(9) . ?
C8 C13 1.368(11) . ?
C8 C9 1.407(11) . ?
C4 C5 1.372(13) . ?
C4 C3 1.387(13) . ?
C14 C15 1.393(9) . ?
C14 C19 1.402(10) . ?
C7 C6 1.397(10) . ?
C7 C2 1.388(10) . ?
C25 C24 1.404(10) . ?
C22 C23 1.400(11) . ?
C17 C16 1.369(12) . ?
C6 C5 1.380(11) . ?
C15 C16 1.379(12) . ?
C13 C12 1.374(11) . ?
C9 C10 1.398(14) . ?
C3 C2 1.387(11) . ?
C31 C30 1.396(12) . ?
C24 C23 1.356(11) . ?
C12 C11 1.347(16) . ?
C29 C30 1.361(13) . ?
C11 C10 1.370(18) . ?
C37 C36 1.35(2) . ?
C37 C32 1.41(2) . ?
C36 C35 1.33(2) . ?
C33 C32 1.416(17) . ?
C33 C34 1.377(18) . ?
C34 C35 1.303(18) . ?
C42 C43 1.32(2) . ?
C42 C41 1.31(2) . ?
C38 C43 1.44(2) . ?
C38 C39 1.44(2) . ?
C41 C40 1.35(2) . ?
C39 C40 1.51(3) . ?
C31A C30A 1.40(2) . ?
C30A C29A 1.35(2) . ?

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
Cl1 Pd1 Cl1 88.63(5) . 2_666 ?
P1 Pd1 Cl1 89.45(5) . . ?
P1 Pd1 Cl1 171.78(6) . 2_666 ?
P1 Pd1 P2 88.37(6) . . ?
P2 Pd1 Cl1 176.01(6) . . ?
P2 Pd1 Cl1 93.99(5) . 2_666 ?
F2 Sb1 F5 89.9(2) . . ?
F2 Sb1 F4 90.6(3) . . ?
F2 Sb1 F3 89.2(2) . . ?
F2 Sb1 F6 179.0(3) . . ?
F5 Sb1 F3 179.1(2) . . ?
F1 Sb1 F2 89.9(2) . . ?
F1 Sb1 F5 89.6(2) . . ?
F1 Sb1 F4 179.3(2) . . ?
F1 Sb1 F3 90.5(3) . . ?
F1 Sb1 F6 89.5(3) . . ?
F4 Sb1 F5 90.9(2) . . ?
F4 Sb1 F3 89.1(3) . . ?
F4 Sb1 F6 89.9(3) . . ?
F6 Sb1 F5 90.9(2) . . ?
F6 Sb1 F3 90.1(3) . . ?
Pd1 Cl1 Pd1 91.37(5) . 2_666 ?
N1 P1 Pd1 116.28(19) . . ?
N1 P1 C8 107.0(3) . . ?
N1 P1 C7 91.9(3) . . ?
C8 P1 Pd1 114.0(2) . . ?
C8 P1 C7 112.6(3) . . ?
C7 P1 Pd1 113.1(2) . . ?
C26 P2 Pd1 112.3(2) . . ?
C26 P2 C20 109.5(3) . . ?
C26 P2 C19 102.5(3) . . ?
C20 P2 Pd1 110.15(19) . . ?
C20 P2 C19 107.2(3) . . ?
C19 P2 Pd1 114.79(19) . . ?
C1 N1 P1 114.7(5) . . ?
C1 N1 C14 124.6(5) . . ?
C14 N1 P1 120.6(4) . . ?
C27 C28 C29 119.8(7) . . ?
C29A C28 C27 113.8(13) . . ?
C19 C18 C17 120.7(8) . . ?
C22 C21 C20 120.6(6) . . ?
C27 C26 P2 120.4(5) . . ?
C27 C26 C31 118.0(6) . . ?
C31 C26 P2 121.1(5) . . ?
C31A C26 P2 116.6(11) . . ?
C31A C26 C27 118.3(12) . . ?
N1 C1 C2 109.3(6) . . ?
O1 C1 N1 122.5(8) . . ?
O1 C1 C2 128.2(8) . . ?
C21 C20 P2 118.6(5) . . ?
C25 C20 P2 121.1(5) . . ?
C25 C20 C21 120.1(6) . . ?
C28 C27 C26 121.7(7) . . ?
C13 C8 P1 120.3(6) . . ?
C13 C8 C9 120.7(7) . . ?
C9 C8 P1 119.0(6) . . ?
C5 C4 C3 121.7(8) . . ?
C15 C14 N1 120.6(7) . . ?
C15 C14 C19 119.3(7) . . ?
C19 C14 N1 120.0(6) . . ?
C6 C7 P1 129.7(6) . . ?
C2 C7 P1 109.0(5) . . ?
C2 C7 C6 121.1(7) . . ?
C20 C25 C24 118.6(7) . . ?
C21 C22 C23 119.1(7) . . ?
C16 C17 C18 119.1(7) . . ?
C5 C6 C7 117.5(8) . . ?
C16 C15 C14 119.8(8) . . ?
C4 C5 C6 121.3(8) . . ?
C8 C13 C12 120.4(9) . . ?
C10 C9 C8 117.5(10) . . ?
C18 C19 P2 122.3(5) . . ?
C18 C19 C14 119.7(6) . . ?
C14 C19 P2 117.5(5) . . ?
C4 C3 C2 117.6(8) . . ?
C7 C2 C1 114.9(7) . . ?
C3 C2 C1 124.4(7) . . ?
C3 C2 C7 120.7(8) . . ?
C30 C31 C26 119.6(7) . . ?
C23 C24 C25 120.5(7) . . ?
C11 C12 C13 119.5(10) . . ?
C17 C16 C15 121.3(7) . . ?
C24 C23 C22 121.0(7) . . ?
C30 C29 C28 119.9(9) . . ?
C12 C11 C10 122.1(9) . . ?
C11 C10 C9 119.8(10) . . ?
C36 C37 C32 119.1(13) . . ?
C29 C30 C31 120.7(9) . . ?
C35 C36 C37 120.0(17) . . ?
C34 C33 C32 111.7(15) . . ?
C37 C32 C33 121.3(16) . . ?
C35 C34 C33 127.0(14) . . ?
C34 C35 C36 119.9(18) . . ?
C41 C42 C43 126.0(18) . . ?
C39 C38 C43 113.2(17) . . ?
C42 C43 C38 122.3(17) . . ?
C42 C41 C40 119(2) . . ?
C38 C39 C40 119.1(19) . . ?
C41 C40 C39 119(2) . . ?
C26 C31A C30A 115.6(18) . . ?
C29A C30A C31A 120(2) . . ?
C30A C29A C28 121(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_compound-4
_database_code_depnum_ccdc_archive 'CCDC 2046844'
loop_
_audit_author_name
_audit_author_address
'Harish S. Kunchur'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2020-10-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H39 Cl2 N O P2 Pd2'
_chemical_formula_sum            'C43 H39 Cl2 N O P2 Pd2'
_chemical_formula_weight         931.39
_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'
O O 0.0106 0.0060 '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      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                   10.7527(4)
_cell_length_b                   12.1363(5)
_cell_length_c                   15.6500(6)
_cell_angle_alpha                96.247(3)
_cell_angle_beta                 94.277(3)
_cell_angle_gamma                106.011(3)
_cell_volume                     1939.69(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7056
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7730
_cell_measurement_theta_min      2.0210
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    1.182
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86703
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15899
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00-180.00  360
  2  ω    -67.50  19.00   0.50   10.00    --  -20.00 -72.00 -36.00  173
  3  ω    -87.00  19.00   0.50   10.00    --  -20.00 -72.00-180.00  212
  4  ω    -42.50  -4.00   0.50   10.00    --  -20.00  72.00 108.00   77
  5  ω     -9.00   7.50   0.50   10.00    --  -20.00  72.00-108.00   33
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_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                5023
_reflns_number_total             6840
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.116
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6840
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.045
_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)+(0.0514P)²+5.6486P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1449
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C21(H21), C42(H42)
4.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C27(H27), C4(H4), C7(H7), C34(H34), C30(H30), C24(H24), C36(H36),
 C5(H5), C6(H6), C26(H26), C33(H33), C25(H25), C40(H40), C13(H13), C39(H39),
 C12(H12), C38(H38), C18(H18), C32(H32), C19(H19), C31(H31), C9(H9), C17(H17),
 C37(H37), C11(H11), C10(H10), C15(H15), C16(H16)
4.d X=CH2 refined with riding coordinates:
 C22(H22A,H22B), C20(H20A,H20B), C43(H43A,H43B)
;
_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 0.08055(5) 0.14997(5) 0.10390(3) 0.02116(16) Uani 1 1 d . U . . .
Pd1 Pd 0.81488(5) 0.41478(5) 0.39690(3) 0.02408(17) Uani 1 1 d . U . . .
Cl2 Cl 0.15268(16) -0.01156(15) 0.13382(11) 0.0278(4) Uani 1 1 d . U . . .
P2 P 0.26545(16) 0.27805(16) 0.06798(11) 0.0209(4) Uani 1 1 d . U . . .
P1 P 0.70547(17) 0.23050(17) 0.41989(11) 0.0238(4) Uani 1 1 d . U . . .
Cl1 Cl 1.00160(17) 0.38566(17) 0.33794(12) 0.0355(4) Uani 1 1 d . U . . .
O1 O 0.6339(4) 0.2533(5) 0.2467(3) 0.0332(12) Uani 1 1 d . U . . .
N1 N 0.4344(5) 0.1685(5) 0.1736(3) 0.0214(11) Uani 1 1 d . U . . .
H1 H 0.3527 0.1327 0.1789 0.026 Uiso 1 1 calc R . . . .
C27 C 0.4336(6) 0.2307(7) -0.0518(4) 0.0270(15) Uani 1 1 d . U . . .
H27 H 0.3859 0.2615 -0.0917 0.032 Uiso 1 1 calc R . . . .
C29 C 0.2203(6) 0.3526(6) -0.0193(4) 0.0204(11) Uani 1 1 d . U . . .
C35 C 0.3501(6) 0.3948(6) 0.1536(4) 0.0221(12) Uani 1 1 d . U . . .
C4 C 0.4655(6) 0.2058(6) 0.4840(4) 0.0265(14) Uani 1 1 d . U . . .
H4 H 0.5135 0.2064 0.5376 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3252(6) 0.2029(6) 0.3299(4) 0.0269(15) Uani 1 1 d . U . . .
H7 H 0.2763 0.2017 0.2765 0.032 Uiso 1 1 calc R . . . .
C34 C 0.2573(6) 0.4733(6) -0.0145(4) 0.0249(13) Uani 1 1 d . U . . .
H34 H 0.3127 0.5198 0.0340 0.030 Uiso 1 1 calc R . . . .
C3 C 0.5282(6) 0.2081(6) 0.4090(4) 0.0221(10) Uani 1 1 d . U . . .
C30 C 0.1389(6) 0.2852(7) -0.0911(4) 0.0260(14) Uani 1 1 d . U . . .
H30 H 0.1118 0.2033 -0.0942 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3988(6) 0.2248(6) 0.0309(4) 0.0216(12) Uani 1 1 d . U . . .
C24 C 0.5731(6) 0.1405(6) 0.0628(4) 0.0237(14) Uani 1 1 d . U . . .
H24 H 0.6203 0.1080 0.1018 0.028 Uiso 1 1 calc R . . . .
C8 C 0.7416(6) 0.2137(6) 0.5333(4) 0.0232(11) Uani 1 1 d . U . . .
C36 C 0.4755(6) 0.4615(7) 0.1495(4) 0.0280(15) Uani 1 1 d . U . . .
H36 H 0.5204 0.4460 0.1016 0.034 Uiso 1 1 calc R . . . .
C5 C 0.3361(7) 0.2027(6) 0.4829(5) 0.0305(16) Uani 1 1 d . U . . .
H5 H 0.2959 0.2002 0.5350 0.037 Uiso 1 1 calc R . . . .
C6 C 0.2647(7) 0.2032(6) 0.4047(5) 0.0303(16) Uani 1 1 d . U . . .
H6 H 0.1763 0.2036 0.4030 0.036 Uiso 1 1 calc R . . . .
C2 C 0.4549(6) 0.2044(6) 0.3297(4) 0.0237(13) Uani 1 1 d . U . . .
C23 C 0.4703(6) 0.1791(6) 0.0890(4) 0.0186(12) Uani 1 1 d . U . . .
C26 C 0.5371(7) 0.1926(7) -0.0780(4) 0.0322(17) Uani 1 1 d . U . . .
H26 H 0.5595 0.1966 -0.1354 0.039 Uiso 1 1 calc R . . . .
C33 C 0.2128(7) 0.5249(7) -0.0806(5) 0.0312(15) Uani 1 1 d . U . . .
H33 H 0.2364 0.6069 -0.0764 0.037 Uiso 1 1 calc R . . . .
C25 C 0.6067(6) 0.1492(7) -0.0199(5) 0.0316(17) Uani 1 1 d . U . . .
H25 H 0.6789 0.1248 -0.0369 0.038 Uiso 1 1 calc R . . . .
C40 C 0.2857(7) 0.4175(6) 0.2247(4) 0.0273(15) Uani 1 1 d . U . . .
H40 H 0.1989 0.3725 0.2278 0.033 Uiso 1 1 calc R . . . .
C13 C 0.8011(7) 0.3120(7) 0.5910(4) 0.0286(15) Uani 1 1 d . U . . .
H13 H 0.8278 0.3853 0.5711 0.034 Uiso 1 1 calc R . . . .
C14 C 0.7364(6) 0.0974(6) 0.3625(4) 0.0257(13) Uani 1 1 d . U . . .
C39 C 0.3468(8) 0.5042(7) 0.2896(5) 0.0396(19) Uani 1 1 d . U . . .
H39 H 0.3027 0.5183 0.3382 0.047 Uiso 1 1 calc R . . . .
C12 C 0.8219(7) 0.3028(7) 0.6798(5) 0.0350(17) Uani 1 1 d . U . . .
H12 H 0.8607 0.3703 0.7201 0.042 Uiso 1 1 calc R . . . .
C38 C 0.4718(8) 0.5715(7) 0.2856(5) 0.042(2) Uani 1 1 d . U . . .
H38 H 0.5136 0.6316 0.3312 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6624(8) -0.0970(7) 0.2976(5) 0.0420(18) Uani 1 1 d . U . . .
H18 H 0.5929 -0.1627 0.2733 0.050 Uiso 1 1 calc R . . . .
C32 C 0.1345(7) 0.4584(7) -0.1524(5) 0.0330(16) Uani 1 1 d . U . . .
H32 H 0.1060 0.4945 -0.1979 0.040 Uiso 1 1 calc R . . . .
C19 C 0.6358(8) 0.0041(7) 0.3295(5) 0.0351(16) Uani 1 1 d . U . . .
H19 H 0.5487 0.0079 0.3282 0.042 Uiso 1 1 calc R . . . .
C31 C 0.0974(7) 0.3379(7) -0.1578(5) 0.0319(16) Uani 1 1 d . U . . .
H31 H 0.0438 0.2919 -0.2071 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7093(7) 0.1064(7) 0.5628(5) 0.0373(17) Uani 1 1 d . U . . .
H9 H 0.6704 0.0383 0.5232 0.045 Uiso 1 1 calc R . . . .
C22 C 0.6691(7) 0.4829(6) 0.4462(5) 0.0294(8) Uani 1 1 d . U . . .
H22A H 0.6331 0.4422 0.3906 0.035 Uiso 1 1 calc R . . . .
H22B H 0.6255 0.4634 0.4955 0.035 Uiso 1 1 calc R . . . .
C17 C 0.7890(9) -0.1033(7) 0.3009(5) 0.0436(19) Uani 1 1 d . U . . .
H17 H 0.8072 -0.1731 0.2801 0.052 Uiso 1 1 calc R . . . .
C37 C 0.5364(7) 0.5513(7) 0.2150(5) 0.0353(17) Uani 1 1 d . U . . .
H37 H 0.6219 0.5986 0.2112 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7861(7) 0.1965(7) 0.7079(5) 0.0372(17) Uani 1 1 d . U . . .
H11 H 0.7979 0.1908 0.7678 0.045 Uiso 1 1 calc R . . . .
C1 C 0.5170(6) 0.2095(6) 0.2468(4) 0.0231(14) Uani 1 1 d . U . . .
C10 C 0.7336(8) 0.0984(7) 0.6500(5) 0.0402(17) Uani 1 1 d . U . . .
H10 H 0.7137 0.0248 0.6695 0.048 Uiso 1 1 calc R . . . .
C15 C 0.8615(8) 0.0953(7) 0.3679(5) 0.042(2) Uani 1 1 d . U . . .
H15 H 0.9295 0.1614 0.3935 0.051 Uiso 1 1 calc R . . . .
C16 C 0.8888(8) -0.0056(8) 0.3353(6) 0.047(2) Uani 1 1 d . U . . .
H16 H 0.9766 -0.0075 0.3366 0.056 Uiso 1 1 calc R . . . .
C20 C 0.8493(7) 0.6007(7) 0.3878(5) 0.0325(8) Uani 1 1 d . U . . .
H20A H 0.8159 0.5616 0.3313 0.039 Uiso 1 1 calc R . . . .
H20B H 0.9287 0.6613 0.3963 0.039 Uiso 1 1 calc R . . . .
C21 C 0.7846(7) 0.5703(7) 0.4554(5) 0.0314(8) Uani 1 1 d . U . . .
H21 H 0.8278 0.6036 0.5150 0.038 Uiso 1 1 calc R . . . .
C41 C -0.0384(6) 0.2576(6) 0.0823(5) 0.0269(8) Uani 1 1 d . U . . .
H41A H -0.0036 0.3393 0.1089 0.032 Uiso 1 1 calc R . . . .
H41B H -0.0815 0.2485 0.0227 0.032 Uiso 1 1 calc R . . . .
C43 C -0.1281(6) 0.0673(6) 0.1155(4) 0.0265(7) Uani 1 1 d . U . . .
H43A H -0.1055 0.0364 0.0624 0.032 Uiso 1 1 calc R . . . .
H43B H -0.1705 0.0168 0.1535 0.032 Uiso 1 1 calc R . . . .
C42 C -0.1010(6) 0.1789(6) 0.1362(5) 0.0278(7) Uani 1 1 d . U . . .
H42 H -0.1065 0.2095 0.1974 0.033 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
Pd2 Cl2 2.3767(18) . ?
Pd2 P2 2.3102(19) . ?
Pd2 C41 2.100(7) . ?
Pd2 C43 2.221(7) . ?
Pd2 C42 2.163(6) . ?
Pd1 P1 2.303(2) . ?
Pd1 Cl1 2.3673(18) . ?
Pd1 C22 2.120(7) . ?
Pd1 C20 2.206(8) . ?
Pd1 C21 2.125(7) . ?
P2 C29 1.825(7) . ?
P2 C35 1.824(7) . ?
P2 C28 1.835(6) . ?
P1 C3 1.842(7) . ?
P1 C8 1.833(7) . ?
P1 C14 1.885(7) . ?
O1 C1 1.223(8) . ?
N1 C23 1.416(8) . ?
N1 C1 1.353(8) . ?
C27 C28 1.377(9) . ?
C27 C26 1.390(9) . ?
C29 C34 1.401(10) . ?
C29 C30 1.398(9) . ?
C35 C36 1.378(9) . ?
C35 C40 1.394(9) . ?
C4 C3 1.395(9) . ?
C4 C5 1.380(9) . ?
C7 C6 1.382(9) . ?
C7 C2 1.390(9) . ?
C34 C33 1.386(9) . ?
C3 C2 1.410(9) . ?
C30 C31 1.389(10) . ?
C28 C23 1.402(9) . ?
C24 C23 1.387(8) . ?
C24 C25 1.376(10) . ?
C8 C13 1.382(9) . ?
C8 C9 1.391(10) . ?
C36 C37 1.389(10) . ?
C5 C6 1.396(10) . ?
C2 C1 1.502(9) . ?
C26 C25 1.373(10) . ?
C33 C32 1.383(10) . ?
C40 C39 1.363(10) . ?
C13 C12 1.413(9) . ?
C14 C19 1.354(10) . ?
C14 C15 1.349(10) . ?
C39 C38 1.377(11) . ?
C12 C11 1.372(11) . ?
C38 C37 1.383(11) . ?
C18 C19 1.385(10) . ?
C18 C17 1.381(11) . ?
C32 C31 1.397(11) . ?
C9 C10 1.389(10) . ?
C22 C21 1.379(10) . ?
C17 C16 1.386(12) . ?
C11 C10 1.369(11) . ?
C15 C16 1.389(10) . ?
C20 C21 1.339(10) . ?
C41 C42 1.408(10) . ?
C43 C42 1.303(10) . ?

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 Cl2 103.29(6) . . ?
C41 Pd2 Cl2 162.4(2) . . ?
C41 Pd2 P2 94.2(2) . . ?
C41 Pd2 C43 66.6(3) . . ?
C41 Pd2 C42 38.5(3) . . ?
C43 Pd2 Cl2 95.74(19) . . ?
C43 Pd2 P2 160.1(2) . . ?
C42 Pd2 Cl2 125.3(2) . . ?
C42 Pd2 P2 129.8(2) . . ?
C42 Pd2 C43 34.6(3) . . ?
P1 Pd1 Cl1 101.91(7) . . ?
C22 Pd1 P1 91.9(2) . . ?
C22 Pd1 Cl1 166.2(2) . . ?
C22 Pd1 C20 66.7(3) . . ?
C22 Pd1 C21 37.9(3) . . ?
C20 Pd1 P1 158.27(19) . . ?
C20 Pd1 Cl1 99.57(19) . . ?
C21 Pd1 P1 125.8(2) . . ?
C21 Pd1 Cl1 129.2(2) . . ?
C21 Pd1 C20 36.0(3) . . ?
C29 P2 Pd2 109.2(2) . . ?
C29 P2 C28 104.6(3) . . ?
C35 P2 Pd2 115.1(2) . . ?
C35 P2 C29 104.1(3) . . ?
C35 P2 C28 102.2(3) . . ?
C28 P2 Pd2 120.0(2) . . ?
C3 P1 Pd1 111.2(2) . . ?
C3 P1 C14 107.5(3) . . ?
C8 P1 Pd1 109.3(2) . . ?
C8 P1 C3 103.0(3) . . ?
C8 P1 C14 101.2(3) . . ?
C14 P1 Pd1 122.6(2) . . ?
C1 N1 C23 124.5(6) . . ?
C28 C27 C26 121.4(6) . . ?
C34 C29 P2 122.6(5) . . ?
C30 C29 P2 117.8(5) . . ?
C30 C29 C34 119.5(6) . . ?
C36 C35 P2 121.6(5) . . ?
C36 C35 C40 119.3(6) . . ?
C40 C35 P2 119.0(5) . . ?
C5 C4 C3 122.3(7) . . ?
C6 C7 C2 122.6(7) . . ?
C33 C34 C29 119.8(6) . . ?
C4 C3 P1 118.3(5) . . ?
C4 C3 C2 118.2(6) . . ?
C2 C3 P1 123.2(5) . . ?
C31 C30 C29 120.1(7) . . ?
C27 C28 P2 122.2(5) . . ?
C27 C28 C23 118.6(6) . . ?
C23 C28 P2 119.2(5) . . ?
C25 C24 C23 119.9(6) . . ?
C13 C8 P1 118.2(6) . . ?
C13 C8 C9 119.4(7) . . ?
C9 C8 P1 122.4(5) . . ?
C35 C36 C37 120.3(6) . . ?
C4 C5 C6 119.5(7) . . ?
C7 C6 C5 118.6(7) . . ?
C7 C2 C3 118.8(6) . . ?
C7 C2 C1 120.1(6) . . ?
C3 C2 C1 121.0(6) . . ?
C28 C23 N1 120.0(5) . . ?
C24 C23 N1 119.9(6) . . ?
C24 C23 C28 120.1(6) . . ?
C25 C26 C27 119.2(6) . . ?
C32 C33 C34 120.7(7) . . ?
C26 C25 C24 120.8(6) . . ?
C39 C40 C35 120.2(7) . . ?
C8 C13 C12 119.5(7) . . ?
C19 C14 P1 120.5(5) . . ?
C15 C14 P1 116.0(5) . . ?
C15 C14 C19 122.8(7) . . ?
C40 C39 C38 120.7(7) . . ?
C11 C12 C13 120.0(7) . . ?
C39 C38 C37 119.9(7) . . ?
C17 C18 C19 120.7(8) . . ?
C33 C32 C31 119.7(7) . . ?
C14 C19 C18 118.7(7) . . ?
C30 C31 C32 120.1(7) . . ?
C10 C9 C8 120.3(7) . . ?
C21 C22 Pd1 71.2(4) . . ?
C18 C17 C16 118.5(7) . . ?
C38 C37 C36 119.6(7) . . ?
C10 C11 C12 120.4(7) . . ?
O1 C1 N1 123.1(6) . . ?
O1 C1 C2 121.2(6) . . ?
N1 C1 C2 115.6(6) . . ?
C11 C10 C9 120.2(8) . . ?
C14 C15 C16 118.6(8) . . ?
C17 C16 C15 120.6(8) . . ?
C21 C20 Pd1 68.7(5) . . ?
C22 C21 Pd1 70.8(4) . . ?
C20 C21 Pd1 75.3(4) . . ?
C20 C21 C22 122.1(7) . . ?
C42 C41 Pd2 73.2(4) . . ?
C42 C43 Pd2 70.3(4) . . ?
C41 C42 Pd2 68.3(4) . . ?
C43 C42 Pd2 75.2(4) . . ?
C43 C42 C41 122.3(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
####################################################################### 
# 
# 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 2046843'
loop_
_audit_author_name
_audit_author_address
'Harish S. Kunchur'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-02-15 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-03-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H28 Cl N O P2 Pd'
_chemical_formula_sum            'C37 H28 Cl N O P2 Pd'
_chemical_formula_weight         706.39
_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'
O O 0.0106 0.0060 '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      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                   9.6861(2)
_cell_length_b                   10.1225(2)
_cell_length_c                   17.8430(4)
_cell_angle_alpha                91.809(2)
_cell_angle_beta                 95.505(2)
_cell_angle_gamma                115.634(2)
_cell_volume                     1564.79(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20869
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.4430
_cell_measurement_theta_min      2.2800
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74310
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37541
_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         2.435
_diffrn_ambient_temperature      150.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00-108.00  360
  2  ω    -78.00  19.00   0.50   10.00    --  -20.00 -72.00  36.00  194
  3  ω    -75.50  19.00   0.50   10.00    --  -20.00 -72.00-108.00  189
  4  ω    -73.00 -10.00   0.50   10.00    --  -20.00 -72.00-180.00  126
  5  ω    -30.00   0.00   0.50   10.00    --  -20.00  72.00 -36.00   60
  6  ω   -110.00  25.00   0.50   10.00    --  -20.00   0.00 -36.00  270
  7  ω   -110.00  19.00   0.50   10.00    --  -20.00 -72.00 -36.00  258
  8  ω    -71.00   2.00   0.50   10.00    --  -20.00 -72.00 108.00  146
  9  ω    -59.00  -0.50   0.50   10.00    --  -20.00  72.00-108.00  117
 10  ω     -9.00  21.50   0.50   10.00    --  -20.00  72.00  36.00   61
 11  ω   -110.00  70.00   0.50   10.00    --  -20.00   0.00  36.00  360
 12  ω    -59.00  70.00   0.50   10.00    --  -20.00  72.00-180.00  258
 13  ω    -59.00  70.00   0.50   10.00    --  -20.00  72.00 108.00  258
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0368212000
_diffrn_orient_matrix_UB_12      0.0167774000
_diffrn_orient_matrix_UB_13      -0.0320819000
_diffrn_orient_matrix_UB_21      0.0468154000
_diffrn_orient_matrix_UB_22      -0.0162850000
_diffrn_orient_matrix_UB_23      -0.0233583000
_diffrn_orient_matrix_UB_31      -0.0561132000
_diffrn_orient_matrix_UB_32      -0.0743925000
_diffrn_orient_matrix_UB_33      -0.0055420000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4933
_reflns_number_total             5497
_reflns_odcompleteness_completeness 93.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.07
_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       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.039
_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)+(0.0337P)²+1.1987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0799
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C10(H10), C9(H9), C29(H29), C5(H5), C34(H34), C33(H33), C35(H35),
 C27(H27), C37(H37), C6(H6), C30(H30), C31(H31), C21(H21), C11(H11), C12(H12),
 C4(H4), C15(H15), C36(H36), C13(H13), C28(H28), C16(H16), C3(H3), C22(H22),
 C23(H23), C18(H18), C17(H17), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.29809(2) 0.40689(2) 0.28205(2) 0.02438(8) Uani 1 1 d . . . . .
P2 P 0.15981(8) 0.28563(8) 0.37490(4) 0.02361(17) Uani 1 1 d . . . . .
P1 P 0.40373(8) 0.47640(8) 0.17155(4) 0.02480(17) Uani 1 1 d . . . . .
Cl1 Cl 0.38720(11) 0.63932(9) 0.33714(5) 0.0482(2) Uani 1 1 d . . . . .
O1 O 0.1162(3) -0.0441(2) 0.20578(13) 0.0413(6) Uani 1 1 d . . . . .
N1 N 0.2017(3) 0.2038(3) 0.22352(14) 0.0279(5) Uani 1 1 d . . . . .
C24 C 0.2007(3) 0.3544(4) 0.03677(18) 0.0345(7) Uani 1 1 d . . . . .
H24 H 0.2659 0.4376 0.0130 0.041 Uiso 1 1 calc R . . . .
C25 C 0.2424(3) 0.3364(3) 0.11062(17) 0.0278(6) Uani 1 1 d . . . . .
C8 C -0.0412(3) 0.1734(3) 0.33971(16) 0.0271(6) Uani 1 1 d . . . . .
C10 C -0.2668(4) -0.0580(4) 0.3281(2) 0.0452(9) Uani 1 1 d . . . . .
H10 H -0.3174 -0.1573 0.3399 0.054 Uiso 1 1 calc R . . . .
C9 C -0.1156(3) 0.0279(3) 0.35796(19) 0.0368(8) Uani 1 1 d . . . . .
H9 H -0.0624 -0.0116 0.3907 0.044 Uiso 1 1 calc R . . . .
C32 C 0.5792(3) 0.4620(3) 0.15458(16) 0.0265(6) Uani 1 1 d . . . . .
C20 C 0.1497(3) 0.2126(3) 0.14640(17) 0.0283(7) Uani 1 1 d . . . . .
C29 C 0.4415(4) 0.9157(4) 0.09258(19) 0.0402(8) Uani 1 1 d . . . . .
H29 H 0.4478 1.0067 0.0768 0.048 Uiso 1 1 calc R . . . .
C5 C 0.3277(4) 0.0177(4) 0.4743(2) 0.0399(8) Uani 1 1 d . . . . .
H5 H 0.3606 0.0026 0.5239 0.048 Uiso 1 1 calc R . . . .
C26 C 0.4245(3) 0.6506(3) 0.13803(16) 0.0264(6) Uani 1 1 d . . . . .
C34 C 0.8540(4) 0.5527(4) 0.18202(19) 0.0415(8) Uani 1 1 d . . . . .
H34 H 0.9495 0.6215 0.2085 0.050 Uiso 1 1 calc R . . . .
C33 C 0.7187(4) 0.5605(4) 0.19432(18) 0.0368(8) Uani 1 1 d . . . . .
H33 H 0.7212 0.6334 0.2300 0.044 Uiso 1 1 calc R . . . .
C35 C 0.8506(4) 0.4455(4) 0.13154(19) 0.0413(8) Uani 1 1 d . . . . .
H35 H 0.9436 0.4399 0.1236 0.050 Uiso 1 1 calc R . . . .
C27 C 0.3084(3) 0.6937(3) 0.14983(17) 0.0323(7) Uani 1 1 d . . . . .
H27 H 0.2229 0.6316 0.1740 0.039 Uiso 1 1 calc R . . . .
C14 C 0.1669(3) 0.3716(3) 0.46689(16) 0.0277(6) Uani 1 1 d . . . . .
C37 C 0.5766(3) 0.3543(3) 0.10381(17) 0.0311(7) Uani 1 1 d . . . . .
H37 H 0.4817 0.2858 0.0767 0.037 Uiso 1 1 calc R . . . .
C6 C 0.2787(3) 0.1260(3) 0.46326(18) 0.0324(7) Uani 1 1 d . . . . .
H6 H 0.2763 0.1840 0.5055 0.039 Uiso 1 1 calc R . . . .
C30 C 0.5570(4) 0.8758(3) 0.08112(19) 0.0388(8) Uani 1 1 d . . . . .
H30 H 0.6426 0.9393 0.0575 0.047 Uiso 1 1 calc R . . . .
C31 C 0.5493(3) 0.7431(3) 0.10389(17) 0.0321(7) Uani 1 1 d . . . . .
H31 H 0.6297 0.7161 0.0960 0.038 Uiso 1 1 calc R . . . .
C21 C 0.0106(3) 0.1109(3) 0.10681(19) 0.0353(7) Uani 1 1 d . . . . .
H21 H -0.0557 0.0276 0.1302 0.042 Uiso 1 1 calc R . . . .
C11 C -0.3445(4) -0.0011(4) 0.2815(2) 0.0490(10) Uani 1 1 d . . . . .
H11 H -0.4491 -0.0606 0.2617 0.059 Uiso 1 1 calc R . . . .
C12 C -0.2718(4) 0.1415(5) 0.2632(2) 0.0532(10) Uani 1 1 d . . . . .
H12 H -0.3263 0.1807 0.2311 0.064 Uiso 1 1 calc R . . . .
C4 C 0.3284(4) -0.0679(4) 0.4132(2) 0.0428(8) Uani 1 1 d . . . . .
H4 H 0.3617 -0.1425 0.4209 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3043(4) 0.4845(4) 0.49922(18) 0.0375(8) Uani 1 1 d . . . . .
H15 H 0.3910 0.5196 0.4718 0.045 Uiso 1 1 calc R . . . .
C36 C 0.7128(4) 0.3464(4) 0.09253(19) 0.0385(8) Uani 1 1 d . . . . .
H36 H 0.7108 0.2724 0.0578 0.046 Uiso 1 1 calc R . . . .
C13 C -0.1186(4) 0.2287(4) 0.29135(19) 0.0400(8) Uani 1 1 d . . . . .
H13 H -0.0675 0.3264 0.2772 0.048 Uiso 1 1 calc R . . . .
C28 C 0.3168(4) 0.8252(4) 0.12670(18) 0.0377(8) Uani 1 1 d . . . . .
H28 H 0.2370 0.8531 0.1343 0.045 Uiso 1 1 calc R . . . .
C16 C 0.3170(4) 0.5469(4) 0.57109(19) 0.0452(9) Uani 1 1 d . . . . .
H16 H 0.4121 0.6238 0.5933 0.054 Uiso 1 1 calc R . . . .
C3 C 0.2813(4) -0.0470(3) 0.3411(2) 0.0371(8) Uani 1 1 d . . . . .
H3 H 0.2803 -0.1089 0.2997 0.045 Uiso 1 1 calc R . . . .
C22 C -0.0300(4) 0.1319(4) 0.03349(19) 0.0413(8) Uani 1 1 d . . . . .
H22 H -0.1253 0.0624 0.0070 0.050 Uiso 1 1 calc R . . . .
C23 C 0.0639(4) 0.2512(4) -0.00260(19) 0.0426(8) Uani 1 1 d . . . . .
H23 H 0.0351 0.2623 -0.0536 0.051 Uiso 1 1 calc R . . . .
C2 C 0.2353(3) 0.0639(3) 0.32812(18) 0.0301(7) Uani 1 1 d . . . . .
C1 C 0.1784(3) 0.0718(3) 0.24730(18) 0.0318(7) Uani 1 1 d . . . . .
C18 C 0.0523(5) 0.3857(4) 0.5781(2) 0.0557(10) Uani 1 1 d . . . . .
H18 H -0.0346 0.3525 0.6054 0.067 Uiso 1 1 calc R . . . .
C7 C 0.2331(3) 0.1507(3) 0.39126(17) 0.0268(6) Uani 1 1 d . . . . .
C17 C 0.1909(4) 0.4966(4) 0.6099(2) 0.0503(10) Uani 1 1 d . . . . .
H17 H 0.1992 0.5389 0.6594 0.060 Uiso 1 1 calc R . . . .
C19 C 0.0399(4) 0.3227(4) 0.50609(19) 0.0416(8) Uani 1 1 d . . . . .
H19 H -0.0556 0.2462 0.4838 0.050 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
Pd1 P2 2.2753(8) . ?
Pd1 P1 2.2979(8) . ?
Pd1 Cl1 2.2762(8) . ?
Pd1 N1 2.051(2) . ?
P2 C8 1.812(3) . ?
P2 C14 1.815(3) . ?
P2 C7 1.810(3) . ?
P1 C25 1.815(3) . ?
P1 C32 1.820(3) . ?
P1 C26 1.814(3) . ?
O1 C1 1.240(4) . ?
N1 C20 1.439(4) . ?
N1 C1 1.345(4) . ?
C24 C25 1.382(4) . ?
C24 C23 1.385(4) . ?
C25 C20 1.404(4) . ?
C8 C9 1.397(4) . ?
C8 C13 1.375(4) . ?
C10 C9 1.380(4) . ?
C10 C11 1.369(5) . ?
C32 C33 1.389(4) . ?
C32 C37 1.386(4) . ?
C20 C21 1.395(4) . ?
C29 C30 1.373(5) . ?
C29 C28 1.374(5) . ?
C5 C6 1.382(4) . ?
C5 C4 1.373(5) . ?
C26 C27 1.402(4) . ?
C26 C31 1.381(4) . ?
C34 C33 1.385(4) . ?
C34 C35 1.375(5) . ?
C35 C36 1.375(5) . ?
C27 C28 1.376(4) . ?
C14 C15 1.380(4) . ?
C14 C19 1.382(4) . ?
C37 C36 1.389(4) . ?
C6 C7 1.384(4) . ?
C30 C31 1.389(4) . ?
C21 C22 1.380(5) . ?
C11 C12 1.371(5) . ?
C12 C13 1.389(5) . ?
C4 C3 1.378(5) . ?
C15 C16 1.382(4) . ?
C16 C17 1.370(5) . ?
C3 C2 1.394(4) . ?
C22 C23 1.383(5) . ?
C2 C1 1.511(4) . ?
C2 C7 1.415(4) . ?
C18 C17 1.376(5) . ?
C18 C19 1.387(5) . ?

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 Pd1 P1 166.24(3) . . ?
P2 Pd1 Cl1 97.65(3) . . ?
Cl1 Pd1 P1 95.62(3) . . ?
N1 Pd1 P2 84.61(7) . . ?
N1 Pd1 P1 81.79(7) . . ?
N1 Pd1 Cl1 173.27(7) . . ?
C8 P2 Pd1 111.84(10) . . ?
C8 P2 C14 107.69(13) . . ?
C14 P2 Pd1 124.15(10) . . ?
C7 P2 Pd1 101.23(9) . . ?
C7 P2 C8 102.95(13) . . ?
C7 P2 C14 106.60(14) . . ?
C25 P1 Pd1 95.47(10) . . ?
C25 P1 C32 108.78(13) . . ?
C32 P1 Pd1 120.62(10) . . ?
C26 P1 Pd1 118.74(10) . . ?
C26 P1 C25 105.56(14) . . ?
C26 P1 C32 105.81(13) . . ?
C20 N1 Pd1 110.87(18) . . ?
C1 N1 Pd1 130.0(2) . . ?
C1 N1 C20 119.1(2) . . ?
C25 C24 C23 120.1(3) . . ?
C24 C25 P1 123.6(2) . . ?
C24 C25 C20 121.0(3) . . ?
C20 C25 P1 115.0(2) . . ?
C9 C8 P2 120.3(2) . . ?
C13 C8 P2 119.9(2) . . ?
C13 C8 C9 119.7(3) . . ?
C11 C10 C9 120.5(3) . . ?
C10 C9 C8 119.6(3) . . ?
C33 C32 P1 119.0(2) . . ?
C37 C32 P1 121.7(2) . . ?
C37 C32 C33 119.3(3) . . ?
C25 C20 N1 117.1(2) . . ?
C21 C20 N1 124.3(3) . . ?
C21 C20 C25 118.5(3) . . ?
C30 C29 C28 120.6(3) . . ?
C4 C5 C6 119.5(3) . . ?
C27 C26 P1 117.3(2) . . ?
C31 C26 P1 123.6(2) . . ?
C31 C26 C27 119.0(3) . . ?
C35 C34 C33 120.2(3) . . ?
C34 C33 C32 120.1(3) . . ?
C34 C35 C36 120.1(3) . . ?
C28 C27 C26 120.7(3) . . ?
C15 C14 P2 118.9(2) . . ?
C15 C14 C19 119.7(3) . . ?
C19 C14 P2 121.4(2) . . ?
C32 C37 C36 120.0(3) . . ?
C5 C6 C7 120.8(3) . . ?
C29 C30 C31 120.4(3) . . ?
C26 C31 C30 119.7(3) . . ?
C22 C21 C20 119.6(3) . . ?
C10 C11 C12 120.1(3) . . ?
C11 C12 C13 120.3(3) . . ?
C5 C4 C3 120.9(3) . . ?
C14 C15 C16 120.7(3) . . ?
C35 C36 C37 120.2(3) . . ?
C8 C13 C12 119.9(3) . . ?
C29 C28 C27 119.5(3) . . ?
C17 C16 C15 119.3(3) . . ?
C4 C3 C2 120.8(3) . . ?
C21 C22 C23 121.9(3) . . ?
C22 C23 C24 118.9(3) . . ?
C3 C2 C1 116.2(3) . . ?
C3 C2 C7 118.2(3) . . ?
C7 C2 C1 125.4(3) . . ?
O1 C1 N1 123.5(3) . . ?
O1 C1 C2 117.8(3) . . ?
N1 C1 C2 118.7(3) . . ?
C17 C18 C19 119.8(3) . . ?
C6 C7 P2 122.0(2) . . ?
C6 C7 C2 119.9(3) . . ?
C2 C7 P2 118.1(2) . . ?
C16 C17 C18 120.9(3) . . ?
C14 C19 C18 119.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.966
_oxdiff_exptl_absorpt_empirical_full_min 0.448
