# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2340510'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H26 Cl N2 O P Pd'
_chemical_formula_weight         471.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.8409(6)
_cell_length_b                   9.6630(2)
_cell_length_c                   21.7185(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.714(3)
_cell_angle_gamma                90
_cell_volume                     3973.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7578
_cell_measurement_theta_min      4.4770
_cell_measurement_theta_max      70.3410

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    9.603
_shelx_estimated_absorpt_T_min   0.216
_shelx_estimated_absorpt_T_max   0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44140
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13073
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.482
_diffrn_reflns_theta_max         67.062
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3553
_reflns_number_gt                3193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3553
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1090
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_restrained_S_all      0.852
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4287(2) 0.3541(3) 0.37434(18) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.4519(2) 0.3485(6) 0.3241(2) 0.0615(16) Uani 1 1 d . . . . .
H2 H 0.4187 0.3382 0.2783 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5237(2) 0.3575(6) 0.3389(2) 0.0684(19) Uani 1 1 d . . . . .
H3 H 0.5383 0.3545 0.3030 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5734(2) 0.3706(4) 0.4044(2) 0.0371(10) Uani 1 1 d . . . . .
H4 H 0.6223 0.3766 0.4146 0.044 Uiso 1 1 calc R U . . .
C5 C 0.5500(2) 0.3747(5) 0.4539(2) 0.0519(14) Uani 1 1 d . . . . .
H5 H 0.5836 0.3835 0.4996 0.062 Uiso 1 1 calc R U . . .
C6 C 0.4788(2) 0.3664(4) 0.4404(2) 0.0409(11) Uani 1 1 d . . . . .
H6 H 0.4645 0.3691 0.4766 0.049 Uiso 1 1 calc R U . . .
C7 C 0.32720(17) 0.3176(4) 0.40153(16) 0.0248(7) Uani 1 1 d . . . . .
C8 C 0.24748(17) 0.3118(4) 0.35608(16) 0.0234(7) Uani 1 1 d . . . . .
H8 H 0.2298 0.2145 0.3515 0.028 Uiso 1 1 calc R U . . .
C9 C 0.20819(19) 0.4151(4) 0.46483(16) 0.0271(7) Uani 1 1 d . . . . .
H9A H 0.1956 0.3212 0.4743 0.033 Uiso 1 1 calc R U . . .
H9B H 0.2593 0.4284 0.4929 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1673(2) 0.5209(4) 0.48649(18) 0.0353(9) Uani 1 1 d . . . . .
H10A H 0.1167 0.5115 0.4578 0.053 Uiso 1 1 calc R U . . .
H10B H 0.1828 0.6144 0.4817 0.053 Uiso 1 1 calc R U . . .
H10C H 0.1761 0.5047 0.5339 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1007(2) 0.3776(4) 0.32671(19) 0.0315(9) Uani 1 1 d . . . . .
H11A H 0.0701 0.4386 0.3395 0.038 Uiso 1 1 calc R U . . .
H11B H 0.0890 0.3935 0.2781 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0847(2) 0.2267(4) 0.3365(2) 0.0406(9) Uani 1 1 d . . . . .
H12A H 0.0345 0.2079 0.3091 0.061 Uiso 1 1 calc R U . . .
H12B H 0.0958 0.2103 0.3844 0.061 Uiso 1 1 calc R U . . .
H12C H 0.1134 0.1655 0.3222 0.061 Uiso 1 1 calc R U . . .
C13 C 0.20417(19) 0.6019(3) 0.35851(16) 0.0256(7) Uani 1 1 d . . . . .
H13A H 0.1976 0.6100 0.3108 0.031 Uiso 1 1 calc R U . . .
H13B H 0.1678 0.6598 0.3642 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2778(2) 0.6557(4) 0.40547(18) 0.0300(8) Uani 1 1 d . . . . .
H14A H 0.2831 0.7512 0.3931 0.045 Uiso 1 1 calc R U . . .
H14B H 0.3139 0.5973 0.4007 0.045 Uiso 1 1 calc R U . . .
H14C H 0.2834 0.6529 0.4525 0.045 Uiso 1 1 calc R U . . .
C15 C 0.13275(19) 0.4794(4) 0.16222(17) 0.0283(8) Uani 1 1 d . . . . .
H15 H 0.1577 0.5647 0.1729 0.034 Uiso 1 1 calc R U . . .
C16 C 0.06643(19) 0.4750(4) 0.10865(17) 0.0316(8) Uani 1 1 d . . . . .
H16 H 0.0458 0.5568 0.0840 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0307(2) 0.3510(4) 0.0914(2) 0.0343(9) Uani 1 1 d . . . . .
H17 H -0.0145 0.3458 0.0544 0.041 Uiso 1 1 calc R U . . .
C18 C 0.06148(17) 0.2343(4) 0.12898(16) 0.0274(7) Uani 1 1 d . . . . .
H18 H 0.0379 0.1476 0.1178 0.033 Uiso 1 1 calc R U . . .
C19 C 0.12706(17) 0.2451(3) 0.18304(16) 0.0240(7) Uani 1 1 d . . . . .
H19 H 0.1475 0.1649 0.2092 0.029 Uiso 1 1 calc R U . . .
Cl1 Cl 0.30200(4) 0.45161(9) 0.18939(4) 0.0286(2) Uani 1 1 d . . . . .
N1 N 0.35560(16) 0.3470(3) 0.35758(15) 0.0251(6) Uani 1 1 d . . . . .
N2 N 0.16317(16) 0.3663(3) 0.19989(15) 0.0232(7) Uani 1 1 d . . . . .
O1 O 0.35547(12) 0.2963(3) 0.46322(11) 0.0324(6) Uani 1 1 d . . . . .
P1 P 0.19222(4) 0.42453(9) 0.37632(4) 0.0231(2) Uani 1 1 d . . . . .
Pd1 Pd 0.26469(2) 0.36770(2) 0.27302(2) 0.02117(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.368(6) . ?
C1 C6 1.381(5) . ?
C1 N1 1.413(5) . ?
C2 C3 1.394(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.354(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.235(4) . ?
C7 N1 1.347(4) . ?
C7 C8 1.538(4) . ?
C7 Pd1 2.585(3) . ?
C8 P1 1.769(3) . ?
C8 Pd1 2.053(3) . ?
C8 H8 1.0000 . ?
C9 C10 1.526(5) . ?
C9 P1 1.811(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.530(5) . ?
C11 P1 1.812(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.535(5) . ?
C13 P1 1.797(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.353(4) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9500 . ?
C19 N2 1.357(4) . ?
C19 H19 0.9500 . ?
Cl1 Pd1 2.3963(8) . ?
N1 Pd1 2.023(3) . ?
N2 Pd1 2.047(3) . ?

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
C2 C1 C6 117.8(4) . . ?
C2 C1 N1 119.7(3) . . ?
C6 C1 N1 122.5(3) . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 117.3(4) . . ?
C5 C4 H4 121.4 . . ?
C3 C4 H4 121.4 . . ?
C4 C5 C6 122.5(4) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C1 C6 C5 120.0(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 N1 130.7(3) . . ?
O1 C7 C8 126.0(3) . . ?
N1 C7 C8 103.3(3) . . ?
O1 C7 Pd1 177.9(3) . . ?
N1 C7 Pd1 50.79(17) . . ?
C8 C7 Pd1 52.59(15) . . ?
C7 C8 P1 117.3(2) . . ?
C7 C8 Pd1 90.89(19) . . ?
P1 C8 Pd1 115.30(17) . . ?
C7 C8 H8 110.6 . . ?
P1 C8 H8 110.6 . . ?
Pd1 C8 H8 110.6 . . ?
C10 C9 P1 114.5(2) . . ?
C10 C9 H9A 108.6 . . ?
P1 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
P1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 113.2(3) . . ?
C12 C11 H11A 108.9 . . ?
P1 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
P1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 111.7(2) . . ?
C14 C13 H13A 109.3 . . ?
P1 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
P1 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 122.3(3) . . ?
N2 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C19 119.3(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
N2 C19 C18 122.2(3) . . ?
N2 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C7 N1 C1 125.0(3) . . ?
C7 N1 Pd1 98.2(2) . . ?
C1 N1 Pd1 136.8(2) . . ?
C15 N2 C19 117.8(3) . . ?
C15 N2 Pd1 122.3(2) . . ?
C19 N2 Pd1 119.4(2) . . ?
C8 P1 C13 111.75(16) . . ?
C8 P1 C9 112.52(16) . . ?
C13 P1 C9 107.21(15) . . ?
C8 P1 C11 109.29(16) . . ?
C13 P1 C11 108.48(16) . . ?
C9 P1 C11 107.42(17) . . ?
N1 Pd1 N2 167.35(12) . . ?
N1 Pd1 C8 67.53(12) . . ?
N2 Pd1 C8 100.17(12) . . ?
N1 Pd1 Cl1 104.12(9) . . ?
N2 Pd1 Cl1 88.38(8) . . ?
C8 Pd1 Cl1 170.48(9) . . ?
N1 Pd1 C7 31.06(11) . . ?
N2 Pd1 C7 136.69(11) . . ?
C8 Pd1 C7 36.52(11) . . ?
Cl1 Pd1 C7 134.83(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.2(8) . . . . ?
N1 C1 C2 C3 178.9(5) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
N1 C1 C6 C5 -179.2(4) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
O1 C7 C8 P1 58.9(5) . . . . ?
N1 C7 C8 P1 -122.6(3) . . . . ?
Pd1 C7 C8 P1 -119.3(3) . . . . ?
O1 C7 C8 Pd1 178.2(3) . . . . ?
N1 C7 C8 Pd1 -3.3(3) . . . . ?
N2 C15 C16 C17 -2.0(6) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C16 C17 C18 C19 0.5(6) . . . . ?
C17 C18 C19 N2 -1.4(5) . . . . ?
O1 C7 N1 C1 3.0(6) . . . . ?
C8 C7 N1 C1 -175.5(3) . . . . ?
Pd1 C7 N1 C1 -178.9(4) . . . . ?
O1 C7 N1 Pd1 -178.2(4) . . . . ?
C8 C7 N1 Pd1 3.4(3) . . . . ?
C2 C1 N1 C7 162.8(4) . . . . ?
C6 C1 N1 C7 -17.0(5) . . . . ?
C2 C1 N1 Pd1 -15.6(6) . . . . ?
C6 C1 N1 Pd1 164.6(3) . . . . ?
C16 C15 N2 C19 1.1(5) . . . . ?
C16 C15 N2 Pd1 174.0(3) . . . . ?
C18 C19 N2 C15 0.6(5) . . . . ?
C18 C19 N2 Pd1 -172.5(2) . . . . ?
C7 C8 P1 C13 70.4(3) . . . . ?
Pd1 C8 P1 C13 -34.8(2) . . . . ?
C7 C8 P1 C9 -50.2(3) . . . . ?
Pd1 C8 P1 C9 -155.53(17) . . . . ?
C7 C8 P1 C11 -169.5(2) . . . . ?
Pd1 C8 P1 C11 85.2(2) . . . . ?
C14 C13 P1 C8 -67.0(3) . . . . ?
C14 C13 P1 C9 56.7(3) . . . . ?
C14 C13 P1 C11 172.5(2) . . . . ?
C10 C9 P1 C8 174.0(3) . . . . ?
C10 C9 P1 C13 50.8(3) . . . . ?
C10 C9 P1 C11 -65.7(3) . . . . ?
C12 C11 P1 C8 56.5(3) . . . . ?
C12 C11 P1 C13 178.6(3) . . . . ?
C12 C11 P1 C9 -65.9(3) . . . . ?

_refine_diff_density_max         1.046
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.101

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_wpph3
_database_code_depnum_ccdc_archive 'CCDC 2340511'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H27 Cl3 N2 O P Pd'
_chemical_formula_weight         699.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.0545(11)
_cell_length_b                   14.5057(12)
_cell_length_c                   16.7574(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.750(5)
_cell_angle_gamma                90
_cell_volume                     3117.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6587
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      22.6

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.932
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.836

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6687
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54305
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6818
_reflns_number_gt                5376

_reflns_threshold_expression     I>2σ
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+5.5179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6818
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1184
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.1464(3) 0.3154(3) 0.9996(2) 0.0234(8) Uani 1 1 d . . . . .
C2 C -0.1063(4) 0.2304(3) 1.0313(3) 0.0353(10) Uani 1 1 d . . . . .
H2 H -0.0417 0.2086 1.0203 0.042 Uiso 1 1 calc R U . . .
C3 C -0.1602(4) 0.1788(4) 1.0783(3) 0.0488(13) Uani 1 1 d . . . . .
H3 H -0.1318 0.1219 1.1004 0.059 Uiso 1 1 calc R U . . .
C4 C -0.2558(4) 0.2085(4) 1.0941(3) 0.0515(14) Uani 1 1 d . . . . .
H4 H -0.2926 0.1723 1.1267 0.062 Uiso 1 1 calc R U . . .
C5 C -0.2964(4) 0.2907(4) 1.0621(3) 0.0418(11) Uani 1 1 d . . . . .
H5 H -0.3621 0.3110 1.0720 0.050 Uiso 1 1 calc R U . . .
C6 C -0.2419(3) 0.3446(3) 1.0153(2) 0.0293(9) Uani 1 1 d . . . . .
H6 H -0.2703 0.4018 0.9941 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0091(3) 0.3718(2) 0.9543(2) 0.0202(7) Uani 1 1 d . . . . .
C8 C 0.0277(3) 0.4539(2) 0.9014(2) 0.0206(7) Uani 1 1 d . . . . .
H8 H 0.0610 0.5060 0.9359 0.025 Uiso 1 1 calc R U . . .
C9 C 0.0643(3) 0.3121(3) 0.7863(2) 0.0217(7) Uani 1 1 d . . . . .
C10 C -0.0404(3) 0.2915(3) 0.7589(3) 0.0325(9) Uani 1 1 d . . . . .
H10 H -0.0921 0.3373 0.7601 0.039 Uiso 1 1 calc R U . . .
C11 C -0.0689(3) 0.2043(3) 0.7300(3) 0.0388(11) Uani 1 1 d . . . . .
H11 H -0.1404 0.1897 0.7122 0.047 Uiso 1 1 calc R U . . .
C12 C 0.0062(4) 0.1384(3) 0.7269(3) 0.0406(11) Uani 1 1 d . . . . .
H12 H -0.0135 0.0789 0.7058 0.049 Uiso 1 1 calc R U . . .
C13 C 0.1089(4) 0.1584(3) 0.7539(3) 0.0410(11) Uani 1 1 d . . . . .
H13 H 0.1602 0.1123 0.7523 0.049 Uiso 1 1 calc R U . . .
C14 C 0.1393(3) 0.2450(3) 0.7838(3) 0.0317(9) Uani 1 1 d . . . . .
H14 H 0.2110 0.2584 0.8024 0.038 Uiso 1 1 calc R U . . .
C15 C 0.0858(3) 0.5093(3) 0.7480(2) 0.0242(8) Uani 1 1 d . . . . .
C16 C 0.0645(5) 0.4855(3) 0.6666(3) 0.0468(13) Uani 1 1 d . . . . .
H16 H 0.0541 0.4229 0.6506 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0589(6) 0.5546(4) 0.6089(3) 0.0682(19) Uani 1 1 d . . . . .
H17 H 0.0460 0.5386 0.5530 0.082 Uiso 1 1 calc R U . . .
C18 C 0.0714(5) 0.6459(4) 0.6309(3) 0.0568(15) Uani 1 1 d . . . . .
H18 H 0.0665 0.6923 0.5903 0.068 Uiso 1 1 calc R U . . .
C19 C 0.0910(3) 0.6697(3) 0.7113(3) 0.0346(10) Uani 1 1 d . . . . .
H19 H 0.0974 0.7327 0.7268 0.042 Uiso 1 1 calc R U . . .
C20 C 0.1016(3) 0.6017(3) 0.7700(3) 0.0293(9) Uani 1 1 d . . . . .
H20 H 0.1197 0.6180 0.8257 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2401(3) 0.4207(2) 0.8659(2) 0.0231(8) Uani 1 1 d . . . . .
C22 C 0.3090(3) 0.4249(3) 0.8103(3) 0.0285(9) Uani 1 1 d . . . . .
C23 C 0.4155(3) 0.4167(3) 0.8390(3) 0.0309(9) Uani 1 1 d . . . . .
H23 H 0.4624 0.4184 0.8019 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4537(3) 0.4061(3) 0.9210(3) 0.0349(10) Uani 1 1 d . . . . .
H24 H 0.5267 0.4008 0.9400 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3862(3) 0.4032(3) 0.9755(3) 0.0343(10) Uani 1 1 d . . . . .
H25 H 0.4133 0.3964 1.0319 0.041 Uiso 1 1 calc R U . . .
C26 C 0.2793(3) 0.4100(3) 0.9489(3) 0.0291(9) Uani 1 1 d . . . . .
H26 H 0.2332 0.4074 0.9866 0.035 Uiso 1 1 calc R U . . .
C27 C -0.1272(3) 0.6677(3) 0.8154(2) 0.0281(8) Uani 1 1 d . . . . .
H27 H -0.1003 0.6773 0.8715 0.034 Uiso 1 1 calc R U . . .
C28 C -0.1471(3) 0.7443(3) 0.7650(3) 0.0326(9) Uani 1 1 d . . . . .
H28 H -0.1348 0.8048 0.7863 0.039 Uiso 1 1 calc R U . . .
C29 C -0.1846(4) 0.7309(3) 0.6842(3) 0.0393(11) Uani 1 1 d . . . . .
H29 H -0.1982 0.7819 0.6481 0.047 Uiso 1 1 calc R U . . .
C30 C -0.2022(4) 0.6421(4) 0.6561(3) 0.0474(13) Uani 1 1 d . . . . .
H30 H -0.2285 0.6311 0.6001 0.057 Uiso 1 1 calc R U . . .
C31 C -0.1818(4) 0.5691(3) 0.7093(2) 0.0356(10) Uani 1 1 d . . . . .
H31 H -0.1949 0.5082 0.6892 0.043 Uiso 1 1 calc R U . . .
C32 C 0.7911(6) 0.8633(5) 1.0094(4) 0.086(2) Uani 1 1 d . . . . .
H32A H 0.8302 0.8059 1.0261 0.103 Uiso 1 1 calc R U . . .
H32B H 0.7687 0.8900 1.0578 0.103 Uiso 1 1 calc R U . . .
Cl1 Cl -0.31563(7) 0.47399(7) 0.84443(6) 0.0300(2) Uani 1 1 d . . . . .
Cl2 Cl 0.68330(16) 0.83908(16) 0.93581(11) 0.0869(6) Uani 1 1 d . . . . .
Cl3 Cl 0.8743(2) 0.94497(19) 0.9686(3) 0.1699(16) Uani 1 1 d . . . . .
N1 N -0.0935(2) 0.3740(2) 0.95321(18) 0.0215(6) Uani 1 1 d . . . . .
N2 N -0.1439(2) 0.5816(2) 0.78875(19) 0.0230(7) Uani 1 1 d . . . . .
O1 O 0.0772(2) 0.31873(19) 0.98842(17) 0.0299(6) Uani 1 1 d . . . . .
P1 P 0.10207(7) 0.42447(6) 0.82727(6) 0.0188(2) Uani 1 1 d . . . . .
Pd1 Pd -0.13146(2) 0.47410(2) 0.86891(2) 0.01852(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.389(5) . ?
C1 C2 1.405(6) . ?
C1 N1 1.415(5) . ?
C2 C3 1.373(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 O1 1.233(4) . ?
C7 N1 1.336(5) . ?
C7 C8 1.531(5) . ?
C8 P1 1.766(4) . ?
C8 Pd1 2.068(4) . ?
C8 H8 1.0000 . ?
C9 C14 1.387(5) . ?
C9 C10 1.390(5) . ?
C9 P1 1.801(4) . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.384(6) . ?
C15 C20 1.395(6) . ?
C15 P1 1.794(4) . ?
C16 C17 1.385(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.398(6) . ?
C21 C22 1.412(5) . ?
C21 P1 1.798(4) . ?
C22 C23 1.389(6) . ?
C23 C24 1.380(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N2 1.330(5) . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.376(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(6) . ?
C30 H30 0.9500 . ?
C31 N2 1.343(5) . ?
C31 H31 0.9500 . ?
C32 Cl2 1.725(7) . ?
C32 Cl3 1.824(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl1 Pd1 2.3624(10) . ?
N1 Pd1 2.022(3) . ?
N2 Pd1 2.045(3) . ?

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
C6 C1 C2 118.7(4) . . ?
C6 C1 N1 118.0(4) . . ?
C2 C1 N1 123.3(4) . . ?
C3 C2 C1 120.1(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 120.9(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 120.5(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.4(4) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O1 C7 N1 130.9(4) . . ?
O1 C7 C8 125.2(3) . . ?
N1 C7 C8 103.9(3) . . ?
C7 C8 P1 112.7(2) . . ?
C7 C8 Pd1 90.1(2) . . ?
P1 C8 Pd1 120.41(19) . . ?
C7 C8 H8 110.6 . . ?
P1 C8 H8 110.6 . . ?
Pd1 C8 H8 110.6 . . ?
C14 C9 C10 119.6(4) . . ?
C14 C9 P1 120.2(3) . . ?
C10 C9 P1 120.2(3) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 119.5(4) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C16 C15 C20 119.5(4) . . ?
C16 C15 P1 122.2(3) . . ?
C20 C15 P1 118.2(3) . . ?
C15 C16 C17 118.8(5) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 121.5(5) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C26 C21 C22 120.1(4) . . ?
C26 C21 P1 121.1(3) . . ?
C22 C21 P1 118.7(3) . . ?
C23 C22 C21 119.2(4) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 119.2(4) . . ?
C25 C26 H26 120.4 . . ?
C21 C26 H26 120.4 . . ?
N2 C27 C28 123.0(4) . . ?
N2 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 118.7(4) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 118.6(4) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
N2 C31 C30 121.9(4) . . ?
N2 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
Cl2 C32 Cl3 109.1(4) . . ?
Cl2 C32 H32A 109.9 . . ?
Cl3 C32 H32A 109.9 . . ?
Cl2 C32 H32B 109.9 . . ?
Cl3 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C7 N1 C1 124.7(3) . . ?
C7 N1 Pd1 98.1(2) . . ?
C1 N1 Pd1 137.2(2) . . ?
C27 N2 C31 117.8(4) . . ?
C27 N2 Pd1 120.5(3) . . ?
C31 N2 Pd1 121.2(3) . . ?
C8 P1 C15 110.50(17) . . ?
C8 P1 C21 113.57(18) . . ?
C15 P1 C21 105.05(18) . . ?
C8 P1 C9 109.87(17) . . ?
C15 P1 C9 110.60(18) . . ?
C21 P1 C9 107.13(17) . . ?
N1 Pd1 N2 170.31(12) . . ?
N1 Pd1 C8 67.12(13) . . ?
N2 Pd1 C8 103.52(14) . . ?
N1 Pd1 Cl1 103.28(9) . . ?
N2 Pd1 Cl1 86.14(9) . . ?
C8 Pd1 Cl1 170.26(11) . . ?

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
C6 C1 C2 C3 -1.3(7) . . . . ?
N1 C1 C2 C3 177.6(4) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C2 C3 C4 C5 -0.1(8) . . . . ?
C3 C4 C5 C6 -0.9(8) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
N1 C1 C6 C5 -178.6(4) . . . . ?
C4 C5 C6 C1 0.8(7) . . . . ?
O1 C7 C8 P1 49.5(4) . . . . ?
N1 C7 C8 P1 -130.8(3) . . . . ?
O1 C7 C8 Pd1 172.8(3) . . . . ?
N1 C7 C8 Pd1 -7.4(3) . . . . ?
C14 C9 C10 C11 0.5(6) . . . . ?
P1 C9 C10 C11 -177.9(4) . . . . ?
C9 C10 C11 C12 -1.2(7) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
C12 C13 C14 C9 0.2(8) . . . . ?
C10 C9 C14 C13 0.0(7) . . . . ?
P1 C9 C14 C13 178.5(4) . . . . ?
C20 C15 C16 C17 -0.4(8) . . . . ?
P1 C15 C16 C17 -176.4(5) . . . . ?
C15 C16 C17 C18 -1.5(10) . . . . ?
C16 C17 C18 C19 0.7(11) . . . . ?
C17 C18 C19 C20 2.1(9) . . . . ?
C18 C19 C20 C15 -4.1(7) . . . . ?
C16 C15 C20 C19 3.2(6) . . . . ?
P1 C15 C20 C19 179.3(3) . . . . ?
C26 C21 C22 C23 1.1(6) . . . . ?
P1 C21 C22 C23 -176.3(3) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C22 C23 C24 C25 0.2(6) . . . . ?
C23 C24 C25 C26 0.6(6) . . . . ?
C24 C25 C26 C21 -0.6(6) . . . . ?
C22 C21 C26 C25 -0.3(6) . . . . ?
P1 C21 C26 C25 177.0(3) . . . . ?
N2 C27 C28 C29 -0.7(7) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 -0.1(8) . . . . ?
C29 C30 C31 N2 -0.5(8) . . . . ?
O1 C7 N1 C1 5.3(6) . . . . ?
C8 C7 N1 C1 -174.4(3) . . . . ?
O1 C7 N1 Pd1 -172.6(4) . . . . ?
C8 C7 N1 Pd1 7.7(3) . . . . ?
C6 C1 N1 C7 157.6(4) . . . . ?
C2 C1 N1 C7 -21.3(6) . . . . ?
C6 C1 N1 Pd1 -25.5(6) . . . . ?
C2 C1 N1 Pd1 155.7(3) . . . . ?
C28 C27 N2 C31 0.0(6) . . . . ?
C28 C27 N2 Pd1 -171.7(3) . . . . ?
C30 C31 N2 C27 0.6(7) . . . . ?
C30 C31 N2 Pd1 172.2(4) . . . . ?
C7 C8 P1 C15 161.0(3) . . . . ?
Pd1 C8 P1 C15 56.7(3) . . . . ?
C7 C8 P1 C21 -81.2(3) . . . . ?
Pd1 C8 P1 C21 174.42(19) . . . . ?
C7 C8 P1 C9 38.7(3) . . . . ?
Pd1 C8 P1 C9 -65.6(2) . . . . ?
C16 C15 P1 C8 -132.1(4) . . . . ?
C20 C15 P1 C8 51.9(4) . . . . ?
C16 C15 P1 C21 105.0(4) . . . . ?
C20 C15 P1 C21 -71.0(3) . . . . ?
C16 C15 P1 C9 -10.3(5) . . . . ?
C20 C15 P1 C9 173.7(3) . . . . ?
C26 C21 P1 C8 21.0(4) . . . . ?
C22 C21 P1 C8 -161.7(3) . . . . ?
C26 C21 P1 C15 141.8(3) . . . . ?
C22 C21 P1 C15 -40.8(3) . . . . ?
C26 C21 P1 C9 -100.5(3) . . . . ?
C22 C21 P1 C9 76.8(3) . . . . ?
C14 C9 P1 C8 -128.4(3) . . . . ?
C10 C9 P1 C8 50.1(4) . . . . ?
C14 C9 P1 C15 109.4(3) . . . . ?
C10 C9 P1 C15 -72.2(4) . . . . ?
C14 C9 P1 C21 -4.6(4) . . . . ?
C10 C9 P1 C21 173.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C32 H32A O1 0.99 2.21 3.148(7) 157.0 3_667
C27 H27 O1 0.95 2.31 3.236(5) 164.3 3_567
C26 H26 O1 0.95 2.41 3.131(5) 132.0 .
C8 H8 N1 1.00 2.52 3.482(5) 160.4 3_567
C6 H6 Cl1 0.95 2.68 3.409(4) 134.0 .
C2 H2 O1 0.95 2.36 2.921(5) 117.7 .
C32 H32A O1 0.99 2.21 3.148(7) 157.0 3_667
C27 H27 O1 0.95 2.31 3.236(5) 164.3 3_567
C26 H26 O1 0.95 2.41 3.131(5) 132.0 .
C8 H8 N1 1.00 2.52 3.482(5) 160.4 3_567
C6 H6 Cl1 0.95 2.68 3.409(4) 134.0 .
C6 H6 Cl1 0.95 2.68 3.409(4) 134.0 .
C2 H2 O1 0.95 2.36 2.921(5) 117.7 .
C6 H6 Cl1 0.95 2.68 3.409(4) 134.0 .
C8 H8 N1 1.00 2.52 3.482(5) 160.4 3_567
C26 H26 O1 0.95 2.41 3.131(5) 132.0 .
C27 H27 O1 0.95 2.31 3.236(5) 164.3 3_567
C32 H32A O1 0.99 2.21 3.148(7) 157.0 3_667
C2 H2 O1 0.95 2.36 2.921(5) 117.7 .
C6 H6 Cl1 0.95 2.68 3.409(4) 134.0 .
C8 H8 N1 1.00 2.52 3.482(5) 160.4 3_567
C26 H26 O1 0.95 2.41 3.131(5) 132.0 .
C27 H27 O1 0.95 2.31 3.236(5) 164.3 3_567
C32 H32A O1 0.99 2.21 3.148(7) 157.0 3_667

_refine_diff_density_max         2.209
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.112

_shelxl_version_number           2014-3



_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
####################################################################### 
# 
# 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_YF_117_a
_database_code_depnum_ccdc_archive 'CCDC 2340514'
loop_
_audit_author_name
_audit_author_address
'Feng yang'
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H6 N3 O, N O3'
_chemical_formula_sum            'C4 H6 N4 O4'
_chemical_formula_weight         174.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.6869(7)
_cell_length_b                   11.2109(18)
_cell_length_c                   13.967(2)
_cell_angle_alpha                97.482(5)
_cell_angle_beta                 92.225(5)
_cell_angle_gamma                92.406(5)
_cell_volume                     726.28(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4995
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.142
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6878
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            11335
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         27.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3329
_reflns_number_gt                2368
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²+0.2826P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3329
_refine_ls_number_parameters     225
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7043(4) 0.48369(16) 0.71137(13) 0.0353(4) Uani 1 1 d . . . . .
C2 C 0.4030(5) 0.5779(2) 0.80874(15) 0.0478(5) Uani 1 1 d . . . . .
H2 H 0.270897 0.632255 0.833191 0.057 Uiso 1 1 calc R U . . .
C3 C 0.5108(5) 0.4891(2) 0.85261(15) 0.0534(6) Uani 1 1 d . . . . .
H3A H 0.466847 0.470210 0.913405 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8732(4) 0.45363(17) 0.62843(14) 0.0373(4) Uani 1 1 d . . . . .
H4 H 0.853592 0.493964 0.574593 0.045 Uiso 1 1 calc R U . . .
C5 C 0.5276(4) 0.95424(17) 0.25137(13) 0.0368(4) Uani 1 1 d . . . . .
C6 C 0.5341(5) 1.0595(2) 0.12882(16) 0.0525(6) Uani 1 1 d . . . . .
H6 H 0.581282 1.086003 0.070815 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3422(5) 1.10637(19) 0.19004(14) 0.0456(5) Uani 1 1 d . . . . .
H7 H 0.230849 1.171498 0.182407 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6069(4) 0.86284(19) 0.31020(15) 0.0456(5) Uani 1 1 d . . . . .
H8 H 0.750792 0.813735 0.286919 0.055 Uiso 1 1 calc R U . . .
N1 N 0.5250(3) 0.57299(14) 0.72115(11) 0.0385(4) Uani 1 1 d . . . . .
H1 H 0.491036 0.620382 0.678768 0.046 Uiso 1 1 calc R U . . .
N2 N 0.6964(4) 0.43168(16) 0.79177(12) 0.0455(4) Uani 1 1 d . . . . .
H2A H 0.793268 0.371303 0.803431 0.055 Uiso 1 1 calc R U . . .
N3 N 1.0496(3) 0.37072(14) 0.63037(11) 0.0376(4) Uani 1 1 d . . . . .
N4 N 0.6468(4) 0.96564(16) 0.16765(12) 0.0465(4) Uani 1 1 d . . . . .
H4A H 0.775241 0.920600 0.142125 0.056 Uiso 1 1 calc R U . . .
N5 N 0.3411(3) 1.04037(14) 0.26586(11) 0.0368(4) Uani 1 1 d . . . . .
H5 H 0.236447 1.052619 0.315095 0.044 Uiso 1 1 calc R U . . .
N6 N 0.5057(4) 0.84075(15) 0.38970(13) 0.0462(4) Uani 1 1 d . . . . .
N7 N 0.9351(5) 0.2406(2) 0.94388(14) 0.0644(6) Uani 1 1 d . . . . .
N8 N 0.1699(3) 0.78009(14) 0.62076(11) 0.0378(4) Uani 1 1 d . . . . .
O1 O 1.2015(3) 0.35634(14) 0.54684(10) 0.0466(4) Uani 1 1 d . . . . .
H1A H 1.306(6) 0.293(3) 0.554(2) 0.086(10) Uiso 1 1 d . . . . .
O2 O 0.2927(3) 0.91554(14) 0.41844(11) 0.0500(4) Uani 1 1 d . . . . .
H2B H 0.249(6) 0.898(3) 0.479(2) 0.088(9) Uiso 1 1 d . . . . .
O3 O 0.9700(4) 0.23841(16) 0.85614(11) 0.0662(5) Uani 1 1 d . . . . .
O4 O 0.8083(9) 0.3201(3) 0.98627(16) 0.1759(19) Uani 1 1 d . . . . .
O5 O 1.0260(5) 0.1590(2) 0.98455(16) 0.0967(8) Uani 1 1 d . . . . .
O6 O 0.3753(3) 0.72884(14) 0.58262(11) 0.0522(4) Uani 1 1 d . . . . .
O7 O 0.0796(3) 0.87293(12) 0.59047(10) 0.0474(4) Uani 1 1 d . . . . .
O8 O 0.0550(3) 0.74041(15) 0.68902(11) 0.0584(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.332(2) . ?
C1 N1 1.331(2) . ?
C1 C4 1.440(3) . ?
C2 C3 1.341(3) . ?
C2 N1 1.366(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.362(3) . ?
C3 H3A 0.9300 . ?
C4 N3 1.272(2) . ?
C4 H4 0.9300 . ?
C5 N5 1.331(2) . ?
C5 N4 1.334(2) . ?
C5 C8 1.446(3) . ?
C6 C7 1.341(3) . ?
C6 N4 1.361(3) . ?
C6 H6 0.9300 . ?
C7 N5 1.369(2) . ?
C7 H7 0.9300 . ?
C8 N6 1.274(3) . ?
C8 H8 0.9300 . ?
N1 H1 0.8600 . ?
N2 H2A 0.8600 . ?
N3 O1 1.385(2) . ?
N4 H4A 0.8600 . ?
N5 H5 0.8600 . ?
N6 O2 1.369(2) . ?
N7 O4 1.197(3) . ?
N7 O5 1.221(2) . ?
N7 O3 1.240(2) . ?
N8 O8 1.236(2) . ?
N8 O6 1.244(2) . ?
N8 O7 1.257(2) . ?
O1 H1A 0.89(3) . ?
O2 H2B 0.93(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 N1 106.97(16) . . ?
N2 C1 C4 128.33(17) . . ?
N1 C1 C4 124.69(17) . . ?
C3 C2 N1 106.64(18) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.42(18) . . ?
C2 C3 H3A 126.3 . . ?
N2 C3 H3A 126.3 . . ?
N3 C4 C1 118.58(17) . . ?
N3 C4 H4 120.7 . . ?
C1 C4 H4 120.7 . . ?
N5 C5 N4 107.04(16) . . ?
N5 C5 C8 130.60(17) . . ?
N4 C5 C8 122.35(17) . . ?
C7 C6 N4 107.02(19) . . ?
C7 C6 H6 126.5 . . ?
N4 C6 H6 126.5 . . ?
C6 C7 N5 107.11(18) . . ?
C6 C7 H7 126.4 . . ?
N5 C7 H7 126.4 . . ?
N6 C8 C5 128.52(19) . . ?
N6 C8 H8 115.7 . . ?
C5 C8 H8 115.7 . . ?
C1 N1 C2 109.65(16) . . ?
C1 N1 H1 125.2 . . ?
C2 N1 H1 125.2 . . ?
C1 N2 C3 109.32(16) . . ?
C1 N2 H2A 125.3 . . ?
C3 N2 H2A 125.3 . . ?
C4 N3 O1 111.18(15) . . ?
C5 N4 C6 109.58(17) . . ?
C5 N4 H4A 125.2 . . ?
C6 N4 H4A 125.2 . . ?
C5 N5 C7 109.24(16) . . ?
C5 N5 H5 125.4 . . ?
C7 N5 H5 125.4 . . ?
C8 N6 O2 112.25(16) . . ?
O4 N7 O5 121.5(2) . . ?
O4 N7 O3 119.9(2) . . ?
O5 N7 O3 118.6(2) . . ?
O8 N8 O6 120.15(16) . . ?
O8 N8 O7 119.72(16) . . ?
O6 N8 O7 120.13(16) . . ?
N3 O1 H1A 103.6(19) . . ?
N6 O2 H2B 105.3(19) . . ?

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
N1 C2 C3 N2 0.1(3) . . . . ?
N2 C1 C4 N3 -3.3(3) . . . . ?
N1 C1 C4 N3 175.80(18) . . . . ?
N4 C6 C7 N5 0.2(2) . . . . ?
N5 C5 C8 N6 3.0(4) . . . . ?
N4 C5 C8 N6 -178.2(2) . . . . ?
N2 C1 N1 C2 0.2(2) . . . . ?
C4 C1 N1 C2 -179.06(19) . . . . ?
C3 C2 N1 C1 -0.2(3) . . . . ?
N1 C1 N2 C3 -0.1(2) . . . . ?
C4 C1 N2 C3 179.1(2) . . . . ?
C2 C3 N2 C1 0.0(3) . . . . ?
C1 C4 N3 O1 -177.75(16) . . . . ?
N5 C5 N4 C6 -0.2(2) . . . . ?
C8 C5 N4 C6 -179.3(2) . . . . ?
C7 C6 N4 C5 0.0(3) . . . . ?
N4 C5 N5 C7 0.3(2) . . . . ?
C8 C5 N5 C7 179.3(2) . . . . ?
C6 C7 N5 C5 -0.3(2) . . . . ?
C5 C8 N6 O2 0.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O4 0.93 2.55 3.154(3) 122.7 2_667 yes
C3 H3A O4 0.93 2.64 3.156(3) 115.6 . yes
C4 H4 O1 0.93 2.55 3.465(2) 168.0 2_766 yes
C6 H6 O5 0.93 2.60 3.369(3) 140.0 1_564 yes
C7 H7 O8 0.93 2.41 3.004(3) 121.3 2_576 yes
C8 H8 N3 0.93 2.68 3.310(3) 125.6 2_766 yes
C8 H8 O3 0.93 2.45 3.237(3) 142.2 2_766 yes
N1 H1 N8 0.86 2.58 3.334(2) 147.6 . yes
N1 H1 O6 0.86 2.00 2.858(2) 174.9 . yes
N1 H1 O8 0.86 2.49 3.011(2) 119.6 . yes
N2 H2A N7 0.86 2.68 3.399(2) 142.4 . yes
N2 H2A O3 0.86 1.95 2.793(2) 167.5 . yes
N4 H4A N7 0.86 2.51 3.360(3) 168.2 2_766 yes
N4 H4A O3 0.86 2.19 2.960(2) 149.1 2_766 yes
N4 H4A O5 0.86 2.14 2.912(3) 149.2 2_766 yes
N5 H5 O2 0.86 2.26 2.709(2) 112.8 . yes
N5 H5 O7 0.86 2.14 2.970(2) 160.7 2_576 yes
O1 H1A N6 0.89(3) 2.00(3) 2.867(2) 162(3) 2_766 yes
O2 H2B N8 0.93(3) 2.55(3) 3.434(2) 161(3) . yes
O2 H2B O6 0.93(3) 2.60(3) 3.322(2) 135(2) . yes
O2 H2B O7 0.93(3) 1.82(3) 2.728(2) 166(3) . yes

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_220283lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2340516'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2022-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Cl N O P Pd'
_chemical_formula_sum            'C26 H21 Cl N O P Pd'
_chemical_formula_weight         536.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Pd P Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2817(11)
_cell_length_b                   9.8382(8)
_cell_length_c                   17.6371(12)
_cell_angle_alpha                90
_cell_angle_beta                 104.783(7)
_cell_angle_gamma                90
_cell_volume                     2396.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9323
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.0840
_cell_measurement_theta_min      3.4710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.33a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14396
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.752
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  76.00   0.50    3.44    --   57.89-125.00  60.00  116
  2  ω     48.00  92.00   0.50    3.44    --   57.89  15.00-120.00   88
  3  ω     21.00  59.00   0.50    3.44    --   57.89-125.00 -30.00   76
  4  ω   -105.00 -76.00   0.50    3.44    --  -60.97 -15.00  60.00   58
  5  ω    -73.00 -44.00   0.50    3.44    --  -60.97 -15.00  60.00   58
  6  ω    -68.00 -31.00   0.50    3.44    --  -73.68 125.00  60.00   74
  7  ω    -95.00 -44.00   0.50    3.44    --  -73.68 125.00 120.00  102
  8  ω   -115.00 -84.00   0.50    3.44    --  -73.68 -15.00-180.00   62
  9  ω    -83.00 -31.00   0.50    3.44    --  -73.68 125.00-150.00  104
 10  ω   -112.00 -63.00   0.50    3.44    --  -74.02 -15.00 -60.00   98
 11  ω     53.00 118.00   0.50    3.44    --   74.39  15.00-120.00  130
 12  ω     82.00 119.00   0.50    3.44    --   74.39  15.00 -30.00   74
 13  ω    -98.00 -71.00   0.50    3.44    --  -78.57 119.00-121.70   54
 14  ω    -98.00 -73.00   0.50    3.44    --  -78.57 119.00-149.39   50
 15  ω    -71.00 -45.00   0.50    3.44    --  -78.57 115.00-105.66   52
 16  ω    -68.00 -37.00   0.50    3.44    --  -78.57 117.00 153.62   62
 17  ω     43.00  95.00   0.50    3.44    --   78.57-114.00-108.27  104
 18  ω     41.00  98.00   0.50    3.44    --   78.57-120.00 173.82  114
 19  ω     72.00  97.00   0.50    3.44    --   78.57-117.00-154.69   50
 20  ω     72.00  97.00   0.50    3.44    --   78.57-116.00-126.08   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0400618000
_diffrn_orient_matrix_UB_12      0.1339289000
_diffrn_orient_matrix_UB_13      0.0244967000
_diffrn_orient_matrix_UB_21      0.0824419000
_diffrn_orient_matrix_UB_22      0.0789224000
_diffrn_orient_matrix_UB_23      -0.0219891000
_diffrn_orient_matrix_UB_31      -0.0637379000
_diffrn_orient_matrix_UB_32      0.0179945000
_diffrn_orient_matrix_UB_33      -0.0841014000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4110
_reflns_number_total             4538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.42.33a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       0.00040(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.067
_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)+(0.0525P)²+3.1608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.0999
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30)
;
_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
C2 C 0.1147(2) 0.7560(4) 0.30304(19) 0.0338(7) Uani 1 1 d . . . . .
C3 C 0.0385(3) 0.8108(5) 0.3283(2) 0.0446(9) Uani 1 1 d . . . . .
H3 H 0.043537 0.819220 0.382871 0.053 Uiso 1 1 calc R U . . .
C4 C -0.0450(3) 0.8534(5) 0.2744(2) 0.0511(10) Uani 1 1 d . . . . .
H4 H -0.096558 0.892596 0.291968 0.061 Uiso 1 1 calc R U . . .
C5 C -0.0529(3) 0.8386(4) 0.1946(2) 0.0455(9) Uani 1 1 d . . . . .
H5 H -0.110442 0.866175 0.157568 0.055 Uiso 1 1 calc R U . . .
C6 C 0.0229(3) 0.7837(4) 0.1692(2) 0.0405(8) Uani 1 1 d . . . . .
H6 H 0.017461 0.774558 0.114608 0.049 Uiso 1 1 calc R U . . .
C7 C 0.1066(3) 0.7418(4) 0.22295(19) 0.0354(8) Uani 1 1 d . . . . .
H7 H 0.158433 0.703666 0.205294 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3100(2) 0.6199(4) 0.33543(19) 0.0311(7) Uani 1 1 d . . . . .
H9 H 0.281398 0.536954 0.305593 0.037 Uiso 1 1 calc R U . . .
C10 C 0.3603(2) 0.7121(4) 0.28762(19) 0.0344(8) Uani 1 1 d . . . . .
C13 C 0.2773(2) 0.8614(4) 0.42263(19) 0.0343(7) Uani 1 1 d . . . . .
C14 C 0.3502(3) 0.8513(4) 0.4928(2) 0.0402(8) Uani 1 1 d . . . . .
H14 H 0.370373 0.764562 0.514653 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3930(3) 0.9686(5) 0.5304(2) 0.0471(10) Uani 1 1 d . . . . .
H15 H 0.442054 0.962027 0.578116 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3643(3) 1.0935(4) 0.4985(2) 0.0482(10) Uani 1 1 d . . . . .
H16 H 0.394004 1.173144 0.524284 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2925(3) 1.1054(4) 0.4288(2) 0.0423(9) Uani 1 1 d . . . . .
H17 H 0.273152 1.192528 0.407279 0.051 Uiso 1 1 calc R U . . .
C18 C 0.2491(3) 0.9889(4) 0.3909(2) 0.0363(8) Uani 1 1 d . . . . .
H18 H 0.200054 0.996457 0.343247 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5303(2) 0.7693(4) 0.3051(2) 0.0362(8) Uani 1 1 d . . . . .
C20 C 0.6234(3) 0.7130(5) 0.3229(2) 0.0469(9) Uani 1 1 d . . . . .
H20 H 0.634144 0.624745 0.345350 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7000(3) 0.7855(5) 0.3079(3) 0.0540(11) Uani 1 1 d . . . . .
H21 H 0.762553 0.745540 0.318895 0.065 Uiso 1 1 calc R U . . .
C22 C 0.6862(3) 0.9154(5) 0.2769(2) 0.0485(10) Uani 1 1 d . . . . .
H22 H 0.739203 0.964978 0.267628 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5950(3) 0.9723(4) 0.2597(2) 0.0425(9) Uani 1 1 d . . . . .
H23 H 0.585280 1.061196 0.238116 0.051 Uiso 1 1 calc R U . . .
C24 C 0.5173(3) 0.9005(4) 0.2737(2) 0.0366(8) Uani 1 1 d . . . . .
H24 H 0.454865 0.940931 0.261761 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1854(2) 0.6023(4) 0.4442(2) 0.0354(8) Uani 1 1 d . . . . .
C26 C 0.1634(3) 0.4673(4) 0.4244(2) 0.0463(9) Uani 1 1 d . . . . .
H26 H 0.171824 0.431931 0.376445 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1292(3) 0.3843(5) 0.4750(3) 0.0577(12) Uani 1 1 d . . . . .
H27 H 0.113875 0.291933 0.461571 0.069 Uiso 1 1 calc R U . . .
C28 C 0.1172(3) 0.4358(6) 0.5450(3) 0.0604(13) Uani 1 1 d . . . . .
H28 H 0.094422 0.378305 0.579738 0.073 Uiso 1 1 calc R U . . .
C29 C 0.1381(3) 0.5700(5) 0.5645(2) 0.0522(11) Uani 1 1 d . . . . .
H29 H 0.128888 0.604873 0.612294 0.063 Uiso 1 1 calc R U . . .
C30 C 0.1726(3) 0.6547(5) 0.5147(2) 0.0439(9) Uani 1 1 d . . . . .
H30 H 0.187300 0.747127 0.528330 0.053 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39581(7) 0.45278(10) 0.51183(6) 0.0461(2) Uani 1 1 d . . . . .
N1 N 0.4543(2) 0.6961(3) 0.32279(17) 0.0369(7) Uani 1 1 d . . . . .
O1 O 0.32047(19) 0.7831(3) 0.23082(14) 0.0517(8) Uani 1 1 d . . . . .
P1 P 0.22465(6) 0.70857(9) 0.37520(5) 0.0304(2) Uani 1 1 d . . . . .
Pd1 Pd 0.44041(2) 0.58047(3) 0.41374(2) 0.03061(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 C3 1.386(5) . ?
C2 C7 1.395(5) . ?
C2 P1 1.812(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(5) . ?
C7 H7 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.536(5) . ?
C9 P1 1.782(3) . ?
C9 Pd1 2.053(3) . ?
C10 N1 1.336(4) . ?
C10 O1 1.234(4) . ?
C10 Pd1 2.576(4) . ?
C13 C14 1.404(5) . ?
C13 C18 1.390(5) . ?
C13 P1 1.790(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(5) . ?
C19 C24 1.398(5) . ?
C19 N1 1.403(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C25 C30 1.400(5) . ?
C25 P1 1.800(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(6) . ?
C30 H30 0.9500 . ?
Cl1 Pd1 2.3536(10) . ?
Cl1 Pd1 2.3948(9) 3_666 ?
N1 Pd1 2.017(3) . ?

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
C3 C2 C7 119.7(3) . . ?
C3 C2 P1 119.0(3) . . ?
C7 C2 P1 121.2(3) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C10 C9 H9 112.2 . . ?
C10 C9 P1 112.9(3) . . ?
C10 C9 Pd1 90.5(2) . . ?
P1 C9 H9 112.2 . . ?
P1 C9 Pd1 114.96(16) . . ?
Pd1 C9 H9 112.2 . . ?
C9 C10 Pd1 52.84(16) . . ?
N1 C10 C9 103.3(3) . . ?
N1 C10 Pd1 50.79(18) . . ?
O1 C10 C9 126.6(3) . . ?
O1 C10 N1 130.1(3) . . ?
O1 C10 Pd1 175.1(3) . . ?
C14 C13 P1 118.8(3) . . ?
C18 C13 C14 119.5(4) . . ?
C18 C13 P1 121.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(4) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C20 C19 N1 119.4(3) . . ?
C24 C19 C20 118.5(4) . . ?
C24 C19 N1 122.0(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.7 . . ?
C23 C24 C19 120.5(3) . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C30 120.2(4) . . ?
C26 C25 P1 118.3(3) . . ?
C30 C25 P1 121.4(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 120.4 . . ?
C29 C30 C25 119.2(4) . . ?
C29 C30 H30 120.4 . . ?
Pd1 Cl1 Pd1 93.79(4) . 3_666 ?
C10 N1 C19 125.4(3) . . ?
C10 N1 Pd1 98.3(2) . . ?
C19 N1 Pd1 134.8(2) . . ?
C9 P1 C2 114.00(16) . . ?
C9 P1 C13 110.34(16) . . ?
C9 P1 C25 110.14(17) . . ?
C13 P1 C2 107.29(17) . . ?
C13 P1 C25 109.75(17) . . ?
C25 P1 C2 105.13(16) . . ?
C9 Pd1 C10 36.61(12) . . ?
C9 Pd1 Cl1 170.48(10) . 3_666 ?
C9 Pd1 Cl1 103.07(10) . . ?
Cl1 Pd1 C10 139.40(8) . . ?
Cl1 Pd1 C10 134.30(8) 3_666 . ?
Cl1 Pd1 Cl1 86.21(4) . 3_666 ?
N1 Pd1 C9 67.34(13) . . ?
N1 Pd1 C10 30.88(11) . . ?
N1 Pd1 Cl1 103.44(9) . 3_666 ?
N1 Pd1 Cl1 170.24(9) . . ?

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
C2 C3 C4 C5 1.2(7) . . . . ?
C3 C2 C7 C6 0.5(6) . . . . ?
C3 C2 P1 C9 172.4(3) . . . . ?
C3 C2 P1 C13 -65.1(4) . . . . ?
C3 C2 P1 C25 51.7(4) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C4 C5 C6 C7 0.7(6) . . . . ?
C5 C6 C7 C2 -0.4(6) . . . . ?
C7 C2 C3 C4 -0.9(6) . . . . ?
C7 C2 P1 C9 -9.5(4) . . . . ?
C7 C2 P1 C13 113.0(3) . . . . ?
C7 C2 P1 C25 -130.2(3) . . . . ?
C9 C10 N1 C19 -173.8(3) . . . . ?
C9 C10 N1 Pd1 -5.9(3) . . . . ?
C10 C9 P1 C2 72.5(3) . . . . ?
C10 C9 P1 C13 -48.3(3) . . . . ?
C10 C9 P1 C25 -169.6(2) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
C14 C13 P1 C2 165.4(3) . . . . ?
C14 C13 P1 C9 -69.8(3) . . . . ?
C14 C13 P1 C25 51.7(3) . . . . ?
C14 C15 C16 C17 0.2(7) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C16 C17 C18 C13 0.2(6) . . . . ?
C18 C13 C14 C15 0.6(6) . . . . ?
C18 C13 P1 C2 -15.9(3) . . . . ?
C18 C13 P1 C9 108.8(3) . . . . ?
C18 C13 P1 C25 -129.6(3) . . . . ?
C19 C20 C21 C22 1.5(7) . . . . ?
C20 C19 C24 C23 0.7(5) . . . . ?
C20 C19 N1 C10 -156.2(4) . . . . ?
C20 C19 N1 Pd1 40.8(5) . . . . ?
C20 C21 C22 C23 -1.1(7) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C24 C19 C20 C21 -1.3(6) . . . . ?
C24 C19 N1 C10 27.0(5) . . . . ?
C24 C19 N1 Pd1 -136.0(3) . . . . ?
C25 C26 C27 C28 -0.2(7) . . . . ?
C26 C25 C30 C29 0.3(6) . . . . ?
C26 C25 P1 C2 79.5(3) . . . . ?
C26 C25 P1 C9 -43.7(3) . . . . ?
C26 C25 P1 C13 -165.4(3) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C28 C29 C30 C25 0.3(6) . . . . ?
C30 C25 C26 C27 -0.3(6) . . . . ?
C30 C25 P1 C2 -97.4(3) . . . . ?
C30 C25 P1 C9 139.3(3) . . . . ?
C30 C25 P1 C13 17.7(3) . . . . ?
N1 C19 C20 C21 -178.2(4) . . . . ?
N1 C19 C24 C23 177.5(3) . . . . ?
O1 C10 N1 C19 5.8(6) . . . . ?
O1 C10 N1 Pd1 173.7(4) . . . . ?
P1 C2 C3 C4 177.2(4) . . . . ?
P1 C2 C7 C6 -177.6(3) . . . . ?
P1 C9 C10 N1 123.3(3) . . . . ?
P1 C9 C10 O1 -56.4(4) . . . . ?
P1 C9 C10 Pd1 117.5(2) . . . . ?
P1 C13 C14 C15 179.3(3) . . . . ?
P1 C13 C18 C17 -179.1(3) . . . . ?
P1 C25 C26 C27 -177.3(3) . . . . ?
P1 C25 C30 C29 177.2(3) . . . . ?
Pd1 C9 C10 N1 5.7(3) . . . . ?
Pd1 C9 C10 O1 -173.9(4) . . . . ?
Pd1 C9 P1 C2 174.53(17) . . . . ?
Pd1 C9 P1 C13 53.7(2) . . . . ?
Pd1 C9 P1 C25 -67.6(2) . . . . ?
Pd1 C10 N1 C19 -167.9(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 161.8 47.4 ?
2 0.500 0.500 0.000 161.8 47.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.163
_oxdiff_exptl_absorpt_empirical_full_min 0.596
####################################################################### 
# 
# 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_2203106lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2340512'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H32 Cl N2 O4 P Pd'
_chemical_formula_sum            'C34 H32 Cl N2 O4 P Pd'
_chemical_formula_weight         705.43
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.4769(2)
_cell_length_b                   10.10810(10)
_cell_length_c                   17.5375(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.1770(10)
_cell_angle_gamma                90
_cell_volume                     3066.65(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9665
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.4370
_cell_measurement_theta_min      3.3050
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.356
_exptl_absorpt_coefficient_mu    6.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18536
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.086
_diffrn_reflns_theta_min         3.340
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     69.00 103.00   0.50   10.00    --   56.31  15.00 120.00   68
  2  ω     14.00  39.00   0.50   10.00    --   56.31 -95.00-150.00   50
  3  ω     37.00  63.00   0.50   10.00    --   56.31  15.00-120.00   52
  4  ω     79.00 107.00   0.50   10.00    --   56.31  15.00-120.00   56
  5  ω    -43.00 -15.00   0.50   10.00    --  -59.30 125.00-180.00   56
  6  ω    -74.00 -48.00   0.50   10.00    --  -76.01 -15.00  60.00   52
  7  ω   -121.00 -51.00   0.50   10.00    --  -76.01 -15.00 -90.00  140
  8  ω    -92.00 -34.00   0.50   10.00    --  -76.01 111.00-120.00  116
  9  ω   -114.00 -55.00   0.50   10.00    --  -76.01 -15.00 -30.00  118
 10  ω   -120.00 -93.00   0.50   10.00    --  -76.01 -15.00  60.00   54
 11  ω     35.00  76.00   0.50   10.00    --   76.52 -95.00  30.00   82
 12  ω     38.00  79.00   0.50   10.00    --   76.52 -95.00  90.00   82
 13  ω     62.00  89.00   0.50   10.00    --   84.37 -95.00   0.00   54
 14  ω     51.00  91.00   0.50   10.00    --   84.37 -95.00 120.00   80
 15  ω     48.00 134.00   0.50   10.00    --   84.37  15.00 -30.00  172
 16  ω     56.00 135.00   0.50   10.00    --   84.37  15.00-120.00  158
 17  ω     59.00  85.00   0.50   10.00    --   84.37 -95.00-120.00   52
 18  ω     37.00  92.00   0.50   10.00    --   84.37-111.00 -30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0699941000
_diffrn_orient_matrix_UB_12      -0.0528864000
_diffrn_orient_matrix_UB_13      -0.0350485000
_diffrn_orient_matrix_UB_21      0.0456075000
_diffrn_orient_matrix_UB_22      -0.0150057000
_diffrn_orient_matrix_UB_23      0.0814194000
_diffrn_orient_matrix_UB_31      -0.0308866000
_diffrn_orient_matrix_UB_32      -0.1420960000
_diffrn_orient_matrix_UB_33      0.0044811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5271
_reflns_number_total             6031
_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       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6031
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      0.849
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1045
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C18(H18), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C29(H29), C30(H30), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C)
;
_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
C1 C 0.97376(14) 0.3651(3) 0.73382(15) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.99344(15) 0.3678(3) 0.81324(15) 0.0214(5) Uani 1 1 d . . . . .
H2 H 0.959333 0.331066 0.845195 0.026 Uiso 1 1 calc R U . . .
C3 C 1.06299(16) 0.4242(3) 0.84634(16) 0.0240(6) Uani 1 1 d . . . . .
H3 H 1.076035 0.425019 0.900807 0.029 Uiso 1 1 calc R U . . .
C4 C 1.11332(15) 0.4791(3) 0.80103(17) 0.0264(6) Uani 1 1 d . . . . .
H4 H 1.160809 0.516930 0.824002 0.032 Uiso 1 1 calc R U . . .
C5 C 1.09351(16) 0.4781(3) 0.72139(17) 0.0269(6) Uani 1 1 d . . . . .
H5 H 1.127605 0.516046 0.689827 0.032 Uiso 1 1 calc R U . . .
C6 C 1.02455(16) 0.4223(3) 0.68762(16) 0.0241(6) Uani 1 1 d . . . . .
H6 H 1.011475 0.422605 0.633153 0.029 Uiso 1 1 calc R U . . .
C7 C 0.89299(15) 0.2388(3) 0.63469(14) 0.0197(5) Uani 1 1 d . . . . .
C8 C 0.80505(15) 0.2205(3) 0.61821(14) 0.0179(5) Uani 1 1 d . . . . .
H8 H 0.789344 0.125712 0.621357 0.022 Uiso 1 1 calc R U . . .
C9 C 0.63274(16) 0.2299(3) 0.73216(15) 0.0223(5) Uani 1 1 d . . . . .
H9 H 0.656216 0.144951 0.734234 0.027 Uiso 1 1 calc R U . . .
C10 C 0.55546(17) 0.2397(3) 0.74078(16) 0.0265(6) Uani 1 1 d . . . . .
H10 H 0.526586 0.162498 0.748635 0.032 Uiso 1 1 calc R U . . .
C11 C 0.52067(16) 0.3625(3) 0.73788(16) 0.0271(6) Uani 1 1 d . . . . .
H11 H 0.467491 0.371269 0.742875 0.033 Uiso 1 1 calc R U . . .
C12 C 0.56539(16) 0.4730(3) 0.72748(16) 0.0268(6) Uani 1 1 d . . . . .
H12 H 0.543244 0.558938 0.725431 0.032 Uiso 1 1 calc R U . . .
C13 C 0.64175(16) 0.4563(3) 0.72021(15) 0.0226(5) Uani 1 1 d . . . . .
H13 H 0.672211 0.532525 0.714386 0.027 Uiso 1 1 calc R U . . .
C14 C 0.80430(15) 0.4591(3) 0.52780(15) 0.0200(5) Uani 1 1 d . . . . .
C15 C 0.76789(15) 0.5593(3) 0.56548(15) 0.0224(5) Uani 1 1 d . . . . .
H15 H 0.719603 0.542033 0.582436 0.027 Uiso 1 1 calc R U . . .
C16 C 0.80130(16) 0.6810(3) 0.57786(16) 0.0207(6) Uani 1 1 d . . . . .
H16 H 0.776155 0.747664 0.603310 0.025 Uiso 1 1 calc R U . . .
C17 C 0.87252(16) 0.7079(3) 0.55319(15) 0.0194(5) Uani 1 1 d . . . . .
C18 C 0.90865(15) 0.6112(3) 0.51405(15) 0.0222(5) Uani 1 1 d . . . . .
H18 H 0.956185 0.629763 0.495863 0.027 Uiso 1 1 calc R U . . .
C19 C 0.87433(15) 0.4872(3) 0.50194(15) 0.0218(5) Uani 1 1 d . . . . .
H19 H 0.898973 0.420963 0.475696 0.026 Uiso 1 1 calc R U . . .
C20 C 0.97929(17) 0.8573(3) 0.56050(17) 0.0264(6) Uani 1 1 d . . . . .
H20A H 0.985773 0.845485 0.506323 0.040 Uiso 1 1 calc R U . . .
H20B H 1.013466 0.796052 0.592522 0.040 Uiso 1 1 calc R U . . .
H20C H 0.992432 0.948493 0.576252 0.040 Uiso 1 1 calc R U . . .
C21 C 0.79510(15) 0.2037(3) 0.44861(15) 0.0198(5) Uani 1 1 d . . . . .
C22 C 0.78505(15) 0.2582(3) 0.37417(15) 0.0217(5) Uani 1 1 d . . . . .
H22 H 0.766268 0.346128 0.366496 0.026 Uiso 1 1 calc R U . . .
C23 C 0.80211(17) 0.1857(3) 0.31203(17) 0.0236(6) Uani 1 1 d . . . . .
H23 H 0.795663 0.224009 0.262047 0.028 Uiso 1 1 calc R U . . .
C24 C 0.82899(14) 0.0554(3) 0.32293(15) 0.0222(6) Uani 1 1 d . . . . .
C25 C 0.83842(15) 0.0003(3) 0.39616(16) 0.0232(6) Uani 1 1 d . . . . .
H25 H 0.856295 -0.088187 0.403644 0.028 Uiso 1 1 calc R U . . .
C26 C 0.82176(15) 0.0743(3) 0.45852(16) 0.0227(6) Uani 1 1 d . . . . .
H26 H 0.828651 0.036025 0.508512 0.027 Uiso 1 1 calc R U . . .
C27 C 0.87993(18) -0.1357(3) 0.26888(18) 0.0305(6) Uani 1 1 d . . . . .
H27A H 0.892323 -0.168249 0.219436 0.046 Uiso 1 1 calc R U . . .
H27B H 0.844252 -0.197338 0.288763 0.046 Uiso 1 1 calc R U . . .
H27C H 0.927495 -0.128853 0.305709 0.046 Uiso 1 1 calc R U . . .
C28 C 0.66419(15) 0.2982(3) 0.51561(15) 0.0191(5) Uani 1 1 d . . . . .
C29 C 0.62156(15) 0.3893(3) 0.46617(15) 0.0208(5) Uani 1 1 d . . . . .
H29 H 0.647692 0.453833 0.440079 0.025 Uiso 1 1 calc R U . . .
C30 C 0.54184(16) 0.3854(3) 0.45537(15) 0.0225(5) Uani 1 1 d . . . . .
H30 H 0.513217 0.446858 0.421576 0.027 Uiso 1 1 calc R U . . .
C31 C 0.50298(16) 0.2910(3) 0.49416(15) 0.0209(5) Uani 1 1 d . . . . .
C32 C 0.54460(16) 0.1983(3) 0.54146(16) 0.0218(6) Uani 1 1 d . . . . .
H32 H 0.518401 0.132409 0.566490 0.026 Uiso 1 1 calc R U . . .
C33 C 0.62514(16) 0.2024(3) 0.55198(15) 0.0203(5) Uani 1 1 d . . . . .
H33 H 0.653709 0.138934 0.584378 0.024 Uiso 1 1 calc R U . . .
C34 C 0.38356(18) 0.2066(3) 0.52349(19) 0.0332(7) Uani 1 1 d . . . . .
H34A H 0.391686 0.116629 0.505446 0.050 Uiso 1 1 calc R U . . .
H34B H 0.328247 0.227447 0.514659 0.050 Uiso 1 1 calc R U . . .
H34C H 0.402741 0.212829 0.578663 0.050 Uiso 1 1 calc R U . . .
Cl1 Cl 0.80840(4) 0.42771(6) 0.84032(3) 0.02137(14) Uani 1 1 d . . . . .
N1 N 0.90320(13) 0.3081(2) 0.70024(13) 0.0203(5) Uani 1 1 d . . . . .
N2 N 0.67554(14) 0.3362(2) 0.72098(13) 0.0202(5) Uani 1 1 d . . . . .
O1 O 0.94130(11) 0.1980(2) 0.59547(12) 0.0272(4) Uani 1 1 d . . . . .
O2 O 0.90069(11) 0.83093(18) 0.56983(12) 0.0229(4) Uani 1 1 d . . . . .
O3 O 0.84444(11) -0.0081(2) 0.25824(11) 0.0279(4) Uani 1 1 d . . . . .
O4 O 0.42453(11) 0.2986(2) 0.48210(12) 0.0269(4) Uani 1 1 d . . . . .
P1 P 0.76771(4) 0.29393(7) 0.52885(4) 0.01760(15) Uani 1 1 d . . . . .
Pd1 Pd 0.79262(2) 0.32564(2) 0.71775(2) 0.01700(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.387(4) . ?
C1 C6 1.408(4) . ?
C1 N1 1.411(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.534(3) . ?
C7 N1 1.337(3) . ?
C7 O1 1.233(3) . ?
C7 Pd1 2.588(3) . ?
C8 H8 1.0000 . ?
C8 P1 1.773(3) . ?
C8 Pd1 2.082(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(4) . ?
C9 N2 1.340(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(4) . ?
C13 H13 0.9500 . ?
C13 N2 1.349(4) . ?
C14 C15 1.410(4) . ?
C14 C19 1.394(4) . ?
C14 P1 1.789(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.401(4) . ?
C17 C18 1.396(4) . ?
C17 O2 1.354(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 O2 1.431(3) . ?
C21 C22 1.405(4) . ?
C21 C26 1.391(4) . ?
C21 P1 1.798(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(4) . ?
C24 C25 1.388(4) . ?
C24 O3 1.364(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 O3 1.432(4) . ?
C28 C29 1.404(4) . ?
C28 C33 1.391(4) . ?
C28 P1 1.792(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.380(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(4) . ?
C31 C32 1.387(4) . ?
C31 O4 1.359(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.394(4) . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 O4 1.433(4) . ?
Cl1 Pd1 2.3649(6) . ?
N1 Pd1 2.007(2) . ?
N2 Pd1 2.058(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
C2 C1 C6 118.9(2) . . ?
C2 C1 N1 120.3(2) . . ?
C6 C1 N1 120.8(2) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.1(2) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 Pd1 53.55(12) . . ?
N1 C7 C8 103.5(2) . . ?
N1 C7 Pd1 49.92(13) . . ?
O1 C7 C8 127.0(2) . . ?
O1 C7 N1 129.5(2) . . ?
O1 C7 Pd1 179.4(2) . . ?
C7 C8 H8 112.4 . . ?
C7 C8 P1 110.44(18) . . ?
C7 C8 Pd1 90.09(15) . . ?
P1 C8 H8 112.4 . . ?
P1 C8 Pd1 117.27(14) . . ?
Pd1 C8 H8 112.4 . . ?
C10 C9 H9 118.9 . . ?
N2 C9 H9 118.9 . . ?
N2 C9 C10 122.2(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.3(3) . . ?
C12 C11 H11 120.8 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 118.6 . . ?
N2 C13 C12 122.7(3) . . ?
N2 C13 H13 118.6 . . ?
C15 C14 P1 118.7(2) . . ?
C19 C14 C15 118.8(2) . . ?
C19 C14 P1 121.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.0(3) . . ?
O2 C17 C16 115.1(2) . . ?
O2 C17 C18 125.0(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18 120.3 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.9(2) . . ?
C18 C19 H19 119.6 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
C22 C21 P1 121.1(2) . . ?
C26 C21 C22 118.7(2) . . ?
C26 C21 P1 120.1(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
O3 C24 C23 115.5(2) . . ?
O3 C24 C25 124.7(3) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
C29 C28 P1 122.2(2) . . ?
C33 C28 C29 119.2(2) . . ?
C33 C28 P1 118.4(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(2) . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.1(3) . . ?
O4 C31 C30 115.7(2) . . ?
O4 C31 C32 124.2(3) . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 C32 120.8(2) . . ?
C28 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
C1 N1 Pd1 134.70(18) . . ?
C7 N1 C1 125.1(2) . . ?
C7 N1 Pd1 99.44(17) . . ?
C9 N2 C13 118.1(2) . . ?
C9 N2 Pd1 122.70(19) . . ?
C13 N2 Pd1 118.82(18) . . ?
C17 O2 C20 118.2(2) . . ?
C24 O3 C27 116.7(2) . . ?
C31 O4 C34 116.7(2) . . ?
C8 P1 C14 108.24(12) . . ?
C8 P1 C21 111.94(13) . . ?
C8 P1 C28 111.27(13) . . ?
C14 P1 C21 109.28(13) . . ?
C14 P1 C28 109.38(12) . . ?
C28 P1 C21 106.69(12) . . ?
C8 Pd1 C7 36.36(9) . . ?
C8 Pd1 Cl1 166.54(7) . . ?
Cl1 Pd1 C7 131.22(6) . . ?
N1 Pd1 C7 30.64(9) . . ?
N1 Pd1 C8 66.99(10) . . ?
N1 Pd1 Cl1 100.79(7) . . ?
N1 Pd1 N2 172.55(9) . . ?
N2 Pd1 C7 142.14(8) . . ?
N2 Pd1 C8 105.81(10) . . ?
N2 Pd1 Cl1 86.56(6) . . ?

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
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C2 C1 N1 C7 -143.5(3) . . . . ?
C2 C1 N1 Pd1 48.9(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
C6 C1 N1 C7 37.8(4) . . . . ?
C6 C1 N1 Pd1 -129.8(3) . . . . ?
C7 C8 P1 C14 -50.2(2) . . . . ?
C7 C8 P1 C21 70.3(2) . . . . ?
C7 C8 P1 C28 -170.41(18) . . . . ?
C8 C7 N1 C1 -171.1(2) . . . . ?
C8 C7 N1 Pd1 0.0(2) . . . . ?
C9 C10 C11 C12 -1.0(4) . . . . ?
C10 C9 N2 C13 1.7(4) . . . . ?
C10 C9 N2 Pd1 174.4(2) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 N2 1.5(4) . . . . ?
C12 C13 N2 C9 -2.5(4) . . . . ?
C12 C13 N2 Pd1 -175.4(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C15 C14 C19 C18 1.1(4) . . . . ?
C15 C14 P1 C8 -81.1(2) . . . . ?
C15 C14 P1 C21 156.8(2) . . . . ?
C15 C14 P1 C28 40.3(2) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C15 C16 C17 O2 -178.9(2) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C16 C17 O2 C20 167.8(2) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C18 C17 O2 C20 -12.7(4) . . . . ?
C19 C14 C15 C16 -1.3(4) . . . . ?
C19 C14 P1 C8 88.5(2) . . . . ?
C19 C14 P1 C21 -33.7(3) . . . . ?
C19 C14 P1 C28 -150.1(2) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C21 C26 C25 0.2(4) . . . . ?
C22 C21 P1 C8 -167.2(2) . . . . ?
C22 C21 P1 C14 -47.3(3) . . . . ?
C22 C21 P1 C28 70.9(2) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C22 C23 C24 O3 -179.9(2) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C23 C24 O3 C27 173.3(2) . . . . ?
C24 C25 C26 C21 0.4(4) . . . . ?
C25 C24 O3 C27 -6.4(4) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
C26 C21 P1 C8 17.3(3) . . . . ?
C26 C21 P1 C14 137.2(2) . . . . ?
C26 C21 P1 C28 -104.6(2) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C29 C28 C33 C32 -1.7(4) . . . . ?
C29 C28 P1 C8 156.6(2) . . . . ?
C29 C28 P1 C14 37.1(3) . . . . ?
C29 C28 P1 C21 -81.0(2) . . . . ?
C29 C30 C31 C32 -2.3(4) . . . . ?
C29 C30 C31 O4 177.5(2) . . . . ?
C30 C31 C32 C33 2.0(4) . . . . ?
C30 C31 O4 C34 -177.6(3) . . . . ?
C31 C32 C33 C28 0.0(4) . . . . ?
C32 C31 O4 C34 2.1(4) . . . . ?
C33 C28 C29 C30 1.5(4) . . . . ?
C33 C28 P1 C8 -27.5(3) . . . . ?
C33 C28 P1 C14 -147.1(2) . . . . ?
C33 C28 P1 C21 94.9(2) . . . . ?
N1 C1 C2 C3 -179.9(2) . . . . ?
N1 C1 C6 C5 179.8(3) . . . . ?
N1 C7 C8 P1 119.3(2) . . . . ?
N1 C7 C8 Pd1 0.0(2) . . . . ?
N2 C9 C10 C11 0.0(4) . . . . ?
O1 C7 C8 P1 -60.6(3) . . . . ?
O1 C7 C8 Pd1 -179.9(3) . . . . ?
O1 C7 N1 C1 8.8(5) . . . . ?
O1 C7 N1 Pd1 179.9(3) . . . . ?
O2 C17 C18 C19 178.7(2) . . . . ?
O3 C24 C25 C26 179.3(2) . . . . ?
O4 C31 C32 C33 -177.7(2) . . . . ?
P1 C14 C15 C16 168.5(2) . . . . ?
P1 C14 C19 C18 -168.5(2) . . . . ?
P1 C21 C22 C23 -176.3(2) . . . . ?
P1 C21 C26 C25 175.8(2) . . . . ?
P1 C28 C29 C30 177.3(2) . . . . ?
P1 C28 C33 C32 -177.7(2) . . . . ?
Pd1 C7 C8 P1 119.31(18) . . . . ?
Pd1 C7 N1 C1 -171.1(3) . . . . ?
Pd1 C8 P1 C14 50.99(17) . . . . ?
Pd1 C8 P1 C21 171.49(13) . . . . ?
Pd1 C8 P1 C28 -69.22(17) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.375
_oxdiff_exptl_absorpt_empirical_full_min 0.791
####################################################################### 
# 
# 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_220443lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2340513'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_audit_creation_date             2022-04-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H39 Cl N O P Pd'
_chemical_formula_sum            'C26 H39 Cl N O P Pd'
_chemical_formula_weight         554.40
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.87687(19)
_cell_length_b                   19.9674(4)
_cell_length_c                   14.8230(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.5669(19)
_cell_angle_gamma                90
_cell_volume                     2841.74(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13593
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.9410
_cell_measurement_theta_min      3.0730
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    6.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
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    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20020
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.061
_diffrn_reflns_theta_max         67.061
_diffrn_reflns_theta_min         3.783
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -37.00   0.50    0.16    --  -59.30 -15.00-150.00  144
  2  ω   -113.00 -55.00   0.50    0.16    --  -71.94 -15.00-180.00  116
  3  ω   -126.00 -45.00   0.50    0.16    --  -76.01 -15.00 -60.00  162
  4  ω    -81.00 -28.00   0.50    0.16    --  -76.01 111.00  60.00  106
  5  ω     29.00  57.00   0.50    0.16    --   76.52-111.00 -60.00   56
  6  ω     19.00  50.00   0.50    0.16    --   56.10 -95.00-180.00   62
  7  ω     37.00  62.00   0.50    0.16    --   84.37-111.00-120.00   50
  8  ω     48.00  83.00   0.50    0.16    --   76.52 -95.00 -90.00   70
  9  ω     43.00  68.00   0.50    0.16    --   84.37-111.00 -60.00   50
 10  ω     13.00  38.00   0.50    0.16    --   56.10 -95.00 -60.00   50
 11  ω     47.00  91.00   0.50    0.16    --   84.37 -95.00 -60.00   88
 12  ω     49.00  89.00   0.50    0.16    --   84.37 -95.00-180.00   80
 13  ω     37.00  80.00   0.50    0.16    --   76.52 -95.00   0.00   86
 14  ω     43.00  68.00   0.50    0.16    --   84.37 -90.00 -57.00   50
 15  ω     40.00  68.00   0.50    0.16    --   84.37-111.00  30.00   56
 16  ω     48.00  84.00   0.50    0.16    --   84.37 -95.00  30.00   72
 17  ω     34.00  59.00   0.50    0.16    --   76.52 -95.00  90.00   50
 18  ω     48.00  80.00   0.50    0.16    --   76.52 -95.00 120.00   64
 19  ω     37.00 101.00   0.50    0.16    --   56.10  15.00 120.00  128
 20  ω     49.00 132.00   0.50    0.16    --   84.37  15.00 -90.00  166
 21  ω     51.00  86.00   0.50    0.16    --   84.37  15.00-180.00   70
 22  ω     92.00 134.00   0.50    0.16    --   84.37  15.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0449166000
_diffrn_orient_matrix_UB_12      -0.0700912000
_diffrn_orient_matrix_UB_13      -0.0249277000
_diffrn_orient_matrix_UB_21      -0.1196102000
_diffrn_orient_matrix_UB_22      -0.0003682000
_diffrn_orient_matrix_UB_23      -0.0879849000
_diffrn_orient_matrix_UB_31      0.0970548000
_diffrn_orient_matrix_UB_32      0.0322541000
_diffrn_orient_matrix_UB_33      -0.0553972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4619
_reflns_number_total             5079
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.079
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       0.00076(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1950
_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 Ternary CH refined with riding coordinates:
 C1(H1), C8(H8), C12(H12), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C13(H13A,
 H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
 C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C28(H28), C29(H29), C30(H30)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.3394(4) 0.5776(2) 0.7253(3) 0.0257(9) Uani 1 1 d . . . . .
H1 H 0.242596 0.560710 0.700005 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3292(5) 0.6243(2) 0.8058(3) 0.0357(11) Uani 1 1 d . . . . .
H2A H 0.272935 0.664194 0.781574 0.043 Uiso 1 1 calc R U . . .
H2B H 0.423410 0.639462 0.838447 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2607(6) 0.5861(3) 0.8736(3) 0.0389(11) Uani 1 1 d . . . . .
H3A H 0.255174 0.615561 0.926370 0.047 Uiso 1 1 calc R U . . .
H3B H 0.164722 0.573057 0.841590 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3454(6) 0.5236(3) 0.9096(3) 0.0397(11) Uani 1 1 d . . . . .
H4A H 0.439349 0.537034 0.944997 0.048 Uiso 1 1 calc R U . . .
H4B H 0.299429 0.499022 0.952190 0.048 Uiso 1 1 calc R U . . .
C5 C 0.3586(6) 0.4786(3) 0.8315(4) 0.0444(13) Uani 1 1 d . . . . .
H5A H 0.265085 0.462457 0.798952 0.053 Uiso 1 1 calc R U . . .
H5B H 0.415715 0.439110 0.856687 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4264(5) 0.5151(2) 0.7621(3) 0.0336(10) Uani 1 1 d . . . . .
H6A H 0.430761 0.484933 0.709899 0.040 Uiso 1 1 calc R U . . .
H6B H 0.522525 0.528553 0.793052 0.040 Uiso 1 1 calc R U . . .
C8 C 0.3542(4) 0.5588(3) 0.5345(3) 0.0269(9) Uani 1 1 d . . . . .
H8 H 0.406763 0.516306 0.553102 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3749(5) 0.5839(2) 0.4396(3) 0.0279(9) Uani 1 1 d . . . . .
C12 C 0.2878(4) 0.6951(2) 0.6038(3) 0.0275(9) Uani 1 1 d . . . . .
H12 H 0.316352 0.723157 0.661005 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1308(5) 0.6850(2) 0.5885(3) 0.0354(10) Uani 1 1 d . . . . .
H13A H 0.095208 0.660264 0.529894 0.042 Uiso 1 1 calc R U . . .
H13B H 0.110974 0.658017 0.639981 0.042 Uiso 1 1 calc R U . . .
C14 C 0.0571(5) 0.7525(3) 0.5841(4) 0.0423(12) Uani 1 1 d . . . . .
H14A H -0.044702 0.745124 0.572289 0.051 Uiso 1 1 calc R U . . .
H14B H 0.087443 0.775518 0.644634 0.051 Uiso 1 1 calc R U . . .
C15 C 0.0883(6) 0.7963(3) 0.5088(4) 0.0465(13) Uani 1 1 d . . . . .
H15A H 0.043714 0.840513 0.510499 0.056 Uiso 1 1 calc R U . . .
H15B H 0.047775 0.775708 0.447616 0.056 Uiso 1 1 calc R U . . .
C16 C 0.2427(6) 0.8059(3) 0.5191(4) 0.0478(13) Uani 1 1 d . . . . .
H16A H 0.281318 0.831904 0.576281 0.057 Uiso 1 1 calc R U . . .
H16B H 0.258624 0.831875 0.465668 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3198(6) 0.7372(2) 0.5244(3) 0.0369(11) Uani 1 1 d . . . . .
H17A H 0.288615 0.712978 0.464834 0.044 Uiso 1 1 calc R U . . .
H17B H 0.421446 0.744707 0.535445 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5753(5) 0.6425(2) 0.6507(3) 0.0293(9) Uani 1 1 d . . . . .
H18 H 0.584463 0.671561 0.597500 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6196(5) 0.6862(3) 0.7384(3) 0.0366(11) Uani 1 1 d . . . . .
H19A H 0.557589 0.725626 0.733201 0.044 Uiso 1 1 calc R U . . .
H19B H 0.610972 0.660064 0.793576 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7706(5) 0.7094(3) 0.7501(4) 0.0455(13) Uani 1 1 d . . . . .
H20A H 0.776706 0.739331 0.697963 0.055 Uiso 1 1 calc R U . . .
H20B H 0.799582 0.735233 0.808407 0.055 Uiso 1 1 calc R U . . .
C21 C 0.8688(5) 0.6506(3) 0.7525(4) 0.0433(12) Uani 1 1 d . . . . .
H21A H 0.964648 0.667439 0.757706 0.052 Uiso 1 1 calc R U . . .
H21B H 0.869044 0.622618 0.807654 0.052 Uiso 1 1 calc R U . . .
C22 C 0.8245(5) 0.6087(3) 0.6656(4) 0.0445(12) Uani 1 1 d . . . . .
H22A H 0.887375 0.569620 0.669863 0.053 Uiso 1 1 calc R U . . .
H22B H 0.833092 0.635649 0.611170 0.053 Uiso 1 1 calc R U . . .
C23 C 0.6741(5) 0.5841(3) 0.6516(4) 0.0402(11) Uani 1 1 d . . . . .
H23A H 0.646803 0.559444 0.592094 0.048 Uiso 1 1 calc R U . . .
H23B H 0.667510 0.552856 0.702234 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2125(5) 0.5900(2) 0.2870(3) 0.0325(10) Uani 1 1 d . . . . .
C26 C 0.0805(6) 0.5705(4) 0.2372(4) 0.0609(18) Uani 1 1 d . . . . .
H26 H 0.015474 0.554028 0.269887 0.073 Uiso 1 1 calc R U . . .
C27 C 0.0419(6) 0.5745(4) 0.1417(4) 0.0611(17) Uani 1 1 d . . . . .
H27 H -0.047862 0.559970 0.109243 0.073 Uiso 1 1 calc R U . . .
C28 C 0.1339(6) 0.5996(3) 0.0941(4) 0.0528(15) Uani 1 1 d . . . . .
H28 H 0.107193 0.604195 0.028491 0.063 Uiso 1 1 calc R U . . .
C29 C 0.2656(6) 0.6182(3) 0.1420(4) 0.0482(13) Uani 1 1 d . . . . .
H29 H 0.329585 0.635199 0.108804 0.058 Uiso 1 1 calc R U . . .
C30 C 0.3061(6) 0.6125(3) 0.2370(4) 0.0428(12) Uani 1 1 d . . . . .
H30 H 0.398349 0.624077 0.268469 0.051 Uiso 1 1 calc R U . . .
Cl1 Cl 0.09064(11) 0.47968(6) 0.59867(7) 0.0336(3) Uani 1 1 d . . . . .
N1 N 0.2469(4) 0.5830(2) 0.3850(2) 0.0303(8) Uani 1 1 d . . . . .
O1 O 0.4891(3) 0.59470(18) 0.4230(2) 0.0366(7) Uani 1 1 d . . . . .
P1 P 0.38972(11) 0.61803(5) 0.62762(7) 0.0249(3) Uani 1 1 d . . . . .
Pd1 Pd 0.15080(3) 0.53947(2) 0.47726(2) 0.02801(17) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.0000 . ?
C1 C2 1.536(6) . ?
C1 C6 1.539(6) . ?
C1 P1 1.826(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.538(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.496(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.536(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.551(6) . ?
C8 P1 1.788(5) . ?
C8 Pd1 2.026(4) . ?
C9 N1 1.331(6) . ?
C9 O1 1.229(5) . ?
C9 Pd1 2.565(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.526(6) . ?
C12 C17 1.539(6) . ?
C12 P1 1.828(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.526(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.508(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.563(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C19 1.542(6) . ?
C18 C23 1.519(7) . ?
C18 P1 1.850(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.532(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.517(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.513(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.531(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.395(8) . ?
C25 C30 1.388(7) . ?
C25 N1 1.419(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(7) . ?
C30 H30 0.9500 . ?
Cl1 Pd1 2.3491(11) . ?
Cl1 Pd1 2.4167(11) 3_566 ?
N1 Pd1 2.034(4) . ?

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
C2 C1 H1 105.4 . . ?
C2 C1 C6 110.5(4) . . ?
C2 C1 P1 115.3(3) . . ?
C6 C1 H1 105.4 . . ?
C6 C1 P1 114.0(3) . . ?
P1 C1 H1 105.4 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
C1 C2 C3 109.0(4) . . ?
H2A C2 H2B 108.3 . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C2 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 C2 110.1(4) . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.2(4) . . ?
C5 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 C6 111.3(4) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
C1 C6 H6A 109.9 . . ?
C1 C6 H6B 109.9 . . ?
C5 C6 C1 109.1(4) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C9 C8 H8 110.7 . . ?
C9 C8 P1 116.3(3) . . ?
C9 C8 Pd1 90.6(3) . . ?
P1 C8 H8 110.7 . . ?
P1 C8 Pd1 116.5(2) . . ?
Pd1 C8 H8 110.7 . . ?
C8 C9 Pd1 52.2(2) . . ?
N1 C9 C8 103.8(3) . . ?
N1 C9 Pd1 51.9(2) . . ?
O1 C9 C8 124.2(4) . . ?
O1 C9 N1 131.7(4) . . ?
O1 C9 Pd1 169.8(3) . . ?
C13 C12 H12 105.9 . . ?
C13 C12 C17 110.0(4) . . ?
C13 C12 P1 114.3(3) . . ?
C17 C12 H12 105.9 . . ?
C17 C12 P1 113.9(3) . . ?
P1 C12 H12 105.9 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C14 C13 C12 110.3(4) . . ?
C14 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
C13 C14 H14A 109.3 . . ?
C13 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 C13 111.5(4) . . ?
C15 C14 H14A 109.3 . . ?
C15 C14 H14B 109.3 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C14 C15 C16 112.1(4) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C15 C16 C17 111.2(4) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C12 C17 C16 109.4(4) . . ?
C12 C17 H17A 109.8 . . ?
C12 C17 H17B 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C19 C18 H18 106.0 . . ?
C19 C18 P1 112.2(3) . . ?
C23 C18 H18 106.0 . . ?
C23 C18 C19 111.9(4) . . ?
C23 C18 P1 113.9(3) . . ?
P1 C18 H18 106.0 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C20 C19 C18 110.0(4) . . ?
C20 C19 H19A 109.7 . . ?
C20 C19 H19B 109.7 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C19 111.7(4) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C20 110.6(4) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C21 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C21 C22 C23 111.8(4) . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 H22A 109.3 . . ?
C23 C22 H22B 109.3 . . ?
C18 C23 C22 110.8(4) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C26 C25 N1 119.0(4) . . ?
C30 C25 C26 117.6(4) . . ?
C30 C25 N1 123.3(4) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.8(5) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.5(5) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(5) . . ?
C30 C29 H29 119.4 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.3(5) . . ?
C29 C30 H30 119.9 . . ?
Pd1 Cl1 Pd1 97.06(4) . 3_566 ?
C9 N1 C25 125.9(4) . . ?
C9 N1 Pd1 97.1(3) . . ?
C25 N1 Pd1 133.8(3) . . ?
C1 P1 C12 106.58(19) . . ?
C1 P1 C18 114.4(2) . . ?
C8 P1 C1 106.2(2) . . ?
C8 P1 C12 114.1(2) . . ?
C8 P1 C18 108.89(19) . . ?
C12 P1 C18 106.9(2) . . ?
C8 Pd1 C9 37.21(15) . . ?
C8 Pd1 Cl1 100.38(13) . . ?
C8 Pd1 Cl1 176.67(13) . 3_566 ?
C8 Pd1 N1 68.07(16) . . ?
Cl1 Pd1 C9 136.78(10) . . ?
Cl1 Pd1 C9 139.56(10) 3_566 . ?
Cl1 Pd1 Cl1 82.94(4) . 3_566 ?
N1 Pd1 C9 31.01(14) . . ?
N1 Pd1 Cl1 108.66(11) . 3_566 ?
N1 Pd1 Cl1 166.95(11) . . ?

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
C1 C2 C3 C4 58.3(5) . . . . ?
C2 C1 C6 C5 58.4(5) . . . . ?
C2 C1 P1 C8 -166.6(3) . . . . ?
C2 C1 P1 C12 -44.6(4) . . . . ?
C2 C1 P1 C18 73.3(4) . . . . ?
C2 C3 C4 C5 -58.0(6) . . . . ?
C3 C4 C5 C6 57.7(6) . . . . ?
C4 C5 C6 C1 -57.4(6) . . . . ?
C6 C1 C2 C3 -59.4(5) . . . . ?
C6 C1 P1 C8 64.1(4) . . . . ?
C6 C1 P1 C12 -173.9(3) . . . . ?
C6 C1 P1 C18 -56.0(4) . . . . ?
C8 C9 N1 C25 -167.9(4) . . . . ?
C8 C9 N1 Pd1 -5.8(3) . . . . ?
C9 C8 P1 C1 174.3(3) . . . . ?
C9 C8 P1 C12 57.2(4) . . . . ?
C9 C8 P1 C18 -62.1(4) . . . . ?
C12 C13 C14 C15 57.3(6) . . . . ?
C13 C12 C17 C16 57.9(5) . . . . ?
C13 C12 P1 C1 -53.9(4) . . . . ?
C13 C12 P1 C8 62.9(4) . . . . ?
C13 C12 P1 C18 -176.6(3) . . . . ?
C13 C14 C15 C16 -55.4(6) . . . . ?
C14 C15 C16 C17 54.6(6) . . . . ?
C15 C16 C17 C12 -55.6(6) . . . . ?
C17 C12 C13 C14 -59.1(5) . . . . ?
C17 C12 P1 C1 178.4(3) . . . . ?
C17 C12 P1 C8 -64.7(4) . . . . ?
C17 C12 P1 C18 55.7(4) . . . . ?
C18 C19 C20 C21 -55.9(6) . . . . ?
C19 C18 C23 C22 -54.6(6) . . . . ?
C19 C18 P1 C1 -53.8(4) . . . . ?
C19 C18 P1 C8 -172.4(3) . . . . ?
C19 C18 P1 C12 64.0(4) . . . . ?
C19 C20 C21 C22 57.1(6) . . . . ?
C20 C21 C22 C23 -56.5(6) . . . . ?
C21 C22 C23 C18 55.4(6) . . . . ?
C23 C18 C19 C20 54.8(6) . . . . ?
C23 C18 P1 C1 74.7(4) . . . . ?
C23 C18 P1 C8 -43.9(4) . . . . ?
C23 C18 P1 C12 -167.6(3) . . . . ?
C25 C26 C27 C28 -1.4(12) . . . . ?
C26 C25 C30 C29 3.2(8) . . . . ?
C26 C25 N1 C9 163.0(5) . . . . ?
C26 C25 N1 Pd1 8.0(7) . . . . ?
C26 C27 C28 C29 2.4(11) . . . . ?
C27 C28 C29 C30 -0.6(10) . . . . ?
C28 C29 C30 C25 -2.3(9) . . . . ?
C30 C25 C26 C27 -1.3(10) . . . . ?
C30 C25 N1 C9 -13.9(7) . . . . ?
C30 C25 N1 Pd1 -168.9(4) . . . . ?
N1 C25 C26 C27 -178.4(6) . . . . ?
N1 C25 C30 C29 -179.9(5) . . . . ?
O1 C9 N1 C25 5.4(8) . . . . ?
O1 C9 N1 Pd1 167.5(5) . . . . ?
P1 C1 C2 C3 169.7(3) . . . . ?
P1 C1 C6 C5 -170.0(3) . . . . ?
P1 C8 C9 N1 -114.3(3) . . . . ?
P1 C8 C9 O1 71.7(5) . . . . ?
P1 C8 C9 Pd1 -120.1(3) . . . . ?
P1 C12 C13 C14 171.3(3) . . . . ?
P1 C12 C17 C16 -172.3(4) . . . . ?
P1 C18 C19 C20 -175.7(4) . . . . ?
P1 C18 C23 C22 176.8(3) . . . . ?
Pd1 C8 C9 N1 5.8(3) . . . . ?
Pd1 C8 C9 O1 -168.2(4) . . . . ?
Pd1 C8 P1 C1 69.3(3) . . . . ?
Pd1 C8 P1 C12 -47.8(3) . . . . ?
Pd1 C8 P1 C18 -167.1(2) . . . . ?
Pd1 C9 N1 C25 -162.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.239 0.207 0.127 109.3 45.0 ?
2 0.261 0.293 0.627 109.3 47.5 ?
3 0.197 0.450 0.084 21.1 0.0 ?
4 -0.197 0.550 0.916 21.1 0.0 ?
5 -0.261 0.707 0.373 109.3 45.7 ?
6 0.239 0.793 0.873 109.3 48.1 ?
7 0.303 0.950 0.416 21.1 0.0 ?
8 0.697 0.050 0.584 21.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.830
####################################################################### 
# 
# 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_ppph3
_database_code_depnum_ccdc_archive 'CCDC 2340515'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H28 Cl3 N2 O2 P Pd'
_chemical_formula_weight         716.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.9136(11)
_cell_length_b                   18.0641(15)
_cell_length_c                   13.3406(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.507(4)
_cell_angle_gamma                90
_cell_volume                     3069.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9918
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      29.8

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.951
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.911

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53066
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6705
_reflns_number_gt                5929

_reflns_threshold_expression     I>2σ
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²+14.1559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6705
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.5345(3) 0.89566(18) 0.0557(2) 0.0184(6) Uani 1 1 d . . . . .
C20 C 0.5521(3) 0.8415(2) 0.2690(3) 0.0235(7) Uani 1 1 d . . . . .
C21 C 0.4912(3) 0.9011(2) 0.2904(3) 0.0302(8) Uani 1 1 d . . . . .
H21 H 0.4533 0.9298 0.2369 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4864(4) 0.9181(3) 0.3914(3) 0.0417(11) Uani 1 1 d . . . . .
H22 H 0.4459 0.9592 0.4070 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5403(4) 0.8754(3) 0.4690(3) 0.0449(12) Uani 1 1 d . . . . .
H23 H 0.5364 0.8872 0.5376 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5995(4) 0.8162(3) 0.4475(3) 0.0397(10) Uani 1 1 d . . . . .
H24 H 0.6359 0.7871 0.5014 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6065(3) 0.7986(2) 0.3475(3) 0.0308(8) Uani 1 1 d . . . . .
H25 H 0.6479 0.7578 0.3328 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4814(3) 0.74225(19) 0.0987(3) 0.0242(7) Uani 1 1 d . . . . .
C15 C 0.4783(4) 0.7120(3) 0.0023(3) 0.0433(11) Uani 1 1 d . . . . .
H15 H 0.5199 0.7328 -0.0430 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4144(5) 0.6517(3) -0.0274(4) 0.0561(15) Uani 1 1 d . . . . .
H16 H 0.4128 0.6305 -0.0929 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3529(4) 0.6222(3) 0.0384(4) 0.0466(12) Uani 1 1 d . . . . .
H17 H 0.3091 0.5808 0.0178 0.056 Uiso 1 1 calc R U . . .
C18 C 0.3545(4) 0.6523(3) 0.1333(4) 0.0434(11) Uani 1 1 d . . . . .
H18 H 0.3119 0.6319 0.1780 0.052 Uiso 1 1 calc R U . . .
C19 C 0.4185(3) 0.7122(2) 0.1631(3) 0.0320(8) Uani 1 1 d . . . . .
H19 H 0.4194 0.7332 0.2286 0.038 Uiso 1 1 calc R U . . .
C26 C 0.7005(3) 0.7940(2) 0.1483(3) 0.0263(8) Uani 1 1 d . . . . .
C27 C 0.7748(3) 0.8500(3) 0.1725(3) 0.0344(9) Uani 1 1 d . . . . .
H27 H 0.7527 0.8998 0.1778 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8805(3) 0.8330(3) 0.1888(3) 0.0452(11) Uani 1 1 d . . . . .
H28 H 0.9311 0.8711 0.2055 0.054 Uiso 1 1 calc R U . . .
C29 C 0.9126(4) 0.7607(3) 0.1809(4) 0.0497(13) Uani 1 1 d . . . . .
H29 H 0.9853 0.7490 0.1927 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8401(4) 0.7057(3) 0.1561(4) 0.0518(14) Uani 1 1 d . . . . .
H30 H 0.8628 0.6562 0.1498 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7335(4) 0.7219(2) 0.1400(4) 0.0399(10) Uani 1 1 d . . . . .
H31 H 0.6834 0.6834 0.1233 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4179(3) 0.90666(18) 0.0169(3) 0.0207(7) Uani 1 1 d . . . . .
C1 C 0.3179(3) 0.92843(19) -0.1540(3) 0.0229(7) Uani 1 1 d . . . . .
C2 C 0.3328(3) 0.9648(2) -0.2427(3) 0.0283(8) Uani 1 1 d . . . . .
H2 H 0.4021 0.9772 -0.2521 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2488(4) 0.9835(2) -0.3174(3) 0.0371(10) Uani 1 1 d . . . . .
H3 H 0.2608 1.0084 -0.3772 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1480(4) 0.9657(3) -0.3047(3) 0.0418(11) Uani 1 1 d . . . . .
H4 H 0.0902 0.9783 -0.3557 0.050 Uiso 1 1 calc R U . . .
C5 C 0.1313(3) 0.9296(3) -0.2181(3) 0.0384(10) Uani 1 1 d . . . . .
H5 H 0.0616 0.9177 -0.2096 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2155(3) 0.9100(2) -0.1415(3) 0.0291(8) Uani 1 1 d . . . . .
C9 C 0.7884(3) 0.9310(3) -0.0575(4) 0.0384(10) Uani 1 1 d . . . . .
H9 H 0.7626 0.9797 -0.0507 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8951(4) 0.9202(3) -0.0548(4) 0.0518(13) Uani 1 1 d . . . . .
H10 H 0.9414 0.9614 -0.0483 0.062 Uiso 1 1 calc R U . . .
C11 C 0.9339(4) 0.8498(3) -0.0616(4) 0.0468(12) Uani 1 1 d . . . . .
H11 H 1.0072 0.8414 -0.0566 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8652(3) 0.7930(3) -0.0757(3) 0.0393(10) Uani 1 1 d . . . . .
H12 H 0.8897 0.7439 -0.0819 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7594(3) 0.8065(2) -0.0809(3) 0.0325(8) Uani 1 1 d . . . . .
H13 H 0.7116 0.7662 -0.0931 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1909(15) 0.9349(7) 0.2732(9) 0.227(10) Uani 1 1 d . . . . .
H32A H 0.2573 0.9583 0.2618 0.273 Uiso 1 1 calc R U . . .
H32B H 0.1328 0.9700 0.2505 0.273 Uiso 1 1 calc R U . . .
Cl1 Cl 0.58122(8) 0.90307(6) -0.26449(7) 0.0325(2) Uani 1 1 d . . . . .
Cl2 Cl 0.1705(3) 0.8543(4) 0.2036(3) 0.306(4) Uani 1 1 d . . . . .
Cl3 Cl 0.1968(3) 0.91681(16) 0.3959(3) 0.1590(15) Uani 1 1 d . . . . .
N2 N 0.7215(2) 0.87461(18) -0.0693(2) 0.0243(6) Uani 1 1 d . . . . .
N1 N 0.4102(2) 0.91161(16) -0.0833(2) 0.0207(6) Uani 1 1 d . . . . .
O1 O 0.3480(2) 0.91067(16) 0.07101(19) 0.0286(6) Uani 1 1 d . . . . .
O2 O 0.1917(2) 0.8704(2) -0.0621(3) 0.0395(7) Uani 1 1 d . . . . .
P1 P 0.56497(7) 0.81935(5) 0.13971(6) 0.01935(18) Uani 1 1 d . . . . .
Pd1 Pd 0.56420(2) 0.89303(2) -0.09056(2) 0.01886(9) Uani 1 1 d . . . . .
H1 H 0.565(3) 0.939(2) 0.088(3) 0.012(8) Uiso 1 1 d . . . . .
H2A H 0.234(4) 0.873(3) -0.020(4) 0.039(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C8 C7 1.522(5) . ?
C8 P1 1.779(3) . ?
C8 Pd1 2.051(3) . ?
C8 H1 0.95(4) . ?
C20 C21 1.391(6) . ?
C20 C25 1.396(5) . ?
C20 P1 1.804(4) . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C14 C19 1.387(5) . ?
C14 C15 1.391(5) . ?
C14 P1 1.791(4) . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C26 C31 1.382(6) . ?
C26 C27 1.395(6) . ?
C26 P1 1.794(4) . ?
C27 C28 1.381(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C7 O1 1.248(4) . ?
C7 N1 1.327(4) . ?
C1 C2 1.394(5) . ?
C1 C6 1.400(5) . ?
C1 N1 1.425(4) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.408(5) . ?
C5 H5 0.9500 . ?
C6 O2 1.355(5) . ?
C9 N2 1.329(5) . ?
C9 C10 1.386(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.350(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 N2 1.342(5) . ?
C13 H13 0.9500 . ?
C32 Cl3 1.659(12) . ?
C32 Cl2 1.723(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Cl1 Pd1 2.3735(9) . ?
N2 Pd1 2.031(3) . ?
N1 Pd1 2.035(3) . ?
O2 H2A 0.72(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
C7 C8 P1 114.8(2) . . ?
C7 C8 Pd1 90.5(2) . . ?
P1 C8 Pd1 121.63(18) . . ?
C7 C8 H1 111(2) . . ?
P1 C8 H1 109(2) . . ?
Pd1 C8 H1 109(2) . . ?
C21 C20 C25 120.5(3) . . ?
C21 C20 P1 120.8(3) . . ?
C25 C20 P1 118.7(3) . . ?
C20 C21 C22 119.1(4) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 119.3(4) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
C19 C14 C15 119.3(4) . . ?
C19 C14 P1 120.0(3) . . ?
C15 C14 P1 120.7(3) . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C14 120.8(4) . . ?
C18 C19 H19 119.6 . . ?
C14 C19 H19 119.6 . . ?
C31 C26 C27 119.6(4) . . ?
C31 C26 P1 123.1(3) . . ?
C27 C26 P1 117.1(3) . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 119.8(5) . . ?
C26 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
O1 C7 N1 129.6(3) . . ?
O1 C7 C8 125.4(3) . . ?
N1 C7 C8 105.0(3) . . ?
C2 C1 C6 118.6(3) . . ?
C2 C1 N1 116.4(3) . . ?
C6 C1 N1 125.0(3) . . ?
C3 C2 C1 121.5(4) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
O2 C6 C1 124.0(3) . . ?
O2 C6 C5 116.9(4) . . ?
C1 C6 C5 119.0(4) . . ?
N2 C9 C10 121.3(4) . . ?
N2 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N2 C13 C12 122.3(4) . . ?
N2 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
Cl3 C32 Cl2 110.0(6) . . ?
Cl3 C32 H32A 109.7 . . ?
Cl2 C32 H32A 109.7 . . ?
Cl3 C32 H32B 109.7 . . ?
Cl2 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C9 N2 C13 118.3(4) . . ?
C9 N2 Pd1 120.5(3) . . ?
C13 N2 Pd1 120.6(3) . . ?
C7 N1 C1 126.7(3) . . ?
C7 N1 Pd1 97.2(2) . . ?
C1 N1 Pd1 136.1(2) . . ?
C6 O2 H2A 109(4) . . ?
C8 P1 C14 110.53(16) . . ?
C8 P1 C26 110.48(16) . . ?
C14 P1 C26 110.69(18) . . ?
C8 P1 C20 112.61(17) . . ?
C14 P1 C20 108.55(16) . . ?
C26 P1 C20 103.78(17) . . ?
N2 Pd1 N1 169.39(12) . . ?
N2 Pd1 C8 102.17(13) . . ?
N1 Pd1 C8 67.23(12) . . ?
N2 Pd1 Cl1 84.10(9) . . ?
N1 Pd1 Cl1 106.43(8) . . ?
C8 Pd1 Cl1 172.15(10) . . ?

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
C25 C20 C21 C22 1.0(6) . . . . ?
P1 C20 C21 C22 -177.6(3) . . . . ?
C20 C21 C22 C23 -1.0(6) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C21 C20 C25 C24 -0.2(6) . . . . ?
P1 C20 C25 C24 178.4(3) . . . . ?
C19 C14 C15 C16 -1.3(7) . . . . ?
P1 C14 C15 C16 179.0(4) . . . . ?
C14 C15 C16 C17 0.8(9) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
C17 C18 C19 C14 -0.3(7) . . . . ?
C15 C14 C19 C18 1.1(7) . . . . ?
P1 C14 C19 C18 -179.2(4) . . . . ?
C31 C26 C27 C28 -0.6(6) . . . . ?
P1 C26 C27 C28 174.4(3) . . . . ?
C26 C27 C28 C29 0.2(7) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C28 C29 C30 C31 -0.9(8) . . . . ?
C27 C26 C31 C30 0.2(6) . . . . ?
P1 C26 C31 C30 -174.5(3) . . . . ?
C29 C30 C31 C26 0.5(7) . . . . ?
P1 C8 C7 O1 51.9(4) . . . . ?
Pd1 C8 C7 O1 177.5(3) . . . . ?
P1 C8 C7 N1 -128.9(3) . . . . ?
Pd1 C8 C7 N1 -3.3(3) . . . . ?
C6 C1 C2 C3 0.6(6) . . . . ?
N1 C1 C2 C3 179.4(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C2 C1 C6 O2 175.5(4) . . . . ?
N1 C1 C6 O2 -3.3(6) . . . . ?
C2 C1 C6 C5 -0.8(5) . . . . ?
N1 C1 C6 C5 -179.5(4) . . . . ?
C4 C5 C6 O2 -175.9(4) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
N2 C9 C10 C11 -1.8(8) . . . . ?
C9 C10 C11 C12 3.1(8) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C11 C12 C13 N2 -2.1(6) . . . . ?
C10 C9 N2 C13 -1.4(6) . . . . ?
C10 C9 N2 Pd1 -172.3(4) . . . . ?
C12 C13 N2 C9 3.4(6) . . . . ?
C12 C13 N2 Pd1 174.3(3) . . . . ?
O1 C7 N1 C1 4.9(6) . . . . ?
C8 C7 N1 C1 -174.3(3) . . . . ?
O1 C7 N1 Pd1 -177.5(3) . . . . ?
C8 C7 N1 Pd1 3.3(3) . . . . ?
C2 C1 N1 C7 150.1(4) . . . . ?
C6 C1 N1 C7 -31.1(6) . . . . ?
C2 C1 N1 Pd1 -26.5(5) . . . . ?
C6 C1 N1 Pd1 152.3(3) . . . . ?
C7 C8 P1 C14 38.9(3) . . . . ?
Pd1 C8 P1 C14 -68.3(2) . . . . ?
C7 C8 P1 C26 161.7(2) . . . . ?
Pd1 C8 P1 C26 54.5(2) . . . . ?
C7 C8 P1 C20 -82.7(3) . . . . ?
Pd1 C8 P1 C20 170.07(18) . . . . ?
C19 C14 P1 C8 -121.7(3) . . . . ?
C15 C14 P1 C8 58.0(4) . . . . ?
C19 C14 P1 C26 115.6(3) . . . . ?
C15 C14 P1 C26 -64.8(4) . . . . ?
C19 C14 P1 C20 2.3(4) . . . . ?
C15 C14 P1 C20 -178.1(4) . . . . ?
C31 C26 P1 C8 -132.4(3) . . . . ?
C27 C26 P1 C8 52.9(3) . . . . ?
C31 C26 P1 C14 -9.6(4) . . . . ?
C27 C26 P1 C14 175.6(3) . . . . ?
C31 C26 P1 C20 106.7(4) . . . . ?
C27 C26 P1 C20 -68.1(3) . . . . ?
C21 C20 P1 C8 20.8(4) . . . . ?
C25 C20 P1 C8 -157.8(3) . . . . ?
C21 C20 P1 C14 -102.0(3) . . . . ?
C25 C20 P1 C14 79.5(3) . . . . ?
C21 C20 P1 C26 140.3(3) . . . . ?
C25 C20 P1 C26 -38.3(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O1 0.72(5) 1.87(5) 2.564(4) 161(6) .
O2 H2A N1 0.72(5) 2.65(5) 2.976(4) 111(5) .
C9 H9 O1 0.95 2.43 3.348(5) 162.3 3_675
C2 H2 Cl1 0.95 2.70 3.453(4) 136.6 .
C21 H21 O1 0.95 2.42 3.198(5) 138.6 .
C21 H21 O1 0.95 2.42 3.198(5) 138.6 .
C2 H2 Cl1 0.95 2.70 3.453(4) 136.6 .
C9 H9 O1 0.95 2.43 3.348(5) 162.3 3_675
O2 H2A N1 0.72(5) 2.65(5) 2.976(4) 111(5) .
O2 H2A O1 0.72(5) 1.87(5) 2.564(4) 161(6) .

_refine_diff_density_max         2.437
_refine_diff_density_min         -1.842
_refine_diff_density_rms         0.107

_shelxl_version_number           2014-3



_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
####################################################################### 
# 
# 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_p2
_database_code_depnum_ccdc_archive 'CCDC 2340517'
loop_
_audit_author_name
_audit_author_address
'Hon Man Lee'
;National Changhua University of Education
Taiwan
;
_audit_update_record             
;
2024-03-15 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H31 B F4 N3 O2 P Pd'
_chemical_formula_weight         761.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.6635(12)
_cell_length_b                   10.8979(10)
_cell_length_c                   23.520(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.835(4)
_cell_angle_gamma                90
_cell_volume                     3369.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6501
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      21.8

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?

_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.658
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.880

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52747
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.438
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7355
_reflns_number_gt                5654

_reflns_threshold_expression     I>2σ
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2012)'
_computing_cell_refinement       'SAINT (Bruker, 2012)'
_computing_data_reduction        'SAINT (Bruker, 2012)'
_computing_structure_solution    'SHELXL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+4.4254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7355
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0913
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.5198(3) 0.0478(4) 0.68508(18) 0.0397(10) Uani 1 1 d . . . . .
C1 C 0.3366(2) 0.9159(3) 0.90309(13) 0.0231(6) Uani 1 1 d . . . . .
C2 C 0.2690(2) 1.0146(3) 0.89564(14) 0.0283(7) Uani 1 1 d . . . . .
H2 H 0.2945 1.0941 0.8980 0.034 Uiso 1 1 calc R U . . .
C3 C 0.1654(2) 0.9971(4) 0.88483(15) 0.0376(9) Uani 1 1 d . . . . .
H3 H 0.1220 1.0643 0.8804 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1268(3) 0.8797(4) 0.88068(17) 0.0442(10) Uani 1 1 d . . . . .
H4 H 0.0571 0.8675 0.8735 0.053 Uiso 1 1 calc R U . . .
C5 C 0.1915(3) 0.7803(4) 0.88717(16) 0.0398(9) Uani 1 1 d . . . . .
H5 H 0.1649 0.7012 0.8842 0.048 Uiso 1 1 calc R U . . .
C6 C 0.2964(2) 0.7970(3) 0.89808(14) 0.0305(7) Uani 1 1 d . . . . .
C7 C 0.5166(2) 0.8783(3) 0.95009(13) 0.0214(6) Uani 1 1 d . . . . .
C8 C 0.6132(2) 0.9464(3) 0.94876(13) 0.0207(6) Uani 1 1 d . . . . .
H8 H 0.6523 0.9738 0.9881 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6061(2) 0.7717(3) 0.85424(13) 0.0229(6) Uani 1 1 d . . . . .
C10 C 0.5384(2) 0.8284(3) 0.80579(13) 0.0264(7) Uani 1 1 d . . . . .
H10 H 0.5386 0.9133 0.8017 0.032 Uiso 1 1 calc R U . . .
C11 C 0.4716(2) 0.7578(3) 0.76419(14) 0.0311(8) Uani 1 1 d . . . . .
H11 H 0.4275 0.7953 0.7316 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4692(2) 0.6318(3) 0.77043(15) 0.0332(8) Uani 1 1 d . . . . .
H12 H 0.4228 0.5851 0.7426 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5360(3) 0.5754(3) 0.81801(15) 0.0331(8) Uani 1 1 d . . . . .
H13 H 0.5348 0.4905 0.8219 0.040 Uiso 1 1 calc R U . . .
C14 C 0.6048(2) 0.6444(3) 0.86007(14) 0.0276(7) Uani 1 1 d . . . . .
H14 H 0.6499 0.6061 0.8920 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7769(2) 0.7612(3) 0.96217(13) 0.0223(6) Uani 1 1 d . . . . .
C16 C 0.7574(2) 0.7221(3) 1.01444(14) 0.0295(7) Uani 1 1 d . . . . .
H16 H 0.6966 0.7429 1.0226 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8296(3) 0.6519(3) 1.05433(15) 0.0347(8) Uani 1 1 d . . . . .
H17 H 0.8177 0.6268 1.0897 0.042 Uiso 1 1 calc R U . . .
C18 C 0.9189(3) 0.6196(3) 1.04146(16) 0.0338(8) Uani 1 1 d . . . . .
H18 H 0.9671 0.5730 1.0684 0.041 Uiso 1 1 calc R U . . .
C19 C 0.9371(2) 0.6555(3) 0.98929(14) 0.0289(7) Uani 1 1 d . . . . .
H19 H 0.9971 0.6321 0.9809 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8667(2) 0.7265(3) 0.94909(14) 0.0266(7) Uani 1 1 d . . . . .
H20 H 0.8792 0.7508 0.9138 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7694(2) 0.9610(3) 0.88338(14) 0.0224(6) Uani 1 1 d . . . . .
C22 C 0.7651(2) 0.9688(3) 0.82366(15) 0.0299(7) Uani 1 1 d . . . . .
H22 H 0.7184 0.9220 0.7960 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8312(3) 1.0470(3) 0.80578(17) 0.0383(9) Uani 1 1 d . . . . .
H23 H 0.8289 1.0521 0.7660 0.046 Uiso 1 1 calc R U . . .
C24 C 0.9001(3) 1.1171(3) 0.84652(18) 0.0385(9) Uani 1 1 d . . . . .
H24 H 0.9429 1.1708 0.8340 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9059(2) 1.1080(3) 0.90595(17) 0.0360(8) Uani 1 1 d . . . . .
H25 H 0.9538 1.1538 0.9334 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8406(2) 1.0310(3) 0.92465(15) 0.0287(7) Uani 1 1 d . . . . .
H26 H 0.8440 1.0257 0.9646 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3726(3) 1.1940(4) 0.79577(15) 0.0398(9) Uani 1 1 d . . . . .
H27 H 0.3852 1.1222 0.7776 0.048 Uiso 1 1 calc R U . . .
C28 C 0.3039(3) 1.2779(5) 0.76309(18) 0.0590(13) Uani 1 1 d . . . . .
H28 H 0.2700 1.2621 0.7238 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2867(3) 1.3846(4) 0.7896(2) 0.0575(13) Uani 1 1 d . . . . .
H29 H 0.2412 1.4427 0.7684 0.069 Uiso 1 1 calc R U . . .
C30 C 0.3373(3) 1.4049(3) 0.8478(2) 0.0488(11) Uani 1 1 d . . . . .
H30 H 0.3267 1.4769 0.8665 0.059 Uiso 1 1 calc R U . . .
C31 C 0.4039(2) 1.3173(3) 0.87808(16) 0.0313(8) Uani 1 1 d . . . . .
H31 H 0.4380 1.3311 0.9175 0.038 Uiso 1 1 calc R U . . .
C32 C 0.6842(2) 1.2688(3) 0.95214(15) 0.0330(8) Uani 1 1 d . . . . .
H32 H 0.6680 1.2456 0.9865 0.040 Uiso 1 1 calc R U . . .
C33 C 0.7551(3) 1.3604(3) 0.95500(18) 0.0420(9) Uani 1 1 d . . . . .
H33 H 0.7855 1.3984 0.9909 0.050 Uiso 1 1 calc R U . . .
C34 C 0.7804(3) 1.3951(3) 0.90525(19) 0.0398(9) Uani 1 1 d . . . . .
H34 H 0.8288 1.4559 0.9068 0.048 Uiso 1 1 calc R U . . .
C35 C 0.7328(3) 1.3383(3) 0.85256(17) 0.0359(8) Uani 1 1 d . . . . .
H35 H 0.7481 1.3609 0.8178 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6622(2) 1.2476(3) 0.85197(15) 0.0278(7) Uani 1 1 d . . . . .
H36 H 0.6303 1.2096 0.8163 0.033 Uiso 1 1 calc R U . . .
F1 F 0.41979(19) 0.0099(2) 0.68203(12) 0.0639(7) Uani 1 1 d . . . . .
F2 F 0.51526(18) 0.1142(2) 0.63501(10) 0.0527(6) Uani 1 1 d . . . . .
F3 F 0.5794(2) -0.0557(2) 0.68601(11) 0.0668(8) Uani 1 1 d . . . . .
F4 F 0.5516(2) 0.1089(3) 0.73561(12) 0.0869(10) Uani 1 1 d . . . . .
N1 N 0.44194(18) 0.9420(2) 0.91469(11) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.63778(18) 1.2120(2) 0.90121(11) 0.0229(6) Uani 1 1 d . . . . .
N3 N 0.42120(18) 1.2127(2) 0.85233(11) 0.0239(6) Uani 1 1 d . . . . .
O1 O 0.51290(16) 0.7832(2) 0.97934(10) 0.0297(5) Uani 1 1 d . . . . .
O2 O 0.35449(19) 0.6940(2) 0.90192(11) 0.0405(6) Uani 1 1 d . . . . .
H2A H 0.4143 0.7136 0.9073 0.061 Uiso 1 1 calc R U . . .
P1 P 0.68902(6) 0.86157(7) 0.91171(3) 0.01951(16) Uani 1 1 d . . . . .
Pd1 Pd 0.52788(2) 1.08441(2) 0.90040(2) 0.01971(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F4 1.328(5) . ?
B1 F2 1.369(5) . ?
B1 F3 1.387(5) . ?
B1 F1 1.411(5) . ?
C1 C2 1.397(4) . ?
C1 C6 1.400(5) . ?
C1 N1 1.419(4) . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
C6 O2 1.364(4) . ?
C7 O1 1.252(4) . ?
C7 N1 1.324(4) . ?
C7 C8 1.522(4) . ?
C7 Pd1 2.556(3) . ?
C8 P1 1.783(3) . ?
C8 Pd1 2.048(3) . ?
C8 H8 0.9800 . ?
C9 C14 1.395(4) . ?
C9 C10 1.400(4) . ?
C9 P1 1.798(3) . ?
C10 C11 1.377(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.394(4) . ?
C15 C20 1.397(4) . ?
C15 P1 1.808(3) . ?
C16 C17 1.390(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.392(4) . ?
C21 C26 1.398(4) . ?
C21 P1 1.796(3) . ?
C22 C23 1.387(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.380(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N3 1.330(4) . ?
C27 C28 1.383(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.370(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(5) . ?
C30 H30 0.9300 . ?
C31 N3 1.342(4) . ?
C31 H31 0.9300 . ?
C32 N2 1.344(4) . ?
C32 C33 1.380(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.361(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9300 . ?
C36 N2 1.346(4) . ?
C36 H36 0.9300 . ?
N1 Pd1 2.029(2) . ?
N2 Pd1 2.043(2) . ?
N3 Pd1 2.111(3) . ?
O2 H2A 0.8200 . ?

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
F4 B1 F2 115.6(4) . . ?
F4 B1 F3 110.3(3) . . ?
F2 B1 F3 109.4(3) . . ?
F4 B1 F1 105.6(3) . . ?
F2 B1 F1 107.2(3) . . ?
F3 B1 F1 108.6(4) . . ?
C2 C1 C6 118.2(3) . . ?
C2 C1 N1 118.1(3) . . ?
C6 C1 N1 123.8(3) . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
O2 C6 C5 117.0(3) . . ?
O2 C6 C1 123.3(3) . . ?
C5 C6 C1 119.7(3) . . ?
O1 C7 N1 129.8(3) . . ?
O1 C7 C8 125.4(3) . . ?
N1 C7 C8 104.8(3) . . ?
O1 C7 Pd1 174.1(2) . . ?
N1 C7 Pd1 51.94(15) . . ?
C8 C7 Pd1 53.23(14) . . ?
C7 C8 P1 112.3(2) . . ?
C7 C8 Pd1 90.22(18) . . ?
P1 C8 Pd1 115.34(15) . . ?
C7 C8 H8 112.4 . . ?
P1 C8 H8 112.4 . . ?
Pd1 C8 H8 112.4 . . ?
C14 C9 C10 119.7(3) . . ?
C14 C9 P1 119.3(2) . . ?
C10 C9 P1 120.8(2) . . ?
C11 C10 C9 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C20 120.2(3) . . ?
C16 C15 P1 120.8(2) . . ?
C20 C15 P1 119.0(2) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 P1 123.3(2) . . ?
C26 C21 P1 116.9(2) . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
N3 C27 C28 122.2(4) . . ?
N3 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 119.2(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 119.1(4) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N3 C31 C30 121.9(4) . . ?
N3 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
N2 C32 C33 122.1(3) . . ?
N2 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.6(3) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
N2 C36 C35 122.3(3) . . ?
N2 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C7 N1 C1 125.6(3) . . ?
C7 N1 Pd1 97.13(19) . . ?
C1 N1 Pd1 136.4(2) . . ?
C32 N2 C36 117.8(3) . . ?
C32 N2 Pd1 119.2(2) . . ?
C36 N2 Pd1 122.8(2) . . ?
C27 N3 C31 118.7(3) . . ?
C27 N3 Pd1 121.2(2) . . ?
C31 N3 Pd1 120.1(2) . . ?
C6 O2 H2A 109.5 . . ?
C8 P1 C21 111.36(14) . . ?
C8 P1 C9 108.60(14) . . ?
C21 P1 C9 111.93(14) . . ?
C8 P1 C15 111.28(14) . . ?
C21 P1 C15 104.18(14) . . ?
C9 P1 C15 109.46(14) . . ?
N1 Pd1 N2 167.53(10) . . ?
N1 Pd1 C8 67.28(11) . . ?
N2 Pd1 C8 100.91(11) . . ?
N1 Pd1 N3 104.41(10) . . ?
N2 Pd1 N3 87.28(10) . . ?
C8 Pd1 N3 171.57(11) . . ?
N1 Pd1 C7 30.93(9) . . ?
N2 Pd1 C7 136.87(10) . . ?
C8 Pd1 C7 36.55(10) . . ?
N3 Pd1 C7 135.05(10) . . ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.089

_shelxl_version_number           2014-3



_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_radiation_probe          x-ray
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
