# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_jjl724_clear_cube_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2346198'
loop_
_audit_author_name
_audit_author_address
'Jesse LeBlanc'
;York University
Canada
;
_audit_update_record             
;
2024-04-06 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H26 F N2 O P Pd'
_chemical_formula_sum            'C31 H26 F N2 O P Pd'
_chemical_formula_weight         598.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.6832(8)
_cell_length_b                   11.7011(9)
_cell_length_c                   13.0161(10)
_cell_angle_alpha                73.358(3)
_cell_angle_beta                 74.524(3)
_cell_angle_gamma                66.061(3)
_cell_volume                     1272.21(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2505
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6419
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1032 before and 0.0882 after correction.
The Ratio of minimum to maximum transmission is 0.8603.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method 'cooling in toluene'
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1798
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36104
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.158
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3381
_reflns_number_total             5083
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.795
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.0043(4)
_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   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0602
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+4.5753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.60864(6) 0.34966(5) 0.86645(4) 0.02363(17) Uani 1 1 d . . . . .
P1 P 0.82664(19) 0.23035(15) 0.76706(13) 0.0225(4) Uani 1 1 d . . . . .
F1 F 0.5376(4) 0.2077(3) 0.9755(3) 0.0312(9) Uani 1 1 d . . . . .
O2 O 0.7699(5) 0.5189(4) 0.7385(4) 0.0321(11) Uani 1 1 d . . . . .
N1 N 0.5170(6) 0.6162(5) 0.8009(4) 0.0231(12) Uani 1 1 d . . . . .
N2 N 0.4028(6) 0.4799(5) 0.9185(4) 0.0246(12) Uani 1 1 d . . . . .
C1 C 1.0079(7) 0.1937(6) 0.8092(5) 0.0237(14) Uani 1 1 d . . . . .
C2 C 1.0715(8) 0.2873(7) 0.7896(5) 0.0288(16) Uani 1 1 d . . . . .
C3 C 1.2071(8) 0.2591(7) 0.8255(5) 0.0322(17) Uani 1 1 d . . . . .
C4 C 1.2796(8) 0.1379(7) 0.8816(6) 0.0358(18) Uani 1 1 d . . . . .
C5 C 1.2199(7) 0.0439(6) 0.9009(5) 0.0326(17) Uani 1 1 d . . . . .
H5 H 1.271453 -0.039803 0.938080 0.039 Uiso 1 1 calc R U . . .
C6 C 1.0826(8) 0.0714(7) 0.8658(5) 0.0298(16) Uani 1 1 d . . . . .
C7 C 0.8342(7) 0.0738(6) 0.7614(5) 0.0240(14) Uani 1 1 d . . . . .
C8 C 0.9468(8) 0.0071(6) 0.6840(6) 0.0294(16) Uani 1 1 d . . . . .
C9 C 0.9599(8) -0.1140(7) 0.6815(6) 0.0360(18) Uani 1 1 d . . . . .
C10 C 0.8610(8) -0.1689(7) 0.7546(6) 0.0337(17) Uani 1 1 d . . . . .
C11 C 0.7486(8) -0.1050(6) 0.8298(6) 0.0300(16) Uani 1 1 d . . . . .
C12 C 0.7350(8) 0.0175(6) 0.8340(6) 0.0282(16) Uani 1 1 d . . . . .
C13 C 0.8443(7) 0.3071(5) 0.6234(5) 0.0247(15) Uani 1 1 d . . . . .
C14 C 0.9774(9) 0.3184(7) 0.5578(6) 0.0333(17) Uani 1 1 d . . . . .
C15 C 0.9804(8) 0.3746(7) 0.4484(5) 0.0362(18) Uani 1 1 d . . . . .
H15 H 1.073116 0.382207 0.404399 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8514(10) 0.4193(7) 0.4030(6) 0.0395(19) Uani 1 1 d . . . . .
C17 C 0.7180(9) 0.4051(7) 0.4666(6) 0.0382(18) Uani 1 1 d . . . . .
C18 C 0.7130(8) 0.3530(7) 0.5759(6) 0.0332(17) Uani 1 1 d . . . . .
C19 C 0.6489(7) 0.5059(6) 0.7888(5) 0.0237(14) Uani 1 1 d . . . . .
C20 C 0.5285(9) 0.7428(6) 0.7509(6) 0.0290(16) Uani 1 1 d . . . . .
C21 C 0.4850(7) 0.7967(6) 0.6392(5) 0.0256(15) Uani 1 1 d . . . . .
C22 C 0.3667(8) 0.9129(7) 0.6170(6) 0.0337(17) Uani 1 1 d . . . . .
C23 C 0.3322(9) 0.9656(8) 0.5127(6) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.4170(9) 0.9004(8) 0.4301(7) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.5358(9) 0.7855(7) 0.4496(6) 0.0399(18) Uani 1 1 d . . . . .
C26 C 0.5681(9) 0.7338(7) 0.5542(6) 0.0341(17) Uani 1 1 d . . . . .
C27 C 0.3851(7) 0.6017(6) 0.8667(5) 0.0253(15) Uani 1 1 d . . . . .
C28 C 0.2462(8) 0.7013(7) 0.8817(6) 0.0307(16) Uani 1 1 d . . . . .
C29 C 0.1247(8) 0.6726(7) 0.9532(6) 0.0342(18) Uani 1 1 d . . . . .
C30 C 0.1428(8) 0.5488(7) 1.0090(6) 0.0323(17) Uani 1 1 d . . . . .
C31 C 0.2813(7) 0.4550(7) 0.9885(5) 0.0287(15) Uani 1 1 d . . . . .
H29 H 0.040(6) 0.737(5) 0.960(4) 0.008(14) Uiso 1 1 d . . . . .
H20A H 0.457(6) 0.793(5) 0.799(4) 0.007(14) Uiso 1 1 d . . . . .
H25 H 0.604(7) 0.733(6) 0.392(5) 0.034(18) Uiso 1 1 d . . . . .
H11 H 0.666(7) -0.142(5) 0.881(5) 0.029(17) Uiso 1 1 d . . . . .
H9 H 1.044(7) -0.160(6) 0.633(5) 0.034(19) Uiso 1 1 d . . . . .
H8 H 1.012(6) 0.048(5) 0.628(5) 0.022(16) Uiso 1 1 d . . . . .
H24 H 0.394(8) 0.941(6) 0.364(6) 0.04(2) Uiso 1 1 d . . . . .
H30 H 0.057(7) 0.530(6) 1.058(5) 0.04(2) Uiso 1 1 d . . . . .
H31 H 0.310(6) 0.361(5) 1.018(4) 0.016(15) Uiso 1 1 d . . . . .
H2 H 1.022(6) 0.369(5) 0.751(5) 0.022(17) Uiso 1 1 d . . . . .
H4 H 1.375(7) 0.116(5) 0.909(5) 0.031(18) Uiso 1 1 d . . . . .
H14 H 1.069(8) 0.288(6) 0.587(5) 0.05(2) Uiso 1 1 d . . . . .
H16 H 0.857(7) 0.456(6) 0.326(5) 0.04(2) Uiso 1 1 d . . . . .
H23 H 0.244(10) 1.049(8) 0.485(7) 0.09(3) Uiso 1 1 d . . . . .
H10 H 0.878(6) -0.259(6) 0.757(5) 0.028(17) Uiso 1 1 d . . . . .
H28 H 0.235(7) 0.783(6) 0.839(5) 0.033(19) Uiso 1 1 d . . . . .
H6 H 1.038(8) 0.007(7) 0.883(6) 0.06(2) Uiso 1 1 d . . . . .
H3 H 1.252(8) 0.319(6) 0.810(5) 0.05(2) Uiso 1 1 d . . . . .
H18 H 0.630(9) 0.339(7) 0.622(6) 0.07(3) Uiso 1 1 d . . . . .
H17 H 0.621(9) 0.443(7) 0.440(6) 0.06(2) Uiso 1 1 d . . . . .
H12 H 0.648(8) 0.074(7) 0.881(6) 0.06(2) Uiso 1 1 d . . . . .
H22 H 0.309(8) 0.954(6) 0.677(6) 0.05(2) Uiso 1 1 d . . . . .
H26 H 0.651(8) 0.657(6) 0.568(5) 0.05(2) Uiso 1 1 d . . . . .
H20B H 0.633(7) 0.735(6) 0.750(5) 0.032(19) 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
Pd1 P1 2.2943(17) . ?
Pd1 F1 2.074(3) . ?
Pd1 N2 2.040(5) . ?
Pd1 C19 1.956(6) . ?
P1 C1 1.825(6) . ?
P1 C7 1.825(6) . ?
P1 C13 1.824(6) . ?
O2 C19 1.226(7) . ?
N1 C19 1.412(7) . ?
N1 C20 1.474(8) . ?
N1 C27 1.379(7) . ?
N2 C27 1.352(8) . ?
N2 C31 1.361(8) . ?
C1 C2 1.395(8) . ?
C1 C6 1.398(8) . ?
C2 C3 1.393(9) . ?
C2 H2 0.94(6) . ?
C3 C4 1.382(10) . ?
C3 H3 0.92(7) . ?
C4 C5 1.375(9) . ?
C4 H4 0.99(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.405(9) . ?
C6 H6 0.96(7) . ?
C7 C8 1.410(8) . ?
C7 C12 1.386(9) . ?
C8 C9 1.379(9) . ?
C8 H8 0.98(6) . ?
C9 C10 1.377(10) . ?
C9 H9 0.95(6) . ?
C10 C11 1.376(9) . ?
C10 H10 1.00(6) . ?
C11 C12 1.402(9) . ?
C11 H11 1.05(6) . ?
C12 H12 1.01(7) . ?
C13 C14 1.376(9) . ?
C13 C18 1.401(9) . ?
C14 C15 1.385(9) . ?
C14 H14 0.95(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.367(10) . ?
C16 C17 1.381(10) . ?
C16 H16 0.97(6) . ?
C17 C18 1.373(9) . ?
C17 H17 0.98(7) . ?
C18 H18 0.90(7) . ?
C20 C21 1.508(9) . ?
C20 H20A 0.93(5) . ?
C20 H20B 0.98(6) . ?
C21 C22 1.390(9) . ?
C21 C26 1.386(9) . ?
C22 C23 1.389(9) . ?
C22 H22 0.96(7) . ?
C23 C24 1.379(10) . ?
C23 H23 1.05(8) . ?
C24 C25 1.378(10) . ?
C24 H24 0.90(7) . ?
C25 C26 1.386(9) . ?
C25 H25 1.02(6) . ?
C26 H26 0.94(7) . ?
C27 C28 1.387(8) . ?
C28 C29 1.386(9) . ?
C28 H28 0.93(6) . ?
C29 C30 1.384(10) . ?
C29 H29 0.86(5) . ?
C30 C31 1.362(9) . ?
C30 H30 0.96(6) . ?
C31 H31 1.00(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
F1 Pd1 P1 101.12(10) . . ?
N2 Pd1 P1 166.11(15) . . ?
N2 Pd1 F1 88.14(17) . . ?
C19 Pd1 P1 90.70(19) . . ?
C19 Pd1 F1 167.1(2) . . ?
C19 Pd1 N2 81.2(2) . . ?
C1 P1 Pd1 116.6(2) . . ?
C1 P1 C7 103.0(3) . . ?
C7 P1 Pd1 116.0(2) . . ?
C13 P1 Pd1 111.0(2) . . ?
C13 P1 C1 107.1(3) . . ?
C13 P1 C7 101.7(3) . . ?
C19 N1 C20 119.0(5) . . ?
C27 N1 C19 118.5(5) . . ?
C27 N1 C20 122.3(5) . . ?
C27 N2 Pd1 113.7(4) . . ?
C27 N2 C31 118.9(6) . . ?
C31 N2 Pd1 127.0(4) . . ?
C2 C1 P1 121.2(5) . . ?
C2 C1 C6 118.7(6) . . ?
C6 C1 P1 120.0(5) . . ?
C1 C2 H2 119(4) . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 120(4) . . ?
C2 C3 H3 121(4) . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119(4) . . ?
C3 C4 H4 121(4) . . ?
C5 C4 C3 120.4(7) . . ?
C5 C4 H4 118(3) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(6) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.2(7) . . ?
C1 C6 H6 120(4) . . ?
C5 C6 H6 120(4) . . ?
C8 C7 P1 119.2(5) . . ?
C12 C7 P1 121.3(5) . . ?
C12 C7 C8 119.4(6) . . ?
C7 C8 H8 120(3) . . ?
C9 C8 C7 120.3(7) . . ?
C9 C8 H8 119(3) . . ?
C8 C9 H9 118(4) . . ?
C10 C9 C8 119.5(7) . . ?
C10 C9 H9 122(4) . . ?
C9 C10 H10 119(3) . . ?
C11 C10 C9 121.3(7) . . ?
C11 C10 H10 120(3) . . ?
C10 C11 C12 119.8(7) . . ?
C10 C11 H11 122(3) . . ?
C12 C11 H11 118(3) . . ?
C7 C12 C11 119.6(6) . . ?
C7 C12 H12 116(4) . . ?
C11 C12 H12 124(4) . . ?
C14 C13 P1 125.0(5) . . ?
C14 C13 C18 118.0(6) . . ?
C18 C13 P1 116.9(5) . . ?
C13 C14 C15 120.7(7) . . ?
C13 C14 H14 120(4) . . ?
C15 C14 H14 119(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(7) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 119(4) . . ?
C17 C16 H16 121(4) . . ?
C16 C17 H17 122(4) . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17 117(4) . . ?
C13 C18 H18 114(5) . . ?
C17 C18 C13 120.9(7) . . ?
C17 C18 H18 125(5) . . ?
O2 C19 Pd1 129.3(5) . . ?
O2 C19 N1 118.7(6) . . ?
N1 C19 Pd1 111.9(4) . . ?
N1 C20 C21 114.0(5) . . ?
N1 C20 H20A 102(3) . . ?
N1 C20 H20B 107(4) . . ?
C21 C20 H20A 109(3) . . ?
C21 C20 H20B 112(4) . . ?
H20A C20 H20B 112(5) . . ?
C22 C21 C20 121.4(6) . . ?
C26 C21 C20 120.3(6) . . ?
C26 C21 C22 118.2(6) . . ?
C21 C22 H22 117(4) . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22 122(4) . . ?
C22 C23 H23 130(5) . . ?
C24 C23 C22 119.0(7) . . ?
C24 C23 H23 111(5) . . ?
C23 C24 H24 115(4) . . ?
C25 C24 C23 121.0(7) . . ?
C25 C24 H24 124(4) . . ?
C24 C25 C26 119.4(7) . . ?
C24 C25 H25 125(3) . . ?
C26 C25 H25 115(3) . . ?
C21 C26 C25 121.2(7) . . ?
C21 C26 H26 119(4) . . ?
C25 C26 H26 120(4) . . ?
N1 C27 C28 124.3(6) . . ?
N2 C27 N1 113.9(5) . . ?
N2 C27 C28 121.8(6) . . ?
C27 C28 H28 119(4) . . ?
C29 C28 C27 117.8(7) . . ?
C29 C28 H28 123(4) . . ?
C28 C29 H29 115(4) . . ?
C30 C29 C28 120.8(7) . . ?
C30 C29 H29 124(4) . . ?
C29 C30 H30 120(4) . . ?
C31 C30 C29 118.3(7) . . ?
C31 C30 H30 122(4) . . ?
N2 C31 C30 122.3(7) . . ?
N2 C31 H31 110(3) . . ?
C30 C31 H31 128(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 -73.1(5) . . . . ?
Pd1 P1 C1 C6 104.4(5) . . . . ?
Pd1 P1 C7 C8 166.3(4) . . . . ?
Pd1 P1 C7 C12 -16.0(6) . . . . ?
Pd1 P1 C13 C14 136.2(5) . . . . ?
Pd1 P1 C13 C18 -46.7(5) . . . . ?
Pd1 N2 C27 N1 -9.0(6) . . . . ?
Pd1 N2 C27 C28 172.1(5) . . . . ?
Pd1 N2 C31 C30 -172.7(5) . . . . ?
P1 C1 C2 C3 177.8(5) . . . . ?
P1 C1 C6 C5 -178.2(5) . . . . ?
P1 C7 C8 C9 176.8(5) . . . . ?
P1 C7 C12 C11 -177.4(5) . . . . ?
P1 C13 C14 C15 177.8(5) . . . . ?
P1 C13 C18 C17 -175.9(6) . . . . ?
N1 C20 C21 C22 121.2(7) . . . . ?
N1 C20 C21 C26 -62.2(9) . . . . ?
N1 C27 C28 C29 -178.0(6) . . . . ?
N2 C27 C28 C29 0.8(10) . . . . ?
C1 P1 C7 C8 -65.1(5) . . . . ?
C1 P1 C7 C12 112.6(5) . . . . ?
C1 P1 C13 C14 7.8(6) . . . . ?
C1 P1 C13 C18 -175.0(5) . . . . ?
C1 C2 C3 C4 -0.4(10) . . . . ?
C2 C1 C6 C5 -0.7(9) . . . . ?
C2 C3 C4 C5 1.0(10) . . . . ?
C3 C4 C5 C6 -1.5(10) . . . . ?
C4 C5 C6 C1 1.3(10) . . . . ?
C6 C1 C2 C3 0.3(10) . . . . ?
C7 P1 C1 C2 158.7(5) . . . . ?
C7 P1 C1 C6 -23.8(6) . . . . ?
C7 P1 C13 C14 -99.8(6) . . . . ?
C7 P1 C13 C18 77.3(5) . . . . ?
C7 C8 C9 C10 0.6(10) . . . . ?
C8 C7 C12 C11 0.3(9) . . . . ?
C8 C9 C10 C11 0.3(11) . . . . ?
C9 C10 C11 C12 -1.0(10) . . . . ?
C10 C11 C12 C7 0.7(10) . . . . ?
C12 C7 C8 C9 -0.9(10) . . . . ?
C13 P1 C1 C2 52.0(6) . . . . ?
C13 P1 C1 C6 -130.6(5) . . . . ?
C13 P1 C7 C8 45.7(6) . . . . ?
C13 P1 C7 C12 -136.6(5) . . . . ?
C13 C14 C15 C16 -0.5(11) . . . . ?
C14 C13 C18 C17 1.4(10) . . . . ?
C14 C15 C16 C17 -1.7(11) . . . . ?
C15 C16 C17 C18 3.7(11) . . . . ?
C16 C17 C18 C13 -3.6(11) . . . . ?
C18 C13 C14 C15 0.6(10) . . . . ?
C19 N1 C20 C21 94.2(7) . . . . ?
C19 N1 C27 N2 4.1(8) . . . . ?
C19 N1 C27 C28 -177.0(6) . . . . ?
C20 N1 C19 Pd1 177.7(4) . . . . ?
C20 N1 C19 O2 1.2(8) . . . . ?
C20 N1 C27 N2 -170.4(5) . . . . ?
C20 N1 C27 C28 8.5(9) . . . . ?
C20 C21 C22 C23 176.5(7) . . . . ?
C20 C21 C26 C25 -176.1(6) . . . . ?
C21 C22 C23 C24 0.4(11) . . . . ?
C22 C21 C26 C25 0.6(10) . . . . ?
C22 C23 C24 C25 -1.0(12) . . . . ?
C23 C24 C25 C26 1.4(12) . . . . ?
C24 C25 C26 C21 -1.2(11) . . . . ?
C26 C21 C22 C23 -0.3(10) . . . . ?
C27 N1 C19 Pd1 3.1(7) . . . . ?
C27 N1 C19 O2 -173.5(5) . . . . ?
C27 N1 C20 C21 -91.3(7) . . . . ?
C27 N2 C31 C30 -0.6(9) . . . . ?
C27 C28 C29 C30 1.1(10) . . . . ?
C28 C29 C30 C31 -2.7(10) . . . . ?
C29 C30 C31 N2 2.4(10) . . . . ?
C31 N2 C27 N1 177.8(5) . . . . ?
C31 N2 C27 C28 -1.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jjl694_org_colorless_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2347093'
loop_
_audit_author_name
_audit_author_address
'Jesse LeBlanc'
;York University
Canada
;
_audit_update_record             
;
2024-04-10 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
jjl415@yorku.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H26 Cl N2 O P Pd, 1[C4H8O2]'
_chemical_formula_sum            'C35 H34 Cl N2 O3 P Pd'
_chemical_formula_weight         703.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.0260(6)
_cell_length_b                   16.8504(11)
_cell_length_c                   17.4371(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.551(2)
_cell_angle_gamma                90
_cell_volume                     3194.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9485
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6454
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            61357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_min         2.043
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5834
_reflns_number_total             7953
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         1.764
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0480
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+10.1638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1405
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00Z(H00Z), C00V(H00V), C00U(H00U), C00X(H00X), C00W(H00W),
 C00H(H00H), C00I(H00I), C00G(H00G), C00K(H00K), C00J(H00J), C00N(H00N),
 C00L(H00L), C00P(H00P), C00O(H00O), C00S(H00S), C00Q(H00Q), C00R(H00R),
 C00T(H00T), C00F(H00F), C00B(H00C), C010(H010), C011(H011), C012(H012)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd00 Pd 0.61270(2) 0.36586(2) 0.44443(2) 0.02197(9) Uani 1 1 d . . . . .
P003 P 0.63380(9) 0.29651(6) 0.33534(6) 0.0234(2) Uani 1 1 d . . . . .
O004 O 0.6519(3) 0.47837(18) 0.32465(16) 0.0312(6) Uani 1 1 d . . . . .
N005 N 0.6309(3) 0.44150(19) 0.53992(18) 0.0220(6) Uani 1 1 d . . . . .
N006 N 0.6680(3) 0.52938(19) 0.44574(18) 0.0232(6) Uani 1 1 d . . . . .
C007 C 0.6637(3) 0.5158(2) 0.5234(2) 0.0226(7) Uani 1 1 d . . . . .
C008 C 0.6498(3) 0.4657(2) 0.3927(2) 0.0239(8) Uani 1 1 d . . . . .
C009 C 0.6911(4) 0.5734(3) 0.5818(2) 0.0295(9) Uani 1 1 d . . . . .
H009 H 0.710877 0.626226 0.569393 0.035 Uiso 1 1 calc R U . . .
C00Z C 0.2910(4) 0.2739(3) 0.2062(3) 0.0460(13) Uani 1 1 d . . . . .
H00Z H 0.221236 0.241032 0.206819 0.055 Uiso 1 1 calc R U . . .
C00V C 0.8852(5) 0.3236(3) 0.1880(3) 0.0448(12) Uani 1 1 d . . . . .
H00V H 0.890071 0.312950 0.135114 0.054 Uiso 1 1 calc R U . . .
C00U C 0.6606(5) 0.0587(3) 0.2920(3) 0.0438(12) Uani 1 1 d . . . . .
H00U H 0.641265 0.023567 0.249101 0.053 Uiso 1 1 calc R U . . .
C00X C 0.3870(5) 0.3816(4) 0.1509(3) 0.0465(13) Uani 1 1 d . . . . .
H00X H 0.383142 0.423238 0.113771 0.056 Uiso 1 1 calc R U . . .
C00W C 0.2861(4) 0.3335(4) 0.1516(3) 0.0472(13) Uani 1 1 d . . . . .
H00W H 0.213454 0.341351 0.114612 0.057 Uiso 1 1 calc R U . . .
C00H C 0.6885(4) 0.5514(3) 0.6575(2) 0.0321(9) Uani 1 1 d . . . . .
H00H H 0.707466 0.589321 0.698056 0.039 Uiso 1 1 calc R U . . .
C00I C 0.9181(4) 0.5740(3) 0.4201(2) 0.0314(9) Uani 1 1 d . . . . .
H00I H 0.894130 0.520866 0.407008 0.038 Uiso 1 1 calc R U . . .
C00G C 0.8684(4) 0.7064(3) 0.4542(2) 0.0315(9) Uani 1 1 d . . . . .
H00G H 0.810097 0.744437 0.465234 0.038 Uiso 1 1 calc R U . . .
C00K C 0.6293(4) 0.4212(3) 0.6147(2) 0.0293(8) Uani 1 1 d . . . . .
H00K H 0.607328 0.368544 0.626181 0.035 Uiso 1 1 calc R U . . .
C00J C 0.7783(4) 0.3076(3) 0.2159(3) 0.0362(10) Uani 1 1 d . . . . .
H00J H 0.710039 0.285501 0.182282 0.043 Uiso 1 1 calc R U . . .
C00M C 0.5001(4) 0.3090(3) 0.2591(2) 0.0300(9) Uani 1 1 d . . . . .
C00N C 1.0763(4) 0.6730(3) 0.4445(3) 0.0375(10) Uani 1 1 d . . . . .
H00N H 1.159840 0.688219 0.446864 0.045 Uiso 1 1 calc R U . . .
C00L C 0.6587(4) 0.4746(3) 0.6752(2) 0.0337(9) Uani 1 1 d . . . . .
H00L H 0.658345 0.458949 0.727474 0.040 Uiso 1 1 calc R U . . .
C00P C 0.9791(4) 0.3700(3) 0.3136(3) 0.0396(11) Uani 1 1 d . . . . .
H00P H 1.048312 0.391091 0.347110 0.048 Uiso 1 1 calc R U . . .
C00O C 0.7200(4) 0.1608(3) 0.4165(3) 0.0339(9) Uani 1 1 d . . . . .
H00O H 0.741132 0.195749 0.459443 0.041 Uiso 1 1 calc R U . . .
C00S C 0.4949(4) 0.3697(3) 0.2042(2) 0.0345(9) Uani 1 1 d . . . . .
H00S H 0.564336 0.402801 0.203119 0.041 Uiso 1 1 calc R U . . .
C00Q C 1.0411(4) 0.5960(3) 0.4261(3) 0.0358(10) Uani 1 1 d . . . . .
H00Q H 1.100840 0.557784 0.417432 0.043 Uiso 1 1 calc R U . . .
C00R C 0.9912(4) 0.7280(3) 0.4594(3) 0.0375(10) Uani 1 1 d . . . . .
H00R H 1.016233 0.780716 0.473200 0.045 Uiso 1 1 calc R U . . .
C00T C 0.3971(4) 0.2613(3) 0.2605(3) 0.0373(10) Uani 1 1 d . . . . .
H00T H 0.399277 0.220460 0.298261 0.045 Uiso 1 1 calc R U . . .
C00F C 0.6285(4) 0.1375(3) 0.2831(3) 0.0351(9) Uani 1 1 d . . . . .
H00F H 0.586820 0.156376 0.234422 0.042 Uiso 1 1 calc R U . . .
C00E C 0.6944(4) 0.6087(2) 0.4183(2) 0.0274(8) Uani 1 1 d . . . . .
H00A H 0.649204 0.648378 0.444406 0.033 Uiso 1 1 calc R U . . .
H00B H 0.663595 0.611979 0.361712 0.033 Uiso 1 1 calc R U . . .
C00D C 0.8301(4) 0.6295(2) 0.4331(2) 0.0262(8) Uani 1 1 d . . . . .
C00C C 0.6574(4) 0.1900(2) 0.3461(2) 0.0277(8) Uani 1 1 d . . . . .
C00B C 0.8716(4) 0.3542(3) 0.3421(2) 0.0296(9) Uani 1 1 d . . . . .
H00C H 0.867676 0.364168 0.395257 0.035 Uiso 1 1 calc R U . . .
C00A C 0.7692(4) 0.3237(2) 0.2934(2) 0.0268(8) Uani 1 1 d . . . . .
C010 C 0.7207(5) 0.0299(3) 0.3624(3) 0.0478(12) Uani 1 1 d . . . . .
H010 H 0.740553 -0.024874 0.368050 0.057 Uiso 1 1 calc R U . . .
C011 C 0.9860(5) 0.3551(3) 0.2365(3) 0.0466(13) Uani 1 1 d . . . . .
H011 H 1.059453 0.366508 0.216785 0.056 Uiso 1 1 calc R U . . .
C012 C 0.7516(5) 0.0808(3) 0.4244(3) 0.0445(12) Uani 1 1 d . . . . .
H012 H 0.794539 0.061383 0.472506 0.053 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53015(10) 0.25857(6) 0.51101(6) 0.0347(2) 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
Pd00 P003 2.2771(10) . ?
Pd00 N005 2.080(3) . ?
Pd00 C008 1.983(4) . ?
Pd00 Cl1 2.4074(11) . ?
P003 C00M 1.826(4) . ?
P003 C00C 1.818(4) . ?
P003 C00A 1.826(4) . ?
O004 C008 1.210(5) . ?
N005 C007 1.347(5) . ?
N005 C00K 1.352(5) . ?
N006 C007 1.381(5) . ?
N006 C008 1.409(5) . ?
N006 C00E 1.465(5) . ?
C007 C009 1.404(5) . ?
C009 H009 0.9500 . ?
C009 C00H 1.377(6) . ?
C00Z H00Z 0.9500 . ?
C00Z C00W 1.379(8) . ?
C00Z C00T 1.394(7) . ?
C00V H00V 0.9500 . ?
C00V C00J 1.375(6) . ?
C00V C011 1.385(8) . ?
C00U H00U 0.9500 . ?
C00U C00F 1.377(7) . ?
C00U C010 1.383(7) . ?
C00X H00X 0.9500 . ?
C00X C00W 1.378(8) . ?
C00X C00S 1.398(6) . ?
C00W H00W 0.9500 . ?
C00H H00H 0.9500 . ?
C00H C00L 1.382(7) . ?
C00I H00I 0.9500 . ?
C00I C00Q 1.393(6) . ?
C00I C00D 1.393(6) . ?
C00G H00G 0.9500 . ?
C00G C00R 1.390(6) . ?
C00G C00D 1.394(6) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.383(6) . ?
C00J H00J 0.9500 . ?
C00J C00A 1.398(6) . ?
C00M C00S 1.395(6) . ?
C00M C00T 1.395(6) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.378(7) . ?
C00N C00R 1.374(7) . ?
C00L H00L 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00B 1.386(6) . ?
C00P C011 1.382(7) . ?
C00O H00O 0.9500 . ?
C00O C00C 1.394(6) . ?
C00O C012 1.394(7) . ?
C00S H00S 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00T H00T 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00C 1.406(6) . ?
C00E H00A 0.9900 . ?
C00E H00B 0.9900 . ?
C00E C00D 1.517(5) . ?
C00B H00C 0.9500 . ?
C00B C00A 1.394(6) . ?
C010 H010 0.9500 . ?
C010 C012 1.378(7) . ?
C011 H011 0.9500 . ?
C012 H012 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P003 Pd00 Cl1 96.70(4) . . ?
N005 Pd00 P003 166.78(9) . . ?
N005 Pd00 Cl1 93.91(9) . . ?
C008 Pd00 P003 89.90(11) . . ?
C008 Pd00 N005 81.04(14) . . ?
C008 Pd00 Cl1 168.32(11) . . ?
C00M P003 Pd00 111.53(13) . . ?
C00C P003 Pd00 116.92(14) . . ?
C00C P003 C00M 105.89(19) . . ?
C00C P003 C00A 100.13(19) . . ?
C00A P003 Pd00 114.18(14) . . ?
C00A P003 C00M 107.10(19) . . ?
C007 N005 Pd00 113.0(2) . . ?
C007 N005 C00K 119.3(3) . . ?
C00K N005 Pd00 127.1(3) . . ?
C007 N006 C008 119.5(3) . . ?
C007 N006 C00E 120.9(3) . . ?
C008 N006 C00E 119.6(3) . . ?
N005 C007 N006 114.7(3) . . ?
N005 C007 C009 121.3(4) . . ?
N006 C007 C009 123.9(4) . . ?
O004 C008 Pd00 129.4(3) . . ?
O004 C008 N006 119.1(4) . . ?
N006 C008 Pd00 111.4(3) . . ?
C007 C009 H009 120.9 . . ?
C00H C009 C007 118.3(4) . . ?
C00H C009 H009 120.9 . . ?
C00W C00Z H00Z 119.6 . . ?
C00W C00Z C00T 120.9(5) . . ?
C00T C00Z H00Z 119.6 . . ?
C00J C00V H00V 119.7 . . ?
C00J C00V C011 120.5(5) . . ?
C011 C00V H00V 119.7 . . ?
C00F C00U H00U 119.5 . . ?
C00F C00U C010 121.0(4) . . ?
C010 C00U H00U 119.5 . . ?
C00W C00X H00X 119.7 . . ?
C00W C00X C00S 120.6(5) . . ?
C00S C00X H00X 119.7 . . ?
C00Z C00W H00W 120.2 . . ?
C00X C00W C00Z 119.7(4) . . ?
C00X C00W H00W 120.2 . . ?
C009 C00H H00H 119.7 . . ?
C009 C00H C00L 120.6(4) . . ?
C00L C00H H00H 119.7 . . ?
C00Q C00I H00I 119.8 . . ?
C00D C00I H00I 119.8 . . ?
C00D C00I C00Q 120.3(4) . . ?
C00R C00G H00G 119.7 . . ?
C00R C00G C00D 120.6(4) . . ?
C00D C00G H00G 119.7 . . ?
N005 C00K H00K 118.9 . . ?
N005 C00K C00L 122.2(4) . . ?
C00L C00K H00K 118.9 . . ?
C00V C00J H00J 119.8 . . ?
C00V C00J C00A 120.5(4) . . ?
C00A C00J H00J 119.8 . . ?
C00S C00M P003 121.4(3) . . ?
C00T C00M P003 118.8(4) . . ?
C00T C00M C00S 119.6(4) . . ?
C00Q C00N H00N 119.9 . . ?
C00R C00N H00N 119.9 . . ?
C00R C00N C00Q 120.3(4) . . ?
C00H C00L C00K 118.3(4) . . ?
C00H C00L H00L 120.9 . . ?
C00K C00L H00L 120.9 . . ?
C00B C00P H00P 119.9 . . ?
C011 C00P H00P 119.9 . . ?
C011 C00P C00B 120.2(4) . . ?
C00C C00O H00O 119.8 . . ?
C00C C00O C012 120.5(4) . . ?
C012 C00O H00O 119.8 . . ?
C00X C00S H00S 120.1 . . ?
C00M C00S C00X 119.7(5) . . ?
C00M C00S H00S 120.1 . . ?
C00I C00Q H00Q 120.0 . . ?
C00N C00Q C00I 120.1(4) . . ?
C00N C00Q H00Q 120.0 . . ?
C00G C00R H00R 120.0 . . ?
C00N C00R C00G 120.0(4) . . ?
C00N C00R H00R 120.0 . . ?
C00Z C00T C00M 119.6(5) . . ?
C00Z C00T H00T 120.2 . . ?
C00M C00T H00T 120.2 . . ?
C00U C00F H00F 120.1 . . ?
C00U C00F C00C 119.9(4) . . ?
C00C C00F H00F 120.1 . . ?
N006 C00E H00A 108.9 . . ?
N006 C00E H00B 108.9 . . ?
N006 C00E C00D 113.5(3) . . ?
H00A C00E H00B 107.7 . . ?
C00D C00E H00A 108.9 . . ?
C00D C00E H00B 108.9 . . ?
C00I C00D C00G 118.6(4) . . ?
C00I C00D C00E 120.7(4) . . ?
C00G C00D C00E 120.5(4) . . ?
C00O C00C P003 118.7(3) . . ?
C00O C00C C00F 118.8(4) . . ?
C00F C00C P003 122.0(3) . . ?
C00P C00B H00C 119.8 . . ?
C00P C00B C00A 120.5(4) . . ?
C00A C00B H00C 119.8 . . ?
C00J C00A P003 122.2(3) . . ?
C00B C00A P003 118.8(3) . . ?
C00B C00A C00J 118.7(4) . . ?
C00U C010 H010 120.1 . . ?
C012 C010 C00U 119.9(5) . . ?
C012 C010 H010 120.1 . . ?
C00V C011 H011 120.2 . . ?
C00P C011 C00V 119.7(4) . . ?
C00P C011 H011 120.2 . . ?
C00O C012 H012 120.0 . . ?
C010 C012 C00O 120.0(5) . . ?
C010 C012 H012 120.0 . . ?

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
Pd00 P003 C00M C00S 90.5(3) . . . . ?
Pd00 P003 C00M C00T -83.5(3) . . . . ?
Pd00 P003 C00C C00O -31.3(4) . . . . ?
Pd00 P003 C00C C00F 156.8(3) . . . . ?
Pd00 P003 C00A C00J -159.3(3) . . . . ?
Pd00 P003 C00A C00B 27.2(4) . . . . ?
Pd00 N005 C007 N006 5.6(4) . . . . ?
Pd00 N005 C007 C009 -174.3(3) . . . . ?
Pd00 N005 C00K C00L 171.1(3) . . . . ?
P003 C00M C00S C00X -174.6(3) . . . . ?
P003 C00M C00T C00Z 175.3(3) . . . . ?
N005 C007 C009 C00H 2.6(6) . . . . ?
N005 C00K C00L C00H 1.1(6) . . . . ?
N006 C007 C009 C00H -177.2(4) . . . . ?
N006 C00E C00D C00I 42.5(5) . . . . ?
N006 C00E C00D C00G -142.6(4) . . . . ?
C007 N005 C00K C00L 0.9(6) . . . . ?
C007 N006 C008 Pd00 2.6(4) . . . . ?
C007 N006 C008 O004 178.9(3) . . . . ?
C007 N006 C00E C00D 79.7(4) . . . . ?
C007 C009 C00H C00L -0.6(6) . . . . ?
C008 N006 C007 N005 -5.6(5) . . . . ?
C008 N006 C007 C009 174.3(3) . . . . ?
C008 N006 C00E C00D -98.7(4) . . . . ?
C009 C00H C00L C00K -1.2(6) . . . . ?
C00V C00J C00A P003 -175.1(4) . . . . ?
C00V C00J C00A C00B -1.7(7) . . . . ?
C00U C00F C00C P003 172.7(4) . . . . ?
C00U C00F C00C C00O 0.8(7) . . . . ?
C00U C010 C012 C00O 1.4(8) . . . . ?
C00W C00Z C00T C00M -0.7(7) . . . . ?
C00W C00X C00S C00M -0.5(7) . . . . ?
C00K N005 C007 N006 177.1(3) . . . . ?
C00K N005 C007 C009 -2.8(5) . . . . ?
C00J C00V C011 C00P 0.5(8) . . . . ?
C00M P003 C00C C00O -156.2(3) . . . . ?
C00M P003 C00C C00F 31.8(4) . . . . ?
C00M P003 C00A C00J -35.3(4) . . . . ?
C00M P003 C00A C00B 151.2(3) . . . . ?
C00P C00B C00A P003 175.3(3) . . . . ?
C00P C00B C00A C00J 1.6(7) . . . . ?
C00S C00X C00W C00Z 1.0(7) . . . . ?
C00S C00M C00T C00Z 1.2(6) . . . . ?
C00Q C00I C00D C00G -1.7(6) . . . . ?
C00Q C00I C00D C00E 173.3(4) . . . . ?
C00Q C00N C00R C00G -1.4(7) . . . . ?
C00R C00G C00D C00I 2.3(6) . . . . ?
C00R C00G C00D C00E -172.7(4) . . . . ?
C00R C00N C00Q C00I 2.0(7) . . . . ?
C00T C00Z C00W C00X -0.4(7) . . . . ?
C00T C00M C00S C00X -0.6(6) . . . . ?
C00F C00U C010 C012 -1.5(8) . . . . ?
C00E N006 C007 N005 176.0(3) . . . . ?
C00E N006 C007 C009 -4.1(5) . . . . ?
C00E N006 C008 Pd00 -179.0(3) . . . . ?
C00E N006 C008 O004 -2.6(5) . . . . ?
C00D C00I C00Q C00N -0.4(7) . . . . ?
C00D C00G C00R C00N -0.8(7) . . . . ?
C00C P003 C00M C00S -141.3(3) . . . . ?
C00C P003 C00M C00T 44.7(4) . . . . ?
C00C P003 C00A C00J 74.9(4) . . . . ?
C00C P003 C00A C00B -98.5(4) . . . . ?
C00C C00O C012 C010 -0.3(7) . . . . ?
C00B C00P C011 C00V -0.6(8) . . . . ?
C00A P003 C00M C00S -35.1(4) . . . . ?
C00A P003 C00M C00T 150.9(3) . . . . ?
C00A P003 C00C C00O 92.6(4) . . . . ?
C00A P003 C00C C00F -79.4(4) . . . . ?
C010 C00U C00F C00C 0.4(8) . . . . ?
C011 C00V C00J C00A 0.6(8) . . . . ?
C011 C00P C00B C00A -0.4(7) . . . . ?
C012 C00O C00C P003 -173.0(4) . . . . ?
C012 C00O C00C C00F -0.8(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 208 electrons were 
found in a volume of 812Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O2] per Asymmetric Unit 
which account for 192 electrons 
per unit cell.
;
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 -0.558 0.000 0.500 406.2 103.5 '2 EtOAc'
2 -0.590 0.500 1.000 406.2 103.5 '2 EtOAc'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
