# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_b20240073_cg147remdumo3
_database_code_depnum_ccdc_archive 'CCDC 2386321'
loop_
_audit_author_name
_audit_author_address
'Leire San Felices'
;Universidad del Pais Vasco
Spain
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-24
_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         'C50 H52 N2 O8 Pd2'
_chemical_formula_sum            'C50 H52 N2 O8 Pd2'
_chemical_formula_weight         1021.73
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H26NO4Pd
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'
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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   22.8188(9)
_cell_length_b                   11.1547(4)
_cell_length_c                   8.7813(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.734(3)
_cell_angle_gamma                90.0
_cell_volume                     2234.98(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7337
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      29.9730
_cell_measurement_theta_min      2.3150
_cell_oxdiff_angle_alpha         90.111(4)
_cell_oxdiff_angle_beta          90.716(3)
_cell_oxdiff_angle_gamma         89.948(4)
_cell_oxdiff_length_a            22.8117(10)
_cell_oxdiff_length_b            11.1546(6)
_cell_oxdiff_length_c            8.7840(4)
_cell_oxdiff_measurement_reflns_used 7251
_cell_oxdiff_volume              2234.98(18)
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1044
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-25 3 -7 0.1007
3 15 2 0.0952
11 14 4 0.0909
-2 -15 -2 0.0816
-17 -11 -6 0.0802
-25 -2 -8 0.0963
10 13 -6 0.1257
20 1 -10 0.1007
15 -12 -6 0.0941
-20 1 10 0.0067
21 -9 6 0.1467

_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.113
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-24.9740 2.9788 -7.0089 0.8277 0.4715 0.2484
2.9975 14.9835 1.9958 -0.1983 -0.1191 0.9427
10.9900 13.9899 3.9985 -0.4452 -0.2772 0.8601
-1.9975 -14.9833 -1.9956 0.1859 0.0907 -0.9457
-16.9820 -10.9987 -6.0017 0.6659 0.3657 -0.6573
-24.9720 -2.0161 -8.0075 0.9063 0.4725 -0.0697
10.0251 12.9738 -6.0065 0.3127 -0.5542 0.7755
20.0354 0.9853 -10.0023 0.4968 -0.8855 -0.0223
15.0173 -11.9909 -5.9961 0.2713 -0.5355 -0.8180
-20.0348 1.0120 10.0015 -0.4984 0.8726 0.1486
20.9757 -8.9731 6.0100 -0.6989 -0.3507 -0.6174

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9641
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  92.00   0.50   30.00    --   15.58   8.00 172.00  328
  2  ω    -21.00  28.00   0.50   30.00    --  -14.95 -99.00-120.00   98
  3  ω     -4.00  52.00   0.50   30.00    --   15.58  57.00-150.00  112
  4  ω     53.00  90.00   0.50   30.00    --   15.58-178.00 -60.00   74
  5  ω     14.00  53.00   0.50   30.00    --  -14.95  57.00 120.00   78
  6  ω    -40.00   6.00   0.50   30.00    --  -14.95  57.00 120.00   92
  7  ω    -70.00 -22.00   0.50   30.00    --  -14.95 -57.00 -30.00   96
  8  ω    -84.00 -55.00   0.50   30.00    --  -14.95 -57.00-150.00   58
  9  ω    -26.00   6.00   0.50   30.00    --  -14.95 -57.00-150.00   64
 10  ω     51.00 102.00   0.50   30.00    --   15.58 178.00 120.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0123429000
_diffrn_orient_matrix_UB_12      -0.0008423000
_diffrn_orient_matrix_UB_13      -0.0744760000
_diffrn_orient_matrix_UB_21      -0.0283664000
_diffrn_orient_matrix_UB_22      -0.0064098000
_diffrn_orient_matrix_UB_23      0.0310748000
_diffrn_orient_matrix_UB_31      -0.0030599000
_diffrn_orient_matrix_UB_32      0.0632161000
_diffrn_orient_matrix_UB_33      0.0023313000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.826
_reflns_number_gt                3568
_reflns_number_total             4450
_reflns_odcompleteness_completeness 97.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.33a 64-bit (release 26-10-2021))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_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         3.181
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 
;
 Flack x determined using 1356 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0698
_refine_ls_restrained_S_all      1.135
_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)+(0.0821P)²+20.1308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1635
_refine_ls_wR_factor_ref         0.1874
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C8(H8A,H8B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_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
Pd1 Pd 0.47087(4) 0.88979(11) 0.14239(9) 0.0368(3) Uani 1 1 d . . . . .
O1 O 0.4831(5) 0.5955(9) 0.1739(13) 0.053(3) Uani 1 1 d . . . . .
O2 O 0.1052(6) 0.8521(11) -0.5082(18) 0.082(5) Uani 1 1 d . . . . .
O3 O 0.5298(5) 1.0369(9) 0.1849(13) 0.045(2) Uani 1 1 d . . . . .
O4 O 0.4184(6) 1.0194(11) 0.0374(19) 0.052(4) Uani 1 1 d . . . . .
N1 N 0.5181(5) 0.7769(10) 0.2756(13) 0.037(3) Uani 1 1 d . . . . .
C1 C 0.4319(6) 0.6406(14) 0.1017(17) 0.048(3) Uani 1 1 d . . . . .
C2 C 0.3990(6) 0.5480(13) 0.0455(17) 0.045(3) Uani 1 1 d . . . . .
H2 H 0.411186 0.467679 0.062201 0.053 Uiso 1 1 calc R U . . .
C3 C 0.3469(6) 0.5715(13) -0.0371(16) 0.041(3) Uani 1 1 d . . . . .
C4 C 0.3129(6) 0.4678(12) -0.1014(18) 0.044(3) Uani 1 1 d . . . . .
H4A H 0.313686 0.401131 -0.027033 0.053 Uiso 1 1 calc R U . . .
H4B H 0.332049 0.439646 -0.195337 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2487(6) 0.5007(12) -0.1385(17) 0.042(3) Uani 1 1 d . . . . .
H5A H 0.229425 0.434725 -0.195294 0.051 Uiso 1 1 calc R U . . .
H5B H 0.226938 0.514531 -0.043298 0.051 Uiso 1 1 calc R U . . .
C6 C 0.2489(6) 0.6138(11) -0.2343(15) 0.036(3) Uani 1 1 d . . . . .
H6 H 0.275376 0.600418 -0.322580 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1881(6) 0.6469(12) -0.2968(16) 0.039(3) Uani 1 1 d . . . . .
H7 H 0.165429 0.675744 -0.207326 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1485(7) 0.5582(15) -0.3788(18) 0.049(4) Uani 1 1 d . . . . .
H8A H 0.132356 0.498097 -0.307824 0.059 Uiso 1 1 calc R U . . .
H8B H 0.169249 0.516629 -0.461872 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1000(7) 0.6433(15) -0.442(2) 0.055(4) Uani 1 1 d . . . . .
H9 H 0.060406 0.623062 -0.464687 0.067 Uiso 1 1 calc R U . . .
C10 C 0.1278(8) 0.7622(16) -0.4592(18) 0.057(4) Uani 1 1 d . . . . .
C11 C 0.1926(6) 0.7567(13) -0.4067(17) 0.044(3) Uani 1 1 d . . . . .
C12 C 0.2168(6) 0.8664(16) -0.3226(18) 0.052(5) Uani 1 1 d . . . . .
H12A H 0.188229 0.893574 -0.245988 0.063 Uiso 1 1 calc R U . . .
H12B H 0.222914 0.932581 -0.395737 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2757(6) 0.8340(12) -0.2426(18) 0.042(3) Uani 1 1 d . . . . .
H13A H 0.305883 0.821931 -0.321197 0.051 Uiso 1 1 calc R U . . .
H13B H 0.288328 0.902405 -0.178280 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2726(6) 0.7206(11) -0.1426(15) 0.036(3) Uani 1 1 d . . . . .
H14 H 0.243044 0.737653 -0.062321 0.043 Uiso 1 1 calc R U . . .
C15 C 0.3303(6) 0.6905(12) -0.0582(14) 0.035(3) Uani 1 1 d . . . . .
C16 C 0.3647(5) 0.7801(10) 0.0040(13) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.350511 0.860038 -0.001978 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4206(8) 0.7607(16) 0.077(3) 0.043(5) Uani 1 1 d . . . . .
C18 C 0.5180(6) 0.6597(13) 0.2683(17) 0.043(3) Uani 1 1 d . . . . .
C19 C 0.5551(6) 0.8279(13) 0.3825(15) 0.042(3) Uani 1 1 d . . . . .
H19 H 0.555265 0.912644 0.392759 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5912(6) 0.7624(15) 0.4736(16) 0.049(4) Uani 1 1 d . . . . .
H20 H 0.616468 0.801023 0.545117 0.058 Uiso 1 1 calc R U . . .
C21 C 0.5910(7) 0.6406(15) 0.4616(19) 0.050(4) Uani 1 1 d . . . . .
H21 H 0.616038 0.593944 0.525307 0.060 Uiso 1 1 calc R U . . .
C22 C 0.5553(6) 0.5864(15) 0.3597(18) 0.047(3) Uani 1 1 d . . . . .
H22 H 0.555047 0.501644 0.349236 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2277(7) 0.7294(16) -0.5501(18) 0.057(4) Uani 1 1 d . . . . .
H23A H 0.269497 0.724396 -0.523619 0.086 Uiso 1 1 calc R U . . .
H23B H 0.221515 0.793511 -0.624898 0.086 Uiso 1 1 calc R U . . .
H23C H 0.214642 0.652998 -0.593606 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5670(6) 1.0677(13) 0.0911(15) 0.039(3) Uani 1 1 d . . . . .
C25 C 0.6022(9) 1.1791(16) 0.123(2) 0.067(5) Uani 1 1 d . . . . .
H25A H 0.641871 1.156647 0.156307 0.101 Uiso 1 1 calc R U . . .
H25B H 0.583371 1.225632 0.203402 0.101 Uiso 1 1 calc R U . . .
H25C H 0.604376 1.227609 0.030270 0.101 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd1 2.8477(17) 2_655 ?
Pd1 O3 2.152(10) . ?
Pd1 O4 2.085(13) . ?
Pd1 N1 2.021(12) . ?
Pd1 C17 1.925(19) . ?
O1 C1 1.414(17) . ?
O1 C18 1.349(19) . ?
O2 C10 1.205(19) . ?
O3 C24 1.239(18) . ?
O4 C24 1.30(2) 2_655 ?
N1 C18 1.310(19) . ?
N1 C19 1.378(18) . ?
C1 C2 1.37(2) . ?
C1 C17 1.38(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.410(19) . ?
C3 C4 1.50(2) . ?
C3 C15 1.393(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.54(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(18) . ?
C6 H6 1.0000 . ?
C6 C7 1.531(19) . ?
C6 C14 1.533(18) . ?
C7 H7 1.0000 . ?
C7 C8 1.52(2) . ?
C7 C11 1.564(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.56(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.48(2) . ?
C10 C11 1.55(2) . ?
C11 C12 1.53(2) . ?
C11 C23 1.53(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.553(18) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.543(19) . ?
C14 H14 1.0000 . ?
C14 C15 1.540(17) . ?
C15 C16 1.381(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.44(2) . ?
C18 C22 1.42(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.36(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.36(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.35(2) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.51(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
O3 Pd1 Pd1 81.6(3) . 2_655 ?
O4 Pd1 Pd1 83.3(5) . 2_655 ?
O4 Pd1 O3 84.3(5) . . ?
N1 Pd1 Pd1 104.9(3) . 2_655 ?
N1 Pd1 O3 92.7(4) . . ?
N1 Pd1 O4 170.9(6) . . ?
C17 Pd1 Pd1 91.3(6) . 2_655 ?
C17 Pd1 O3 172.7(8) . . ?
C17 Pd1 O4 92.9(5) . . ?
C17 Pd1 N1 91.0(7) . . ?
C18 O1 C1 124.4(12) . . ?
C24 O3 Pd1 121.9(9) . . ?
C24 O4 Pd1 121.4(12) 2_655 . ?
C18 N1 Pd1 126.4(10) . . ?
C18 N1 C19 116.5(13) . . ?
C19 N1 Pd1 117.0(10) . . ?
C2 C1 O1 109.9(13) . . ?
C2 C1 C17 125.2(15) . . ?
C17 C1 O1 124.6(15) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.1(13) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 118.6(12) . . ?
C15 C3 C2 118.2(13) . . ?
C15 C3 C4 123.2(12) . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
C3 C4 C5 112.4(12) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C4 C5 H5A 110.1 . . ?
C4 C5 H5B 110.1 . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 C4 107.8(11) . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C5 C6 H6 108.2 . . ?
C5 C6 C7 113.0(11) . . ?
C5 C6 C14 111.0(11) . . ?
C7 C6 H6 108.2 . . ?
C7 C6 C14 108.2(10) . . ?
C14 C6 H6 108.2 . . ?
C6 C7 H7 105.8 . . ?
C6 C7 C11 110.1(11) . . ?
C8 C7 C6 123.0(12) . . ?
C8 C7 H7 105.8 . . ?
C8 C7 C11 105.2(11) . . ?
C11 C7 H7 105.8 . . ?
C7 C8 H8A 111.6 . . ?
C7 C8 H8B 111.6 . . ?
C7 C8 C9 100.8(13) . . ?
H8A C8 H8B 109.4 . . ?
C9 C8 H8A 111.6 . . ?
C9 C8 H8B 111.6 . . ?
C8 C9 H9 126.9 . . ?
C10 C9 C8 106.2(13) . . ?
C10 C9 H9 126.9 . . ?
O2 C10 C9 126.9(16) . . ?
O2 C10 C11 123.0(15) . . ?
C9 C10 C11 110.2(13) . . ?
C10 C11 C7 98.3(12) . . ?
C12 C11 C7 110.9(12) . . ?
C12 C11 C10 116.7(13) . . ?
C12 C11 C23 111.5(12) . . ?
C23 C11 C7 113.0(12) . . ?
C23 C11 C10 105.7(12) . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
C11 C12 C13 109.7(13) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.7(12) . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C6 C14 C13 110.9(10) . . ?
C6 C14 H14 106.4 . . ?
C6 C14 C15 112.1(10) . . ?
C13 C14 H14 106.4 . . ?
C15 C14 C13 114.0(11) . . ?
C15 C14 H14 106.4 . . ?
C3 C15 C14 120.1(12) . . ?
C16 C15 C3 119.1(12) . . ?
C16 C15 C14 120.8(11) . . ?
C15 C16 H16 117.8 . . ?
C15 C16 C17 124.4(12) . . ?
C17 C16 H16 117.8 . . ?
C1 C17 Pd1 124.8(14) . . ?
C1 C17 C16 112.3(15) . . ?
C16 C17 Pd1 122.8(12) . . ?
O1 C18 C22 112.7(13) . . ?
N1 C18 O1 124.1(13) . . ?
N1 C18 C22 123.1(14) . . ?
N1 C19 H19 118.6 . . ?
C20 C19 N1 122.8(14) . . ?
C20 C19 H19 118.6 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.3(14) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.1(15) . . ?
C22 C21 H21 120.0 . . ?
C18 C22 H22 121.0 . . ?
C21 C22 C18 118.0(15) . . ?
C21 C22 H22 121.0 . . ?
C11 C23 H23A 109.5 . . ?
C11 C23 H23B 109.5 . . ?
C11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 O4 130.4(14) . 2_655 ?
O3 C24 C25 118.3(13) . . ?
O4 C24 C25 111.3(14) 2_655 . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O3 C24 O4 -5(2) . . . 2_655 ?
Pd1 O3 C24 C25 173.9(12) . . . . ?
Pd1 N1 C18 O1 -4(2) . . . . ?
Pd1 N1 C18 C22 175.9(10) . . . . ?
Pd1 N1 C19 C20 -176.7(11) . . . . ?
O1 C1 C2 C3 -177.4(13) . . . . ?
O1 C1 C17 Pd1 -2(3) . . . . ?
O1 C1 C17 C16 -178.9(14) . . . . ?
O1 C18 C22 C21 -178.1(14) . . . . ?
O2 C10 C11 C7 156.6(17) . . . . ?
O2 C10 C11 C12 38(2) . . . . ?
O2 C10 C11 C23 -87(2) . . . . ?
N1 C18 C22 C21 2(2) . . . . ?
N1 C19 C20 C21 -1(2) . . . . ?
C1 O1 C18 N1 -18(2) . . . . ?
C1 O1 C18 C22 162.3(13) . . . . ?
C1 C2 C3 C4 178.0(14) . . . . ?
C1 C2 C3 C15 0(2) . . . . ?
C2 C1 C17 Pd1 -174.5(14) . . . . ?
C2 C1 C17 C16 9(3) . . . . ?
C2 C3 C4 C5 160.3(13) . . . . ?
C2 C3 C15 C14 -177.8(12) . . . . ?
C2 C3 C15 C16 -0.9(19) . . . . ?
C3 C4 C5 C6 50.9(16) . . . . ?
C3 C15 C16 C17 7(2) . . . . ?
C4 C3 C15 C14 4(2) . . . . ?
C4 C3 C15 C16 -179.3(13) . . . . ?
C4 C5 C6 C7 172.3(12) . . . . ?
C4 C5 C6 C14 -65.9(15) . . . . ?
C5 C6 C7 C8 -49.8(18) . . . . ?
C5 C6 C7 C11 -174.6(12) . . . . ?
C5 C6 C14 C13 177.1(11) . . . . ?
C5 C6 C14 C15 48.3(15) . . . . ?
C6 C7 C8 C9 -169.8(13) . . . . ?
C6 C7 C11 C10 175.9(11) . . . . ?
C6 C7 C11 C12 -61.3(15) . . . . ?
C6 C7 C11 C23 64.8(15) . . . . ?
C6 C14 C15 C3 -16.8(17) . . . . ?
C6 C14 C15 C16 166.4(11) . . . . ?
C7 C6 C14 C13 -58.4(14) . . . . ?
C7 C6 C14 C15 172.8(10) . . . . ?
C7 C8 C9 C10 26.6(17) . . . . ?
C7 C11 C12 C13 54.0(16) . . . . ?
C8 C7 C11 C10 41.4(14) . . . . ?
C8 C7 C11 C12 164.2(12) . . . . ?
C8 C7 C11 C23 -69.7(15) . . . . ?
C8 C9 C10 O2 178.3(18) . . . . ?
C8 C9 C10 C11 -0.9(19) . . . . ?
C9 C10 C11 C7 -24.1(16) . . . . ?
C9 C10 C11 C12 -142.6(14) . . . . ?
C9 C10 C11 C23 92.7(16) . . . . ?
C10 C11 C12 C13 165.4(13) . . . . ?
C11 C7 C8 C9 -42.8(15) . . . . ?
C11 C12 C13 C14 -51.5(17) . . . . ?
C12 C13 C14 C6 54.4(16) . . . . ?
C12 C13 C14 C15 -177.9(12) . . . . ?
C13 C14 C15 C3 -144.0(13) . . . . ?
C13 C14 C15 C16 39.2(17) . . . . ?
C14 C6 C7 C8 -173.1(13) . . . . ?
C14 C6 C7 C11 62.1(14) . . . . ?
C14 C15 C16 C17 -176.5(14) . . . . ?
C15 C3 C4 C5 -21(2) . . . . ?
C15 C16 C17 Pd1 173.0(11) . . . . ?
C15 C16 C17 C1 -10(2) . . . . ?
C17 C1 C2 C3 -4(3) . . . . ?
C18 O1 C1 C2 -165.0(13) . . . . ?
C18 O1 C1 C17 22(2) . . . . ?
C18 N1 C19 C20 2(2) . . . . ?
C19 N1 C18 O1 177.7(13) . . . . ?
C19 N1 C18 C22 -3(2) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C20 C21 C22 C18 -1(2) . . . . ?
C23 C11 C12 C13 -72.9(15) . . . . ?

_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 2.772
_oxdiff_exptl_absorpt_empirical_full_min 0.514
