# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p21n_a
_database_code_depnum_ccdc_archive 'CCDC 2331326'
loop_
_audit_author_name
_audit_author_address
'Dae Young Bae'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2026-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-08-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H40 N5 Pd, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C32 H46 F12 N7 P2 Pd'
_chemical_formula_weight         925.10
_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'
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                   18.4894(4)
_cell_length_b                   10.4350(2)
_cell_length_c                   20.2727(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.9980(10)
_cell_angle_gamma                90
_cell_volume                     3882.21(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    68727
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.535
_cell_measurement_theta_min      2.245
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.838
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0922 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.9268.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            153495
_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         30.566
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10821
_reflns_number_total             11891
_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 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         11891
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+2.9813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0595
_refine_ls_wR_factor_ref         0.0617
_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 Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C15(H15A,H15B), C8(H8A,H8B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C6(H6), C13(H13), C12(H12)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C18(H18A,H18B,
 H18C), C9(H9A,H9B,H9C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C24(H24A,
 H24B,H24C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.75231(2) 0.29097(2) 0.50761(2) 0.01139(3) Uani 1 1 d . . . . .
P2 P 0.45038(2) 0.19323(4) 0.38841(2) 0.01891(7) Uani 1 1 d . . . . .
P1 P 0.61445(2) 0.36052(4) 0.15371(2) 0.02350(8) Uani 1 1 d . . . . .
F7 F 0.52955(5) 0.14820(10) 0.42134(5) 0.02642(19) Uani 1 1 d . . . . .
F9 F 0.44406(6) 0.06867(9) 0.34198(5) 0.0305(2) Uani 1 1 d . . . . .
F12 F 0.45615(5) 0.31871(10) 0.43480(5) 0.0291(2) Uani 1 1 d . . . . .
F11 F 0.41441(5) 0.11606(10) 0.44443(5) 0.0307(2) Uani 1 1 d . . . . .
F8 F 0.48624(6) 0.26998(10) 0.33242(5) 0.0311(2) Uani 1 1 d . . . . .
F10 F 0.37076(5) 0.23863(11) 0.35580(5) 0.0323(2) Uani 1 1 d . . . . .
F4 F 0.54913(6) 0.26466(11) 0.16196(6) 0.0365(2) Uani 1 1 d . . . . .
F3 F 0.60934(8) 0.32441(11) 0.07624(5) 0.0439(3) Uani 1 1 d . . . . .
F2 F 0.67044(6) 0.24279(12) 0.16887(6) 0.0429(3) Uani 1 1 d . . . . .
N1 N 0.79168(6) 0.37922(10) 0.59320(5) 0.01319(19) Uani 1 1 d . . . . .
F1 F 0.68092(8) 0.45483(13) 0.14405(7) 0.0536(3) Uani 1 1 d . . . . .
N5 N 0.71333(6) 0.19869(11) 0.41863(6) 0.0166(2) Uani 1 1 d . . . . .
N4 N 0.65079(6) 0.24463(12) 0.54497(6) 0.0172(2) Uani 1 1 d . . . . .
F5 F 0.55961(8) 0.47542(12) 0.13551(8) 0.0604(4) Uani 1 1 d . . . . .
F6 F 0.62211(10) 0.39333(15) 0.22988(6) 0.0647(4) Uani 1 1 d . . . . .
N2 N 0.73018(6) 0.51384(11) 0.48510(5) 0.01323(19) Uani 1 1 d . . . . .
N3 N 0.83507(6) 0.13261(11) 0.55614(6) 0.0144(2) Uani 1 1 d . . . . .
C1 C 0.84402(7) 0.33732(12) 0.47451(6) 0.0132(2) Uani 1 1 d . . . . .
C5 C 0.96816(7) 0.39459(13) 0.41845(7) 0.0168(2) Uani 1 1 d . . . . .
C2 C 0.85515(7) 0.46368(12) 0.45711(6) 0.0135(2) Uani 1 1 d . . . . .
C11 C 0.86004(8) 0.37010(14) 0.69950(7) 0.0188(3) Uani 1 1 d . . . . .
H11 H 0.893279 0.326550 0.731264 0.023 Uiso 1 1 calc R U . . .
C3 C 0.80408(7) 0.56627(12) 0.47558(6) 0.0140(2) Uani 1 1 d . . . . .
H3A H 0.798423 0.632146 0.440183 0.017 Uiso 1 1 calc R U . . .
H3B H 0.825578 0.608234 0.517205 0.017 Uiso 1 1 calc R U . . .
C10 C 0.84071(7) 0.31856(12) 0.63667(6) 0.0146(2) Uani 1 1 d . . . . .
C7 C 0.89476(7) 0.24105(13) 0.47080(7) 0.0150(2) Uani 1 1 d . . . . .
C4 C 0.91793(7) 0.49097(13) 0.42776(7) 0.0161(2) Uani 1 1 d . . . . .
H4 H 0.926571 0.576030 0.413972 0.019 Uiso 1 1 calc R U . . .
C15 C 0.71098(7) 0.55269(13) 0.55152(6) 0.0158(2) Uani 1 1 d . . . . .
H15A H 0.660538 0.525197 0.555913 0.019 Uiso 1 1 calc R U . . .
H15B H 0.713102 0.647206 0.555502 0.019 Uiso 1 1 calc R U . . .
C8 C 0.88055(7) 0.11250(13) 0.50047(7) 0.0166(2) Uani 1 1 d . . . . .
H8A H 0.854510 0.056134 0.466158 0.020 Uiso 1 1 calc R U . . .
H8B H 0.927249 0.071026 0.517579 0.020 Uiso 1 1 calc R U . . .
C23 C 0.66022(8) 0.69807(13) 0.42702(7) 0.0192(3) Uani 1 1 d . . . . .
H23A H 0.641805 0.724311 0.468292 0.029 Uiso 1 1 calc R U . . .
H23B H 0.624432 0.720292 0.389031 0.029 Uiso 1 1 calc R U . . .
H23C H 0.706211 0.742413 0.423051 0.029 Uiso 1 1 calc R U . . .
C14 C 0.76268(7) 0.49332(12) 0.60654(6) 0.0145(2) Uani 1 1 d . . . . .
C6 C 0.95732(7) 0.27089(13) 0.44180(7) 0.0171(2) Uani 1 1 d . . . . .
H6 H 0.992885 0.206526 0.437888 0.021 Uiso 1 1 calc R U . . .
C25 C 0.59560(7) 0.21844(13) 0.56073(6) 0.0156(2) Uani 1 1 d . . . . .
N7 N 0.32887(10) 0.71799(15) 0.27623(8) 0.0365(3) Uani 1 1 d . . . . .
C13 C 0.78160(7) 0.55014(13) 0.66815(7) 0.0178(2) Uani 1 1 d . . . . .
H13 H 0.761943 0.630990 0.678113 0.021 Uiso 1 1 calc R U . . .
C19 C 0.74758(8) -0.04478(14) 0.52538(7) 0.0209(3) Uani 1 1 d . . . . .
H19A H 0.727582 -0.125120 0.540456 0.031 Uiso 1 1 calc R U . . .
H19B H 0.770959 -0.060863 0.485311 0.031 Uiso 1 1 calc R U . . .
H19C H 0.708139 0.017563 0.515319 0.031 Uiso 1 1 calc R U . . .
C16 C 0.87867(7) 0.20396(13) 0.61122(7) 0.0161(2) Uani 1 1 d . . . . .
H16A H 0.924552 0.233184 0.595500 0.019 Uiso 1 1 calc R U . . .
H16B H 0.891796 0.144124 0.648665 0.019 Uiso 1 1 calc R U . . .
C17 C 0.80378(7) 0.00831(12) 0.58001(7) 0.0167(2) Uani 1 1 d . . . . .
C12 C 0.82988(8) 0.48641(14) 0.71500(7) 0.0193(3) Uani 1 1 d . . . . .
H12 H 0.842281 0.522724 0.757861 0.023 Uiso 1 1 calc R U . . .
C21 C 0.67310(7) 0.55227(13) 0.42808(7) 0.0156(2) Uani 1 1 d . . . . .
C22 C 0.60153(7) 0.48277(14) 0.43470(7) 0.0207(3) Uani 1 1 d . . . . .
H22A H 0.582338 0.511611 0.475168 0.031 Uiso 1 1 calc R U . . .
H22B H 0.610267 0.390170 0.437223 0.031 Uiso 1 1 calc R U . . .
H22C H 0.566126 0.501994 0.395961 0.031 Uiso 1 1 calc R U . . .
C27 C 0.68298(8) 0.14928(13) 0.37350(7) 0.0187(3) Uani 1 1 d . . . . .
C18 C 0.76548(8) 0.03632(14) 0.64138(7) 0.0197(3) Uani 1 1 d . . . . .
H18A H 0.732137 0.108869 0.632085 0.030 Uiso 1 1 calc R U . . .
H18B H 0.801938 0.057389 0.679043 0.030 Uiso 1 1 calc R U . . .
H18C H 0.737882 -0.039389 0.652238 0.030 Uiso 1 1 calc R U . . .
C9 C 1.03394(8) 0.42647(15) 0.38455(8) 0.0229(3) Uani 1 1 d . . . . .
H9A H 1.018139 0.461141 0.340207 0.034 Uiso 1 1 calc R U . . .
H9B H 1.062773 0.348689 0.380503 0.034 Uiso 1 1 calc R U . . .
H9C H 1.063720 0.490323 0.410872 0.034 Uiso 1 1 calc R U . . .
C20 C 0.86417(8) -0.09207(14) 0.59670(8) 0.0227(3) Uani 1 1 d . . . . .
H20A H 0.844465 -0.165663 0.618668 0.034 Uiso 1 1 calc R U . . .
H20B H 0.904238 -0.054017 0.626403 0.034 Uiso 1 1 calc R U . . .
H20C H 0.882292 -0.120484 0.555653 0.034 Uiso 1 1 calc R U . . .
C26 C 0.52477(8) 0.18811(15) 0.58065(7) 0.0217(3) Uani 1 1 d . . . . .
H26A H 0.507787 0.105974 0.561061 0.032 Uiso 1 1 calc R U . . .
H26B H 0.489960 0.255638 0.565119 0.032 Uiso 1 1 calc R U . . .
H26C H 0.528730 0.182241 0.629198 0.032 Uiso 1 1 calc R U . . .
N6 N 0.54762(10) 0.7708(2) 0.26678(9) 0.0482(5) Uani 1 1 d . . . . .
C24 C 0.69997(8) 0.51156(14) 0.36268(7) 0.0199(3) Uani 1 1 d . . . . .
H24A H 0.661455 0.526616 0.325829 0.030 Uiso 1 1 calc R U . . .
H24B H 0.712474 0.420268 0.364694 0.030 Uiso 1 1 calc R U . . .
H24C H 0.743179 0.561763 0.355677 0.030 Uiso 1 1 calc R U . . .
C29 C 0.59939(10) 0.76330(18) 0.24176(8) 0.0317(4) Uani 1 1 d . . . . .
C30 C 0.66628(10) 0.75426(19) 0.21092(9) 0.0325(4) Uani 1 1 d . . . . .
H30A H 0.665695 0.818813 0.175752 0.049 Uiso 1 1 calc R U . . .
H30B H 0.669973 0.668637 0.191757 0.049 Uiso 1 1 calc R U . . .
H30C H 0.708224 0.769240 0.244496 0.049 Uiso 1 1 calc R U . . .
C31 C 0.37022(10) 0.63719(16) 0.28369(9) 0.0316(4) Uani 1 1 d . . . . .
C28 C 0.64379(10) 0.08769(18) 0.31526(8) 0.0311(4) Uani 1 1 d . . . . .
H28A H 0.618781 0.152970 0.286118 0.047 Uiso 1 1 calc R U . . .
H28B H 0.607899 0.027664 0.329344 0.047 Uiso 1 1 calc R U . . .
H28C H 0.678345 0.041000 0.291152 0.047 Uiso 1 1 calc R U . . .
C32 C 0.42233(13) 0.5325(2) 0.29449(12) 0.0500(6) Uani 1 1 d . . . . .
H32A H 0.461743 0.545663 0.266966 0.075 Uiso 1 1 calc R U . . .
H32B H 0.397705 0.451167 0.282327 0.075 Uiso 1 1 calc R U . . .
H32C H 0.442624 0.530059 0.341441 0.075 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 N1 2.0201(11) . ?
Pd1 N5 2.0937(11) . ?
Pd1 N4 2.1626(12) . ?
Pd1 N2 2.3955(11) . ?
Pd1 N3 2.3819(11) . ?
Pd1 C1 1.9588(12) . ?
P2 F7 1.6034(10) . ?
P2 F9 1.6008(10) . ?
P2 F12 1.6081(10) . ?
P2 F11 1.6016(10) . ?
P2 F8 1.5977(10) . ?
P2 F10 1.6099(10) . ?
P1 F4 1.5927(11) . ?
P1 F3 1.6066(11) . ?
P1 F2 1.6118(12) . ?
P1 F1 1.6050(12) . ?
P1 F5 1.5845(13) . ?
P1 F6 1.5711(12) . ?
N1 C10 1.3433(16) . ?
N1 C14 1.3467(17) . ?
N5 C27 1.1370(18) . ?
N4 C25 1.1392(18) . ?
N2 C3 1.5060(16) . ?
N2 C15 1.4900(16) . ?
N2 C21 1.5209(16) . ?
N3 C8 1.5020(17) . ?
N3 C16 1.4938(17) . ?
N3 C17 1.5231(17) . ?
C1 C2 1.3867(18) . ?
C1 C7 1.3828(18) . ?
C5 C4 1.3973(19) . ?
C5 C6 1.3977(19) . ?
C5 C9 1.5052(19) . ?
C2 C3 1.5047(18) . ?
C2 C4 1.3966(18) . ?
C11 H11 0.9500 . ?
C11 C10 1.3887(18) . ?
C11 C12 1.388(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C10 C16 1.5090(19) . ?
C7 C8 1.5062(18) . ?
C7 C6 1.3951(18) . ?
C4 H4 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.5105(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C21 1.5397(19) . ?
C14 C13 1.3883(18) . ?
C6 H6 0.9500 . ?
C25 C26 1.4516(19) . ?
N7 C31 1.136(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.527(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.5327(19) . ?
C17 C20 1.5384(19) . ?
C12 H12 0.9500 . ?
C21 C22 1.5292(19) . ?
C21 C24 1.5315(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 C28 1.457(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N6 C29 1.139(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 C30 1.455(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.456(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N1 Pd1 N5 179.02(4) . . ?
N1 Pd1 N4 92.20(4) . . ?
N1 Pd1 N2 75.90(4) . . ?
N1 Pd1 N3 79.36(4) . . ?
N5 Pd1 N4 88.66(4) . . ?
N5 Pd1 N2 104.45(4) . . ?
N5 Pd1 N3 99.97(4) . . ?
N4 Pd1 N2 98.53(4) . . ?
N4 Pd1 N3 103.98(4) . . ?
N3 Pd1 N2 146.97(4) . . ?
C1 Pd1 N1 86.86(5) . . ?
C1 Pd1 N5 92.29(5) . . ?
C1 Pd1 N4 178.58(5) . . ?
C1 Pd1 N2 80.21(5) . . ?
C1 Pd1 N3 76.90(5) . . ?
F7 P2 F12 90.17(5) . . ?
F7 P2 F10 179.64(6) . . ?
F9 P2 F7 90.25(5) . . ?
F9 P2 F12 179.58(6) . . ?
F9 P2 F11 90.11(6) . . ?
F9 P2 F10 89.99(6) . . ?
F12 P2 F10 89.59(6) . . ?
F11 P2 F7 89.67(5) . . ?
F11 P2 F12 89.91(6) . . ?
F11 P2 F10 90.07(6) . . ?
F8 P2 F7 90.34(5) . . ?
F8 P2 F9 89.78(6) . . ?
F8 P2 F12 90.20(6) . . ?
F8 P2 F11 179.89(7) . . ?
F8 P2 F10 89.92(6) . . ?
F4 P1 F3 90.02(7) . . ?
F4 P1 F2 88.79(6) . . ?
F4 P1 F1 178.60(8) . . ?
F3 P1 F2 88.14(7) . . ?
F1 P1 F3 88.81(7) . . ?
F1 P1 F2 90.41(7) . . ?
F5 P1 F4 91.59(7) . . ?
F5 P1 F3 89.43(8) . . ?
F5 P1 F2 177.54(8) . . ?
F5 P1 F1 89.16(8) . . ?
F6 P1 F4 90.70(7) . . ?
F6 P1 F3 177.98(9) . . ?
F6 P1 F2 90.00(8) . . ?
F6 P1 F1 90.44(8) . . ?
F6 P1 F5 92.43(9) . . ?
C10 N1 Pd1 119.50(9) . . ?
C10 N1 C14 122.57(11) . . ?
C14 N1 Pd1 117.70(9) . . ?
C27 N5 Pd1 170.45(11) . . ?
C25 N4 Pd1 175.77(11) . . ?
C3 N2 Pd1 103.92(7) . . ?
C3 N2 C21 111.29(10) . . ?
C15 N2 Pd1 98.39(7) . . ?
C15 N2 C3 109.68(10) . . ?
C15 N2 C21 113.29(10) . . ?
C21 N2 Pd1 119.16(8) . . ?
C8 N3 Pd1 100.19(7) . . ?
C8 N3 C17 112.88(10) . . ?
C16 N3 Pd1 102.95(7) . . ?
C16 N3 C8 109.32(10) . . ?
C16 N3 C17 112.22(10) . . ?
C17 N3 Pd1 118.18(8) . . ?
C2 C1 Pd1 118.91(9) . . ?
C7 C1 Pd1 117.42(9) . . ?
C7 C1 C2 123.66(12) . . ?
C4 C5 C6 119.60(12) . . ?
C4 C5 C9 119.34(12) . . ?
C6 C5 C9 121.05(12) . . ?
C1 C2 C3 119.74(11) . . ?
C1 C2 C4 117.33(12) . . ?
C4 C2 C3 122.70(12) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C12 C11 C10 118.74(13) . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C2 C3 N2 112.34(10) . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
N1 C10 C11 119.80(12) . . ?
N1 C10 C16 117.00(11) . . ?
C11 C10 C16 122.82(12) . . ?
C1 C7 C8 118.22(11) . . ?
C1 C7 C6 117.62(12) . . ?
C6 C7 C8 124.12(12) . . ?
C5 C4 H4 119.6 . . ?
C2 C4 C5 120.76(12) . . ?
C2 C4 H4 119.6 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
N2 C15 C14 110.89(10) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
N3 C8 C7 108.45(10) . . ?
N3 C8 H8A 110.0 . . ?
N3 C8 H8B 110.0 . . ?
C7 C8 H8A 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
N1 C14 C15 116.49(11) . . ?
N1 C14 C13 119.70(12) . . ?
C13 C14 C15 123.81(12) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.62(12) . . ?
C7 C6 H6 119.7 . . ?
N4 C25 C26 178.69(15) . . ?
C14 C13 H13 120.6 . . ?
C14 C13 C12 118.72(13) . . ?
C12 C13 H13 120.6 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
N3 C16 C10 114.80(11) . . ?
N3 C16 H16A 108.6 . . ?
N3 C16 H16B 108.6 . . ?
C10 C16 H16A 108.6 . . ?
C10 C16 H16B 108.6 . . ?
H16A C16 H16B 107.5 . . ?
N3 C17 C19 109.25(11) . . ?
N3 C17 C18 109.05(11) . . ?
N3 C17 C20 110.86(11) . . ?
C19 C17 C18 108.48(11) . . ?
C19 C17 C20 108.90(12) . . ?
C18 C17 C20 110.25(12) . . ?
C11 C12 C13 120.37(13) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
N2 C21 C23 111.29(10) . . ?
N2 C21 C22 109.63(11) . . ?
N2 C21 C24 108.46(10) . . ?
C22 C21 C23 109.62(11) . . ?
C22 C21 C24 108.65(11) . . ?
C24 C21 C23 109.14(11) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C27 C28 179.21(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C29 C30 179.0(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 178.7(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 N1 C10 C11 -170.63(10) . . . . ?
Pd1 N1 C10 C16 16.24(15) . . . . ?
Pd1 N1 C14 C15 -8.39(15) . . . . ?
Pd1 N1 C14 C13 172.24(10) . . . . ?
Pd1 N2 C3 C2 21.97(11) . . . . ?
Pd1 N2 C15 C14 43.64(11) . . . . ?
Pd1 N2 C21 C23 173.00(8) . . . . ?
Pd1 N2 C21 C22 51.56(13) . . . . ?
Pd1 N2 C21 C24 -66.93(12) . . . . ?
Pd1 N3 C8 C7 41.04(11) . . . . ?
Pd1 N3 C16 C10 24.56(12) . . . . ?
Pd1 N3 C17 C19 48.66(13) . . . . ?
Pd1 N3 C17 C18 -69.76(12) . . . . ?
Pd1 N3 C17 C20 168.68(9) . . . . ?
Pd1 C1 C2 C3 11.38(16) . . . . ?
Pd1 C1 C2 C4 -173.99(9) . . . . ?
Pd1 C1 C7 C8 -7.82(16) . . . . ?
Pd1 C1 C7 C6 174.44(10) . . . . ?
N1 C10 C16 N3 -29.28(16) . . . . ?
N1 C14 C13 C12 -0.61(19) . . . . ?
N2 C15 C14 N1 -29.81(16) . . . . ?
N2 C15 C14 C13 149.54(12) . . . . ?
C1 C2 C3 N2 -24.33(16) . . . . ?
C1 C2 C4 C5 -1.90(19) . . . . ?
C1 C7 C8 N3 -28.07(16) . . . . ?
C1 C7 C6 C5 1.0(2) . . . . ?
C2 C1 C7 C8 171.21(12) . . . . ?
C2 C1 C7 C6 -6.5(2) . . . . ?
C11 C10 C16 N3 157.82(12) . . . . ?
C3 N2 C15 C14 -64.48(13) . . . . ?
C3 N2 C21 C23 -66.12(14) . . . . ?
C3 N2 C21 C22 172.44(11) . . . . ?
C3 N2 C21 C24 53.94(13) . . . . ?
C3 C2 C4 C5 172.56(12) . . . . ?
C10 N1 C14 C15 177.15(12) . . . . ?
C10 N1 C14 C13 -2.23(19) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C7 C1 C2 C3 -167.63(12) . . . . ?
C7 C1 C2 C4 7.0(2) . . . . ?
C4 C5 C6 C7 3.7(2) . . . . ?
C4 C2 C3 N2 161.34(12) . . . . ?
C15 N2 C3 C2 126.35(11) . . . . ?
C15 N2 C21 C23 58.03(14) . . . . ?
C15 N2 C21 C22 -63.41(14) . . . . ?
C15 N2 C21 C24 178.09(11) . . . . ?
C15 C14 C13 C12 -179.94(12) . . . . ?
C8 N3 C16 C10 130.40(11) . . . . ?
C8 N3 C17 C19 -67.70(14) . . . . ?
C8 N3 C17 C18 173.88(11) . . . . ?
C8 N3 C17 C20 52.32(15) . . . . ?
C8 C7 C6 C5 -176.65(13) . . . . ?
C14 N1 C10 C11 3.73(19) . . . . ?
C14 N1 C10 C16 -169.39(11) . . . . ?
C14 C13 C12 C11 1.9(2) . . . . ?
C6 C5 C4 C2 -3.3(2) . . . . ?
C6 C7 C8 N3 149.52(13) . . . . ?
C16 N3 C8 C7 -66.67(13) . . . . ?
C16 N3 C17 C19 168.23(11) . . . . ?
C16 N3 C17 C18 49.81(14) . . . . ?
C16 N3 C17 C20 -71.75(14) . . . . ?
C17 N3 C8 C7 167.67(11) . . . . ?
C17 N3 C16 C10 -103.57(12) . . . . ?
C12 C11 C10 N1 -2.3(2) . . . . ?
C12 C11 C10 C16 170.37(12) . . . . ?
C21 N2 C3 C2 -107.48(12) . . . . ?
C21 N2 C15 C14 170.50(10) . . . . ?
C9 C5 C4 C2 177.94(13) . . . . ?
C9 C5 C6 C7 -177.46(13) . . . . ?

_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_l15215
_database_code_depnum_ccdc_archive 'CCDC 2331324'
loop_
_audit_author_name
_audit_author_address
'Dae Young Bae'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2026-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H38 N4 Pd, C2 H3 N, 2(B F4)'
_chemical_formula_sum            'C28 H41 B2 F8 N5 Pd'
_chemical_formula_weight         727.68
_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'
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'
N N 0.0061 0.0033 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1854(10)
_cell_length_b                   13.2252(11)
_cell_length_c                   19.5898(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.091(5)
_cell_angle_gamma                90
_cell_volume                     3048.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.710
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2014/4'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            48647
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.648
_diffrn_reflns_theta_min         1.077
_diffrn_ambient_temperature      100.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.933
_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                5109
_reflns_number_total             6936
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_refine_diff_density_max         7.552
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.207
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         6936
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.063
_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)+(0.1293P)²+12.7743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2208
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9863(10)
 0.0137(10)
2. 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
3. Restrained distances
 C1-H1
 0.95 with sigma of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15A,H15B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C10(H10), C11(H11), C12(H12)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C2S(H2SA,H2SB,H2SC)
;
_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 0.31431(4) 0.41992(3) 0.72339(2) 0.01494(16) Uani 1 1 d . . . . .
N1 N 0.4745(4) 0.4569(4) 0.7479(3) 0.0159(10) Uani 1 1 d . . . . .
N2 N 0.3501(4) 0.4038(4) 0.8394(3) 0.0174(10) Uani 1 1 d . . . . .
N3 N 0.3442(4) 0.3952(4) 0.6186(3) 0.0179(10) Uani 1 1 d . . . . .
N4 N 0.1474(4) 0.3871(4) 0.6963(3) 0.0202(11) Uani 1 1 d . . . . .
C1 C 0.3791(5) 0.2350(5) 0.7378(3) 0.0219(13) Uani 1 1 d D . . . .
H1 H 0.2991(13) 0.240(7) 0.730(4) 0.04(2) Uiso 1 1 d D . . . .
C2 C 0.4344(5) 0.2426(5) 0.6843(3) 0.0208(12) Uani 1 1 d . . . . .
C3 C 0.5528(5) 0.2365(4) 0.7018(3) 0.0193(12) Uani 1 1 d . . . . .
H3 H 0.591084 0.236041 0.665282 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6158(5) 0.2311(5) 0.7726(3) 0.0209(12) Uani 1 1 d . . . . .
C5 C 0.5556(5) 0.2420(5) 0.8244(3) 0.0200(12) Uani 1 1 d . . . . .
H5 H 0.596862 0.245501 0.872750 0.024 Uiso 1 1 calc R U . . .
C6 C 0.4389(6) 0.2477(5) 0.8074(3) 0.0213(13) Uani 1 1 d . . . . .
C7 C 0.3732(6) 0.2905(5) 0.8557(3) 0.0219(13) Uani 1 1 d . . . . .
H7A H 0.417214 0.281976 0.905519 0.026 Uiso 1 1 calc R U . . .
H7B H 0.300329 0.253928 0.848920 0.026 Uiso 1 1 calc R U . . .
C8 C 0.4585(5) 0.4610(5) 0.8671(3) 0.0188(12) Uani 1 1 d . . . . .
H8A H 0.440094 0.530666 0.878913 0.023 Uiso 1 1 calc R U . . .
H8B H 0.502515 0.428462 0.911258 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5307(5) 0.4661(4) 0.8164(3) 0.0161(11) Uani 1 1 d . . . . .
C10 C 0.6462(5) 0.4861(5) 0.8353(3) 0.0191(12) Uani 1 1 d . . . . .
H10 H 0.686045 0.493978 0.883587 0.023 Uiso 1 1 calc R U . . .
C11 C 0.7029(5) 0.4945(5) 0.7826(3) 0.0206(12) Uani 1 1 d . . . . .
H11 H 0.781904 0.509347 0.794572 0.025 Uiso 1 1 calc R U . . .
C12 C 0.6441(5) 0.4811(5) 0.7124(3) 0.0196(12) Uani 1 1 d . . . . .
H12 H 0.682275 0.485475 0.676007 0.024 Uiso 1 1 calc R U . . .
C13 C 0.5282(5) 0.4611(5) 0.6963(3) 0.0170(12) Uani 1 1 d . . . . .
C14 C 0.4548(5) 0.4507(5) 0.6230(3) 0.0189(12) Uani 1 1 d . . . . .
H14A H 0.497677 0.414087 0.594153 0.023 Uiso 1 1 calc R U . . .
H14B H 0.437216 0.519027 0.602329 0.023 Uiso 1 1 calc R U . . .
C15 C 0.3639(6) 0.2799(5) 0.6137(3) 0.0235(13) Uani 1 1 d . . . . .
H15A H 0.289949 0.244160 0.600837 0.028 Uiso 1 1 calc R U . . .
H15B H 0.403791 0.266085 0.576637 0.028 Uiso 1 1 calc R U . . .
C16 C 0.7404(6) 0.2262(5) 0.7907(4) 0.0283(15) Uani 1 1 d . . . . .
H16A H 0.764580 0.155252 0.793983 0.043 Uiso 1 1 calc R U . . .
H16B H 0.771794 0.259713 0.836157 0.043 Uiso 1 1 calc R U . . .
H16C H 0.767960 0.260168 0.753877 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2603(5) 0.4442(5) 0.8761(3) 0.0205(13) Uani 1 1 d . . . . .
C18 C 0.2202(5) 0.5467(5) 0.8441(3) 0.0239(13) Uani 1 1 d . . . . .
H18A H 0.286047 0.591021 0.847938 0.036 Uiso 1 1 calc R U . . .
H18B H 0.169042 0.577035 0.869567 0.036 Uiso 1 1 calc R U . . .
H18C H 0.179838 0.538218 0.794212 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1597(5) 0.3729(5) 0.8651(3) 0.0231(13) Uani 1 1 d . . . . .
H19A H 0.146253 0.340922 0.818538 0.035 Uiso 1 1 calc R U . . .
H19B H 0.091926 0.410971 0.867814 0.035 Uiso 1 1 calc R U . . .
H19C H 0.175801 0.320671 0.901883 0.035 Uiso 1 1 calc R U . . .
C21 C 0.2561(5) 0.4328(5) 0.5508(3) 0.0207(13) Uani 1 1 d . . . . .
C23 C 0.1547(5) 0.3599(5) 0.5293(3) 0.0247(14) Uani 1 1 d . . . . .
H23A H 0.179529 0.296284 0.512434 0.037 Uiso 1 1 calc R U . . .
H23B H 0.095005 0.390481 0.491491 0.037 Uiso 1 1 calc R U . . .
H23C H 0.124793 0.346407 0.570263 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2135(5) 0.5357(6) 0.5668(3) 0.0253(14) Uani 1 1 d . . . . .
H24A H 0.174794 0.528967 0.604629 0.038 Uiso 1 1 calc R U . . .
H24B H 0.160289 0.562414 0.524255 0.038 Uiso 1 1 calc R U . . .
H24C H 0.278023 0.582048 0.582030 0.038 Uiso 1 1 calc R U . . .
C25 C 0.0527(5) 0.3686(5) 0.6781(3) 0.0235(13) Uani 1 1 d . . . . .
C26 C -0.0667(6) 0.3445(7) 0.6532(4) 0.0366(18) Uani 1 1 d . . . . .
H26A H -0.098573 0.377726 0.607641 0.055 Uiso 1 1 calc R U . . .
H26B H -0.106547 0.368425 0.687659 0.055 Uiso 1 1 calc R U . . .
H26C H -0.076056 0.271173 0.647567 0.055 Uiso 1 1 calc R U . . .
C20 C 0.3133(6) 0.4551(6) 0.9561(3) 0.0250(14) Uani 1 1 d . . . A 1
H20A H 0.352012 0.392110 0.974768 0.037 Uiso 1 1 calc R U . A 1
H20B H 0.253395 0.469408 0.979833 0.037 Uiso 1 1 calc R U . A 1
H20C H 0.368289 0.510786 0.964795 0.037 Uiso 1 1 calc R U . A 1
C22 C 0.3090(6) 0.4390(6) 0.4878(3) 0.0278(15) Uani 1 1 d . . . B 1
H22A H 0.357101 0.499298 0.492572 0.042 Uiso 1 1 calc R U . B 1
H22B H 0.248449 0.443029 0.443792 0.042 Uiso 1 1 calc R U . B 1
H22C H 0.355167 0.378557 0.486984 0.042 Uiso 1 1 calc R U . B 1
N1S N 0.1009(8) 0.0955(7) 0.5645(5) 0.060(2) Uani 1 1 d . . . . .
C1S C 0.0295(7) 0.1253(7) 0.5170(5) 0.048(2) Uani 1 1 d . . . . .
C2S C -0.0607(7) 0.1639(9) 0.4613(5) 0.054(2) Uani 1 1 d . . . . .
H2SA H -0.092024 0.109349 0.428064 0.080 Uiso 1 1 calc R U . . .
H2SB H -0.031602 0.217739 0.436375 0.080 Uiso 1 1 calc R U . . .
H2SC H -0.120583 0.191214 0.481101 0.080 Uiso 1 1 calc R U . . .
B1 B 0.6287(6) 0.2612(7) 0.5248(4) 0.0276(17) Uani 1 1 d . . . . .
F1 F 0.5610(3) 0.3337(3) 0.4814(2) 0.0278(9) Uani 1 1 d . . . . .
F2 F 0.5574(3) 0.1843(3) 0.5379(2) 0.0290(9) Uani 1 1 d . . . . .
F3 F 0.6867(4) 0.3067(4) 0.5873(2) 0.0420(12) Uani 1 1 d . . . . .
F4 F 0.7039(4) 0.2185(4) 0.4905(3) 0.0508(14) Uani 1 1 d . . . . .
B2 B 0.0601(7) 0.3932(7) 0.2968(5) 0.0332(18) Uani 1 1 d . . . . .
F5 F 0.0182(5) 0.4148(4) 0.3533(3) 0.0671(18) Uani 1 1 d . . . . .
F6 F 0.1750(4) 0.3714(4) 0.3205(3) 0.0476(12) Uani 1 1 d . . . . .
F7 F 0.0444(4) 0.4733(4) 0.2502(2) 0.0417(11) Uani 1 1 d . . . . .
F8 F 0.0035(5) 0.3079(5) 0.2639(4) 0.075(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
Pd1 N1 1.947(5) . ?
Pd1 N2 2.210(5) . ?
Pd1 N3 2.201(5) . ?
Pd1 N4 2.011(5) . ?
Pd1 C1 2.563(6) . ?
C20a H20A 0.9800 . ?
C20a H20B 0.9800 . ?
C20a H20C 0.9800 . ?
C22a H22A 0.9800 . ?
C22a H22B 0.9800 . ?
C22a H22C 0.9800 . ?
N1 C9 1.343(7) . ?
N1 C13 1.340(7) . ?
N2 C7 1.542(8) . ?
N2 C8 1.496(8) . ?
N2 C17 1.553(8) . ?
N3 C14 1.518(8) . ?
N3 C15 1.551(8) . ?
N3 C21 1.555(8) . ?
N4 C25 1.142(8) . ?
C1 H1 0.949(10) . ?
C1 C2 1.390(9) . ?
C1 C6 1.378(9) . ?
C2 C3 1.395(9) . ?
C2 C15 1.509(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(9) . ?
C4 C5 1.406(8) . ?
C4 C16 1.468(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(9) . ?
C6 C7 1.500(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.490(8) . ?
C9 C10 1.384(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(8) . ?
C13 C14 1.488(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.520(9) . ?
C17 C19 1.517(9) . ?
C17 C20 1.538(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C23 1.538(9) . ?
C21 C24 1.518(9) . ?
C21 C22 1.535(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.445(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N1S C1S 1.165(12) . ?
C1S C2S 1.427(12) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
B1 F1 1.400(9) . ?
B1 F2 1.403(9) . ?
B1 F3 1.382(9) . ?
B1 F4 1.390(9) . ?
B2 F5 1.364(11) . ?
B2 F6 1.386(10) . ?
B2 F7 1.380(10) . ?
B2 F8 1.390(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H20Aa C20a H20B 109.5 . . ?
H20Aa C20a H20C 109.5 . . ?
N1 Pd1 N2 81.59(19) . . ?
N1 Pd1 N3 82.5(2) . . ?
N1 Pd1 N4 177.8(2) . . ?
N1 Pd1 C1 87.3(2) . . ?
N2 Pd1 C1 79.7(2) . . ?
N3 Pd1 N2 155.32(19) . . ?
N3 Pd1 C1 80.8(2) . . ?
N4 Pd1 N2 99.6(2) . . ?
N4 Pd1 N3 97.1(2) . . ?
N4 Pd1 C1 94.8(2) . . ?
H20Ba C20a H20C 109.5 . . ?
H22Aa C22a H22B 109.5 . . ?
H22Aa C22a H22C 109.5 . . ?
H22Ba C22a H22C 109.5 . . ?
C20a C17 N2 110.2(5) . . ?
C22a C21 N3 111.2(5) . . ?
C22a C21 C23 106.8(5) . . ?
C9 N1 Pd1 119.1(4) . . ?
C13 N1 Pd1 118.6(4) . . ?
C13 N1 C9 121.8(5) . . ?
C7 N2 Pd1 106.5(4) . . ?
C7 N2 C17 110.6(4) . . ?
C8 N2 Pd1 104.1(3) . . ?
C8 N2 C7 108.6(5) . . ?
C8 N2 C17 108.7(5) . . ?
C17 N2 Pd1 118.0(4) . . ?
C14 N3 Pd1 103.6(3) . . ?
C14 N3 C15 109.3(5) . . ?
C14 N3 C21 107.4(5) . . ?
C15 N3 Pd1 105.6(4) . . ?
C15 N3 C21 110.2(5) . . ?
C21 N3 Pd1 120.3(4) . . ?
C25 N4 Pd1 177.2(5) . . ?
Pd1 C1 H1 69(5) . . ?
C2 C1 Pd1 92.5(4) . . ?
C2 C1 H1 124(5) . . ?
C6 C1 Pd1 93.5(4) . . ?
C6 C1 H1 114(5) . . ?
C6 C1 C2 120.1(6) . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 C15 116.3(6) . . ?
C3 C2 C15 123.3(6) . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 117.1(6) . . ?
C3 C4 C16 120.4(6) . . ?
C5 C4 C16 122.1(6) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.1(6) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 116.0(6) . . ?
C5 C6 C1 118.7(6) . . ?
C5 C6 C7 123.7(6) . . ?
N2 C7 H7A 109.8 . . ?
N2 C7 H7B 109.8 . . ?
C6 C7 N2 109.6(5) . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
N2 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 N2 113.6(5) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
N1 C9 C8 115.2(5) . . ?
N1 C9 C10 120.2(5) . . ?
C10 C9 C8 124.5(5) . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.0(6) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.9(6) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
N1 C13 C12 120.2(5) . . ?
N1 C13 C14 115.9(5) . . ?
C12 C13 C14 123.8(5) . . ?
N3 C14 H14A 108.8 . . ?
N3 C14 H14B 108.8 . . ?
C13 C14 N3 113.6(5) . . ?
C13 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N3 C15 H15A 109.9 . . ?
N3 C15 H15B 109.9 . . ?
C2 C15 N3 109.0(5) . . ?
C2 C15 H15A 109.9 . . ?
C2 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C20a H20A 109.5 . . ?
C18 C17 N2 107.8(5) . . ?
C17 C20a H20B 109.5 . . ?
C18 C17 C20 110.0(5) . . ?
C19 C17 N2 111.1(5) . . ?
C19 C17 C18 109.6(5) . . ?
C19 C17 C20 108.2(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C20a H20C 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C21 N3 111.1(5) . . ?
C24 C21 N3 107.9(5) . . ?
C24 C21 C23 109.0(5) . . ?
C21 C22a H22A 109.5 . . ?
C24 C21 C22 110.9(5) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 C26 178.5(7) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1S C1S C2S 177.2(11) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
F1 B1 F2 108.3(5) . . ?
F3 B1 F1 108.9(7) . . ?
F3 B1 F2 110.6(5) . . ?
F3 B1 F4 110.8(6) . . ?
F4 B1 F1 110.0(5) . . ?
F4 B1 F2 108.2(7) . . ?
F5 B2 F6 109.3(7) . . ?
F5 B2 F7 111.0(7) . . ?
F5 B2 F8 107.5(7) . . ?
F6 B2 F8 108.8(7) . . ?
F7 B2 F6 109.7(7) . . ?
F7 B2 F8 110.5(7) . . ?
C21 C22a H22B 109.5 . . ?
C21 C22a H22C 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 N1 C9 C8 -8.4(7) . . . . ?
Pd1 N1 C9 C10 176.0(4) . . . . ?
Pd1 N1 C13 C12 -176.0(4) . . . . ?
Pd1 N1 C13 C14 8.3(7) . . . . ?
Pd1 N2 C7 C6 38.0(6) . . . . ?
Pd1 N2 C8 C9 -26.7(6) . . . . ?
Pd1 N2 C17 C20a -163.5(4) . . . . ?
Pd1 N2 C17 C18 -43.5(6) . . . . ?
Pd1 N2 C17 C19 76.6(6) . . . . ?
Pd1 N3 C14 C13 25.3(6) . . . . ?
Pd1 N3 C15 C2 -39.6(5) . . . . ?
Pd1 N3 C21 C23 -79.3(6) . . . . ?
C7 N2 C17 C20a 73.7(6) . . . . ?
C8 N2 C17 C20a -45.5(7) . . . . ?
Pd1 N3 C21 C22a 161.8(4) . . . . ?
Pd1 N3 C21 C24 40.0(6) . . . . ?
Pd1 C1 C2 C3 112.1(5) . . . . ?
Pd1 C1 C2 C15 -54.6(5) . . . . ?
Pd1 C1 C6 C5 -111.4(5) . . . . ?
Pd1 C1 C6 C7 54.8(5) . . . . ?
N1 C9 C10 C11 -1.2(9) . . . . ?
N1 C13 C14 N3 -24.1(8) . . . . ?
N2 C8 C9 N1 25.2(8) . . . . ?
N2 C8 C9 C10 -159.4(6) . . . . ?
C1 C2 C3 C4 -5.1(9) . . . . ?
C1 C2 C15 N3 74.0(7) . . . . ?
C1 C6 C7 N2 -72.6(7) . . . . ?
C2 C1 C6 C5 -16.4(9) . . . . ?
C2 C1 C6 C7 149.8(6) . . . . ?
C2 C3 C4 C5 -6.0(9) . . . . ?
C2 C3 C4 C16 -179.2(6) . . . . ?
C14 N3 C21 C22a 43.9(7) . . . . ?
C15 N3 C21 C22a -75.0(6) . . . . ?
C3 C2 C15 N3 -92.1(7) . . . . ?
C3 C4 C5 C6 6.3(9) . . . . ?
C4 C5 C6 C1 4.8(9) . . . . ?
C4 C5 C6 C7 -160.3(6) . . . . ?
C5 C6 C7 N2 92.9(7) . . . . ?
C6 C1 C2 C3 16.6(9) . . . . ?
C6 C1 C2 C15 -150.1(6) . . . . ?
C7 N2 C8 C9 86.5(6) . . . . ?
C7 N2 C17 C18 -166.3(5) . . . . ?
C7 N2 C17 C19 -46.2(6) . . . . ?
C8 N2 C7 C6 -73.5(6) . . . . ?
C8 N2 C17 C18 74.5(6) . . . . ?
C8 N2 C17 C19 -165.4(5) . . . . ?
C8 C9 C10 C11 -176.4(6) . . . . ?
C9 N1 C13 C12 -3.7(9) . . . . ?
C9 N1 C13 C14 -179.4(5) . . . . ?
C9 C10 C11 C12 -1.1(9) . . . . ?
C10 C11 C12 C13 1.1(9) . . . . ?
C11 C12 C13 N1 1.3(9) . . . . ?
C11 C12 C13 C14 176.6(6) . . . . ?
C12 C13 C14 N3 160.3(6) . . . . ?
C13 N1 C9 C8 179.3(6) . . . . ?
C13 N1 C9 C10 3.7(9) . . . . ?
C14 N3 C15 C2 71.2(6) . . . . ?
C14 N3 C21 C23 162.8(5) . . . . ?
C14 N3 C21 C24 -77.9(6) . . . . ?
C15 N3 C14 C13 -87.0(6) . . . . ?
C15 N3 C21 C23 43.8(6) . . . . ?
C15 N3 C21 C24 163.2(5) . . . . ?
C15 C2 C3 C4 160.7(6) . . . . ?
C16 C4 C5 C6 179.3(6) . . . . ?
C17 N2 C7 C6 167.3(5) . . . . ?
C17 N2 C8 C9 -153.2(5) . . . . ?
C21 N3 C14 C13 153.5(5) . . . . ?
C21 N3 C15 C2 -171.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9863(10)
2 0.0137(10)

####################################################################### 
# 
# 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_p1
_database_code_depnum_ccdc_archive 'CCDC 2331325'
loop_
_audit_author_name
_audit_author_address
'Dae Young Bae'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2026-05-27 downloaded from the CCDC.
;
_audit_creation_date             2023-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H41 N5 Pd, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C30 H44 B2 F8 N6 Pd'
_chemical_formula_weight         768.73
_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'
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'
N N 0.0061 0.0033 '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                   7.7290(3)
_cell_length_b                   9.6870(4)
_cell_length_c                   22.8572(9)
_cell_angle_alpha                85.0080(10)
_cell_angle_beta                 84.3020(10)
_cell_angle_gamma                86.3840(10)
_cell_volume                     1693.86(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    30350
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.412
_cell_measurement_theta_min      2.363
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0689 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.9394.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             788
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0110
0.00 0.00 -1.00 0.0090
0.00 -1.00 0.00 0.0530
-1.00 0.00 0.00 0.0530
-1.00 1.00 0.00 0.0230
1.00 0.00 0.00 0.0230
0.00 1.00 0.00 0.0440

_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.023
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72887
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.114
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon II area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture/Photon II'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6481
_reflns_number_total             6961
_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 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6961
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.101
_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)+(0.0217P)²+1.7988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F8A-B2 \\sim F8B-B2
 with sigma of 0.02
 F7A-B2 \\sim F7B-B2
 with sigma of 0.02
 F7A-F8B \\sim F7B-F8B
 with sigma of 0.02
 F6A-B2 \\sim F6B-B2
 with sigma of 0.02
2. Others
 Sof(F8B)=1-FVAR(1)
 Sof(F8A)=FVAR(1)
 Sof(F7B)=1-FVAR(2)
 Sof(F7A)=FVAR(2)
 Sof(F6B)=1-FVAR(3)
 Sof(F6A)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C10(H10A,H10B), C16(H16A,H16B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C1(H1), C13(H13), C4(H4), C12(H12), C6(H6)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C18(H18A,H18B,
 H18C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C19(H19A,
 H19B,H19C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.45743(2) 0.60703(2) 0.71813(2) 0.01567(5) Uani 1 1 d . . . . .
F1 F 0.76076(19) 0.80202(13) 0.77000(6) 0.0319(3) Uani 1 1 d . . . . .
F4 F 0.6203(2) 0.99598(15) 0.73027(7) 0.0449(4) Uani 1 1 d . . . . .
F3 F 0.7876(2) 1.01162(16) 0.80426(8) 0.0483(4) Uani 1 1 d . . . . .
N2 N 0.3213(2) 0.47705(17) 0.77628(7) 0.0159(3) Uani 1 1 d . . . . .
N1 N 0.6414(2) 0.44137(17) 0.71871(7) 0.0191(4) Uani 1 1 d . . . . .
N3 N 0.1661(2) 0.64757(17) 0.90617(7) 0.0164(3) Uani 1 1 d . . . . .
F2 F 0.5307(2) 0.90715(17) 0.82246(8) 0.0562(5) Uani 1 1 d . . . . .
N4 N 0.2601(2) 0.75205(18) 0.71361(8) 0.0211(4) Uani 1 1 d . . . . .
N5 N 0.5799(2) 0.74169(19) 0.65836(8) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.6558(3) 0.4303(2) 0.83048(9) 0.0183(4) Uani 1 1 d . . . . .
C15 C 0.1974(2) 0.5087(2) 0.82000(8) 0.0155(4) Uani 1 1 d . . . . .
C14 C 0.0972(3) 0.4045(2) 0.84805(9) 0.0184(4) Uani 1 1 d . . . . .
H14 H 0.006295 0.426409 0.877446 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5697(3) 0.5454(2) 0.85467(9) 0.0176(4) Uani 1 1 d . . . . .
H1 H 0.587228 0.635407 0.835818 0.021 Uiso 1 1 calc R U . . .
C3 C 0.7533(3) 0.4461(2) 0.77003(9) 0.0210(4) Uani 1 1 d . . . . .
H3A H 0.846486 0.371373 0.767242 0.025 Uiso 1 1 calc R U . . .
H3B H 0.810105 0.535727 0.765652 0.025 Uiso 1 1 calc R U . . .
C7 C 0.4584(3) 0.5302(2) 0.90606(9) 0.0183(4) Uani 1 1 d . . . . .
C13 C 0.1285(3) 0.2687(2) 0.83363(9) 0.0212(4) Uani 1 1 d . . . . .
H13 H 0.053668 0.198793 0.850575 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5372(3) 0.2827(2) 0.91415(9) 0.0195(4) Uani 1 1 d . . . . .
C4 C 0.6417(3) 0.2999(2) 0.86113(9) 0.0203(4) Uani 1 1 d . . . . .
H4 H 0.704403 0.221654 0.845566 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5290(3) 0.3179(2) 0.72745(9) 0.0206(4) Uani 1 1 d . . . . .
H10A H 0.497516 0.295171 0.688590 0.025 Uiso 1 1 calc R U . . .
H10B H 0.596803 0.236813 0.744566 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2698(3) 0.2359(2) 0.79429(9) 0.0203(4) Uani 1 1 d . . . . .
H12 H 0.299825 0.142410 0.786256 0.024 Uiso 1 1 calc R U . . .
C16 C 0.1779(3) 0.6545(2) 0.84100(8) 0.0169(4) Uani 1 1 d . . . . .
H16A H 0.279225 0.707530 0.824333 0.020 Uiso 1 1 calc R U . . .
H16B H 0.071548 0.703426 0.826912 0.020 Uiso 1 1 calc R U . . .
C11 C 0.3661(3) 0.3431(2) 0.76696(8) 0.0177(4) Uani 1 1 d . . . . .
C8 C 0.3423(3) 0.6514(2) 0.92652(9) 0.0191(4) Uani 1 1 d . . . . .
H8A H 0.332614 0.648016 0.970126 0.023 Uiso 1 1 calc R U . . .
H8B H 0.394524 0.739323 0.910754 0.023 Uiso 1 1 calc R U . . .
C21 C 0.0367(3) 0.7524(2) 0.93236(9) 0.0192(4) Uani 1 1 d . . . . .
C25 C 0.1671(3) 0.8415(2) 0.70069(10) 0.0248(5) Uani 1 1 d . . . . .
C6 C 0.4446(3) 0.3985(2) 0.93546(9) 0.0196(4) Uani 1 1 d . . . . .
H6 H 0.369919 0.387684 0.970966 0.024 Uiso 1 1 calc R U . . .
C27 C 0.6153(3) 0.8334(2) 0.62596(10) 0.0239(5) Uani 1 1 d . . . . .
C9 C 0.5186(3) 0.1399(2) 0.94564(10) 0.0262(5) Uani 1 1 d . . . . .
H9A H 0.401023 0.109988 0.942911 0.039 Uiso 1 1 calc R U . . .
H9B H 0.538128 0.142807 0.987214 0.039 Uiso 1 1 calc R U . . .
H9C H 0.604413 0.074172 0.927222 0.039 Uiso 1 1 calc R U . . .
F5 F 0.2846(3) 0.6509(2) 0.56683(14) 0.0964(8) Uani 1 1 d . . . . .
C17 C 0.7665(3) 0.4281(2) 0.66083(10) 0.0258(5) Uani 1 1 d . . . . .
F6A F 0.0355(7) 0.7868(8) 0.5667(6) 0.049(2) Uani 0.47(3) 1 d D . P A 1
C22 C -0.1444(3) 0.7214(2) 0.91723(9) 0.0232(4) Uani 1 1 d . . . . .
H22A H -0.148599 0.733360 0.874371 0.035 Uiso 1 1 calc R U . . .
H22B H -0.231599 0.785365 0.936127 0.035 Uiso 1 1 calc R U . . .
H22C H -0.169106 0.625689 0.931503 0.035 Uiso 1 1 calc R U . . .
C28 C 0.6628(4) 0.9502(3) 0.58430(12) 0.0395(6) Uani 1 1 d . . . . .
H28A H 0.592788 0.953356 0.550687 0.059 Uiso 1 1 calc R U . . .
H28B H 0.786564 0.939161 0.570355 0.059 Uiso 1 1 calc R U . . .
H28C H 0.641047 1.036605 0.603793 0.059 Uiso 1 1 calc R U . . .
C18 C 0.9092(3) 0.5314(2) 0.65711(11) 0.0307(5) Uani 1 1 d . . . . .
H18A H 0.857708 0.621998 0.667657 0.046 Uiso 1 1 calc R U . . .
H18B H 0.966098 0.540426 0.616789 0.046 Uiso 1 1 calc R U . . .
H18C H 0.995483 0.498147 0.684481 0.046 Uiso 1 1 calc R U . . .
C24 C 0.0340(3) 0.7338(2) 0.99992(9) 0.0265(5) Uani 1 1 d . . . . .
H24A H 0.027851 0.635104 1.013175 0.040 Uiso 1 1 calc R U . . .
H24B H -0.067829 0.785702 1.017738 0.040 Uiso 1 1 calc R U . . .
H24C H 0.140325 0.768671 1.011918 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0487(4) 0.9579(3) 0.68460(14) 0.0474(8) Uani 1 1 d . . . . .
H26A H 0.103463 1.014661 0.651072 0.071 Uiso 1 1 calc R U . . .
H26B H 0.021808 1.014417 0.718219 0.071 Uiso 1 1 calc R U . . .
H26C H -0.059044 0.923203 0.673662 0.071 Uiso 1 1 calc R U . . .
C20 C 0.6599(3) 0.4516(3) 0.60739(10) 0.0315(5) Uani 1 1 d . . . . .
H20A H 0.569166 0.384332 0.611000 0.047 Uiso 1 1 calc R U . . .
H20B H 0.736685 0.439753 0.571198 0.047 Uiso 1 1 calc R U . . .
H20C H 0.605630 0.545943 0.605808 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8540(3) 0.2810(2) 0.66073(11) 0.0347(6) Uani 1 1 d . . . . .
H19A H 0.918188 0.261679 0.695685 0.052 Uiso 1 1 calc R U . . .
H19B H 0.934760 0.274396 0.625098 0.052 Uiso 1 1 calc R U . . .
H19C H 0.764761 0.213222 0.661361 0.052 Uiso 1 1 calc R U . . .
C23 C 0.0772(3) 0.9027(2) 0.91038(11) 0.0274(5) Uani 1 1 d . . . . .
H23A H 0.194498 0.920908 0.919448 0.041 Uiso 1 1 calc R U . . .
H23B H -0.007929 0.966958 0.930052 0.041 Uiso 1 1 calc R U . . .
H23C H 0.070686 0.915960 0.867639 0.041 Uiso 1 1 calc R U . . .
N6 N 0.3116(3) 1.1972(3) 0.62619(12) 0.0549(7) Uani 1 1 d . . . . .
F8A F 0.2924(5) 0.8908(4) 0.55044(16) 0.0627(15) Uani 0.620(8) 1 d D . P A 1
C29 C 0.2974(4) 1.2525(3) 0.58113(13) 0.0443(7) Uani 1 1 d . . . . .
F7A F 0.1771(6) 0.7832(3) 0.48082(12) 0.0752(14) Uani 0.656(6) 1 d D . P A 1
B1 B 0.6733(4) 0.9294(3) 0.78217(12) 0.0301(6) Uani 1 1 d . . . . .
C30 C 0.2810(5) 1.3271(4) 0.52421(14) 0.0618(9) Uani 1 1 d . . . . .
H30A H 0.387855 1.310951 0.498308 0.093 Uiso 1 1 calc R U . . .
H30B H 0.261951 1.426632 0.529077 0.093 Uiso 1 1 calc R U . . .
H30C H 0.181949 1.294468 0.506655 0.093 Uiso 1 1 calc R U . . .
B2 B 0.2035(4) 0.7699(4) 0.54081(14) 0.0424(7) Uani 1 1 d D . . . .
F8B F 0.3364(7) 0.8122(8) 0.5095(4) 0.093(4) Uani 0.380(8) 1 d D . P A 2
F7B F 0.0993(7) 0.6880(8) 0.5111(3) 0.072(3) Uani 0.344(6) 1 d D . P A 2
F6B F 0.090(3) 0.8209(18) 0.5812(4) 0.095(5) Uani 0.53(3) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N2 2.0143(16) . ?
Pd1 N1 2.0759(17) . ?
Pd1 N4 2.0115(18) . ?
Pd1 N5 2.0129(18) . ?
F7Aa B2 1.400(4) . ?
F6Aa B2 1.378(7) . ?
F8Aa B2 1.438(4) . ?
F1 B1 1.405(3) . ?
F4 B1 1.386(3) . ?
F3 B1 1.385(3) . ?
N2 C15 1.355(3) . ?
N2 C11 1.352(3) . ?
N1 C3 1.531(3) . ?
N1 C10 1.510(3) . ?
N1 C17 1.569(3) . ?
N3 C16 1.479(2) . ?
N3 C8 1.485(3) . ?
N3 C21 1.500(3) . ?
F2 B1 1.379(3) . ?
N4 C25 1.128(3) . ?
N5 C27 1.135(3) . ?
C2 C1 1.390(3) . ?
C2 C3 1.507(3) . ?
C2 C4 1.395(3) . ?
C15 C14 1.384(3) . ?
C15 C16 1.525(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.385(3) . ?
C1 H1 0.9500 . ?
C1 C7 1.388(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 C8 1.510(3) . ?
C7 C6 1.394(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.383(3) . ?
C5 C4 1.391(3) . ?
C5 C6 1.391(3) . ?
C5 C9 1.511(3) . ?
C4 H4 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.495(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.383(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C21 C22 1.528(3) . ?
C21 C24 1.537(3) . ?
C21 C23 1.539(3) . ?
C25 C26 1.452(3) . ?
C6 H6 0.9500 . ?
C27 C28 1.455(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
F5 B2 1.393(4) . ?
C17 C18 1.527(3) . ?
C17 C20 1.533(3) . ?
C17 C19 1.538(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
N6 C29 1.131(4) . ?
C29 C30 1.446(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B2 F8B 1.262(6) . ?
B2 F7B 1.422(6) . ?
B2 F6B 1.315(7) . ?

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 Pd1 N1 82.65(7) . . ?
N4 Pd1 N2 94.10(7) . . ?
F6Aa B2 F5 109.5(4) . . ?
F8Bb B2 F5 96.7(4) . . ?
F6Bb B2 F5 107.5(4) . . ?
F6Aa B2 F8A 107.2(5) . . ?
F7Aa B2 F8A 105.5(3) . . ?
F6Aa B2 F7A 101.5(6) . . ?
F6Bb B2 F7B 102.3(14) . . ?
F8Bb B2 F7B 113.8(6) . . ?
F8Bb B2 F6B 136.0(13) . . ?
N4 Pd1 N1 173.00(7) . . ?
N4 Pd1 N5 82.81(7) . . ?
N5 Pd1 N2 176.58(7) . . ?
N5 Pd1 N1 100.26(7) . . ?
C15 N2 Pd1 128.55(13) . . ?
C11 N2 Pd1 111.25(13) . . ?
C11 N2 C15 120.20(17) . . ?
C3 N1 Pd1 110.09(12) . . ?
C3 N1 C17 108.07(16) . . ?
C10 N1 Pd1 102.25(12) . . ?
C10 N1 C3 111.46(15) . . ?
C10 N1 C17 108.38(16) . . ?
C17 N1 Pd1 116.51(12) . . ?
C16 N3 C8 110.23(15) . . ?
C16 N3 C21 113.57(15) . . ?
C8 N3 C21 113.36(15) . . ?
C25 N4 Pd1 166.26(17) . . ?
C27 N5 Pd1 165.17(18) . . ?
C1 C2 C3 119.80(18) . . ?
C1 C2 C4 119.26(19) . . ?
C4 C2 C3 120.82(19) . . ?
N2 C15 C14 119.04(18) . . ?
N2 C15 C16 120.35(17) . . ?
C14 C15 C16 120.46(18) . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.55(19) . . ?
C13 C14 H14 119.7 . . ?
C2 C1 H1 119.6 . . ?
C7 C1 C2 120.72(19) . . ?
C7 C1 H1 119.6 . . ?
N1 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
C2 C3 N1 114.92(16) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C1 C7 C8 120.47(18) . . ?
C1 C7 C6 118.72(19) . . ?
C6 C7 C8 120.57(19) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.30(19) . . ?
C12 C13 H13 120.3 . . ?
C4 C5 C9 120.3(2) . . ?
C6 C5 C4 118.30(19) . . ?
C6 C5 C9 121.34(19) . . ?
C2 C4 H4 119.5 . . ?
C5 C4 C2 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
N1 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 N1 112.71(16) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.19(19) . . ?
C11 C12 H12 120.9 . . ?
N3 C16 C15 110.22(15) . . ?
N3 C16 H16A 109.6 . . ?
N3 C16 H16B 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
N2 C11 C10 115.99(17) . . ?
N2 C11 C12 121.62(19) . . ?
C12 C11 C10 122.35(18) . . ?
N3 C8 C7 110.66(16) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N3 C21 C22 108.36(16) . . ?
N3 C21 C24 108.82(17) . . ?
N3 C21 C23 112.77(17) . . ?
C22 C21 C24 106.91(17) . . ?
C22 C21 C23 110.08(18) . . ?
C24 C21 C23 109.72(18) . . ?
N4 C25 C26 179.1(3) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 C7 121.72(19) . . ?
C5 C6 H6 119.1 . . ?
N5 C27 C28 179.3(3) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C18 C17 N1 110.39(18) . . ?
C18 C17 C20 111.21(19) . . ?
C18 C17 C19 108.16(19) . . ?
C20 C17 N1 109.13(18) . . ?
C20 C17 C19 108.0(2) . . ?
C19 C17 N1 109.95(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C29 C30 178.1(4) . . ?
F4 B1 F1 109.2(2) . . ?
F3 B1 F1 108.7(2) . . ?
F3 B1 F4 108.5(2) . . ?
F2 B1 F1 109.9(2) . . ?
F2 B1 F4 110.0(2) . . ?
F2 B1 F3 110.5(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F5 B2 F8A 110.4(3) . . ?
F5 B2 F7A 121.7(3) . . ?
F5 B2 F7B 90.8(4) . . ?

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 N2 C15 C14 168.22(14) . . . . ?
Pd1 N2 C15 C16 -16.3(3) . . . . ?
Pd1 N2 C11 C10 13.9(2) . . . . ?
Pd1 N2 C11 C12 -168.46(15) . . . . ?
Pd1 N1 C3 C2 63.34(19) . . . . ?
Pd1 N1 C10 C11 -35.60(18) . . . . ?
Pd1 N1 C17 C18 78.02(19) . . . . ?
Pd1 N1 C17 C20 -44.5(2) . . . . ?
Pd1 N1 C17 C19 -162.73(16) . . . . ?
N2 C15 C14 C13 3.0(3) . . . . ?
N2 C15 C16 N3 -132.21(18) . . . . ?
N1 C10 C11 N2 16.3(2) . . . . ?
N1 C10 C11 C12 -161.36(18) . . . . ?
C2 C1 C7 C8 -169.59(18) . . . . ?
C2 C1 C7 C6 4.8(3) . . . . ?
C15 N2 C11 C10 -166.84(17) . . . . ?
C15 N2 C11 C12 10.8(3) . . . . ?
C15 C14 C13 C12 5.2(3) . . . . ?
C14 C15 C16 N3 43.2(2) . . . . ?
C14 C13 C12 C11 -5.4(3) . . . . ?
C1 C2 C3 N1 -83.9(2) . . . . ?
C1 C2 C4 C5 2.7(3) . . . . ?
C1 C7 C8 N3 95.5(2) . . . . ?
C1 C7 C6 C5 -0.9(3) . . . . ?
C3 N1 C10 C11 82.0(2) . . . . ?
C3 N1 C17 C18 -46.5(2) . . . . ?
C3 N1 C17 C20 -169.01(17) . . . . ?
C3 N1 C17 C19 72.8(2) . . . . ?
C3 C2 C1 C7 170.39(18) . . . . ?
C3 C2 C4 C5 -173.34(18) . . . . ?
C13 C12 C11 N2 -2.4(3) . . . . ?
C13 C12 C11 C10 175.09(19) . . . . ?
C4 C2 C1 C7 -5.7(3) . . . . ?
C4 C2 C3 N1 92.1(2) . . . . ?
C4 C5 C6 C7 -2.0(3) . . . . ?
C10 N1 C3 C2 -49.4(2) . . . . ?
C10 N1 C17 C18 -167.41(17) . . . . ?
C10 N1 C17 C20 70.1(2) . . . . ?
C10 N1 C17 C19 -48.2(2) . . . . ?
C16 N3 C8 C7 -60.0(2) . . . . ?
C16 N3 C21 C22 63.2(2) . . . . ?
C16 N3 C21 C24 179.14(16) . . . . ?
C16 N3 C21 C23 -58.9(2) . . . . ?
C16 C15 C14 C13 -172.49(18) . . . . ?
C11 N2 C15 C14 -11.0(3) . . . . ?
C11 N2 C15 C16 164.55(17) . . . . ?
C8 N3 C16 C15 91.05(19) . . . . ?
C8 N3 C21 C22 -169.93(16) . . . . ?
C8 N3 C21 C24 -54.0(2) . . . . ?
C8 N3 C21 C23 68.0(2) . . . . ?
C8 C7 C6 C5 173.46(18) . . . . ?
C21 N3 C16 C15 -140.50(16) . . . . ?
C21 N3 C8 C7 171.45(16) . . . . ?
C6 C7 C8 N3 -78.8(2) . . . . ?
C6 C5 C4 C2 1.1(3) . . . . ?
C9 C5 C4 C2 177.84(19) . . . . ?
C9 C5 C6 C7 -178.70(19) . . . . ?
C17 N1 C3 C2 -168.39(17) . . . . ?
C17 N1 C10 C11 -159.21(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
