# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_joer282a
_audit_block_doi                 10.5517/ccdc.csd.cc28cdxz
_database_code_depnum_ccdc_archive 'CCDC 2096341'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-927xz 2023
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H24 F10 N4 Pd, 2.5[CH2Cl2]'
_chemical_formula_sum            'C51.50 H29 Cl5 F10 N4 Pd'
_chemical_formula_weight         1177.44
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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                   13.1727(5)
_cell_length_b                   13.2803(5)
_cell_length_c                   15.2360(5)
_cell_angle_alpha                90.5730(10)
_cell_angle_beta                 97.6090(10)
_cell_angle_gamma                109.2070(10)
_cell_volume                     2490.73(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9661
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      36.98
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.716
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0656 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8810.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1174
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 -3.00 1.00 0.2440
3.00 3.00 -1.00 0.1870
-3.00 3.00 -1.00 0.0870
3.00 -3.00 1.00 0.1090
0.00 0.00 1.00 0.0650
0.00 0.00 -1.00 0.0860
-1.00 1.00 0.00 0.0720

_exptl_crystal_size_max          0.498
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.172
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            187853
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         37.387
_diffrn_reflns_theta_min         1.626
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                16627
_reflns_number_total             25627
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.778
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         25627
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+1.2550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1506
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C19(H19),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C45(H45), C46(H46), C47(H47),
  C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_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 0.35833(2) 0.74689(2) 0.51129(2) 0.03348(4) Uani 1 1 d . . . . .
F1 F 0.11562(18) 0.57357(17) 0.78459(13) 0.0792(6) Uani 1 1 d . . . . .
F2 F 0.0352(3) 0.5907(3) 0.93457(16) 0.1183(11) Uani 1 1 d . . . . .
F3 F 0.0730(2) 0.7888(3) 1.01395(12) 0.1169(10) Uani 1 1 d . . . . .
F4 F 0.18441(16) 0.9672(2) 0.93612(12) 0.0920(7) Uani 1 1 d . . . . .
F5 F 0.25378(13) 0.95072(15) 0.78253(12) 0.0697(5) Uani 1 1 d . . . . .
F6 F 0.63962(12) 0.76910(14) 0.26688(9) 0.0549(4) Uani 1 1 d . . . . .
F7 F 0.70322(14) 0.80374(17) 0.10627(10) 0.0663(5) Uani 1 1 d . . . . .
F8 F 0.58199(14) 0.86845(16) -0.02439(9) 0.0631(4) Uani 1 1 d . . . . .
F9 F 0.39531(13) 0.89757(14) 0.00628(9) 0.0581(4) Uani 1 1 d . . . . .
F10 F 0.32890(10) 0.86127(12) 0.16613(9) 0.0471(3) Uani 1 1 d . . . . .
N1 N 0.20431(12) 0.69446(14) 0.53922(10) 0.0333(3) Uani 1 1 d . . . . .
N2 N 0.41342(12) 0.81187(15) 0.63558(10) 0.0362(3) Uani 1 1 d . . . . .
N3 N 0.49998(12) 0.82954(14) 0.47226(9) 0.0346(3) Uani 1 1 d . . . . .
N4 N 0.31629(12) 0.66502(14) 0.39295(9) 0.0326(3) Uani 1 1 d . . . . .
C1 C 0.11527(14) 0.65780(15) 0.47913(12) 0.0327(3) Uani 1 1 d . . . . .
H1 H 0.115815 0.644158 0.417893 0.039 Uiso 1 1 calc R U . . .
C2 C 0.01941(14) 0.64176(15) 0.51852(13) 0.0339(3) Uani 1 1 d . . . . .
C3 C 0.05423(15) 0.67239(16) 0.60755(13) 0.0361(4) Uani 1 1 d . . . . .
H3 H 0.009514 0.670737 0.651954 0.043 Uiso 1 1 calc R U . . .
C4 C 0.16895(15) 0.70657(17) 0.61977(12) 0.0351(4) Uani 1 1 d . . . . .
C5 C 0.23978(16) 0.75353(19) 0.69727(12) 0.0397(4) Uani 1 1 d . . . . .
C6 C 0.35207(15) 0.79784(19) 0.70582(11) 0.0392(4) Uani 1 1 d . . . . .
C7 C 0.42465(18) 0.8397(2) 0.78608(13) 0.0529(6) Uani 1 1 d . . . . .
H7 H 0.405166 0.840808 0.843837 0.063 Uiso 1 1 calc R U . . .
C8 C 0.52695(18) 0.8777(2) 0.76424(13) 0.0522(6) Uani 1 1 d . . . . .
H8 H 0.592126 0.909910 0.804000 0.063 Uiso 1 1 calc R U . . .
C9 C 0.51802(15) 0.86023(19) 0.67042(12) 0.0403(4) Uani 1 1 d . . . . .
C10 C 0.61334(14) 0.88572(19) 0.61996(12) 0.0395(4) Uani 1 1 d . . . . .
C11 C 0.58453(14) 0.90025(18) 0.52293(12) 0.0374(4) Uani 1 1 d . . . . .
C12 C 0.64848(16) 0.97726(19) 0.46975(14) 0.0432(4) Uani 1 1 d . . . . .
H12 H 0.711420 1.036554 0.490345 0.052 Uiso 1 1 calc R U . . .
C13 C 0.60178(16) 0.94926(18) 0.38381(13) 0.0409(4) Uani 1 1 d . . . . .
H13 H 0.626535 0.985210 0.333119 0.049 Uiso 1 1 calc R U . . .
C14 C 0.50911(14) 0.85627(17) 0.38402(11) 0.0345(3) Uani 1 1 d . . . . .
C15 C 0.44638(14) 0.79166(16) 0.31109(11) 0.0337(3) Uani 1 1 d . . . . .
C16 C 0.35950(14) 0.69718(16) 0.31543(11) 0.0319(3) Uani 1 1 d . . . . .
C17 C 0.31481(15) 0.61243(17) 0.24939(11) 0.0368(4) Uani 1 1 d . . . . .
H17 H 0.328059 0.613888 0.189543 0.044 Uiso 1 1 calc R U . . .
C18 C 0.24799(15) 0.52696(17) 0.28903(12) 0.0367(4) Uani 1 1 d . . . . .
C19 C 0.25147(14) 0.56289(16) 0.37800(12) 0.0345(3) Uani 1 1 d . . . . .
H19 H 0.213299 0.520550 0.420808 0.041 Uiso 1 1 calc R U . . .
C20 C 0.18975(18) 0.7604(2) 0.77898(14) 0.0493(5) Uani 1 1 d . . . . .
C21 C 0.1323(2) 0.6726(3) 0.81922(17) 0.0612(7) Uani 1 1 d . . . . .
C22 C 0.0909(3) 0.6798(4) 0.8979(2) 0.0805(11) Uani 1 1 d . . . . .
C23 C 0.1104(3) 0.7807(4) 0.93757(16) 0.0804(12) Uani 1 1 d . . . . .
C24 C 0.1658(2) 0.8699(3) 0.89878(16) 0.0714(10) Uani 1 1 d . . . . .
C25 C 0.20338(19) 0.8600(3) 0.81970(15) 0.0561(7) Uani 1 1 d . . . . .
C26 C 0.65539(18) 0.7895(2) 0.62530(15) 0.0485(5) Uani 1 1 d . . . . .
H26A H 0.717993 0.803856 0.593229 0.073 Uiso 1 1 calc R U . . .
H26B H 0.597539 0.725134 0.598503 0.073 Uiso 1 1 calc R U . . .
H26C H 0.677226 0.778722 0.687551 0.073 Uiso 1 1 calc R U . . .
C27 C 0.70446(18) 0.9858(2) 0.66279(15) 0.0509(6) Uani 1 1 d . . . . .
H27A H 0.768426 0.998162 0.632675 0.076 Uiso 1 1 calc R U . . .
H27B H 0.723464 0.975487 0.725640 0.076 Uiso 1 1 calc R U . . .
H27C H 0.679624 1.047717 0.657366 0.076 Uiso 1 1 calc R U . . .
C28 C 0.48300(15) 0.81604(17) 0.22270(11) 0.0357(4) Uani 1 1 d . . . . .
C29 C 0.57815(17) 0.8018(2) 0.20466(12) 0.0409(4) Uani 1 1 d . . . . .
C30 C 0.61218(19) 0.8194(2) 0.12172(14) 0.0469(5) Uani 1 1 d . . . . .
C31 C 0.5501(2) 0.8522(2) 0.05550(13) 0.0472(5) Uani 1 1 d . . . . .
C32 C 0.45545(18) 0.8670(2) 0.07145(13) 0.0435(4) Uani 1 1 d . . . . .
C33 C 0.42204(16) 0.84758(18) 0.15391(12) 0.0381(4) Uani 1 1 d . . . . .
C34 C -0.08801(15) 0.60630(16) 0.47249(14) 0.0373(4) Uani 1 1 d . . . . .
C35 C -0.17880(16) 0.57938(16) 0.43269(16) 0.0404(4) Uani 1 1 d . . . . .
C36 C -0.28840(15) 0.54425(16) 0.38857(18) 0.0436(5) Uani 1 1 d . . . . .
C37 C -0.36862(19) 0.5702(2) 0.42393(19) 0.0527(6) Uani 1 1 d . . . . .
H37 H -0.351085 0.613036 0.477721 0.063 Uiso 1 1 calc R U . . .
C38 C -0.4752(2) 0.5335(3) 0.3806(2) 0.0650(8) Uani 1 1 d . . . . .
H38 H -0.529857 0.552063 0.405039 0.078 Uiso 1 1 calc R U . . .
C39 C -0.5021(2) 0.4717(2) 0.3039(3) 0.0828(12) Uani 1 1 d . . . . .
H39 H -0.575134 0.446483 0.275171 0.099 Uiso 1 1 calc R U . . .
C40 C -0.4234(3) 0.4461(3) 0.2686(4) 0.125(2) Uani 1 1 d . . . . .
H40 H -0.442142 0.402441 0.215230 0.150 Uiso 1 1 calc R U . . .
C41 C -0.3160(2) 0.4827(3) 0.3095(3) 0.0927(15) Uani 1 1 d . . . . .
H41 H -0.261776 0.465696 0.283220 0.111 Uiso 1 1 calc R U . . .
C42 C 0.19515(16) 0.41887(18) 0.25471(13) 0.0404(4) Uani 1 1 d . . . . .
C43 C 0.15783(17) 0.3266(2) 0.22955(14) 0.0445(5) Uani 1 1 d . . . . .
C44 C 0.11737(19) 0.2149(2) 0.20247(16) 0.0482(5) Uani 1 1 d . . . . .
C45 C 0.0576(2) 0.1403(2) 0.25515(19) 0.0549(6) Uani 1 1 d . . . . .
H45 H 0.041977 0.163164 0.309508 0.066 Uiso 1 1 calc R U . . .
C46 C 0.0206(3) 0.0329(3) 0.2295(3) 0.0736(9) Uani 1 1 d . . . . .
H46 H -0.020961 -0.016927 0.266223 0.088 Uiso 1 1 calc R U . . .
C47 C 0.0423(3) -0.0026(3) 0.1532(3) 0.0878(12) Uani 1 1 d . . . . .
H47 H 0.017176 -0.076871 0.136892 0.105 Uiso 1 1 calc R U . . .
C48 C 0.1002(4) 0.0684(4) 0.1003(3) 0.1001(15) Uani 1 1 d . . . . .
H48 H 0.115360 0.043401 0.046555 0.120 Uiso 1 1 calc R U . . .
C49 C 0.1386(3) 0.1790(3) 0.1233(2) 0.0758(9) Uani 1 1 d . . . . .
H49 H 0.178336 0.228132 0.085104 0.091 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 2.0217(15) . ?
Pd1 N2 2.0121(14) . ?
Pd1 N3 1.9999(16) . ?
Pd1 N4 2.0101(14) . ?
F1 C21 1.349(4) . ?
F2 C22 1.342(5) . ?
F3 C23 1.339(3) . ?
F4 C24 1.339(4) . ?
F5 C25 1.342(4) . ?
F6 C29 1.334(2) . ?
F7 C30 1.332(3) . ?
F8 C31 1.336(2) . ?
F9 C32 1.338(3) . ?
F10 C33 1.334(2) . ?
N1 C1 1.335(2) . ?
N1 C4 1.395(2) . ?
N2 C6 1.403(2) . ?
N2 C9 1.345(2) . ?
N3 C11 1.337(2) . ?
N3 C14 1.404(2) . ?
N4 C16 1.389(2) . ?
N4 C19 1.342(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.424(2) . ?
C2 C3 1.385(3) . ?
C2 C34 1.417(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(3) . ?
C4 C5 1.401(3) . ?
C5 C6 1.388(3) . ?
C5 C20 1.499(3) . ?
C6 C7 1.430(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.362(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.429(3) . ?
C9 C10 1.504(3) . ?
C10 C11 1.507(3) . ?
C10 C26 1.550(3) . ?
C10 C27 1.536(3) . ?
C11 C12 1.429(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.363(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.423(3) . ?
C14 C15 1.387(2) . ?
C15 C16 1.402(3) . ?
C15 C28 1.493(3) . ?
C16 C17 1.418(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 C19 1.422(2) . ?
C18 C42 1.432(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.366(4) . ?
C20 C25 1.401(4) . ?
C21 C22 1.397(3) . ?
C22 C23 1.393(6) . ?
C23 C24 1.359(6) . ?
C24 C25 1.383(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.388(3) . ?
C28 C33 1.388(3) . ?
C29 C30 1.393(3) . ?
C30 C31 1.379(3) . ?
C31 C32 1.376(3) . ?
C32 C33 1.385(3) . ?
C34 C35 1.203(3) . ?
C35 C36 1.431(3) . ?
C36 C37 1.383(3) . ?
C36 C41 1.386(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.358(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.363(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.197(3) . ?
C43 C44 1.437(3) . ?
C44 C45 1.384(4) . ?
C44 C49 1.388(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.349(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.351(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.410(5) . ?
C49 H49 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 90.68(6) . . ?
N3 Pd1 N1 165.64(7) . . ?
N3 Pd1 N2 90.61(6) . . ?
N3 Pd1 N4 88.17(6) . . ?
N4 Pd1 N1 92.83(6) . . ?
N4 Pd1 N2 170.55(7) . . ?
C1 N1 Pd1 125.08(12) . . ?
C1 N1 C4 106.44(14) . . ?
C4 N1 Pd1 127.57(12) . . ?
C6 N2 Pd1 125.71(12) . . ?
C9 N2 Pd1 126.27(12) . . ?
C9 N2 C6 107.08(14) . . ?
C11 N3 Pd1 125.83(12) . . ?
C11 N3 C14 106.77(17) . . ?
C14 N3 Pd1 122.54(11) . . ?
C16 N4 Pd1 126.88(12) . . ?
C19 N4 Pd1 125.28(13) . . ?
C19 N4 C16 107.28(14) . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.35(16) . . ?
C2 C1 H1 124.3 . . ?
C3 C2 C1 105.90(15) . . ?
C3 C2 C34 128.66(17) . . ?
C34 C2 C1 125.38(18) . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 106.94(15) . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C3 109.33(16) . . ?
N1 C4 C5 123.28(16) . . ?
C5 C4 C3 127.21(16) . . ?
C4 C5 C20 117.18(18) . . ?
C6 C5 C4 126.67(17) . . ?
C6 C5 C20 116.11(17) . . ?
N2 C6 C7 108.32(17) . . ?
C5 C6 N2 125.14(16) . . ?
C5 C6 C7 126.52(17) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.21(17) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.30(18) . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 110.09(18) . . ?
N2 C9 C10 125.52(15) . . ?
C8 C9 C10 124.27(17) . . ?
C9 C10 C11 113.43(15) . . ?
C9 C10 C26 107.5(2) . . ?
C9 C10 C27 110.11(16) . . ?
C11 C10 C26 106.87(15) . . ?
C11 C10 C27 109.9(2) . . ?
C27 C10 C26 108.92(17) . . ?
N3 C11 C10 122.0(2) . . ?
N3 C11 C12 110.57(17) . . ?
C12 C11 C10 126.80(17) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.79(18) . . ?
C13 C12 H12 126.6 . . ?
C12 C13 H13 126.3 . . ?
C12 C13 C14 107.38(19) . . ?
C14 C13 H13 126.3 . . ?
N3 C14 C13 108.44(15) . . ?
C15 C14 N3 123.78(18) . . ?
C15 C14 C13 127.13(18) . . ?
C14 C15 C16 124.80(17) . . ?
C14 C15 C28 117.61(17) . . ?
C16 C15 C28 117.04(15) . . ?
N4 C16 C15 123.29(15) . . ?
N4 C16 C17 108.99(17) . . ?
C15 C16 C17 126.90(16) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 C16 106.76(16) . . ?
C18 C17 H17 126.6 . . ?
C17 C18 C19 106.45(16) . . ?
C17 C18 C42 128.92(17) . . ?
C19 C18 C42 124.2(2) . . ?
N4 C19 C18 110.43(18) . . ?
N4 C19 H19 124.8 . . ?
C18 C19 H19 124.8 . . ?
C21 C20 C5 123.1(2) . . ?
C21 C20 C25 116.5(2) . . ?
C25 C20 C5 120.4(2) . . ?
F1 C21 C20 120.4(2) . . ?
F1 C21 C22 117.0(3) . . ?
C20 C21 C22 122.6(3) . . ?
F2 C22 C21 120.0(4) . . ?
F2 C22 C23 121.4(3) . . ?
C23 C22 C21 118.5(3) . . ?
F3 C23 C22 119.2(4) . . ?
F3 C23 C24 120.3(4) . . ?
C24 C23 C22 120.5(2) . . ?
F4 C24 C23 120.9(2) . . ?
F4 C24 C25 119.7(4) . . ?
C23 C24 C25 119.5(3) . . ?
F5 C25 C20 120.7(2) . . ?
F5 C25 C24 116.9(3) . . ?
C24 C25 C20 122.3(3) . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C27 H27A 109.5 . . ?
C10 C27 H27B 109.5 . . ?
C10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C15 120.42(17) . . ?
C33 C28 C15 122.44(17) . . ?
C33 C28 C29 117.05(17) . . ?
F6 C29 C28 120.44(17) . . ?
F6 C29 C30 117.67(18) . . ?
C28 C29 C30 121.88(19) . . ?
F7 C30 C29 120.4(2) . . ?
F7 C30 C31 120.33(19) . . ?
C31 C30 C29 119.30(19) . . ?
F8 C31 C30 119.6(2) . . ?
F8 C31 C32 120.3(2) . . ?
C32 C31 C30 120.12(19) . . ?
F9 C32 C31 119.51(19) . . ?
F9 C32 C33 120.7(2) . . ?
C31 C32 C33 119.8(2) . . ?
F10 C33 C28 120.30(17) . . ?
F10 C33 C32 117.84(18) . . ?
C32 C33 C28 121.86(18) . . ?
C35 C34 C2 178.0(2) . . ?
C34 C35 C36 177.4(3) . . ?
C37 C36 C35 121.0(2) . . ?
C37 C36 C41 118.8(2) . . ?
C41 C36 C35 120.3(2) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.3(3) . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.1(4) . . ?
C41 C40 H40 119.4 . . ?
C36 C41 C40 119.8(3) . . ?
C36 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C18 174.8(2) . . ?
C42 C43 C44 177.1(2) . . ?
C45 C44 C43 120.9(2) . . ?
C45 C44 C49 118.3(3) . . ?
C49 C44 C43 120.8(3) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.3 . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 H46 119.3 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(3) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 H48 119.3 . . ?
C47 C48 C49 121.3(3) . . ?
C49 C48 H48 119.3 . . ?
C44 C49 C48 119.1(4) . . ?
C44 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?

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 C1 C2 -171.52(13) . . . . ?
Pd1 N1 C4 C3 171.42(14) . . . . ?
Pd1 N1 C4 C5 -4.1(3) . . . . ?
Pd1 N2 C6 C5 -12.5(3) . . . . ?
Pd1 N2 C6 C7 169.18(17) . . . . ?
Pd1 N2 C9 C8 -168.86(17) . . . . ?
Pd1 N2 C9 C10 7.2(3) . . . . ?
Pd1 N3 C11 C10 35.5(3) . . . . ?
Pd1 N3 C11 C12 -153.28(15) . . . . ?
Pd1 N3 C14 C13 154.65(14) . . . . ?
Pd1 N3 C14 C15 -34.0(2) . . . . ?
Pd1 N4 C16 C15 4.4(2) . . . . ?
Pd1 N4 C16 C17 174.68(12) . . . . ?
Pd1 N4 C19 C18 -173.91(12) . . . . ?
F1 C21 C22 F2 -1.5(5) . . . . ?
F1 C21 C22 C23 177.4(3) . . . . ?
F2 C22 C23 F3 0.1(5) . . . . ?
F2 C22 C23 C24 -179.2(3) . . . . ?
F3 C23 C24 F4 0.3(4) . . . . ?
F3 C23 C24 C25 -179.7(3) . . . . ?
F4 C24 C25 F5 -2.5(3) . . . . ?
F4 C24 C25 C20 177.8(2) . . . . ?
F6 C29 C30 F7 -0.1(4) . . . . ?
F6 C29 C30 C31 179.3(2) . . . . ?
F7 C30 C31 F8 -0.1(4) . . . . ?
F7 C30 C31 C32 179.2(2) . . . . ?
F8 C31 C32 F9 0.1(4) . . . . ?
F8 C31 C32 C33 178.5(2) . . . . ?
F9 C32 C33 F10 -0.6(3) . . . . ?
F9 C32 C33 C28 -179.8(2) . . . . ?
N1 C1 C2 C3 0.9(2) . . . . ?
N1 C1 C2 C34 178.19(19) . . . . ?
N1 C4 C5 C6 2.6(4) . . . . ?
N1 C4 C5 C20 -179.7(2) . . . . ?
N2 C6 C7 C8 -0.1(3) . . . . ?
N2 C9 C10 C11 26.6(3) . . . . ?
N2 C9 C10 C26 -91.3(3) . . . . ?
N2 C9 C10 C27 150.2(2) . . . . ?
N3 C11 C12 C13 -1.8(2) . . . . ?
N3 C14 C15 C16 6.4(3) . . . . ?
N3 C14 C15 C28 -164.83(17) . . . . ?
N4 C16 C17 C18 -2.7(2) . . . . ?
C1 N1 C4 C3 2.0(2) . . . . ?
C1 N1 C4 C5 -173.5(2) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C2 C3 C4 N1 -1.5(2) . . . . ?
C2 C3 C4 C5 173.8(2) . . . . ?
C3 C4 C5 C6 -172.1(2) . . . . ?
C3 C4 C5 C20 5.7(4) . . . . ?
C4 N1 C1 C2 -1.8(2) . . . . ?
C4 C5 C6 N2 6.2(4) . . . . ?
C4 C5 C6 C7 -175.8(2) . . . . ?
C4 C5 C20 C21 64.2(3) . . . . ?
C4 C5 C20 C25 -117.8(2) . . . . ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C5 C20 C21 F1 -1.8(4) . . . . ?
C5 C20 C21 C22 176.6(3) . . . . ?
C5 C20 C25 F5 5.4(3) . . . . ?
C5 C20 C25 C24 -174.9(2) . . . . ?
C6 N2 C9 C8 0.5(3) . . . . ?
C6 N2 C9 C10 176.6(2) . . . . ?
C6 C5 C20 C21 -117.8(3) . . . . ?
C6 C5 C20 C25 60.1(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 N2 -0.6(3) . . . . ?
C7 C8 C9 C10 -176.7(2) . . . . ?
C8 C9 C10 C11 -157.9(2) . . . . ?
C8 C9 C10 C26 84.2(3) . . . . ?
C8 C9 C10 C27 -34.3(3) . . . . ?
C9 N2 C6 C5 178.0(2) . . . . ?
C9 N2 C6 C7 -0.3(3) . . . . ?
C9 C10 C11 N3 -49.2(3) . . . . ?
C9 C10 C11 C12 141.1(2) . . . . ?
C10 C11 C12 C13 168.89(19) . . . . ?
C11 N3 C14 C13 -1.9(2) . . . . ?
C11 N3 C14 C15 169.38(18) . . . . ?
C11 C12 C13 C14 0.5(2) . . . . ?
C12 C13 C14 N3 0.8(2) . . . . ?
C12 C13 C14 C15 -170.1(2) . . . . ?
C13 C14 C15 C16 176.05(19) . . . . ?
C13 C14 C15 C28 4.8(3) . . . . ?
C14 N3 C11 C10 -168.94(16) . . . . ?
C14 N3 C11 C12 2.3(2) . . . . ?
C14 C15 C16 N4 9.4(3) . . . . ?
C14 C15 C16 C17 -159.02(19) . . . . ?
C14 C15 C28 C29 67.3(3) . . . . ?
C14 C15 C28 C33 -116.4(2) . . . . ?
C15 C16 C17 C18 167.05(18) . . . . ?
C15 C28 C29 F6 -1.9(3) . . . . ?
C15 C28 C29 C30 177.2(2) . . . . ?
C15 C28 C33 F10 2.6(3) . . . . ?
C15 C28 C33 C32 -178.1(2) . . . . ?
C16 N4 C19 C18 -2.0(2) . . . . ?
C16 C15 C28 C29 -104.6(2) . . . . ?
C16 C15 C28 C33 71.7(3) . . . . ?
C16 C17 C18 C19 1.5(2) . . . . ?
C16 C17 C18 C42 -171.16(19) . . . . ?
C17 C18 C19 N4 0.3(2) . . . . ?
C19 N4 C16 C15 -167.33(17) . . . . ?
C19 N4 C16 C17 2.9(2) . . . . ?
C20 C5 C6 N2 -171.6(2) . . . . ?
C20 C5 C6 C7 6.4(4) . . . . ?
C20 C21 C22 F2 -179.9(3) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C21 C20 C25 F5 -176.5(2) . . . . ?
C21 C20 C25 C24 3.1(3) . . . . ?
C21 C22 C23 F3 -178.7(3) . . . . ?
C21 C22 C23 C24 2.0(5) . . . . ?
C22 C23 C24 F4 179.6(3) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 F5 177.4(2) . . . . ?
C23 C24 C25 C20 -2.3(4) . . . . ?
C25 C20 C21 F1 -179.8(2) . . . . ?
C25 C20 C21 C22 -1.5(4) . . . . ?
C26 C10 C11 N3 69.1(2) . . . . ?
C26 C10 C11 C12 -100.7(2) . . . . ?
C27 C10 C11 N3 -172.89(18) . . . . ?
C27 C10 C11 C12 17.4(3) . . . . ?
C28 C15 C16 N4 -179.31(16) . . . . ?
C28 C15 C16 C17 12.3(3) . . . . ?
C28 C29 C30 F7 -179.2(2) . . . . ?
C28 C29 C30 C31 0.3(4) . . . . ?
C29 C28 C33 F10 179.04(19) . . . . ?
C29 C28 C33 C32 -1.7(3) . . . . ?
C29 C30 C31 F8 -179.5(2) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C30 C31 C32 F9 -179.2(2) . . . . ?
C30 C31 C32 C33 -0.8(4) . . . . ?
C31 C32 C33 F10 -178.9(2) . . . . ?
C31 C32 C33 C28 1.8(3) . . . . ?
C33 C28 C29 F6 -178.4(2) . . . . ?
C33 C28 C29 C30 0.7(3) . . . . ?
C34 C2 C3 C4 -176.8(2) . . . . ?
C35 C36 C37 C38 -178.9(2) . . . . ?
C35 C36 C41 C40 177.9(4) . . . . ?
C36 C37 C38 C39 0.4(5) . . . . ?
C37 C36 C41 C40 -1.7(6) . . . . ?
C37 C38 C39 C40 -0.6(6) . . . . ?
C38 C39 C40 C41 -0.4(8) . . . . ?
C39 C40 C41 C36 1.6(8) . . . . ?
C41 C36 C37 C38 0.8(4) . . . . ?
C42 C18 C19 N4 173.37(17) . . . . ?
C43 C44 C45 C46 -178.9(2) . . . . ?
C43 C44 C49 C48 178.1(3) . . . . ?
C44 C45 C46 C47 0.8(5) . . . . ?
C45 C44 C49 C48 -1.0(5) . . . . ?
C45 C46 C47 C48 -0.9(6) . . . . ?
C46 C47 C48 C49 0.1(7) . . . . ?
C47 C48 C49 C44 0.8(6) . . . . ?
C49 C44 C45 C46 0.2(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 196 electrons were 
found in a volume of 713Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2.5[CH2Cl2] per Asymmetric Unit 
which account for 210 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.945 -0.206 -0.706 713.0 196.1 '5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_joer294
_audit_block_doi                 10.5517/ccdc.csd.cc28cdz1
_database_code_depnum_ccdc_archive 'CCDC 2096343'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-927xz 2023
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H28 F10 N4 O2 Pd, 1.25[CH2Cl2]'
_chemical_formula_sum            'C51 H28 F10 N4 O2 Pd'
_chemical_formula_weight         1025.17
_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'
Pd Pd -0.9988 1.0072 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.1914(17)
_cell_length_b                   9.8728(5)
_cell_length_c                   30.9174(17)
_cell_angle_alpha                90
_cell_angle_beta                 107.0460(10)
_cell_angle_gamma                90
_cell_volume                     9394.5(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9622
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.807
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0588 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9282.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -3.00 -2.00 0.0670
0.00 3.00 2.00 0.0330
0.00 1.00 -3.00 0.1250
0.00 -1.00 3.00 0.1120
-3.00 0.00 2.00 0.0990
3.00 0.00 -2.00 0.1980

_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.134
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            212918
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.636
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                12307
_reflns_number_total             14464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         14464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0395P)²+12.9752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0874
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C19(H19),
 C37(H37), C38(H38), C40(H40), C41(H41), C45(H45), C46(H46), C48(H48), C49(H49)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C)
;
_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 0.64595(2) 0.28886(2) 0.68613(2) 0.02381(4) Uani 1 1 d . . . . .
F1 F 0.54387(4) 0.20916(15) 0.79435(5) 0.0540(3) Uani 1 1 d . . . . .
F2 F 0.51467(5) 0.24030(18) 0.86653(6) 0.0691(4) Uani 1 1 d . . . . .
F3 F 0.55337(5) 0.4222(2) 0.93213(5) 0.0740(5) Uani 1 1 d . . . . .
F4 F 0.62202(5) 0.56838(19) 0.92517(5) 0.0704(5) Uani 1 1 d . . . . .
F5 F 0.65199(4) 0.53725(15) 0.85302(4) 0.0537(3) Uani 1 1 d . . . . .
F6 F 0.72119(4) 0.56180(11) 0.58299(4) 0.0438(3) Uani 1 1 d . . . . .
F7 F 0.74403(4) 0.62525(13) 0.50840(5) 0.0545(3) Uani 1 1 d . . . . .
F8 F 0.72876(4) 0.44869(16) 0.43819(4) 0.0534(3) Uani 1 1 d . . . . .
F9 F 0.69384(4) 0.20269(13) 0.44475(4) 0.0454(3) Uani 1 1 d . . . . .
F10 F 0.67339(4) 0.13436(11) 0.51981(4) 0.0364(2) Uani 1 1 d . . . . .
O1 O 0.35774(6) 1.11946(17) 0.57920(5) 0.0540(4) Uani 1 1 d . . . . .
O2 O 0.31560(4) 0.19397(13) 0.38266(5) 0.0398(3) Uani 1 1 d . . . . .
N1 N 0.59591(5) 0.38958(15) 0.69843(5) 0.0293(3) Uani 1 1 d . . . . .
N2 N 0.67407(4) 0.26154(14) 0.75273(4) 0.0259(3) Uani 1 1 d . . . . .
N3 N 0.70126(4) 0.23664(13) 0.67309(4) 0.0241(2) Uani 1 1 d . . . . .
N4 N 0.61608(4) 0.28273(14) 0.61934(4) 0.0252(2) Uani 1 1 d . . . . .
C1 C 0.56707(6) 0.46853(19) 0.66926(6) 0.0334(3) Uani 1 1 d . . . . .
H1 H 0.565569 0.479204 0.638298 0.040 Uiso 1 1 calc R U . . .
C2 C 0.53897(6) 0.53432(19) 0.69050(6) 0.0337(4) Uani 1 1 d . . . . .
C3 C 0.55245(6) 0.4931(2) 0.73533(6) 0.0340(4) Uani 1 1 d . . . . .
H3 H 0.540026 0.519197 0.758406 0.041 Uiso 1 1 calc R U . . .
C4 C 0.58816(5) 0.40505(18) 0.74023(6) 0.0299(3) Uani 1 1 d . . . . .
C5 C 0.61520(5) 0.35157(18) 0.78086(5) 0.0284(3) Uani 1 1 d . . . . .
C6 C 0.65442(5) 0.28652(17) 0.78698(5) 0.0274(3) Uani 1 1 d . . . . .
C7 C 0.68110(6) 0.2280(2) 0.82812(6) 0.0349(4) Uani 1 1 d . . . . .
H7 H 0.675785 0.230090 0.856755 0.042 Uiso 1 1 calc R U . . .
C8 C 0.71561(6) 0.1687(2) 0.81845(6) 0.0362(4) Uani 1 1 d . . . . .
H8 H 0.738871 0.121989 0.839185 0.043 Uiso 1 1 calc R U . . .
C9 C 0.71033(5) 0.18958(17) 0.77147(5) 0.0281(3) Uani 1 1 d . . . . .
C10 C 0.73862(6) 0.12352(17) 0.74613(6) 0.0302(3) Uani 1 1 d . . . . .
C11 C 0.73790(5) 0.19330(15) 0.70270(5) 0.0258(3) Uani 1 1 d . . . . .
C12 C 0.77338(5) 0.20782(18) 0.68414(6) 0.0302(3) Uani 1 1 d . . . . .
H12 H 0.802776 0.183514 0.698358 0.036 Uiso 1 1 calc R U . . .
C13 C 0.75700(5) 0.26351(18) 0.64186(6) 0.0295(3) Uani 1 1 d . . . . .
H13 H 0.773014 0.286194 0.621492 0.035 Uiso 1 1 calc R U . . .
C14 C 0.71145(5) 0.28092(15) 0.63426(5) 0.0242(3) Uani 1 1 d . . . . .
C15 C 0.68051(5) 0.31384(15) 0.59380(5) 0.0244(3) Uani 1 1 d . . . . .
C16 C 0.63540(5) 0.30796(15) 0.58548(5) 0.0240(3) Uani 1 1 d . . . . .
C17 C 0.60271(5) 0.30625(16) 0.54296(5) 0.0275(3) Uani 1 1 d . . . . .
H17 H 0.606648 0.324365 0.514245 0.033 Uiso 1 1 calc R U . . .
C18 C 0.56397(5) 0.27302(16) 0.55152(5) 0.0275(3) Uani 1 1 d . . . . .
C19 C 0.57397(5) 0.25909(18) 0.59919(6) 0.0296(3) Uani 1 1 d . . . . .
H19 H 0.553462 0.236050 0.614685 0.036 Uiso 1 1 calc R U . . .
C20 C 0.59929(5) 0.3695(2) 0.82147(6) 0.0323(3) Uani 1 1 d . . . . .
C21 C 0.56383(6) 0.2976(2) 0.82605(7) 0.0384(4) Uani 1 1 d . . . . .
C22 C 0.54849(7) 0.3138(3) 0.86330(8) 0.0467(5) Uani 1 1 d . . . . .
C23 C 0.56826(7) 0.4046(3) 0.89633(7) 0.0495(5) Uani 1 1 d . . . . .
C24 C 0.60304(7) 0.4791(3) 0.89278(7) 0.0476(5) Uani 1 1 d . . . . .
C25 C 0.61826(6) 0.4609(2) 0.85566(6) 0.0382(4) Uani 1 1 d . . . . .
C26 C 0.71956(8) -0.02098(19) 0.73234(8) 0.0461(5) Uani 1 1 d . . . . .
H26A H 0.737977 -0.069615 0.717283 0.069 Uiso 1 1 calc R U . . .
H26B H 0.690082 -0.013088 0.711627 0.069 Uiso 1 1 calc R U . . .
H26C H 0.718670 -0.070899 0.759450 0.069 Uiso 1 1 calc R U . . .
C28 C 0.69577(5) 0.34732(17) 0.55369(5) 0.0258(3) Uani 1 1 d . . . . .
C27 C 0.78544(6) 0.1084(2) 0.77699(6) 0.0394(4) Uani 1 1 d . . . . .
H27A H 0.803067 0.062428 0.760430 0.059 Uiso 1 1 calc R U . . .
H27B H 0.785448 0.054871 0.803692 0.059 Uiso 1 1 calc R U . . .
H27C H 0.797671 0.198210 0.786539 0.059 Uiso 1 1 calc R U . . .
C29 C 0.71439(6) 0.47105(18) 0.54962(6) 0.0316(3) Uani 1 1 d . . . . .
C30 C 0.72589(6) 0.50505(19) 0.51106(7) 0.0370(4) Uani 1 1 d . . . . .
C31 C 0.71825(6) 0.4157(2) 0.47562(6) 0.0371(4) Uani 1 1 d . . . . .
C32 C 0.70032(6) 0.2910(2) 0.47876(6) 0.0333(3) Uani 1 1 d . . . . .
C33 C 0.68974(5) 0.25775(18) 0.51763(6) 0.0286(3) Uani 1 1 d . . . . .
C34 C 0.50555(6) 0.6274(2) 0.66907(6) 0.0384(4) Uani 1 1 d . . . . .
C35 C 0.47866(7) 0.7099(2) 0.65108(7) 0.0412(4) Uani 1 1 d . . . . .
C36 C 0.44719(7) 0.8125(2) 0.63069(7) 0.0408(4) Uani 1 1 d . . . . .
C37 C 0.41813(8) 0.8583(3) 0.65329(8) 0.0532(6) Uani 1 1 d . . . . .
H37 H 0.418557 0.819046 0.681468 0.064 Uiso 1 1 calc R U . . .
C38 C 0.38873(8) 0.9602(3) 0.63505(8) 0.0566(6) Uani 1 1 d . . . . .
H38 H 0.369273 0.990976 0.650851 0.068 Uiso 1 1 calc R U . . .
C39 C 0.38758(7) 1.0175(2) 0.59393(7) 0.0439(5) Uani 1 1 d . . . . .
C40 C 0.41540(7) 0.9720(2) 0.57062(7) 0.0490(5) Uani 1 1 d . . . . .
H40 H 0.414352 1.010177 0.542116 0.059 Uiso 1 1 calc R U . . .
C41 C 0.44515(7) 0.8693(3) 0.58922(7) 0.0502(5) Uani 1 1 d . . . . .
H41 H 0.464275 0.837964 0.573113 0.060 Uiso 1 1 calc R U . . .
C42 C 0.52213(6) 0.25472(19) 0.51976(6) 0.0312(3) Uani 1 1 d . . . . .
C43 C 0.48678(6) 0.23901(19) 0.49406(6) 0.0331(3) Uani 1 1 d . . . . .
C44 C 0.44344(6) 0.22326(18) 0.46428(6) 0.0317(3) Uani 1 1 d . . . . .
C45 C 0.42000(6) 0.3364(2) 0.44252(8) 0.0435(5) Uani 1 1 d . . . . .
H45 H 0.433356 0.423176 0.446559 0.052 Uiso 1 1 calc R U . . .
C46 C 0.37769(6) 0.32272(19) 0.41530(8) 0.0447(5) Uani 1 1 d . . . . .
H46 H 0.362328 0.399772 0.400376 0.054 Uiso 1 1 calc R U . . .
C47 C 0.35746(6) 0.19667(18) 0.40964(6) 0.0323(3) Uani 1 1 d . . . . .
C48 C 0.38040(6) 0.08322(17) 0.43071(6) 0.0316(3) Uani 1 1 d . . . . .
H48 H 0.366889 -0.003302 0.426796 0.038 Uiso 1 1 calc R U . . .
C49 C 0.42316(6) 0.09745(18) 0.45749(6) 0.0323(3) Uani 1 1 d . . . . .
H49 H 0.438835 0.019673 0.471429 0.039 Uiso 1 1 calc R U . . .
C50 C 0.35384(8) 1.1767(2) 0.53613(8) 0.0511(5) Uani 1 1 d . . . . .
H50A H 0.331720 1.248060 0.529799 0.077 Uiso 1 1 calc R U . . .
H50B H 0.345292 1.106110 0.512918 0.077 Uiso 1 1 calc R U . . .
H50C H 0.381808 1.215375 0.535915 0.077 Uiso 1 1 calc R U . . .
C51 C 0.29085(7) 0.0773(2) 0.38529(8) 0.0445(5) Uani 1 1 d . . . . .
H51A H 0.260546 0.091662 0.367456 0.067 Uiso 1 1 calc R U . . .
H51B H 0.292252 0.060391 0.416925 0.067 Uiso 1 1 calc R U . . .
H51C H 0.302622 -0.001026 0.373313 0.067 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 2.0217(14) . ?
Pd1 N2 2.0100(13) . ?
Pd1 N3 2.0050(13) . ?
Pd1 N4 2.0068(13) . ?
F1 C21 1.329(2) . ?
F2 C22 1.336(2) . ?
F3 C23 1.340(2) . ?
F4 C24 1.340(3) . ?
F5 C25 1.343(2) . ?
F6 C29 1.335(2) . ?
F7 C30 1.336(2) . ?
F8 C31 1.338(2) . ?
F9 C32 1.335(2) . ?
F10 C33 1.337(2) . ?
O1 C39 1.374(2) . ?
O1 C50 1.418(3) . ?
O2 C47 1.361(2) . ?
O2 C51 1.417(2) . ?
N1 C1 1.339(2) . ?
N1 C4 1.395(2) . ?
N2 C6 1.405(2) . ?
N2 C9 1.344(2) . ?
N3 C11 1.334(2) . ?
N3 C14 1.404(2) . ?
N4 C16 1.3878(19) . ?
N4 C19 1.336(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.421(2) . ?
C2 C3 1.386(2) . ?
C2 C34 1.422(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(2) . ?
C4 C5 1.405(2) . ?
C5 C6 1.379(2) . ?
C5 C20 1.499(2) . ?
C6 C7 1.431(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.427(2) . ?
C9 C10 1.512(2) . ?
C10 C11 1.503(2) . ?
C10 C26 1.562(3) . ?
C10 C27 1.537(2) . ?
C11 C12 1.428(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.426(2) . ?
C14 C15 1.390(2) . ?
C15 C16 1.400(2) . ?
C15 C28 1.499(2) . ?
C16 C17 1.423(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C18 C19 1.420(2) . ?
C18 C42 1.427(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(2) . ?
C20 C25 1.388(3) . ?
C21 C22 1.389(3) . ?
C22 C23 1.368(4) . ?
C23 C24 1.370(3) . ?
C24 C25 1.385(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C29 1.383(2) . ?
C28 C33 1.391(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.389(3) . ?
C30 C31 1.371(3) . ?
C31 C32 1.375(3) . ?
C32 C33 1.381(2) . ?
C34 C35 1.200(3) . ?
C35 C36 1.441(3) . ?
C36 C37 1.397(3) . ?
C36 C41 1.383(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(3) . ?
C39 C40 1.379(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.397(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.192(2) . ?
C43 C44 1.437(2) . ?
C44 C45 1.404(3) . ?
C44 C49 1.390(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(3) . ?
C47 C48 1.394(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.390(2) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
N2 Pd1 N1 91.01(6) . . ?
N3 Pd1 N1 165.43(6) . . ?
N3 Pd1 N2 90.66(5) . . ?
N3 Pd1 N4 88.35(5) . . ?
N4 Pd1 N1 92.33(5) . . ?
N4 Pd1 N2 170.44(6) . . ?
C39 O1 C50 117.65(17) . . ?
C47 O2 C51 116.94(15) . . ?
C1 N1 Pd1 126.37(12) . . ?
C1 N1 C4 106.47(14) . . ?
C4 N1 Pd1 126.67(11) . . ?
C6 N2 Pd1 125.54(11) . . ?
C9 N2 Pd1 125.87(11) . . ?
C9 N2 C6 107.09(13) . . ?
C11 N3 Pd1 127.09(11) . . ?
C11 N3 C14 107.81(13) . . ?
C14 N3 Pd1 122.39(10) . . ?
C16 N4 Pd1 125.82(10) . . ?
C19 N4 Pd1 126.84(11) . . ?
C19 N4 C16 107.29(13) . . ?
N1 C1 H1 124.3 . . ?
N1 C1 C2 111.37(15) . . ?
C2 C1 H1 124.3 . . ?
C1 C2 C34 125.24(17) . . ?
C3 C2 C1 105.84(15) . . ?
C3 C2 C34 128.86(17) . . ?
C2 C3 H3 126.5 . . ?
C2 C3 C4 107.09(15) . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C3 109.20(15) . . ?
N1 C4 C5 123.72(15) . . ?
C5 C4 C3 126.76(15) . . ?
C4 C5 C20 115.49(15) . . ?
C6 C5 C4 126.89(15) . . ?
C6 C5 C20 117.62(14) . . ?
N2 C6 C7 108.25(14) . . ?
C5 C6 N2 125.06(14) . . ?
C5 C6 C7 126.64(15) . . ?
C6 C7 H7 126.5 . . ?
C8 C7 C6 107.09(15) . . ?
C8 C7 H7 126.5 . . ?
C7 C8 H8 126.3 . . ?
C7 C8 C9 107.40(15) . . ?
C9 C8 H8 126.3 . . ?
N2 C9 C8 110.15(15) . . ?
N2 C9 C10 125.70(14) . . ?
C8 C9 C10 123.69(15) . . ?
C9 C10 C26 106.70(15) . . ?
C9 C10 C27 110.51(14) . . ?
C11 C10 C9 114.27(13) . . ?
C11 C10 C26 105.82(14) . . ?
C11 C10 C27 110.77(15) . . ?
C27 C10 C26 108.42(15) . . ?
N3 C11 C10 122.63(15) . . ?
N3 C11 C12 110.02(14) . . ?
C12 C11 C10 126.89(15) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 C11 107.08(14) . . ?
C13 C12 H12 126.5 . . ?
C12 C13 H13 126.4 . . ?
C12 C13 C14 107.13(15) . . ?
C14 C13 H13 126.4 . . ?
N3 C14 C13 107.95(14) . . ?
C15 C14 N3 123.86(14) . . ?
C15 C14 C13 127.40(15) . . ?
C14 C15 C16 125.91(14) . . ?
C14 C15 C28 118.31(14) . . ?
C16 C15 C28 115.55(14) . . ?
N4 C16 C15 122.62(14) . . ?
N4 C16 C17 108.74(14) . . ?
C15 C16 C17 128.06(15) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 C16 106.81(14) . . ?
C18 C17 H17 126.6 . . ?
C17 C18 C19 106.12(14) . . ?
C17 C18 C42 128.21(15) . . ?
C19 C18 C42 125.66(16) . . ?
N4 C19 C18 110.94(15) . . ?
N4 C19 H19 124.5 . . ?
C18 C19 H19 124.5 . . ?
C21 C20 C5 121.27(17) . . ?
C21 C20 C25 116.53(16) . . ?
C25 C20 C5 122.17(16) . . ?
F1 C21 C20 119.70(17) . . ?
F1 C21 C22 118.34(18) . . ?
C20 C21 C22 122.0(2) . . ?
F2 C22 C21 119.7(2) . . ?
F2 C22 C23 120.75(19) . . ?
C23 C22 C21 119.59(19) . . ?
F3 C23 C22 120.0(2) . . ?
F3 C23 C24 119.7(2) . . ?
C22 C23 C24 120.28(18) . . ?
F4 C24 C23 119.83(19) . . ?
F4 C24 C25 120.6(2) . . ?
C23 C24 C25 119.5(2) . . ?
F5 C25 C20 120.10(16) . . ?
F5 C25 C24 117.79(19) . . ?
C24 C25 C20 122.10(19) . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C28 C15 121.74(15) . . ?
C29 C28 C33 116.81(15) . . ?
C33 C28 C15 121.36(14) . . ?
C10 C27 H27A 109.5 . . ?
C10 C27 H27B 109.5 . . ?
C10 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F6 C29 C28 120.00(15) . . ?
F6 C29 C30 118.44(16) . . ?
C28 C29 C30 121.55(17) . . ?
F7 C30 C29 119.92(18) . . ?
F7 C30 C31 120.10(17) . . ?
C31 C30 C29 119.98(16) . . ?
F8 C31 C30 120.21(18) . . ?
F8 C31 C32 119.78(18) . . ?
C30 C31 C32 120.00(16) . . ?
F9 C32 C31 120.09(16) . . ?
F9 C32 C33 120.57(17) . . ?
C31 C32 C33 119.33(17) . . ?
F10 C33 C28 120.22(14) . . ?
F10 C33 C32 117.51(15) . . ?
C32 C33 C28 122.28(16) . . ?
C35 C34 C2 177.3(2) . . ?
C34 C35 C36 177.9(2) . . ?
C37 C36 C35 119.8(2) . . ?
C41 C36 C35 121.79(19) . . ?
C41 C36 C37 118.41(19) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(2) . . ?
C39 C38 H38 119.9 . . ?
O1 C39 C38 115.62(19) . . ?
O1 C39 C40 124.3(2) . . ?
C40 C39 C38 120.08(19) . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.5(2) . . ?
C41 C40 H40 120.2 . . ?
C36 C41 C40 121.07(19) . . ?
C36 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C18 178.45(19) . . ?
C42 C43 C44 177.7(2) . . ?
C45 C44 C43 120.34(17) . . ?
C49 C44 C43 121.21(16) . . ?
C49 C44 C45 118.42(16) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.60(18) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.37(18) . . ?
C47 C46 H46 119.8 . . ?
O2 C47 C46 115.93(16) . . ?
O2 C47 C48 124.35(16) . . ?
C46 C47 C48 119.71(16) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 C47 119.58(16) . . ?
C49 C48 H48 120.2 . . ?
C44 C49 H49 119.4 . . ?
C48 C49 C44 121.30(16) . . ?
C48 C49 H49 119.4 . . ?
O1 C50 H50A 109.5 . . ?
O1 C50 H50B 109.5 . . ?
O1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O2 C51 H51A 109.5 . . ?
O2 C51 H51B 109.5 . . ?
O2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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 C1 C2 -174.06(13) . . . . ?
Pd1 N1 C4 C3 174.24(12) . . . . ?
Pd1 N1 C4 C5 0.4(3) . . . . ?
Pd1 N2 C6 C5 -9.8(2) . . . . ?
Pd1 N2 C6 C7 167.77(12) . . . . ?
Pd1 N2 C9 C8 -167.89(12) . . . . ?
Pd1 N2 C9 C10 4.5(2) . . . . ?
Pd1 N3 C11 C10 25.8(2) . . . . ?
Pd1 N3 C11 C12 -161.51(11) . . . . ?
Pd1 N3 C14 C13 161.96(11) . . . . ?
Pd1 N3 C14 C15 -27.5(2) . . . . ?
Pd1 N4 C16 C15 13.6(2) . . . . ?
Pd1 N4 C16 C17 -174.53(11) . . . . ?
Pd1 N4 C19 C18 175.46(11) . . . . ?
F1 C21 C22 F2 0.5(3) . . . . ?
F1 C21 C22 C23 -179.6(2) . . . . ?
F2 C22 C23 F3 -1.0(3) . . . . ?
F2 C22 C23 C24 179.7(2) . . . . ?
F3 C23 C24 F4 0.3(3) . . . . ?
F3 C23 C24 C25 -179.8(2) . . . . ?
F4 C24 C25 F5 -1.1(3) . . . . ?
F4 C24 C25 C20 -179.9(2) . . . . ?
F6 C29 C30 F7 1.2(3) . . . . ?
F6 C29 C30 C31 -178.20(17) . . . . ?
F7 C30 C31 F8 -0.2(3) . . . . ?
F7 C30 C31 C32 178.79(17) . . . . ?
F8 C31 C32 F9 0.7(3) . . . . ?
F8 C31 C32 C33 179.74(16) . . . . ?
F9 C32 C33 F10 0.7(3) . . . . ?
F9 C32 C33 C28 -179.62(16) . . . . ?
O1 C39 C40 C41 178.7(2) . . . . ?
O2 C47 C48 C49 179.79(18) . . . . ?
N1 C1 C2 C3 0.9(2) . . . . ?
N1 C1 C2 C34 178.36(19) . . . . ?
N1 C4 C5 C6 5.5(3) . . . . ?
N1 C4 C5 C20 -175.15(16) . . . . ?
N2 C6 C7 C8 -0.5(2) . . . . ?
N2 C9 C10 C11 28.4(2) . . . . ?
N2 C9 C10 C26 -88.2(2) . . . . ?
N2 C9 C10 C27 154.13(17) . . . . ?
N3 C11 C12 C13 0.64(19) . . . . ?
N3 C14 C15 C16 -0.1(2) . . . . ?
N3 C14 C15 C28 -174.40(14) . . . . ?
N4 C16 C17 C18 -2.92(18) . . . . ?
C1 N1 C4 C3 1.9(2) . . . . ?
C1 N1 C4 C5 -171.84(17) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C2 C3 C4 N1 -1.4(2) . . . . ?
C2 C3 C4 C5 172.12(18) . . . . ?
C3 C4 C5 C6 -167.19(18) . . . . ?
C3 C4 C5 C20 12.2(3) . . . . ?
C4 N1 C1 C2 -1.7(2) . . . . ?
C4 C5 C6 N2 -0.5(3) . . . . ?
C4 C5 C6 C7 -177.63(18) . . . . ?
C4 C5 C20 C21 70.9(2) . . . . ?
C4 C5 C20 C25 -107.2(2) . . . . ?
C5 C6 C7 C8 177.01(18) . . . . ?
C5 C20 C21 F1 1.2(3) . . . . ?
C5 C20 C21 C22 -179.49(19) . . . . ?
C5 C20 C25 F5 0.1(3) . . . . ?
C5 C20 C25 C24 178.84(19) . . . . ?
C6 N2 C9 C8 -1.27(19) . . . . ?
C6 N2 C9 C10 171.16(15) . . . . ?
C6 C5 C20 C21 -109.7(2) . . . . ?
C6 C5 C20 C25 72.2(2) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C7 C8 C9 N2 1.0(2) . . . . ?
C7 C8 C9 C10 -171.63(17) . . . . ?
C8 C9 C10 C11 -160.16(16) . . . . ?
C8 C9 C10 C26 83.3(2) . . . . ?
C8 C9 C10 C27 -34.4(2) . . . . ?
C9 N2 C6 C5 -176.45(16) . . . . ?
C9 N2 C6 C7 1.09(19) . . . . ?
C9 C10 C11 N3 -44.2(2) . . . . ?
C9 C10 C11 C12 144.34(16) . . . . ?
C10 C11 C12 C13 172.95(16) . . . . ?
C11 N3 C14 C13 -0.58(17) . . . . ?
C11 N3 C14 C15 169.95(15) . . . . ?
C11 C12 C13 C14 -0.96(19) . . . . ?
C12 C13 C14 N3 0.97(18) . . . . ?
C12 C13 C14 C15 -169.12(16) . . . . ?
C13 C14 C15 C16 168.49(16) . . . . ?
C13 C14 C15 C28 -5.8(2) . . . . ?
C14 N3 C11 C10 -172.73(14) . . . . ?
C14 N3 C11 C12 -0.02(17) . . . . ?
C14 C15 C16 N4 7.8(2) . . . . ?
C14 C15 C16 C17 -162.39(16) . . . . ?
C14 C15 C28 C29 -76.4(2) . . . . ?
C14 C15 C28 C33 107.07(18) . . . . ?
C15 C16 C17 C18 168.40(15) . . . . ?
C15 C28 C29 F6 3.4(2) . . . . ?
C15 C28 C29 C30 -175.74(16) . . . . ?
C15 C28 C33 F10 -5.7(2) . . . . ?
C15 C28 C33 C32 174.59(16) . . . . ?
C16 N4 C19 C18 -2.17(19) . . . . ?
C16 C15 C28 C29 108.78(18) . . . . ?
C16 C15 C28 C33 -67.8(2) . . . . ?
C16 C17 C18 C19 1.57(18) . . . . ?
C16 C17 C18 C42 -177.99(16) . . . . ?
C17 C18 C19 N4 0.4(2) . . . . ?
C19 N4 C16 C15 -168.75(15) . . . . ?
C19 N4 C16 C17 3.14(18) . . . . ?
C20 C5 C6 N2 -179.88(16) . . . . ?
C20 C5 C6 C7 3.0(3) . . . . ?
C20 C21 C22 F2 -178.77(19) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C21 C20 C25 F5 -178.08(18) . . . . ?
C21 C20 C25 C24 0.7(3) . . . . ?
C21 C22 C23 F3 179.2(2) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 F4 179.6(2) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C24 C25 F5 179.0(2) . . . . ?
C23 C24 C25 C20 0.2(3) . . . . ?
C25 C20 C21 F1 179.42(18) . . . . ?
C25 C20 C21 C22 -1.3(3) . . . . ?
C26 C10 C11 N3 72.9(2) . . . . ?
C26 C10 C11 C12 -98.6(2) . . . . ?
C28 C15 C16 N4 -177.77(14) . . . . ?
C28 C15 C16 C17 12.0(2) . . . . ?
C28 C29 C30 F7 -179.64(16) . . . . ?
C28 C29 C30 C31 1.0(3) . . . . ?
C27 C10 C11 N3 -169.84(15) . . . . ?
C27 C10 C11 C12 18.7(2) . . . . ?
C29 C28 C33 F10 177.57(15) . . . . ?
C29 C28 C33 C32 -2.1(3) . . . . ?
C29 C30 C31 F8 179.14(17) . . . . ?
C29 C30 C31 C32 -1.8(3) . . . . ?
C30 C31 C32 F9 -178.36(17) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
C31 C32 C33 F10 -178.38(16) . . . . ?
C31 C32 C33 C28 1.3(3) . . . . ?
C33 C28 C29 F6 -179.88(15) . . . . ?
C33 C28 C29 C30 1.0(3) . . . . ?
C34 C2 C3 C4 -177.0(2) . . . . ?
C35 C36 C37 C38 177.6(2) . . . . ?
C35 C36 C41 C40 -177.8(2) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
C37 C36 C41 C40 1.3(4) . . . . ?
C37 C38 C39 O1 -178.9(2) . . . . ?
C37 C38 C39 C40 0.8(4) . . . . ?
C38 C39 C40 C41 -1.0(4) . . . . ?
C39 C40 C41 C36 -0.1(4) . . . . ?
C41 C36 C37 C38 -1.5(4) . . . . ?
C42 C18 C19 N4 179.92(16) . . . . ?
C43 C44 C45 C46 -177.4(2) . . . . ?
C43 C44 C49 C48 176.34(17) . . . . ?
C44 C45 C46 C47 1.0(4) . . . . ?
C45 C44 C49 C48 -1.4(3) . . . . ?
C45 C46 C47 O2 179.2(2) . . . . ?
C45 C46 C47 C48 -1.5(3) . . . . ?
C46 C47 C48 C49 0.5(3) . . . . ?
C47 C48 C49 C44 1.0(3) . . . . ?
C49 C44 C45 C46 0.4(3) . . . . ?
C50 O1 C39 C38 -176.9(2) . . . . ?
C50 O1 C39 C40 3.4(3) . . . . ?
C51 O2 C47 C46 -164.4(2) . . . . ?
C51 O2 C47 C48 16.3(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 432 electrons were 
found in a volume of 1236Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.25[CH2Cl2] per Asymmetric Unit 
which account for 420 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.410 0.750 308.6 107.5 '2.5 CH2Cl2'
2 0.000 0.590 0.250 308.6 106.9 '2.5 CH2Cl2'
3 0.500 0.090 0.250 308.6 106.9 '2.5 CH2Cl2'
4 0.500 0.910 0.750 308.6 107.5 '2.5 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_joer288
_audit_block_doi                 10.5517/ccdc.csd.cc28cdy0
_database_code_depnum_ccdc_archive 'CCDC 2096342'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-927xz 2023
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H22 F10 N6 Pd, 1.333[CH2Cl2]'
_chemical_formula_sum            'C52.34 H24.66 Cl2.66 F10 N6 Pd'
_chemical_formula_weight         1128.22
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   44.559(2)
_cell_length_b                   11.8743(6)
_cell_length_c                   31.6316(16)
_cell_angle_alpha                90
_cell_angle_beta                 122.151(2)
_cell_angle_gamma                90
_cell_volume                     14170.1(13)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.65
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.955
_shelx_estimated_absorpt_T_min   0.788
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0627 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.9297.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6743
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 -1.00 0.0270
0.00 1.00 1.00 0.0370
-3.00 -1.00 -3.00 0.1970
3.00 1.00 3.00 0.1120
0.00 1.00 -1.00 0.1000
3.00 3.00 1.00 0.1110
-1.00 -3.00 1.00 0.1030
1.00 -1.00 3.00 0.1190
-2.00 -1.00 -3.00 0.1870

_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.074
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            180701
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.640
_diffrn_reflns_theta_min         1.316
_diffrn_ambient_temperature      150.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                24929
_reflns_number_total             32729
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.143(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1842
_refine_ls_number_reflns         32729
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.857(18)
 0.143(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Fixed X: Pd1(0.79719)
 Fixed Z: Pd1(0.90134)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C19(H19),
 C37(H37), C38(H38), C40(H40), C41(H41), C45(H45), C46(H46), C48(H48), C49(H49),
  C1(H1), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C19(H19),
 C37(H37), C38(H38), C40(H40), C41(H41), C45(H45), C46(H46), C48(H48), C49(H49),
  C1(H1), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C19(H19),
 C37(H37), C38(H38), C40(H40), C41(H41), C45(H45), C46(H46), C48(H48), C49(H49)
4.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C27(H27A,H27B,H27C), C26(H26A,H26B,
 H26C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_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_1 Pd 0.797190 0.62819(4) 1.05663(2) 0.02940(11) Uani 1 1 d . . . . .
F1_1 F 0.71347(14) 0.4664(4) 0.86659(19) 0.0750(15) Uani 1 1 d . . . . .
F2_1 F 0.67039(15) 0.4758(5) 0.76619(19) 0.0851(16) Uani 1 1 d . . . . .
F3_1 F 0.64650(12) 0.6780(6) 0.72169(16) 0.0811(16) Uani 1 1 d . . . . .
F4_1 F 0.66767(15) 0.8707(5) 0.77736(19) 0.0865(17) Uani 1 1 d . . . . .
F5_1 F 0.71306(14) 0.8606(4) 0.87601(18) 0.0659(13) Uani 1 1 d . . . . .
F6_1 F 0.87546(13) 0.5952(4) 1.26829(17) 0.0633(13) Uani 1 1 d . . . . .
F7_1 F 0.92601(14) 0.6823(4) 1.35721(17) 0.0720(15) Uani 1 1 d . . . . .
F8_1 F 0.96815(12) 0.8496(4) 1.36234(16) 0.0580(12) Uani 1 1 d . . . . .
F9_1 F 0.95999(15) 0.9347(5) 1.27764(19) 0.090(2) Uani 1 1 d . . . . .
F10_1 F 0.91055(14) 0.8479(5) 1.18854(17) 0.0766(16) Uani 1 1 d . . . . .
N1_1 N 0.80211(15) 0.6142(5) 0.9974(2) 0.0376(14) Uani 1 1 d . . . . .
N2_1 N 0.74665(13) 0.6752(5) 1.01257(19) 0.0328(12) Uani 1 1 d . . . . .
N3_1 N 0.79783(14) 0.6819(5) 1.1168(2) 0.0322(12) Uani 1 1 d . . . . .
N4_1 N 0.84423(14) 0.5600(4) 1.1030(2) 0.0305(12) Uani 1 1 d . . . . .
N5_1 N 1.01354(19) 0.5170(7) 0.8958(3) 0.066(2) Uani 1 1 d . . . . .
N6_1 N 1.0152(2) -0.2386(7) 1.2121(4) 0.091(3) Uani 1 1 d . . . . .
C1_1 C 0.83258(18) 0.6084(6) 0.9993(3) 0.0389(16) Uani 1 1 d . . . . .
H1_1 H 0.854917 0.597641 1.029310 0.047 Uiso 1 1 calc R U . . .
C2_1 C 0.82818(18) 0.6201(6) 0.9520(3) 0.0376(16) Uani 1 1 d . . . . .
C3_1 C 0.79167(18) 0.6348(6) 0.9189(3) 0.0393(17) Uani 1 1 d . . . . .
H3_1 H 0.779873 0.644248 0.883798 0.047 Uiso 1 1 calc R U . . .
C4_1 C 0.77557(18) 0.6331(5) 0.9468(2) 0.0348(15) Uani 1 1 d . . . . .
C5_1 C 0.74058(17) 0.6572(6) 0.9309(2) 0.0357(15) Uani 1 1 d . . . . .
C6_1 C 0.72630(16) 0.6761(6) 0.9591(3) 0.0338(15) Uani 1 1 d . . . . .
C7_1 C 0.69120(17) 0.7028(6) 0.9435(3) 0.0389(16) Uani 1 1 d . . . . .
H7_1 H 0.672002 0.708950 0.909788 0.047 Uiso 1 1 calc R U . . .
C8_1 C 0.68919(17) 0.7183(6) 0.9841(3) 0.0389(16) Uani 1 1 d . . . . .
H8_1 H 0.668627 0.738661 0.984213 0.047 Uiso 1 1 calc R U . . .
C9_1 C 0.72397(17) 0.6984(5) 1.0271(3) 0.0335(15) Uani 1 1 d . . . . .
C10_1 C 0.73291(18) 0.6918(6) 1.0801(3) 0.0372(16) Uani 1 1 d . . . . .
C11_1 C 0.76992(17) 0.7252(5) 1.1161(2) 0.0325(14) Uani 1 1 d . . . . .
C12_1 C 0.7833(2) 0.7960(6) 1.1610(3) 0.0450(18) Uani 1 1 d . . . . .
H12_1 H 0.769213 0.836837 1.170148 0.054 Uiso 1 1 calc R U . . .
C13_1 C 0.81884(19) 0.7923(6) 1.1866(3) 0.0403(16) Uani 1 1 d . . . . .
H13_1 H 0.834619 0.830936 1.216848 0.048 Uiso 1 1 calc R U . . .
C14_1 C 0.82849(17) 0.7189(5) 1.1597(2) 0.0323(15) Uani 1 1 d . . . . .
C15_1 C 0.86225(16) 0.6795(5) 1.1764(2) 0.0308(14) Uani 1 1 d . . . . .
C16_1 C 0.86989(17) 0.5968(6) 1.1515(2) 0.0328(15) Uani 1 1 d . . . . .
C17_1 C 0.89910(16) 0.5239(6) 1.1723(2) 0.0362(15) Uani 1 1 d . . . . .
H17_1 H 0.920244 0.531295 1.204243 0.043 Uiso 1 1 calc R U . . .
C18_1 C 0.89149(18) 0.4379(6) 1.1376(3) 0.0396(17) Uani 1 1 d . . . . .
C19_1 C 0.85789(17) 0.4650(6) 1.0959(2) 0.0349(15) Uani 1 1 d . . . . .
H19_1 H 0.846108 0.421544 1.066092 0.042 Uiso 1 1 calc R U . . .
C20_1 C 0.71568(17) 0.6651(6) 0.8745(2) 0.0406(16) Uani 1 1 d . . . . .
C21_1 C 0.7034(2) 0.5671(8) 0.8462(3) 0.052(2) Uani 1 1 d . . . . .
C22_1 C 0.6802(2) 0.5708(8) 0.7946(3) 0.061(2) Uani 1 1 d . . . . .
C23_1 C 0.6690(2) 0.6728(8) 0.7712(3) 0.057(2) Uani 1 1 d . . . . .
C24_1 C 0.6789(2) 0.7687(8) 0.7991(3) 0.060(2) Uani 1 1 d . . . . .
C25_1 C 0.70305(19) 0.7630(7) 0.8506(3) 0.0498(18) Uani 1 1 d . . . . .
C26_1 C 0.72962(19) 0.5685(6) 1.0916(3) 0.0413(17) Uani 1 1 d . . . . .
H26A_1 H 0.737633 0.561053 1.126926 0.062 Uiso 1 1 calc R U . . .
H26B_1 H 0.744303 0.521012 1.084278 0.062 Uiso 1 1 calc R U . . .
H26C_1 H 0.704810 0.544649 1.070868 0.062 Uiso 1 1 calc R U . . .
C28_1 C 0.89185(17) 0.7199(5) 1.2261(2) 0.0322(14) Uani 1 1 d . . . . .
C27_1 C 0.7064(2) 0.7609(7) 1.0864(3) 0.051(2) Uani 1 1 d . . . . .
H27A_1 H 0.712021 0.752972 1.120730 0.076 Uiso 1 1 calc R U . . .
H27B_1 H 0.682352 0.733474 1.063078 0.076 Uiso 1 1 calc R U . . .
H27C_1 H 0.708071 0.840388 1.079552 0.076 Uiso 1 1 calc R U . . .
C29_1 C 0.89652(19) 0.6787(6) 1.2696(3) 0.0409(17) Uani 1 1 d . . . . .
C30_1 C 0.9223(2) 0.7214(6) 1.3158(3) 0.0404(17) Uani 1 1 d . . . . .
C31_1 C 0.94370(19) 0.8061(6) 1.3186(3) 0.0420(17) Uani 1 1 d . . . . .
C32_1 C 0.9392(2) 0.8498(7) 1.2746(3) 0.056(2) Uani 1 1 d . . . . .
C33_1 C 0.9141(2) 0.8056(7) 1.2308(3) 0.0469(18) Uani 1 1 d . . . . .
C34_1 C 0.85565(18) 0.6146(6) 0.9417(3) 0.0414(17) Uani 1 1 d . . . . .
C35_1 C 0.8800(2) 0.6073(6) 0.9361(3) 0.0432(17) Uani 1 1 d . . . . .
C36_1 C 0.90946(18) 0.5932(6) 0.9300(2) 0.0377(15) Uani 1 1 d . . . . .
C37_1 C 0.9032(2) 0.6019(7) 0.8813(3) 0.0495(19) Uani 1 1 d . . . . .
H37_1 H 0.880254 0.620954 0.854013 0.059 Uiso 1 1 calc R U . . .
C38_1 C 0.9304(2) 0.5826(6) 0.8737(3) 0.0459(18) Uani 1 1 d . . . . .
H38_1 H 0.926051 0.588335 0.840907 0.055 Uiso 1 1 calc R U . . .
C39_1 C 0.9630(2) 0.5559(6) 0.9116(3) 0.0442(18) Uani 1 1 d . . . . .
C40_1 C 0.9698(2) 0.5545(7) 0.9597(3) 0.055(2) Uani 1 1 d . . . . .
H40_1 H 0.993437 0.542835 0.986804 0.066 Uiso 1 1 calc R U . . .
C41_1 C 0.9437(2) 0.5692(8) 0.9692(3) 0.054(2) Uani 1 1 d . . . . .
H41_1 H 0.948817 0.563250 1.002392 0.065 Uiso 1 1 calc R U . . .
C42_1 C 0.9118(2) 0.3414(7) 1.1428(3) 0.0497(19) Uani 1 1 d . . . . .
C43_1 C 0.92944(19) 0.2598(7) 1.1487(3) 0.050(2) Uani 1 1 d . . . . .
C44_1 C 0.9491(2) 0.1566(7) 1.1601(3) 0.0466(18) Uani 1 1 d . . . . .
C45_1 C 0.9332(2) 0.0639(7) 1.1308(3) 0.0499(19) Uani 1 1 d . . . . .
H45_1 H 0.910254 0.069380 1.101289 0.060 Uiso 1 1 calc R U . . .
C46_1 C 0.9510(2) -0.0375(7) 1.1448(3) 0.0483(18) Uani 1 1 d . . . . .
H46_1 H 0.939538 -0.103138 1.125828 0.058 Uiso 1 1 calc R U . . .
C47_1 C 0.9845(2) -0.0454(7) 1.1851(3) 0.054(2) Uani 1 1 d . . . . .
C48_1 C 1.0016(2) 0.0488(9) 1.2129(3) 0.074(3) Uani 1 1 d . . . . .
H48_1 H 1.025403 0.044134 1.240265 0.089 Uiso 1 1 calc R U . . .
C49_1 C 0.9839(2) 0.1489(7) 1.2008(3) 0.069(3) Uani 1 1 d . . . . .
H49_1 H 0.995430 0.213969 1.220273 0.083 Uiso 1 1 calc R U . . .
C50_1 C 0.9912(2) 0.5343(7) 0.9022(3) 0.0513(19) Uani 1 1 d . . . . .
C51_1 C 1.0018(3) -0.1533(8) 1.2005(3) 0.063(2) Uani 1 1 d . . . . .
Pd1_2 Pd 0.95794(2) 0.87120(4) 0.901340 0.03176(12) Uani 1 1 d . . . . .
F1_2 F 1.03748(16) 0.9940(4) 1.09755(19) 0.0817(17) Uani 1 1 d . . . . .
F2_2 F 1.07754(19) 0.9603(5) 1.1966(2) 0.109(2) Uani 1 1 d . . . . .
F3_2 F 1.08980(13) 0.7524(5) 1.23510(15) 0.0797(15) Uani 1 1 d . . . . .
F4_2 F 1.0592(2) 0.5747(5) 1.17324(19) 0.115(2) Uani 1 1 d . . . . .
F5_2 F 1.0228(2) 0.6043(4) 1.07482(19) 0.109(2) Uani 1 1 d . . . . .
F6_2 F 0.88139(13) 0.9060(4) 0.68626(16) 0.0636(13) Uani 1 1 d . . . . .
F7_2 F 0.83117(15) 0.8148(5) 0.59888(16) 0.0765(16) Uani 1 1 d . . . . .
F8_2 F 0.79217(12) 0.6363(4) 0.59665(17) 0.0555(12) Uani 1 1 d . . . . .
F9_2 F 0.80508(12) 0.5478(4) 0.68407(17) 0.0589(12) Uani 1 1 d . . . . .
F10_2 F 0.85381(12) 0.6386(4) 0.77096(15) 0.0531(11) Uani 1 1 d . . . . .
N1_2 N 0.94897(15) 0.8758(4) 0.9576(2) 0.0323(12) Uani 1 1 d . . . . .
N2_2 N 1.00831(14) 0.8173(5) 0.9489(2) 0.0344(13) Uani 1 1 d . . . . .
N3_2 N 0.96155(13) 0.8273(5) 0.8433(2) 0.0330(12) Uani 1 1 d . . . . .
N4_2 N 0.91058(13) 0.9432(5) 0.8515(2) 0.0337(13) Uani 1 1 d . . . . .
N5_2 N 0.7456(2) 1.0061(6) 1.0733(3) 0.067(2) Uani 1 1 d . . . . .
N6_2 N 0.7180(2) 1.6947(7) 0.7325(3) 0.073(2) Uani 1 1 d . . . . .
C1_2 C 0.91679(18) 0.8859(6) 0.9522(3) 0.0366(16) Uani 1 1 d . . . . .
H1_2 H 0.895425 0.900620 0.921257 0.044 Uiso 1 1 calc R U . . .
C2_2 C 0.91875(19) 0.8720(6) 0.9974(3) 0.0423(17) Uani 1 1 d . . . . .
C3_2 C 0.95437(19) 0.8497(6) 1.0332(3) 0.0421(17) Uani 1 1 d . . . . .
H3_2 H 0.964564 0.836983 1.067847 0.050 Uiso 1 1 calc R U . . .
C4_2 C 0.97251(17) 0.8499(6) 1.0063(3) 0.0375(16) Uani 1 1 d . . . . .
C5_2 C 1.00811(18) 0.8189(6) 1.0273(3) 0.0393(16) Uani 1 1 d . . . . .
C6_2 C 1.02364(16) 0.8006(5) 0.9999(2) 0.0346(15) Uani 1 1 d . . . . .
C7_2 C 1.06049(18) 0.7674(6) 1.0203(3) 0.0408(16) Uani 1 1 d . . . . .
H7_2 H 1.077633 0.748564 1.053958 0.049 Uiso 1 1 calc R U . . .
C8_2 C 1.06512(19) 0.7691(7) 0.9817(3) 0.0468(18) Uani 1 1 d . . . . .
H8_2 H 1.086652 0.752777 0.983564 0.056 Uiso 1 1 calc R U . . .
C9_2 C 1.03266(17) 0.7992(6) 0.9378(3) 0.0391(16) Uani 1 1 d . . . . .
C10_2 C 1.02671(17) 0.8210(6) 0.8863(3) 0.0404(17) Uani 1 1 d . . . . .
C11_2 C 0.99006(18) 0.7871(6) 0.8446(3) 0.0384(16) Uani 1 1 d . . . . .
C12_2 C 0.98029(19) 0.7220(6) 0.8024(3) 0.0444(17) Uani 1 1 d . . . . .
H12_2 H 0.995947 0.684266 0.795397 0.053 Uiso 1 1 calc R U . . .
C13_2 C 0.94450(19) 0.7224(6) 0.7734(3) 0.0401(16) Uani 1 1 d . . . . .
H13_2 H 0.930360 0.685446 0.742234 0.048 Uiso 1 1 calc R U . . .
C14_2 C 0.93194(18) 0.7888(6) 0.7985(3) 0.0359(15) Uani 1 1 d . . . . .
C15_2 C 0.89827(18) 0.8226(6) 0.7815(2) 0.0318(14) Uani 1 1 d . . . . .
C16_2 C 0.88745(16) 0.9025(6) 0.8038(2) 0.0317(14) Uani 1 1 d . . . . .
C17_2 C 0.85705(18) 0.9695(6) 0.7812(3) 0.0376(15) Uani 1 1 d . . . . .
H17_2 H 0.836479 0.959123 0.748858 0.045 Uiso 1 1 calc R U . . .
C18_2 C 0.86253(18) 1.0529(6) 0.8143(3) 0.0379(16) Uani 1 1 d . . . . .
C19_2 C 0.89626(17) 1.0325(6) 0.8578(3) 0.0356(15) Uani 1 1 d . . . . .
H19_2 H 0.906866 1.077182 0.887273 0.043 Uiso 1 1 calc R U . . .
C20_2 C 1.02955(18) 0.7986(6) 1.0824(2) 0.0414(16) Uani 1 1 d . . . . .
C21_2 C 1.0436(2) 0.8890(7) 1.1147(3) 0.0513(19) Uani 1 1 d . . . . .
C22_2 C 1.0638(2) 0.8734(8) 1.1657(3) 0.059(2) Uani 1 1 d . . . . .
C23_2 C 1.0706(2) 0.7658(9) 1.1855(3) 0.062(2) Uani 1 1 d . . . . .
C24_2 C 1.0563(2) 0.6778(7) 1.1542(3) 0.062(2) Uani 1 1 d . . . . .
C25_2 C 1.0363(2) 0.6947(7) 1.1033(3) 0.058(2) Uani 1 1 d . . . . .
C28_2 C 0.86911(17) 0.7755(5) 0.7312(2) 0.0334(14) Uani 1 1 d . . . . .
C27_2 C 1.0547(2) 0.7590(7) 0.8809(3) 0.053(2) Uani 1 1 d . . . . .
H27A_2 H 1.050316 0.772619 0.847562 0.080 Uiso 1 1 calc R U . . .
H27B_2 H 1.053279 0.678046 0.885655 0.080 Uiso 1 1 calc R U . . .
H27C_2 H 1.078319 0.786733 0.906186 0.080 Uiso 1 1 calc R U . . .
C26_2 C 1.03121(18) 0.9487(6) 0.8823(3) 0.0487(19) Uani 1 1 d . . . . .
H26A_2 H 1.028952 0.965178 0.850410 0.073 Uiso 1 1 calc R U . . .
H26B_2 H 1.054671 0.972391 0.909832 0.073 Uiso 1 1 calc R U . . .
H26C_2 H 1.012879 0.989637 0.884272 0.073 Uiso 1 1 calc R U . . .
C29_2 C 0.86231(19) 0.8171(6) 0.6861(3) 0.0428(17) Uani 1 1 d . . . . .
C30_2 C 0.8372(2) 0.7710(7) 0.6418(3) 0.051(2) Uani 1 1 d . . . . .
C31_2 C 0.81738(18) 0.6797(6) 0.6409(3) 0.0414(17) Uani 1 1 d . . . . .
C32_2 C 0.82309(19) 0.6362(6) 0.6840(3) 0.0403(17) Uani 1 1 d . . . . .
C33_2 C 0.84903(18) 0.6853(6) 0.7290(2) 0.0390(16) Uani 1 1 d . . . . .
C34_2 C 0.8906(2) 0.8787(6) 1.0054(3) 0.0431(17) Uani 1 1 d . . . . .
C35_2 C 0.8665(2) 0.8816(7) 1.0117(3) 0.0440(18) Uani 1 1 d . . . . .
C36_2 C 0.8392(2) 0.8959(6) 1.0228(3) 0.0431(17) Uani 1 1 d . . . . .
C37_2 C 0.84928(19) 0.9021(6) 1.0726(3) 0.0417(16) Uani 1 1 d . . . . .
H37_2 H 0.873269 0.889789 1.098454 0.050 Uiso 1 1 calc R U . . .
C38_2 C 0.82420(19) 0.9262(6) 1.0842(3) 0.0433(17) Uani 1 1 d . . . . .
H38_2 H 0.831000 0.930112 1.118200 0.052 Uiso 1 1 calc R U . . .
C39_2 C 0.78859(18) 0.9450(6) 1.0461(3) 0.0404(17) Uani 1 1 d . . . . .
C40_2 C 0.77863(19) 0.9331(7) 0.9968(3) 0.052(2) Uani 1 1 d . . . . .
H40_2 H 0.754525 0.942006 0.970726 0.062 Uiso 1 1 calc R U . . .
C41_2 C 0.8043(2) 0.9080(7) 0.9857(3) 0.0487(18) Uani 1 1 d . . . . .
H41_2 H 0.797486 0.899294 0.951813 0.058 Uiso 1 1 calc R U . . .
C42_2 C 0.83952(18) 1.1457(6) 0.8066(3) 0.0359(15) Uani 1 1 d . . . . .
C43_2 C 0.82067(19) 1.2237(7) 0.7966(3) 0.0475(19) Uani 1 1 d . . . . .
C44_2 C 0.7989(2) 1.3234(7) 0.7851(3) 0.052(2) Uani 1 1 d . . . . .
C45_2 C 0.8144(2) 1.4275(7) 0.8035(3) 0.055(2) Uani 1 1 d . . . . .
H45_2 H 0.839438 1.433485 0.824924 0.066 Uiso 1 1 calc R U . . .
C46_2 C 0.7930(2) 1.5248(7) 0.7903(4) 0.063(2) Uani 1 1 d . . . . .
H46_2 H 0.803681 1.596076 0.803202 0.076 Uiso 1 1 calc R U . . .
C47_2 C 0.7578(2) 1.5170(8) 0.7596(3) 0.057(2) Uani 1 1 d . . . . .
C48_2 C 0.7423(3) 1.4149(9) 0.7415(4) 0.084(3) Uani 1 1 d . . . . .
H48_2 H 0.717230 1.410151 0.720352 0.101 Uiso 1 1 calc R U . . .
C49_2 C 0.7625(2) 1.3181(8) 0.7536(4) 0.072(3) Uani 1 1 d . . . . .
H49_2 H 0.751292 1.247651 0.740172 0.087 Uiso 1 1 calc R U . . .
C50_2 C 0.7641(2) 0.9771(7) 1.0597(3) 0.051(2) Uani 1 1 d . . . . .
C51_2 C 0.7357(2) 1.6144(7) 0.7448(3) 0.056(2) Uani 1 1 d . . . . .
Pd1_3 Pd 0.63185(2) 0.51456(4) 0.97832(3) 0.03504(12) Uani 1 1 d . . . . .
F1_3 F 0.74411(11) 0.3089(4) 1.14981(16) 0.0618(12) Uani 1 1 d . . . . .
F2_3 F 0.77297(13) 0.1327(5) 1.21242(19) 0.0876(18) Uani 1 1 d . . . . .
F3_3 F 0.73357(17) -0.0561(5) 1.1971(2) 0.0885(19) Uani 1 1 d . . . . .
F4_3 F 0.66653(15) -0.0697(4) 1.1163(2) 0.0777(15) Uani 1 1 d . . . . .
F5_3 F 0.63854(11) 0.1050(4) 1.05222(16) 0.0573(11) Uani 1 1 d . . . . .
F6_3 F 0.51771(11) 0.7705(4) 0.84158(19) 0.0709(13) Uani 1 1 d . . . . .
F7_3 F 0.48572(13) 0.9371(5) 0.7748(2) 0.0914(18) Uani 1 1 d . . . . .
F8_3 F 0.52315(18) 1.0602(5) 0.7454(2) 0.099(2) Uani 1 1 d . . . . .
F9_3 F 0.59122(16) 1.0092(4) 0.78035(19) 0.0848(16) Uani 1 1 d . . . . .
F10_3 F 0.62398(11) 0.8435(4) 0.84779(17) 0.0596(11) Uani 1 1 d . . . . .
N1_3 N 0.67067(13) 0.4072(4) 0.99332(18) 0.0318(11) Uani 1 1 d . . . . .
N2_3 N 0.63827(15) 0.4820(5) 1.0443(2) 0.0354(13) Uani 1 1 d . . . . .
N3_3 N 0.60249(14) 0.6505(5) 0.9691(2) 0.0420(13) Uani 1 1 d . . . . .
N4_3 N 0.61740(14) 0.5256(5) 0.9063(2) 0.0348(12) Uani 1 1 d . . . . .
N5_3 N 0.8976(2) 0.2624(9) 0.9279(4) 0.110(3) Uani 1 1 d . . . . .
N6_3 N 0.6208(3) -0.0917(9) 0.6370(4) 0.118(4) Uani 1 1 d . . . . .
C1_3 C 0.69142(16) 0.4094(5) 0.9743(2) 0.0338(14) Uani 1 1 d . . . . .
H1_3 H 0.688805 0.461705 0.949838 0.041 Uiso 1 1 calc R U . . .
C2_3 C 0.71775(16) 0.3239(5) 0.9954(2) 0.0355(14) Uani 1 1 d . . . . .
C3_3 C 0.71272(16) 0.2670(5) 1.0297(2) 0.0365(14) Uani 1 1 d . . . . .
H3_3 H 0.725803 0.203911 1.049433 0.044 Uiso 1 1 calc R U . . .
C4_3 C 0.68446(16) 0.3211(5) 1.0295(2) 0.0331(13) Uani 1 1 d . . . . .
C5_3 C 0.67475(17) 0.3113(5) 1.0647(2) 0.0351(14) Uani 1 1 d . . . . .
C6_3 C 0.65461(19) 0.3826(6) 1.0731(3) 0.0372(16) Uani 1 1 d . . . . .
C7_3 C 0.64777(18) 0.3765(6) 1.1123(3) 0.0450(17) Uani 1 1 d . . . . .
H7_3 H 0.655578 0.318959 1.136880 0.054 Uiso 1 1 calc R U . . .
C8_3 C 0.6282(2) 0.4674(6) 1.1082(3) 0.0493(18) Uani 1 1 d . . . . .
H8_3 H 0.619708 0.485524 1.129268 0.059 Uiso 1 1 calc R U . . .
C9_3 C 0.62240(18) 0.5324(6) 1.0655(3) 0.0423(16) Uani 1 1 d . . . . .
C10_3 C 0.5995(3) 0.6337(6) 1.0456(3) 0.061(2) Uani 1 1 d . . . . .
C11_3 C 0.59837(19) 0.6989(6) 1.0043(3) 0.0482(17) Uani 1 1 d . . . . .
C12_3 C 0.5871(2) 0.8114(6) 0.9912(3) 0.0540(19) Uani 1 1 d . . . . .
H12_3 H 0.582705 0.863225 1.010138 0.065 Uiso 1 1 calc R U . . .
C13_3 C 0.5839(2) 0.8318(6) 0.9481(3) 0.0525(19) Uani 1 1 d . . . . .
H13_3 H 0.576918 0.901499 0.930770 0.063 Uiso 1 1 calc R U . . .
C14_3 C 0.59237(16) 0.7326(5) 0.9319(3) 0.0424(16) Uani 1 1 d . . . . .
C15_3 C 0.58990(17) 0.7134(6) 0.8875(3) 0.0390(15) Uani 1 1 d . . . . .
C16_3 C 0.60038(18) 0.6161(6) 0.8736(3) 0.0409(17) Uani 1 1 d . . . . .
C17_3 C 0.59292(18) 0.5822(6) 0.8258(2) 0.0428(16) Uani 1 1 d . . . . .
H17_3 H 0.581115 0.626128 0.796197 0.051 Uiso 1 1 calc R U . . .
C18_3 C 0.60567(19) 0.4759(6) 0.8300(2) 0.0440(16) Uani 1 1 d . . . . .
C19_3 C 0.61995(18) 0.4434(6) 0.8803(3) 0.0413(16) Uani 1 1 d . . . . .
H19_3 H 0.630044 0.371665 0.893647 0.050 Uiso 1 1 calc R U . . .
C20_3 C 0.69051(19) 0.2119(6) 1.0999(3) 0.0407(16) Uani 1 1 d . . . . .
C21_3 C 0.7251(2) 0.2161(7) 1.1413(3) 0.0479(18) Uani 1 1 d . . . . .
C22_3 C 0.7398(2) 0.1259(8) 1.1729(3) 0.058(2) Uani 1 1 d . . . . .
C23_3 C 0.7194(3) 0.0318(8) 1.1644(3) 0.062(3) Uani 1 1 d . . . . .
C24_3 C 0.6856(2) 0.0237(6) 1.1247(3) 0.056(2) Uani 1 1 d . . . . .
C25_3 C 0.6715(2) 0.1135(6) 1.0920(3) 0.0455(17) Uani 1 1 d . . . . .
C26_3 C 0.5603(3) 0.5899(10) 1.0218(6) 0.125(6) Uani 1 1 d . . . . .
H26A_3 H 0.543700 0.651042 1.003073 0.188 Uiso 1 1 calc R U . . .
H26B_3 H 0.556859 0.564370 1.048360 0.188 Uiso 1 1 calc R U . . .
H26C_3 H 0.556134 0.527071 0.999208 0.188 Uiso 1 1 calc R U . . .
C27_3 C 0.6105(6) 0.7127(9) 1.0902(5) 0.170(9) Uani 1 1 d . . . . .
H27A_3 H 0.635953 0.728205 1.107430 0.256 Uiso 1 1 calc R U . . .
H27B_3 H 0.605244 0.676537 1.113428 0.256 Uiso 1 1 calc R U . . .
H27C_3 H 0.597269 0.783503 1.078178 0.256 Uiso 1 1 calc R U . . .
C28_3 C 0.57232(18) 0.8037(6) 0.8484(3) 0.0455(18) Uani 1 1 d . . . . .
C29_3 C 0.53687(19) 0.8305(7) 0.8280(3) 0.053(2) Uani 1 1 d . . . . .
C30_3 C 0.5203(2) 0.9164(8) 0.7930(3) 0.065(3) Uani 1 1 d . . . . .
C31_3 C 0.5393(3) 0.9782(7) 0.7791(3) 0.062(2) Uani 1 1 d . . . . .
C32_3 C 0.5737(2) 0.9513(7) 0.7968(3) 0.058(2) Uani 1 1 d . . . . .
C33_3 C 0.5894(2) 0.8654(6) 0.8298(3) 0.0498(18) Uani 1 1 d . . . . .
C34_3 C 0.74421(19) 0.3030(6) 0.9848(3) 0.0467(17) Uani 1 1 d . . . . .
C35_3 C 0.76783(19) 0.2886(6) 0.9775(3) 0.0454(17) Uani 1 1 d . . . . .
C36_3 C 0.79525(19) 0.2776(6) 0.9668(3) 0.0434(16) Uani 1 1 d . . . . .
C37_3 C 0.8234(2) 0.2030(7) 0.9933(3) 0.0552(19) Uani 1 1 d . . . . .
H37_3 H 0.824342 0.155799 1.018178 0.066 Uiso 1 1 calc R U . . .
C38_3 C 0.8501(2) 0.1979(8) 0.9832(3) 0.068(2) Uani 1 1 d . . . . .
H38_3 H 0.869380 0.147424 1.001015 0.082 Uiso 1 1 calc R U . . .
C39_3 C 0.8481(2) 0.2685(7) 0.9461(3) 0.056(2) Uani 1 1 d . . . . .
C40_3 C 0.8207(2) 0.3385(7) 0.9211(3) 0.061(2) Uani 1 1 d . . . . .
H40_3 H 0.819336 0.384774 0.895670 0.074 Uiso 1 1 calc R U . . .
C41_3 C 0.7947(2) 0.3453(7) 0.9311(3) 0.063(2) Uani 1 1 d . . . . .
H41_3 H 0.775860 0.397491 0.913289 0.075 Uiso 1 1 calc R U . . .
C42_3 C 0.6058(2) 0.4028(7) 0.7945(3) 0.0556(19) Uani 1 1 d . . . . .
C43_3 C 0.6075(3) 0.3370(7) 0.7671(3) 0.068(2) Uani 1 1 d . . . . .
C44_3 C 0.6115(3) 0.2544(7) 0.7367(3) 0.066(2) Uani 1 1 d . . . . .
C45_3 C 0.6450(3) 0.1980(8) 0.7576(4) 0.084(3) Uani 1 1 d . . . . .
H45_3 H 0.664707 0.216652 0.789710 0.101 Uiso 1 1 calc R U . . .
C46_3 C 0.6469(3) 0.1147(8) 0.7284(5) 0.086(3) Uani 1 1 d . . . . .
H46_3 H 0.669133 0.079238 0.740315 0.103 Uiso 1 1 calc R U . . .
C47_3 C 0.6184(3) 0.0805(8) 0.6830(5) 0.080(3) Uani 1 1 d . . . . .
C48_3 C 0.5865(3) 0.1383(8) 0.6631(4) 0.080(3) Uani 1 1 d . . . . .
H48_3 H 0.566705 0.117389 0.631372 0.096 Uiso 1 1 calc R U . . .
C49_3 C 0.5833(4) 0.2324(9) 0.6911(4) 0.091(3) Uani 1 1 d . . . . .
H49_3 H 0.562116 0.275377 0.677394 0.110 Uiso 1 1 calc R U . . .
C50_3 C 0.8759(3) 0.2644(9) 0.9363(4) 0.077(3) Uani 1 1 d . . . . .
C51_3 C 0.6185(4) -0.0138(8) 0.6551(5) 0.098(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1_1 N1_1 2.006(6) . ?
Pd1_1 N2_1 1.996(5) . ?
Pd1_1 N3_1 1.992(5) . ?
Pd1_1 N4_1 1.982(5) . ?
F1_1 C21_1 1.318(10) . ?
F2_1 C22_1 1.360(10) . ?
F3_1 C23_1 1.339(8) . ?
F4_1 C24_1 1.351(9) . ?
F5_1 C25_1 1.344(9) . ?
F6_1 C29_1 1.350(8) . ?
F7_1 C30_1 1.314(8) . ?
F8_1 C31_1 1.328(8) . ?
F9_1 C32_1 1.337(9) . ?
F10_1 C33_1 1.355(8) . ?
N1_1 C1_1 1.328(8) . ?
N1_1 C4_1 1.412(9) . ?
N2_1 C6_1 1.432(8) . ?
N2_1 C9_1 1.343(8) . ?
N3_1 C11_1 1.336(8) . ?
N3_1 C14_1 1.389(8) . ?
N4_1 C16_1 1.408(8) . ?
N4_1 C19_1 1.357(8) . ?
N5_1 C50_1 1.136(9) . ?
N6_1 C51_1 1.133(10) . ?
C1_1 H1_1 0.9500 . ?
C1_1 C2_1 1.409(10) . ?
C2_1 C3_1 1.400(9) . ?
C2_1 C34_1 1.425(9) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.402(9) . ?
C4_1 C5_1 1.390(9) . ?
C5_1 C6_1 1.361(9) . ?
C5_1 C20_1 1.523(9) . ?
C6_1 C7_1 1.403(9) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.346(10) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.437(9) . ?
C9_1 C10_1 1.505(10) . ?
C10_1 C11_1 1.475(10) . ?
C10_1 C26_1 1.534(10) . ?
C10_1 C27_1 1.535(9) . ?
C11_1 C12_1 1.475(10) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.344(10) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.435(9) . ?
C14_1 C15_1 1.384(9) . ?
C15_1 C16_1 1.410(9) . ?
C15_1 C28_1 1.494(9) . ?
C16_1 C17_1 1.402(9) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.402(10) . ?
C18_1 C19_1 1.409(9) . ?
C18_1 C42_1 1.415(11) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.390(11) . ?
C20_1 C25_1 1.337(10) . ?
C21_1 C22_1 1.394(11) . ?
C22_1 C23_1 1.367(13) . ?
C23_1 C24_1 1.363(12) . ?
C24_1 C25_1 1.395(11) . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C28_1 C29_1 1.369(9) . ?
C28_1 C33_1 1.373(10) . ?
C27_1 H27A_1 0.9800 . ?
C27_1 H27B_1 0.9800 . ?
C27_1 H27C_1 0.9800 . ?
C29_1 C30_1 1.388(10) . ?
C30_1 C31_1 1.357(10) . ?
C31_1 C32_1 1.395(11) . ?
C32_1 C33_1 1.342(11) . ?
C34_1 C35_1 1.194(10) . ?
C35_1 C36_1 1.434(10) . ?
C36_1 C37_1 1.413(10) . ?
C36_1 C41_1 1.391(10) . ?
C37_1 H37_1 0.9500 . ?
C37_1 C38_1 1.378(10) . ?
C38_1 H38_1 0.9500 . ?
C38_1 C39_1 1.339(11) . ?
C39_1 C40_1 1.382(11) . ?
C39_1 C50_1 1.461(11) . ?
C40_1 H40_1 0.9500 . ?
C40_1 C41_1 1.360(10) . ?
C41_1 H41_1 0.9500 . ?
C42_1 C43_1 1.197(10) . ?
C43_1 C44_1 1.436(10) . ?
C44_1 C45_1 1.370(11) . ?
C44_1 C49_1 1.396(11) . ?
C45_1 H45_1 0.9500 . ?
C45_1 C46_1 1.379(11) . ?
C46_1 H46_1 0.9500 . ?
C46_1 C47_1 1.356(11) . ?
C47_1 C48_1 1.375(13) . ?
C47_1 C51_1 1.440(11) . ?
C48_1 H48_1 0.9500 . ?
C48_1 C49_1 1.363(12) . ?
C49_1 H49_1 0.9500 . ?
Pd1_2 N1_2 2.020(5) . ?
Pd1_2 N2_2 2.029(6) . ?
Pd1_2 N3_2 1.995(5) . ?
Pd1_2 N4_2 2.032(5) . ?
F1_2 C21_2 1.329(9) . ?
F2_2 C22_2 1.326(9) . ?
F3_2 C23_2 1.339(8) . ?
F4_2 C24_2 1.340(10) . ?
F5_2 C25_2 1.323(9) . ?
F6_2 C29_2 1.354(8) . ?
F7_2 C30_2 1.341(9) . ?
F8_2 C31_2 1.346(8) . ?
F9_2 C32_2 1.322(8) . ?
F10_2 C33_2 1.348(8) . ?
N1_2 C1_2 1.356(8) . ?
N1_2 C4_2 1.361(9) . ?
N2_2 C6_2 1.391(8) . ?
N2_2 C9_2 1.324(8) . ?
N3_2 C11_2 1.337(8) . ?
N3_2 C14_2 1.404(9) . ?
N4_2 C16_2 1.384(8) . ?
N4_2 C19_2 1.307(8) . ?
N5_2 C50_2 1.162(10) . ?
N6_2 C51_2 1.165(10) . ?
C1_2 H1_2 0.9500 . ?
C1_2 C2_2 1.395(10) . ?
C2_2 C3_2 1.399(10) . ?
C2_2 C34_2 1.410(10) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.450(9) . ?
C4_2 C5_2 1.404(10) . ?
C5_2 C6_2 1.385(9) . ?
C5_2 C20_2 1.497(9) . ?
C6_2 C7_2 1.463(9) . ?
C7_2 H7_2 0.9500 . ?
C7_2 C8_2 1.340(10) . ?
C8_2 H8_2 0.9500 . ?
C8_2 C9_2 1.419(10) . ?
C9_2 C10_2 1.526(10) . ?
C10_2 C11_2 1.509(10) . ?
C10_2 C27_2 1.533(10) . ?
C10_2 C26_2 1.543(11) . ?
C11_2 C12_2 1.396(10) . ?
C12_2 H12_2 0.9500 . ?
C12_2 C13_2 1.352(10) . ?
C13_2 H13_2 0.9500 . ?
C13_2 C14_2 1.426(9) . ?
C14_2 C15_2 1.357(9) . ?
C15_2 C16_2 1.411(9) . ?
C15_2 C28_2 1.529(9) . ?
C16_2 C17_2 1.396(9) . ?
C17_2 H17_2 0.9500 . ?
C17_2 C18_2 1.366(10) . ?
C18_2 C19_2 1.418(10) . ?
C18_2 C42_2 1.435(9) . ?
C19_2 H19_2 0.9500 . ?
C20_2 C21_2 1.381(10) . ?
C20_2 C25_2 1.356(10) . ?
C21_2 C22_2 1.379(10) . ?
C22_2 C23_2 1.383(12) . ?
C23_2 C24_2 1.343(12) . ?
C24_2 C25_2 1.377(10) . ?
C28_2 C29_2 1.380(10) . ?
C28_2 C33_2 1.374(10) . ?
C27_2 H27A_2 0.9800 . ?
C27_2 H27B_2 0.9800 . ?
C27_2 H27C_2 0.9800 . ?
C26_2 H26A_2 0.9800 . ?
C26_2 H26B_2 0.9800 . ?
C26_2 H26C_2 0.9800 . ?
C29_2 C30_2 1.360(11) . ?
C30_2 C31_2 1.388(11) . ?
C31_2 C32_2 1.351(10) . ?
C32_2 C33_2 1.395(10) . ?
C34_2 C35_2 1.188(10) . ?
C35_2 C36_2 1.444(10) . ?
C36_2 C37_2 1.392(10) . ?
C36_2 C41_2 1.370(10) . ?
C37_2 H37_2 0.9500 . ?
C37_2 C38_2 1.380(10) . ?
C38_2 H38_2 0.9500 . ?
C38_2 C39_2 1.408(10) . ?
C39_2 C40_2 1.384(11) . ?
C39_2 C50_2 1.423(10) . ?
C40_2 H40_2 0.9500 . ?
C40_2 C41_2 1.398(10) . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.174(10) . ?
C43_2 C44_2 1.449(11) . ?
C44_2 C45_2 1.384(12) . ?
C44_2 C49_2 1.382(12) . ?
C45_2 H45_2 0.9500 . ?
C45_2 C46_2 1.412(11) . ?
C46_2 H46_2 0.9500 . ?
C46_2 C47_2 1.339(12) . ?
C47_2 C48_2 1.361(13) . ?
C47_2 C51_2 1.426(11) . ?
C48_2 H48_2 0.9500 . ?
C48_2 C49_2 1.383(12) . ?
C49_2 H49_2 0.9500 . ?
Pd1_3 N1_3 1.992(5) . ?
Pd1_3 N2_3 1.988(6) . ?
Pd1_3 N3_3 1.999(5) . ?
Pd1_3 N4_3 2.014(5) . ?
F1_3 C21_3 1.325(9) . ?
F2_3 C22_3 1.336(10) . ?
F3_3 C23_3 1.365(9) . ?
F4_3 C24_3 1.336(9) . ?
F5_3 C25_3 1.336(9) . ?
F6_3 C29_3 1.345(9) . ?
F7_3 C30_3 1.350(9) . ?
F8_3 C31_3 1.337(9) . ?
F9_3 C32_3 1.339(10) . ?
F10_3 C33_3 1.356(8) . ?
N1_3 C1_3 1.345(7) . ?
N1_3 C4_3 1.409(8) . ?
N2_3 C6_3 1.430(9) . ?
N2_3 C9_3 1.348(8) . ?
N3_3 C11_3 1.351(9) . ?
N3_3 C14_3 1.403(9) . ?
N4_3 C16_3 1.402(9) . ?
N4_3 C19_3 1.320(9) . ?
N5_3 C50_3 1.134(10) . ?
N6_3 C51_3 1.120(12) . ?
C1_3 H1_3 0.9500 . ?
C1_3 C2_3 1.421(9) . ?
C2_3 C3_3 1.393(9) . ?
C2_3 C34_3 1.410(9) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.411(8) . ?
C4_3 C5_3 1.397(9) . ?
C5_3 C6_3 1.358(9) . ?
C5_3 C20_3 1.515(9) . ?
C6_3 C7_3 1.430(9) . ?
C7_3 H7_3 0.9500 . ?
C7_3 C8_3 1.350(10) . ?
C8_3 H8_3 0.9500 . ?
C8_3 C9_3 1.453(10) . ?
C9_3 C10_3 1.484(11) . ?
C10_3 C11_3 1.496(10) . ?
C10_3 C26_3 1.575(14) . ?
C10_3 C27_3 1.542(14) . ?
C11_3 C12_3 1.409(10) . ?
C12_3 H12_3 0.9500 . ?
C12_3 C13_3 1.312(11) . ?
C13_3 H13_3 0.9500 . ?
C13_3 C14_3 1.415(10) . ?
C14_3 C15_3 1.368(10) . ?
C15_3 C16_3 1.402(10) . ?
C15_3 C28_3 1.504(10) . ?
C16_3 C17_3 1.423(10) . ?
C17_3 H17_3 0.9500 . ?
C17_3 C18_3 1.362(10) . ?
C18_3 C19_3 1.420(9) . ?
C18_3 C42_3 1.422(11) . ?
C19_3 H19_3 0.9500 . ?
C20_3 C21_3 1.395(10) . ?
C20_3 C25_3 1.385(10) . ?
C21_3 C22_3 1.372(11) . ?
C22_3 C23_3 1.374(13) . ?
C23_3 C24_3 1.357(13) . ?
C24_3 C25_3 1.381(10) . ?
C26_3 H26A_3 0.9800 . ?
C26_3 H26B_3 0.9800 . ?
C26_3 H26C_3 0.9800 . ?
C27_3 H27A_3 0.9800 . ?
C27_3 H27B_3 0.9800 . ?
C27_3 H27C_3 0.9800 . ?
C28_3 C29_3 1.388(10) . ?
C28_3 C33_3 1.391(11) . ?
C29_3 C30_3 1.394(12) . ?
C30_3 C31_3 1.357(13) . ?
C31_3 C32_3 1.361(12) . ?
C32_3 C33_3 1.356(10) . ?
C34_3 C35_3 1.204(9) . ?
C35_3 C36_3 1.436(9) . ?
C36_3 C37_3 1.393(10) . ?
C36_3 C41_3 1.375(11) . ?
C37_3 H37_3 0.9500 . ?
C37_3 C38_3 1.385(10) . ?
C38_3 H38_3 0.9500 . ?
C38_3 C39_3 1.404(12) . ?
C39_3 C40_3 1.334(12) . ?
C39_3 C50_3 1.429(11) . ?
C40_3 H40_3 0.9500 . ?
C40_3 C41_3 1.356(11) . ?
C41_3 H41_3 0.9500 . ?
C42_3 C43_3 1.198(11) . ?
C43_3 C44_3 1.449(12) . ?
C44_3 C45_3 1.437(14) . ?
C44_3 C49_3 1.340(14) . ?
C45_3 H45_3 0.9500 . ?
C45_3 C46_3 1.388(13) . ?
C46_3 H46_3 0.9500 . ?
C46_3 C47_3 1.378(15) . ?
C47_3 C48_3 1.392(15) . ?
C47_3 C51_3 1.429(14) . ?
C48_3 H48_3 0.9500 . ?
C48_3 C49_3 1.480(13) . ?
C49_3 H49_3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2_1 Pd1_1 N1_1 90.8(2) . . ?
N3_1 Pd1_1 N1_1 164.9(2) . . ?
N3_1 Pd1_1 N2_1 90.8(2) . . ?
N4_1 Pd1_1 N1_1 93.4(2) . . ?
N4_1 Pd1_1 N2_1 170.7(2) . . ?
N4_1 Pd1_1 N3_1 87.2(2) . . ?
C1_1 N1_1 Pd1_1 125.4(5) . . ?
C1_1 N1_1 C4_1 106.2(6) . . ?
C4_1 N1_1 Pd1_1 127.1(4) . . ?
C6_1 N2_1 Pd1_1 126.6(4) . . ?
C9_1 N2_1 Pd1_1 126.4(4) . . ?
C9_1 N2_1 C6_1 106.5(5) . . ?
C11_1 N3_1 Pd1_1 124.7(4) . . ?
C11_1 N3_1 C14_1 108.4(5) . . ?
C14_1 N3_1 Pd1_1 122.8(4) . . ?
C16_1 N4_1 Pd1_1 127.2(4) . . ?
C19_1 N4_1 Pd1_1 127.4(4) . . ?
C19_1 N4_1 C16_1 105.3(5) . . ?
N1_1 C1_1 H1_1 123.7 . . ?
N1_1 C1_1 C2_1 112.7(6) . . ?
C2_1 C1_1 H1_1 123.7 . . ?
C1_1 C2_1 C34_1 125.9(6) . . ?
C3_1 C2_1 C1_1 104.8(6) . . ?
C3_1 C2_1 C34_1 129.3(6) . . ?
C2_1 C3_1 H3_1 126.0 . . ?
C2_1 C3_1 C4_1 108.0(6) . . ?
C4_1 C3_1 H3_1 126.0 . . ?
C3_1 C4_1 N1_1 108.3(6) . . ?
C5_1 C4_1 N1_1 123.0(6) . . ?
C5_1 C4_1 C3_1 128.4(6) . . ?
C4_1 C5_1 C20_1 114.4(6) . . ?
C6_1 C5_1 C4_1 128.5(6) . . ?
C6_1 C5_1 C20_1 117.0(6) . . ?
C5_1 C6_1 N2_1 123.3(6) . . ?
C5_1 C6_1 C7_1 128.9(7) . . ?
C7_1 C6_1 N2_1 107.7(6) . . ?
C6_1 C7_1 H7_1 125.6 . . ?
C8_1 C7_1 C6_1 108.8(6) . . ?
C8_1 C7_1 H7_1 125.6 . . ?
C7_1 C8_1 H8_1 126.4 . . ?
C7_1 C8_1 C9_1 107.2(6) . . ?
C9_1 C8_1 H8_1 126.4 . . ?
N2_1 C9_1 C8_1 109.8(6) . . ?
N2_1 C9_1 C10_1 124.7(6) . . ?
C8_1 C9_1 C10_1 125.2(6) . . ?
C9_1 C10_1 C26_1 108.2(5) . . ?
C9_1 C10_1 C27_1 110.6(6) . . ?
C11_1 C10_1 C9_1 111.8(5) . . ?
C11_1 C10_1 C26_1 106.4(5) . . ?
C11_1 C10_1 C27_1 112.1(6) . . ?
C26_1 C10_1 C27_1 107.6(6) . . ?
N3_1 C11_1 C10_1 123.8(6) . . ?
N3_1 C11_1 C12_1 108.1(6) . . ?
C10_1 C11_1 C12_1 127.5(6) . . ?
C11_1 C12_1 H12_1 126.2 . . ?
C13_1 C12_1 C11_1 107.7(6) . . ?
C13_1 C12_1 H12_1 126.2 . . ?
C12_1 C13_1 H13_1 126.5 . . ?
C12_1 C13_1 C14_1 107.0(6) . . ?
C14_1 C13_1 H13_1 126.5 . . ?
N3_1 C14_1 C13_1 108.8(6) . . ?
C15_1 C14_1 N3_1 124.8(6) . . ?
C15_1 C14_1 C13_1 125.9(6) . . ?
C14_1 C15_1 C16_1 124.0(6) . . ?
C14_1 C15_1 C28_1 117.7(6) . . ?
C16_1 C15_1 C28_1 118.1(5) . . ?
N4_1 C16_1 C15_1 121.8(6) . . ?
C17_1 C16_1 N4_1 109.4(6) . . ?
C17_1 C16_1 C15_1 127.4(6) . . ?
C16_1 C17_1 H17_1 126.1 . . ?
C18_1 C17_1 C16_1 107.7(6) . . ?
C18_1 C17_1 H17_1 126.1 . . ?
C17_1 C18_1 C19_1 105.2(6) . . ?
C17_1 C18_1 C42_1 128.8(7) . . ?
C19_1 C18_1 C42_1 126.0(7) . . ?
N4_1 C19_1 C18_1 112.4(6) . . ?
N4_1 C19_1 H19_1 123.8 . . ?
C18_1 C19_1 H19_1 123.8 . . ?
C21_1 C20_1 C5_1 119.6(7) . . ?
C25_1 C20_1 C5_1 122.8(7) . . ?
C25_1 C20_1 C21_1 117.5(7) . . ?
F1_1 C21_1 C20_1 122.0(7) . . ?
F1_1 C21_1 C22_1 116.7(8) . . ?
C20_1 C21_1 C22_1 121.3(8) . . ?
F2_1 C22_1 C21_1 121.6(8) . . ?
F2_1 C22_1 C23_1 118.7(8) . . ?
C23_1 C22_1 C21_1 119.4(8) . . ?
F3_1 C23_1 C22_1 120.3(8) . . ?
F3_1 C23_1 C24_1 120.2(8) . . ?
C24_1 C23_1 C22_1 119.4(7) . . ?
F4_1 C24_1 C23_1 121.0(8) . . ?
F4_1 C24_1 C25_1 119.0(8) . . ?
C23_1 C24_1 C25_1 119.9(8) . . ?
F5_1 C25_1 C24_1 117.5(7) . . ?
C20_1 C25_1 F5_1 120.3(7) . . ?
C20_1 C25_1 C24_1 122.2(8) . . ?
C10_1 C26_1 H26A_1 109.5 . . ?
C10_1 C26_1 H26B_1 109.5 . . ?
C10_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C29_1 C28_1 C15_1 121.2(6) . . ?
C29_1 C28_1 C33_1 116.2(6) . . ?
C33_1 C28_1 C15_1 122.3(6) . . ?
C10_1 C27_1 H27A_1 109.5 . . ?
C10_1 C27_1 H27B_1 109.5 . . ?
C10_1 C27_1 H27C_1 109.5 . . ?
H27A_1 C27_1 H27B_1 109.5 . . ?
H27A_1 C27_1 H27C_1 109.5 . . ?
H27B_1 C27_1 H27C_1 109.5 . . ?
F6_1 C29_1 C28_1 120.0(6) . . ?
F6_1 C29_1 C30_1 118.2(6) . . ?
C28_1 C29_1 C30_1 121.8(7) . . ?
F7_1 C30_1 C29_1 121.1(7) . . ?
F7_1 C30_1 C31_1 119.1(6) . . ?
C31_1 C30_1 C29_1 119.9(6) . . ?
F8_1 C31_1 C30_1 121.0(7) . . ?
F8_1 C31_1 C32_1 119.8(7) . . ?
C30_1 C31_1 C32_1 119.2(7) . . ?
F9_1 C32_1 C31_1 118.9(7) . . ?
F9_1 C32_1 C33_1 122.2(8) . . ?
C33_1 C32_1 C31_1 119.0(7) . . ?
F10_1 C33_1 C28_1 118.0(6) . . ?
C32_1 C33_1 F10_1 118.1(7) . . ?
C32_1 C33_1 C28_1 123.9(7) . . ?
C35_1 C34_1 C2_1 175.8(8) . . ?
C34_1 C35_1 C36_1 177.4(9) . . ?
C37_1 C36_1 C35_1 118.3(6) . . ?
C41_1 C36_1 C35_1 123.4(6) . . ?
C41_1 C36_1 C37_1 118.3(7) . . ?
C36_1 C37_1 H37_1 120.1 . . ?
C38_1 C37_1 C36_1 119.8(7) . . ?
C38_1 C37_1 H37_1 120.1 . . ?
C37_1 C38_1 H38_1 119.4 . . ?
C39_1 C38_1 C37_1 121.2(7) . . ?
C39_1 C38_1 H38_1 119.4 . . ?
C38_1 C39_1 C40_1 119.2(7) . . ?
C38_1 C39_1 C50_1 119.8(7) . . ?
C40_1 C39_1 C50_1 120.9(7) . . ?
C39_1 C40_1 H40_1 119.0 . . ?
C41_1 C40_1 C39_1 122.0(7) . . ?
C41_1 C40_1 H40_1 119.0 . . ?
C36_1 C41_1 H41_1 120.4 . . ?
C40_1 C41_1 C36_1 119.3(7) . . ?
C40_1 C41_1 H41_1 120.4 . . ?
C43_1 C42_1 C18_1 177.9(8) . . ?
C42_1 C43_1 C44_1 172.4(9) . . ?
C45_1 C44_1 C43_1 119.3(7) . . ?
C45_1 C44_1 C49_1 119.5(7) . . ?
C49_1 C44_1 C43_1 121.2(8) . . ?
C44_1 C45_1 H45_1 120.6 . . ?
C44_1 C45_1 C46_1 118.8(7) . . ?
C46_1 C45_1 H45_1 120.6 . . ?
C45_1 C46_1 H46_1 119.3 . . ?
C47_1 C46_1 C45_1 121.4(8) . . ?
C47_1 C46_1 H46_1 119.3 . . ?
C46_1 C47_1 C48_1 120.2(7) . . ?
C46_1 C47_1 C51_1 120.2(9) . . ?
C48_1 C47_1 C51_1 119.6(8) . . ?
C47_1 C48_1 H48_1 120.3 . . ?
C49_1 C48_1 C47_1 119.4(8) . . ?
C49_1 C48_1 H48_1 120.3 . . ?
C44_1 C49_1 H49_1 119.7 . . ?
C48_1 C49_1 C44_1 120.5(9) . . ?
C48_1 C49_1 H49_1 119.7 . . ?
N5_1 C50_1 C39_1 178.6(9) . . ?
N6_1 C51_1 C47_1 179.3(16) . . ?
N1_2 Pd1_2 N2_2 90.9(2) . . ?
N1_2 Pd1_2 N4_2 93.5(2) . . ?
N2_2 Pd1_2 N4_2 172.0(2) . . ?
N3_2 Pd1_2 N1_2 165.3(2) . . ?
N3_2 Pd1_2 N2_2 90.0(2) . . ?
N3_2 Pd1_2 N4_2 87.4(2) . . ?
C1_2 N1_2 Pd1_2 125.7(5) . . ?
C1_2 N1_2 C4_2 106.7(6) . . ?
C4_2 N1_2 Pd1_2 126.7(4) . . ?
C6_2 N2_2 Pd1_2 124.8(4) . . ?
C9_2 N2_2 Pd1_2 126.4(5) . . ?
C9_2 N2_2 C6_2 108.6(5) . . ?
C11_2 N3_2 Pd1_2 127.3(5) . . ?
C11_2 N3_2 C14_2 106.4(6) . . ?
C14_2 N3_2 Pd1_2 121.4(4) . . ?
C16_2 N4_2 Pd1_2 124.2(4) . . ?
C19_2 N4_2 Pd1_2 127.8(5) . . ?
C19_2 N4_2 C16_2 108.0(5) . . ?
N1_2 C1_2 H1_2 124.0 . . ?
N1_2 C1_2 C2_2 112.1(6) . . ?
C2_2 C1_2 H1_2 124.0 . . ?
C1_2 C2_2 C3_2 106.1(6) . . ?
C1_2 C2_2 C34_2 127.0(7) . . ?
C3_2 C2_2 C34_2 126.9(7) . . ?
C2_2 C3_2 H3_2 127.1 . . ?
C2_2 C3_2 C4_2 105.8(6) . . ?
C4_2 C3_2 H3_2 127.1 . . ?
N1_2 C4_2 C3_2 109.3(6) . . ?
N1_2 C4_2 C5_2 126.2(6) . . ?
C5_2 C4_2 C3_2 124.4(6) . . ?
C4_2 C5_2 C20_2 116.9(6) . . ?
C6_2 C5_2 C4_2 124.1(6) . . ?
C6_2 C5_2 C20_2 118.9(6) . . ?
N2_2 C6_2 C7_2 107.1(6) . . ?
C5_2 C6_2 N2_2 127.1(6) . . ?
C5_2 C6_2 C7_2 125.7(6) . . ?
C6_2 C7_2 H7_2 127.0 . . ?
C8_2 C7_2 C6_2 105.9(6) . . ?
C8_2 C7_2 H7_2 127.0 . . ?
C7_2 C8_2 H8_2 125.5 . . ?
C7_2 C8_2 C9_2 109.0(6) . . ?
C9_2 C8_2 H8_2 125.5 . . ?
N2_2 C9_2 C8_2 109.4(6) . . ?
N2_2 C9_2 C10_2 123.6(6) . . ?
C8_2 C9_2 C10_2 126.6(6) . . ?
C9_2 C10_2 C27_2 110.3(6) . . ?
C9_2 C10_2 C26_2 107.3(6) . . ?
C11_2 C10_2 C9_2 112.3(5) . . ?
C11_2 C10_2 C27_2 109.9(6) . . ?
C11_2 C10_2 C26_2 108.6(6) . . ?
C27_2 C10_2 C26_2 108.3(6) . . ?
N3_2 C11_2 C10_2 120.0(6) . . ?
N3_2 C11_2 C12_2 111.1(6) . . ?
C12_2 C11_2 C10_2 128.7(6) . . ?
C11_2 C12_2 H12_2 126.2 . . ?
C13_2 C12_2 C11_2 107.5(6) . . ?
C13_2 C12_2 H12_2 126.2 . . ?
C12_2 C13_2 H13_2 126.4 . . ?
C12_2 C13_2 C14_2 107.2(6) . . ?
C14_2 C13_2 H13_2 126.4 . . ?
N3_2 C14_2 C13_2 107.8(6) . . ?
C15_2 C14_2 N3_2 123.4(6) . . ?
C15_2 C14_2 C13_2 128.4(7) . . ?
C14_2 C15_2 C16_2 126.9(6) . . ?
C14_2 C15_2 C28_2 116.8(6) . . ?
C16_2 C15_2 C28_2 116.1(6) . . ?
N4_2 C16_2 C15_2 121.6(6) . . ?
N4_2 C16_2 C17_2 108.5(6) . . ?
C17_2 C16_2 C15_2 128.5(6) . . ?
C16_2 C17_2 H17_2 126.6 . . ?
C18_2 C17_2 C16_2 106.9(6) . . ?
C18_2 C17_2 H17_2 126.6 . . ?
C17_2 C18_2 C19_2 106.7(6) . . ?
C17_2 C18_2 C42_2 127.3(7) . . ?
C19_2 C18_2 C42_2 126.0(6) . . ?
N4_2 C19_2 C18_2 109.9(6) . . ?
N4_2 C19_2 H19_2 125.1 . . ?
C18_2 C19_2 H19_2 125.1 . . ?
C21_2 C20_2 C5_2 119.5(7) . . ?
C25_2 C20_2 C5_2 123.6(6) . . ?
C25_2 C20_2 C21_2 116.8(7) . . ?
F1_2 C21_2 C20_2 121.0(7) . . ?
F1_2 C21_2 C22_2 117.9(7) . . ?
C22_2 C21_2 C20_2 121.1(8) . . ?
F2_2 C22_2 C21_2 121.0(8) . . ?
F2_2 C22_2 C23_2 118.7(7) . . ?
C21_2 C22_2 C23_2 120.2(8) . . ?
F3_2 C23_2 C22_2 119.4(8) . . ?
F3_2 C23_2 C24_2 121.8(8) . . ?
C24_2 C23_2 C22_2 118.8(7) . . ?
F4_2 C24_2 C23_2 119.0(7) . . ?
F4_2 C24_2 C25_2 120.4(8) . . ?
C23_2 C24_2 C25_2 120.4(8) . . ?
F5_2 C25_2 C20_2 120.2(6) . . ?
F5_2 C25_2 C24_2 117.1(7) . . ?
C20_2 C25_2 C24_2 122.7(8) . . ?
C29_2 C28_2 C15_2 122.9(6) . . ?
C33_2 C28_2 C15_2 120.5(6) . . ?
C33_2 C28_2 C29_2 116.6(6) . . ?
C10_2 C27_2 H27A_2 109.5 . . ?
C10_2 C27_2 H27B_2 109.5 . . ?
C10_2 C27_2 H27C_2 109.5 . . ?
H27A_2 C27_2 H27B_2 109.5 . . ?
H27A_2 C27_2 H27C_2 109.5 . . ?
H27B_2 C27_2 H27C_2 109.5 . . ?
C10_2 C26_2 H26A_2 109.5 . . ?
C10_2 C26_2 H26B_2 109.5 . . ?
C10_2 C26_2 H26C_2 109.5 . . ?
H26A_2 C26_2 H26B_2 109.5 . . ?
H26A_2 C26_2 H26C_2 109.5 . . ?
H26B_2 C26_2 H26C_2 109.5 . . ?
F6_2 C29_2 C28_2 118.9(6) . . ?
F6_2 C29_2 C30_2 119.3(7) . . ?
C30_2 C29_2 C28_2 121.9(7) . . ?
F7_2 C30_2 C29_2 119.9(8) . . ?
F7_2 C30_2 C31_2 120.0(7) . . ?
C29_2 C30_2 C31_2 120.1(7) . . ?
F8_2 C31_2 C30_2 119.3(7) . . ?
F8_2 C31_2 C32_2 120.6(7) . . ?
C32_2 C31_2 C30_2 120.1(7) . . ?
F9_2 C32_2 C31_2 121.1(7) . . ?
F9_2 C32_2 C33_2 120.4(6) . . ?
C31_2 C32_2 C33_2 118.5(7) . . ?
F10_2 C33_2 C28_2 120.9(6) . . ?
F10_2 C33_2 C32_2 116.3(6) . . ?
C28_2 C33_2 C32_2 122.8(6) . . ?
C35_2 C34_2 C2_2 178.3(8) . . ?
C34_2 C35_2 C36_2 173.7(8) . . ?
C37_2 C36_2 C35_2 118.5(7) . . ?
C41_2 C36_2 C35_2 121.5(7) . . ?
C41_2 C36_2 C37_2 120.0(7) . . ?
C36_2 C37_2 H37_2 120.2 . . ?
C38_2 C37_2 C36_2 119.7(7) . . ?
C38_2 C37_2 H37_2 120.2 . . ?
C37_2 C38_2 H38_2 119.7 . . ?
C37_2 C38_2 C39_2 120.6(7) . . ?
C39_2 C38_2 H38_2 119.7 . . ?
C38_2 C39_2 C50_2 118.8(7) . . ?
C40_2 C39_2 C38_2 119.2(6) . . ?
C40_2 C39_2 C50_2 122.1(7) . . ?
C39_2 C40_2 H40_2 120.3 . . ?
C39_2 C40_2 C41_2 119.5(7) . . ?
C41_2 C40_2 H40_2 120.3 . . ?
C36_2 C41_2 C40_2 121.0(7) . . ?
C36_2 C41_2 H41_2 119.5 . . ?
C40_2 C41_2 H41_2 119.5 . . ?
C43_2 C42_2 C18_2 174.3(7) . . ?
C42_2 C43_2 C44_2 177.1(9) . . ?
C45_2 C44_2 C43_2 120.5(8) . . ?
C49_2 C44_2 C43_2 121.0(8) . . ?
C49_2 C44_2 C45_2 118.5(7) . . ?
C44_2 C45_2 H45_2 120.0 . . ?
C44_2 C45_2 C46_2 119.9(8) . . ?
C46_2 C45_2 H45_2 120.0 . . ?
C45_2 C46_2 H46_2 119.9 . . ?
C47_2 C46_2 C45_2 120.3(9) . . ?
C47_2 C46_2 H46_2 119.9 . . ?
C46_2 C47_2 C48_2 120.3(8) . . ?
C46_2 C47_2 C51_2 121.3(9) . . ?
C48_2 C47_2 C51_2 118.5(9) . . ?
C47_2 C48_2 H48_2 119.5 . . ?
C47_2 C48_2 C49_2 120.9(9) . . ?
C49_2 C48_2 H48_2 119.5 . . ?
C44_2 C49_2 C48_2 120.2(9) . . ?
C44_2 C49_2 H49_2 119.9 . . ?
C48_2 C49_2 H49_2 119.9 . . ?
N5_2 C50_2 C39_2 176.1(10) . . ?
N6_2 C51_2 C47_2 178.9(9) . . ?
N1_3 Pd1_3 N3_3 165.8(2) . . ?
N1_3 Pd1_3 N4_3 91.5(2) . . ?
N2_3 Pd1_3 N1_3 90.2(2) . . ?
N2_3 Pd1_3 N3_3 91.6(2) . . ?
N2_3 Pd1_3 N4_3 168.7(3) . . ?
N3_3 Pd1_3 N4_3 89.5(2) . . ?
C1_3 N1_3 Pd1_3 126.7(4) . . ?
C1_3 N1_3 C4_3 105.8(5) . . ?
C4_3 N1_3 Pd1_3 127.3(4) . . ?
C6_3 N2_3 Pd1_3 124.7(4) . . ?
C9_3 N2_3 Pd1_3 128.1(5) . . ?
C9_3 N2_3 C6_3 105.9(5) . . ?
C11_3 N3_3 Pd1_3 126.0(5) . . ?
C11_3 N3_3 C14_3 105.7(6) . . ?
C14_3 N3_3 Pd1_3 125.3(4) . . ?
C16_3 N4_3 Pd1_3 127.3(5) . . ?
C19_3 N4_3 Pd1_3 125.1(5) . . ?
C19_3 N4_3 C16_3 107.5(6) . . ?
N1_3 C1_3 H1_3 124.2 . . ?
N1_3 C1_3 C2_3 111.6(5) . . ?
C2_3 C1_3 H1_3 124.2 . . ?
C3_3 C2_3 C1_3 106.1(5) . . ?
C3_3 C2_3 C34_3 127.0(6) . . ?
C34_3 C2_3 C1_3 126.9(6) . . ?
C2_3 C3_3 H3_3 126.6 . . ?
C2_3 C3_3 C4_3 106.8(5) . . ?
C4_3 C3_3 H3_3 126.6 . . ?
N1_3 C4_3 C3_3 109.6(5) . . ?
C5_3 C4_3 N1_3 121.4(5) . . ?
C5_3 C4_3 C3_3 127.8(6) . . ?
C4_3 C5_3 C20_3 115.6(5) . . ?
C6_3 C5_3 C4_3 128.4(6) . . ?
C6_3 C5_3 C20_3 116.0(6) . . ?
N2_3 C6_3 C7_3 108.8(6) . . ?
C5_3 C6_3 N2_3 123.8(6) . . ?
C5_3 C6_3 C7_3 127.3(7) . . ?
C6_3 C7_3 H7_3 126.3 . . ?
C8_3 C7_3 C6_3 107.5(6) . . ?
C8_3 C7_3 H7_3 126.3 . . ?
C7_3 C8_3 H8_3 126.2 . . ?
C7_3 C8_3 C9_3 107.6(6) . . ?
C9_3 C8_3 H8_3 126.2 . . ?
N2_3 C9_3 C8_3 110.2(6) . . ?
N2_3 C9_3 C10_3 125.0(7) . . ?
C8_3 C9_3 C10_3 124.6(6) . . ?
C9_3 C10_3 C11_3 119.1(6) . . ?
C9_3 C10_3 C26_3 105.8(7) . . ?
C9_3 C10_3 C27_3 107.0(9) . . ?
C11_3 C10_3 C26_3 103.9(8) . . ?
C11_3 C10_3 C27_3 109.3(7) . . ?
C27_3 C10_3 C26_3 111.7(10) . . ?
N3_3 C11_3 C10_3 123.0(6) . . ?
N3_3 C11_3 C12_3 110.1(7) . . ?
C12_3 C11_3 C10_3 126.1(7) . . ?
C11_3 C12_3 H12_3 126.1 . . ?
C13_3 C12_3 C11_3 107.8(7) . . ?
C13_3 C12_3 H12_3 126.1 . . ?
C12_3 C13_3 H13_3 125.7 . . ?
C12_3 C13_3 C14_3 108.6(7) . . ?
C14_3 C13_3 H13_3 125.7 . . ?
N3_3 C14_3 C13_3 107.7(6) . . ?
C15_3 C14_3 N3_3 123.9(6) . . ?
C15_3 C14_3 C13_3 128.3(7) . . ?
C14_3 C15_3 C16_3 126.9(7) . . ?
C14_3 C15_3 C28_3 116.6(6) . . ?
C16_3 C15_3 C28_3 116.4(6) . . ?
N4_3 C16_3 C17_3 107.2(6) . . ?
C15_3 C16_3 N4_3 122.7(7) . . ?
C15_3 C16_3 C17_3 129.7(7) . . ?
C16_3 C17_3 H17_3 125.9 . . ?
C18_3 C17_3 C16_3 108.1(6) . . ?
C18_3 C17_3 H17_3 125.9 . . ?
C17_3 C18_3 C19_3 105.9(6) . . ?
C17_3 C18_3 C42_3 131.9(6) . . ?
C19_3 C18_3 C42_3 122.2(6) . . ?
N4_3 C19_3 C18_3 111.2(6) . . ?
N4_3 C19_3 H19_3 124.4 . . ?
C18_3 C19_3 H19_3 124.4 . . ?
C21_3 C20_3 C5_3 120.7(6) . . ?
C25_3 C20_3 C5_3 121.7(6) . . ?
C25_3 C20_3 C21_3 117.7(7) . . ?
F1_3 C21_3 C20_3 119.2(7) . . ?
F1_3 C21_3 C22_3 119.7(7) . . ?
C22_3 C21_3 C20_3 121.1(8) . . ?
F2_3 C22_3 C21_3 119.7(9) . . ?
F2_3 C22_3 C23_3 121.3(8) . . ?
C21_3 C22_3 C23_3 118.9(8) . . ?
F3_3 C23_3 C22_3 118.8(9) . . ?
C24_3 C23_3 F3_3 119.1(9) . . ?
C24_3 C23_3 C22_3 122.1(7) . . ?
F4_3 C24_3 C23_3 121.2(7) . . ?
F4_3 C24_3 C25_3 120.3(8) . . ?
C23_3 C24_3 C25_3 118.5(8) . . ?
F5_3 C25_3 C20_3 119.6(6) . . ?
F5_3 C25_3 C24_3 118.8(7) . . ?
C24_3 C25_3 C20_3 121.7(8) . . ?
C10_3 C26_3 H26A_3 109.5 . . ?
C10_3 C26_3 H26B_3 109.5 . . ?
C10_3 C26_3 H26C_3 109.5 . . ?
H26A_3 C26_3 H26B_3 109.5 . . ?
H26A_3 C26_3 H26C_3 109.5 . . ?
H26B_3 C26_3 H26C_3 109.5 . . ?
C10_3 C27_3 H27A_3 109.5 . . ?
C10_3 C27_3 H27B_3 109.5 . . ?
C10_3 C27_3 H27C_3 109.5 . . ?
H27A_3 C27_3 H27B_3 109.5 . . ?
H27A_3 C27_3 H27C_3 109.5 . . ?
H27B_3 C27_3 H27C_3 109.5 . . ?
C29_3 C28_3 C15_3 120.7(7) . . ?
C29_3 C28_3 C33_3 115.1(7) . . ?
C33_3 C28_3 C15_3 124.1(6) . . ?
F6_3 C29_3 C28_3 119.3(7) . . ?
F6_3 C29_3 C30_3 118.9(7) . . ?
C28_3 C29_3 C30_3 121.8(8) . . ?
F7_3 C30_3 C29_3 118.3(9) . . ?
F7_3 C30_3 C31_3 121.9(8) . . ?
C31_3 C30_3 C29_3 119.7(8) . . ?
F8_3 C31_3 C30_3 119.4(9) . . ?
F8_3 C31_3 C32_3 120.6(9) . . ?
C30_3 C31_3 C32_3 119.9(8) . . ?
F9_3 C32_3 C31_3 118.8(7) . . ?
F9_3 C32_3 C33_3 121.1(8) . . ?
C33_3 C32_3 C31_3 120.0(8) . . ?
F10_3 C33_3 C28_3 118.5(6) . . ?
F10_3 C33_3 C32_3 118.3(7) . . ?
C32_3 C33_3 C28_3 123.2(7) . . ?
C35_3 C34_3 C2_3 176.9(8) . . ?
C34_3 C35_3 C36_3 176.4(8) . . ?
C37_3 C36_3 C35_3 121.6(6) . . ?
C41_3 C36_3 C35_3 119.6(7) . . ?
C41_3 C36_3 C37_3 118.8(7) . . ?
C36_3 C37_3 H37_3 120.1 . . ?
C38_3 C37_3 C36_3 119.9(7) . . ?
C38_3 C37_3 H37_3 120.1 . . ?
C37_3 C38_3 H38_3 120.5 . . ?
C37_3 C38_3 C39_3 119.0(8) . . ?
C39_3 C38_3 H38_3 120.5 . . ?
C38_3 C39_3 C50_3 118.9(8) . . ?
C40_3 C39_3 C38_3 119.8(7) . . ?
C40_3 C39_3 C50_3 121.2(9) . . ?
C39_3 C40_3 H40_3 119.2 . . ?
C39_3 C40_3 C41_3 121.6(8) . . ?
C41_3 C40_3 H40_3 119.2 . . ?
C36_3 C41_3 H41_3 119.6 . . ?
C40_3 C41_3 C36_3 120.8(8) . . ?
C40_3 C41_3 H41_3 119.6 . . ?
C43_3 C42_3 C18_3 175.9(9) . . ?
C42_3 C43_3 C44_3 176.3(10) . . ?
C45_3 C44_3 C43_3 118.2(9) . . ?
C49_3 C44_3 C43_3 118.0(10) . . ?
C49_3 C44_3 C45_3 123.7(9) . . ?
C44_3 C45_3 H45_3 121.9 . . ?
C46_3 C45_3 C44_3 116.3(11) . . ?
C46_3 C45_3 H45_3 121.9 . . ?
C45_3 C46_3 H46_3 118.2 . . ?
C47_3 C46_3 C45_3 123.7(11) . . ?
C47_3 C46_3 H46_3 118.2 . . ?
C46_3 C47_3 C48_3 118.7(9) . . ?
C46_3 C47_3 C51_3 124.7(11) . . ?
C48_3 C47_3 C51_3 116.5(11) . . ?
C47_3 C48_3 H48_3 119.9 . . ?
C47_3 C48_3 C49_3 120.1(11) . . ?
C49_3 C48_3 H48_3 119.9 . . ?
C44_3 C49_3 C48_3 117.2(12) . . ?
C44_3 C49_3 H49_3 121.4 . . ?
C48_3 C49_3 H49_3 121.4 . . ?
N5_3 C50_3 C39_3 178.8(14) . . ?
N6_3 C51_3 C47_3 174.0(17) . . ?

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_1 N1_1 C1_1 C2_1 -168.9(5) . . . . ?
Pd1_1 N1_1 C4_1 C3_1 169.1(5) . . . . ?
Pd1_1 N1_1 C4_1 C5_1 -4.9(9) . . . . ?
Pd1_1 N2_1 C6_1 C5_1 -8.4(9) . . . . ?
Pd1_1 N2_1 C6_1 C7_1 173.6(5) . . . . ?
Pd1_1 N2_1 C9_1 C8_1 -174.4(4) . . . . ?
Pd1_1 N2_1 C9_1 C10_1 -0.7(9) . . . . ?
Pd1_1 N3_1 C11_1 C10_1 31.4(9) . . . . ?
Pd1_1 N3_1 C11_1 C12_1 -156.8(5) . . . . ?
Pd1_1 N3_1 C14_1 C13_1 156.5(5) . . . . ?
Pd1_1 N3_1 C14_1 C15_1 -31.0(9) . . . . ?
Pd1_1 N4_1 C16_1 C15_1 10.8(9) . . . . ?
Pd1_1 N4_1 C16_1 C17_1 178.4(4) . . . . ?
Pd1_1 N4_1 C19_1 C18_1 -177.2(5) . . . . ?
F1_1 C21_1 C22_1 F2_1 -4.4(12) . . . . ?
F1_1 C21_1 C22_1 C23_1 -179.6(7) . . . . ?
F2_1 C22_1 C23_1 F3_1 5.2(12) . . . . ?
F2_1 C22_1 C23_1 C24_1 -179.3(7) . . . . ?
F3_1 C23_1 C24_1 F4_1 -3.0(12) . . . . ?
F3_1 C23_1 C24_1 C25_1 -178.4(7) . . . . ?
F4_1 C24_1 C25_1 F5_1 1.8(11) . . . . ?
F4_1 C24_1 C25_1 C20_1 -179.1(7) . . . . ?
F6_1 C29_1 C30_1 F7_1 -0.3(11) . . . . ?
F6_1 C29_1 C30_1 C31_1 -179.4(7) . . . . ?
F7_1 C30_1 C31_1 F8_1 -0.2(11) . . . . ?
F7_1 C30_1 C31_1 C32_1 -178.3(7) . . . . ?
F8_1 C31_1 C32_1 F9_1 0.6(12) . . . . ?
F8_1 C31_1 C32_1 C33_1 -179.3(7) . . . . ?
F9_1 C32_1 C33_1 F10_1 1.2(13) . . . . ?
F9_1 C32_1 C33_1 C28_1 -178.8(8) . . . . ?
N1_1 C1_1 C2_1 C3_1 0.4(8) . . . . ?
N1_1 C1_1 C2_1 C34_1 -178.3(7) . . . . ?
N1_1 C4_1 C5_1 C6_1 6.0(12) . . . . ?
N1_1 C4_1 C5_1 C20_1 -175.2(6) . . . . ?
N2_1 C6_1 C7_1 C8_1 0.2(8) . . . . ?
N2_1 C9_1 C10_1 C11_1 34.8(9) . . . . ?
N2_1 C9_1 C10_1 C26_1 -82.0(7) . . . . ?
N2_1 C9_1 C10_1 C27_1 160.4(6) . . . . ?
N3_1 C11_1 C12_1 C13_1 0.2(8) . . . . ?
N3_1 C14_1 C15_1 C16_1 0.6(11) . . . . ?
N3_1 C14_1 C15_1 C28_1 -173.9(6) . . . . ?
N4_1 C16_1 C17_1 C18_1 -2.0(8) . . . . ?
C1_1 N1_1 C4_1 C3_1 1.8(8) . . . . ?
C1_1 N1_1 C4_1 C5_1 -172.2(7) . . . . ?
C1_1 C2_1 C3_1 C4_1 0.8(8) . . . . ?
C2_1 C3_1 C4_1 N1_1 -1.6(8) . . . . ?
C2_1 C3_1 C4_1 C5_1 171.9(7) . . . . ?
C3_1 C4_1 C5_1 C6_1 -166.6(7) . . . . ?
C3_1 C4_1 C5_1 C20_1 12.2(11) . . . . ?
C4_1 N1_1 C1_1 C2_1 -1.3(8) . . . . ?
C4_1 C5_1 C6_1 N2_1 0.8(12) . . . . ?
C4_1 C5_1 C6_1 C7_1 178.5(7) . . . . ?
C4_1 C5_1 C20_1 C21_1 78.2(8) . . . . ?
C4_1 C5_1 C20_1 C25_1 -106.1(8) . . . . ?
C5_1 C6_1 C7_1 C8_1 -177.7(7) . . . . ?
C5_1 C20_1 C21_1 F1_1 -2.0(11) . . . . ?
C5_1 C20_1 C21_1 C22_1 179.1(7) . . . . ?
C5_1 C20_1 C25_1 F5_1 2.2(11) . . . . ?
C5_1 C20_1 C25_1 C24_1 -176.9(7) . . . . ?
C6_1 N2_1 C9_1 C8_1 -1.9(7) . . . . ?
C6_1 N2_1 C9_1 C10_1 171.8(6) . . . . ?
C6_1 C5_1 C20_1 C21_1 -102.9(8) . . . . ?
C6_1 C5_1 C20_1 C25_1 72.8(9) . . . . ?
C6_1 C7_1 C8_1 C9_1 -1.3(8) . . . . ?
C7_1 C8_1 C9_1 N2_1 2.0(8) . . . . ?
C7_1 C8_1 C9_1 C10_1 -171.6(6) . . . . ?
C8_1 C9_1 C10_1 C11_1 -152.4(6) . . . . ?
C8_1 C9_1 C10_1 C26_1 90.8(7) . . . . ?
C8_1 C9_1 C10_1 C27_1 -26.8(9) . . . . ?
C9_1 N2_1 C6_1 C5_1 179.1(6) . . . . ?
C9_1 N2_1 C6_1 C7_1 1.1(7) . . . . ?
C9_1 C10_1 C11_1 N3_1 -51.8(8) . . . . ?
C9_1 C10_1 C11_1 C12_1 138.1(7) . . . . ?
C10_1 C11_1 C12_1 C13_1 171.6(7) . . . . ?
C11_1 N3_1 C14_1 C13_1 -1.6(7) . . . . ?
C11_1 N3_1 C14_1 C15_1 170.9(6) . . . . ?
C11_1 C12_1 C13_1 C14_1 -1.2(8) . . . . ?
C12_1 C13_1 C14_1 N3_1 1.8(8) . . . . ?
C12_1 C13_1 C14_1 C15_1 -170.7(7) . . . . ?
C13_1 C14_1 C15_1 C16_1 171.9(7) . . . . ?
C13_1 C14_1 C15_1 C28_1 -2.6(10) . . . . ?
C14_1 N3_1 C11_1 C10_1 -170.9(6) . . . . ?
C14_1 N3_1 C11_1 C12_1 0.9(7) . . . . ?
C14_1 C15_1 C16_1 N4_1 10.2(10) . . . . ?
C14_1 C15_1 C16_1 C17_1 -155.1(7) . . . . ?
C14_1 C15_1 C28_1 C29_1 75.9(9) . . . . ?
C14_1 C15_1 C28_1 C33_1 -99.1(8) . . . . ?
C15_1 C16_1 C17_1 C18_1 164.8(7) . . . . ?
C15_1 C28_1 C29_1 F6_1 3.9(10) . . . . ?
C15_1 C28_1 C29_1 C30_1 -175.2(6) . . . . ?
C15_1 C28_1 C33_1 F10_1 -5.3(11) . . . . ?
C15_1 C28_1 C33_1 C32_1 174.6(8) . . . . ?
C16_1 N4_1 C19_1 C18_1 -0.1(7) . . . . ?
C16_1 C15_1 C28_1 C29_1 -98.9(8) . . . . ?
C16_1 C15_1 C28_1 C33_1 86.0(8) . . . . ?
C16_1 C17_1 C18_1 C19_1 1.8(8) . . . . ?
C16_1 C17_1 C18_1 C42_1 -175.9(8) . . . . ?
C17_1 C18_1 C19_1 N4_1 -1.1(8) . . . . ?
C19_1 N4_1 C16_1 C15_1 -166.4(6) . . . . ?
C19_1 N4_1 C16_1 C17_1 1.3(7) . . . . ?
C20_1 C5_1 C6_1 N2_1 -177.9(6) . . . . ?
C20_1 C5_1 C6_1 C7_1 -0.3(11) . . . . ?
C20_1 C21_1 C22_1 F2_1 174.5(7) . . . . ?
C20_1 C21_1 C22_1 C23_1 -0.7(12) . . . . ?
C21_1 C20_1 C25_1 F5_1 178.0(6) . . . . ?
C21_1 C20_1 C25_1 C24_1 -1.1(11) . . . . ?
C21_1 C22_1 C23_1 F3_1 -179.4(7) . . . . ?
C21_1 C22_1 C23_1 C24_1 -4.0(12) . . . . ?
C22_1 C23_1 C24_1 F4_1 -178.5(8) . . . . ?
C22_1 C23_1 C24_1 C25_1 6.1(12) . . . . ?
C23_1 C24_1 C25_1 F5_1 177.3(7) . . . . ?
C23_1 C24_1 C25_1 C20_1 -3.6(12) . . . . ?
C25_1 C20_1 C21_1 F1_1 -178.0(7) . . . . ?
C25_1 C20_1 C21_1 C22_1 3.2(11) . . . . ?
C26_1 C10_1 C11_1 N3_1 66.1(8) . . . . ?
C26_1 C10_1 C11_1 C12_1 -104.0(8) . . . . ?
C28_1 C15_1 C16_1 N4_1 -175.3(6) . . . . ?
C28_1 C15_1 C16_1 C17_1 19.4(10) . . . . ?
C28_1 C29_1 C30_1 F7_1 178.8(7) . . . . ?
C28_1 C29_1 C30_1 C31_1 -0.2(12) . . . . ?
C27_1 C10_1 C11_1 N3_1 -176.5(6) . . . . ?
C27_1 C10_1 C11_1 C12_1 13.3(10) . . . . ?
C29_1 C28_1 C33_1 F10_1 179.4(7) . . . . ?
C29_1 C28_1 C33_1 C32_1 -0.6(12) . . . . ?
C29_1 C30_1 C31_1 F8_1 178.9(7) . . . . ?
C29_1 C30_1 C31_1 C32_1 0.7(11) . . . . ?
C30_1 C31_1 C32_1 F9_1 178.8(8) . . . . ?
C30_1 C31_1 C32_1 C33_1 -1.1(12) . . . . ?
C31_1 C32_1 C33_1 F10_1 -178.9(7) . . . . ?
C31_1 C32_1 C33_1 C28_1 1.1(13) . . . . ?
C33_1 C28_1 C29_1 F6_1 179.3(7) . . . . ?
C33_1 C28_1 C29_1 C30_1 0.2(11) . . . . ?
C34_1 C2_1 C3_1 C4_1 179.3(7) . . . . ?
C35_1 C36_1 C37_1 C38_1 -176.4(7) . . . . ?
C35_1 C36_1 C41_1 C40_1 178.4(8) . . . . ?
C36_1 C37_1 C38_1 C39_1 -0.2(12) . . . . ?
C37_1 C36_1 C41_1 C40_1 -0.4(12) . . . . ?
C37_1 C38_1 C39_1 C40_1 -4.0(12) . . . . ?
C37_1 C38_1 C39_1 C50_1 179.1(7) . . . . ?
C38_1 C39_1 C40_1 C41_1 6.1(13) . . . . ?
C39_1 C40_1 C41_1 C36_1 -3.9(13) . . . . ?
C41_1 C36_1 C37_1 C38_1 2.4(11) . . . . ?
C42_1 C18_1 C19_1 N4_1 176.7(7) . . . . ?
C43_1 C44_1 C45_1 C46_1 -173.8(7) . . . . ?
C43_1 C44_1 C49_1 C48_1 176.2(9) . . . . ?
C44_1 C45_1 C46_1 C47_1 -3.9(12) . . . . ?
C45_1 C44_1 C49_1 C48_1 -3.1(14) . . . . ?
C45_1 C46_1 C47_1 C48_1 -0.3(12) . . . . ?
C45_1 C46_1 C47_1 C51_1 176.7(7) . . . . ?
C46_1 C47_1 C48_1 C49_1 2.9(14) . . . . ?
C47_1 C48_1 C49_1 C44_1 -1.2(15) . . . . ?
C49_1 C44_1 C45_1 C46_1 5.6(12) . . . . ?
C50_1 C39_1 C40_1 C41_1 -176.9(8) . . . . ?
C51_1 C47_1 C48_1 C49_1 -174.2(9) . . . . ?
Pd1_2 N1_2 C1_2 C2_2 172.3(5) . . . . ?
Pd1_2 N1_2 C4_2 C3_2 -172.6(5) . . . . ?
Pd1_2 N1_2 C4_2 C5_2 2.5(10) . . . . ?
Pd1_2 N2_2 C6_2 C5_2 -1.2(10) . . . . ?
Pd1_2 N2_2 C6_2 C7_2 -177.1(4) . . . . ?
Pd1_2 N2_2 C9_2 C8_2 176.2(5) . . . . ?
Pd1_2 N2_2 C9_2 C10_2 2.4(10) . . . . ?
Pd1_2 N3_2 C11_2 C10_2 -30.0(9) . . . . ?
Pd1_2 N3_2 C11_2 C12_2 154.3(5) . . . . ?
Pd1_2 N3_2 C14_2 C13_2 -156.3(5) . . . . ?
Pd1_2 N3_2 C14_2 C15_2 30.5(9) . . . . ?
Pd1_2 N4_2 C16_2 C15_2 -15.0(9) . . . . ?
Pd1_2 N4_2 C16_2 C17_2 177.2(4) . . . . ?
Pd1_2 N4_2 C19_2 C18_2 -178.3(4) . . . . ?
F1_2 C21_2 C22_2 F2_2 -2.1(13) . . . . ?
F1_2 C21_2 C22_2 C23_2 179.3(7) . . . . ?
F2_2 C22_2 C23_2 F3_2 2.2(12) . . . . ?
F2_2 C22_2 C23_2 C24_2 179.3(8) . . . . ?
F3_2 C23_2 C24_2 F4_2 4.8(13) . . . . ?
F3_2 C23_2 C24_2 C25_2 179.2(8) . . . . ?
F4_2 C24_2 C25_2 F5_2 -5.1(13) . . . . ?
F4_2 C24_2 C25_2 C20_2 173.3(8) . . . . ?
F6_2 C29_2 C30_2 F7_2 -1.0(11) . . . . ?
F6_2 C29_2 C30_2 C31_2 179.9(7) . . . . ?
F7_2 C30_2 C31_2 F8_2 -0.3(11) . . . . ?
F7_2 C30_2 C31_2 C32_2 -179.3(7) . . . . ?
F8_2 C31_2 C32_2 F9_2 2.5(11) . . . . ?
F8_2 C31_2 C32_2 C33_2 -178.8(6) . . . . ?
F9_2 C32_2 C33_2 F10_2 -1.0(10) . . . . ?
F9_2 C32_2 C33_2 C28_2 178.4(6) . . . . ?
N1_2 C1_2 C2_2 C3_2 -1.2(8) . . . . ?
N1_2 C1_2 C2_2 C34_2 179.1(7) . . . . ?
N1_2 C4_2 C5_2 C6_2 -6.0(12) . . . . ?
N1_2 C4_2 C5_2 C20_2 177.6(7) . . . . ?
N2_2 C6_2 C7_2 C8_2 1.6(8) . . . . ?
N2_2 C9_2 C10_2 C11_2 -39.5(10) . . . . ?
N2_2 C9_2 C10_2 C27_2 -162.5(7) . . . . ?
N2_2 C9_2 C10_2 C26_2 79.7(8) . . . . ?
N3_2 C11_2 C12_2 C13_2 0.7(9) . . . . ?
N3_2 C14_2 C15_2 C16_2 2.7(11) . . . . ?
N3_2 C14_2 C15_2 C28_2 178.1(6) . . . . ?
N4_2 C16_2 C17_2 C18_2 2.5(7) . . . . ?
C1_2 N1_2 C4_2 C3_2 -3.1(8) . . . . ?
C1_2 N1_2 C4_2 C5_2 172.0(7) . . . . ?
C1_2 C2_2 C3_2 C4_2 -0.7(8) . . . . ?
C2_2 C3_2 C4_2 N1_2 2.4(8) . . . . ?
C2_2 C3_2 C4_2 C5_2 -172.8(7) . . . . ?
C3_2 C4_2 C5_2 C6_2 168.4(7) . . . . ?
C3_2 C4_2 C5_2 C20_2 -8.0(11) . . . . ?
C4_2 N1_2 C1_2 C2_2 2.7(8) . . . . ?
C4_2 C5_2 C6_2 N2_2 5.2(11) . . . . ?
C4_2 C5_2 C6_2 C7_2 -179.5(7) . . . . ?
C4_2 C5_2 C20_2 C21_2 -80.8(9) . . . . ?
C4_2 C5_2 C20_2 C25_2 99.2(9) . . . . ?
C5_2 C6_2 C7_2 C8_2 -174.5(7) . . . . ?
C5_2 C20_2 C21_2 F1_2 2.0(11) . . . . ?
C5_2 C20_2 C21_2 C22_2 -179.4(7) . . . . ?
C5_2 C20_2 C25_2 F5_2 -2.1(13) . . . . ?
C5_2 C20_2 C25_2 C24_2 179.6(8) . . . . ?
C6_2 N2_2 C9_2 C8_2 0.3(8) . . . . ?
C6_2 N2_2 C9_2 C10_2 -173.5(6) . . . . ?
C6_2 C5_2 C20_2 C21_2 102.6(8) . . . . ?
C6_2 C5_2 C20_2 C25_2 -77.4(10) . . . . ?
C6_2 C7_2 C8_2 C9_2 -1.4(8) . . . . ?
C7_2 C8_2 C9_2 N2_2 0.7(9) . . . . ?
C7_2 C8_2 C9_2 C10_2 174.3(7) . . . . ?
C8_2 C9_2 C10_2 C11_2 147.7(7) . . . . ?
C8_2 C9_2 C10_2 C27_2 24.7(10) . . . . ?
C8_2 C9_2 C10_2 C26_2 -93.1(8) . . . . ?
C9_2 N2_2 C6_2 C5_2 174.8(7) . . . . ?
C9_2 N2_2 C6_2 C7_2 -1.1(7) . . . . ?
C9_2 C10_2 C11_2 N3_2 53.7(9) . . . . ?
C9_2 C10_2 C11_2 C12_2 -131.3(8) . . . . ?
C10_2 C11_2 C12_2 C13_2 -174.6(7) . . . . ?
C11_2 N3_2 C14_2 C13_2 0.6(7) . . . . ?
C11_2 N3_2 C14_2 C15_2 -172.7(7) . . . . ?
C11_2 C12_2 C13_2 C14_2 -0.3(8) . . . . ?
C12_2 C13_2 C14_2 N3_2 -0.1(8) . . . . ?
C12_2 C13_2 C14_2 C15_2 172.7(7) . . . . ?
C13_2 C14_2 C15_2 C16_2 -169.1(7) . . . . ?
C13_2 C14_2 C15_2 C28_2 6.3(11) . . . . ?
C14_2 N3_2 C11_2 C10_2 175.0(6) . . . . ?
C14_2 N3_2 C11_2 C12_2 -0.8(8) . . . . ?
C14_2 C15_2 C16_2 N4_2 -10.9(11) . . . . ?
C14_2 C15_2 C16_2 C17_2 154.3(7) . . . . ?
C14_2 C15_2 C28_2 C29_2 -79.1(9) . . . . ?
C14_2 C15_2 C28_2 C33_2 98.5(8) . . . . ?
C15_2 C16_2 C17_2 C18_2 -164.3(7) . . . . ?
C15_2 C28_2 C29_2 F6_2 -2.3(10) . . . . ?
C15_2 C28_2 C29_2 C30_2 177.3(7) . . . . ?
C15_2 C28_2 C33_2 F10_2 2.0(10) . . . . ?
C15_2 C28_2 C33_2 C32_2 -177.3(6) . . . . ?
C16_2 N4_2 C19_2 C18_2 0.9(7) . . . . ?
C16_2 C15_2 C28_2 C29_2 96.8(8) . . . . ?
C16_2 C15_2 C28_2 C33_2 -85.6(8) . . . . ?
C16_2 C17_2 C18_2 C19_2 -1.9(8) . . . . ?
C16_2 C17_2 C18_2 C42_2 176.1(7) . . . . ?
C17_2 C18_2 C19_2 N4_2 0.6(8) . . . . ?
C19_2 N4_2 C16_2 C15_2 165.8(6) . . . . ?
C19_2 N4_2 C16_2 C17_2 -2.1(7) . . . . ?
C20_2 C5_2 C6_2 N2_2 -178.4(6) . . . . ?
C20_2 C5_2 C6_2 C7_2 -3.1(11) . . . . ?
C20_2 C21_2 C22_2 F2_2 179.3(7) . . . . ?
C20_2 C21_2 C22_2 C23_2 0.7(13) . . . . ?
C21_2 C20_2 C25_2 F5_2 177.9(8) . . . . ?
C21_2 C20_2 C25_2 C24_2 -0.4(12) . . . . ?
C21_2 C22_2 C23_2 F3_2 -179.1(7) . . . . ?
C21_2 C22_2 C23_2 C24_2 -2.1(13) . . . . ?
C22_2 C23_2 C24_2 F4_2 -172.1(8) . . . . ?
C22_2 C23_2 C24_2 C25_2 2.3(13) . . . . ?
C23_2 C24_2 C25_2 F5_2 -179.4(9) . . . . ?
C23_2 C24_2 C25_2 C20_2 -1.1(14) . . . . ?
C25_2 C20_2 C21_2 F1_2 -178.0(8) . . . . ?
C25_2 C20_2 C21_2 C22_2 0.6(12) . . . . ?
C28_2 C15_2 C16_2 N4_2 173.6(6) . . . . ?
C28_2 C15_2 C16_2 C17_2 -21.1(10) . . . . ?
C28_2 C29_2 C30_2 F7_2 179.3(7) . . . . ?
C28_2 C29_2 C30_2 C31_2 0.2(12) . . . . ?
C27_2 C10_2 C11_2 N3_2 176.9(6) . . . . ?
C27_2 C10_2 C11_2 C12_2 -8.1(10) . . . . ?
C26_2 C10_2 C11_2 N3_2 -64.8(8) . . . . ?
C26_2 C10_2 C11_2 C12_2 110.2(8) . . . . ?
C29_2 C28_2 C33_2 F10_2 179.8(6) . . . . ?
C29_2 C28_2 C33_2 C32_2 0.4(10) . . . . ?
C29_2 C30_2 C31_2 F8_2 178.8(7) . . . . ?
C29_2 C30_2 C31_2 C32_2 -0.1(12) . . . . ?
C30_2 C31_2 C32_2 F9_2 -178.5(7) . . . . ?
C30_2 C31_2 C32_2 C33_2 0.2(11) . . . . ?
C31_2 C32_2 C33_2 F10_2 -179.7(6) . . . . ?
C31_2 C32_2 C33_2 C28_2 -0.3(11) . . . . ?
C33_2 C28_2 C29_2 F6_2 -180.0(6) . . . . ?
C33_2 C28_2 C29_2 C30_2 -0.3(11) . . . . ?
C34_2 C2_2 C3_2 C4_2 179.0(7) . . . . ?
C35_2 C36_2 C37_2 C38_2 174.0(7) . . . . ?
C35_2 C36_2 C41_2 C40_2 -173.5(7) . . . . ?
C36_2 C37_2 C38_2 C39_2 -0.3(11) . . . . ?
C37_2 C36_2 C41_2 C40_2 3.7(12) . . . . ?
C37_2 C38_2 C39_2 C40_2 3.4(11) . . . . ?
C37_2 C38_2 C39_2 C50_2 -175.8(7) . . . . ?
C38_2 C39_2 C40_2 C41_2 -3.0(11) . . . . ?
C39_2 C40_2 C41_2 C36_2 -0.5(12) . . . . ?
C41_2 C36_2 C37_2 C38_2 -3.3(11) . . . . ?
C42_2 C18_2 C19_2 N4_2 -177.4(6) . . . . ?
C43_2 C44_2 C45_2 C46_2 177.3(7) . . . . ?
C43_2 C44_2 C49_2 C48_2 -177.5(9) . . . . ?
C44_2 C45_2 C46_2 C47_2 -0.7(13) . . . . ?
C45_2 C44_2 C49_2 C48_2 -0.8(15) . . . . ?
C45_2 C46_2 C47_2 C48_2 1.1(14) . . . . ?
C45_2 C46_2 C47_2 C51_2 -178.5(7) . . . . ?
C46_2 C47_2 C48_2 C49_2 -1.4(16) . . . . ?
C47_2 C48_2 C49_2 C44_2 1.2(17) . . . . ?
C49_2 C44_2 C45_2 C46_2 0.6(12) . . . . ?
C50_2 C39_2 C40_2 C41_2 176.1(7) . . . . ?
C51_2 C47_2 C48_2 C49_2 178.3(9) . . . . ?
Pd1_3 N1_3 C1_3 C2_3 176.6(4) . . . . ?
Pd1_3 N1_3 C4_3 C3_3 -177.6(4) . . . . ?
Pd1_3 N1_3 C4_3 C5_3 -8.8(8) . . . . ?
Pd1_3 N2_3 C6_3 C5_3 15.7(10) . . . . ?
Pd1_3 N2_3 C6_3 C7_3 -167.6(5) . . . . ?
Pd1_3 N2_3 C9_3 C8_3 167.0(5) . . . . ?
Pd1_3 N2_3 C9_3 C10_3 -7.6(11) . . . . ?
Pd1_3 N3_3 C11_3 C10_3 -31.1(10) . . . . ?
Pd1_3 N3_3 C11_3 C12_3 159.0(5) . . . . ?
Pd1_3 N3_3 C14_3 C13_3 -158.7(5) . . . . ?
Pd1_3 N3_3 C14_3 C15_3 24.3(9) . . . . ?
Pd1_3 N4_3 C16_3 C15_3 -2.1(9) . . . . ?
Pd1_3 N4_3 C16_3 C17_3 -175.2(4) . . . . ?
Pd1_3 N4_3 C19_3 C18_3 176.6(5) . . . . ?
F1_3 C21_3 C22_3 F2_3 0.6(11) . . . . ?
F1_3 C21_3 C22_3 C23_3 177.9(7) . . . . ?
F2_3 C22_3 C23_3 F3_3 -0.2(12) . . . . ?
F2_3 C22_3 C23_3 C24_3 179.7(7) . . . . ?
F3_3 C23_3 C24_3 F4_3 -1.9(11) . . . . ?
F3_3 C23_3 C24_3 C25_3 179.7(6) . . . . ?
F4_3 C24_3 C25_3 F5_3 0.3(10) . . . . ?
F4_3 C24_3 C25_3 C20_3 179.3(6) . . . . ?
F6_3 C29_3 C30_3 F7_3 1.1(12) . . . . ?
F6_3 C29_3 C30_3 C31_3 179.7(8) . . . . ?
F7_3 C30_3 C31_3 F8_3 -1.6(14) . . . . ?
F7_3 C30_3 C31_3 C32_3 -177.2(8) . . . . ?
F8_3 C31_3 C32_3 F9_3 0.7(12) . . . . ?
F8_3 C31_3 C32_3 C33_3 -177.9(8) . . . . ?
F9_3 C32_3 C33_3 F10_3 3.5(11) . . . . ?
F9_3 C32_3 C33_3 C28_3 179.2(7) . . . . ?
N1_3 C1_3 C2_3 C3_3 -0.5(7) . . . . ?
N1_3 C1_3 C2_3 C34_3 -179.0(6) . . . . ?
N1_3 C4_3 C5_3 C6_3 -6.3(11) . . . . ?
N1_3 C4_3 C5_3 C20_3 177.6(6) . . . . ?
N2_3 C6_3 C7_3 C8_3 0.0(8) . . . . ?
N2_3 C9_3 C10_3 C11_3 -11.6(12) . . . . ?
N2_3 C9_3 C10_3 C26_3 104.8(9) . . . . ?
N2_3 C9_3 C10_3 C27_3 -136.0(9) . . . . ?
N3_3 C11_3 C12_3 C13_3 0.9(9) . . . . ?
N3_3 C14_3 C15_3 C16_3 -7.4(11) . . . . ?
N3_3 C14_3 C15_3 C28_3 169.0(6) . . . . ?
N4_3 C16_3 C17_3 C18_3 -1.1(8) . . . . ?
C1_3 N1_3 C4_3 C3_3 -3.5(7) . . . . ?
C1_3 N1_3 C4_3 C5_3 165.3(6) . . . . ?
C1_3 C2_3 C3_3 C4_3 -1.7(7) . . . . ?
C2_3 C3_3 C4_3 N1_3 3.2(7) . . . . ?
C2_3 C3_3 C4_3 C5_3 -164.6(6) . . . . ?
C3_3 C4_3 C5_3 C6_3 160.3(7) . . . . ?
C3_3 C4_3 C5_3 C20_3 -15.8(10) . . . . ?
C4_3 N1_3 C1_3 C2_3 2.5(7) . . . . ?
C4_3 C5_3 C6_3 N2_3 2.5(12) . . . . ?
C4_3 C5_3 C6_3 C7_3 -173.6(7) . . . . ?
C4_3 C5_3 C20_3 C21_3 80.1(8) . . . . ?
C4_3 C5_3 C20_3 C25_3 -98.8(7) . . . . ?
C5_3 C6_3 C7_3 C8_3 176.6(7) . . . . ?
C5_3 C20_3 C21_3 F1_3 0.7(10) . . . . ?
C5_3 C20_3 C21_3 C22_3 -179.0(7) . . . . ?
C5_3 C20_3 C25_3 F5_3 0.4(10) . . . . ?
C5_3 C20_3 C25_3 C24_3 -178.6(6) . . . . ?
C6_3 N2_3 C9_3 C8_3 0.1(8) . . . . ?
C6_3 N2_3 C9_3 C10_3 -174.5(7) . . . . ?
C6_3 C5_3 C20_3 C21_3 -96.5(8) . . . . ?
C6_3 C5_3 C20_3 C25_3 84.6(8) . . . . ?
C6_3 C7_3 C8_3 C9_3 0.1(8) . . . . ?
C7_3 C8_3 C9_3 N2_3 -0.1(9) . . . . ?
C7_3 C8_3 C9_3 C10_3 174.5(7) . . . . ?
C8_3 C9_3 C10_3 C11_3 174.6(7) . . . . ?
C8_3 C9_3 C10_3 C26_3 -69.1(11) . . . . ?
C8_3 C9_3 C10_3 C27_3 50.1(11) . . . . ?
C9_3 N2_3 C6_3 C5_3 -176.8(7) . . . . ?
C9_3 N2_3 C6_3 C7_3 -0.1(8) . . . . ?
C9_3 C10_3 C11_3 N3_3 31.8(12) . . . . ?
C9_3 C10_3 C11_3 C12_3 -160.0(8) . . . . ?
C10_3 C11_3 C12_3 C13_3 -168.7(8) . . . . ?
C11_3 N3_3 C14_3 C13_3 2.7(7) . . . . ?
C11_3 N3_3 C14_3 C15_3 -174.3(6) . . . . ?
C11_3 C12_3 C13_3 C14_3 0.9(9) . . . . ?
C12_3 C13_3 C14_3 N3_3 -2.2(8) . . . . ?
C12_3 C13_3 C14_3 C15_3 174.5(7) . . . . ?
C13_3 C14_3 C15_3 C16_3 176.2(7) . . . . ?
C13_3 C14_3 C15_3 C28_3 -7.3(10) . . . . ?
C14_3 N3_3 C11_3 C10_3 167.7(7) . . . . ?
C14_3 N3_3 C11_3 C12_3 -2.2(8) . . . . ?
C14_3 C15_3 C16_3 N4_3 -4.2(11) . . . . ?
C14_3 C15_3 C16_3 C17_3 167.3(7) . . . . ?
C14_3 C15_3 C28_3 C29_3 -63.7(9) . . . . ?
C14_3 C15_3 C28_3 C33_3 116.7(8) . . . . ?
C15_3 C16_3 C17_3 C18_3 -173.7(7) . . . . ?
C15_3 C28_3 C29_3 F6_3 -3.6(11) . . . . ?
C15_3 C28_3 C29_3 C30_3 177.7(8) . . . . ?
C15_3 C28_3 C33_3 F10_3 0.0(11) . . . . ?
C15_3 C28_3 C33_3 C32_3 -175.7(7) . . . . ?
C16_3 N4_3 C19_3 C18_3 1.4(8) . . . . ?
C16_3 C15_3 C28_3 C29_3 113.1(8) . . . . ?
C16_3 C15_3 C28_3 C33_3 -66.5(9) . . . . ?
C16_3 C17_3 C18_3 C19_3 1.9(8) . . . . ?
C16_3 C17_3 C18_3 C42_3 -179.1(8) . . . . ?
C17_3 C18_3 C19_3 N4_3 -2.1(8) . . . . ?
C19_3 N4_3 C16_3 C15_3 173.0(6) . . . . ?
C19_3 N4_3 C16_3 C17_3 -0.2(7) . . . . ?
C20_3 C5_3 C6_3 N2_3 178.6(6) . . . . ?
C20_3 C5_3 C6_3 C7_3 2.5(11) . . . . ?
C20_3 C21_3 C22_3 F2_3 -179.6(7) . . . . ?
C20_3 C21_3 C22_3 C23_3 -2.3(11) . . . . ?
C21_3 C20_3 C25_3 F5_3 -178.6(6) . . . . ?
C21_3 C20_3 C25_3 C24_3 2.4(10) . . . . ?
C21_3 C22_3 C23_3 F3_3 -177.4(7) . . . . ?
C21_3 C22_3 C23_3 C24_3 2.4(12) . . . . ?
C22_3 C23_3 C24_3 F4_3 178.2(7) . . . . ?
C22_3 C23_3 C24_3 C25_3 -0.2(12) . . . . ?
C23_3 C24_3 C25_3 F5_3 178.6(6) . . . . ?
C23_3 C24_3 C25_3 C20_3 -2.3(11) . . . . ?
C25_3 C20_3 C21_3 F1_3 179.7(6) . . . . ?
C25_3 C20_3 C21_3 C22_3 -0.1(10) . . . . ?
C26_3 C10_3 C11_3 N3_3 -85.5(9) . . . . ?
C26_3 C10_3 C11_3 C12_3 82.7(10) . . . . ?
C27_3 C10_3 C11_3 N3_3 155.1(10) . . . . ?
C27_3 C10_3 C11_3 C12_3 -36.7(13) . . . . ?
C28_3 C15_3 C16_3 N4_3 179.3(6) . . . . ?
C28_3 C15_3 C16_3 C17_3 -9.2(11) . . . . ?
C28_3 C29_3 C30_3 F7_3 179.7(7) . . . . ?
C28_3 C29_3 C30_3 C31_3 -1.7(13) . . . . ?
C29_3 C28_3 C33_3 F10_3 -179.6(7) . . . . ?
C29_3 C28_3 C33_3 C32_3 4.6(11) . . . . ?
C29_3 C30_3 C31_3 F8_3 179.8(8) . . . . ?
C29_3 C30_3 C31_3 C32_3 4.2(14) . . . . ?
C30_3 C31_3 C32_3 F9_3 176.2(8) . . . . ?
C30_3 C31_3 C32_3 C33_3 -2.3(13) . . . . ?
C31_3 C32_3 C33_3 F10_3 -178.0(7) . . . . ?
C31_3 C32_3 C33_3 C28_3 -2.3(12) . . . . ?
C33_3 C28_3 C29_3 F6_3 176.0(7) . . . . ?
C33_3 C28_3 C29_3 C30_3 -2.6(12) . . . . ?
C34_3 C2_3 C3_3 C4_3 176.8(6) . . . . ?
C35_3 C36_3 C37_3 C38_3 -177.5(8) . . . . ?
C35_3 C36_3 C41_3 C40_3 178.5(8) . . . . ?
C36_3 C37_3 C38_3 C39_3 0.0(12) . . . . ?
C37_3 C36_3 C41_3 C40_3 1.2(13) . . . . ?
C37_3 C38_3 C39_3 C40_3 -0.4(13) . . . . ?
C37_3 C38_3 C39_3 C50_3 179.0(8) . . . . ?
C38_3 C39_3 C40_3 C41_3 1.3(13) . . . . ?
C39_3 C40_3 C41_3 C36_3 -1.7(14) . . . . ?
C41_3 C36_3 C37_3 C38_3 -0.3(12) . . . . ?
C42_3 C18_3 C19_3 N4_3 178.8(7) . . . . ?
C43_3 C44_3 C45_3 C46_3 176.2(8) . . . . ?
C43_3 C44_3 C49_3 C48_3 -172.8(8) . . . . ?
C44_3 C45_3 C46_3 C47_3 -4.0(14) . . . . ?
C45_3 C44_3 C49_3 C48_3 5.1(14) . . . . ?
C45_3 C46_3 C47_3 C48_3 5.6(15) . . . . ?
C45_3 C46_3 C47_3 C51_3 -172.1(9) . . . . ?
C46_3 C47_3 C48_3 C49_3 -1.8(14) . . . . ?
C47_3 C48_3 C49_3 C44_3 -3.3(14) . . . . ?
C49_3 C44_3 C45_3 C46_3 -1.7(14) . . . . ?
C50_3 C39_3 C40_3 C41_3 -178.1(8) . . . . ?
C51_3 C47_3 C48_3 C49_3 176.0(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 728 electrons were 
found in a volume of 2472Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.667[CH2Cl2], 0.667[CH2Cl2] per Asymmetric Unit 
which account for 672 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.028 -0.374 0.559 276.7 91.8 '2 CH2Cl2'
2 -0.028 0.374 0.059 276.7 91.8 '2 CH2Cl2'
3 0.221 0.452 0.368 341.2 89.9 '2 CH2Cl2'
4 0.221 0.548 0.868 341.2 89.9 '2 CH2Cl2'
5 0.472 0.126 0.559 276.7 91.8 '2 CH2Cl2'
6 0.472 0.874 0.059 276.7 91.8 '2 CH2Cl2'
7 0.721 0.048 0.868 341.2 89.9 '2 CH2Cl2'
8 0.721 0.952 0.368 341.2 89.9 '2 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.857(18)
2 0.143(18)
####################################################################### 
# 
# 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_joer322_sq
_audit_block_doi                 10.5517/ccdc.csd.cc28cf03
_database_code_depnum_ccdc_archive 'CCDC 2096344'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-927xz 2023
loop_
_audit_author_name
_audit_author_address
'Glenn P. A. Yap'
;University of Delaware
United States of America
;
_audit_update_record             
;
2021-07-13 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2021-07-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H22 F16 N4 Pd, C7 H8, [C7 H8]'
_chemical_formula_sum            'C65 H38 F16 N4 Pd'
_chemical_formula_weight         1285.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.6184(9)
_cell_length_b                   15.4765(7)
_cell_length_c                   34.4992(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.264(2)
_cell_angle_gamma                90
_cell_volume                     11000.1(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      75.30
_cell_measurement_theta_min      3.13
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.401
_exptl_absorpt_coefficient_mu    3.617
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.4847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1603 before and 0.1125 after correction.
The Ratio of minimum to maximum transmission is 0.6428.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             5168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -3.00 1.00 0.1210
0.00 3.00 -1.00 0.1500
1.00 0.00 0.00 0.0180
-2.00 0.00 1.00 0.0210
0.00 0.00 1.00 0.0180
0.00 0.00 -1.00 0.0170

_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            155904
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.059
_diffrn_reflns_theta_min         2.454
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                18883
_reflns_number_total             21799
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.103
_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     1411
_refine_ls_number_reflns         21799
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+53.8793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1568
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F14 \\sim F15 \\sim F16 \\sim C48 \\sim C51: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(F1) = Uanis(F14)
Uanis(F2) = Uanis(F15)
Uanis(F3) = Uanis(F16)
3. Rigid body (RIGU) restrains
 F1, F2, F3, C22, C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F14, F15, F16, C48, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C19(H19),
 C23(H23), C24(H24), C26(H26), C27(H27), C46(H46), C47(H47), C49(H49), C50(H50),
  C1(H1), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C19(H19),
 C23(H23), C24(H24), C26(H26), C27(H27), C46(H46), C47(H47), C49(H49), C50(H50),
  C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
4.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C1(H1A,H1B,H1C), C1(H1A,H1B,H1C)
;
_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 0.63390(2) 0.71563(2) 0.33110(2) 0.02622(8) Uani 1 1 d . . . . .
F1 F 0.3635(3) 1.3921(4) 0.23237(19) 0.1396(17) Uani 1 1 d . U . . .
F2 F 0.3424(3) 1.3419(4) 0.1808(2) 0.159(2) Uani 1 1 d . U . . .
F3 F 0.4178(3) 1.4260(4) 0.1865(3) 0.181(3) Uani 1 1 d . U . . .
F4 F 0.54606(13) 0.6706(2) 0.18337(9) 0.0505(7) Uani 1 1 d . . . . .
F5 F 0.55352(19) 0.6686(3) 0.10549(10) 0.0724(11) Uani 1 1 d . . . . .
F6 F 0.6692(2) 0.6920(3) 0.07247(10) 0.0889(14) Uani 1 1 d . . . . .
F7 F 0.7789(2) 0.7153(3) 0.11833(12) 0.1030(18) Uani 1 1 d . . . . .
F8 F 0.77153(16) 0.7174(3) 0.19576(10) 0.0787(13) Uani 1 1 d . . . . .
F9 F 0.61201(16) 0.7437(2) 0.49413(9) 0.0583(8) Uani 1 1 d . . . . .
F10 F 0.55074(18) 0.7075(3) 0.55998(9) 0.0684(10) Uani 1 1 d . . . . .
F11 F 0.45021(17) 0.5941(3) 0.55865(9) 0.0648(10) Uani 1 1 d . . . . .
F12 F 0.40394(16) 0.5288(2) 0.48994(9) 0.0565(8) Uani 1 1 d . . . . .
F13 F 0.46236(15) 0.5673(2) 0.42453(8) 0.0488(7) Uani 1 1 d . . . . .
F14 F 0.0906(3) 1.1201(4) 0.3246(2) 0.1396(17) Uani 1 1 d . U . . .
F15 F 0.1281(3) 1.1893(4) 0.3695(2) 0.159(2) Uani 1 1 d . U . . .
F16 F 0.0714(3) 1.0798(4) 0.3792(3) 0.181(3) Uani 1 1 d . U . . .
N1 N 0.62353(16) 0.8012(2) 0.28737(10) 0.0274(7) Uani 1 1 d . . . . .
N2 N 0.69404(17) 0.6488(2) 0.29801(11) 0.0327(8) Uani 1 1 d . . . . .
N3 N 0.65790(16) 0.6378(2) 0.37637(11) 0.0304(8) Uani 1 1 d . . . . .
N4 N 0.55675(16) 0.7635(2) 0.35985(10) 0.0289(7) Uani 1 1 d . . . . .
C1 C 0.6100(2) 0.8861(3) 0.28938(13) 0.0299(9) Uani 1 1 d . . . . .
H1 H 0.605541 0.917352 0.312838 0.036 Uiso 1 1 calc R U . . .
C2 C 0.60332(19) 0.9226(3) 0.25185(13) 0.0304(9) Uani 1 1 d . . . . .
C3 C 0.6154(2) 0.8565(3) 0.22625(13) 0.0325(9) Uani 1 1 d . . . . .
H3 H 0.614405 0.860680 0.198756 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6293(2) 0.7822(3) 0.24819(12) 0.0293(9) Uani 1 1 d . . . . .
C5 C 0.6546(2) 0.7036(3) 0.23503(13) 0.0303(9) Uani 1 1 d . . . . .
C6 C 0.6839(2) 0.6410(3) 0.25745(13) 0.0334(10) Uani 1 1 d . . . . .
C7 C 0.7184(2) 0.5668(3) 0.24537(16) 0.0421(11) Uani 1 1 d . . . . .
H7 H 0.719701 0.545222 0.219627 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7492(2) 0.5322(4) 0.27729(16) 0.0473(13) Uani 1 1 d . . . . .
H8 H 0.776072 0.482328 0.277973 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7336(2) 0.5849(3) 0.30965(15) 0.0371(11) Uani 1 1 d . . . . .
C10 C 0.7619(2) 0.5793(4) 0.35024(16) 0.0439(12) Uani 1 1 d . . . . .
C11 C 0.7108(2) 0.5869(3) 0.38020(14) 0.0359(10) Uani 1 1 d . . . . .
C12 C 0.7144(2) 0.5474(4) 0.41732(16) 0.0479(13) Uani 1 1 d . . . . .
H12 H 0.747316 0.509208 0.426938 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6618(2) 0.5746(3) 0.43656(15) 0.0422(12) Uani 1 1 d . . . . .
H13 H 0.650671 0.558174 0.461974 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6266(2) 0.6324(3) 0.41142(13) 0.0324(9) Uani 1 1 d . . . . .
C15 C 0.5706(2) 0.6768(3) 0.41980(13) 0.0323(9) Uani 1 1 d . . . . .
C16 C 0.5379(2) 0.7371(3) 0.39626(12) 0.0286(9) Uani 1 1 d . . . . .
C17 C 0.4784(2) 0.7768(3) 0.40426(13) 0.0339(10) Uani 1 1 d . . . . .
H17 H 0.455323 0.770821 0.427400 0.041 Uiso 1 1 calc R U . . .
C18 C 0.45984(19) 0.8259(3) 0.37241(12) 0.0274(8) Uani 1 1 d . . . . .
C19 C 0.50997(19) 0.8157(3) 0.34544(12) 0.0269(8) Uani 1 1 d . . . . .
H19 H 0.510132 0.842271 0.320634 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5830(2) 1.0086(3) 0.24292(14) 0.0344(10) Uani 1 1 d . . . . .
C21 C 0.5602(2) 1.0778(3) 0.23538(15) 0.0384(11) Uani 1 1 d . . . . .
C22 C 0.5225(2) 1.1539(3) 0.22643(16) 0.0414(11) Uani 1 1 d . U . . .
C23 C 0.4940(2) 1.1650(3) 0.18955(17) 0.0457(12) Uani 1 1 d . U . . .
H23 H 0.503879 1.125890 0.169388 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4514(3) 1.2328(4) 0.1820(2) 0.0557(14) Uani 1 1 d . U . . .
H24 H 0.431719 1.239733 0.156802 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4376(3) 1.2904(4) 0.2113(2) 0.0560(14) Uani 1 1 d . U . . .
C26 C 0.4668(3) 1.2816(4) 0.2479(2) 0.0543(13) Uani 1 1 d . U . . .
H26 H 0.457846 1.321910 0.267743 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5094(3) 1.2133(3) 0.25548(17) 0.0449(11) Uani 1 1 d . U . . .
H27 H 0.529576 1.207169 0.280557 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3925(3) 1.3628(5) 0.2033(3) 0.0774(19) Uani 1 1 d . U . . .
C29 C 0.6580(2) 0.6949(3) 0.19160(14) 0.0358(10) Uani 1 1 d . . . . .
C30 C 0.6039(2) 0.6819(3) 0.16757(15) 0.0408(11) Uani 1 1 d . . . . .
C31 C 0.6069(3) 0.6812(4) 0.12794(16) 0.0526(14) Uani 1 1 d . . . . .
C32 C 0.6660(4) 0.6931(4) 0.11138(16) 0.0597(16) Uani 1 1 d . . . . .
C33 C 0.7205(3) 0.7046(4) 0.13406(17) 0.0636(18) Uani 1 1 d . . . . .
C34 C 0.7170(3) 0.7048(4) 0.17413(17) 0.0534(15) Uani 1 1 d . . . . .
C35 C 0.8095(3) 0.6567(5) 0.35642(18) 0.0609(17) Uani 1 1 d . . . . .
H35A H 0.829264 0.654215 0.382707 0.091 Uiso 1 1 calc R U . . .
H35B H 0.785695 0.711087 0.352974 0.091 Uiso 1 1 calc R U . . .
H35C H 0.843608 0.653361 0.337457 0.091 Uiso 1 1 calc R U . . .
C36 C 0.7996(3) 0.4954(5) 0.3559(2) 0.069(2) Uani 1 1 d . . . . .
H36A H 0.820578 0.494539 0.381868 0.103 Uiso 1 1 calc R U . . .
H36B H 0.832805 0.491427 0.336369 0.103 Uiso 1 1 calc R U . . .
H36C H 0.769852 0.446283 0.353002 0.103 Uiso 1 1 calc R U . . .
C37 C 0.5393(2) 0.6566(3) 0.45719(13) 0.0344(10) Uani 1 1 d . . . . .
C38 C 0.5607(2) 0.6905(3) 0.49229(15) 0.0413(11) Uani 1 1 d . . . . .
C39 C 0.5297(3) 0.6721(4) 0.52646(14) 0.0460(13) Uani 1 1 d . . . . .
C40 C 0.4778(3) 0.6158(4) 0.52558(14) 0.0456(13) Uani 1 1 d . . . . .
C41 C 0.4549(2) 0.5829(3) 0.49122(15) 0.0424(11) Uani 1 1 d . . . . .
C42 C 0.4861(2) 0.6022(3) 0.45740(13) 0.0358(10) Uani 1 1 d . . . . .
C43 C 0.4022(2) 0.8758(3) 0.36778(13) 0.0304(9) Uani 1 1 d . . . . .
C44 C 0.3518(2) 0.9152(3) 0.36615(14) 0.0324(9) Uani 1 1 d . . . . .
C45 C 0.2917(2) 0.9618(3) 0.36421(14) 0.0344(10) Uani 1 1 d . . . . .
C46 C 0.2697(2) 1.0003(3) 0.32992(15) 0.0383(11) Uani 1 1 d . . . . .
H46 H 0.293699 0.993666 0.307179 0.046 Uiso 1 1 calc R U . . .
C47 C 0.2128(2) 1.0487(3) 0.32840(18) 0.0463(13) Uani 1 1 d . . . . .
H47 H 0.198633 1.075992 0.304908 0.056 Uiso 1 1 calc R U . . .
C48 C 0.1768(2) 1.0568(4) 0.36137(19) 0.0519(14) Uani 1 1 d . U . . .
C49 C 0.1971(3) 1.0170(4) 0.39517(18) 0.0558(15) Uani 1 1 d . . . . .
H49 H 0.171798 1.022025 0.417483 0.067 Uiso 1 1 calc R U . . .
C50 C 0.2544(2) 0.9693(4) 0.39717(16) 0.0477(13) Uani 1 1 d . . . . .
H50 H 0.268182 0.941961 0.420741 0.057 Uiso 1 1 calc R U . . .
C51 C 0.1175(4) 1.1107(5) 0.3603(3) 0.082(2) Uani 1 1 d . U . . .
Pd1_1 Pd 0.36517(2) 1.06506(2) 0.24794(2) 0.02998(9) Uani 1 1 d . . . . .
F1_1 F 0.6344(2) 0.3836(3) 0.37228(14) 0.0914(14) Uani 1 1 d . . . . .
F2_1 F 0.5502(3) 0.3152(3) 0.36199(16) 0.1049(16) Uani 1 1 d . . . . .
F3_1 F 0.6178(3) 0.3102(3) 0.31975(12) 0.122(2) Uani 1 1 d . . . . .
F4_1 F 0.53993(13) 0.9651(2) 0.14624(9) 0.0489(7) Uani 1 1 d . . . . .
F5_1 F 0.58724(15) 0.8790(2) 0.08589(10) 0.0614(9) Uani 1 1 d . . . . .
F6_1 F 0.5061(2) 0.7887(3) 0.03742(10) 0.0734(11) Uani 1 1 d . . . . .
F7_1 F 0.3766(2) 0.7868(3) 0.04923(11) 0.0794(12) Uani 1 1 d . . . . .
F8_1 F 0.32903(14) 0.8700(2) 0.11037(10) 0.0598(9) Uani 1 1 d . . . . .
F9_1 F 0.30474(17) 1.1591(2) 0.39552(11) 0.0632(9) Uani 1 1 d . . . . .
F10_1 F 0.27534(19) 1.2718(3) 0.45128(12) 0.0810(12) Uani 1 1 d . . . . .
F11_1 F 0.3033(2) 1.4425(3) 0.44309(13) 0.0922(15) Uani 1 1 d . . . . .
F12_1 F 0.3622(2) 1.4986(2) 0.37872(13) 0.0780(12) Uani 1 1 d . . . . .
F13_1 F 0.39106(17) 1.3864(2) 0.32258(11) 0.0621(9) Uani 1 1 d . . . . .
F14_1 F 0.8618(3) 0.8975(7) 0.4699(3) 0.225(5) Uani 1 1 d . . . . .
F15_1 F 0.8062(3) 0.7853(5) 0.47937(19) 0.151(3) Uani 1 1 d . . . . .
F16_1 F 0.8010(4) 0.8888(5) 0.51595(16) 0.168(3) Uani 1 1 d . . . . .
N1_1 N 0.40695(16) 0.9499(2) 0.23678(11) 0.0296(8) Uani 1 1 d . . . . .
N2_1 N 0.32991(17) 1.0639(2) 0.19294(12) 0.0351(9) Uani 1 1 d . . . . .
N3_1 N 0.30968(17) 1.1690(2) 0.25920(12) 0.0358(9) Uani 1 1 d . . . . .
N4_1 N 0.41555(16) 1.0814(2) 0.29931(11) 0.0317(8) Uani 1 1 d . . . . .
C1_1 C 0.41845(19) 0.8860(3) 0.26213(13) 0.0285(9) Uani 1 1 d . . . . .
H1_1 H 0.410057 0.889010 0.288977 0.034 Uiso 1 1 calc R U . . .
C2_1 C 0.44489(19) 0.8130(3) 0.24355(13) 0.0297(9) Uani 1 1 d . . . . .
C3_1 C 0.44936(19) 0.8359(3) 0.20484(13) 0.0297(9) Uani 1 1 d . . . . .
H3_1 H 0.466285 0.801417 0.184840 0.036 Uiso 1 1 calc R U . . .
C4_1 C 0.42419(19) 0.9196(3) 0.20090(13) 0.0293(9) Uani 1 1 d . . . . .
C5_1 C 0.4073(2) 0.9621(3) 0.16558(14) 0.0341(10) Uani 1 1 d . . . . .
C6_1 C 0.3639(2) 1.0295(3) 0.16178(15) 0.0384(11) Uani 1 1 d . . . . .
C7_1 C 0.3374(3) 1.0661(4) 0.12659(16) 0.0479(13) Uani 1 1 d . . . . .
H7_1 H 0.351905 1.056274 0.101155 0.057 Uiso 1 1 calc R U . . .
C8_1 C 0.2871(3) 1.1180(4) 0.13669(16) 0.0519(14) Uani 1 1 d . . . . .
H8_1 H 0.259773 1.150701 0.119396 0.062 Uiso 1 1 calc R U . . .
C9_1 C 0.2831(2) 1.1143(3) 0.17757(15) 0.0405(11) Uani 1 1 d . . . . .
C10_1 C 0.2309(2) 1.1512(3) 0.20222(16) 0.0422(11) Uani 1 1 d . . . . .
C11_1 C 0.2572(2) 1.1951(3) 0.23808(16) 0.0391(11) Uani 1 1 d . . . . .
C12_1 C 0.2258(3) 1.2627(4) 0.25760(19) 0.0539(15) Uani 1 1 d . . . . .
H12_1 H 0.187946 1.292634 0.248496 0.065 Uiso 1 1 calc R U . . .
C13_1 C 0.2590(3) 1.2770(4) 0.29141(19) 0.0518(14) Uani 1 1 d . . . . .
H13_1 H 0.248716 1.318470 0.310501 0.062 Uiso 1 1 calc R U . . .
C14_1 C 0.3123(2) 1.2186(3) 0.29329(16) 0.0384(11) Uani 1 1 d . . . . .
C15_1 C 0.3565(2) 1.2082(3) 0.32404(16) 0.0375(11) Uani 1 1 d . . . . .
C16_1 C 0.4062(2) 1.1460(3) 0.32696(15) 0.0344(10) Uani 1 1 d . . . . .
C17_1 C 0.4559(2) 1.1417(3) 0.35612(15) 0.0381(10) Uani 1 1 d . . . . .
H17_1 H 0.460402 1.177266 0.378494 0.046 Uiso 1 1 calc R U . . .
C18_1 C 0.4971(2) 1.0752(3) 0.34583(14) 0.0340(10) Uani 1 1 d . . . . .
C19_1 C 0.4703(2) 1.0412(3) 0.31074(14) 0.0319(9) Uani 1 1 d . . . . .
H19_1 H 0.489035 0.995021 0.296888 0.038 Uiso 1 1 calc R U . . .
C20_1 C 0.46335(19) 0.7323(3) 0.26076(13) 0.0293(9) Uani 1 1 d . . . . .
C21_1 C 0.4801(2) 0.6650(3) 0.27454(13) 0.0315(9) Uani 1 1 d . . . . .
C22_1 C 0.5060(2) 0.5871(3) 0.29131(13) 0.0285(9) Uani 1 1 d . . . . .
C23_1 C 0.5420(2) 0.5306(3) 0.26914(14) 0.0364(10) Uani 1 1 d . . . . .
H23_1 H 0.546839 0.541928 0.242341 0.044 Uiso 1 1 calc R U . . .
C24_1 C 0.5707(2) 0.4583(3) 0.28582(14) 0.0395(11) Uani 1 1 d . . . . .
H24_1 H 0.595397 0.420301 0.270591 0.047 Uiso 1 1 calc R U . . .
C25_1 C 0.5633(2) 0.4413(3) 0.32490(14) 0.0388(11) Uani 1 1 d . . . . .
C26_1 C 0.5263(2) 0.4963(3) 0.34688(14) 0.0393(11) Uani 1 1 d . . . . .
H26_1 H 0.520918 0.484121 0.373549 0.047 Uiso 1 1 calc R U . . .
C27_1 C 0.4975(2) 0.5682(3) 0.33040(13) 0.0329(9) Uani 1 1 d . . . . .
H27_1 H 0.471709 0.605004 0.345565 0.039 Uiso 1 1 calc R U . . .
C28_1 C 0.5945(3) 0.3646(4) 0.34357(17) 0.0549(15) Uani 1 1 d . . . . .
C29_1 C 0.4327(2) 0.9211(3) 0.12989(13) 0.0340(10) Uani 1 1 d . . . . .
C30_1 C 0.4980(2) 0.9215(3) 0.12266(14) 0.0388(11) Uani 1 1 d . . . . .
C31_1 C 0.5231(2) 0.8776(4) 0.09171(16) 0.0458(12) Uani 1 1 d . . . . .
C32_1 C 0.4821(3) 0.8321(4) 0.06713(16) 0.0509(13) Uani 1 1 d . . . . .
C33_1 C 0.4169(3) 0.8307(4) 0.07311(16) 0.0511(13) Uani 1 1 d . . . . .
C34_1 C 0.3931(2) 0.8757(4) 0.10417(15) 0.0425(11) Uani 1 1 d . . . . .
C35_1 C 0.1877(2) 1.0745(4) 0.21486(18) 0.0486(13) Uani 1 1 d . . . . .
H35A_1 H 0.153290 1.096279 0.231078 0.073 Uiso 1 1 calc R U . . .
H35B_1 H 0.214388 1.032745 0.229662 0.073 Uiso 1 1 calc R U . . .
H35C_1 H 0.168163 1.046341 0.191793 0.073 Uiso 1 1 calc R U . . .
C36_1 C 0.1880(3) 1.2141(4) 0.17750(18) 0.0548(15) Uani 1 1 d . . . . .
H36A_1 H 0.151969 1.234339 0.192787 0.082 Uiso 1 1 calc R U . . .
H36B_1 H 0.170818 1.184105 0.154280 0.082 Uiso 1 1 calc R U . . .
H36C_1 H 0.214190 1.263587 0.169782 0.082 Uiso 1 1 calc R U . . .
C37_1 C 0.3483(2) 1.2688(3) 0.35742(17) 0.0444(12) Uani 1 1 d . . . . .
C38_1 C 0.3197(2) 1.2421(4) 0.39101(18) 0.0495(13) Uani 1 1 d . . . . .
C39_1 C 0.3044(3) 1.2997(5) 0.41977(19) 0.0591(16) Uani 1 1 d . . . . .
C40_1 C 0.3184(3) 1.3853(5) 0.4154(2) 0.0640(19) Uani 1 1 d . . . . .
C41_1 C 0.3484(3) 1.4142(4) 0.3828(2) 0.0587(16) Uani 1 1 d . . . . .
C42_1 C 0.3627(3) 1.3556(4) 0.35434(19) 0.0518(14) Uani 1 1 d . . . . .
C43_1 C 0.5545(2) 1.0452(3) 0.36623(14) 0.0371(10) Uani 1 1 d . . . . .
C44_1 C 0.6014(2) 1.0192(3) 0.38418(14) 0.0388(11) Uani 1 1 d . . . . .
C45_1 C 0.6538(2) 0.9834(3) 0.40759(14) 0.0379(11) Uani 1 1 d . . . . .
C46_1 C 0.6665(3) 0.8954(4) 0.40683(16) 0.0456(12) Uani 1 1 d . . . . .
H46_1 H 0.641362 0.859466 0.389745 0.055 Uiso 1 1 calc R U . . .
C47_1 C 0.7151(3) 0.8586(4) 0.43040(17) 0.0539(14) Uani 1 1 d . . . . .
H47_1 H 0.723026 0.798194 0.429395 0.065 Uiso 1 1 calc R U . . .
C48_1 C 0.7514(3) 0.9098(5) 0.45498(17) 0.0584(16) Uani 1 1 d . . . . .
C49_1 C 0.7407(3) 0.9970(5) 0.45642(17) 0.0632(17) Uani 1 1 d . . . . .
H49_1 H 0.766196 1.031794 0.473820 0.076 Uiso 1 1 calc R U . . .
C50_1 C 0.6925(3) 1.0352(4) 0.43252(16) 0.0523(14) Uani 1 1 d . . . . .
H50_1 H 0.686017 1.095903 0.433147 0.063 Uiso 1 1 calc R U . . .
C51_1 C 0.8054(4) 0.8719(7) 0.4808(3) 0.093(3) Uani 1 1 d . . . . .
C1_2 C 0.8091(4) 0.8150(5) 0.2736(2) 0.0720(19) Uani 1 1 d . . . . .
H1A_2 H 0.770737 0.782922 0.281348 0.108 Uiso 1 1 calc R U . . .
H1B_2 H 0.842248 0.774243 0.265345 0.108 Uiso 1 1 calc R U . . .
H1C_2 H 0.797090 0.853904 0.252134 0.108 Uiso 1 1 calc R U . . .
C2_2 C 0.8351(3) 0.8655(4) 0.30661(16) 0.0501(13) Uani 1 1 d . . . . .
C3_2 C 0.8998(3) 0.8742(4) 0.31444(17) 0.0538(14) Uani 1 1 d . . . . .
H3_2 H 0.929426 0.845809 0.298330 0.065 Uiso 1 1 calc R U . . .
C4_2 C 0.9240(4) 0.9241(5) 0.3457(2) 0.076(2) Uani 1 1 d . . . . .
H4_2 H 0.969581 0.930002 0.350161 0.091 Uiso 1 1 calc R U . . .
C5_2 C 0.8827(4) 0.9640(5) 0.3696(2) 0.0730(19) Uani 1 1 d . . . . .
H5_2 H 0.898614 0.997005 0.391126 0.088 Uiso 1 1 calc R U . . .
C6_2 C 0.8169(3) 0.9553(4) 0.3617(2) 0.0621(16) Uani 1 1 d . . . . .
H6_2 H 0.787711 0.983432 0.378141 0.075 Uiso 1 1 calc R U . . .
C7_2 C 0.7920(3) 0.9080(4) 0.33130(19) 0.0594(16) Uani 1 1 d . . . . .
H7_2 H 0.746425 0.903668 0.326721 0.071 Uiso 1 1 calc R U . . .
C1_3 C 0.2399(7) 0.6318(10) 0.4897(5) 0.183(6) Uani 1 1 d . . . . .
H1A_3 H 0.241901 0.587083 0.509807 0.274 Uiso 1 1 calc R U . . .
H1B_3 H 0.245159 0.605138 0.464251 0.274 Uiso 1 1 calc R U . . .
H1C_3 H 0.197860 0.661247 0.489974 0.274 Uiso 1 1 calc R U . . .
C2_3 C 0.2936(5) 0.6965(6) 0.4975(3) 0.087(2) Uani 1 1 d . . . . .
C3_3 C 0.3250(4) 0.7019(5) 0.5326(3) 0.080(2) Uani 1 1 d . . . . .
H3_3 H 0.313435 0.663163 0.552515 0.096 Uiso 1 1 calc R U . . .
C4_3 C 0.3725(4) 0.7609(5) 0.5401(3) 0.085(2) Uani 1 1 d . . . . .
H4_3 H 0.394067 0.762677 0.564955 0.102 Uiso 1 1 calc R U . . .
C5_3 C 0.3897(4) 0.8193(5) 0.5112(3) 0.082(2) Uani 1 1 d . . . . .
H5_3 H 0.422549 0.861186 0.516410 0.098 Uiso 1 1 calc R U . . .
C6_3 C 0.3583(4) 0.8154(6) 0.4752(3) 0.083(2) Uani 1 1 d . . . . .
H6_3 H 0.369591 0.855349 0.455697 0.099 Uiso 1 1 calc R U . . .
C7_3 C 0.3110(5) 0.7545(7) 0.4671(3) 0.102(3) Uani 1 1 d . . . . .
H7_3 H 0.290351 0.750920 0.442040 0.123 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 2.012(4) . ?
Pd1 N2 2.006(4) . ?
Pd1 N3 2.018(4) . ?
Pd1 N4 2.046(4) . ?
F1 C28 1.271(10) . ?
F2 C28 1.307(9) . ?
F3 C28 1.260(8) . ?
F4 C30 1.343(6) . ?
F5 C31 1.335(7) . ?
F6 C32 1.347(6) . ?
F7 C33 1.350(7) . ?
F8 C34 1.339(7) . ?
F9 C38 1.340(6) . ?
F10 C39 1.336(6) . ?
F11 C40 1.338(6) . ?
F12 C41 1.342(6) . ?
F13 C42 1.331(5) . ?
F14 C51 1.338(10) . ?
F15 C51 1.274(9) . ?
F16 C51 1.268(9) . ?
N1 C1 1.347(6) . ?
N1 C4 1.393(5) . ?
N2 C6 1.412(6) . ?
N2 C9 1.333(6) . ?
N3 C11 1.349(5) . ?
N3 C14 1.395(5) . ?
N4 C16 1.391(5) . ?
N4 C19 1.338(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.414(6) . ?
C2 C3 1.381(6) . ?
C2 C20 1.425(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(6) . ?
C4 C5 1.406(6) . ?
C5 C6 1.366(6) . ?
C5 C29 1.509(6) . ?
C6 C7 1.423(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.359(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.429(7) . ?
C9 C10 1.498(7) . ?
C10 C11 1.509(6) . ?
C10 C35 1.558(8) . ?
C10 C36 1.522(7) . ?
C11 C12 1.418(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.424(6) . ?
C14 C15 1.383(6) . ?
C15 C16 1.394(6) . ?
C15 C37 1.498(6) . ?
C16 C17 1.409(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C18 C19 1.427(5) . ?
C18 C43 1.422(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.195(7) . ?
C21 C22 1.437(7) . ?
C22 C23 1.391(8) . ?
C22 C27 1.395(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(9) . ?
C25 C26 1.383(9) . ?
C25 C28 1.475(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(7) . ?
C27 H27 0.9500 . ?
C29 C30 1.378(7) . ?
C29 C34 1.387(7) . ?
C30 C31 1.371(7) . ?
C31 C32 1.379(9) . ?
C32 C33 1.356(10) . ?
C33 C34 1.387(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.377(7) . ?
C37 C42 1.382(7) . ?
C38 C39 1.392(7) . ?
C39 C40 1.379(8) . ?
C40 C41 1.358(8) . ?
C41 C42 1.388(6) . ?
C43 C44 1.203(6) . ?
C44 C45 1.434(6) . ?
C45 C46 1.385(7) . ?
C45 C50 1.402(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(8) . ?
C48 C49 1.369(9) . ?
C48 C51 1.479(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(7) . ?
C50 H50 0.9500 . ?
Pd1_1 N1_1 2.023(4) . ?
Pd1_1 N2_1 2.005(4) . ?
Pd1_1 N3_1 2.021(4) . ?
Pd1_1 N4_1 2.034(4) . ?
F1_1 C28_1 1.296(7) . ?
F2_1 C28_1 1.367(8) . ?
F3_1 C28_1 1.283(7) . ?
F4_1 C30_1 1.344(5) . ?
F5_1 C31_1 1.345(6) . ?
F6_1 C32_1 1.336(6) . ?
F7_1 C33_1 1.332(6) . ?
F8_1 C34_1 1.350(6) . ?
F9_1 C38_1 1.331(7) . ?
F10_1 C39_1 1.333(8) . ?
F11_1 C40_1 1.347(7) . ?
F12_1 C41_1 1.347(7) . ?
F13_1 C42_1 1.349(7) . ?
F14_1 C51_1 1.300(11) . ?
F15_1 C51_1 1.340(12) . ?
F16_1 C51_1 1.246(11) . ?
N1_1 C1_1 1.335(5) . ?
N1_1 C4_1 1.383(6) . ?
N2_1 C6_1 1.411(6) . ?
N2_1 C9_1 1.336(6) . ?
N3_1 C11_1 1.343(6) . ?
N3_1 C14_1 1.403(6) . ?
N4_1 C16_1 1.401(6) . ?
N4_1 C19_1 1.335(5) . ?
C1_1 H1_1 0.9500 . ?
C1_1 C2_1 1.418(6) . ?
C2_1 C3_1 1.388(6) . ?
C2_1 C20_1 1.428(6) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.400(6) . ?
C4_1 C5_1 1.416(6) . ?
C5_1 C6_1 1.376(6) . ?
C5_1 C29_1 1.498(7) . ?
C6_1 C7_1 1.429(7) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.369(8) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.417(8) . ?
C9_1 C10_1 1.510(7) . ?
C10_1 C11_1 1.495(8) . ?
C10_1 C35_1 1.556(7) . ?
C10_1 C36_1 1.548(7) . ?
C11_1 C12_1 1.414(7) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.348(8) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.423(7) . ?
C14_1 C15_1 1.380(7) . ?
C15_1 C16_1 1.406(6) . ?
C15_1 C37_1 1.500(7) . ?
C16_1 C17_1 1.409(7) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.389(6) . ?
C18_1 C19_1 1.413(7) . ?
C18_1 C43_1 1.430(6) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.190(6) . ?
C21_1 C22_1 1.432(6) . ?
C22_1 C23_1 1.395(6) . ?
C22_1 C27_1 1.398(6) . ?
C23_1 H23_1 0.9500 . ?
C23_1 C24_1 1.380(6) . ?
C24_1 H24_1 0.9500 . ?
C24_1 C25_1 1.388(7) . ?
C25_1 C26_1 1.388(7) . ?
C25_1 C28_1 1.485(7) . ?
C26_1 H26_1 0.9500 . ?
C26_1 C27_1 1.374(6) . ?
C27_1 H27_1 0.9500 . ?
C29_1 C30_1 1.379(6) . ?
C29_1 C34_1 1.376(7) . ?
C30_1 C31_1 1.383(7) . ?
C31_1 C32_1 1.368(8) . ?
C32_1 C33_1 1.369(8) . ?
C33_1 C34_1 1.384(8) . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 C38_1 1.384(8) . ?
C37_1 C42_1 1.381(8) . ?
C38_1 C39_1 1.379(8) . ?
C39_1 C40_1 1.366(10) . ?
C40_1 C41_1 1.379(10) . ?
C41_1 C42_1 1.378(8) . ?
C43_1 C44_1 1.197(7) . ?
C44_1 C45_1 1.434(7) . ?
C45_1 C46_1 1.387(7) . ?
C45_1 C50_1 1.402(7) . ?
C46_1 H46_1 0.9500 . ?
C46_1 C47_1 1.387(7) . ?
C47_1 H47_1 0.9500 . ?
C47_1 C48_1 1.362(9) . ?
C48_1 C49_1 1.368(10) . ?
C48_1 C51_1 1.517(9) . ?
C49_1 H49_1 0.9500 . ?
C49_1 C50_1 1.397(9) . ?
C50_1 H50_1 0.9500 . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C1_2 C2_2 1.464(9) . ?
C2_2 C3_2 1.358(8) . ?
C2_2 C7_2 1.416(8) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.402(9) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.357(10) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.379(10) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.361(9) . ?
C7_2 H7_2 0.9500 . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C1_3 C2_3 1.507(15) . ?
C2_3 C3_3 1.353(12) . ?
C2_3 C7_3 1.436(13) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.358(12) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.401(11) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.378(12) . ?
C6_3 H6_3 0.9500 . ?
C6_3 C7_3 1.379(13) . ?
C7_3 H7_3 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N3 171.23(14) . . ?
N1 Pd1 N4 93.65(14) . . ?
N2 Pd1 N1 87.85(14) . . ?
N2 Pd1 N3 89.68(15) . . ?
N2 Pd1 N4 166.51(15) . . ?
N3 Pd1 N4 90.72(14) . . ?
C1 N1 Pd1 128.3(3) . . ?
C1 N1 C4 106.4(4) . . ?
C4 N1 Pd1 125.3(3) . . ?
C6 N2 Pd1 122.5(3) . . ?
C9 N2 Pd1 126.5(3) . . ?
C9 N2 C6 107.5(4) . . ?
C11 N3 Pd1 126.7(3) . . ?
C11 N3 C14 106.2(4) . . ?
C14 N3 Pd1 126.8(3) . . ?
C16 N4 Pd1 125.6(3) . . ?
C19 N4 Pd1 126.9(3) . . ?
C19 N4 C16 106.8(3) . . ?
N1 C1 H1 124.6 . . ?
N1 C1 C2 110.8(4) . . ?
C2 C1 H1 124.6 . . ?
C1 C2 C20 126.0(4) . . ?
C3 C2 C1 106.0(4) . . ?
C3 C2 C20 127.8(4) . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.5(4) . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C3 109.1(4) . . ?
N1 C4 C5 122.9(4) . . ?
C3 C4 C5 127.3(4) . . ?
C4 C5 C29 115.5(4) . . ?
C6 C5 C4 126.3(4) . . ?
C6 C5 C29 117.5(4) . . ?
N2 C6 C7 107.6(4) . . ?
C5 C6 N2 123.1(4) . . ?
C5 C6 C7 128.5(4) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.7(5) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.2(4) . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 110.0(5) . . ?
N2 C9 C10 122.4(4) . . ?
C8 C9 C10 127.3(4) . . ?
C9 C10 C11 112.3(4) . . ?
C9 C10 C35 107.7(4) . . ?
C9 C10 C36 110.3(5) . . ?
C11 C10 C35 107.4(5) . . ?
C11 C10 C36 110.2(4) . . ?
C36 C10 C35 108.7(5) . . ?
N3 C11 C10 124.2(4) . . ?
N3 C11 C12 110.7(4) . . ?
C12 C11 C10 124.9(4) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 C11 107.1(4) . . ?
C13 C12 H12 126.5 . . ?
C12 C13 H13 126.5 . . ?
C12 C13 C14 107.1(4) . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C13 108.9(4) . . ?
C15 C14 N3 124.7(4) . . ?
C15 C14 C13 126.4(4) . . ?
C14 C15 C16 126.8(4) . . ?
C14 C15 C37 117.9(4) . . ?
C16 C15 C37 115.2(4) . . ?
N4 C16 C15 125.2(4) . . ?
N4 C16 C17 109.0(4) . . ?
C15 C16 C17 125.7(4) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 H17 126.2 . . ?
C17 C18 C19 105.9(4) . . ?
C17 C18 C43 126.5(4) . . ?
C43 C18 C19 127.7(4) . . ?
N4 C19 C18 110.8(4) . . ?
N4 C19 H19 124.6 . . ?
C18 C19 H19 124.6 . . ?
C21 C20 C2 173.9(5) . . ?
C20 C21 C22 170.5(5) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 C27 119.3(5) . . ?
C27 C22 C21 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(6) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C28 119.8(7) . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 C28 119.7(7) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(6) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(6) . . ?
C26 C27 H27 119.8 . . ?
F1 C28 F2 99.9(6) . . ?
F1 C28 C25 115.8(7) . . ?
F2 C28 C25 113.6(7) . . ?
F3 C28 F1 107.5(8) . . ?
F3 C28 F2 104.6(8) . . ?
F3 C28 C25 113.9(5) . . ?
C30 C29 C5 122.8(4) . . ?
C30 C29 C34 117.2(5) . . ?
C34 C29 C5 119.9(4) . . ?
F4 C30 C29 119.1(4) . . ?
F4 C30 C31 118.6(5) . . ?
C31 C30 C29 122.3(5) . . ?
F5 C31 C30 120.8(5) . . ?
F5 C31 C32 120.1(5) . . ?
C30 C31 C32 119.1(5) . . ?
F6 C32 C31 119.4(6) . . ?
F6 C32 C33 120.3(6) . . ?
C33 C32 C31 120.3(5) . . ?
F7 C33 C32 121.1(5) . . ?
F7 C33 C34 118.8(6) . . ?
C32 C33 C34 120.1(5) . . ?
F8 C34 C29 120.3(5) . . ?
F8 C34 C33 118.7(5) . . ?
C29 C34 C33 120.9(6) . . ?
C10 C35 H35A 109.5 . . ?
C10 C35 H35B 109.5 . . ?
C10 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C36 H36A 109.5 . . ?
C10 C36 H36B 109.5 . . ?
C10 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C15 122.9(4) . . ?
C38 C37 C42 117.0(4) . . ?
C42 C37 C15 120.0(4) . . ?
F9 C38 C37 120.1(5) . . ?
F9 C38 C39 118.3(5) . . ?
C37 C38 C39 121.6(5) . . ?
F10 C39 C38 120.3(5) . . ?
F10 C39 C40 120.2(5) . . ?
C40 C39 C38 119.5(5) . . ?
F11 C40 C39 119.7(5) . . ?
F11 C40 C41 120.3(5) . . ?
C41 C40 C39 120.0(5) . . ?
F12 C41 C40 120.5(5) . . ?
F12 C41 C42 119.7(5) . . ?
C40 C41 C42 119.7(5) . . ?
F13 C42 C37 120.5(4) . . ?
F13 C42 C41 117.5(4) . . ?
C37 C42 C41 122.0(5) . . ?
C44 C43 C18 175.3(5) . . ?
C43 C44 C45 179.8(6) . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 C50 119.1(4) . . ?
C50 C45 C44 120.3(4) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C51 119.9(6) . . ?
C49 C48 C47 120.1(5) . . ?
C49 C48 C51 120.0(6) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(5) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 120.2 . . ?
C49 C50 C45 119.6(5) . . ?
C49 C50 H50 120.2 . . ?
F14 C51 C48 113.4(7) . . ?
F15 C51 F14 100.8(7) . . ?
F15 C51 C48 113.4(7) . . ?
F16 C51 F14 102.9(8) . . ?
F16 C51 F15 110.8(9) . . ?
F16 C51 C48 114.2(7) . . ?
N1_1 Pd1_1 N4_1 93.95(14) . . ?
N2_1 Pd1_1 N1_1 87.31(15) . . ?
N2_1 Pd1_1 N3_1 90.14(16) . . ?
N2_1 Pd1_1 N4_1 168.27(15) . . ?
N3_1 Pd1_1 N1_1 170.59(14) . . ?
N3_1 Pd1_1 N4_1 90.39(15) . . ?
C1_1 N1_1 Pd1_1 126.4(3) . . ?
C1_1 N1_1 C4_1 106.9(4) . . ?
C4_1 N1_1 Pd1_1 126.5(3) . . ?
C6_1 N2_1 Pd1_1 123.5(3) . . ?
C9_1 N2_1 Pd1_1 126.9(4) . . ?
C9_1 N2_1 C6_1 107.0(4) . . ?
C11_1 N3_1 Pd1_1 125.9(3) . . ?
C11_1 N3_1 C14_1 107.1(4) . . ?
C14_1 N3_1 Pd1_1 126.4(3) . . ?
C16_1 N4_1 Pd1_1 127.1(3) . . ?
C19_1 N4_1 Pd1_1 126.6(3) . . ?
C19_1 N4_1 C16_1 105.6(4) . . ?
N1_1 C1_1 H1_1 124.6 . . ?
N1_1 C1_1 C2_1 110.8(4) . . ?
C2_1 C1_1 H1_1 124.6 . . ?
C1_1 C2_1 C20_1 127.6(4) . . ?
C3_1 C2_1 C1_1 105.8(4) . . ?
C3_1 C2_1 C20_1 126.6(4) . . ?
C2_1 C3_1 H3_1 126.5 . . ?
C2_1 C3_1 C4_1 106.9(4) . . ?
C4_1 C3_1 H3_1 126.5 . . ?
N1_1 C4_1 C3_1 109.5(4) . . ?
N1_1 C4_1 C5_1 123.4(4) . . ?
C3_1 C4_1 C5_1 126.2(4) . . ?
C4_1 C5_1 C29_1 115.4(4) . . ?
C6_1 C5_1 C4_1 124.8(4) . . ?
C6_1 C5_1 C29_1 119.3(4) . . ?
N2_1 C6_1 C7_1 108.2(4) . . ?
C5_1 C6_1 N2_1 123.6(4) . . ?
C5_1 C6_1 C7_1 127.4(5) . . ?
C6_1 C7_1 H7_1 126.7 . . ?
C8_1 C7_1 C6_1 106.6(5) . . ?
C8_1 C7_1 H7_1 126.7 . . ?
C7_1 C8_1 H8_1 126.1 . . ?
C7_1 C8_1 C9_1 107.7(5) . . ?
C9_1 C8_1 H8_1 126.1 . . ?
N2_1 C9_1 C8_1 110.4(4) . . ?
N2_1 C9_1 C10_1 121.2(4) . . ?
C8_1 C9_1 C10_1 128.1(4) . . ?
C9_1 C10_1 C35_1 107.4(4) . . ?
C9_1 C10_1 C36_1 109.3(4) . . ?
C11_1 C10_1 C9_1 113.3(4) . . ?
C11_1 C10_1 C35_1 107.9(4) . . ?
C11_1 C10_1 C36_1 110.5(4) . . ?
C36_1 C10_1 C35_1 108.3(4) . . ?
N3_1 C11_1 C10_1 124.8(4) . . ?
N3_1 C11_1 C12_1 109.8(5) . . ?
C12_1 C11_1 C10_1 124.9(4) . . ?
C11_1 C12_1 H12_1 126.1 . . ?
C13_1 C12_1 C11_1 107.9(5) . . ?
C13_1 C12_1 H12_1 126.1 . . ?
C12_1 C13_1 H13_1 126.2 . . ?
C12_1 C13_1 C14_1 107.5(5) . . ?
C14_1 C13_1 H13_1 126.2 . . ?
N3_1 C14_1 C13_1 107.8(4) . . ?
C15_1 C14_1 N3_1 125.7(4) . . ?
C15_1 C14_1 C13_1 126.5(5) . . ?
C14_1 C15_1 C16_1 126.3(5) . . ?
C14_1 C15_1 C37_1 115.2(4) . . ?
C16_1 C15_1 C37_1 118.5(4) . . ?
N4_1 C16_1 C15_1 124.0(4) . . ?
N4_1 C16_1 C17_1 109.6(4) . . ?
C15_1 C16_1 C17_1 126.3(5) . . ?
C16_1 C17_1 H17_1 126.6 . . ?
C18_1 C17_1 C16_1 106.8(4) . . ?
C18_1 C17_1 H17_1 126.6 . . ?
C17_1 C18_1 C19_1 105.8(4) . . ?
C17_1 C18_1 C43_1 128.1(5) . . ?
C19_1 C18_1 C43_1 126.1(4) . . ?
N4_1 C19_1 C18_1 112.1(4) . . ?
N4_1 C19_1 H19_1 123.9 . . ?
C18_1 C19_1 H19_1 123.9 . . ?
C21_1 C20_1 C2_1 178.3(5) . . ?
C20_1 C21_1 C22_1 174.9(5) . . ?
C23_1 C22_1 C21_1 120.3(4) . . ?
C23_1 C22_1 C27_1 119.2(4) . . ?
C27_1 C22_1 C21_1 120.4(4) . . ?
C22_1 C23_1 H23_1 119.7 . . ?
C24_1 C23_1 C22_1 120.5(4) . . ?
C24_1 C23_1 H23_1 119.7 . . ?
C23_1 C24_1 H24_1 120.1 . . ?
C23_1 C24_1 C25_1 119.8(4) . . ?
C25_1 C24_1 H24_1 120.1 . . ?
C24_1 C25_1 C26_1 119.9(4) . . ?
C24_1 C25_1 C28_1 120.7(4) . . ?
C26_1 C25_1 C28_1 119.4(5) . . ?
C25_1 C26_1 H26_1 119.7 . . ?
C27_1 C26_1 C25_1 120.6(4) . . ?
C27_1 C26_1 H26_1 119.7 . . ?
C22_1 C27_1 H27_1 120.0 . . ?
C26_1 C27_1 C22_1 120.0(4) . . ?
C26_1 C27_1 H27_1 120.0 . . ?
F1_1 C28_1 F2_1 100.8(5) . . ?
F1_1 C28_1 C25_1 113.7(5) . . ?
F2_1 C28_1 C25_1 111.4(5) . . ?
F3_1 C28_1 F1_1 113.3(6) . . ?
F3_1 C28_1 F2_1 101.8(6) . . ?
F3_1 C28_1 C25_1 114.4(5) . . ?
C30_1 C29_1 C5_1 121.5(4) . . ?
C34_1 C29_1 C5_1 121.9(4) . . ?
C34_1 C29_1 C30_1 116.4(5) . . ?
F4_1 C30_1 C29_1 120.1(4) . . ?
F4_1 C30_1 C31_1 117.6(4) . . ?
C29_1 C30_1 C31_1 122.4(5) . . ?
F5_1 C31_1 C30_1 120.5(5) . . ?
F5_1 C31_1 C32_1 120.2(5) . . ?
C32_1 C31_1 C30_1 119.4(5) . . ?
F6_1 C32_1 C31_1 119.7(5) . . ?
F6_1 C32_1 C33_1 120.2(5) . . ?
C31_1 C32_1 C33_1 120.1(5) . . ?
F7_1 C33_1 C32_1 120.5(5) . . ?
F7_1 C33_1 C34_1 120.3(5) . . ?
C32_1 C33_1 C34_1 119.2(5) . . ?
F8_1 C34_1 C29_1 119.4(5) . . ?
F8_1 C34_1 C33_1 118.0(5) . . ?
C29_1 C34_1 C33_1 122.5(5) . . ?
C10_1 C35_1 H35A_1 109.5 . . ?
C10_1 C35_1 H35B_1 109.5 . . ?
C10_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C10_1 C36_1 H36A_1 109.5 . . ?
C10_1 C36_1 H36B_1 109.5 . . ?
C10_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C38_1 C37_1 C15_1 121.4(5) . . ?
C42_1 C37_1 C15_1 121.2(5) . . ?
C42_1 C37_1 C38_1 117.1(5) . . ?
F9_1 C38_1 C37_1 119.6(5) . . ?
F9_1 C38_1 C39_1 118.6(6) . . ?
C39_1 C38_1 C37_1 121.8(6) . . ?
F10_1 C39_1 C38_1 120.0(6) . . ?
F10_1 C39_1 C40_1 120.5(6) . . ?
C40_1 C39_1 C38_1 119.5(6) . . ?
F11_1 C40_1 C39_1 120.3(7) . . ?
F11_1 C40_1 C41_1 119.2(7) . . ?
C39_1 C40_1 C41_1 120.5(6) . . ?
F12_1 C41_1 C40_1 120.3(6) . . ?
F12_1 C41_1 C42_1 120.8(7) . . ?
C42_1 C41_1 C40_1 118.9(6) . . ?
F13_1 C42_1 C37_1 120.5(5) . . ?
F13_1 C42_1 C41_1 117.3(5) . . ?
C41_1 C42_1 C37_1 122.2(6) . . ?
C44_1 C43_1 C18_1 178.0(5) . . ?
C43_1 C44_1 C45_1 175.0(5) . . ?
C46_1 C45_1 C44_1 120.5(5) . . ?
C46_1 C45_1 C50_1 117.9(5) . . ?
C50_1 C45_1 C44_1 121.5(5) . . ?
C45_1 C46_1 H46_1 119.2 . . ?
C45_1 C46_1 C47_1 121.7(5) . . ?
C47_1 C46_1 H46_1 119.2 . . ?
C46_1 C47_1 H47_1 120.3 . . ?
C48_1 C47_1 C46_1 119.5(6) . . ?
C48_1 C47_1 H47_1 120.3 . . ?
C47_1 C48_1 C49_1 120.7(5) . . ?
C47_1 C48_1 C51_1 120.9(7) . . ?
C49_1 C48_1 C51_1 118.4(7) . . ?
C48_1 C49_1 H49_1 119.7 . . ?
C48_1 C49_1 C50_1 120.5(6) . . ?
C50_1 C49_1 H49_1 119.7 . . ?
C45_1 C50_1 H50_1 120.2 . . ?
C49_1 C50_1 C45_1 119.7(6) . . ?
C49_1 C50_1 H50_1 120.2 . . ?
F14_1 C51_1 F15_1 106.4(10) . . ?
F14_1 C51_1 C48_1 110.8(7) . . ?
F15_1 C51_1 C48_1 112.0(8) . . ?
F16_1 C51_1 F14_1 108.5(9) . . ?
F16_1 C51_1 F15_1 104.4(8) . . ?
F16_1 C51_1 C48_1 114.3(8) . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C1_2 122.2(6) . . ?
C3_2 C2_2 C7_2 117.9(6) . . ?
C7_2 C2_2 C1_2 119.9(6) . . ?
C2_2 C3_2 H3_2 119.2 . . ?
C2_2 C3_2 C4_2 121.7(6) . . ?
C4_2 C3_2 H3_2 119.2 . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C5_2 C4_2 C3_2 120.3(7) . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C4_2 C5_2 H5_2 120.9 . . ?
C4_2 C5_2 C6_2 118.1(7) . . ?
C6_2 C5_2 H5_2 120.9 . . ?
C5_2 C6_2 H6_2 118.6 . . ?
C7_2 C6_2 C5_2 122.8(6) . . ?
C7_2 C6_2 H6_2 118.6 . . ?
C2_2 C7_2 H7_2 120.4 . . ?
C6_2 C7_2 C2_2 119.1(6) . . ?
C6_2 C7_2 H7_2 120.4 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
C3_3 C2_3 C1_3 121.5(10) . . ?
C3_3 C2_3 C7_3 119.3(9) . . ?
C7_3 C2_3 C1_3 119.2(10) . . ?
C2_3 C3_3 H3_3 119.0 . . ?
C2_3 C3_3 C4_3 122.0(8) . . ?
C4_3 C3_3 H3_3 119.0 . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C3_3 C4_3 C5_3 119.9(9) . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C4_3 C5_3 H5_3 120.3 . . ?
C6_3 C5_3 C4_3 119.4(9) . . ?
C6_3 C5_3 H5_3 120.3 . . ?
C5_3 C6_3 H6_3 119.5 . . ?
C5_3 C6_3 C7_3 121.1(9) . . ?
C7_3 C6_3 H6_3 119.5 . . ?
C2_3 C7_3 H7_3 120.8 . . ?
C6_3 C7_3 C2_3 118.3(9) . . ?
C6_3 C7_3 H7_3 120.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 -176.9(3) . . . . ?
Pd1 N1 C4 C3 176.7(3) . . . . ?
Pd1 N1 C4 C5 -11.8(6) . . . . ?
Pd1 N2 C6 C5 30.9(6) . . . . ?
Pd1 N2 C6 C7 -158.6(3) . . . . ?
Pd1 N2 C9 C8 157.7(3) . . . . ?
Pd1 N2 C9 C10 -28.9(6) . . . . ?
Pd1 N3 C11 C10 -0.4(7) . . . . ?
Pd1 N3 C11 C12 174.8(4) . . . . ?
Pd1 N3 C14 C13 -175.6(3) . . . . ?
Pd1 N3 C14 C15 4.3(7) . . . . ?
Pd1 N4 C16 C15 3.4(6) . . . . ?
Pd1 N4 C16 C17 -172.8(3) . . . . ?
Pd1 N4 C19 C18 172.1(3) . . . . ?
F4 C30 C31 F5 -0.8(8) . . . . ?
F4 C30 C31 C32 179.7(5) . . . . ?
F5 C31 C32 F6 0.1(9) . . . . ?
F5 C31 C32 C33 -179.0(6) . . . . ?
F6 C32 C33 F7 0.1(10) . . . . ?
F6 C32 C33 C34 -179.3(6) . . . . ?
F7 C33 C34 F8 1.4(10) . . . . ?
F7 C33 C34 C29 179.4(6) . . . . ?
F9 C38 C39 F10 0.5(7) . . . . ?
F9 C38 C39 C40 -178.3(5) . . . . ?
F10 C39 C40 F11 -2.5(8) . . . . ?
F10 C39 C40 C41 177.2(5) . . . . ?
F11 C40 C41 F12 0.5(8) . . . . ?
F11 C40 C41 C42 -176.6(5) . . . . ?
F12 C41 C42 F13 1.9(7) . . . . ?
F12 C41 C42 C37 -179.2(4) . . . . ?
N1 C1 C2 C3 -1.8(5) . . . . ?
N1 C1 C2 C20 173.6(4) . . . . ?
N1 C4 C5 C6 -8.7(7) . . . . ?
N1 C4 C5 C29 -179.1(4) . . . . ?
N2 C6 C7 C8 -1.1(5) . . . . ?
N2 C9 C10 C11 51.3(6) . . . . ?
N2 C9 C10 C35 -66.8(6) . . . . ?
N2 C9 C10 C36 174.7(5) . . . . ?
N3 C11 C12 C13 0.5(7) . . . . ?
N3 C14 C15 C16 -3.7(8) . . . . ?
N3 C14 C15 C37 173.6(4) . . . . ?
N4 C16 C17 C18 1.5(5) . . . . ?
C1 N1 C4 C3 -3.2(5) . . . . ?
C1 N1 C4 C5 168.2(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 N1 2.2(5) . . . . ?
C2 C3 C4 C5 -168.8(4) . . . . ?
C3 C4 C5 C6 161.1(4) . . . . ?
C3 C4 C5 C29 -9.3(6) . . . . ?
C4 N1 C1 C2 3.1(5) . . . . ?
C4 C5 C6 N2 -1.6(7) . . . . ?
C4 C5 C6 C7 -170.0(5) . . . . ?
C4 C5 C29 C30 -73.6(6) . . . . ?
C4 C5 C29 C34 102.8(6) . . . . ?
C5 C6 C7 C8 168.7(5) . . . . ?
C5 C29 C30 F4 -4.5(7) . . . . ?
C5 C29 C30 C31 174.5(5) . . . . ?
C5 C29 C34 F8 3.6(8) . . . . ?
C5 C29 C34 C33 -174.4(5) . . . . ?
C6 N2 C9 C8 -1.4(5) . . . . ?
C6 N2 C9 C10 172.0(4) . . . . ?
C6 C5 C29 C30 115.0(5) . . . . ?
C6 C5 C29 C34 -68.5(6) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C7 C8 C9 N2 0.7(6) . . . . ?
C7 C8 C9 C10 -172.3(5) . . . . ?
C8 C9 C10 C11 -136.6(5) . . . . ?
C8 C9 C10 C35 105.4(6) . . . . ?
C8 C9 C10 C36 -13.2(7) . . . . ?
C9 N2 C6 C5 -168.9(4) . . . . ?
C9 N2 C6 C7 1.5(5) . . . . ?
C9 C10 C11 N3 -35.6(7) . . . . ?
C9 C10 C11 C12 149.9(5) . . . . ?
C10 C11 C12 C13 175.7(5) . . . . ?
C11 N3 C14 C13 -1.2(5) . . . . ?
C11 N3 C14 C15 178.6(5) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C12 C13 C14 N3 1.5(6) . . . . ?
C12 C13 C14 C15 -178.3(5) . . . . ?
C13 C14 C15 C16 176.1(5) . . . . ?
C13 C14 C15 C37 -6.6(7) . . . . ?
C14 N3 C11 C10 -174.7(5) . . . . ?
C14 N3 C11 C12 0.5(6) . . . . ?
C14 C15 C16 N4 -0.4(8) . . . . ?
C14 C15 C16 C17 175.1(5) . . . . ?
C14 C15 C37 C38 80.5(6) . . . . ?
C14 C15 C37 C42 -100.0(5) . . . . ?
C15 C16 C17 C18 -174.7(4) . . . . ?
C15 C37 C38 F9 -0.5(7) . . . . ?
C15 C37 C38 C39 178.5(5) . . . . ?
C15 C37 C42 F13 0.0(7) . . . . ?
C15 C37 C42 C41 -178.9(4) . . . . ?
C16 N4 C19 C18 1.0(5) . . . . ?
C16 C15 C37 C38 -101.9(5) . . . . ?
C16 C15 C37 C42 77.6(6) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C16 C17 C18 C43 178.9(4) . . . . ?
C17 C18 C19 N4 -0.1(5) . . . . ?
C19 N4 C16 C15 174.6(4) . . . . ?
C19 N4 C16 C17 -1.5(5) . . . . ?
C20 C2 C3 C4 -175.6(4) . . . . ?
C21 C22 C23 C24 172.2(5) . . . . ?
C21 C22 C27 C26 -172.5(5) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 C22 C27 C26 1.8(7) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C23 C24 C25 C28 179.7(5) . . . . ?
C24 C25 C26 C27 -1.3(8) . . . . ?
C24 C25 C28 F1 154.6(7) . . . . ?
C24 C25 C28 F2 39.7(10) . . . . ?
C24 C25 C28 F3 -80.0(10) . . . . ?
C25 C26 C27 C22 -0.1(8) . . . . ?
C26 C25 C28 F1 -26.7(9) . . . . ?
C26 C25 C28 F2 -141.6(8) . . . . ?
C26 C25 C28 F3 98.8(10) . . . . ?
C27 C22 C23 C24 -2.1(8) . . . . ?
C28 C25 C26 C27 180.0(5) . . . . ?
C29 C5 C6 N2 168.7(4) . . . . ?
C29 C5 C6 C7 0.3(7) . . . . ?
C29 C30 C31 F5 -179.8(5) . . . . ?
C29 C30 C31 C32 0.6(9) . . . . ?
C30 C29 C34 F8 -179.7(5) . . . . ?
C30 C29 C34 C33 2.3(9) . . . . ?
C30 C31 C32 F6 179.6(5) . . . . ?
C30 C31 C32 C33 0.6(10) . . . . ?
C31 C32 C33 F7 179.1(6) . . . . ?
C31 C32 C33 C34 -0.3(10) . . . . ?
C32 C33 C34 F8 -179.2(6) . . . . ?
C32 C33 C34 C29 -1.2(10) . . . . ?
C34 C29 C30 F4 178.9(5) . . . . ?
C34 C29 C30 C31 -2.0(8) . . . . ?
C35 C10 C11 N3 82.7(6) . . . . ?
C35 C10 C11 C12 -91.9(6) . . . . ?
C36 C10 C11 N3 -159.0(5) . . . . ?
C36 C10 C11 C12 26.5(8) . . . . ?
C37 C15 C16 N4 -177.8(4) . . . . ?
C37 C15 C16 C17 -2.2(7) . . . . ?
C37 C38 C39 F10 -178.6(5) . . . . ?
C37 C38 C39 C40 2.7(8) . . . . ?
C38 C37 C42 F13 179.5(4) . . . . ?
C38 C37 C42 C41 0.7(7) . . . . ?
C38 C39 C40 F11 176.3(5) . . . . ?
C38 C39 C40 C41 -4.1(8) . . . . ?
C39 C40 C41 F12 -179.2(5) . . . . ?
C39 C40 C41 C42 3.8(8) . . . . ?
C40 C41 C42 F13 179.0(5) . . . . ?
C40 C41 C42 C37 -2.1(8) . . . . ?
C42 C37 C38 F9 180.0(4) . . . . ?
C42 C37 C38 C39 -1.0(7) . . . . ?
C43 C18 C19 N4 -179.9(4) . . . . ?
C44 C45 C46 C47 -177.2(5) . . . . ?
C44 C45 C50 C49 178.0(5) . . . . ?
C45 C46 C47 C48 -1.5(8) . . . . ?
C46 C45 C50 C49 -1.7(8) . . . . ?
C46 C47 C48 C49 -0.4(9) . . . . ?
C46 C47 C48 C51 177.9(6) . . . . ?
C47 C48 C49 C50 1.2(9) . . . . ?
C47 C48 C51 F14 24.1(10) . . . . ?
C47 C48 C51 F15 -90.2(10) . . . . ?
C47 C48 C51 F16 141.6(9) . . . . ?
C48 C49 C50 C45 -0.1(9) . . . . ?
C49 C48 C51 F14 -157.7(7) . . . . ?
C49 C48 C51 F15 88.1(10) . . . . ?
C49 C48 C51 F16 -40.2(11) . . . . ?
C50 C45 C46 C47 2.5(7) . . . . ?
C51 C48 C49 C50 -177.1(6) . . . . ?
Pd1_1 N1_1 C1_1 C2_1 176.6(3) . . . . ?
Pd1_1 N1_1 C4_1 C3_1 -177.7(3) . . . . ?
Pd1_1 N1_1 C4_1 C5_1 -8.1(6) . . . . ?
Pd1_1 N2_1 C6_1 C5_1 30.4(6) . . . . ?
Pd1_1 N2_1 C6_1 C7_1 -159.1(3) . . . . ?
Pd1_1 N2_1 C9_1 C8_1 158.7(4) . . . . ?
Pd1_1 N2_1 C9_1 C10_1 -27.5(7) . . . . ?
Pd1_1 N3_1 C11_1 C10_1 -0.2(7) . . . . ?
Pd1_1 N3_1 C11_1 C12_1 171.9(4) . . . . ?
Pd1_1 N3_1 C14_1 C13_1 -171.6(3) . . . . ?
Pd1_1 N3_1 C14_1 C15_1 4.7(7) . . . . ?
Pd1_1 N4_1 C16_1 C15_1 3.8(6) . . . . ?
Pd1_1 N4_1 C16_1 C17_1 -172.7(3) . . . . ?
Pd1_1 N4_1 C19_1 C18_1 172.5(3) . . . . ?
F4_1 C30_1 C31_1 F5_1 0.1(8) . . . . ?
F4_1 C30_1 C31_1 C32_1 179.7(5) . . . . ?
F5_1 C31_1 C32_1 F6_1 0.4(8) . . . . ?
F5_1 C31_1 C32_1 C33_1 179.9(5) . . . . ?
F6_1 C32_1 C33_1 F7_1 -0.7(9) . . . . ?
F6_1 C32_1 C33_1 C34_1 179.6(5) . . . . ?
F7_1 C33_1 C34_1 F8_1 3.2(8) . . . . ?
F7_1 C33_1 C34_1 C29_1 179.2(5) . . . . ?
F9_1 C38_1 C39_1 F10_1 0.1(8) . . . . ?
F9_1 C38_1 C39_1 C40_1 -179.0(5) . . . . ?
F10_1 C39_1 C40_1 F11_1 0.3(9) . . . . ?
F10_1 C39_1 C40_1 C41_1 -179.9(5) . . . . ?
F11_1 C40_1 C41_1 F12_1 -0.1(9) . . . . ?
F11_1 C40_1 C41_1 C42_1 -178.9(5) . . . . ?
F12_1 C41_1 C42_1 F13_1 0.2(8) . . . . ?
F12_1 C41_1 C42_1 C37_1 -179.1(5) . . . . ?
N1_1 C1_1 C2_1 C3_1 0.2(5) . . . . ?
N1_1 C1_1 C2_1 C20_1 -179.8(4) . . . . ?
N1_1 C4_1 C5_1 C6_1 -10.8(7) . . . . ?
N1_1 C4_1 C5_1 C29_1 177.6(4) . . . . ?
N2_1 C6_1 C7_1 C8_1 -2.5(6) . . . . ?
N2_1 C9_1 C10_1 C11_1 50.5(7) . . . . ?
N2_1 C9_1 C10_1 C35_1 -68.6(6) . . . . ?
N2_1 C9_1 C10_1 C36_1 174.2(5) . . . . ?
N3_1 C11_1 C12_1 C13_1 -1.0(7) . . . . ?
N3_1 C14_1 C15_1 C16_1 -0.6(8) . . . . ?
N3_1 C14_1 C15_1 C37_1 -179.1(5) . . . . ?
N4_1 C16_1 C17_1 C18_1 1.5(5) . . . . ?
C1_1 N1_1 C4_1 C3_1 -2.4(5) . . . . ?
C1_1 N1_1 C4_1 C5_1 167.2(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.7(5) . . . . ?
C2_1 C3_1 C4_1 N1_1 2.6(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -166.6(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 157.0(5) . . . . ?
C3_1 C4_1 C5_1 C29_1 -14.6(6) . . . . ?
C4_1 N1_1 C1_1 C2_1 1.3(5) . . . . ?
C4_1 C5_1 C6_1 N2_1 -1.0(7) . . . . ?
C4_1 C5_1 C6_1 C7_1 -169.6(5) . . . . ?
C4_1 C5_1 C29_1 C30_1 -69.1(6) . . . . ?
C4_1 C5_1 C29_1 C34_1 106.0(5) . . . . ?
C5_1 C6_1 C7_1 C8_1 167.5(5) . . . . ?
C5_1 C29_1 C30_1 F4_1 -5.3(7) . . . . ?
C5_1 C29_1 C30_1 C31_1 174.2(5) . . . . ?
C5_1 C29_1 C34_1 F8_1 2.3(7) . . . . ?
C5_1 C29_1 C34_1 C33_1 -173.7(5) . . . . ?
C6_1 N2_1 C9_1 C8_1 -3.0(6) . . . . ?
C6_1 N2_1 C9_1 C10_1 170.8(5) . . . . ?
C6_1 C5_1 C29_1 C30_1 118.9(5) . . . . ?
C6_1 C5_1 C29_1 C34_1 -66.1(6) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.6(7) . . . . ?
C7_1 C8_1 C9_1 N2_1 1.5(7) . . . . ?
C7_1 C8_1 C9_1 C10_1 -171.7(5) . . . . ?
C8_1 C9_1 C10_1 C11_1 -136.9(6) . . . . ?
C8_1 C9_1 C10_1 C35_1 104.1(6) . . . . ?
C8_1 C9_1 C10_1 C36_1 -13.2(8) . . . . ?
C9_1 N2_1 C6_1 C5_1 -167.0(5) . . . . ?
C9_1 N2_1 C6_1 C7_1 3.4(6) . . . . ?
C9_1 C10_1 C11_1 N3_1 -36.0(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 153.1(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 171.1(5) . . . . ?
C11_1 N3_1 C14_1 C13_1 -0.8(5) . . . . ?
C11_1 N3_1 C14_1 C15_1 175.5(5) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.5(7) . . . . ?
C12_1 C13_1 C14_1 N3_1 0.2(6) . . . . ?
C12_1 C13_1 C14_1 C15_1 -176.0(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 174.9(5) . . . . ?
C13_1 C14_1 C15_1 C37_1 -3.6(8) . . . . ?
C14_1 N3_1 C11_1 C10_1 -171.0(5) . . . . ?
C14_1 N3_1 C11_1 C12_1 1.1(6) . . . . ?
C14_1 C15_1 C16_1 N4_1 -3.9(8) . . . . ?
C14_1 C15_1 C16_1 C17_1 172.0(5) . . . . ?
C14_1 C15_1 C37_1 C38_1 102.4(6) . . . . ?
C14_1 C15_1 C37_1 C42_1 -70.6(6) . . . . ?
C15_1 C16_1 C17_1 C18_1 -174.9(5) . . . . ?
C15_1 C37_1 C38_1 F9_1 6.7(7) . . . . ?
C15_1 C37_1 C38_1 C39_1 -171.6(5) . . . . ?
C15_1 C37_1 C42_1 F13_1 -7.1(8) . . . . ?
C15_1 C37_1 C42_1 C41_1 172.1(5) . . . . ?
C16_1 N4_1 C19_1 C18_1 1.6(5) . . . . ?
C16_1 C15_1 C37_1 C38_1 -76.3(6) . . . . ?
C16_1 C15_1 C37_1 C42_1 110.7(6) . . . . ?
C16_1 C17_1 C18_1 C19_1 -0.5(5) . . . . ?
C16_1 C17_1 C18_1 C43_1 -179.6(5) . . . . ?
C17_1 C18_1 C19_1 N4_1 -0.7(5) . . . . ?
C19_1 N4_1 C16_1 C15_1 174.6(4) . . . . ?
C19_1 N4_1 C16_1 C17_1 -1.9(5) . . . . ?
C20_1 C2_1 C3_1 C4_1 178.3(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 175.7(4) . . . . ?
C21_1 C22_1 C27_1 C26_1 -175.5(4) . . . . ?
C22_1 C23_1 C24_1 C25_1 0.4(8) . . . . ?
C23_1 C22_1 C27_1 C26_1 2.4(7) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.0(8) . . . . ?
C23_1 C24_1 C25_1 C28_1 -179.2(5) . . . . ?
C24_1 C25_1 C26_1 C27_1 -0.8(8) . . . . ?
C24_1 C25_1 C28_1 F1_1 120.9(6) . . . . ?
C24_1 C25_1 C28_1 F2_1 -126.1(6) . . . . ?
C24_1 C25_1 C28_1 F3_1 -11.4(9) . . . . ?
C25_1 C26_1 C27_1 C22_1 -0.9(7) . . . . ?
C26_1 C25_1 C28_1 F1_1 -59.3(8) . . . . ?
C26_1 C25_1 C28_1 F2_1 53.6(7) . . . . ?
C26_1 C25_1 C28_1 F3_1 168.4(6) . . . . ?
C27_1 C22_1 C23_1 C24_1 -2.1(7) . . . . ?
C28_1 C25_1 C26_1 C27_1 179.4(5) . . . . ?
C29_1 C5_1 C6_1 N2_1 170.2(4) . . . . ?
C29_1 C5_1 C6_1 C7_1 1.7(8) . . . . ?
C29_1 C30_1 C31_1 F5_1 -179.4(5) . . . . ?
C29_1 C30_1 C31_1 C32_1 0.2(8) . . . . ?
C30_1 C29_1 C34_1 F8_1 177.5(4) . . . . ?
C30_1 C29_1 C34_1 C33_1 1.5(8) . . . . ?
C30_1 C31_1 C32_1 F6_1 -179.2(5) . . . . ?
C30_1 C31_1 C32_1 C33_1 0.3(9) . . . . ?
C31_1 C32_1 C33_1 F7_1 179.8(5) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.1(9) . . . . ?
C32_1 C33_1 C34_1 F8_1 -177.1(5) . . . . ?
C32_1 C33_1 C34_1 C29_1 -1.1(9) . . . . ?
C34_1 C29_1 C30_1 F4_1 179.4(4) . . . . ?
C34_1 C29_1 C30_1 C31_1 -1.1(7) . . . . ?
C35_1 C10_1 C11_1 N3_1 82.7(6) . . . . ?
C35_1 C10_1 C11_1 C12_1 -88.2(6) . . . . ?
C36_1 C10_1 C11_1 N3_1 -159.1(5) . . . . ?
C36_1 C10_1 C11_1 C12_1 30.0(7) . . . . ?
C37_1 C15_1 C16_1 N4_1 174.6(4) . . . . ?
C37_1 C15_1 C16_1 C17_1 -9.5(7) . . . . ?
C37_1 C38_1 C39_1 F10_1 178.3(5) . . . . ?
C37_1 C38_1 C39_1 C40_1 -0.8(9) . . . . ?
C38_1 C37_1 C42_1 F13_1 179.5(5) . . . . ?
C38_1 C37_1 C42_1 C41_1 -1.2(8) . . . . ?
C38_1 C39_1 C40_1 F11_1 179.4(5) . . . . ?
C38_1 C39_1 C40_1 C41_1 -0.8(9) . . . . ?
C39_1 C40_1 C41_1 F12_1 -179.8(5) . . . . ?
C39_1 C40_1 C41_1 C42_1 1.4(9) . . . . ?
C40_1 C41_1 C42_1 F13_1 179.0(5) . . . . ?
C40_1 C41_1 C42_1 C37_1 -0.3(9) . . . . ?
C42_1 C37_1 C38_1 F9_1 180.0(5) . . . . ?
C42_1 C37_1 C38_1 C39_1 1.8(8) . . . . ?
C43_1 C18_1 C19_1 N4_1 178.4(4) . . . . ?
C44_1 C45_1 C46_1 C47_1 -177.2(5) . . . . ?
C44_1 C45_1 C50_1 C49_1 176.4(5) . . . . ?
C45_1 C46_1 C47_1 C48_1 0.0(9) . . . . ?
C46_1 C45_1 C50_1 C49_1 -2.0(8) . . . . ?
C46_1 C47_1 C48_1 C49_1 -0.5(9) . . . . ?
C46_1 C47_1 C48_1 C51_1 -179.3(6) . . . . ?
C47_1 C48_1 C49_1 C50_1 -0.4(10) . . . . ?
C47_1 C48_1 C51_1 F14_1 111.2(10) . . . . ?
C47_1 C48_1 C51_1 F15_1 -7.4(11) . . . . ?
C47_1 C48_1 C51_1 F16_1 -125.8(10) . . . . ?
C48_1 C49_1 C50_1 C45_1 1.6(9) . . . . ?
C49_1 C48_1 C51_1 F14_1 -67.7(12) . . . . ?
C49_1 C48_1 C51_1 F15_1 173.7(8) . . . . ?
C49_1 C48_1 C51_1 F16_1 55.3(11) . . . . ?
C50_1 C45_1 C46_1 C47_1 1.2(8) . . . . ?
C51_1 C48_1 C49_1 C50_1 178.5(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 178.8(6) . . . . ?
C1_2 C2_2 C7_2 C6_2 -179.5(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.3(11) . . . . ?
C3_2 C2_2 C7_2 C6_2 -0.2(9) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.2(11) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.5(11) . . . . ?
C5_2 C6_2 C7_2 C2_2 0.2(10) . . . . ?
C7_2 C2_2 C3_2 C4_2 -0.5(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 -178.7(10) . . . . ?
C1_3 C2_3 C7_3 C6_3 177.5(10) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.8(12) . . . . ?
C3_3 C2_3 C7_3 C6_3 -1.6(13) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.6(11) . . . . ?
C4_3 C5_3 C6_3 C7_3 -0.7(11) . . . . ?
C5_3 C6_3 C7_3 C2_3 1.8(13) . . . . ?
C7_3 C2_3 C3_3 C4_3 0.3(13) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 402 electrons were 
found in a volume of 1704Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 -0.000 662 148 '3 C7H8'
2 0.500 -0.000 0.500 181 53 '1 C7H8'
3 0.000 -0.060 0.500 662 148 '3 C7H8'
4 0.673 0.055 0.312 9 0 '2 ?'
5 1.000 0.500 -0.000 181 53 '1 C7H8'
6 0.173 0.444 0.812 9 0 '2 ?'
7 0.827 0.555 0.188 8 0 ' '
8 0.327 0.944 0.688 8 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

