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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_pd1
_database_code_depnum_ccdc_archive 'CCDC 2529282'
loop_
_audit_author_name
_audit_author_address
'Huang Jieqing'
;South China normal university
China
;
_audit_update_record             
;
2026-02-06 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-07-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C51 H38 N4 O3 Pd), C H Cl3'
_chemical_formula_sum            'C103 H77 Cl3 N8 O6 Pd2'
_chemical_formula_weight         1841.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   10.478(2)
_cell_length_b                   14.544(3)
_cell_length_c                   14.623(3)
_cell_angle_alpha                80.817(15)
_cell_angle_beta                 73.450(17)
_cell_angle_gamma                83.659(17)
_cell_volume                     2103.8(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3832
_cell_measurement_temperature    240.00
_cell_measurement_theta_max      65.66
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   0.644
_shelx_estimated_absorpt_T_min   0.531
_exptl_absorpt_coefficient_mu    4.831
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1653 before and 0.0681 after correction.
The Ratio of minimum to maximum transmission is 0.7184.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0950
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15131
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        58.930
_diffrn_reflns_theta_max         58.930
_diffrn_reflns_theta_min         3.085
_diffrn_ambient_temperature      240.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3636
_reflns_number_total             5806
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.073
_refine_diff_density_min         -2.632
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         5806
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.1612
_refine_ls_R_factor_gt           0.0934
_refine_ls_restrained_S_all      1.152
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1646P)²+11.0219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2381
_refine_ls_wR_factor_ref         0.3161
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C2(0.5) H3(0.5) Cl2(0.5) Cl1(0.5) Cl3(0.5)
 Fixed Uiso: H7(0.074) H8(0.072) H12(0.065) H13(0.064) H17(0.078) H18(0.072)
 H26A(0.095) H26B(0.095) H27A(0.159) H27B(0.159) H27C(0.159) H28(0.064)
 H30A(0.167) H30B(0.167) H30C(0.167) H34A(0.136) H34B(0.136) H34C(0.136)
 H36(0.074) H37(0.08) H38(0.084) H39(0.074) H40(0.076) H42(0.082) H43(0.094)
 H44(0.091) H45(0.092) H46(0.083) H48(0.081) H49(0.072) H50(0.084) H51(0.082)
 H52(0.067) H54(0.087) H55(0.103) H56(0.116) H57(0.106) H58(0.089) H3(0.168)
 Fixed X: H7(0.305179) H8(0.364171) H12(0.328869) H13(0.294178) H17(0.231623)
 H18(0.173272) H26A(-0.061532) H26B(-0.192159) H27A(-0.078218) H27B(-0.209945)
 H27C(-0.209041) H28(0.407738) H30A(0.458938) H30B(0.490997) H30C(0.573752)
 H34A(0.606584) H34B(0.533678) H34C(0.477099) H36(0.203521) H37(0.146696)
 H38(0.041144) H39(-0.010524) H40(0.054304) H42(-0.083865) H43(-0.171785) H44(-
 0.081043) H45(0.110453) H46(0.205368) H48(0.068223) H49(0.074586)
 H50(0.270615) H51(0.452397) H52(0.449296) H54(0.189459) H55(0.252594)
 H56(0.46309) H57(0.617631) H58(0.554103) H3(0.415942)
 Fixed Y: H7(0.565631) H8(0.467349) H12(0.115355) H13(-0.029321) H17(-
 0.109275) H18(-0.015992) H26A(0.478096) H26B(0.434233) H27A(0.391788)
 H27B(0.457282) H27C(0.349461) H28(0.324155) H30A(0.485516) H30B(0.513384)
 H30C(0.428667) H34A(0.186435) H34B(0.099427) H34C(0.155201) H36(0.575455)
 H37(0.73426) H38(0.821433) H39(0.753908) H40(0.597407) H42(0.086312)
 H43(0.049752) H44(0.104211) H45(0.184778) H46(0.219725) H48(-0.124905) H49(-
 0.289184) H50(-0.362545) H51(-0.278444) H52(-0.121995) H54(0.362619)
 H55(0.378181) H56(0.322702) H57(0.265318) H58(0.246306) H3(0.061675)
 Fixed Z: H7(-0.06604) H8(0.072762) H12(0.231624) H13(0.178557) H17(-0.151676)
 H18(-0.289876) H26A(-0.39588) H26B(-0.32429) H27A(-0.514532) H27B(-0.483498)
 H27C(-0.443436) H28(-0.22862) H30A(-0.296941) H30B(-0.409974) H30C(-0.366159)
 H34A(-0.279666) H34B(-0.287588) H34C(-0.198192) H36(-0.334467) H37(-0.372556)
 H38(-0.249599) H39(-0.090919) H40(-0.053073) H42(-0.266266) H43(-0.383658)
 H44(-0.544054) H45(-0.591717) H46(-0.477011) H48(0.034054) H49(0.087753)
 H50(0.118437) H51(0.09625) H52(0.03562) H54(0.250675) H55(0.386965)
 H56(0.400836) H57(0.269902) H58(0.134935) H3(-0.43296)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.22590(10) 0.22962(6) -0.09300(6) 0.0483(4) Uani 1 1 d . . . . .
C4 C 0.1341(13) 0.2703(8) -0.2746(8) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.0473(13) 0.3470(8) -0.3017(9) 0.048(3) Uani 1 1 d . . . . .
N2 N 0.0504(11) 0.4228(8) -0.2637(8) 0.058(3) Uani 1 1 d . . . . .
C1 C 0.1430(13) 0.4045(8) -0.2133(9) 0.052(3) Uani 1 1 d . . . . .
C20 C 0.1742(12) 0.4686(8) -0.1666(8) 0.043(3) Uani 1 1 d . . . . .
C19 C 0.2421(12) 0.4403(9) -0.0929(9) 0.050(3) Uani 1 1 d . . . . .
C18 C 0.2953(15) 0.5013(9) -0.0476(10) 0.062(4) Uani 1 1 d . . . . .
H7 H 0.305179 0.565631 -0.066040 0.074 Uiso 1 1 calc R U . . .
C17 C 0.3285(15) 0.4465(9) 0.0282(10) 0.060(4) Uani 1 1 d . . . . .
H8 H 0.364171 0.467349 0.072762 0.072 Uiso 1 1 calc R U . . .
C16 C 0.3010(13) 0.3533(9) 0.0291(9) 0.051(3) Uani 1 1 d . . . . .
C15 C 0.3189(13) 0.2790(9) 0.0994(9) 0.050(3) Uani 1 1 d . . . . .
C14 C 0.2974(13) 0.1856(9) 0.0977(8) 0.048(3) Uani 1 1 d . . . . .
C13 C 0.3108(13) 0.1099(9) 0.1734(9) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.328869 0.115355 0.231624 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2923(13) 0.0309(9) 0.1439(9) 0.054(3) Uani 1 1 d . . . . .
H13 H 0.294178 -0.029321 0.178557 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2691(13) 0.0538(8) 0.0506(9) 0.050(3) Uani 1 1 d . . . . .
C10 C 0.2512(12) -0.0048(8) -0.0094(9) 0.045(3) Uani 1 1 d . . . . .
C9 C 0.2242(13) 0.0203(9) -0.0977(9) 0.051(3) Uani 1 1 d . . . . .
C8 C 0.2171(16) -0.0439(9) -0.1615(10) 0.065(4) Uani 1 1 d . . . . .
H17 H 0.231623 -0.109275 -0.151676 0.078 Uiso 1 1 calc R U . . .
C7 C 0.1860(15) 0.0076(9) -0.2371(10) 0.060(4) Uani 1 1 d . . . . .
H18 H 0.173272 -0.015992 -0.289876 0.072 Uiso 1 1 calc R U . . .
C6 C 0.1749(13) 0.1054(9) -0.2254(9) 0.053(3) Uani 1 1 d . . . . .
C5 C 0.1282(14) 0.1794(9) -0.2854(9) 0.055(3) Uani 1 1 d . . . . .
C21 C 0.2100(12) 0.3074(8) -0.2209(9) 0.047(3) Uani 1 1 d . . . . .
N24 N 0.2496(11) 0.3483(7) -0.0472(7) 0.051(3) Uani 1 1 d . . . . .
N23 N 0.2710(10) 0.1509(7) 0.0256(7) 0.052(3) Uani 1 1 d . . . . .
N22 N 0.2011(10) 0.1119(7) -0.1401(7) 0.050(3) Uani 1 1 d . . . . .
O32 O -0.0343(11) 0.3402(7) -0.3531(8) 0.078(3) Uani 1 1 d . . . . .
C33 C -0.1143(18) 0.4232(11) -0.3783(12) 0.079(5) Uani 1 1 d . . . . .
H26A H -0.061532 0.478096 -0.395880 0.095 Uiso 1 1 calc R U . . .
H26B H -0.192159 0.434233 -0.324290 0.095 Uiso 1 1 calc R U . . .
C34 C -0.157(2) 0.4037(13) -0.4623(14) 0.106(7) Uani 1 1 d . . . . .
H27A H -0.078218 0.391788 -0.514532 0.159 Uiso 1 1 calc R U . . .
H27B H -0.209945 0.457282 -0.483498 0.159 Uiso 1 1 calc R U . . .
H27C H -0.209041 0.349461 -0.443436 0.159 Uiso 1 1 calc R U . . .
C25 C 0.3614(14) 0.3123(9) -0.2755(9) 0.053(3) Uani 1 1 d . . . . .
H28 H 0.407738 0.324155 -0.228620 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3882(16) 0.3969(11) -0.3619(11) 0.071(4) Uani 1 1 d . . . . .
C28 C 0.487(2) 0.4618(14) -0.3584(16) 0.112(7) Uani 1 1 d . . . . .
H30A H 0.458938 0.485516 -0.296941 0.167 Uiso 1 1 calc R U . . .
H30B H 0.490997 0.513384 -0.409974 0.167 Uiso 1 1 calc R U . . .
H30C H 0.573752 0.428667 -0.366159 0.167 Uiso 1 1 calc R U . . .
O27 O 0.3251(12) 0.4063(8) -0.4207(8) 0.086(3) Uani 1 1 d . . . . .
C29 C 0.4349(15) 0.2242(10) -0.3206(9) 0.063(4) Uani 1 1 d . . . . .
O30 O 0.4172(12) 0.2053(8) -0.3919(8) 0.082(3) Uani 1 1 d . . . . .
C31 C 0.5207(18) 0.1607(12) -0.2667(12) 0.090(6) Uani 1 1 d . . . . .
H34A H 0.606584 0.186435 -0.279666 0.136 Uiso 1 1 calc R U . . .
H34B H 0.533678 0.099427 -0.287588 0.136 Uiso 1 1 calc R U . . .
H34C H 0.477099 0.155201 -0.198192 0.136 Uiso 1 1 calc R U . . .
C53 C 0.1333(13) 0.5689(9) -0.1888(10) 0.053(3) Uani 1 1 d . . . . .
C58 C 0.1612(14) 0.6114(10) -0.2848(9) 0.061(4) Uani 1 1 d . . . . .
H36 H 0.203521 0.575455 -0.334467 0.074 Uiso 1 1 calc R U . . .
C57 C 0.1271(15) 0.7062(10) -0.3080(11) 0.067(4) Uani 1 1 d . . . . .
H37 H 0.146696 0.734260 -0.372556 0.080 Uiso 1 1 calc R U . . .
C56 C 0.0642(16) 0.7576(10) -0.2346(12) 0.070(4) Uani 1 1 d . . . . .
H38 H 0.041144 0.821433 -0.249599 0.084 Uiso 1 1 calc R U . . .
C55 C 0.0344(14) 0.7181(9) -0.1401(11) 0.062(4) Uani 1 1 d . . . . .
H39 H -0.010524 0.753908 -0.090919 0.074 Uiso 1 1 calc R U . . .
C54 C 0.0717(15) 0.6240(9) -0.1180(11) 0.063(4) Uani 1 1 d . . . . .
H40 H 0.054304 0.597407 -0.053073 0.076 Uiso 1 1 calc R U . . .
C35 C 0.0707(15) 0.1544(9) -0.3604(10) 0.056(4) Uani 1 1 d . . . . .
C40 C -0.0437(16) 0.1053(11) -0.3318(11) 0.068(4) Uani 1 1 d . . . . .
H42 H -0.083865 0.086312 -0.266266 0.082 Uiso 1 1 calc R U . . .
C39 C -0.0967(18) 0.0852(11) -0.4016(12) 0.078(5) Uani 1 1 d . . . . .
H43 H -0.171785 0.049752 -0.383658 0.094 Uiso 1 1 calc R U . . .
C38 C -0.0412(19) 0.1164(11) -0.4976(12) 0.076(5) Uani 1 1 d . . . . .
H44 H -0.081043 0.104211 -0.544054 0.091 Uiso 1 1 calc R U . . .
C37 C 0.0720(19) 0.1653(11) -0.5260(11) 0.077(5) Uani 1 1 d . . . . .
H45 H 0.110453 0.184778 -0.591717 0.092 Uiso 1 1 calc R U . . .
C36 C 0.1289(17) 0.1856(10) -0.4583(11) 0.070(4) Uani 1 1 d . . . . .
H46 H 0.205368 0.219725 -0.477011 0.083 Uiso 1 1 calc R U . . .
C41 C 0.2593(13) -0.1068(8) 0.0286(9) 0.050(3) Uani 1 1 d . . . . .
C42 C 0.1470(16) -0.1563(10) 0.0449(10) 0.067(4) Uani 1 1 d . . . . .
H48 H 0.068223 -0.124905 0.034054 0.081 Uiso 1 1 calc R U . . .
C43 C 0.1496(16) -0.2552(8) 0.0784(9) 0.060(4) Uani 1 1 d . . . . .
H49 H 0.074586 -0.289184 0.087753 0.072 Uiso 1 1 calc R U . . .
C44 C 0.2661(18) -0.2983(10) 0.0963(11) 0.070(4) Uani 1 1 d . . . . .
H50 H 0.270615 -0.362545 0.118437 0.084 Uiso 1 1 calc R U . . .
C45 C 0.3748(17) -0.2484(10) 0.0821(10) 0.069(4) Uani 1 1 d . . . . .
H51 H 0.452397 -0.278444 0.096250 0.082 Uiso 1 1 calc R U . . .
C46 C 0.3721(14) -0.1543(9) 0.0471(10) 0.056(3) Uani 1 1 d . . . . .
H52 H 0.449296 -0.121995 0.035620 0.067 Uiso 1 1 calc R U . . .
C47 C 0.3622(14) 0.2978(9) 0.1830(10) 0.056(3) Uani 1 1 d . . . . .
C52 C 0.2752(18) 0.3402(10) 0.2557(11) 0.073(4) Uani 1 1 d . . . . .
H54 H 0.189459 0.362619 0.250675 0.087 Uiso 1 1 calc R U . . .
C51 C 0.313(2) 0.3501(12) 0.3368(11) 0.086(5) Uani 1 1 d . . . . .
H55 H 0.252594 0.378181 0.386965 0.103 Uiso 1 1 calc R U . . .
C50 C 0.439(2) 0.3192(13) 0.3444(13) 0.097(6) Uani 1 1 d . . . . .
H56 H 0.463090 0.322702 0.400836 0.116 Uiso 1 1 calc R U . . .
C49 C 0.530(2) 0.2827(13) 0.2673(13) 0.089(5) Uani 1 1 d . . . . .
H57 H 0.617631 0.265318 0.269902 0.106 Uiso 1 1 calc R U . . .
C48 C 0.4922(17) 0.2715(11) 0.1867(12) 0.075(4) Uani 1 1 d . . . . .
H58 H 0.554103 0.246306 0.134935 0.089 Uiso 1 1 calc R U . . .
C2 C 0.461(5) 0.015(4) -0.477(4) 0.140(8) Uani 0.5 1 d . U P A -1
H3 H 0.415942 0.061675 -0.432960 0.168 Uiso 0.5 1 calc R U P A -1
Cl2 Cl 0.6012(16) -0.0307(12) -0.4497(16) 0.154(5) Uani 0.5 1 d . U P A -1
Cl1 Cl 0.4836(19) 0.0664(12) -0.5966(12) 0.158(6) Uani 0.5 1 d . U P A -1
Cl3 Cl 0.3514(12) -0.0796(10) -0.4618(9) 0.131(4) Uani 0.5 1 d . U P A -1


_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 C21 2.065(11) . ?
Pd1 N24 2.012(10) . ?
Pd1 N23 2.063(10) . ?
Pd1 N22 2.012(10) . ?
C4 C3 1.438(16) . ?
C4 C5 1.366(18) . ?
C4 C21 1.458(17) . ?
C3 N2 1.319(15) . ?
C3 O32 1.309(14) . ?
N2 C1 1.358(15) . ?
C1 C20 1.355(16) . ?
C1 C21 1.512(16) . ?
C20 C19 1.438(15) . ?
C20 C53 1.487(16) . ?
C19 C18 1.430(18) . ?
C19 N24 1.401(16) . ?
C18 H7 0.9400 . ?
C18 C17 1.364(18) . ?
C17 H8 0.9400 . ?
C17 C16 1.414(18) . ?
C16 C15 1.404(17) . ?
C16 N24 1.385(15) . ?
C15 C14 1.406(17) . ?
C15 C47 1.492(16) . ?
C14 C13 1.457(16) . ?
C14 N23 1.345(15) . ?
C13 H12 0.9400 . ?
C13 C12 1.341(17) . ?
C12 H13 0.9400 . ?
C12 C11 1.435(17) . ?
C11 C10 1.378(17) . ?
C11 N23 1.403(16) . ?
C10 C9 1.384(16) . ?
C10 C41 1.501(16) . ?
C9 C8 1.443(17) . ?
C9 N22 1.404(15) . ?
C8 H17 0.9400 . ?
C8 C7 1.333(18) . ?
C7 H18 0.9400 . ?
C7 C6 1.448(18) . ?
C6 C5 1.412(16) . ?
C6 N22 1.371(15) . ?
C5 C35 1.500(16) . ?
C21 C25 1.564(19) . ?
O32 C33 1.451(16) . ?
C33 H26A 0.9800 . ?
C33 H26B 0.9800 . ?
C33 C34 1.49(2) . ?
C34 H27A 0.9700 . ?
C34 H27B 0.9700 . ?
C34 H27C 0.9700 . ?
C25 H28 0.9900 . ?
C25 C26 1.603(19) . ?
C25 C29 1.560(18) . ?
C26 C28 1.49(2) . ?
C26 O27 1.209(18) . ?
C28 H30A 0.9700 . ?
C28 H30B 0.9700 . ?
C28 H30C 0.9700 . ?
C29 O30 1.187(16) . ?
C29 C31 1.507(19) . ?
C31 H34A 0.9700 . ?
C31 H34B 0.9700 . ?
C31 H34C 0.9700 . ?
C53 C58 1.403(19) . ?
C53 C54 1.379(18) . ?
C58 H36 0.9400 . ?
C58 C57 1.399(19) . ?
C57 H37 0.9400 . ?
C57 C56 1.37(2) . ?
C56 H38 0.9400 . ?
C56 C55 1.37(2) . ?
C55 H39 0.9400 . ?
C55 C54 1.393(18) . ?
C54 H40 0.9400 . ?
C35 C40 1.39(2) . ?
C35 C36 1.41(2) . ?
C40 H42 0.9400 . ?
C40 C39 1.37(2) . ?
C39 H43 0.9400 . ?
C39 C38 1.38(2) . ?
C38 H44 0.9400 . ?
C38 C37 1.38(2) . ?
C37 H45 0.9400 . ?
C37 C36 1.38(2) . ?
C36 H46 0.9400 . ?
C41 C42 1.39(2) . ?
C41 C46 1.375(17) . ?
C42 H48 0.9400 . ?
C42 C43 1.444(19) . ?
C43 H49 0.9400 . ?
C43 C44 1.38(2) . ?
C44 H50 0.9400 . ?
C44 C45 1.37(2) . ?
C45 H51 0.9400 . ?
C45 C46 1.383(19) . ?
C46 H52 0.9400 . ?
C47 C52 1.37(2) . ?
C47 C48 1.39(2) . ?
C52 H54 0.9400 . ?
C52 C51 1.39(2) . ?
C51 H55 0.9400 . ?
C51 C50 1.37(3) . ?
C50 H56 0.9400 . ?
C50 C49 1.39(3) . ?
C49 H57 0.9400 . ?
C49 C48 1.38(2) . ?
C48 H58 0.9400 . ?
C2 H3 0.9900 . ?
C2 Cl2 1.67(6) . ?
C2 Cl1 1.75(7) . ?
C2 Cl3 1.84(6) . ?

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
N24 Pd1 C21 88.6(4) . . ?
N24 Pd1 N23 91.0(4) . . ?
N24 Pd1 N22 179.2(3) . . ?
N23 Pd1 C21 171.8(4) . . ?
N22 Pd1 C21 90.7(4) . . ?
N22 Pd1 N23 89.8(4) . . ?
C3 C4 C21 106.0(10) . . ?
C5 C4 C3 125.0(11) . . ?
C5 C4 C21 128.3(11) . . ?
N2 C3 C4 113.5(10) . . ?
O32 C3 C4 123.3(11) . . ?
O32 C3 N2 123.0(11) . . ?
C3 N2 C1 107.2(10) . . ?
N2 C1 C21 111.7(10) . . ?
C20 C1 N2 122.9(11) . . ?
C20 C1 C21 125.3(10) . . ?
C1 C20 C19 120.8(11) . . ?
C1 C20 C53 119.9(10) . . ?
C19 C20 C53 119.3(10) . . ?
C18 C19 C20 125.9(11) . . ?
N24 C19 C20 123.2(11) . . ?
N24 C19 C18 110.5(10) . . ?
C19 C18 H7 127.3 . . ?
C17 C18 C19 105.5(11) . . ?
C17 C18 H7 127.3 . . ?
C18 C17 H8 125.4 . . ?
C18 C17 C16 109.3(11) . . ?
C16 C17 H8 125.4 . . ?
C15 C16 C17 124.4(11) . . ?
N24 C16 C17 109.5(11) . . ?
N24 C16 C15 126.1(12) . . ?
C16 C15 C14 124.3(11) . . ?
C16 C15 C47 119.5(11) . . ?
C14 C15 C47 116.2(11) . . ?
C15 C14 C13 123.6(11) . . ?
N23 C14 C15 126.6(11) . . ?
N23 C14 C13 109.6(11) . . ?
C14 C13 H12 126.7 . . ?
C12 C13 C14 106.7(11) . . ?
C12 C13 H12 126.7 . . ?
C13 C12 H13 125.8 . . ?
C13 C12 C11 108.4(11) . . ?
C11 C12 H13 125.8 . . ?
C10 C11 C12 129.1(11) . . ?
C10 C11 N23 123.0(11) . . ?
N23 C11 C12 107.9(11) . . ?
C11 C10 C9 127.4(11) . . ?
C11 C10 C41 114.7(10) . . ?
C9 C10 C41 117.9(11) . . ?
C10 C9 C8 125.2(11) . . ?
C10 C9 N22 125.7(11) . . ?
N22 C9 C8 109.1(10) . . ?
C9 C8 H17 126.7 . . ?
C7 C8 C9 106.5(11) . . ?
C7 C8 H17 126.7 . . ?
C8 C7 H18 125.3 . . ?
C8 C7 C6 109.5(11) . . ?
C6 C7 H18 125.3 . . ?
C5 C6 C7 125.4(11) . . ?
N22 C6 C7 108.1(10) . . ?
N22 C6 C5 126.1(12) . . ?
C4 C5 C6 121.1(11) . . ?
C4 C5 C35 121.4(11) . . ?
C6 C5 C35 117.5(12) . . ?
C4 C21 Pd1 117.3(9) . . ?
C4 C21 C1 101.2(9) . . ?
C4 C21 C25 112.9(10) . . ?
C1 C21 Pd1 115.8(8) . . ?
C1 C21 C25 110.5(11) . . ?
C25 C21 Pd1 99.5(6) . . ?
C19 N24 Pd1 128.7(8) . . ?
C16 N24 Pd1 125.3(8) . . ?
C16 N24 C19 105.2(10) . . ?
C14 N23 Pd1 125.2(8) . . ?
C14 N23 C11 107.3(10) . . ?
C11 N23 Pd1 127.2(8) . . ?
C9 N22 Pd1 126.1(8) . . ?
C6 N22 Pd1 126.6(8) . . ?
C6 N22 C9 106.8(10) . . ?
C3 O32 C33 118.3(11) . . ?
O32 C33 H26A 110.7 . . ?
O32 C33 H26B 110.7 . . ?
O32 C33 C34 105.3(12) . . ?
H26A C33 H26B 108.8 . . ?
C34 C33 H26A 110.7 . . ?
C34 C33 H26B 110.7 . . ?
C33 C34 H27A 109.5 . . ?
C33 C34 H27B 109.5 . . ?
C33 C34 H27C 109.5 . . ?
H27A C34 H27B 109.5 . . ?
H27A C34 H27C 109.5 . . ?
H27B C34 H27C 109.5 . . ?
C21 C25 H28 107.1 . . ?
C21 C25 C26 112.4(10) . . ?
C26 C25 H28 107.1 . . ?
C29 C25 C21 117.4(11) . . ?
C29 C25 H28 107.1 . . ?
C29 C25 C26 105.3(10) . . ?
C28 C26 C25 115.0(14) . . ?
O27 C26 C25 119.6(15) . . ?
O27 C26 C28 125.3(16) . . ?
C26 C28 H30A 109.5 . . ?
C26 C28 H30B 109.5 . . ?
C26 C28 H30C 109.5 . . ?
H30A C28 H30B 109.5 . . ?
H30A C28 H30C 109.5 . . ?
H30B C28 H30C 109.5 . . ?
O30 C29 C25 120.8(12) . . ?
O30 C29 C31 121.4(14) . . ?
C31 C29 C25 117.6(12) . . ?
C29 C31 H34A 109.5 . . ?
C29 C31 H34B 109.5 . . ?
C29 C31 H34C 109.5 . . ?
H34A C31 H34B 109.5 . . ?
H34A C31 H34C 109.5 . . ?
H34B C31 H34C 109.5 . . ?
C58 C53 C20 119.7(11) . . ?
C54 C53 C20 122.5(12) . . ?
C54 C53 C58 117.7(12) . . ?
C53 C58 H36 119.4 . . ?
C57 C58 C53 121.2(13) . . ?
C57 C58 H36 119.4 . . ?
C58 C57 H37 120.7 . . ?
C56 C57 C58 118.7(14) . . ?
C56 C57 H37 120.7 . . ?
C57 C56 H38 119.2 . . ?
C55 C56 C57 121.6(13) . . ?
C55 C56 H38 119.2 . . ?
C56 C55 H39 120.5 . . ?
C56 C55 C54 119.1(13) . . ?
C54 C55 H39 120.5 . . ?
C53 C54 C55 121.7(14) . . ?
C53 C54 H40 119.2 . . ?
C55 C54 H40 119.2 . . ?
C40 C35 C5 119.4(13) . . ?
C40 C35 C36 121.0(12) . . ?
C36 C35 C5 119.5(14) . . ?
C35 C40 H42 120.8 . . ?
C39 C40 C35 118.4(15) . . ?
C39 C40 H42 120.8 . . ?
C40 C39 H43 119.5 . . ?
C40 C39 C38 120.9(16) . . ?
C38 C39 H43 119.5 . . ?
C39 C38 H44 119.7 . . ?
C37 C38 C39 120.6(15) . . ?
C37 C38 H44 119.7 . . ?
C38 C37 H45 120.0 . . ?
C36 C37 C38 120.0(16) . . ?
C36 C37 H45 120.0 . . ?
C35 C36 H46 120.5 . . ?
C37 C36 C35 119.0(16) . . ?
C37 C36 H46 120.5 . . ?
C42 C41 C10 118.2(11) . . ?
C46 C41 C10 123.6(12) . . ?
C46 C41 C42 118.2(12) . . ?
C41 C42 H48 119.5 . . ?
C41 C42 C43 121.0(13) . . ?
C43 C42 H48 119.5 . . ?
C42 C43 H49 121.1 . . ?
C44 C43 C42 117.7(15) . . ?
C44 C43 H49 121.1 . . ?
C43 C44 H50 119.6 . . ?
C45 C44 C43 120.7(13) . . ?
C45 C44 H50 119.6 . . ?
C44 C45 H51 119.6 . . ?
C44 C45 C46 120.8(13) . . ?
C46 C45 H51 119.6 . . ?
C41 C46 C45 121.5(14) . . ?
C41 C46 H52 119.2 . . ?
C45 C46 H52 119.2 . . ?
C52 C47 C15 120.8(13) . . ?
C52 C47 C48 120.1(13) . . ?
C48 C47 C15 119.2(13) . . ?
C47 C52 H54 120.0 . . ?
C47 C52 C51 120.0(16) . . ?
C51 C52 H54 120.0 . . ?
C52 C51 H55 119.7 . . ?
C50 C51 C52 120.7(16) . . ?
C50 C51 H55 119.7 . . ?
C51 C50 H56 120.6 . . ?
C51 C50 C49 118.8(15) . . ?
C49 C50 H56 120.6 . . ?
C50 C49 H57 119.5 . . ?
C48 C49 C50 121.0(17) . . ?
C48 C49 H57 119.5 . . ?
C47 C48 H58 120.4 . . ?
C49 C48 C47 119.2(17) . . ?
C49 C48 H58 120.4 . . ?
Cl2 C2 H3 109.8 . . ?
Cl2 C2 Cl1 114(3) . . ?
Cl2 C2 Cl3 108(3) . . ?
Cl1 C2 H3 109.8 . . ?
Cl1 C2 Cl3 104(3) . . ?
Cl3 C2 H3 109.8 . . ?

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 C21 C25 C26 -159.6(9) . . . . ?
Pd1 C21 C25 C29 78.1(10) . . . . ?
C4 C3 N2 C1 3.1(16) . . . . ?
C4 C3 O32 C33 -178.2(14) . . . . ?
C4 C5 C35 C40 -116.2(16) . . . . ?
C4 C5 C35 C36 60.2(19) . . . . ?
C4 C21 C25 C26 75.3(14) . . . . ?
C4 C21 C25 C29 -47.1(14) . . . . ?
C3 C4 C5 C6 -154.1(13) . . . . ?
C3 C4 C5 C35 25(2) . . . . ?
C3 C4 C21 Pd1 133.4(9) . . . . ?
C3 C4 C21 C1 6.4(13) . . . . ?
C3 C4 C21 C25 -111.8(11) . . . . ?
C3 N2 C1 C20 178.4(13) . . . . ?
C3 N2 C1 C21 1.5(16) . . . . ?
C3 O32 C33 C34 160.3(15) . . . . ?
N2 C3 O32 C33 7(2) . . . . ?
N2 C1 C20 C19 162.0(13) . . . . ?
N2 C1 C20 C53 -15(2) . . . . ?
N2 C1 C21 Pd1 -133.1(10) . . . . ?
N2 C1 C21 C4 -5.1(15) . . . . ?
N2 C1 C21 C25 114.7(12) . . . . ?
C1 C20 C19 C18 171.5(14) . . . . ?
C1 C20 C19 N24 -17.0(19) . . . . ?
C1 C20 C53 C58 -50.0(19) . . . . ?
C1 C20 C53 C54 132.1(14) . . . . ?
C1 C21 C25 C26 -37.3(13) . . . . ?
C1 C21 C25 C29 -159.6(10) . . . . ?
C20 C1 C21 Pd1 50.1(17) . . . . ?
C20 C1 C21 C4 178.1(13) . . . . ?
C20 C1 C21 C25 -62.0(16) . . . . ?
C20 C19 C18 C17 169.6(13) . . . . ?
C20 C19 N24 Pd1 20.8(18) . . . . ?
C20 C19 N24 C16 -169.7(12) . . . . ?
C20 C53 C58 C57 -178.4(13) . . . . ?
C20 C53 C54 C55 179.8(13) . . . . ?
C19 C20 C53 C58 132.5(13) . . . . ?
C19 C20 C53 C54 -45.5(19) . . . . ?
C19 C18 C17 C16 1.7(17) . . . . ?
C18 C19 N24 Pd1 -166.5(9) . . . . ?
C18 C19 N24 C16 3.0(15) . . . . ?
C18 C17 C16 C15 -177.6(13) . . . . ?
C18 C17 C16 N24 0.1(17) . . . . ?
C17 C16 C15 C14 -176.9(13) . . . . ?
C17 C16 C15 C47 4(2) . . . . ?
C17 C16 N24 Pd1 168.0(9) . . . . ?
C17 C16 N24 C19 -1.9(15) . . . . ?
C16 C15 C14 C13 -177.2(13) . . . . ?
C16 C15 C14 N23 8(2) . . . . ?
C16 C15 C47 C52 73.9(19) . . . . ?
C16 C15 C47 C48 -106.4(16) . . . . ?
C15 C16 N24 Pd1 -14.2(19) . . . . ?
C15 C16 N24 C19 175.8(13) . . . . ?
C15 C14 C13 C12 -175.6(13) . . . . ?
C15 C14 N23 Pd1 -10.3(19) . . . . ?
C15 C14 N23 C11 174.6(13) . . . . ?
C15 C47 C52 C51 174.5(14) . . . . ?
C15 C47 C48 C49 -175.3(14) . . . . ?
C14 C15 C47 C52 -105.4(15) . . . . ?
C14 C15 C47 C48 74.3(18) . . . . ?
C14 C13 C12 C11 0.8(15) . . . . ?
C13 C14 N23 Pd1 174.0(8) . . . . ?
C13 C14 N23 C11 -1.1(15) . . . . ?
C13 C12 C11 C10 176.8(14) . . . . ?
C13 C12 C11 N23 -1.4(15) . . . . ?
C12 C11 C10 C9 177.5(14) . . . . ?
C12 C11 C10 C41 -1(2) . . . . ?
C12 C11 N23 Pd1 -173.5(9) . . . . ?
C12 C11 N23 C14 1.6(14) . . . . ?
C11 C10 C9 C8 174.6(14) . . . . ?
C11 C10 C9 N22 -5(2) . . . . ?
C11 C10 C41 C42 118.1(13) . . . . ?
C11 C10 C41 C46 -62.7(18) . . . . ?
C10 C11 N23 Pd1 8.2(18) . . . . ?
C10 C11 N23 C14 -176.8(12) . . . . ?
C10 C9 C8 C7 178.5(14) . . . . ?
C10 C9 N22 Pd1 9.0(19) . . . . ?
C10 C9 N22 C6 -178.3(13) . . . . ?
C10 C41 C42 C43 178.0(12) . . . . ?
C10 C41 C46 C45 180.0(13) . . . . ?
C9 C10 C41 C42 -60.6(17) . . . . ?
C9 C10 C41 C46 118.7(14) . . . . ?
C9 C8 C7 C6 1.1(18) . . . . ?
C8 C9 N22 Pd1 -170.2(9) . . . . ?
C8 C9 N22 C6 2.4(15) . . . . ?
C8 C7 C6 C5 -172.1(15) . . . . ?
C8 C7 C6 N22 0.3(17) . . . . ?
C7 C6 C5 C4 -173.2(14) . . . . ?
C7 C6 C5 C35 7(2) . . . . ?
C7 C6 N22 Pd1 170.9(9) . . . . ?
C7 C6 N22 C9 -1.7(15) . . . . ?
C6 C5 C35 C40 63.2(18) . . . . ?
C6 C5 C35 C36 -120.5(15) . . . . ?
C5 C4 C3 N2 164.5(13) . . . . ?
C5 C4 C3 O32 -11(2) . . . . ?
C5 C4 C21 Pd1 -37.0(18) . . . . ?
C5 C4 C21 C1 -164.1(14) . . . . ?
C5 C4 C21 C25 77.8(17) . . . . ?
C5 C6 N22 Pd1 -17(2) . . . . ?
C5 C6 N22 C9 170.7(13) . . . . ?
C5 C35 C40 C39 178.3(13) . . . . ?
C5 C35 C36 C37 -177.5(13) . . . . ?
C21 C4 C3 N2 -6.4(16) . . . . ?
C21 C4 C3 O32 178.5(13) . . . . ?
C21 C4 C5 C6 15(2) . . . . ?
C21 C4 C5 C35 -166.0(13) . . . . ?
C21 C1 C20 C19 -22(2) . . . . ?
C21 C1 C20 C53 160.9(13) . . . . ?
C21 C25 C26 C28 125.4(15) . . . . ?
C21 C25 C26 O27 -51.0(17) . . . . ?
C21 C25 C29 O30 74.7(18) . . . . ?
C21 C25 C29 C31 -101.0(16) . . . . ?
N24 C19 C18 C17 -2.9(16) . . . . ?
N24 C16 C15 C14 6(2) . . . . ?
N24 C16 C15 C47 -173.6(12) . . . . ?
N23 C14 C13 C12 0.2(16) . . . . ?
N23 C11 C10 C9 -5(2) . . . . ?
N23 C11 C10 C41 177.0(11) . . . . ?
N22 C9 C8 C7 -2.2(17) . . . . ?
N22 C6 C5 C4 16(2) . . . . ?
N22 C6 C5 C35 -163.7(13) . . . . ?
O32 C3 N2 C1 178.2(13) . . . . ?
C26 C25 C29 O30 -51.2(19) . . . . ?
C26 C25 C29 C31 133.1(15) . . . . ?
C29 C25 C26 C28 -105.7(16) . . . . ?
C29 C25 C26 O27 77.9(16) . . . . ?
C53 C20 C19 C18 -11(2) . . . . ?
C53 C20 C19 N24 160.6(12) . . . . ?
C53 C58 C57 C56 0(2) . . . . ?
C58 C53 C54 C55 2(2) . . . . ?
C58 C57 C56 C55 0(2) . . . . ?
C57 C56 C55 C54 2(2) . . . . ?
C56 C55 C54 C53 -2(2) . . . . ?
C54 C53 C58 C57 0(2) . . . . ?
C35 C40 C39 C38 -3(2) . . . . ?
C40 C35 C36 C37 -1(2) . . . . ?
C40 C39 C38 C37 3(2) . . . . ?
C39 C38 C37 C36 -2(2) . . . . ?
C38 C37 C36 C35 1(2) . . . . ?
C36 C35 C40 C39 2(2) . . . . ?
C41 C10 C9 C8 -7(2) . . . . ?
C41 C10 C9 N22 173.9(12) . . . . ?
C41 C42 C43 C44 2(2) . . . . ?
C42 C41 C46 C45 -1(2) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C46 -2(2) . . . . ?
C44 C45 C46 C41 2(2) . . . . ?
C46 C41 C42 C43 -1(2) . . . . ?
C47 C15 C14 C13 2(2) . . . . ?
C47 C15 C14 N23 -173.0(12) . . . . ?
C47 C52 C51 C50 1(3) . . . . ?
C52 C47 C48 C49 4(2) . . . . ?
C52 C51 C50 C49 4(3) . . . . ?
C51 C50 C49 C48 -4(3) . . . . ?
C50 C49 C48 C47 0(3) . . . . ?
C48 C47 C52 C51 -5(2) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT342_pd1                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02056 Ang.  
RESPONSE: Weak diffraction, especially at higher angles; this structure 
shows considerable disorder of the solvent.The final model is therefore 
low precision. But the final structure gives valuable chemical information.
;
_vrf_PLAT972_pd1                 
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From Pd1            -2.53 eA-3  
RESPONSE: This density residual is very close to the metal (Pd) that has a high 
electron density, so it makes no sense. Furthermore, this diffracted crystal is of 
medium quality; however, these are the best crystals that we have been able to obtain.
;
_vrf_PLAT973_pd1                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd1       2.00 eA-3  
RESPONSE: This density residual is very close to the metal (Pd) that has a high 
electron density, so it makes no sense. Furthermore, this diffracted crystal is of 
medium quality; however, these are the best crystals that we have been able to obtain.
;
# start Validation Reply Form
_vrf_THETM01_pd1                 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Weak diffraction, especially at higher angles; this structure 
shows considerable disorder of the solvent.
;
####################################################################### 
# 
# 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_cu_egrhgrhr_0m
_database_code_depnum_ccdc_archive 'CCDC 2529281'
loop_
_audit_author_name
_audit_author_address
'Huang Jieqing'
;South China normal university
China
;
_audit_update_record             
;
2026-02-06 deposited with the CCDC.	2026-05-07 downloaded from the CCDC.
;
_audit_creation_date             2025-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H18 F20 N4 O3 Pd, C2 H6, C, N'
_chemical_formula_sum            'C55 H24 F20 N4 O3 Pd'
_chemical_formula_weight         1275.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      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                   13.0937(6)
_cell_length_b                   13.6141(6)
_cell_length_c                   15.2325(7)
_cell_angle_alpha                105.165(2)
_cell_angle_beta                 106.252(2)
_cell_angle_gamma                93.443(3)
_cell_volume                     2489.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9729
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.415
_cell_measurement_theta_min      3.399
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4223
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1694 before and 0.1087 after correction.
The Ratio of minimum to maximum transmission is 0.5607.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             1264
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33593
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.399
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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           1.1
_diffrn_source_power             0.05500000000000001
_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                7804
_reflns_number_total             8713
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.072
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         8713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0729
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1572P)²+2.6107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2110
_refine_ls_wR_factor_ref         0.2173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H13(0.035) H25(0.033) H12(0.037) H8(0.036) H7(0.038) H17(0.039)
 H18(0.037) H29A(0.058) H29B(0.058) H29C(0.058) H60A(0.092) H60B(0.092)
 H60C(0.092) H33A(0.063) H33B(0.063) H27A(0.077) H27B(0.077) H27C(0.077)
 H34A(0.098) H34B(0.098) H34C(0.098) H59A(0.136) H59B(0.136) H59C(0.136)
 Fixed X: H13(0.811237) H25(0.460251) H12(0.656354) H8(0.249005) H7(0.143684)
 H17(0.865404) H18(0.767858) H29A(0.378108) H29B(0.480925) H29C(0.409077)
 H60A(0.053425) H60B(-0.020513) H60C(-0.048554) H33A(0.27671) H33B(0.322702)
 H27A(0.274978) H27B(0.328745) H27C(0.402294) H34A(0.152089) H34B(0.15066)
 H34C(0.098479) H59A(0.147486) H59B(0.055806) H59C(0.056671)
 Fixed Y: H13(0.694601) H25(0.620158) H12(0.721939) H8(0.761034) H7(0.800459)
 H17(0.665934) H18(0.711243) H29A(0.530522) H29B(0.572136) H29C(0.46507)
 H60A(0.448135) H60B(0.520358) H60C(0.397962) H33A(0.934237) H33B(1.041491)
 H27A(0.504846) H27B(0.466773) H27C(0.52953) H34A(1.044447) H34B(1.077404)
 H34C(0.964175) H59A(0.468958) H59B(0.391474) H59C(0.513007)
 Fixed Z: H13(0.758043) H25(0.298743) H12(0.822418) H8(0.672413) H7(0.526072)
 H17(0.418341) H18(0.274573) H29A(0.467502) H29B(0.443435) H29C(0.377298)
 H60A(0.069102) H60B(0.11657) H60C(0.088783) H33A(0.120967) H33B(0.203913)
 H27A(0.070509) H27B(0.161554) H27C(0.120652) H34A(0.089141) H34B(0.197589)
 H34C(0.129357) H59A(0.20338) H59B(0.211175) H59C(0.24803)
;
_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 0.51769(3) 0.76742(2) 0.48474(2) 0.02279(18) Uani 1 1 d . . . . .
F20 F 0.6511(3) 0.9972(2) 0.2950(2) 0.0357(7) Uani 1 1 d . . . . .
F11 F 0.9607(3) 0.8194(3) 0.7014(2) 0.0406(8) Uani 1 1 d . . . . .
F16 F 0.5724(3) 0.6496(2) 0.1086(2) 0.0431(8) Uani 1 1 d . . . . .
F19 F 0.7262(3) 1.0468(3) 0.1620(3) 0.0422(8) Uani 1 1 d . . . . .
F15 F 0.7932(3) 0.4927(2) 0.4939(2) 0.0376(7) Uani 1 1 d . . . . .
F1 F 0.2398(3) 1.0279(3) 0.5119(2) 0.0425(8) Uani 1 1 d . . . . .
F2 F 0.0558(3) 1.1120(3) 0.4752(3) 0.0438(8) Uani 1 1 d . . . . .
F17 F 0.6457(3) 0.7007(3) -0.0240(2) 0.0465(9) Uani 1 1 d . . . . .
F6 F 0.4846(3) 0.9124(2) 0.8545(2) 0.0396(8) Uani 1 1 d . . . . .
F7 F 0.4213(3) 0.8883(3) 1.0029(2) 0.0515(9) Uani 1 1 d . . . . .
F12 F 1.1390(3) 0.7382(3) 0.7680(3) 0.0481(9) Uani 1 1 d . . . . .
F14 F 0.9683(3) 0.4108(3) 0.5665(3) 0.0503(9) Uani 1 1 d . . . . .
F18 F 0.7218(3) 0.8989(3) 0.0013(3) 0.0485(9) Uani 1 1 d . . . . .
F10 F 0.3984(3) 0.5551(3) 0.7060(3) 0.0468(9) Uani 1 1 d . . . . .
F3 F -0.1164(3) 1.0112(3) 0.3254(3) 0.0492(9) Uani 1 1 d . . . . .
F13 F 1.1426(3) 0.5337(3) 0.7020(3) 0.0551(10) Uani 1 1 d . . . . .
N24 N 0.6429(3) 0.7455(3) 0.4312(3) 0.0244(8) Uani 1 1 d . . . . .
F8 F 0.3501(3) 0.6979(4) 1.0045(3) 0.0574(11) Uani 1 1 d . . . . .
F4 F -0.1080(3) 0.8221(3) 0.2131(3) 0.0534(10) Uani 1 1 d . . . . .
F5 F 0.0742(3) 0.7361(3) 0.2503(3) 0.0532(10) Uani 1 1 d . . . . .
F9 F 0.3408(4) 0.5311(3) 0.8564(3) 0.0561(10) Uani 1 1 d . . . . .
O30 O 0.2537(3) 0.6732(3) 0.1692(3) 0.0432(10) Uani 1 1 d . . . . .
O31 O 0.2421(3) 0.5859(3) 0.3409(3) 0.0421(9) Uani 1 1 d . . . . .
N22 N 0.3905(3) 0.7847(3) 0.5352(3) 0.0261(9) Uani 1 1 d . . . . .
N23 N 0.6071(3) 0.7426(3) 0.6105(3) 0.0237(8) Uani 1 1 d . . . . .
O32 O 0.2535(3) 0.9319(3) 0.2480(3) 0.0437(10) Uani 1 1 d . . . . .
C21 C 0.4232(4) 0.7692(4) 0.3523(3) 0.0258(10) Uani 1 1 d . . . . .
C16 C 0.7363(4) 0.7103(4) 0.4736(4) 0.0268(10) Uani 1 1 d . . . . .
N2 N 0.4164(4) 0.8755(3) 0.2498(3) 0.0334(10) Uani 1 1 d . . . . .
C10 C 0.4663(4) 0.7493(4) 0.6888(4) 0.0259(10) Uani 1 1 d . . . . .
C1 C 0.4771(4) 0.8131(4) 0.2946(4) 0.0271(10) Uani 1 1 d . . . . .
C14 C 0.7090(4) 0.7208(4) 0.6311(4) 0.0253(10) Uani 1 1 d . . . . .
C9 C 0.3830(4) 0.7667(4) 0.6180(4) 0.0260(10) Uani 1 1 d . . . . .
C15 C 0.7678(4) 0.7010(4) 0.5656(4) 0.0271(10) Uani 1 1 d . . . . .
C19 C 0.6486(4) 0.7515(4) 0.3445(4) 0.0264(10) Uani 1 1 d . . . . .
C4 C 0.3298(4) 0.8253(4) 0.3483(4) 0.0279(10) Uani 1 1 d . . . . .
C54 C 0.6097(4) 0.7491(4) 0.1232(4) 0.0304(11) Uani 1 1 d . . . . .
C11 C 0.5731(4) 0.7430(4) 0.6875(4) 0.0271(10) Uani 1 1 d . . . . .
C26 C 0.3188(5) 0.6209(4) 0.1964(4) 0.0339(12) Uani 1 1 d . . . . .
C13 C 0.7431(4) 0.7094(4) 0.7262(4) 0.0295(11) Uani 1 1 d . . . . .
H13 H 0.811237 0.694601 0.758043 0.035 Uiso 1 1 calc R U . . .
C25 C 0.3918(4) 0.6483(4) 0.3003(4) 0.0273(10) Uani 1 1 d . . . . .
H25 H 0.460251 0.620158 0.298743 0.033 Uiso 1 1 calc R U . . .
C41 C 0.4401(4) 0.7342(4) 0.7747(4) 0.0275(10) Uani 1 1 d . . . . .
C5 C 0.2640(4) 0.8324(4) 0.4035(4) 0.0267(10) Uani 1 1 d . . . . .
C20 C 0.5747(4) 0.7928(4) 0.2827(4) 0.0268(10) Uani 1 1 d . . . . .
C47 C 0.8705(4) 0.6579(4) 0.5967(4) 0.0289(11) Uani 1 1 d . . . . .
C40 C 0.0717(5) 0.8298(4) 0.3058(4) 0.0346(12) Uani 1 1 d . . . . .
C37 C 0.0622(4) 1.0195(4) 0.4187(4) 0.0310(11) Uani 1 1 d . . . . .
C35 C 0.1630(4) 0.8796(4) 0.3818(4) 0.0295(11) Uani 1 1 d . . . . .
C51 C 0.9674(5) 0.5128(5) 0.5985(4) 0.0371(12) Uani 1 1 d . . . . .
C12 C 0.6585(4) 0.7240(4) 0.7611(4) 0.0309(11) Uani 1 1 d . . . . .
H12 H 0.656354 0.721939 0.822418 0.037 Uiso 1 1 calc R U . . .
C52 C 0.8767(4) 0.5549(4) 0.5628(4) 0.0301(11) Uani 1 1 d . . . . .
C8 C 0.2750(4) 0.7713(4) 0.6227(4) 0.0297(11) Uani 1 1 d . . . . .
H8 H 0.249005 0.761034 0.672413 0.036 Uiso 1 1 calc R U . . .
C53 C 0.6094(4) 0.8222(4) 0.2062(4) 0.0257(10) Uani 1 1 d . . . . .
C6 C 0.2901(4) 0.8028(4) 0.4893(4) 0.0275(10) Uani 1 1 d . . . . .
C7 C 0.2177(4) 0.7930(4) 0.5432(4) 0.0314(11) Uani 1 1 d . . . . .
H7 H 0.143684 0.800459 0.526072 0.038 Uiso 1 1 calc R U . . .
C17 C 0.7984(4) 0.6915(4) 0.4079(4) 0.0326(11) Uani 1 1 d . . . . .
H17 H 0.865404 0.665934 0.418341 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7456(4) 0.7161(4) 0.3296(4) 0.0309(11) Uani 1 1 d . . . . .
H18 H 0.767858 0.711243 0.274573 0.037 Uiso 1 1 calc R U . . .
C29 C 0.4077(5) 0.5346(4) 0.4159(4) 0.0384(13) Uani 1 1 d . . . . .
H29A H 0.378108 0.530522 0.467502 0.058 Uiso 1 1 calc R U . . .
H29B H 0.480925 0.572136 0.443435 0.058 Uiso 1 1 calc R U . . .
H29C H 0.409077 0.465070 0.377298 0.058 Uiso 1 1 calc R U . . .
C49 C 1.0521(4) 0.6774(5) 0.7001(4) 0.0368(13) Uani 1 1 d . . . . .
C44 C 0.3794(5) 0.7101(5) 0.9302(4) 0.0401(14) Uani 1 1 d . . . . .
C48 C 0.9624(4) 0.7191(4) 0.6663(4) 0.0303(11) Uani 1 1 d . . . . .
C55 C 0.6467(5) 0.7741(4) 0.0549(4) 0.0321(12) Uani 1 1 d . . . . .
C36 C 0.1548(4) 0.9756(4) 0.4378(4) 0.0293(11) Uani 1 1 d . . . . .
C3 C 0.3309(5) 0.8807(4) 0.2797(4) 0.0358(12) Uani 1 1 d . . . . .
C50 C 1.0558(5) 0.5743(5) 0.6669(4) 0.0392(13) Uani 1 1 d . . . . .
C28 C 0.3385(5) 0.5902(4) 0.3539(4) 0.0314(11) Uani 1 1 d . . . . .
C43 C 0.4155(5) 0.8061(5) 0.9295(4) 0.0353(12) Uani 1 1 d . . . . .
C58 C 0.6465(4) 0.9221(4) 0.2155(4) 0.0285(11) Uani 1 1 d . . . . .
C45 C 0.3747(5) 0.6251(5) 0.8551(4) 0.0390(13) Uani 1 1 d . . . . .
C46 C 0.4052(5) 0.6383(4) 0.7783(4) 0.0326(11) Uani 1 1 d . . . . .
C39 C -0.0211(4) 0.8732(5) 0.2869(4) 0.0375(13) Uani 1 1 d . . . . .
C42 C 0.4471(4) 0.8180(4) 0.8532(4) 0.0315(11) Uani 1 1 d . . . . .
C57 C 0.6866(4) 0.9495(4) 0.1490(4) 0.0316(11) Uani 1 1 d . . . . .
C56 C 0.6848(5) 0.8734(5) 0.0671(4) 0.0362(12) Uani 1 1 d . . . . .
C38 C -0.0262(4) 0.9681(5) 0.3424(4) 0.0350(12) Uani 1 1 d . . . . .
C60 C 0.0099(8) 0.4559(6) 0.1127(4) 0.061(2) Uani 1 1 d . . . . .
H60A H 0.053425 0.448135 0.069102 0.092 Uiso 1 1 calc R U . . .
H60B H -0.020513 0.520358 0.116570 0.092 Uiso 1 1 calc R U . . .
H60C H -0.048554 0.397962 0.088783 0.092 Uiso 1 1 calc R U . . .
C33 C 0.2633(6) 0.9832(6) 0.1759(5) 0.0522(17) Uani 1 1 d . . . . .
H33A H 0.276710 0.934237 0.120967 0.063 Uiso 1 1 calc R U . . .
H33B H 0.322702 1.041491 0.203913 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3324(6) 0.5219(5) 0.1317(5) 0.0516(16) Uani 1 1 d . . . . .
H27A H 0.274978 0.504846 0.070509 0.077 Uiso 1 1 calc R U . . .
H27B H 0.328745 0.466773 0.161554 0.077 Uiso 1 1 calc R U . . .
H27C H 0.402294 0.529530 0.120652 0.077 Uiso 1 1 calc R U . . .
C61 C 0.0810(7) 0.2919(9) -0.0065(6) 0.083(3) Uani 1 1 d . . . . .
N62 N -0.0777(13) 0.2447(9) 0.0495(6) 0.136(5) Uani 1 1 d . . . . .
C34 C 0.1569(7) 1.0206(7) 0.1453(6) 0.065(2) Uani 1 1 d . . . . .
H34A H 0.152089 1.044447 0.089141 0.098 Uiso 1 1 calc R U . . .
H34B H 0.150660 1.077404 0.197589 0.098 Uiso 1 1 calc R U . . .
H34C H 0.098479 0.964175 0.129357 0.098 Uiso 1 1 calc R U . . .
C59 C 0.0716(9) 0.4574(9) 0.1996(8) 0.091(3) Uani 1 1 d . . . . .
H59A H 0.147486 0.468958 0.203380 0.136 Uiso 1 1 calc R U . . .
H59B H 0.055806 0.391474 0.211175 0.136 Uiso 1 1 calc R U . . .
H59C H 0.056671 0.513007 0.248030 0.136 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 N24 2.030(4) . ?
Pd1 N22 2.022(4) . ?
Pd1 N23 2.070(4) . ?
Pd1 C21 2.057(5) . ?
F20 C58 1.348(6) . ?
F11 C48 1.334(6) . ?
F16 C54 1.351(6) . ?
F19 C57 1.335(6) . ?
F15 C52 1.340(7) . ?
F1 C36 1.343(6) . ?
F2 C37 1.349(6) . ?
F17 C55 1.343(6) . ?
F6 C42 1.341(7) . ?
F7 C43 1.340(7) . ?
F12 C49 1.352(7) . ?
F14 C51 1.348(7) . ?
F18 C56 1.339(6) . ?
F10 C46 1.336(7) . ?
F3 C38 1.340(6) . ?
F13 C50 1.332(7) . ?
N24 C16 1.390(7) . ?
N24 C19 1.366(6) . ?
F8 C44 1.337(7) . ?
F4 C39 1.350(7) . ?
F5 C40 1.342(7) . ?
F9 C45 1.336(7) . ?
O30 C26 1.197(7) . ?
O31 C28 1.216(7) . ?
N22 C9 1.373(7) . ?
N22 C6 1.376(7) . ?
N23 C14 1.352(7) . ?
N23 C11 1.365(6) . ?
O32 C3 1.316(7) . ?
O32 C33 1.477(8) . ?
C21 C1 1.483(7) . ?
C21 C4 1.475(7) . ?
C21 C25 1.600(7) . ?
C16 C15 1.388(8) . ?
C16 C17 1.442(7) . ?
N2 C1 1.378(7) . ?
N2 C3 1.322(8) . ?
C10 C9 1.384(8) . ?
C10 C11 1.410(8) . ?
C10 C41 1.503(7) . ?
C1 C20 1.375(8) . ?
C14 C15 1.406(7) . ?
C14 C13 1.443(7) . ?
C9 C8 1.441(7) . ?
C15 C47 1.504(7) . ?
C19 C20 1.403(7) . ?
C19 C18 1.441(7) . ?
C4 C5 1.353(8) . ?
C4 C3 1.442(8) . ?
C54 C53 1.389(7) . ?
C54 C55 1.372(8) . ?
C11 C12 1.435(8) . ?
C26 C25 1.537(7) . ?
C26 C27 1.500(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.361(8) . ?
C25 H25 1.0000 . ?
C25 C28 1.539(7) . ?
C41 C46 1.376(8) . ?
C41 C42 1.397(7) . ?
C5 C35 1.496(7) . ?
C5 C6 1.426(8) . ?
C20 C53 1.498(7) . ?
C47 C52 1.377(8) . ?
C47 C48 1.403(8) . ?
C40 C35 1.395(8) . ?
C40 C39 1.374(8) . ?
C37 C36 1.376(8) . ?
C37 C38 1.381(8) . ?
C35 C36 1.390(7) . ?
C51 C52 1.385(8) . ?
C51 C50 1.371(9) . ?
C12 H12 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.350(8) . ?
C53 C58 1.373(7) . ?
C6 C7 1.437(7) . ?
C7 H7 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.337(8) . ?
C18 H18 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C28 1.504(8) . ?
C49 C48 1.365(8) . ?
C49 C50 1.370(9) . ?
C44 C43 1.365(9) . ?
C44 C45 1.382(9) . ?
C55 C56 1.360(9) . ?
C43 C42 1.382(8) . ?
C58 C57 1.384(8) . ?
C45 C46 1.387(8) . ?
C39 C38 1.363(8) . ?
C57 C56 1.391(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 C59 1.339(12) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.504(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
N24 Pd1 N23 90.31(17) . . ?
N24 Pd1 C21 88.97(19) . . ?
N22 Pd1 N24 178.11(15) . . ?
N22 Pd1 N23 90.22(17) . . ?
N22 Pd1 C21 90.24(19) . . ?
C21 Pd1 N23 171.66(17) . . ?
C16 N24 Pd1 125.0(3) . . ?
C19 N24 Pd1 127.9(3) . . ?
C19 N24 C16 106.7(4) . . ?
C9 N22 Pd1 126.0(3) . . ?
C9 N22 C6 105.7(4) . . ?
C6 N22 Pd1 127.8(3) . . ?
C14 N23 Pd1 126.6(3) . . ?
C14 N23 C11 107.2(4) . . ?
C11 N23 Pd1 126.2(3) . . ?
C3 O32 C33 118.2(5) . . ?
C1 C21 Pd1 116.7(4) . . ?
C1 C21 C25 106.9(4) . . ?
C4 C21 Pd1 117.6(3) . . ?
C4 C21 C1 101.8(4) . . ?
C4 C21 C25 113.8(4) . . ?
C25 C21 Pd1 100.0(3) . . ?
N24 C16 C17 108.2(4) . . ?
C15 C16 N24 126.1(5) . . ?
C15 C16 C17 125.6(5) . . ?
C3 N2 C1 105.8(4) . . ?
C9 C10 C11 126.3(5) . . ?
C9 C10 C41 116.8(5) . . ?
C11 C10 C41 116.9(5) . . ?
N2 C1 C21 112.5(5) . . ?
C20 C1 C21 125.3(5) . . ?
C20 C1 N2 122.2(5) . . ?
N23 C14 C15 124.6(5) . . ?
N23 C14 C13 109.8(4) . . ?
C15 C14 C13 125.2(5) . . ?
N22 C9 C10 126.0(5) . . ?
N22 C9 C8 110.1(4) . . ?
C10 C9 C8 123.9(5) . . ?
C16 C15 C14 126.3(5) . . ?
C16 C15 C47 117.6(5) . . ?
C14 C15 C47 115.9(4) . . ?
N24 C19 C20 124.9(5) . . ?
N24 C19 C18 109.7(4) . . ?
C20 C19 C18 125.3(5) . . ?
C5 C4 C21 128.0(5) . . ?
C5 C4 C3 127.0(5) . . ?
C3 C4 C21 104.7(5) . . ?
F16 C54 C53 119.4(5) . . ?
F16 C54 C55 118.2(5) . . ?
C55 C54 C53 122.4(5) . . ?
N23 C11 C10 124.3(5) . . ?
N23 C11 C12 109.6(5) . . ?
C10 C11 C12 125.7(5) . . ?
O30 C26 C25 122.6(5) . . ?
O30 C26 C27 122.2(5) . . ?
C27 C26 C25 115.2(5) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 C14 106.5(5) . . ?
C12 C13 H13 126.8 . . ?
C21 C25 H25 106.9 . . ?
C26 C25 C21 114.1(4) . . ?
C26 C25 H25 106.9 . . ?
C26 C25 C28 108.0(4) . . ?
C28 C25 C21 113.5(4) . . ?
C28 C25 H25 106.9 . . ?
C46 C41 C10 121.7(5) . . ?
C46 C41 C42 117.4(5) . . ?
C42 C41 C10 120.9(5) . . ?
C4 C5 C35 121.7(5) . . ?
C4 C5 C6 122.4(5) . . ?
C6 C5 C35 115.8(5) . . ?
C1 C20 C19 122.4(5) . . ?
C1 C20 C53 120.1(5) . . ?
C19 C20 C53 117.3(5) . . ?
C52 C47 C15 121.4(5) . . ?
C52 C47 C48 116.8(5) . . ?
C48 C47 C15 121.7(5) . . ?
F5 C40 C35 118.9(5) . . ?
F5 C40 C39 119.1(5) . . ?
C39 C40 C35 122.0(5) . . ?
F2 C37 C36 120.7(5) . . ?
F2 C37 C38 119.2(5) . . ?
C36 C37 C38 120.1(5) . . ?
C40 C35 C5 122.4(5) . . ?
C36 C35 C5 121.4(5) . . ?
C36 C35 C40 116.2(5) . . ?
F14 C51 C52 119.8(5) . . ?
F14 C51 C50 119.9(5) . . ?
C50 C51 C52 120.2(5) . . ?
C11 C12 H12 126.6 . . ?
C13 C12 C11 106.9(5) . . ?
C13 C12 H12 126.6 . . ?
F15 C52 C47 119.9(5) . . ?
F15 C52 C51 118.4(5) . . ?
C47 C52 C51 121.7(5) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 C9 107.0(5) . . ?
C7 C8 H8 126.5 . . ?
C54 C53 C20 121.7(5) . . ?
C58 C53 C54 116.3(5) . . ?
C58 C53 C20 122.0(5) . . ?
N22 C6 C5 124.5(5) . . ?
N22 C6 C7 110.2(5) . . ?
C5 C6 C7 125.3(5) . . ?
C8 C7 C6 107.0(5) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C16 C17 H17 125.9 . . ?
C18 C17 C16 108.2(5) . . ?
C18 C17 H17 125.9 . . ?
C19 C18 H18 126.4 . . ?
C17 C18 C19 107.1(5) . . ?
C17 C18 H18 126.4 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
F12 C49 C48 119.8(6) . . ?
F12 C49 C50 119.0(5) . . ?
C48 C49 C50 121.1(5) . . ?
F8 C44 C43 120.0(6) . . ?
F8 C44 C45 119.7(6) . . ?
C43 C44 C45 120.3(5) . . ?
F11 C48 C47 119.1(5) . . ?
F11 C48 C49 119.6(5) . . ?
C49 C48 C47 121.2(5) . . ?
F17 C55 C54 120.3(5) . . ?
F17 C55 C56 119.8(5) . . ?
C56 C55 C54 119.9(5) . . ?
F1 C36 C37 118.7(5) . . ?
F1 C36 C35 119.4(5) . . ?
C37 C36 C35 121.9(5) . . ?
O32 C3 N2 121.9(5) . . ?
O32 C3 C4 123.7(5) . . ?
N2 C3 C4 114.4(5) . . ?
F13 C50 C51 120.3(6) . . ?
F13 C50 C49 120.8(6) . . ?
C49 C50 C51 118.9(5) . . ?
O31 C28 C25 119.5(5) . . ?
O31 C28 C29 122.5(5) . . ?
C29 C28 C25 117.9(5) . . ?
F7 C43 C44 120.3(5) . . ?
F7 C43 C42 120.0(6) . . ?
C44 C43 C42 119.7(5) . . ?
F20 C58 C53 119.9(5) . . ?
F20 C58 C57 117.2(5) . . ?
C53 C58 C57 122.8(5) . . ?
F9 C45 C44 120.3(5) . . ?
F9 C45 C46 120.3(6) . . ?
C44 C45 C46 119.4(5) . . ?
F10 C46 C41 120.1(5) . . ?
F10 C46 C45 118.2(5) . . ?
C41 C46 C45 121.7(5) . . ?
F4 C39 C40 120.2(5) . . ?
F4 C39 C38 119.4(5) . . ?
C38 C39 C40 120.4(5) . . ?
F6 C42 C41 119.5(5) . . ?
F6 C42 C43 119.0(5) . . ?
C43 C42 C41 121.5(5) . . ?
F19 C57 C58 121.4(5) . . ?
F19 C57 C56 120.0(5) . . ?
C58 C57 C56 118.6(5) . . ?
F18 C56 C55 120.6(5) . . ?
F18 C56 C57 119.4(5) . . ?
C55 C56 C57 120.0(5) . . ?
F3 C38 C37 119.5(5) . . ?
F3 C38 C39 121.2(5) . . ?
C39 C38 C37 119.3(5) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
O32 C33 H33A 110.8 . . ?
O32 C33 H33B 110.8 . . ?
O32 C33 C34 104.7(6) . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 H33A 110.8 . . ?
C34 C33 H33B 110.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 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 N24 C16 C15 -11.5(7) . . . . ?
Pd1 N24 C16 C17 172.1(3) . . . . ?
Pd1 N24 C19 C20 12.3(7) . . . . ?
Pd1 N24 C19 C18 -171.8(3) . . . . ?
Pd1 N22 C9 C10 10.7(7) . . . . ?
Pd1 N22 C9 C8 -170.9(3) . . . . ?
Pd1 N22 C6 C5 -12.8(7) . . . . ?
Pd1 N22 C6 C7 170.4(3) . . . . ?
Pd1 N23 C14 C15 -6.9(7) . . . . ?
Pd1 N23 C14 C13 179.7(3) . . . . ?
Pd1 N23 C11 C10 7.5(7) . . . . ?
Pd1 N23 C11 C12 -179.3(3) . . . . ?
Pd1 C21 C1 N2 -137.5(4) . . . . ?
Pd1 C21 C1 C20 44.6(6) . . . . ?
Pd1 C21 C4 C5 -36.6(7) . . . . ?
Pd1 C21 C4 C3 137.2(4) . . . . ?
Pd1 C21 C25 C26 179.9(4) . . . . ?
Pd1 C21 C25 C28 55.7(5) . . . . ?
F20 C58 C57 F19 -1.4(8) . . . . ?
F20 C58 C57 C56 178.8(5) . . . . ?
F16 C54 C53 C20 3.6(8) . . . . ?
F16 C54 C53 C58 -178.8(5) . . . . ?
F16 C54 C55 F17 -0.2(8) . . . . ?
F16 C54 C55 C56 180.0(5) . . . . ?
F19 C57 C56 F18 -0.8(8) . . . . ?
F19 C57 C56 C55 178.6(5) . . . . ?
F2 C37 C36 F1 -2.0(8) . . . . ?
F2 C37 C36 C35 178.9(5) . . . . ?
F2 C37 C38 F3 0.4(8) . . . . ?
F2 C37 C38 C39 -178.1(5) . . . . ?
F17 C55 C56 F18 -0.2(8) . . . . ?
F17 C55 C56 C57 -179.6(5) . . . . ?
F7 C43 C42 F6 0.9(8) . . . . ?
F7 C43 C42 C41 -178.7(5) . . . . ?
F12 C49 C48 F11 -0.9(8) . . . . ?
F12 C49 C48 C47 -179.1(5) . . . . ?
F12 C49 C50 F13 1.4(8) . . . . ?
F12 C49 C50 C51 179.5(5) . . . . ?
F14 C51 C52 F15 -2.7(8) . . . . ?
F14 C51 C52 C47 176.9(5) . . . . ?
F14 C51 C50 F13 -0.2(8) . . . . ?
F14 C51 C50 C49 -178.4(5) . . . . ?
N24 C16 C15 C14 3.1(9) . . . . ?
N24 C16 C15 C47 178.1(5) . . . . ?
N24 C16 C17 C18 1.1(6) . . . . ?
N24 C19 C20 C1 -13.2(8) . . . . ?
N24 C19 C20 C53 162.2(5) . . . . ?
N24 C19 C18 C17 -1.4(6) . . . . ?
F8 C44 C43 F7 -0.3(9) . . . . ?
F8 C44 C43 C42 179.1(5) . . . . ?
F8 C44 C45 F9 0.2(9) . . . . ?
F8 C44 C45 C46 180.0(5) . . . . ?
F4 C39 C38 F3 0.4(9) . . . . ?
F4 C39 C38 C37 178.9(5) . . . . ?
F5 C40 C35 C5 0.4(8) . . . . ?
F5 C40 C35 C36 -178.7(5) . . . . ?
F5 C40 C39 F4 -0.3(9) . . . . ?
F5 C40 C39 C38 179.5(5) . . . . ?
F9 C45 C46 F10 0.7(9) . . . . ?
F9 C45 C46 C41 179.8(5) . . . . ?
O30 C26 C25 C21 -32.0(7) . . . . ?
O30 C26 C25 C28 95.2(6) . . . . ?
N22 C9 C8 C7 -0.6(6) . . . . ?
N22 C6 C7 C8 1.4(6) . . . . ?
N23 C14 C15 C16 6.9(8) . . . . ?
N23 C14 C15 C47 -168.2(5) . . . . ?
N23 C14 C13 C12 0.6(6) . . . . ?
N23 C11 C12 C13 -1.6(6) . . . . ?
C21 C1 C20 C19 -18.4(8) . . . . ?
C21 C1 C20 C53 166.3(5) . . . . ?
C21 C4 C5 C35 -171.0(5) . . . . ?
C21 C4 C5 C6 13.8(8) . . . . ?
C21 C4 C3 O32 172.5(5) . . . . ?
C21 C4 C3 N2 -7.0(6) . . . . ?
C21 C25 C28 O31 85.0(6) . . . . ?
C21 C25 C28 C29 -99.0(5) . . . . ?
C16 N24 C19 C20 -173.8(5) . . . . ?
C16 N24 C19 C18 2.1(6) . . . . ?
C16 C15 C47 C52 -73.4(7) . . . . ?
C16 C15 C47 C48 110.9(6) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
N2 C1 C20 C19 163.8(5) . . . . ?
N2 C1 C20 C53 -11.5(8) . . . . ?
C10 C9 C8 C7 177.9(5) . . . . ?
C10 C11 C12 C13 171.5(5) . . . . ?
C10 C41 C46 F10 3.0(8) . . . . ?
C10 C41 C46 C45 -176.1(5) . . . . ?
C10 C41 C42 F6 -4.5(8) . . . . ?
C10 C41 C42 C43 175.1(5) . . . . ?
C1 C21 C4 C5 -165.4(5) . . . . ?
C1 C21 C4 C3 8.4(5) . . . . ?
C1 C21 C25 C26 -57.9(6) . . . . ?
C1 C21 C25 C28 177.8(4) . . . . ?
C1 N2 C3 O32 -177.7(5) . . . . ?
C1 N2 C3 C4 1.9(6) . . . . ?
C1 C20 C53 C54 -106.3(6) . . . . ?
C1 C20 C53 C58 76.2(7) . . . . ?
C14 N23 C11 C10 -171.3(5) . . . . ?
C14 N23 C11 C12 1.9(6) . . . . ?
C14 C15 C47 C52 102.2(6) . . . . ?
C14 C15 C47 C48 -73.5(6) . . . . ?
C14 C13 C12 C11 0.6(6) . . . . ?
C9 N22 C6 C5 175.2(5) . . . . ?
C9 N22 C6 C7 -1.7(6) . . . . ?
C9 C10 C11 N23 -7.3(8) . . . . ?
C9 C10 C11 C12 -179.4(5) . . . . ?
C9 C10 C41 C46 89.6(6) . . . . ?
C9 C10 C41 C42 -88.3(6) . . . . ?
C9 C8 C7 C6 -0.5(6) . . . . ?
C15 C16 C17 C18 -175.2(5) . . . . ?
C15 C14 C13 C12 -172.8(5) . . . . ?
C15 C47 C52 F15 6.5(7) . . . . ?
C15 C47 C52 C51 -173.2(5) . . . . ?
C15 C47 C48 F11 -4.1(7) . . . . ?
C15 C47 C48 C49 174.2(5) . . . . ?
C19 N24 C16 C15 174.4(5) . . . . ?
C19 N24 C16 C17 -2.0(6) . . . . ?
C19 C20 C53 C54 78.2(7) . . . . ?
C19 C20 C53 C58 -99.3(6) . . . . ?
C4 C21 C1 N2 -8.1(6) . . . . ?
C4 C21 C1 C20 174.0(5) . . . . ?
C4 C21 C25 C26 53.6(6) . . . . ?
C4 C21 C25 C28 -70.7(6) . . . . ?
C4 C5 C35 C40 73.4(7) . . . . ?
C4 C5 C35 C36 -107.5(6) . . . . ?
C4 C5 C6 N22 13.9(8) . . . . ?
C4 C5 C6 C7 -169.7(5) . . . . ?
C54 C53 C58 F20 -178.5(5) . . . . ?
C54 C53 C58 C57 -2.8(8) . . . . ?
C54 C55 C56 F18 179.6(5) . . . . ?
C54 C55 C56 C57 0.2(8) . . . . ?
C11 N23 C14 C15 171.8(5) . . . . ?
C11 N23 C14 C13 -1.5(6) . . . . ?
C11 C10 C9 N22 -2.5(8) . . . . ?
C11 C10 C9 C8 179.3(5) . . . . ?
C11 C10 C41 C46 -89.6(6) . . . . ?
C11 C10 C41 C42 92.5(6) . . . . ?
C26 C25 C28 O31 -42.5(6) . . . . ?
C26 C25 C28 C29 133.4(5) . . . . ?
C13 C14 C15 C16 179.3(5) . . . . ?
C13 C14 C15 C47 4.2(8) . . . . ?
C25 C21 C1 N2 111.6(5) . . . . ?
C25 C21 C1 C20 -66.3(6) . . . . ?
C25 C21 C4 C5 79.9(7) . . . . ?
C25 C21 C4 C3 -106.3(5) . . . . ?
C41 C10 C9 N22 178.4(5) . . . . ?
C41 C10 C9 C8 0.2(7) . . . . ?
C41 C10 C11 N23 171.8(4) . . . . ?
C41 C10 C11 C12 -0.3(8) . . . . ?
C5 C4 C3 O32 -13.6(9) . . . . ?
C5 C4 C3 N2 166.9(5) . . . . ?
C5 C35 C36 F1 1.1(8) . . . . ?
C5 C35 C36 C37 -179.8(5) . . . . ?
C5 C6 C7 C8 -175.5(5) . . . . ?
C20 C19 C18 C17 174.4(5) . . . . ?
C20 C53 C58 F20 -0.9(8) . . . . ?
C20 C53 C58 C57 174.9(5) . . . . ?
C40 C35 C36 F1 -179.7(5) . . . . ?
C40 C35 C36 C37 -0.6(8) . . . . ?
C40 C39 C38 F3 -179.5(6) . . . . ?
C40 C39 C38 C37 -1.0(9) . . . . ?
C35 C5 C6 N22 -161.6(5) . . . . ?
C35 C5 C6 C7 14.8(7) . . . . ?
C35 C40 C39 F4 -179.4(5) . . . . ?
C35 C40 C39 C38 0.5(10) . . . . ?
C52 C47 C48 F11 180.0(4) . . . . ?
C52 C47 C48 C49 -1.7(7) . . . . ?
C52 C51 C50 F13 179.2(5) . . . . ?
C52 C51 C50 C49 1.0(8) . . . . ?
C53 C54 C55 F17 179.7(5) . . . . ?
C53 C54 C55 C56 0.0(9) . . . . ?
C53 C58 C57 F19 -177.2(5) . . . . ?
C53 C58 C57 C56 3.0(8) . . . . ?
C6 N22 C9 C10 -177.0(5) . . . . ?
C6 N22 C9 C8 1.4(6) . . . . ?
C6 C5 C35 C40 -111.1(6) . . . . ?
C6 C5 C35 C36 68.0(7) . . . . ?
C17 C16 C15 C14 178.8(5) . . . . ?
C17 C16 C15 C47 -6.2(8) . . . . ?
C18 C19 C20 C1 171.5(5) . . . . ?
C18 C19 C20 C53 -13.1(8) . . . . ?
C44 C43 C42 F6 -178.5(5) . . . . ?
C44 C43 C42 C41 1.9(9) . . . . ?
C44 C45 C46 F10 -179.0(5) . . . . ?
C44 C45 C46 C41 0.0(9) . . . . ?
C48 C47 C52 F15 -177.6(4) . . . . ?
C48 C47 C52 C51 2.8(8) . . . . ?
C48 C49 C50 F13 -178.2(5) . . . . ?
C48 C49 C50 C51 0.0(9) . . . . ?
C55 C54 C53 C20 -176.4(5) . . . . ?
C55 C54 C53 C58 1.3(8) . . . . ?
C36 C37 C38 F3 179.1(5) . . . . ?
C36 C37 C38 C39 0.6(8) . . . . ?
C3 O32 C33 C34 172.1(6) . . . . ?
C3 N2 C1 C21 4.2(6) . . . . ?
C3 N2 C1 C20 -177.8(5) . . . . ?
C3 C4 C5 C35 16.5(8) . . . . ?
C3 C4 C5 C6 -158.7(5) . . . . ?
C50 C51 C52 F15 177.9(5) . . . . ?
C50 C51 C52 C47 -2.5(8) . . . . ?
C50 C49 C48 F11 178.7(5) . . . . ?
C50 C49 C48 C47 0.4(8) . . . . ?
C43 C44 C45 F9 179.1(6) . . . . ?
C43 C44 C45 C46 -1.2(9) . . . . ?
C58 C57 C56 F18 179.0(5) . . . . ?
C58 C57 C56 C55 -1.6(8) . . . . ?
C45 C44 C43 F7 -179.1(5) . . . . ?
C45 C44 C43 C42 0.2(9) . . . . ?
C46 C41 C42 F6 177.4(5) . . . . ?
C46 C41 C42 C43 -3.0(8) . . . . ?
C39 C40 C35 C5 179.4(6) . . . . ?
C39 C40 C35 C36 0.3(9) . . . . ?
C42 C41 C46 F10 -179.0(5) . . . . ?
C42 C41 C46 C45 2.0(8) . . . . ?
C38 C37 C36 F1 179.3(5) . . . . ?
C38 C37 C36 C35 0.2(8) . . . . ?
C33 O32 C3 N2 1.0(9) . . . . ?
C33 O32 C3 C4 -178.5(6) . . . . ?
C27 C26 C25 C21 149.9(5) . . . . ?
C27 C26 C25 C28 -83.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
