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

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

data_E-1
_database_code_depnum_ccdc_archive 'CCDC 2488074'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-09-15 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2024-08-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        LPL-Ligand
_chemical_formula_moiety         'C32 H28 N8'
_chemical_formula_sum            'C32 H28 N8'
_chemical_formula_weight         524.62
_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'
N N 0.0311 0.0180 '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                   10.6197(2)
_cell_length_b                   6.70730(10)
_cell_length_c                   36.6481(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.0150(10)
_cell_angle_gamma                90
_cell_volume                     2590.89(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    102.00
_cell_measurement_theta_max      68.085
_cell_measurement_theta_min      2.429
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0562 after correction.
The Ratio of minimum to maximum transmission is 0.8409.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            41990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         4.222
_diffrn_ambient_temperature      102.00
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4020
_reflns_number_total             4719
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4719
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0526P)²+0.5916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0927
_refine_special_details          ?
_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:
 C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16),
 C7S(H7S), C8S(H8S), C10S(H10S), C11S(H11S), C13S(H13S), C14S(H14S), C15S(H15S),
  C16S(H16S)
2.b Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C4S(H4Sa,H4Sb,H4Sc), C5S(H5Sa,H5Sb,H5Sc)
;
_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
N1 N 0.47899(9) 0.65113(15) 0.41263(3) 0.0180(2) Uani 1 1 d . . . . .
N2 N 0.55619(9) 0.80651(15) 0.40432(3) 0.0195(2) Uani 1 1 d . . . . .
N3 N 0.47710(9) 0.91357(15) 0.49603(3) 0.0174(2) Uani 1 1 d . . . . .
N4 N 0.41148(10) -0.18482(16) 0.25950(3) 0.0227(2) Uani 1 1 d . . . . .
C1 C 0.44355(11) 0.66938(18) 0.44695(3) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.49738(11) 0.84522(18) 0.46111(3) 0.0168(2) Uani 1 1 d . . . . .
C3 C 0.56681(11) 0.92441(18) 0.43352(3) 0.0174(3) Uani 1 1 d . . . . .
C4 C 0.36606(11) 0.52334(18) 0.46537(3) 0.0198(3) Uani 1 1 d . . . . .
H4A H 0.276115 0.541458 0.456278 0.030 Uiso 1 1 calc R U . . .
H4B H 0.379115 0.545201 0.491999 0.030 Uiso 1 1 calc R U . . .
H4C H 0.392076 0.387463 0.459907 0.030 Uiso 1 1 calc R U . . .
C5 C 0.64567(12) 1.10817(19) 0.43476(3) 0.0221(3) Uani 1 1 d . . . . .
H5A H 0.717691 1.094867 0.454043 0.033 Uiso 1 1 calc R U . . .
H5B H 0.594161 1.223349 0.440096 0.033 Uiso 1 1 calc R U . . .
H5C H 0.677096 1.127347 0.410950 0.033 Uiso 1 1 calc R U . . .
C6 C 0.45000(11) 0.49603(18) 0.38636(3) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.54090(11) 0.43402(18) 0.36437(3) 0.0202(3) Uani 1 1 d . . . . .
H7 H 0.620509 0.500004 0.365788 0.024 Uiso 1 1 calc R U . . .
C8 C 0.51430(11) 0.27555(18) 0.34045(3) 0.0202(3) Uani 1 1 d . . . . .
H8 H 0.576179 0.234940 0.325314 0.024 Uiso 1 1 calc R U . . .
C9 C 0.39851(11) 0.17369(18) 0.33800(3) 0.0190(3) Uani 1 1 d . . . . .
C10 C 0.30716(11) 0.24482(19) 0.35919(3) 0.0198(3) Uani 1 1 d . . . . .
H10 H 0.226570 0.181630 0.357336 0.024 Uiso 1 1 calc R U . . .
C11 C 0.33141(11) 0.40533(19) 0.38283(3) 0.0204(3) Uani 1 1 d . . . . .
H11 H 0.267316 0.453120 0.396550 0.024 Uiso 1 1 calc R U . . .
C12 C 0.37299(11) -0.00470(18) 0.31441(3) 0.0186(3) Uani 1 1 d . . . . .
C13 C 0.42813(11) -0.02636(19) 0.28185(3) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.480951 0.078376 0.275138 0.024 Uiso 1 1 calc R U . . .
C14 C 0.33500(11) -0.32961(19) 0.26908(3) 0.0224(3) Uani 1 1 d . . . . .
H14 H 0.322713 -0.444046 0.253789 0.027 Uiso 1 1 calc R U . . .
C15 C 0.27282(12) -0.3208(2) 0.30023(3) 0.0240(3) Uani 1 1 d . . . . .
H15 H 0.217259 -0.424900 0.305585 0.029 Uiso 1 1 calc R U . . .
C16 C 0.29311(12) -0.15803(19) 0.32333(3) 0.0216(3) Uani 1 1 d . . . . .
H16 H 0.253062 -0.150476 0.345092 0.026 Uiso 1 1 calc R U . . .
N1S N -0.00247(9) 0.61631(15) 0.41835(3) 0.0174(2) Uani 1 1 d . . . . .
N2S N 0.09767(9) 0.74170(15) 0.41380(3) 0.0186(2) Uani 1 1 d . . . . .
N3S N -0.03341(9) 0.92457(15) 0.49447(3) 0.0185(2) Uani 1 1 d . . . . .
N4S N -0.09017(10) -0.20131(16) 0.26336(3) 0.0250(2) Uani 1 1 d . . . . .
C1S C -0.06145(11) 0.66861(18) 0.44781(3) 0.0175(3) Uani 1 1 d . . . . .
C2S C 0.00362(11) 0.83285(18) 0.46325(3) 0.0173(3) Uani 1 1 d . . . . .
C3S C 0.10203(11) 0.87266(18) 0.44089(3) 0.0174(2) Uani 1 1 d . . . . .
C4S C -0.17705(12) 0.57229(19) 0.45945(3) 0.0223(3) Uani 1 1 d . . . . .
H4SA H -0.233836 0.531349 0.437640 0.034 Uiso 1 1 calc R U . . .
H4SB H -0.221022 0.667377 0.473779 0.034 Uiso 1 1 calc R U . . .
H4SC H -0.152071 0.454995 0.474571 0.034 Uiso 1 1 calc R U . . .
C5S C 0.20004(11) 1.03277(19) 0.44463(3) 0.0216(3) Uani 1 1 d . . . . .
H5SA H 0.249953 1.023777 0.468896 0.032 Uiso 1 1 calc R U . . .
H5SB H 0.158447 1.163282 0.441944 0.032 Uiso 1 1 calc R U . . .
H5SC H 0.256168 1.016561 0.425505 0.032 Uiso 1 1 calc R U . . .
C6S C -0.03104(10) 0.45680(17) 0.39308(3) 0.0168(2) Uani 1 1 d . . . . .
C7S C -0.01713(11) 0.48273(18) 0.35604(3) 0.0192(3) Uani 1 1 d . . . . .
H7S H 0.012822 0.605924 0.347642 0.023 Uiso 1 1 calc R U . . .
C8S C -0.04728(11) 0.32772(18) 0.33156(3) 0.0190(3) Uani 1 1 d . . . . .
H8S H -0.036498 0.344672 0.306396 0.023 Uiso 1 1 calc R U . . .
C9S C -0.09352(11) 0.14603(18) 0.34343(3) 0.0174(3) Uani 1 1 d . . . . .
C10S C -0.10297(11) 0.12197(18) 0.38080(3) 0.0180(3) Uani 1 1 d . . . . .
H10S H -0.131883 -0.001505 0.389376 0.022 Uiso 1 1 calc R U . . .
C11S C -0.07105(11) 0.27447(18) 0.40559(3) 0.0182(3) Uani 1 1 d . . . . .
H11S H -0.076405 0.254812 0.431028 0.022 Uiso 1 1 calc R U . . .
C12S C -0.13155(11) -0.01789(18) 0.31738(3) 0.0176(3) Uani 1 1 d . . . . .
C13S C -0.06234(12) -0.05666(19) 0.28805(3) 0.0213(3) Uani 1 1 d . . . . .
H13S H 0.009091 0.025214 0.285537 0.026 Uiso 1 1 calc R U . . .
C14S C -0.19127(12) -0.31464(19) 0.26729(3) 0.0237(3) Uani 1 1 d . . . . .
H14S H -0.212294 -0.418626 0.250014 0.028 Uiso 1 1 calc R U . . .
C15S C -0.26723(12) -0.28888(18) 0.29520(3) 0.0218(3) Uani 1 1 d . . . . .
H15S H -0.338579 -0.372464 0.296773 0.026 Uiso 1 1 calc R U . . .
C16S C -0.23678(11) -0.13891(18) 0.32066(3) 0.0192(3) Uani 1 1 d . . . . .
H16S H -0.286757 -0.118388 0.340133 0.023 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
N1 N2 1.3827(14) . ?
N1 C1 1.3618(15) . ?
N1 C6 1.4254(15) . ?
N2 C3 1.3244(15) . ?
N3 N3 1.277(2) 3_676 ?
N3 C2 1.4005(15) . ?
N4 C13 1.3404(16) . ?
N4 C14 1.3401(17) . ?
C1 C2 1.3836(17) . ?
C1 C4 1.4925(16) . ?
C2 C3 1.4247(16) . ?
C3 C5 1.4877(17) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.3944(17) . ?
C6 C11 1.3904(17) . ?
C7 H7 0.9500 . ?
C7 C8 1.3848(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.4000(17) . ?
C9 C10 1.3985(17) . ?
C9 C12 1.4815(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.3862(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.3995(17) . ?
C12 C16 1.3969(17) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.3880(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.3821(18) . ?
C16 H16 0.9500 . ?
N1S N2S 1.3817(14) . ?
N1S C1S 1.3589(15) . ?
N1S C6S 1.4232(15) . ?
N2S C3S 1.3222(15) . ?
N3S N3S 1.273(2) 3_576 ?
N3S C2S 1.3970(15) . ?
N4S C13S 1.3350(16) . ?
N4S C14S 1.3376(17) . ?
C1S C2S 1.3841(17) . ?
C1S C4S 1.4947(16) . ?
C2S C3S 1.4297(16) . ?
C3S C5S 1.4902(17) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C7S 1.3942(16) . ?
C6S C11S 1.3907(17) . ?
C7S H7S 0.9500 . ?
C7S C8S 1.3848(17) . ?
C8S H8S 0.9500 . ?
C8S C9S 1.4028(17) . ?
C9S C10S 1.3947(16) . ?
C9S C12S 1.4796(16) . ?
C10S H10S 0.9500 . ?
C10S C11S 1.3826(17) . ?
C11S H11S 0.9500 . ?
C12S C13S 1.3986(16) . ?
C12S C16S 1.3983(17) . ?
C13S H13S 0.9500 . ?
C14S H14S 0.9500 . ?
C14S C15S 1.3886(18) . ?
C15S H15S 0.9500 . ?
C15S C16S 1.3832(17) . ?
C16S H16S 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 N1 C6 119.10(9) . . ?
C1 N1 N2 111.95(10) . . ?
C1 N1 C6 128.92(10) . . ?
C3 N2 N1 105.45(9) . . ?
N3 N3 C2 114.14(12) 3_676 . ?
C14 N4 C13 116.96(10) . . ?
N1 C1 C2 105.95(10) . . ?
N1 C1 C4 126.04(11) . . ?
C2 C1 C4 127.98(11) . . ?
N3 C2 C3 132.60(11) . . ?
C1 C2 N3 121.26(10) . . ?
C1 C2 C3 106.13(10) . . ?
N2 C3 C2 110.51(10) . . ?
N2 C3 C5 120.75(10) . . ?
C2 C3 C5 128.72(11) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.03(11) . . ?
C11 C6 N1 120.04(10) . . ?
C11 C6 C7 119.93(11) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.52(11) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.66(11) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C12 121.89(11) . . ?
C10 C9 C8 117.47(11) . . ?
C10 C9 C12 120.63(11) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.57(11) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.67(11) . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C9 121.03(11) . . ?
C16 C12 C9 122.09(11) . . ?
C16 C12 C13 116.89(11) . . ?
N4 C13 C12 124.46(12) . . ?
N4 C13 H13 117.8 . . ?
C12 C13 H13 117.8 . . ?
N4 C14 H14 118.3 . . ?
N4 C14 C15 123.31(12) . . ?
C15 C14 H14 118.3 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.88(12) . . ?
C16 C15 H15 120.6 . . ?
C12 C16 H16 120.3 . . ?
C15 C16 C12 119.47(11) . . ?
C15 C16 H16 120.3 . . ?
N2S N1S C6S 119.02(9) . . ?
C1S N1S N2S 112.02(10) . . ?
C1S N1S C6S 128.96(10) . . ?
C3S N2S N1S 105.71(9) . . ?
N3S N3S C2S 114.15(12) 3_576 . ?
C13S N4S C14S 117.01(11) . . ?
N1S C1S C2S 105.94(10) . . ?
N1S C1S C4S 126.13(11) . . ?
C2S C1S C4S 127.86(11) . . ?
N3S C2S C3S 133.29(11) . . ?
C1S C2S N3S 120.58(10) . . ?
C1S C2S C3S 106.13(10) . . ?
N2S C3S C2S 110.20(10) . . ?
N2S C3S C5S 120.52(10) . . ?
C2S C3S C5S 129.29(11) . . ?
C1S C4S H4SA 109.5 . . ?
C1S C4S H4SB 109.5 . . ?
C1S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C3S C5S H5SA 109.5 . . ?
C3S C5S H5SB 109.5 . . ?
C3S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C7S C6S N1S 120.01(11) . . ?
C11S C6S N1S 119.73(10) . . ?
C11S C6S C7S 120.25(11) . . ?
C6S C7S H7S 120.2 . . ?
C8S C7S C6S 119.56(11) . . ?
C8S C7S H7S 120.2 . . ?
C7S C8S H8S 119.6 . . ?
C7S C8S C9S 120.89(11) . . ?
C9S C8S H8S 119.6 . . ?
C8S C9S C12S 121.59(11) . . ?
C10S C9S C8S 118.35(11) . . ?
C10S C9S C12S 120.06(11) . . ?
C9S C10S H10S 119.4 . . ?
C11S C10S C9S 121.23(11) . . ?
C11S C10S H10S 119.4 . . ?
C6S C11S H11S 120.2 . . ?
C10S C11S C6S 119.61(11) . . ?
C10S C11S H11S 120.2 . . ?
C13S C12S C9S 120.43(11) . . ?
C16S C12S C9S 122.27(11) . . ?
C16S C12S C13S 117.30(11) . . ?
N4S C13S C12S 124.22(12) . . ?
N4S C13S H13S 117.9 . . ?
C12S C13S H13S 117.9 . . ?
N4S C14S H14S 118.2 . . ?
N4S C14S C15S 123.69(12) . . ?
C15S C14S H14S 118.2 . . ?
C14S C15S H15S 120.7 . . ?
C16S C15S C14S 118.59(12) . . ?
C16S C15S H15S 120.7 . . ?
C12S C16S H16S 120.4 . . ?
C15S C16S C12S 119.18(11) . . ?
C15S C16S H16S 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C3 C2 0.50(12) . . . . ?
N1 N2 C3 C5 179.09(10) . . . . ?
N1 C1 C2 N3 178.23(10) . . . . ?
N1 C1 C2 C3 -0.96(13) . . . . ?
N1 C6 C7 C8 176.29(11) . . . . ?
N1 C6 C11 C10 -175.22(11) . . . . ?
N2 N1 C1 C2 1.34(13) . . . . ?
N2 N1 C1 C4 -176.74(11) . . . . ?
N2 N1 C6 C7 35.39(16) . . . . ?
N2 N1 C6 C11 -145.11(11) . . . . ?
N3 N3 C2 C1 -173.84(12) 3_676 . . . ?
N3 N3 C2 C3 5.1(2) 3_676 . . . ?
N3 C2 C3 N2 -178.78(12) . . . . ?
N3 C2 C3 C5 2.8(2) . . . . ?
N4 C14 C15 C16 -2.05(19) . . . . ?
C1 N1 N2 C3 -1.16(12) . . . . ?
C1 N1 C6 C7 -142.61(12) . . . . ?
C1 N1 C6 C11 36.88(18) . . . . ?
C1 C2 C3 N2 0.29(13) . . . . ?
C1 C2 C3 C5 -178.16(11) . . . . ?
C4 C1 C2 N3 -3.73(18) . . . . ?
C4 C1 C2 C3 177.07(11) . . . . ?
C6 N1 N2 C3 -179.48(10) . . . . ?
C6 N1 C1 C2 179.46(11) . . . . ?
C6 N1 C1 C4 1.38(19) . . . . ?
C6 C7 C8 C9 -0.75(18) . . . . ?
C7 C6 C11 C10 4.28(18) . . . . ?
C7 C8 C9 C10 3.50(18) . . . . ?
C7 C8 C9 C12 -175.60(11) . . . . ?
C8 C9 C10 C11 -2.40(18) . . . . ?
C8 C9 C12 C13 -31.15(17) . . . . ?
C8 C9 C12 C16 149.11(12) . . . . ?
C9 C10 C11 C6 -1.44(18) . . . . ?
C9 C12 C13 N4 178.69(11) . . . . ?
C9 C12 C16 C15 179.95(11) . . . . ?
C10 C9 C12 C13 149.77(12) . . . . ?
C10 C9 C12 C16 -29.96(17) . . . . ?
C11 C6 C7 C8 -3.21(18) . . . . ?
C12 C9 C10 C11 176.72(11) . . . . ?
C13 N4 C14 C15 0.78(18) . . . . ?
C13 C12 C16 C15 0.20(17) . . . . ?
C14 N4 C13 C12 1.08(18) . . . . ?
C14 C15 C16 C12 1.47(19) . . . . ?
C16 C12 C13 N4 -1.56(18) . . . . ?
N1S N2S C3S C2S -0.20(13) . . . . ?
N1S N2S C3S C5S 179.96(10) . . . . ?
N1S C1S C2S N3S 180.00(10) . . . . ?
N1S C1S C2S C3S 0.50(13) . . . . ?
N1S C6S C7S C8S -178.89(10) . . . . ?
N1S C6S C11S C10S 177.76(10) . . . . ?
N2S N1S C1S C2S -0.66(13) . . . . ?
N2S N1S C1S C4S 176.53(11) . . . . ?
N2S N1S C6S C7S -36.25(15) . . . . ?
N2S N1S C6S C11S 142.82(11) . . . . ?
N3S N3S C2S C1S -179.13(12) 3_576 . . . ?
N3S N3S C2S C3S 0.2(2) 3_576 . . . ?
N3S C2S C3S N2S -179.60(12) . . . . ?
N3S C2S C3S C5S 0.2(2) . . . . ?
N4S C14S C15S C16S -0.52(19) . . . . ?
C1S N1S N2S C3S 0.54(13) . . . . ?
C1S N1S C6S C7S 143.45(12) . . . . ?
C1S N1S C6S C11S -37.48(17) . . . . ?
C1S C2S C3S N2S -0.19(13) . . . . ?
C1S C2S C3S C5S 179.64(12) . . . . ?
C4S C1S C2S N3S 2.87(19) . . . . ?
C4S C1S C2S C3S -176.62(12) . . . . ?
C6S N1S N2S C3S -179.71(10) . . . . ?
C6S N1S C1S C2S 179.62(11) . . . . ?
C6S N1S C1S C4S -3.2(2) . . . . ?
C6S C7S C8S C9S 1.02(17) . . . . ?
C7S C6S C11S C10S -3.17(17) . . . . ?
C7S C8S C9S C10S -2.87(17) . . . . ?
C7S C8S C9S C12S 177.25(10) . . . . ?
C8S C9S C10S C11S 1.73(17) . . . . ?
C8S C9S C12S C13S 38.01(17) . . . . ?
C8S C9S C12S C16S -141.68(12) . . . . ?
C9S C10S C11S C6S 1.25(17) . . . . ?
C9S C12S C13S N4S -179.99(11) . . . . ?
C9S C12S C16S C15S 179.68(11) . . . . ?
C10S C9S C12S C13S -141.87(12) . . . . ?
C10S C9S C12S C16S 38.45(16) . . . . ?
C11S C6S C7S C8S 2.04(17) . . . . ?
C12S C9S C10S C11S -178.39(10) . . . . ?
C13S N4S C14S C15S 0.23(19) . . . . ?
C13S C12S C16S C15S -0.02(17) . . . . ?
C14S N4S C13S C12S 0.18(19) . . . . ?
C14S C15S C16S C12S 0.39(18) . . . . ?
C16S C12S C13S N4S -0.29(18) . . . . ?

_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_E-L
_database_code_depnum_ccdc_archive 'CCDC 2488075'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2025-09-15 deposited with the CCDC.	2026-04-24 downloaded from the CCDC.
;
_audit_creation_date             2025-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        LPL-E-Cage
_chemical_formula_moiety         
'C128 H112 N32 Pd2, 6(C2 H6 O S), 4(B F4), 16[C2H3N]'
_chemical_formula_sum            'C172 H196 B4 F16 N48 O6 Pd2 S6'
_chemical_formula_weight         3784.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   14.5427(13)
_cell_length_b                   15.5290(14)
_cell_length_c                   20.7884(18)
_cell_angle_alpha                89.243(3)
_cell_angle_beta                 79.385(3)
_cell_angle_gamma                80.121(3)
_cell_volume                     4545.1(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5580
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      17.303
_cell_measurement_theta_min      2.223
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  0.7439
_exptl_absorpt_correction_T_min  0.6888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0815 after correction.
The Ratio of minimum to maximum transmission is 0.9259.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2584
_diffrn_reflns_av_unetI/netI     0.1157
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            225078
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.902
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'Bruker Photon100 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8128
_reflns_number_total             16468
_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 V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         16468
_refine_ls_number_restraints     952
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0920
_refine_ls_restrained_S_all      1.047
_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)+(0.1556P)²+2.5073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2476
_refine_ls_wR_factor_ref         0.3006
_refine_special_details          ?
_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. Restrained distances
 C7S-C6 = C8S-C7S = C9-C8S
 1.39 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(F2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.005
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Same fragment restrains
{N1, N2, N3, N4, N5, N6, N7, N8, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11,
C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23, C24, C25, C26, C27,
C28, C29, C30, C31, C32} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N1', N2', N3', N4', N5', N6', N7', N8', C1', C2', C3', C4', C5', C6', C7',
C8', C9', C10', C11', C12', C13', C14', C15', C16', C17', C18', C19', C20',
C21', C22', C23', C24', C25', C26', C27', C28', C29', C30', C31', C32'}
6. Others
 Sof(C7S)=Sof(H7S)=Sof(C8S)=Sof(H8S)=Sof(C10S)=Sof(H10S)=Sof(C11S)=Sof(H11S)=1-
 FVAR(1)
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=FVAR(1)
7.a Me refined with riding coordinates:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C15'(H15D,H15E,H15F),
 C16'(H16D,H16E,H16F), C21'(H21D,H21E,H21F)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C23(H23),
 C24(H24), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C1'(H1'),
  C3'(H3'), C4'(H4'), C5'(H5'), C7'(H7'), C8'(H8'), C10'(H10'), C11'(H11'),
 C23'(H23'), C24'(H24'), C26'(H26'), C27'(H27'), C29'(H29'), C30'(H30'),
 C31'(H31'), C32'(H32'), C7S(H7S), C8S(H8S), C10S(H10S), C11S(H11S)
7.c Idealised Me refined as rotating group:
 C20'(H20D,H20E,H20F)
;
_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
Pd Pd 0.69618(4) 0.76809(4) 0.89287(3) 0.0534(2) Uani 1 1 d . . . . .
S1 S 0.90230(17) 0.15805(16) 0.92455(12) 0.0757(7) Uani 1 1 d . . . . .
O1 O 0.8028(4) 0.1539(4) 0.9189(3) 0.0807(17) Uani 1 1 d . . . . .
C33 C 0.9728(7) 0.0587(7) 0.8896(5) 0.091(3) Uani 1 1 d . . . . .
H33A H 1.039446 0.058440 0.892274 0.137 Uiso 1 1 calc R U . . .
H33B H 0.950932 0.009079 0.913675 0.137 Uiso 1 1 calc R U . . .
H33C H 0.966884 0.053869 0.843647 0.137 Uiso 1 1 calc R U . . .
C34 C 0.9091(7) 0.1375(7) 1.0073(5) 0.088(3) Uani 1 1 d . . . . .
H34A H 0.973602 0.139340 1.014096 0.131 Uiso 1 1 calc R U . . .
H34B H 0.863977 0.182049 1.035184 0.131 Uiso 1 1 calc R U . . .
H34C H 0.893360 0.079578 1.018551 0.131 Uiso 1 1 calc R U . . .
S2 S 0.3427(3) 0.4460(3) 0.54986(18) 0.1264(12) Uani 1 1 d . . . . .
O2 O 0.3896(7) 0.4033(6) 0.4840(4) 0.128(3) Uani 1 1 d . . . . .
C35 C 0.3147(10) 0.3595(9) 0.6059(6) 0.127(4) Uani 1 1 d . . . . .
H35A H 0.284247 0.385134 0.649055 0.191 Uiso 1 1 calc R U . . .
H35B H 0.271414 0.327304 0.589220 0.191 Uiso 1 1 calc R U . . .
H35C H 0.373262 0.319513 0.609767 0.191 Uiso 1 1 calc R U . . .
C36 C 0.4383(10) 0.4740(10) 0.5858(6) 0.131(4) Uani 1 1 d . . . . .
H36A H 0.412203 0.502075 0.628745 0.196 Uiso 1 1 calc R U . . .
H36B H 0.483296 0.420790 0.590856 0.196 Uiso 1 1 calc R U . . .
H36C H 0.471049 0.514306 0.557178 0.196 Uiso 1 1 calc R U . . .
S3 S 0.6291(2) 0.64820(17) 0.69431(12) 0.0809(7) Uani 1 1 d . . . . .
O3 O 0.6249(4) 0.6706(4) 0.7649(3) 0.0686(15) Uani 1 1 d . . . . .
C37 C 0.6346(9) 0.5334(7) 0.6877(6) 0.105(3) Uani 1 1 d . . . . .
H37A H 0.637430 0.516968 0.641900 0.157 Uiso 1 1 calc R U . . .
H37B H 0.691481 0.503054 0.702674 0.157 Uiso 1 1 calc R U . . .
H37C H 0.577977 0.516772 0.714779 0.157 Uiso 1 1 calc R U . . .
C38 C 0.5161(7) 0.6782(7) 0.6735(5) 0.088(3) Uani 1 1 d . . . . .
H38A H 0.519577 0.663245 0.627305 0.132 Uiso 1 1 calc R U . . .
H38B H 0.470931 0.646649 0.700902 0.132 Uiso 1 1 calc R U . . .
H38C H 0.494757 0.741244 0.680556 0.132 Uiso 1 1 calc R U . . .
F1 F 0.3848(4) 0.5344(4) 0.7621(4) 0.133(2) Uani 1 1 d . . . . .
F2 F 0.2589(6) 0.5423(5) 0.8384(3) 0.140(2) Uani 1 1 d . U . . .
F3 F 0.2458(5) 0.5363(5) 0.7355(4) 0.133(2) Uani 1 1 d . . . . .
F4 F 0.3158(4) 0.4156(4) 0.7865(3) 0.1062(18) Uani 1 1 d . . . . .
B1 B 0.3032(10) 0.5034(9) 0.7782(7) 0.0919(19) Uani 1 1 d . . . . .
F5 F 0.2715(4) 0.1383(5) 0.9816(3) 0.1101(19) Uani 1 1 d . . . . .
F6 F 0.2015(5) 0.0942(4) 0.9030(3) 0.127(2) Uani 1 1 d . . . . .
F7 F 0.1480(5) 0.0750(5) 1.0091(4) 0.126(2) Uani 1 1 d . . . . .
F8 F 0.1307(5) 0.2071(4) 0.9667(3) 0.1029(18) Uani 1 1 d . . . . .
B2 B 0.1896(8) 0.1291(7) 0.9628(6) 0.0744(16) Uani 1 1 d . . . . .
N1 N 0.8328(4) 0.7193(4) 0.8557(3) 0.0537(13) Uani 1 1 d D . . . .
N2 N 1.0148(7) 0.3939(5) 0.5535(4) 0.097(2) Uani 1 1 d D . . . .
N3 N 1.1097(7) 0.3519(7) 0.5373(5) 0.119(3) Uani 1 1 d D . . . .
N4 N 1.0143(7) 0.2623(6) 0.4147(4) 0.105(3) Uani 1 1 d D . . . .
N5 N 0.9316(7) 0.2755(6) 0.4079(4) 0.100(2) Uani 1 1 d D . . . .
N6 N 0.8533(5) 0.1914(5) 0.2690(3) 0.0798(19) Uani 1 1 d D . . . .
N7 N 0.9449(5) 0.1480(5) 0.2515(3) 0.0765(18) Uani 1 1 d D . . . .
N8 N 0.4440(4) 0.1860(4) 0.0735(3) 0.0485(12) Uani 1 1 d D . . . .
C1 C 0.8525(5) 0.6650(5) 0.8022(3) 0.0557(16) Uani 1 1 d D . . . .
H1 H 0.801260 0.653084 0.783242 0.067 Uiso 1 1 calc R U . . .
C2 C 0.9435(5) 0.6264(5) 0.7744(4) 0.0586(17) Uani 1 1 d D . . . .
C3 C 1.0169(6) 0.6456(5) 0.8031(4) 0.066(2) Uani 1 1 d D . . . .
H3 H 1.080720 0.619925 0.785854 0.079 Uiso 1 1 calc R U . . .
C4 C 0.9974(6) 0.7013(6) 0.8563(4) 0.070(2) Uani 1 1 d D . . . .
H4 H 1.047673 0.715584 0.875257 0.084 Uiso 1 1 calc R U . . .
C5 C 0.9047(5) 0.7365(5) 0.8821(4) 0.065(2) Uani 1 1 d D . . . .
H5 H 0.891579 0.773943 0.919679 0.078 Uiso 1 1 calc R U . . .
C6 C 0.9603(5) 0.5673(5) 0.7162(4) 0.0622(17) Uani 1 1 d D . . . .
C7 C 1.0252(10) 0.4939(8) 0.7090(6) 0.061(4) Uani 0.556(10) 1 d D . P A 1
H7 H 1.063322 0.480162 0.741430 0.073 Uiso 0.556(10) 1 calc R U P A 1
C8 C 1.0383(12) 0.4385(10) 0.6570(6) 0.074(5) Uani 0.556(10) 1 d D . P A 1
H8 H 1.082563 0.385650 0.655726 0.088 Uiso 0.556(10) 1 calc R U P A 1
C9 C 0.9930(7) 0.4548(6) 0.6088(4) 0.078(2) Uani 1 1 d D . . . .
C10 C 0.9134(11) 0.5243(11) 0.6173(7) 0.080(5) Uani 0.556(10) 1 d D . P A 1
H10 H 0.871881 0.531581 0.586547 0.096 Uiso 0.556(10) 1 calc R U P A 1
C11 C 0.8967(10) 0.5818(10) 0.6714(6) 0.064(4) Uani 0.556(10) 1 d D . P A 1
H11 H 0.844594 0.628835 0.677829 0.077 Uiso 0.556(10) 1 calc R U P A 1
C12 C 0.9597(8) 0.3690(8) 0.5160(5) 0.116(3) Uani 1 1 d D . . . .
C13 C 1.0233(8) 0.3101(7) 0.4711(5) 0.103(3) Uani 1 1 d D . . . .
C14 C 1.1131(9) 0.3010(8) 0.4870(6) 0.122(4) Uani 1 1 d D . . . .
C15 C 0.8538(9) 0.4018(10) 0.5257(7) 0.152(4) Uani 1 1 d D U . . .
H15A H 0.827237 0.374900 0.492536 0.228 Uiso 1 1 calc R U . . .
H15B H 0.823564 0.386229 0.569419 0.228 Uiso 1 1 calc R U . . .
H15C H 0.842001 0.465481 0.521506 0.228 Uiso 1 1 calc R U . . .
C16 C 1.2003(10) 0.2449(10) 0.4543(7) 0.163(6) Uani 1 1 d D . . . .
H16A H 1.186550 0.212575 0.418038 0.245 Uiso 1 1 calc R U . . .
H16B H 1.248002 0.281141 0.437246 0.245 Uiso 1 1 calc R U . . .
H16C H 1.224771 0.203561 0.485666 0.245 Uiso 1 1 calc R U . . .
C17 C 0.9249(7) 0.2282(7) 0.3466(4) 0.088(2) Uani 1 1 d D . . . .
C18 C 0.8384(7) 0.2401(7) 0.3258(5) 0.092(3) Uani 1 1 d D . . . .
C19 C 0.9866(6) 0.1703(7) 0.3010(4) 0.084(2) Uani 1 1 d D . . . .
C20 C 0.7452(7) 0.2910(8) 0.3589(5) 0.107(3) Uani 1 1 d D U . . .
H20A H 0.753657 0.319892 0.398475 0.160 Uiso 1 1 calc R U . . .
H20B H 0.721515 0.335201 0.329021 0.160 Uiso 1 1 calc R U . . .
H20C H 0.699393 0.251353 0.370707 0.160 Uiso 1 1 calc R U . . .
C21 C 1.0892(6) 0.1343(8) 0.2967(5) 0.095(3) Uani 1 1 d D . . . .
H21A H 1.111224 0.154660 0.334650 0.142 Uiso 1 1 calc R U . . .
H21B H 1.098446 0.070259 0.296092 0.142 Uiso 1 1 calc R U . . .
H21C H 1.125570 0.154175 0.256452 0.142 Uiso 1 1 calc R U . . .
C22 C 0.7908(6) 0.1861(6) 0.2250(4) 0.071(2) Uani 1 1 d D . . . .
C23 C 0.7988(6) 0.1096(6) 0.1912(4) 0.069(2) Uani 1 1 d D . . . .
H23 H 0.845887 0.061283 0.197404 0.083 Uiso 1 1 calc R U . . .
C24 C 0.7390(5) 0.1017(5) 0.1479(4) 0.0634(18) Uani 1 1 d D . . . .
H24 H 0.745816 0.048085 0.124601 0.076 Uiso 1 1 calc R U . . .
C25 C 0.6687(5) 0.1712(5) 0.1379(3) 0.0551(16) Uani 1 1 d D . . . .
C26 C 0.6638(6) 0.2505(5) 0.1706(4) 0.069(2) Uani 1 1 d D . . . .
H26 H 0.618800 0.299796 0.163082 0.083 Uiso 1 1 calc R U . . .
C27 C 0.7233(6) 0.2574(6) 0.2133(4) 0.076(2) Uani 1 1 d D . . . .
H27 H 0.718726 0.311546 0.235431 0.092 Uiso 1 1 calc R U . . .
C28 C 0.6031(5) 0.1619(5) 0.0939(3) 0.0498(14) Uani 1 1 d D . . . .
C29 C 0.6330(5) 0.1129(5) 0.0349(3) 0.0568(17) Uani 1 1 d D . . . .
H29 H 0.697640 0.086820 0.021372 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5665(5) 0.1036(5) -0.0027(4) 0.0595(18) Uani 1 1 d D . . . .
H30 H 0.585657 0.071593 -0.042998 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4723(5) 0.1403(5) 0.0176(3) 0.0530(16) Uani 1 1 d D . . . .
H31 H 0.427185 0.132889 -0.008686 0.064 Uiso 1 1 calc R U . . .
C32 C 0.5070(5) 0.1968(4) 0.1105(3) 0.0488(15) Uani 1 1 d D . . . .
H32 H 0.485284 0.229882 0.150098 0.059 Uiso 1 1 calc R U . . .
N1' N 0.6846(4) 0.6586(4) 0.9448(3) 0.0513(13) Uani 1 1 d D . . . .
N2' N 0.5285(4) 0.2427(4) 0.8211(3) 0.0565(13) Uani 1 1 d D . . . .
N3' N 0.5059(5) 0.1731(4) 0.8584(3) 0.0596(14) Uani 1 1 d D . . . .
N4' N 0.4508(5) 0.1128(5) 0.7084(4) 0.0776(18) Uani 1 1 d D . . . .
N5' N 0.4598(6) 0.1475(5) 0.6576(4) 0.085(2) Uani 1 1 d D . . . .
N6' N 0.3916(6) 0.0635(5) 0.5157(3) 0.0807(18) Uani 1 1 d D . . . .
N7' N 0.3506(6) 0.0096(6) 0.5579(4) 0.091(2) Uani 1 1 d D . . . .
N8' N 0.2961(4) 0.1231(4) 0.1596(3) 0.0507(13) Uani 1 1 d D . . . .
C1' C 0.6573(5) 0.5916(4) 0.9179(3) 0.0489(15) Uani 1 1 d D . . . .
H1' H 0.647460 0.596477 0.873994 0.059 Uiso 1 1 calc R U . . .
C2' C 0.6428(5) 0.5160(4) 0.9505(3) 0.0500(14) Uani 1 1 d D . . . .
C3' C 0.6576(6) 0.5121(5) 1.0145(4) 0.065(2) Uani 1 1 d D . . . .
H3' H 0.648697 0.461427 1.039299 0.078 Uiso 1 1 calc R U . . .
C4' C 0.6852(7) 0.5813(6) 1.0425(4) 0.073(2) Uani 1 1 d D . . . .
H4' H 0.695275 0.578340 1.086406 0.088 Uiso 1 1 calc R U . . .
C5' C 0.6977(6) 0.6536(5) 1.0069(3) 0.0619(19) Uani 1 1 d D . . . .
H5' H 0.716158 0.701409 1.026392 0.074 Uiso 1 1 calc R U . . .
C6' C 0.6115(5) 0.4448(4) 0.9177(3) 0.0491(14) Uani 1 1 d D . . . .
C7' C 0.6412(6) 0.3577(5) 0.9299(4) 0.0593(19) Uani 1 1 d D . . . .
H7' H 0.681691 0.342976 0.960893 0.071 Uiso 1 1 calc R U . . .
C8' C 0.6139(6) 0.2925(5) 0.8986(4) 0.0594(19) Uani 1 1 d D . . . .
H8' H 0.633683 0.233280 0.909038 0.071 Uiso 1 1 calc R U . . .
C9' C 0.5583(5) 0.3116(5) 0.8523(4) 0.0538(16) Uani 1 1 d D . . . .
C10' C 0.5264(6) 0.3986(5) 0.8389(4) 0.064(2) Uani 1 1 d D . . . .
H10' H 0.485853 0.412488 0.807895 0.077 Uiso 1 1 calc R U . . .
C11' C 0.5539(6) 0.4640(5) 0.8706(4) 0.0600(18) Uani 1 1 d D . . . .
H11' H 0.533438 0.523216 0.860548 0.072 Uiso 1 1 calc R U . . .
C12' C 0.5154(6) 0.2355(5) 0.7592(4) 0.0630(17) Uani 1 1 d D . . . .
C13' C 0.4828(6) 0.1565(5) 0.7567(4) 0.0627(16) Uani 1 1 d D . . . .
C14' C 0.4771(6) 0.1216(5) 0.8192(4) 0.0607(16) Uani 1 1 d D . . . .
C15' C 0.5367(8) 0.3003(6) 0.7060(4) 0.085(3) Uani 1 1 d D . . . .
H15D H 0.521212 0.280510 0.665302 0.128 Uiso 1 1 calc R U . . .
H15E H 0.498356 0.357691 0.719134 0.128 Uiso 1 1 calc R U . . .
H15F H 0.604211 0.304592 0.699005 0.128 Uiso 1 1 calc R U . . .
C16' C 0.4473(7) 0.0384(5) 0.8435(5) 0.077(2) Uani 1 1 d D . . . .
H16D H 0.428288 0.008586 0.808040 0.116 Uiso 1 1 calc R U . . .
H16E H 0.500400 0.000737 0.858267 0.116 Uiso 1 1 calc R U . . .
H16F H 0.393538 0.050862 0.880055 0.116 Uiso 1 1 calc R U . . .
C17' C 0.4215(7) 0.1002(7) 0.6104(4) 0.089(2) Uani 1 1 d D . . . .
C18' C 0.4383(7) 0.1191(6) 0.5451(4) 0.082(2) Uani 1 1 d D . . . .
C19' C 0.3721(7) 0.0323(7) 0.6178(4) 0.086(2) Uani 1 1 d D . . . .
C20' C 0.4978(8) 0.1846(7) 0.5114(5) 0.106(3) Uani 1 1 d D . . . .
H20D H 0.548866 0.154239 0.477764 0.159 Uiso 1 1 calc R U . . .
H20E H 0.525426 0.211889 0.543864 0.159 Uiso 1 1 calc R U . . .
H20F H 0.457381 0.229815 0.491027 0.159 Uiso 1 1 calc R U . . .
C21' C 0.3290(9) -0.0162(9) 0.6750(5) 0.122(4) Uani 1 1 d D . . . .
H21D H 0.298976 -0.061734 0.659398 0.183 Uiso 1 1 calc R U . . .
H21E H 0.378670 -0.043138 0.698630 0.183 Uiso 1 1 calc R U . . .
H21F H 0.281129 0.024564 0.704353 0.183 Uiso 1 1 calc R U . . .
C22' C 0.3790(6) 0.0579(5) 0.4507(4) 0.0723(19) Uani 1 1 d D . . . .
C23' C 0.3197(9) 0.0036(8) 0.4354(5) 0.105(4) Uani 1 1 d D . . . .
H23' H 0.291174 -0.031252 0.468618 0.125 Uiso 1 1 calc R U . . .
C24' C 0.3012(8) -0.0009(7) 0.3731(4) 0.095(3) Uani 1 1 d D . . . .
H24' H 0.260041 -0.038708 0.364210 0.114 Uiso 1 1 calc R U . . .
C25' C 0.3407(6) 0.0480(5) 0.3237(4) 0.0614(17) Uani 1 1 d D . . . .
C26' C 0.4041(7) 0.0979(6) 0.3391(5) 0.083(2) Uani 1 1 d D . . . .
H26' H 0.437491 0.128483 0.305184 0.100 Uiso 1 1 calc R U . . .
C27' C 0.4203(8) 0.1048(7) 0.4004(5) 0.096(3) Uani 1 1 d D . . . .
H27' H 0.461285 0.143048 0.408951 0.115 Uiso 1 1 calc R U . . .
C28' C 0.3206(5) 0.0460(4) 0.2581(3) 0.0530(15) Uani 1 1 d D . . . .
C29' C 0.2979(6) -0.0283(5) 0.2309(4) 0.0585(18) Uani 1 1 d D . . . .
H29' H 0.300157 -0.081208 0.254542 0.070 Uiso 1 1 calc R U . . .
C30' C 0.2725(6) -0.0248(5) 0.1705(4) 0.0606(18) Uani 1 1 d D . . . .
H30' H 0.255231 -0.074472 0.152831 0.073 Uiso 1 1 calc R U . . .
C31' C 0.2723(5) 0.0514(5) 0.1354(4) 0.0547(16) Uani 1 1 d D . . . .
H31' H 0.255016 0.053410 0.093482 0.066 Uiso 1 1 calc R U . . .
C32' C 0.3189(5) 0.1201(4) 0.2193(3) 0.0509(15) Uani 1 1 d D . . . .
H32' H 0.334686 0.171101 0.236127 0.061 Uiso 1 1 calc R U . . .
C7S C 1.0483(7) 0.5559(11) 0.6747(6) 0.065(4) Uani 0.444(10) 1 d D . P A 2
H7S H 1.096887 0.585875 0.682834 0.078 Uiso 0.444(10) 1 calc R U P A 2
C8S C 1.0632(9) 0.4996(9) 0.6210(7) 0.070(4) Uani 0.444(10) 1 d D . P A 2
H8S H 1.122741 0.491400 0.591909 0.084 Uiso 0.444(10) 1 calc R U P A 2
C10S C 0.9188(18) 0.4621(16) 0.6482(11) 0.085(6) Uani 0.444(10) 1 d . . P A 2
H10S H 0.872032 0.428651 0.642226 0.102 Uiso 0.444(10) 1 calc R U P A 2
C11S C 0.9011(15) 0.5208(14) 0.7038(10) 0.074(5) Uani 0.444(10) 1 d . . P A 2
H11S H 0.841834 0.525265 0.732934 0.089 Uiso 0.444(10) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd N1 2.013(6) . ?
Pd N8 2.035(6) 2_666 ?
Pd N1' 2.016(6) . ?
Pd N8' 2.007(6) 2_666 ?
S1 O1 1.486(6) . ?
S1 C33 1.781(10) . ?
S1 C34 1.763(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
S2 O2 1.518(8) . ?
S2 C35 1.817(13) . ?
S2 C36 1.810(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S3 O3 1.501(6) . ?
S3 C37 1.777(10) . ?
S3 C38 1.761(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
F1 B1 1.341(15) . ?
F2 B1 1.391(15) . ?
F3 B1 1.364(13) . ?
F4 B1 1.356(14) . ?
F5 B2 1.349(12) . ?
F6 B2 1.333(12) . ?
F7 B2 1.392(13) . ?
F8 B2 1.352(12) . ?
N1 C1 1.361(8) . ?
N1 C5 1.335(9) . ?
N2 N3 1.403(11) . ?
N2 C9 1.453(10) . ?
N2 C12 1.321(11) . ?
N3 C14 1.308(11) . ?
N4 N5 1.219(10) . ?
N4 C13 1.435(11) . ?
N5 C17 1.506(11) . ?
N6 N7 1.373(9) . ?
N6 C18 1.374(10) . ?
N6 C22 1.414(9) . ?
N7 C19 1.362(10) . ?
N8 C31 1.331(8) . ?
N8 C32 1.332(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.379(9) . ?
C2 C3 1.390(10) . ?
C2 C6 1.488(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.340(12) . ?
C6 C11 1.418(13) . ?
C6 C7S 1.3901(10) . ?
C6 C11S 1.28(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.355(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.295(13) . ?
C9 C10 1.427(14) . ?
C9 C8S 1.3903(10) . ?
C9 C10S 1.22(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.405(12) . ?
C12 C15 1.514(14) . ?
C13 C14 1.389(13) . ?
C14 C16 1.466(13) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.387(11) . ?
C17 C19 1.395(12) . ?
C18 C20 1.496(12) . ?
C19 C21 1.488(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.366(10) . ?
C22 C27 1.400(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.396(9) . ?
C25 C26 1.399(10) . ?
C25 C28 1.462(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.366(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.409(9) . ?
C28 C32 1.390(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.377(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
N1' C1' 1.339(8) . ?
N1' C5' 1.340(8) . ?
N2' N3' 1.372(8) . ?
N2' C9' 1.428(9) . ?
N2' C12' 1.343(9) . ?
N3' C14' 1.317(9) . ?
N4' N5' 1.174(9) . ?
N4' C13' 1.409(10) . ?
N5' C17' 1.474(11) . ?
N6' N7' 1.336(10) . ?
N6' C18' 1.396(10) . ?
N6' C22' 1.402(9) . ?
N7' C19' 1.403(10) . ?
N8' C31' 1.349(8) . ?
N8' C32' 1.342(8) . ?
C1' H1' 0.9500 . ?
C1' C2' 1.376(9) . ?
C2' C3' 1.386(9) . ?
C2' C6' 1.484(9) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.380(10) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.356(10) . ?
C5' H5' 0.9500 . ?
C6' C7' 1.382(9) . ?
C6' C11' 1.398(9) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.364(10) . ?
C8' H8' 0.9500 . ?
C8' C9' 1.365(9) . ?
C9' C10' 1.393(10) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.372(10) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.394(10) . ?
C12' C15' 1.510(11) . ?
C13' C14' 1.395(10) . ?
C14' C16' 1.485(10) . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' C18' 1.371(11) . ?
C17' C19' 1.366(12) . ?
C18' C20' 1.529(12) . ?
C19' C21' 1.495(12) . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' C23' 1.383(11) . ?
C22' C27' 1.374(11) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.376(11) . ?
C24' H24' 0.9500 . ?
C24' C25' 1.368(11) . ?
C25' C26' 1.384(10) . ?
C25' C28' 1.448(9) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.345(11) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.406(9) . ?
C28' C32' 1.395(9) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.371(10) . ?
C30' H30' 0.9500 . ?
C30' C31' 1.381(9) . ?
C31' H31' 0.9500 . ?
C32' H32' 0.9500 . ?
C7S H7S 0.9500 . ?
C7S C8S 1.3901(10) . ?
C8S H8S 0.9500 . ?
C10S H10S 0.9500 . ?
C10S C11S 1.44(3) . ?
C11S H11S 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 Pd N8 176.9(2) . 2_666 ?
N1 Pd N1' 90.2(2) . . ?
N1' Pd N8 89.6(2) . 2_666 ?
N8' Pd N1 91.1(2) 2_666 . ?
N8' Pd N8 89.1(2) 2_666 2_666 ?
N8' Pd N1' 178.3(2) 2_666 . ?
O1 S1 C33 106.5(4) . . ?
O1 S1 C34 105.7(4) . . ?
C34 S1 C33 98.4(5) . . ?
S1 C33 H33A 109.5 . . ?
S1 C33 H33B 109.5 . . ?
S1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
S1 C34 H34A 109.5 . . ?
S1 C34 H34B 109.5 . . ?
S1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 S2 C35 107.5(6) . . ?
O2 S2 C36 105.7(6) . . ?
C36 S2 C35 96.9(6) . . ?
S2 C35 H35A 109.5 . . ?
S2 C35 H35B 109.5 . . ?
S2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
S2 C36 H36A 109.5 . . ?
S2 C36 H36B 109.5 . . ?
S2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 S3 C37 107.8(5) . . ?
O3 S3 C38 110.1(4) . . ?
C38 S3 C37 96.4(5) . . ?
S3 C37 H37A 109.5 . . ?
S3 C37 H37B 109.5 . . ?
S3 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
S3 C38 H38A 109.5 . . ?
S3 C38 H38B 109.5 . . ?
S3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 B1 F2 105.7(10) . . ?
F1 B1 F3 107.9(11) . . ?
F1 B1 F4 113.5(10) . . ?
F3 B1 F2 105.1(10) . . ?
F4 B1 F2 107.1(11) . . ?
F4 B1 F3 116.7(10) . . ?
F5 B2 F7 105.0(9) . . ?
F5 B2 F8 110.1(8) . . ?
F6 B2 F5 113.9(10) . . ?
F6 B2 F7 110.0(9) . . ?
F6 B2 F8 109.8(9) . . ?
F8 B2 F7 107.7(9) . . ?
C1 N1 Pd 118.7(5) . . ?
C5 N1 Pd 122.6(5) . . ?
C5 N1 C1 118.6(6) . . ?
N3 N2 C9 115.7(7) . . ?
C12 N2 N3 113.3(8) . . ?
C12 N2 C9 130.9(9) . . ?
C14 N3 N2 105.3(9) . . ?
N5 N4 C13 109.4(9) . . ?
N4 N5 C17 108.3(9) . . ?
N7 N6 C18 113.1(7) . . ?
N7 N6 C22 117.4(7) . . ?
C18 N6 C22 129.3(7) . . ?
C19 N7 N6 102.7(7) . . ?
C31 N8 Pd 120.8(5) . 2_666 ?
C31 N8 C32 119.8(6) . . ?
C32 N8 Pd 119.2(4) . 2_666 ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(7) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 117.1(7) . . ?
C1 C2 C6 120.3(7) . . ?
C3 C2 C6 122.6(7) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.7(7) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.5(7) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C2 122.3(8) . . ?
C7 C6 C11 118.1(9) . . ?
C11 C6 C2 119.0(8) . . ?
C7S C6 C2 118.9(8) . . ?
C11S C6 C2 124.1(12) . . ?
C11S C6 C7S 116.8(12) . . ?
C6 C7 H7 118.8 . . ?
C6 C7 C8 122.3(12) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.7(12) . . ?
C9 C8 H8 118.7 . . ?
C8 C9 N2 119.0(9) . . ?
C8 C9 C10 117.9(10) . . ?
C10 C9 N2 122.3(8) . . ?
C8S C9 N2 118.6(9) . . ?
C10S C9 N2 122.4(13) . . ?
C10S C9 C8S 118.7(14) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(12) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 121.1 . . ?
C10 C11 C6 117.9(11) . . ?
C10 C11 H11 121.1 . . ?
N2 C12 C13 103.2(9) . . ?
N2 C12 C15 123.2(10) . . ?
C13 C12 C15 133.6(10) . . ?
C12 C13 N4 134.0(10) . . ?
C14 C13 N4 117.2(9) . . ?
C14 C13 C12 108.9(9) . . ?
N3 C14 C13 109.2(10) . . ?
N3 C14 C16 123.3(11) . . ?
C13 C14 C16 127.5(10) . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N5 118.5(8) . . ?
C18 C17 C19 105.3(8) . . ?
C19 C17 N5 136.2(8) . . ?
N6 C18 C17 106.0(8) . . ?
N6 C18 C20 125.5(8) . . ?
C17 C18 C20 128.4(8) . . ?
N7 C19 C17 112.8(7) . . ?
N7 C19 C21 116.8(8) . . ?
C17 C19 C21 130.3(9) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N6 118.9(7) . . ?
C23 C22 C27 118.8(7) . . ?
C27 C22 N6 122.3(8) . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(7) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.1(7) . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 117.8(7) . . ?
C24 C25 C28 121.1(7) . . ?
C26 C25 C28 121.1(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(7) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.5 . . ?
C26 C27 C22 121.1(8) . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C25 121.8(6) . . ?
C32 C28 C25 121.2(6) . . ?
C32 C28 C29 116.9(6) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.7(7) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.5(7) . . ?
C31 C30 H30 119.7 . . ?
N8 C31 C30 120.8(7) . . ?
N8 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
N8 C32 C28 123.2(6) . . ?
N8 C32 H32 118.4 . . ?
C28 C32 H32 118.4 . . ?
C1' N1' Pd 119.2(4) . . ?
C1' N1' C5' 119.2(6) . . ?
C5' N1' Pd 121.5(5) . . ?
N3' N2' C9' 117.7(6) . . ?
C12' N2' N3' 112.6(6) . . ?
C12' N2' C9' 129.7(6) . . ?
C14' N3' N2' 105.6(6) . . ?
N5' N4' C13' 113.0(8) . . ?
N4' N5' C17' 109.8(8) . . ?
N7' N6' C18' 113.0(7) . . ?
N7' N6' C22' 116.5(7) . . ?
C18' N6' C22' 130.4(8) . . ?
N6' N7' C19' 103.4(8) . . ?
C31' N8' Pd 121.9(5) . 2_666 ?
C32' N8' Pd 119.2(5) . 2_666 ?
C32' N8' C31' 118.9(6) . . ?
N1' C1' H1' 118.2 . . ?
N1' C1' C2' 123.6(6) . . ?
C2' C1' H1' 118.2 . . ?
C1' C2' C3' 116.1(7) . . ?
C1' C2' C6' 120.5(6) . . ?
C3' C2' C6' 123.4(6) . . ?
C2' C3' H3' 119.7 . . ?
C4' C3' C2' 120.6(7) . . ?
C4' C3' H3' 119.7 . . ?
C3' C4' H4' 120.2 . . ?
C5' C4' C3' 119.5(7) . . ?
C5' C4' H4' 120.2 . . ?
N1' C5' C4' 121.0(7) . . ?
N1' C5' H5' 119.5 . . ?
C4' C5' H5' 119.5 . . ?
C7' C6' C2' 121.8(6) . . ?
C7' C6' C11' 117.7(7) . . ?
C11' C6' C2' 120.5(6) . . ?
C6' C7' H7' 119.2 . . ?
C8' C7' C6' 121.5(7) . . ?
C8' C7' H7' 119.2 . . ?
C7' C8' H8' 119.7 . . ?
C7' C8' C9' 120.5(7) . . ?
C9' C8' H8' 119.7 . . ?
C8' C9' N2' 119.8(6) . . ?
C8' C9' C10' 119.6(7) . . ?
C10' C9' N2' 120.4(6) . . ?
C9' C10' H10' 120.2 . . ?
C11' C10' C9' 119.6(7) . . ?
C11' C10' H10' 120.2 . . ?
C6' C11' H11' 119.5 . . ?
C10' C11' C6' 121.0(7) . . ?
C10' C11' H11' 119.5 . . ?
N2' C12' C13' 104.7(6) . . ?
N2' C12' C15' 125.0(7) . . ?
C13' C12' C15' 130.3(7) . . ?
C12' C13' N4' 134.0(7) . . ?
C12' C13' C14' 107.0(7) . . ?
C14' C13' N4' 118.8(7) . . ?
N3' C14' C13' 110.2(7) . . ?
N3' C14' C16' 120.5(7) . . ?
C13' C14' C16' 129.3(8) . . ?
C12' C15' H15D 109.5 . . ?
C12' C15' H15E 109.5 . . ?
C12' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14' C16' H16D 109.5 . . ?
C14' C16' H16E 109.5 . . ?
C14' C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C18' C17' N5' 120.5(9) . . ?
C19' C17' N5' 131.8(9) . . ?
C19' C17' C18' 107.6(8) . . ?
N6' C18' C20' 127.3(8) . . ?
C17' C18' N6' 105.1(8) . . ?
C17' C18' C20' 127.6(9) . . ?
N7' C19' C21' 114.1(9) . . ?
C17' C19' N7' 110.7(8) . . ?
C17' C19' C21' 134.8(9) . . ?
C18' C20' H20D 109.5 . . ?
C18' C20' H20E 109.5 . . ?
C18' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19' C21' H21D 109.5 . . ?
C19' C21' H21E 109.5 . . ?
C19' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C23' C22' N6' 119.0(8) . . ?
C27' C22' N6' 124.2(8) . . ?
C27' C22' C23' 116.7(8) . . ?
C22' C23' H23' 119.4 . . ?
C24' C23' C22' 121.3(9) . . ?
C24' C23' H23' 119.4 . . ?
C23' C24' H24' 119.2 . . ?
C25' C24' C23' 121.5(9) . . ?
C25' C24' H24' 119.2 . . ?
C24' C25' C26' 116.2(8) . . ?
C24' C25' C28' 122.6(7) . . ?
C26' C25' C28' 121.2(7) . . ?
C25' C26' H26' 118.8 . . ?
C27' C26' C25' 122.5(9) . . ?
C27' C26' H26' 118.8 . . ?
C22' C27' H27' 119.2 . . ?
C26' C27' C22' 121.5(9) . . ?
C26' C27' H27' 119.2 . . ?
C29' C28' C25' 122.6(7) . . ?
C32' C28' C25' 121.1(6) . . ?
C32' C28' C29' 116.3(6) . . ?
C28' C29' H29' 119.9 . . ?
C30' C29' C28' 120.3(7) . . ?
C30' C29' H29' 119.9 . . ?
C29' C30' H30' 120.2 . . ?
C29' C30' C31' 119.7(7) . . ?
C31' C30' H30' 120.2 . . ?
N8' C31' C30' 121.4(7) . . ?
N8' C31' H31' 119.3 . . ?
C30' C31' H31' 119.3 . . ?
N8' C32' C28' 123.5(6) . . ?
N8' C32' H32' 118.2 . . ?
C28' C32' H32' 118.2 . . ?
C6 C7S H7S 120.9 . . ?
C6 C7S C8S 118.1(12) . . ?
C8S C7S H7S 120.9 . . ?
C9 C8S H8S 119.2 . . ?
C7S C8S C9 121.5(12) . . ?
C7S C8S H8S 119.2 . . ?
C9 C10S H10S 119.6 . . ?
C9 C10S C11S 121(2) . . ?
C11S C10S H10S 119.6 . . ?
C6 C11S C10S 124(2) . . ?
C6 C11S H11S 118.1 . . ?
C10S C11S H11S 118.1 . . ?

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
Pd N1 C1 C2 -178.1(6) . . . . ?
Pd N1 C5 C4 179.1(6) . . . . ?
Pd N8 C31 C30 -175.1(5) 2_666 . . . ?
Pd N8 C32 C28 174.9(5) 2_666 . . . ?
Pd N1' C1' C2' -176.7(5) . . . . ?
Pd N1' C5' C4' 176.7(7) . . . . ?
Pd N8' C31' C30' 176.2(6) 2_666 . . . ?
Pd N8' C32' C28' -176.5(5) 2_666 . . . ?
N1 C1 C2 C3 -0.4(12) . . . . ?
N1 C1 C2 C6 179.7(7) . . . . ?
N2 N3 C14 C13 0.2(15) . . . . ?
N2 N3 C14 C16 179.8(14) . . . . ?
N2 C9 C10 C11 -179.2(13) . . . . ?
N2 C9 C8S C7S -177.2(13) . . . . ?
N2 C9 C10S C11S 177.7(16) . . . . ?
N2 C12 C13 N4 -175.7(13) . . . . ?
N2 C12 C13 C14 2.5(15) . . . . ?
N3 N2 C9 C8 -33.6(16) . . . . ?
N3 N2 C9 C10 156.7(13) . . . . ?
N3 N2 C9 C8S 31.0(15) . . . . ?
N3 N2 C9 C10S -142.1(17) . . . . ?
N3 N2 C12 C13 -2.5(14) . . . . ?
N3 N2 C12 C15 177.2(13) . . . . ?
N4 N5 C17 C18 -174.5(10) . . . . ?
N4 N5 C17 C19 5.9(18) . . . . ?
N4 C13 C14 N3 176.8(11) . . . . ?
N4 C13 C14 C16 -3(2) . . . . ?
N5 N4 C13 C12 -3.2(19) . . . . ?
N5 N4 C13 C14 178.6(12) . . . . ?
N5 C17 C18 N6 178.8(9) . . . . ?
N5 C17 C18 C20 -4.2(18) . . . . ?
N5 C17 C19 N7 -177.9(11) . . . . ?
N5 C17 C19 C21 -1(2) . . . . ?
N6 N7 C19 C17 -2.2(11) . . . . ?
N6 N7 C19 C21 -179.2(9) . . . . ?
N6 C22 C23 C24 179.9(8) . . . . ?
N6 C22 C27 C26 180.0(9) . . . . ?
N7 N6 C18 C17 0.2(12) . . . . ?
N7 N6 C18 C20 -177.0(10) . . . . ?
N7 N6 C22 C23 36.3(12) . . . . ?
N7 N6 C22 C27 -141.4(9) . . . . ?
C1 N1 C5 C4 0.5(12) . . . . ?
C1 C2 C3 C4 -0.7(13) . . . . ?
C1 C2 C6 C7 -140.3(11) . . . . ?
C1 C2 C6 C11 30.3(13) . . . . ?
C1 C2 C6 C7S 155.8(11) . . . . ?
C1 C2 C6 C11S -29.3(17) . . . . ?
C2 C3 C4 C5 1.6(14) . . . . ?
C2 C6 C7 C8 177.8(13) . . . . ?
C2 C6 C11 C10 -179.1(13) . . . . ?
C2 C6 C7S C8S 179.2(12) . . . . ?
C2 C6 C11S C10S -178.4(17) . . . . ?
C3 C2 C6 C7 39.8(14) . . . . ?
C3 C2 C6 C11 -149.6(11) . . . . ?
C3 C2 C6 C7S -24.2(14) . . . . ?
C3 C2 C6 C11S 150.8(15) . . . . ?
C3 C4 C5 N1 -1.6(14) . . . . ?
C5 N1 C1 C2 0.4(11) . . . . ?
C6 C2 C3 C4 179.3(8) . . . . ?
C6 C7 C8 C9 4(3) . . . . ?
C6 C7S C8S C9 -1(2) . . . . ?
C7 C6 C11 C10 -8(2) . . . . ?
C7 C8 C9 N2 177.0(14) . . . . ?
C7 C8 C9 C10 -13(2) . . . . ?
C8 C9 C10 C11 11(2) . . . . ?
C9 N2 N3 C14 180.0(10) . . . . ?
C9 N2 C12 C13 179.3(10) . . . . ?
C9 N2 C12 C15 -1(2) . . . . ?
C9 C10 C11 C6 -1(2) . . . . ?
C9 C10S C11S C6 -1(4) . . . . ?
C11 C6 C7 C8 7(2) . . . . ?
C12 N2 N3 C14 1.5(15) . . . . ?
C12 N2 C9 C8 144.6(15) . . . . ?
C12 N2 C9 C10 -25(2) . . . . ?
C12 N2 C9 C8S -150.9(14) . . . . ?
C12 N2 C9 C10S 36(2) . . . . ?
C12 C13 C14 N3 -1.8(17) . . . . ?
C12 C13 C14 C16 178.7(15) . . . . ?
C13 N4 N5 C17 177.3(9) . . . . ?
C15 C12 C13 N4 5(3) . . . . ?
C15 C12 C13 C14 -177.1(16) . . . . ?
C18 N6 N7 C19 1.2(11) . . . . ?
C18 N6 C22 C23 -149.4(11) . . . . ?
C18 N6 C22 C27 32.9(16) . . . . ?
C18 C17 C19 N7 2.4(12) . . . . ?
C18 C17 C19 C21 178.9(11) . . . . ?
C19 C17 C18 N6 -1.5(12) . . . . ?
C19 C17 C18 C20 175.6(12) . . . . ?
C22 N6 N7 C19 176.4(8) . . . . ?
C22 N6 C18 C17 -174.3(9) . . . . ?
C22 N6 C18 C20 8.5(19) . . . . ?
C22 C23 C24 C25 -0.4(13) . . . . ?
C23 C22 C27 C26 2.3(15) . . . . ?
C23 C24 C25 C26 3.1(12) . . . . ?
C23 C24 C25 C28 -177.8(7) . . . . ?
C24 C25 C26 C27 -3.2(13) . . . . ?
C24 C25 C28 C29 -37.8(11) . . . . ?
C24 C25 C28 C32 138.3(8) . . . . ?
C25 C26 C27 C22 0.5(15) . . . . ?
C25 C28 C29 C30 177.1(7) . . . . ?
C25 C28 C32 N8 -176.4(7) . . . . ?
C26 C25 C28 C29 141.3(8) . . . . ?
C26 C25 C28 C32 -42.6(11) . . . . ?
C27 C22 C23 C24 -2.4(14) . . . . ?
C28 C25 C26 C27 177.7(8) . . . . ?
C28 C29 C30 C31 -1.1(12) . . . . ?
C29 C28 C32 N8 -0.2(10) . . . . ?
C29 C30 C31 N8 0.6(12) . . . . ?
C31 N8 C32 C28 -0.3(10) . . . . ?
C32 N8 C31 C30 0.1(11) . . . . ?
C32 C28 C29 C30 0.9(11) . . . . ?
N1' C1' C2' C3' 0.3(11) . . . . ?
N1' C1' C2' C6' 179.3(6) . . . . ?
N2' N3' C14' C13' 1.2(9) . . . . ?
N2' N3' C14' C16' 179.5(7) . . . . ?
N2' C9' C10' C11' 178.3(8) . . . . ?
N2' C12' C13' N4' 175.7(9) . . . . ?
N2' C12' C13' C14' 0.9(9) . . . . ?
N3' N2' C9' C8' 37.5(10) . . . . ?
N3' N2' C9' C10' -138.6(8) . . . . ?
N3' N2' C12' C13' -0.2(9) . . . . ?
N3' N2' C12' C15' -178.2(8) . . . . ?
N4' N5' C17' C18' -168.8(9) . . . . ?
N4' N5' C17' C19' 7.1(15) . . . . ?
N4' C13' C14' N3' -177.0(7) . . . . ?
N4' C13' C14' C16' 4.8(13) . . . . ?
N5' N4' C13' C12' 6.4(14) . . . . ?
N5' N4' C13' C14' -179.3(8) . . . . ?
N5' C17' C18' N6' -179.5(8) . . . . ?
N5' C17' C18' C20' 2.3(16) . . . . ?
N5' C17' C19' N7' 179.9(10) . . . . ?
N5' C17' C19' C21' 7(2) . . . . ?
N6' N7' C19' C17' 2.2(11) . . . . ?
N6' N7' C19' C21' 176.8(9) . . . . ?
N6' C22' C23' C24' 176.7(10) . . . . ?
N6' C22' C27' C26' -178.7(10) . . . . ?
N7' N6' C18' C17' -2.6(11) . . . . ?
N7' N6' C18' C20' 175.7(10) . . . . ?
N7' N6' C22' C23' 5.4(13) . . . . ?
N7' N6' C22' C27' -176.2(10) . . . . ?
C1' N1' C5' C4' 1.0(12) . . . . ?
C1' C2' C3' C4' 0.1(12) . . . . ?
C1' C2' C6' C7' 145.7(8) . . . . ?
C1' C2' C6' C11' -31.3(11) . . . . ?
C2' C3' C4' C5' 0.0(14) . . . . ?
C2' C6' C7' C8' -178.5(7) . . . . ?
C2' C6' C11' C10' 178.4(8) . . . . ?
C3' C2' C6' C7' -35.5(11) . . . . ?
C3' C2' C6' C11' 147.6(8) . . . . ?
C3' C4' C5' N1' -0.6(14) . . . . ?
C5' N1' C1' C2' -0.9(11) . . . . ?
C6' C2' C3' C4' -178.9(8) . . . . ?
C6' C7' C8' C9' 2.1(13) . . . . ?
C7' C6' C11' C10' 1.3(12) . . . . ?
C7' C8' C9' N2' -178.5(7) . . . . ?
C7' C8' C9' C10' -2.4(13) . . . . ?
C8' C9' C10' C11' 2.2(13) . . . . ?
C9' N2' N3' C14' 177.4(6) . . . . ?
C9' N2' C12' C13' -177.9(7) . . . . ?
C9' N2' C12' C15' 4.2(14) . . . . ?
C9' C10' C11' C6' -1.7(13) . . . . ?
C11' C6' C7' C8' -1.5(12) . . . . ?
C12' N2' N3' C14' -0.6(9) . . . . ?
C12' N2' C9' C8' -145.0(8) . . . . ?
C12' N2' C9' C10' 38.9(12) . . . . ?
C12' C13' C14' N3' -1.3(9) . . . . ?
C12' C13' C14' C16' -179.5(8) . . . . ?
C13' N4' N5' C17' -177.8(7) . . . . ?
C15' C12' C13' N4' -6.5(16) . . . . ?
C15' C12' C13' C14' 178.7(9) . . . . ?
C18' N6' N7' C19' 0.3(10) . . . . ?
C18' N6' C22' C23' -172.3(10) . . . . ?
C18' N6' C22' C27' 6.1(16) . . . . ?
C18' C17' C19' N7' -3.8(12) . . . . ?
C18' C17' C19' C21' -176.9(12) . . . . ?
C19' C17' C18' N6' 3.7(11) . . . . ?
C19' C17' C18' C20' -174.5(10) . . . . ?
C22' N6' N7' C19' -177.8(8) . . . . ?
C22' N6' C18' C17' 175.2(9) . . . . ?
C22' N6' C18' C20' -6.5(16) . . . . ?
C22' C23' C24' C25' 0.1(19) . . . . ?
C23' C22' C27' C26' -0.3(17) . . . . ?
C23' C24' C25' C26' 3.5(16) . . . . ?
C23' C24' C25' C28' -178.5(10) . . . . ?
C24' C25' C26' C27' -5.7(15) . . . . ?
C24' C25' C28' C29' -29.8(13) . . . . ?
C24' C25' C28' C32' 147.5(9) . . . . ?
C25' C26' C27' C22' 4.2(18) . . . . ?
C25' C28' C29' C30' 175.2(7) . . . . ?
C25' C28' C32' N8' -176.6(7) . . . . ?
C26' C25' C28' C29' 148.1(9) . . . . ?
C26' C25' C28' C32' -34.6(12) . . . . ?
C27' C22' C23' C24' -1.9(17) . . . . ?
C28' C25' C26' C27' 176.2(9) . . . . ?
C28' C29' C30' C31' 2.1(12) . . . . ?
C29' C28' C32' N8' 0.8(11) . . . . ?
C29' C30' C31' N8' -0.4(12) . . . . ?
C31' N8' C32' C28' 0.8(11) . . . . ?
C32' N8' C31' C30' -1.1(11) . . . . ?
C32' C28' C29' C30' -2.3(11) . . . . ?
C7S C6 C11S C10S -3(3) . . . . ?
C8S C9 C10S C11S 5(3) . . . . ?
C10S C9 C8S C7S -4(2) . . . . ?
C11S C6 C7S C8S 4(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 342 electrons were 
found in a volume of 1264Å³ in 1 void per unit cell. 
This is consistent with the presence of 
16[C2H3N] per formula unit 
which account for 352 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 -0.986 -0.486 1264.3 342.0 '16 C2H3N'

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

#------------------------------------------------------------------------------
