# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2024

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2283578'
loop_
_audit_author_name
_audit_author_address
'Prasenjit Sarkar'
;IIT Guwahati
India
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H72 N3 O3 Pd3 Se3'
_chemical_compound_source        synthesis
_exptl_crystal_recrystallization_method 'chloroform and acetonitrile'
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_diffrn_ambient_temperature      100.00(13)
_chemical_formula_weight         1439.28

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'
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'
Se Se -0.0929 2.2259 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0778(3)
_cell_length_b                   15.5286(3)
_cell_length_c                   31.7803(4)
_cell_angle_alpha                79.8730(10)
_cell_angle_beta                 77.5150(10)
_cell_angle_gamma                64.584(2)
_cell_volume                     6099.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.00(13)
_cell_measurement_reflns_used    17351
_cell_measurement_theta_min      2.6250
_cell_measurement_theta_max      28.5460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             2868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_exptl_absorpt_coefficient_mu    2.709
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.28840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41832
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.247
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21485
_reflns_number_gt                17281
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+2.2813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21485
_refine_ls_number_parameters     1333
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1126
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Pd4 Pd 0.37386(3) 0.92509(3) 0.23886(2) 0.01186(10) Uani 1 1 d . . . . .
Pd6 Pd 0.28099(4) 0.76241(3) 0.21717(2) 0.01244(10) Uani 1 1 d . . . . .
Pd1 Pd 0.41410(4) 0.11565(3) 0.35924(2) 0.01229(10) Uani 1 1 d . . . . .
Pd3 Pd 0.36913(4) 0.31631(3) 0.28391(2) 0.01276(10) Uani 1 1 d . . . . .
Pd2 Pd 0.18998(4) 0.20742(3) 0.29757(2) 0.01267(10) Uani 1 1 d . . . . .
Pd5 Pd 0.56455(4) 0.67913(3) 0.22739(2) 0.01200(10) Uani 1 1 d . . . . .
Se5 Se 0.50304(5) 0.79501(4) 0.27693(2) 0.01307(13) Uani 1 1 d . . . . .
Se2 Se 0.33414(5) 0.06278(4) 0.31494(2) 0.01239(13) Uani 1 1 d . . . . .
Se1 Se 0.51267(5) 0.16356(4) 0.29770(2) 0.01325(13) Uani 1 1 d . . . . .
Se6 Se 0.41435(5) 0.63744(4) 0.25299(2) 0.01365(13) Uani 1 1 d . . . . .
Se4 Se 0.23687(5) 0.87340(4) 0.26987(2) 0.01441(13) Uani 1 1 d . . . . .
Se3 Se 0.29795(5) 0.26077(4) 0.23851(2) 0.01311(13) Uani 1 1 d . . . . .
O4 O 0.4739(3) 0.9838(3) 0.20316(11) 0.0171(9) Uani 1 1 d . . . . .
O1 O 0.3375(3) 0.0860(3) 0.41841(11) 0.0180(9) Uani 1 1 d . . . . .
O3 O 0.3994(3) 0.3881(3) 0.32409(11) 0.0173(9) Uani 1 1 d . . . . .
O6 O 0.1760(3) 0.8520(3) 0.17723(12) 0.0181(9) Uani 1 1 d . . . . .
O5 O 0.6417(3) 0.5844(3) 0.18145(11) 0.0179(9) Uani 1 1 d . . . . .
O2 O 0.0483(3) 0.3230(3) 0.29325(12) 0.0205(9) Uani 1 1 d . . . . .
N4 N 0.2658(4) 1.0389(3) 0.20964(13) 0.0105(10) Uani 1 1 d . . . . .
N2 N 0.0995(4) 0.1690(3) 0.34790(13) 0.0148(10) Uani 1 1 d . . . . .
N3 N 0.2562(4) 0.4462(3) 0.27262(13) 0.0118(10) Uani 1 1 d . . . . .
N6 N 0.3158(4) 0.6728(3) 0.17280(14) 0.0143(10) Uani 1 1 d . . . . .
N5 N 0.6891(4) 0.7149(3) 0.20526(13) 0.0123(10) Uani 1 1 d . . . . .
N1 N 0.4862(4) 0.1543(3) 0.39619(13) 0.0151(10) Uani 1 1 d . . . . .
C40 C 0.2427(5) 0.0155(4) 0.35768(17) 0.0151(12) Uani 1 1 d . . . . .
C61 C 0.3126(4) 1.0863(4) 0.17696(16) 0.0120(12) Uani 1 1 d . . . . .
C95 C 0.7078(4) 0.7755(4) 0.22711(15) 0.0099(11) Uani 1 1 d . . . . .
C62 C 0.4249(5) 1.0546(4) 0.17578(16) 0.0138(12) Uani 1 1 d . . . . .
C75 C 0.1570(5) 1.0631(4) 0.22347(17) 0.0169(13) Uani 1 1 d . . . . .
C35 C 0.1364(5) 0.0742(4) 0.36813(17) 0.0175(13) Uani 1 1 d . . . . .
C42 C 0.3226(4) 0.4732(4) 0.32841(17) 0.0135(12) Uani 1 1 d . . . . .
C80 C 0.1288(5) 0.9907(4) 0.24832(17) 0.0174(13) Uani 1 1 d . . . . .
C100 C 0.6278(4) 0.8223(4) 0.26019(16) 0.0127(12) Uani 1 1 d . . . . .
C39 C 0.2858(5) -0.0790(4) 0.37536(16) 0.0173(13) Uani 1 1 d . . . . .
H39 H 0.357805 -0.117180 0.367958 0.021 Uiso 1 1 calc R U . . .
C21 C 0.0089(5) 0.2448(4) 0.36110(18) 0.0167(13) Uani 1 1 d . . . . .
C99 C 0.6378(5) 0.8856(4) 0.28274(17) 0.0172(13) Uani 1 1 d . . . . .
H99 H 0.582454 0.918021 0.303796 0.021 Uiso 1 1 calc R U . . .
C115 C 0.3797(5) 0.5748(4) 0.18006(17) 0.0153(13) Uani 1 1 d . . . . .
C56 C 0.1988(5) 0.3887(4) 0.22164(16) 0.0149(13) Uani 1 1 d . . . . .
C15 C 0.5712(5) 0.1805(4) 0.37694(16) 0.0142(12) Uani 1 1 d . . . . .
C43 C 0.3182(4) 0.5339(4) 0.35804(16) 0.0130(12) Uani 1 1 d . . . . .
C2 C 0.3625(5) 0.1141(4) 0.44872(17) 0.0158(13) Uani 1 1 d . . . . .
C101 C 0.2784(5) 0.7195(4) 0.13577(17) 0.0143(12) Uani 1 1 d . . . . .
C55 C 0.1975(4) 0.4676(4) 0.23888(16) 0.0126(12) Uani 1 1 d . . . . .
C41 C 0.2399(5) 0.5053(4) 0.30209(17) 0.0162(13) Uani 1 1 d . . . . .
C1 C 0.4394(5) 0.1562(4) 0.43879(16) 0.0141(12) Uani 1 1 d . . . . .
C116 C 0.4370(5) 0.5455(4) 0.21391(16) 0.0131(12) Uani 1 1 d . . . . .
C102 C 0.1992(5) 0.8168(4) 0.14024(18) 0.0164(13) Uani 1 1 d . . . . .
C81 C 0.7452(5) 0.6765(4) 0.16729(17) 0.0163(13) Uani 1 1 d . . . . .
C76 C 0.0765(5) 1.1533(4) 0.21728(18) 0.0224(14) Uani 1 1 d . . . . .
H76 H 0.093947 1.204040 0.203874 0.027 Uiso 1 1 calc R U . . .
C22 C -0.0180(5) 0.3265(4) 0.32920(17) 0.0159(13) Uani 1 1 d . . . . .
C63 C 0.4831(5) 1.1016(4) 0.14483(17) 0.0134(12) Uani 1 1 d . . . . .
C82 C 0.7198(5) 0.6020(4) 0.15736(16) 0.0147(12) Uani 1 1 d . . . . .
C106 C 0.3146(5) 0.6852(4) 0.09426(17) 0.0184(13) Uani 1 1 d . . . . .
H106 H 0.369048 0.624549 0.090983 0.022 Uiso 1 1 calc R U . . .
C64 C 0.4251(5) 1.1726(4) 0.11661(17) 0.0159(13) Uani 1 1 d . . . . .
H64 H 0.460575 1.204966 0.096882 0.019 Uiso 1 1 calc R U . . .
C67 C 0.6005(5) 1.0716(4) 0.14437(17) 0.0150(12) Uani 1 1 d . . . . .
C86 C 0.8175(4) 0.7072(4) 0.13707(17) 0.0138(12) Uani 1 1 d . . . . .
H86 H 0.828445 0.759313 0.142019 0.017 Uiso 1 1 calc R U . . .
C3 C 0.3128(5) 0.1057(4) 0.49281(17) 0.0158(13) Uani 1 1 d . . . . .
C38 C 0.2204(5) -0.1155(4) 0.40404(18) 0.0209(14) Uani 1 1 d . . . . .
H38 H 0.248127 -0.178354 0.416452 0.025 Uiso 1 1 calc R U . . .
C117 C 0.5055(5) 0.4502(4) 0.22216(18) 0.0205(14) Uani 1 1 d . . . . .
H117 H 0.546830 0.432818 0.243941 0.025 Uiso 1 1 calc R U . . .
C57 C 0.1363(5) 0.4037(4) 0.19146(16) 0.0178(13) Uani 1 1 d . . . . .
H57 H 0.133807 0.351563 0.181845 0.021 Uiso 1 1 calc R U . . .
C46 C 0.1450(5) 0.5896(4) 0.31204(18) 0.0198(13) Uani 1 1 d . . . . .
H46 H 0.089147 0.608803 0.296517 0.024 Uiso 1 1 calc R U . . .
C47 C 0.4097(5) 0.5053(4) 0.38334(17) 0.0174(13) Uani 1 1 d . . . . .
C105 C 0.2711(5) 0.7393(4) 0.05904(17) 0.0174(13) Uani 1 1 d . . . . .
C84 C 0.8537(5) 0.5794(4) 0.09503(18) 0.0211(14) Uani 1 1 d . . . . .
H84 H 0.894462 0.545151 0.071484 0.025 Uiso 1 1 calc R U . . .
C83 C 0.7828(5) 0.5490(4) 0.12106(17) 0.0167(13) Uani 1 1 d . . . . .
C66 C 0.2605(5) 1.1578(4) 0.14490(16) 0.0127(12) Uani 1 1 d . . . . .
H66 H 0.188721 1.175039 0.144476 0.015 Uiso 1 1 calc R U . . .
C65 C 0.3153(5) 1.2011(4) 0.11488(16) 0.0148(12) Uani 1 1 d . . . . .
C6 C 0.4558(5) 0.1979(4) 0.47103(16) 0.0160(13) Uani 1 1 d . . . . .
H6 H 0.501237 0.229319 0.463830 0.019 Uiso 1 1 calc R U . . .
C20 C 0.5908(4) 0.1940(4) 0.33123(17) 0.0155(13) Uani 1 1 d . . . . .
C85 C 0.8709(5) 0.6610(4) 0.10094(16) 0.0156(13) Uani 1 1 d . . . . .
C60 C 0.1420(5) 0.5604(4) 0.22012(17) 0.0180(13) Uani 1 1 d . . . . .
H60 H 0.144332 0.612918 0.229413 0.022 Uiso 1 1 calc R U . . .
C79 C 0.0229(5) 1.0067(4) 0.2614(2) 0.0270(15) Uani 1 1 d . . . . .
H79 H 0.005244 0.957493 0.276877 0.032 Uiso 1 1 calc R U . . .
C120 C 0.3826(5) 0.5035(4) 0.15678(17) 0.0160(13) Uani 1 1 d . . . . .
H120 H 0.340862 0.520524 0.135144 0.019 Uiso 1 1 calc R U . . .
C44 C 0.2267(5) 0.6147(4) 0.36475(17) 0.0196(14) Uani 1 1 d . . . . .
H44 H 0.222972 0.654960 0.384086 0.023 Uiso 1 1 calc R U . . .
C48 C 0.5168(5) 0.4758(5) 0.35325(19) 0.0264(15) Uani 1 1 d . . . . .
H48A H 0.527437 0.423133 0.338194 0.040 Uiso 1 1 calc R U . . .
H48B H 0.572965 0.456760 0.369993 0.040 Uiso 1 1 calc R U . . .
H48C H 0.517283 0.528919 0.332670 0.040 Uiso 1 1 calc R U . . .
C36 C 0.0686(5) 0.0366(4) 0.39602(18) 0.0206(14) Uani 1 1 d . . . . .
H36 H -0.004089 0.073694 0.402259 0.025 Uiso 1 1 calc R U . . .
C104 C 0.1870(5) 0.8302(4) 0.06515(19) 0.0204(14) Uani 1 1 d . . . . .
H104 H 0.154717 0.864599 0.041297 0.024 Uiso 1 1 calc R U . . .
C103 C 0.1490(5) 0.8716(4) 0.10340(18) 0.0186(13) Uani 1 1 d . . . . .
C4 C 0.3368(5) 0.1438(4) 0.52306(17) 0.0194(14) Uani 1 1 d . . . . .
H4 H 0.306290 0.136789 0.551774 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6444(5) 0.1857(4) 0.39929(18) 0.0200(14) Uani 1 1 d . . . . .
H16 H 0.638750 0.170386 0.429106 0.024 Uiso 1 1 calc R U . . .
C69 C 0.6625(5) 0.9660(4) 0.13550(18) 0.0220(14) Uani 1 1 d . . . . .
H69A H 0.640562 0.926500 0.158740 0.033 Uiso 1 1 calc R U . . .
H69B H 0.737402 0.948744 0.133419 0.033 Uiso 1 1 calc R U . . .
H69C H 0.648286 0.956732 0.108808 0.033 Uiso 1 1 calc R U . . .
C26 C -0.0508(5) 0.2527(4) 0.40365(17) 0.0163(13) Uani 1 1 d . . . . .
H26 H -0.029350 0.202500 0.425146 0.020 Uiso 1 1 calc R U . . .
C119 C 0.4486(5) 0.4073(4) 0.16655(18) 0.0220(14) Uani 1 1 d . . . . .
H119 H 0.449575 0.360388 0.151625 0.026 Uiso 1 1 calc R U . . .
C68 C 0.6186(5) 1.0851(4) 0.18833(18) 0.0225(14) Uani 1 1 d . . . . .
H68A H 0.579374 1.150924 0.194082 0.034 Uiso 1 1 calc R U . . .
H68B H 0.693135 1.067393 0.187665 0.034 Uiso 1 1 calc R U . . .
H68C H 0.594643 1.045293 0.210705 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6709(5) 0.2228(4) 0.31016(18) 0.0183(13) Uani 1 1 d . . . . .
H19 H 0.679738 0.235513 0.280199 0.022 Uiso 1 1 calc R U . . .
C23 C -0.1168(5) 0.4075(4) 0.33803(17) 0.0161(13) Uani 1 1 d . . . . .
C96 C 0.8033(5) 0.7874(4) 0.22041(17) 0.0184(13) Uani 1 1 d . . . . .
H96 H 0.860246 0.752361 0.200524 0.022 Uiso 1 1 calc R U . . .
C58 C 0.0759(5) 0.4964(4) 0.17484(18) 0.0226(14) Uani 1 1 d . . . . .
H58 H 0.030885 0.506680 0.155238 0.027 Uiso 1 1 calc R U . . .
C98 C 0.7314(5) 0.9009(4) 0.27382(18) 0.0207(14) Uani 1 1 d . . . . .
H98 H 0.738227 0.944419 0.288402 0.025 Uiso 1 1 calc R U . . .
C91 C 0.9443(5) 0.6943(4) 0.06572(17) 0.0203(14) Uani 1 1 d . . . . .
C5 C 0.4048(5) 0.1927(4) 0.51344(17) 0.0180(13) Uani 1 1 d . . . . .
C97 C 0.8145(5) 0.8501(4) 0.24274(18) 0.0201(13) Uani 1 1 d . . . . .
H97 H 0.877726 0.858555 0.237084 0.024 Uiso 1 1 calc R U . . .
C37 C 0.1132(5) -0.0580(4) 0.41421(18) 0.0226(15) Uani 1 1 d . . . . .
H37 H 0.069658 -0.082906 0.433682 0.027 Uiso 1 1 calc R U . . .
C59 C 0.0845(5) 0.5734(4) 0.18819(16) 0.0167(13) Uani 1 1 d . . . . .
H59 H 0.050351 0.634711 0.175108 0.020 Uiso 1 1 calc R U . . .
C112 C 0.3197(5) 0.7026(4) 0.01432(17) 0.0195(13) Uani 1 1 d . . . . .
C14 C 0.4410(6) 0.1697(5) 0.58946(18) 0.0284(16) Uani 1 1 d . . . . .
H14A H 0.386563 0.145739 0.599096 0.043 Uiso 1 1 calc R U . . .
H14B H 0.444436 0.201469 0.612047 0.043 Uiso 1 1 calc R U . . .
H14C H 0.508424 0.117355 0.582457 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2325(5) 0.0587(4) 0.50459(17) 0.0171(13) Uani 1 1 d . . . . .
C18 C 0.7369(5) 0.2326(4) 0.33282(18) 0.0223(14) Uani 1 1 d . . . . .
H18 H 0.790124 0.252226 0.318274 0.027 Uiso 1 1 calc R U . . .
C45 C 0.1364(5) 0.6412(4) 0.34394(19) 0.0226(14) Uani 1 1 d . . . . .
C73 C 0.2862(5) 1.3664(4) 0.07899(19) 0.0219(14) Uani 1 1 d . . . . .
H73A H 0.255234 1.392332 0.106433 0.033 Uiso 1 1 calc R U . . .
H73B H 0.254306 1.413200 0.056400 0.033 Uiso 1 1 calc R U . . .
H73C H 0.361465 1.349711 0.074061 0.033 Uiso 1 1 calc R U . . .
C24 C -0.1720(5) 0.4087(4) 0.37878(17) 0.0181(13) Uani 1 1 d . . . . .
H24 H -0.235474 0.461741 0.385001 0.022 Uiso 1 1 calc R U . . .
C77 C -0.0295(5) 1.1692(5) 0.2307(2) 0.0289(16) Uani 1 1 d . . . . .
H77 H -0.082476 1.229852 0.225598 0.035 Uiso 1 1 calc R U . . .
C17 C 0.7252(5) 0.2134(4) 0.37731(18) 0.0219(14) Uani 1 1 d . . . . .
H17 H 0.771322 0.219117 0.392584 0.026 Uiso 1 1 calc R U . . .
C11 C 0.4145(5) 0.2408(4) 0.54916(18) 0.0230(14) Uani 1 1 d . . . . .
C25 C -0.1394(5) 0.3341(4) 0.41269(17) 0.0179(13) Uani 1 1 d . . . . .
C49 C 0.4118(5) 0.4201(4) 0.41652(18) 0.0260(15) Uani 1 1 d . . . . .
H49A H 0.345898 0.438331 0.436328 0.039 Uiso 1 1 calc R U . . .
H49B H 0.469823 0.401172 0.432230 0.039 Uiso 1 1 calc R U . . .
H49C H 0.420967 0.367508 0.401773 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2832(5) -0.0407(4) 0.48999(17) 0.0233(15) Uani 1 1 d . . . . .
H9A H 0.235460 -0.071893 0.500225 0.035 Uiso 1 1 calc R U . . .
H9B H 0.348393 -0.076822 0.501509 0.035 Uiso 1 1 calc R U . . .
H9C H 0.298124 -0.036778 0.458945 0.035 Uiso 1 1 calc R U . . .
C88 C 0.6505(5) 0.4954(5) 0.1035(2) 0.0318(17) Uani 1 1 d . . . . .
H88A H 0.641522 0.441417 0.097088 0.048 Uiso 1 1 calc R U . . .
H88B H 0.638708 0.543090 0.079215 0.048 Uiso 1 1 calc R U . . .
H88C H 0.600163 0.521889 0.128466 0.048 Uiso 1 1 calc R U . . .
C72 C 0.1466(5) 1.3052(4) 0.08350(19) 0.0235(14) Uani 1 1 d . . . . .
H72A H 0.132815 1.250550 0.081898 0.035 Uiso 1 1 calc R U . . .
H72B H 0.119403 1.353258 0.060495 0.035 Uiso 1 1 calc R U . . .
H72C H 0.112188 1.330708 0.110855 0.035 Uiso 1 1 calc R U . . .
C71 C 0.2661(5) 1.2753(4) 0.07913(18) 0.0194(13) Uani 1 1 d . . . . .
C50 C 0.3973(5) 0.5876(4) 0.4075(2) 0.0275(15) Uani 1 1 d . . . . .
H50A H 0.397399 0.641025 0.387108 0.041 Uiso 1 1 calc R U . . .
H50B H 0.455370 0.566738 0.423395 0.041 Uiso 1 1 calc R U . . .
H50C H 0.331244 0.606484 0.427260 0.041 Uiso 1 1 calc R U . . .
C27 C -0.1541(5) 0.4908(4) 0.30277(18) 0.0209(14) Uani 1 1 d . . . . .
C118 C 0.5122(5) 0.3813(4) 0.19815(18) 0.0233(15) Uani 1 1 d . . . . .
H118 H 0.559228 0.317883 0.203193 0.028 Uiso 1 1 calc R U . . .
C114 C 0.3488(6) 0.5950(4) 0.0159(2) 0.0327(17) Uani 1 1 d . . . . .
H11A H 0.398583 0.560531 0.035715 0.049 Uiso 1 1 calc R U . . .
H11B H 0.380483 0.573971 -0.012404 0.049 Uiso 1 1 calc R U . . .
H11C H 0.285687 0.583078 0.025546 0.049 Uiso 1 1 calc R U . . .
C70 C 0.6465(5) 1.1319(4) 0.10981(18) 0.0226(14) Uani 1 1 d . . . . .
H70A H 0.635439 1.126297 0.081818 0.034 Uiso 1 1 calc R U . . .
H70B H 0.721374 1.109447 0.110128 0.034 Uiso 1 1 calc R U . . .
H70C H 0.611309 1.197808 0.115845 0.034 Uiso 1 1 calc R U . . .
C113 C 0.2425(5) 0.7542(4) -0.01840(17) 0.0233(14) Uani 1 1 d . . . . .
H11D H 0.177531 0.745605 -0.008020 0.035 Uiso 1 1 calc R U . . .
H11E H 0.274259 0.728075 -0.045764 0.035 Uiso 1 1 calc R U . . .
H11F H 0.227277 0.821309 -0.021872 0.035 Uiso 1 1 calc R U . . .
C107 C 0.0614(6) 0.9722(5) 0.1078(2) 0.0282(15) Uani 1 1 d . . . . .
C74 C 0.3187(5) 1.2331(5) 0.03534(18) 0.0296(16) Uani 1 1 d . . . . .
H74A H 0.394543 1.211823 0.032293 0.044 Uiso 1 1 calc R U . . .
H74B H 0.292479 1.281370 0.012267 0.044 Uiso 1 1 calc R U . . .
H74C H 0.301964 1.179930 0.034165 0.044 Uiso 1 1 calc R U . . .
C30 C -0.2605(5) 0.5697(4) 0.31851(19) 0.0251(15) Uani 1 1 d . . . . .
H30A H -0.311951 0.542821 0.329782 0.038 Uiso 1 1 calc R U . . .
H30B H -0.284344 0.616904 0.294801 0.038 Uiso 1 1 calc R U . . .
H30C H -0.252410 0.599161 0.340867 0.038 Uiso 1 1 calc R U . . .
C87 C 0.7642(5) 0.4629(5) 0.11276(19) 0.0264(15) Uani 1 1 d . . . . .
C34 C -0.3190(5) 0.4084(5) 0.46024(18) 0.0258(15) Uani 1 1 d . . . . .
H34A H -0.347998 0.374560 0.447911 0.039 Uiso 1 1 calc R U . . .
H34B H -0.331040 0.469269 0.443824 0.039 Uiso 1 1 calc R U . . .
H34C H -0.353163 0.418206 0.489664 0.039 Uiso 1 1 calc R U . . .
C31 C -0.1999(5) 0.3500(4) 0.45916(18) 0.0195(13) Uani 1 1 d . . . . .
C109 C 0.1065(6) 1.0398(4) 0.1173(2) 0.0327(17) Uani 1 1 d . . . . .
H10A H 0.136174 1.015936 0.143583 0.049 Uiso 1 1 calc R U . . .
H10B H 0.050350 1.102532 0.120300 0.049 Uiso 1 1 calc R U . . .
H10C H 0.160972 1.043221 0.093792 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5008(6) 0.2796(5) 0.53603(18) 0.0278(16) Uani 1 1 d . . . . .
H13A H 0.567309 0.229303 0.525873 0.042 Uiso 1 1 calc R U . . .
H13B H 0.508076 0.303272 0.560588 0.042 Uiso 1 1 calc R U . . .
H13C H 0.481260 0.330774 0.513373 0.042 Uiso 1 1 calc R U . . .
C93 C 1.0551(6) 0.6138(5) 0.0585(2) 0.0399(19) Uani 1 1 d . . . . .
H93A H 1.049820 0.558189 0.051829 0.060 Uiso 1 1 calc R U . . .
H93B H 1.086640 0.598566 0.084214 0.060 Uiso 1 1 calc R U . . .
H93C H 1.098599 0.633957 0.034805 0.060 Uiso 1 1 calc R U . . .
C78 C -0.0573(6) 1.0948(5) 0.2519(2) 0.0362(18) Uani 1 1 d . . . . .
H78 H -0.128442 1.104199 0.259490 0.043 Uiso 1 1 calc R U . . .
C29 C -0.0739(5) 0.5357(4) 0.2898(2) 0.0287(16) Uani 1 1 d . . . . .
H29A H -0.098013 0.588442 0.268202 0.043 Uiso 1 1 calc R U . . .
H29B H -0.006116 0.488782 0.278282 0.043 Uiso 1 1 calc R U . . .
H29C H -0.066899 0.558314 0.314725 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1348(5) 0.1207(5) 0.4834(2) 0.0309(16) Uani 1 1 d . . . . .
H8A H 0.155378 0.125795 0.452496 0.046 Uiso 1 1 calc R U . . .
H8B H 0.103141 0.183410 0.493346 0.046 Uiso 1 1 calc R U . . .
H8C H 0.084174 0.092204 0.490816 0.046 Uiso 1 1 calc R U . . .
C32 C -0.1548(6) 0.4042(5) 0.47960(19) 0.0341(17) Uani 1 1 d . . . . .
H32A H -0.160013 0.462188 0.461710 0.051 Uiso 1 1 calc R U . . .
H32B H -0.081510 0.364696 0.481996 0.051 Uiso 1 1 calc R U . . .
H32C H -0.194810 0.419458 0.507861 0.051 Uiso 1 1 calc R U . . .
C28 C -0.1645(7) 0.4519(5) 0.2634(2) 0.0407(19) Uani 1 1 d . . . . .
H28A H -0.223240 0.433271 0.270678 0.061 Uiso 1 1 calc R U . . .
H28B H -0.100031 0.397423 0.255301 0.061 Uiso 1 1 calc R U . . .
H28C H -0.176599 0.500899 0.239567 0.061 Uiso 1 1 calc R U . . .
C10 C 0.1968(5) 0.0504(5) 0.55404(17) 0.0273(16) Uani 1 1 d . . . . .
H10D H 0.146109 0.021923 0.560772 0.041 Uiso 1 1 calc R U . . .
H10E H 0.164435 0.113034 0.564113 0.041 Uiso 1 1 calc R U . . .
H10F H 0.257520 0.011139 0.568002 0.041 Uiso 1 1 calc R U . . .
C111 C 0.4199(5) 0.7209(5) -0.0014(2) 0.0356(18) Uani 1 1 d . . . . .
H11G H 0.401416 0.788596 -0.004483 0.053 Uiso 1 1 calc R U . . .
H11H H 0.453572 0.695685 -0.028840 0.053 Uiso 1 1 calc R U . . .
H11I H 0.468033 0.690074 0.019253 0.053 Uiso 1 1 calc R U . . .
C90 C 0.8407(6) 0.4166(5) 0.0720(2) 0.0375(19) Uani 1 1 d . . . . .
H90A H 0.912919 0.399234 0.075414 0.056 Uiso 1 1 calc R U . . .
H90B H 0.824331 0.461592 0.046899 0.056 Uiso 1 1 calc R U . . .
H90C H 0.831967 0.360405 0.068436 0.056 Uiso 1 1 calc R U . . .
C51 C 0.0313(6) 0.7226(5) 0.3602(2) 0.0335(17) Uani 1 1 d . . . . .
C94 C 0.9559(6) 0.7792(5) 0.0781(2) 0.0397(19) Uani 1 1 d . . . . .
H94A H 0.997047 0.801920 0.054390 0.060 Uiso 1 1 calc R U . . .
H94B H 0.991415 0.759644 0.102985 0.060 Uiso 1 1 calc R U . . .
H94C H 0.886708 0.829569 0.084845 0.060 Uiso 1 1 calc R U . . .
C110 C 0.0127(6) 1.0148(5) 0.0665(2) 0.0387(18) Uani 1 1 d . . . . .
H11J H 0.067058 1.018366 0.042957 0.058 Uiso 1 1 calc R U . . .
H11K H -0.041793 1.077942 0.070487 0.058 Uiso 1 1 calc R U . . .
H11L H -0.017839 0.974999 0.059960 0.058 Uiso 1 1 calc R U . . .
C108 C -0.0301(5) 0.9711(5) 0.1445(2) 0.0373(18) Uani 1 1 d . . . . .
H10G H -0.059619 0.930091 0.138422 0.056 Uiso 1 1 calc R U . . .
H10H H -0.084417 1.034872 0.146560 0.056 Uiso 1 1 calc R U . . .
H10I H -0.003034 0.947578 0.171452 0.056 Uiso 1 1 calc R U . . .
C33 C -0.1859(6) 0.2556(4) 0.48668(19) 0.0330(18) Uani 1 1 d . . . . .
H33A H -0.232237 0.268280 0.513964 0.050 Uiso 1 1 calc R U . . .
H33B H -0.113327 0.222298 0.491524 0.050 Uiso 1 1 calc R U . . .
H33C H -0.203325 0.216809 0.471846 0.050 Uiso 1 1 calc R U . . .
C89 C 0.7856(6) 0.3873(4) 0.1514(2) 0.0313(16) Uani 1 1 d . . . . .
H89A H 0.859891 0.360709 0.153719 0.047 Uiso 1 1 calc R U . . .
H89B H 0.766244 0.337387 0.147451 0.047 Uiso 1 1 calc R U . . .
H89C H 0.744131 0.416267 0.177398 0.047 Uiso 1 1 calc R U . . .
C54 C 0.0497(6) 0.8070(5) 0.3690(3) 0.051(2) Uani 1 1 d . . . . .
H54A H -0.016272 0.862903 0.370620 0.076 Uiso 1 1 calc R U . . .
H54B H 0.100736 0.818708 0.346003 0.076 Uiso 1 1 calc R U . . .
H54C H 0.076227 0.792653 0.395929 0.076 Uiso 1 1 calc R U . . .
C12 C 0.3075(6) 0.3232(5) 0.5606(2) 0.0322(16) Uani 1 1 d . . . . .
H12A H 0.289734 0.367444 0.535432 0.048 Uiso 1 1 calc R U . . .
H12B H 0.311472 0.355505 0.582913 0.048 Uiso 1 1 calc R U . . .
H12C H 0.253639 0.298746 0.570824 0.048 Uiso 1 1 calc R U . . .
C92 C 0.9012(7) 0.7209(6) 0.0241(2) 0.047(2) Uani 1 1 d . . . . .
H92A H 0.950863 0.735572 0.001428 0.071 Uiso 1 1 calc R U . . .
H92B H 0.834514 0.775924 0.026976 0.071 Uiso 1 1 calc R U . . .
H92C H 0.890496 0.668312 0.017154 0.071 Uiso 1 1 calc R U . . .
C53 C -0.0217(8) 0.6873(6) 0.3994(4) 0.133(7) Uani 1 1 d . . . . .
H53A H -0.096696 0.726796 0.402954 0.199 Uiso 1 1 calc R U . . .
H53B H 0.006783 0.689187 0.423882 0.199 Uiso 1 1 calc R U . . .
H53C H -0.009998 0.622513 0.397120 0.199 Uiso 1 1 calc R U . . .
C52 C -0.0357(9) 0.7656(8) 0.3235(4) 0.143(7) Uani 1 1 d . . . . .
H52A H -0.070429 0.725531 0.321428 0.215 Uiso 1 1 calc R U . . .
H52B H 0.009746 0.769808 0.296673 0.215 Uiso 1 1 calc R U . . .
H52C H -0.088281 0.828486 0.329537 0.215 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
Pd4 N4 2.007(4) . ?
Pd4 O4 2.036(3) . ?
Pd4 Se4 2.3587(7) . ?
Pd4 Se5 2.4061(7) . ?
Pd6 N6 1.993(4) . ?
Pd6 O6 2.038(4) . ?
Pd6 Se6 2.3678(7) . ?
Pd6 Se4 2.4099(7) . ?
Pd1 N1 2.014(4) . ?
Pd1 O1 2.039(3) . ?
Pd1 Se1 2.3461(6) . ?
Pd1 Se2 2.4100(7) . ?
Pd3 N3 1.991(4) . ?
Pd3 O3 2.049(4) . ?
Pd3 Se3 2.3737(7) . ?
Pd3 Se1 2.4093(7) . ?
Pd2 N2 1.993(4) . ?
Pd2 O2 2.044(4) . ?
Pd2 Se2 2.3672(7) . ?
Pd2 Se3 2.4125(6) . ?
Pd5 N5 2.011(4) . ?
Pd5 O5 2.043(4) . ?
Pd5 Se5 2.3527(7) . ?
Pd5 Se6 2.4080(7) . ?
Se5 C100 1.925(6) . ?
Se2 C40 1.936(5) . ?
Se1 C20 1.923(6) . ?
Se6 C116 1.935(5) . ?
Se4 C80 1.933(6) . ?
Se3 C56 1.937(6) . ?
O4 C62 1.310(6) . ?
O1 C2 1.292(6) . ?
O3 C42 1.307(7) . ?
O6 C102 1.302(7) . ?
O5 C82 1.301(6) . ?
O2 C22 1.302(6) . ?
N4 C61 1.381(6) . ?
N4 C75 1.397(7) . ?
N2 C21 1.357(7) . ?
N2 C35 1.416(7) . ?
N3 C41 1.343(7) . ?
N3 C55 1.402(7) . ?
N6 C101 1.352(7) . ?
N6 C115 1.403(7) . ?
N5 C81 1.368(7) . ?
N5 C95 1.399(6) . ?
N1 C1 1.371(6) . ?
N1 C15 1.409(7) . ?
C40 C35 1.379(8) . ?
C40 C39 1.389(8) . ?
C61 C66 1.427(7) . ?
C61 C62 1.433(8) . ?
C95 C100 1.399(7) . ?
C95 C96 1.402(8) . ?
C62 C63 1.444(7) . ?
C75 C76 1.387(8) . ?
C75 C80 1.407(7) . ?
C35 C36 1.403(8) . ?
C42 C43 1.420(7) . ?
C42 C41 1.442(8) . ?
C80 C79 1.382(8) . ?
C100 C99 1.382(7) . ?
C39 C38 1.380(8) . ?
C21 C26 1.424(7) . ?
C21 C22 1.443(7) . ?
C99 C98 1.398(8) . ?
C115 C116 1.379(8) . ?
C115 C120 1.418(7) . ?
C56 C57 1.364(8) . ?
C56 C55 1.419(7) . ?
C15 C16 1.407(8) . ?
C15 C20 1.414(7) . ?
C43 C44 1.366(8) . ?
C43 C47 1.527(8) . ?
C2 C3 1.435(7) . ?
C2 C1 1.443(8) . ?
C101 C106 1.417(8) . ?
C101 C102 1.452(8) . ?
C55 C60 1.406(8) . ?
C41 C46 1.435(8) . ?
C1 C6 1.410(7) . ?
C116 C117 1.392(8) . ?
C102 C103 1.444(8) . ?
C81 C86 1.421(7) . ?
C81 C82 1.448(8) . ?
C76 C77 1.384(8) . ?
C22 C23 1.432(8) . ?
C63 C64 1.372(8) . ?
C63 C67 1.511(8) . ?
C82 C83 1.436(7) . ?
C106 C105 1.363(8) . ?
C64 C65 1.424(8) . ?
C67 C70 1.534(7) . ?
C67 C69 1.535(8) . ?
C67 C68 1.537(8) . ?
C86 C85 1.361(8) . ?
C3 C4 1.378(8) . ?
C3 C7 1.543(7) . ?
C38 C37 1.382(9) . ?
C117 C118 1.379(8) . ?
C57 C58 1.397(8) . ?
C46 C45 1.354(8) . ?
C47 C48 1.528(8) . ?
C47 C50 1.532(8) . ?
C47 C49 1.534(7) . ?
C105 C104 1.412(8) . ?
C105 C112 1.531(8) . ?
C84 C83 1.346(8) . ?
C84 C85 1.436(8) . ?
C83 C87 1.543(8) . ?
C66 C65 1.364(7) . ?
C65 C71 1.514(7) . ?
C6 C5 1.389(7) . ?
C20 C19 1.386(7) . ?
C85 C91 1.531(7) . ?
C60 C59 1.367(8) . ?
C79 C78 1.384(9) . ?
C120 C119 1.401(8) . ?
C44 C45 1.429(9) . ?
C36 C37 1.397(8) . ?
C104 C103 1.370(8) . ?
C103 C107 1.526(9) . ?
C4 C5 1.416(8) . ?
C16 C17 1.393(8) . ?
C26 C25 1.363(8) . ?
C119 C118 1.382(9) . ?
C19 C18 1.361(8) . ?
C23 C24 1.358(7) . ?
C23 C27 1.538(7) . ?
C96 C97 1.378(8) . ?
C58 C59 1.395(8) . ?
C98 C97 1.396(8) . ?
C91 C92 1.492(8) . ?
C91 C94 1.523(8) . ?
C91 C93 1.523(9) . ?
C5 C11 1.522(8) . ?
C112 C111 1.520(8) . ?
C112 C113 1.534(8) . ?
C112 C114 1.534(8) . ?
C14 C11 1.534(8) . ?
C7 C9 1.507(8) . ?
C7 C8 1.520(8) . ?
C7 C10 1.543(7) . ?
C18 C17 1.381(8) . ?
C45 C51 1.532(9) . ?
C73 C71 1.556(8) . ?
C24 C25 1.426(7) . ?
C77 C78 1.393(8) . ?
C11 C12 1.521(9) . ?
C11 C13 1.528(8) . ?
C25 C31 1.540(8) . ?
C88 C87 1.536(9) . ?
C72 C71 1.521(8) . ?
C71 C74 1.541(8) . ?
C27 C29 1.518(8) . ?
C27 C30 1.521(8) . ?
C27 C28 1.541(9) . ?
C107 C110 1.526(8) . ?
C107 C109 1.536(8) . ?
C107 C108 1.543(9) . ?
C87 C89 1.526(8) . ?
C87 C90 1.554(8) . ?
C34 C31 1.522(8) . ?
C31 C33 1.526(8) . ?
C31 C32 1.536(8) . ?
C51 C53 1.455(10) . ?
C51 C54 1.522(9) . ?
C51 C52 1.533(12) . ?

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
N4 Pd4 O4 81.78(16) . . ?
N4 Pd4 Se4 88.04(12) . . ?
O4 Pd4 Se4 168.87(11) . . ?
N4 Pd4 Se5 176.49(12) . . ?
O4 Pd4 Se5 97.54(11) . . ?
Se4 Pd4 Se5 92.89(2) . . ?
N6 Pd6 O6 81.70(17) . . ?
N6 Pd6 Se6 87.12(14) . . ?
O6 Pd6 Se6 168.78(11) . . ?
N6 Pd6 Se4 178.86(14) . . ?
O6 Pd6 Se4 97.18(11) . . ?
Se6 Pd6 Se4 94.00(2) . . ?
N1 Pd1 O1 81.59(16) . . ?
N1 Pd1 Se1 88.66(12) . . ?
O1 Pd1 Se1 170.03(11) . . ?
N1 Pd1 Se2 177.53(14) . . ?
O1 Pd1 Se2 98.65(11) . . ?
Se1 Pd1 Se2 91.18(2) . . ?
N3 Pd3 O3 81.10(17) . . ?
N3 Pd3 Se3 87.45(13) . . ?
O3 Pd3 Se3 167.80(12) . . ?
N3 Pd3 Se1 176.65(13) . . ?
O3 Pd3 Se1 96.28(11) . . ?
Se3 Pd3 Se1 95.31(2) . . ?
N2 Pd2 O2 80.88(17) . . ?
N2 Pd2 Se2 87.49(14) . . ?
O2 Pd2 Se2 168.36(10) . . ?
N2 Pd2 Se3 177.11(13) . . ?
O2 Pd2 Se3 97.84(10) . . ?
Se2 Pd2 Se3 93.78(2) . . ?
N5 Pd5 O5 81.81(16) . . ?
N5 Pd5 Se5 87.79(12) . . ?
O5 Pd5 Se5 169.56(11) . . ?
N5 Pd5 Se6 179.19(13) . . ?
O5 Pd5 Se6 97.99(11) . . ?
Se5 Pd5 Se6 92.42(2) . . ?
C100 Se5 Pd5 93.17(16) . . ?
C100 Se5 Pd4 102.87(15) . . ?
Pd5 Se5 Pd4 99.50(2) . . ?
C40 Se2 Pd2 92.78(18) . . ?
C40 Se2 Pd1 102.32(16) . . ?
Pd2 Se2 Pd1 101.36(2) . . ?
C20 Se1 Pd1 93.29(15) . . ?
C20 Se1 Pd3 102.73(17) . . ?
Pd1 Se1 Pd3 94.42(2) . . ?
C116 Se6 Pd6 93.14(17) . . ?
C116 Se6 Pd5 102.50(16) . . ?
Pd6 Se6 Pd5 101.59(2) . . ?
C80 Se4 Pd4 92.33(16) . . ?
C80 Se4 Pd6 104.90(17) . . ?
Pd4 Se4 Pd6 95.21(2) . . ?
C56 Se3 Pd3 93.11(16) . . ?
C56 Se3 Pd2 102.19(15) . . ?
Pd3 Se3 Pd2 94.42(2) . . ?
C62 O4 Pd4 111.1(3) . . ?
C2 O1 Pd1 111.0(3) . . ?
C42 O3 Pd3 110.8(4) . . ?
C102 O6 Pd6 110.1(4) . . ?
C82 O5 Pd5 110.8(3) . . ?
C22 O2 Pd2 110.4(3) . . ?
C61 N4 C75 127.4(5) . . ?
C61 N4 Pd4 112.2(4) . . ?
C75 N4 Pd4 120.4(3) . . ?
C21 N2 C35 127.3(4) . . ?
C21 N2 Pd2 111.8(3) . . ?
C35 N2 Pd2 120.6(4) . . ?
C41 N3 C55 125.8(5) . . ?
C41 N3 Pd3 112.5(4) . . ?
C55 N3 Pd3 121.5(3) . . ?
C101 N6 C115 126.8(5) . . ?
C101 N6 Pd6 111.9(4) . . ?
C115 N6 Pd6 121.2(4) . . ?
C81 N5 C95 127.4(5) . . ?
C81 N5 Pd5 111.7(4) . . ?
C95 N5 Pd5 120.8(3) . . ?
C1 N1 C15 127.4(5) . . ?
C1 N1 Pd1 112.6(3) . . ?
C15 N1 Pd1 119.9(3) . . ?
C35 C40 C39 121.9(5) . . ?
C35 C40 Se2 119.6(4) . . ?
C39 C40 Se2 118.4(4) . . ?
N4 C61 C66 126.0(5) . . ?
N4 C61 C62 114.0(5) . . ?
C66 C61 C62 120.0(5) . . ?
C100 C95 N5 117.3(5) . . ?
C100 C95 C96 117.6(5) . . ?
N5 C95 C96 124.9(5) . . ?
O4 C62 C61 119.7(5) . . ?
O4 C62 C63 120.3(5) . . ?
C61 C62 C63 119.9(5) . . ?
C76 C75 N4 125.5(5) . . ?
C76 C75 C80 117.9(5) . . ?
N4 C75 C80 116.4(5) . . ?
C40 C35 C36 119.2(5) . . ?
C40 C35 N2 117.8(5) . . ?
C36 C35 N2 122.9(5) . . ?
O3 C42 C43 122.2(5) . . ?
O3 C42 C41 118.2(5) . . ?
C43 C42 C41 119.6(5) . . ?
C79 C80 C75 120.3(6) . . ?
C79 C80 Se4 119.0(4) . . ?
C75 C80 Se4 120.4(4) . . ?
C99 C100 C95 121.5(5) . . ?
C99 C100 Se5 118.5(4) . . ?
C95 C100 Se5 120.0(4) . . ?
C38 C39 C40 119.2(6) . . ?
N2 C21 C26 125.8(5) . . ?
N2 C21 C22 114.0(5) . . ?
C26 C21 C22 119.8(5) . . ?
C100 C99 C98 119.9(5) . . ?
C116 C115 N6 117.9(5) . . ?
C116 C115 C120 118.1(5) . . ?
N6 C115 C120 123.8(5) . . ?
C57 C56 C55 120.2(5) . . ?
C57 C56 Se3 120.7(4) . . ?
C55 C56 Se3 118.9(4) . . ?
C16 C15 N1 125.2(5) . . ?
C16 C15 C20 117.0(5) . . ?
N1 C15 C20 117.5(5) . . ?
C44 C43 C42 117.2(5) . . ?
C44 C43 C47 122.1(5) . . ?
C42 C43 C47 120.6(5) . . ?
O1 C2 C3 120.5(5) . . ?
O1 C2 C1 120.7(5) . . ?
C3 C2 C1 118.8(5) . . ?
N6 C101 C106 126.5(5) . . ?
N6 C101 C102 114.1(5) . . ?
C106 C101 C102 119.3(5) . . ?
N3 C55 C60 124.7(5) . . ?
N3 C55 C56 116.7(5) . . ?
C60 C55 C56 118.5(5) . . ?
N3 C41 C46 125.8(5) . . ?
N3 C41 C42 114.9(5) . . ?
C46 C41 C42 119.0(5) . . ?
N1 C1 C6 126.7(5) . . ?
N1 C1 C2 113.1(5) . . ?
C6 C1 C2 120.1(5) . . ?
C115 C116 C117 121.5(5) . . ?
C115 C116 Se6 119.1(4) . . ?
C117 C116 Se6 119.3(4) . . ?
O6 C102 C103 122.1(5) . . ?
O6 C102 C101 119.0(5) . . ?
C103 C102 C101 118.9(5) . . ?
N5 C81 C86 126.2(5) . . ?
N5 C81 C82 114.0(5) . . ?
C86 C81 C82 119.6(5) . . ?
C77 C76 C75 121.1(5) . . ?
O2 C22 C23 122.7(5) . . ?
O2 C22 C21 118.5(5) . . ?
C23 C22 C21 118.8(5) . . ?
C64 C63 C62 115.7(5) . . ?
C64 C63 C67 123.8(5) . . ?
C62 C63 C67 120.5(5) . . ?
O5 C82 C83 121.8(5) . . ?
O5 C82 C81 119.7(5) . . ?
C83 C82 C81 118.6(5) . . ?
C105 C106 C101 121.2(6) . . ?
C63 C64 C65 125.8(5) . . ?
C63 C67 C70 112.2(5) . . ?
C63 C67 C69 110.1(5) . . ?
C70 C67 C69 108.4(5) . . ?
C63 C67 C68 109.8(5) . . ?
C70 C67 C68 107.0(5) . . ?
C69 C67 C68 109.3(5) . . ?
C85 C86 C81 120.5(5) . . ?
C4 C3 C2 117.7(5) . . ?
C4 C3 C7 122.4(5) . . ?
C2 C3 C7 119.9(5) . . ?
C39 C38 C37 119.5(5) . . ?
C118 C117 C116 120.2(6) . . ?
C56 C57 C58 120.7(5) . . ?
C45 C46 C41 120.3(6) . . ?
C43 C47 C48 111.1(5) . . ?
C43 C47 C50 111.8(5) . . ?
C48 C47 C50 107.8(5) . . ?
C43 C47 C49 109.1(5) . . ?
C48 C47 C49 108.5(5) . . ?
C50 C47 C49 108.5(5) . . ?
C106 C105 C104 118.1(5) . . ?
C106 C105 C112 119.1(6) . . ?
C104 C105 C112 122.6(5) . . ?
C83 C84 C85 124.8(5) . . ?
C84 C83 C82 117.6(5) . . ?
C84 C83 C87 123.2(5) . . ?
C82 C83 C87 119.2(5) . . ?
C65 C66 C61 120.3(5) . . ?
C66 C65 C64 118.0(5) . . ?
C66 C65 C71 123.2(5) . . ?
C64 C65 C71 118.7(5) . . ?
C5 C6 C1 120.8(5) . . ?
C19 C20 C15 120.7(5) . . ?
C19 C20 Se1 119.4(4) . . ?
C15 C20 Se1 119.8(4) . . ?
C86 C85 C84 118.0(5) . . ?
C86 C85 C91 123.1(5) . . ?
C84 C85 C91 118.8(5) . . ?
C59 C60 C55 119.9(5) . . ?
C80 C79 C78 121.0(6) . . ?
C119 C120 C115 119.6(6) . . ?
C43 C44 C45 124.2(5) . . ?
C37 C36 C35 118.2(6) . . ?
C103 C104 C105 125.3(6) . . ?
C104 C103 C102 116.7(5) . . ?
C104 C103 C107 123.2(5) . . ?
C102 C103 C107 120.0(5) . . ?
C3 C4 C5 124.5(5) . . ?
C17 C16 C15 120.8(5) . . ?
C25 C26 C21 119.7(5) . . ?
C118 C119 C120 120.7(6) . . ?
C18 C19 C20 120.8(5) . . ?
C24 C23 C22 117.2(5) . . ?
C24 C23 C27 122.5(5) . . ?
C22 C23 C27 120.2(5) . . ?
C97 C96 C95 121.2(5) . . ?
C59 C58 C57 118.8(6) . . ?
C97 C98 C99 119.2(5) . . ?
C92 C91 C94 109.7(5) . . ?
C92 C91 C93 107.9(6) . . ?
C94 C91 C93 107.6(6) . . ?
C92 C91 C85 109.6(5) . . ?
C94 C91 C85 111.5(5) . . ?
C93 C91 C85 110.4(5) . . ?
C6 C5 C4 117.8(5) . . ?
C6 C5 C11 123.3(5) . . ?
C4 C5 C11 118.8(5) . . ?
C96 C97 C98 120.4(6) . . ?
C38 C37 C36 121.8(5) . . ?
C60 C59 C58 121.3(5) . . ?
C111 C112 C105 108.1(5) . . ?
C111 C112 C113 108.9(5) . . ?
C105 C112 C113 111.5(5) . . ?
C111 C112 C114 109.1(6) . . ?
C105 C112 C114 111.5(4) . . ?
C113 C112 C114 107.6(5) . . ?
C9 C7 C8 110.8(5) . . ?
C9 C7 C10 108.0(5) . . ?
C8 C7 C10 108.3(5) . . ?
C9 C7 C3 110.1(5) . . ?
C8 C7 C3 109.1(4) . . ?
C10 C7 C3 110.5(5) . . ?
C19 C18 C17 120.3(5) . . ?
C46 C45 C44 118.6(6) . . ?
C46 C45 C51 122.0(6) . . ?
C44 C45 C51 119.2(5) . . ?
C23 C24 C25 124.4(6) . . ?
C76 C77 C78 120.3(6) . . ?
C18 C17 C16 120.0(5) . . ?
C12 C11 C5 107.6(5) . . ?
C12 C11 C13 109.0(5) . . ?
C5 C11 C13 113.3(5) . . ?
C12 C11 C14 109.0(5) . . ?
C5 C11 C14 110.3(5) . . ?
C13 C11 C14 107.6(5) . . ?
C26 C25 C24 118.9(5) . . ?
C26 C25 C31 121.5(5) . . ?
C24 C25 C31 119.5(5) . . ?
C65 C71 C72 113.0(4) . . ?
C65 C71 C74 108.7(5) . . ?
C72 C71 C74 108.0(5) . . ?
C65 C71 C73 110.0(5) . . ?
C72 C71 C73 108.2(5) . . ?
C74 C71 C73 108.8(4) . . ?
C29 C27 C30 106.8(5) . . ?
C29 C27 C23 109.6(5) . . ?
C30 C27 C23 112.1(5) . . ?
C29 C27 C28 110.2(5) . . ?
C30 C27 C28 109.1(6) . . ?
C23 C27 C28 108.9(5) . . ?
C117 C118 C119 119.5(6) . . ?
C103 C107 C110 112.0(5) . . ?
C103 C107 C109 110.4(6) . . ?
C110 C107 C109 107.2(5) . . ?
C103 C107 C108 110.9(5) . . ?
C110 C107 C108 107.0(6) . . ?
C109 C107 C108 109.2(5) . . ?
C89 C87 C88 111.0(5) . . ?
C89 C87 C83 110.0(5) . . ?
C88 C87 C83 110.7(5) . . ?
C89 C87 C90 108.3(6) . . ?
C88 C87 C90 106.4(5) . . ?
C83 C87 C90 110.3(5) . . ?
C34 C31 C33 107.1(5) . . ?
C34 C31 C32 109.0(5) . . ?
C33 C31 C32 108.9(5) . . ?
C34 C31 C25 112.3(5) . . ?
C33 C31 C25 111.9(5) . . ?
C32 C31 C25 107.6(5) . . ?
C79 C78 C77 118.8(6) . . ?
C53 C51 C54 110.0(7) . . ?
C53 C51 C45 109.4(6) . . ?
C54 C51 C45 111.3(6) . . ?
C53 C51 C52 114.2(10) . . ?
C54 C51 C52 102.6(7) . . ?
C45 C51 C52 109.2(6) . . ?

_refine_diff_density_max         1.671
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.147


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 41 3 ' '
2 -0.021 0.215 0.051 10 1 ' '
3 0.000 0.500 0.500 257 74 ' '
4 0.000 0.000 0.500 20 2 ' '
5 0.021 0.785 0.949 10 1 ' '
6 0.055 0.764 0.231 7 1 ' '
7 0.220 1.032 0.645 49 5 ' '
8 0.200 0.805 0.844 47 5 ' '
9 0.500 0.000 1.000 415 92 ' '
10 0.236 0.270 0.654 9 1 ' '
11 0.336 0.425 0.988 11 1 ' '
12 0.488 0.589 0.928 15 1 ' '
13 0.512 0.411 0.072 15 1 ' '
14 0.664 0.575 0.012 8 0 ' '
15 0.780 0.968 0.355 49 5 ' '
16 0.799 0.195 0.156 47 5 ' '
17 0.764 0.730 0.346 8 1 ' '
18 0.944 0.236 0.769 7 1 ' '
_platon_squeeze_details          ?

# start Validation Reply Form
_vrf_PLAT213_shelx               
;
PROBLEM: Atom C53             has ADP max/min Ratio .....        6.2 prolat
RESPONSE: Due to disorderness of tert-butyl cabon atom even in 100 K.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_h-m   ?
_symmetry_int_tables_number      ?
_chemical_absolute_configuration ?

# end Validation Reply Form
