#------------------------------------------------------------------------------
#$Date: 2021-09-18 02:04:01 +0300 (Sat, 18 Sep 2021) $
#$Revision: 269195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/83/7708319.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708319
loop_
_publ_author_name
'Lee, Haeri'
'Han, Jihun'
'Kim, Dongwon'
'Jung, Ok-Sang'
_publ_section_title
;
 Interconversion between Pd3L2 trigonal prism and Pd6L8 cube via anion
 exchange: binding affinity of monoatomic vs. polyatomic anions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT00859E
_journal_year                    2021
_chemical_formula_moiety
'C336 H240 N48 O48 Pd6, 12(C F3 O3 S), 15(C4 H8 O), 4(C2 H6 S O)'
_chemical_formula_sum            'C416 H384 F36 N48 O103 Pd6 S16'
_chemical_formula_weight         9539.05
_space_group_crystal_system      tetragonal
_space_group_IT_number           126
_space_group_name_Hall           '-P 4a 2bc'
_space_group_name_H-M_alt        'P 4/n n c :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-14 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.691(4)
_cell_length_b                   31.691(4)
_cell_length_c                   31.686(6)
_cell_measurement_reflns_used    158962
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      24.349
_cell_measurement_theta_min      0.258
_cell_volume                     31823(8)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.900
_diffrn_reflns_av_R_equivalents  0.1546
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            91789
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.349
_diffrn_reflns_theta_max         24.349
_diffrn_reflns_theta_min         1.151
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.996
_exptl_crystal_description       block
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.389
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6572
_refine_ls_number_restraints     839
_refine_ls_restrained_S_all      1.418
_refine_ls_R_factor_all          0.2314
_refine_ls_R_factor_gt           0.1578
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3837
_refine_ls_wR_factor_ref         0.4487
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2618
_reflns_number_total             6572
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00859e2.cif
_cod_data_source_block           06_OTF_sq
_cod_original_cell_volume        31823(11)
_cod_original_sg_symbol_H-M      'P 4/n n c'
_cod_database_code               7708319
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.963
_shelx_estimated_absorpt_t_max   0.974
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.00848(10) 0.250000 0.750000 0.1647(13) Uani 1 2 d S TU P . .
Pd2 Pd 0.250000 0.250000 0.50848(19) 0.1564(18) Uani 1 4 d S TU P . .
C3 C 0.0088(4) 0.0458(5) 0.5681(5) 0.153(5) Uani 1 1 d G U . . .
H3 H -0.011657 0.050826 0.589457 0.183 Uiso 1 1 calc R U . . .
C4 C 0.0090(4) 0.0704(4) 0.5318(6) 0.153(4) Uani 1 1 d DG U . . .
C5 C 0.0389(5) 0.0630(4) 0.5005(5) 0.144(5) Uani 1 1 d G U . . .
H5 H 0.039111 0.079770 0.475681 0.172 Uiso 1 1 calc R U . . .
C6 C 0.0686(4) 0.0311(5) 0.5056(5) 0.139(4) Uani 1 1 d DG U . . .
C7 C 0.0683(4) 0.0065(4) 0.5420(6) 0.140(5) Uani 1 1 d G U . . .
H7 H 0.088569 -0.015323 0.545457 0.168 Uiso 1 1 calc R U . . .
C8 C 0.0384(5) 0.0139(5) 0.5732(5) 0.151(4) Uani 1 1 d DG U . . .
O9 O -0.0193(5) 0.1038(4) 0.5305(5) 0.162(4) Uani 1 1 d D U . . .
C10 C -0.0266(6) 0.1237(8) 0.4932(6) 0.181(5) Uani 1 1 d DG U . . .
C11 C -0.0372(5) 0.1062(4) 0.4544(9) 0.188(6) Uani 1 1 d G U . . .
H11 H -0.041071 0.076546 0.451939 0.225 Uiso 1 1 calc R U . . .
C12 C -0.0422(5) 0.1320(8) 0.4193(5) 0.208(6) Uani 1 1 d G U . . .
H12 H -0.049476 0.119975 0.392809 0.249 Uiso 1 1 calc R U . . .
C13 C -0.0366(6) 0.1753(7) 0.4230(7) 0.221(6) Uani 1 1 d G U . . .
H13 H -0.040048 0.192949 0.398966 0.265 Uiso 1 1 calc R U . . .
C14 C -0.0260(5) 0.1929(4) 0.4618(9) 0.218(6) Uani 1 1 d G U . . .
H14 H -0.022214 0.222494 0.464253 0.261 Uiso 1 1 calc R U . . .
C15 C -0.0210(5) 0.1671(9) 0.4969(6) 0.201(5) Uani 1 1 d DG U . . .
N16 N -0.0259(7) 0.1845(6) 0.5357(6) 0.195(5) Uani 1 1 d D U . . .
H16 H -0.051464 0.193848 0.541190 0.234 Uiso 1 1 calc R U . . .
C17 C 0.0020(8) 0.1899(7) 0.5670(7) 0.191(5) Uani 1 1 d D U . . .
O18 O 0.0349(6) 0.1729(6) 0.5533(7) 0.250(8) Uani 1 1 d D U . . .
N19 N 0.0037(7) 0.2371(4) 0.6910(4) 0.163(4) Uani 1 1 d G U . . .
C20 C -0.0336(5) 0.2285(5) 0.6697(7) 0.170(5) Uani 1 1 d G U . . .
H20 H -0.059830 0.230183 0.684124 0.204 Uiso 1 1 calc R U . . .
C21 C -0.0326(5) 0.2176(5) 0.6272(7) 0.167(5) Uani 1 1 d G U . . .
H21 H -0.058167 0.211727 0.612638 0.200 Uiso 1 1 calc R U . . .
C22 C 0.0057(7) 0.2152(5) 0.6061(4) 0.168(5) Uani 1 1 d DG U . . .
C23 C 0.0431(5) 0.2237(5) 0.6274(7) 0.167(5) Uani 1 1 d G U . . .
H23 H 0.069303 0.222093 0.612927 0.200 Uiso 1 1 calc R U . . .
C24 C 0.0421(5) 0.2347(4) 0.6698(7) 0.165(5) Uani 1 1 d G U . . .
H24 H 0.067641 0.240549 0.684413 0.198 Uiso 1 1 calc R U . . .
O25 O 0.0996(4) 0.0284(4) 0.4772(5) 0.139(4) Uani 1 1 d D U . . .
C26 C 0.1259(5) -0.0051(5) 0.4784(5) 0.142(4) Uani 1 1 d DG U . . .
C27 C 0.1070(3) -0.0441(6) 0.4713(5) 0.145(5) Uani 1 1 d G U . . .
H27 H 0.079135 -0.049195 0.480963 0.174 Uiso 1 1 calc R U . . .
C28 C 0.1291(5) -0.0755(4) 0.4501(5) 0.152(5) Uani 1 1 d G U . . .
H28 H 0.116198 -0.102153 0.445268 0.182 Uiso 1 1 calc R U . . .
C29 C 0.1699(5) -0.0680(5) 0.4360(5) 0.166(5) Uani 1 1 d G U . . .
H29 H 0.184948 -0.089491 0.421490 0.199 Uiso 1 1 calc R U . . .
C30 C 0.1887(4) -0.0290(6) 0.4431(6) 0.164(5) Uani 1 1 d G U . . .
H30 H 0.216634 -0.023871 0.433407 0.197 Uiso 1 1 calc R U . . .
C31 C 0.1667(6) 0.0024(4) 0.4643(6) 0.160(5) Uani 1 1 d DG U . . .
N32 N 0.1852(5) 0.0430(5) 0.4679(6) 0.167(5) Uani 1 1 d D U . . .
H32 H 0.190137 0.057512 0.444703 0.201 Uiso 1 1 calc R U . . .
C33 C 0.1954(5) 0.0598(6) 0.5042(7) 0.175(5) Uani 1 1 d D U . . .
O34 O 0.1918(6) 0.0457(6) 0.5408(7) 0.252(8) Uani 1 1 d D U . . .
N35 N 0.2314(4) 0.1886(3) 0.5138(6) 0.146(5) Uani 1 1 d G U . . .
C36 C 0.2253(5) 0.1706(5) 0.4743(5) 0.157(5) Uani 1 1 d G U . . .
H36 H 0.227693 0.187366 0.449612 0.189 Uiso 1 1 calc R U . . .
C37 C 0.2158(5) 0.1279(6) 0.4710(5) 0.165(5) Uani 1 1 d G U . . .
H37 H 0.211617 0.115520 0.443976 0.197 Uiso 1 1 calc R U . . .
C38 C 0.2123(4) 0.1033(3) 0.5071(7) 0.159(5) Uani 1 1 d DG U . . .
C39 C 0.2184(5) 0.1214(6) 0.5466(5) 0.151(5) Uani 1 1 d G U . . .
H39 H 0.215975 0.104557 0.571342 0.181 Uiso 1 1 calc R U . . .
C40 C 0.2279(4) 0.1640(6) 0.5500(4) 0.150(5) Uani 1 1 d G U . . .
H40 H 0.232051 0.176403 0.576978 0.180 Uiso 1 1 calc R U . . .
O41 O 0.0340(4) -0.0205(4) 0.6012(5) 0.148(4) Uani 1 1 d D U . . .
C42 C -0.0009(5) -0.0266(5) 0.6249(7) 0.155(5) Uani 1 1 d DG U . . .
C43 C -0.0385(7) -0.0318(4) 0.6030(5) 0.158(5) Uani 1 1 d G U . . .
H43 H -0.039099 -0.027913 0.573230 0.190 Uiso 1 1 calc R U . . .
C44 C -0.0751(4) -0.0427(5) 0.6244(7) 0.168(6) Uani 1 1 d G U . . .
H44 H -0.100791 -0.046270 0.609417 0.201 Uiso 1 1 calc R U . . .
C45 C -0.0742(5) -0.0484(5) 0.6679(7) 0.182(6) Uani 1 1 d G U . . .
H45 H -0.099199 -0.055851 0.682625 0.218 Uiso 1 1 calc R U . . .
C46 C -0.0366(7) -0.0432(5) 0.6899(5) 0.180(6) Uani 1 1 d G U . . .
H46 H -0.035915 -0.047074 0.719646 0.216 Uiso 1 1 calc R U . . .
C47 C 0.0001(5) -0.0323(5) 0.6684(7) 0.169(5) Uani 1 1 d DG U . . .
N48 N 0.0420(5) -0.0242(6) 0.6844(7) 0.165(5) Uani 1 1 d D U . . .
H48 H 0.059(5) -0.042(4) 0.674(2) 0.198 Uiso 1 1 d D U . . .
C49 C 0.0565(6) 0.0107(7) 0.7017(9) 0.169(5) Uani 1 1 d D U . . .
O50 O 0.0360(6) 0.0395(6) 0.7189(7) 0.210(7) Uani 1 1 d D U . . .
N51 N 0.1854(4) 0.0072(6) 0.7402(5) 0.162(5) Uani 1 1 d G U . . .
C52 C 0.1645(5) -0.0302(4) 0.7308(5) 0.161(5) Uani 1 1 d G U . . .
H52 H 0.178684 -0.056435 0.733648 0.194 Uiso 1 1 calc R U . . .
C53 C 0.1228(5) -0.0292(5) 0.7171(5) 0.155(5) Uani 1 1 d G U . . .
H53 H 0.108554 -0.054719 0.710606 0.185 Uiso 1 1 calc R U . . .
C54 C 0.1021(4) 0.0092(6) 0.7129(5) 0.156(5) Uani 1 1 d DG U . . .
C55 C 0.1230(5) 0.0466(4) 0.7223(6) 0.157(5) Uani 1 1 d G U . . .
H55 H 0.108767 0.072865 0.719461 0.188 Uiso 1 1 calc R U . . .
C56 C 0.1646(5) 0.0456(4) 0.7360(5) 0.157(5) Uani 1 1 d G U . . .
H56 H 0.178897 0.071149 0.742504 0.188 Uiso 1 1 calc R U . . .
S1T S 0.1345(4) 0.1370(4) 0.6361(5) 0.220(5) Uani 0.5 1 d D U P . .
O2T O 0.1100(8) 0.1457(8) 0.6692(7) 0.220(11) Uani 0.5 1 d D U P . .
O3T O 0.1694(6) 0.1143(7) 0.6449(9) 0.234(11) Uani 0.5 1 d D U P . .
O4T O 0.1422(8) 0.1702(6) 0.6106(8) 0.234(11) Uani 0.5 1 d D U P . .
C5T C 0.1036(5) 0.1026(5) 0.6043(6) 0.211(6) Uani 0.5 1 d D U P . .
F6T F 0.0899(7) 0.0673(6) 0.6258(8) 0.241(10) Uani 0.5 1 d D U P . .
F7T F 0.0675(5) 0.1212(7) 0.5888(8) 0.221(10) Uani 0.5 1 d D U P . .
F8T F 0.1252(7) 0.0879(7) 0.5695(6) 0.196(9) Uani 0.5 1 d D U P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0058 0.0028 '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 0.0108 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0182 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0285 0.0172 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1784 0.1990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.5162 1.5436 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N19 Pd1 N19 171.0(14) 6_556 . ?
N19 Pd1 N51 93.6(6) 6_556 7_556 ?
N19 Pd1 N51 86.2(6) . 7_556 ?
N19 Pd1 N51 86.2(6) 6_556 4 ?
N19 Pd1 N51 93.6(6) . 4 ?
N51 Pd1 N51 177.8(10) 7_556 4 ?
N35 Pd2 N35 170.5(12) . 2 ?
N35 Pd2 N35 89.61(10) . 3 ?
N35 Pd2 N35 89.61(10) 2 3 ?
N35 Pd2 N35 89.60(10) . 4 ?
N35 Pd2 N35 89.61(10) 2 4 ?
N35 Pd2 N35 170.5(12) 3 4 ?
C4 C3 C8 120.0 . . ?
C4 C3 H3 120.0 . . ?
C8 C3 H3 120.0 . . ?
O9 C4 C3 116.6(14) . . ?
O9 C4 C5 123.2(14) . . ?
C3 C4 C5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
O25 C6 C7 121.8(14) . . ?
O25 C6 C5 117.7(14) . . ?
C7 C6 C5 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 O41 112.7(13) . . ?
C3 C8 O41 124.6(13) . . ?
C10 O9 C4 119.4(18) . . ?
O9 C10 C11 129(2) . . ?
O9 C10 C15 111(2) . . ?
C11 C10 C15 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N16 C15 C14 118(2) . . ?
N16 C15 C10 118(2) . . ?
C14 C15 C10 120.0 . . ?
C17 N16 C15 130(2) . . ?
C17 N16 H16 114.8 . . ?
C15 N16 H16 114.8 . . ?
O18 C17 N16 103.8(18) . . ?
O18 C17 C22 117(2) . . ?
N16 C17 C22 138(2) . . ?
C20 N19 C24 120.0 . . ?
C20 N19 Pd1 125.5(14) . . ?
C24 N19 Pd1 114.4(14) . . ?
N19 C20 C21 120.0 . . ?
N19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 C17 125.4(18) . . ?
C21 C22 C17 111.3(19) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 N19 120.0 . . ?
C23 C24 H24 120.0 . . ?
N19 C24 H24 120.0 . . ?
C6 O25 C26 119.1(15) . . ?
O25 C26 C27 115.4(15) . . ?
O25 C26 C31 115.5(15) . . ?
C27 C26 C31 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 N32 118.8(16) . . ?
C26 C31 N32 121.0(16) . . ?
C33 N32 C31 122.8(18) . . ?
C33 N32 H32 118.6 . . ?
C31 N32 H32 118.6 . . ?
O34 C33 N32 130(2) . . ?
O34 C33 C38 108.0(18) . . ?
N32 C33 C38 121.5(19) . . ?
C36 N35 C40 120.0 . . ?
C36 N35 Pd2 111.0(12) . . ?
C40 N35 Pd2 128.8(12) . . ?
N35 C36 C37 120.0 . . ?
N35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 C33 119.3(17) . . ?
C37 C38 C33 119.9(17) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 N35 120.0 . . ?
C39 C40 H40 120.0 . . ?
N35 C40 H40 120.0 . . ?
C42 O41 C8 122.8(15) . . ?
O41 C42 C43 116.0(19) . . ?
O41 C42 C47 123.6(19) . . ?
C43 C42 C47 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 N48 130(2) . . ?
C42 C47 N48 110(2) . . ?
C49 N48 C47 128.0(17) . . ?
C49 N48 H48 120(10) . . ?
C47 N48 H48 110(10) . . ?
O50 C49 N48 128(2) . . ?
O50 C49 C54 115.1(19) . . ?
N48 C49 C54 114.3(17) . . ?
C52 N51 C56 120.0 . . ?
C52 N51 Pd1 121.3(10) . 3 ?
C56 N51 Pd1 117.7(10) . 3 ?
C53 C52 N51 120.0 . . ?
C53 C52 H52 120.0 . . ?
N51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 C49 119.2(16) . . ?
C53 C54 C49 120.7(16) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 N51 120.0 . . ?
C55 C56 H56 120.0 . . ?
N51 C56 H56 120.0 . . ?
O2T S1T O3T 115.2(10) . . ?
O2T S1T O4T 114.3(10) . . ?
O3T S1T O4T 113.2(9) . . ?
O2T S1T C5T 104.6(8) . . ?
O3T S1T C5T 104.0(8) . . ?
O4T S1T C5T 103.7(8) . . ?
F7T C5T F6T 105.3(9) . . ?
F7T C5T F8T 105.8(9) . . ?
F6T C5T F8T 106.2(9) . . ?
F7T C5T S1T 113.3(8) . . ?
F6T C5T S1T 112.9(8) . . ?
F8T C5T S1T 112.6(8) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N19 1.920(13) 6_556 ?
Pd1 N19 1.920(13) . ?
Pd1 N51 2.071(11) 7_556 ?
Pd1 N51 2.071(11) 4 ?
Pd2 N35 2.039(11) . ?
Pd2 N35 2.039(11) 2 ?
Pd2 N35 2.039(11) 3 ?
Pd2 N35 2.039(11) 4 ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C3 H3 0.9500 . ?
C4 O9 1.389(12) . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 O25 1.336(14) . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 O41 1.412(14) . ?
O9 C10 1.359(15) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 N16 1.358(17) . ?
N16 C17 1.340(17) . ?
N16 H16 0.8800 . ?
C17 O18 1.252(10) . ?
C17 C22 1.480(17) . ?
N19 C20 1.3900 . ?
N19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
O25 C26 1.348(13) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 N32 1.418(15) . ?
N32 C33 1.309(17) . ?
N32 H32 0.8800 . ?
C33 O34 1.247(10) . ?
C33 C38 1.481(17) . ?
N35 C36 1.3900 . ?
N35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O41 C42 1.349(14) . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 N48 1.445(16) . ?
N48 C49 1.316(16) . ?
N48 H48 0.85(2) . ?
C49 O50 1.246(10) . ?
C49 C54 1.488(17) . ?
N51 C52 1.3900 . ?
N51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
S1T O2T 1.333(9) . ?
S1T O3T 1.346(9) . ?
S1T O4T 1.351(9) . ?
S1T C5T 1.779(9) . ?
C5T F7T 1.376(10) . ?
C5T F6T 1.379(10) . ?
C5T F8T 1.380(10) . ?
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
C8 C3 C4 O9 -174.9(14) . . . . ?
C8 C3 C4 C5 0.0 . . . . ?
O9 C4 C5 C6 174.6(15) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 O25 -172.3(15) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
O25 C6 C7 C8 172.0(16) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C3 0.0 . . . . ?
C6 C7 C8 O41 162.1(15) . . . . ?
C4 C3 C8 C7 0.0 . . . . ?
C4 C3 C8 O41 -159.8(17) . . . . ?
C3 C4 O9 C10 -167.1(16) . . . . ?
C5 C4 O9 C10 18(2) . . . . ?
C4 O9 C10 C11 51(2) . . . . ?
C4 O9 C10 C15 -127.1(15) . . . . ?
O9 C10 C11 C12 -177.9(19) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 N16 -156.6(19) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
O9 C10 C15 N16 -25.0(17) . . . . ?
C11 C10 C15 N16 157(2) . . . . ?
O9 C10 C15 C14 178.3(16) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
C14 C15 N16 C17 -115(3) . . . . ?
C10 C15 N16 C17 87(3) . . . . ?
C15 N16 C17 O18 -3(4) . . . . ?
C15 N16 C17 C22 163(3) . . . . ?
C24 N19 C20 C21 0.0 . . . . ?
Pd1 N19 C20 C21 -176.8(10) . . . . ?
N19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C22 C17 160.8(15) . . . . ?
O18 C17 C22 C23 4(2) . . . . ?
N16 C17 C22 C23 -161(3) . . . . ?
O18 C17 C22 C21 -155.4(14) . . . . ?
N16 C17 C22 C21 40(4) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C17 C22 C23 C24 -157.9(18) . . . . ?
C22 C23 C24 N19 0.0 . . . . ?
C20 N19 C24 C23 0.0 . . . . ?
Pd1 N19 C24 C23 177.2(9) . . . . ?
C7 C6 O25 C26 16(2) . . . . ?
C5 C6 O25 C26 -172.3(13) . . . . ?
C6 O25 C26 C27 62.9(18) . . . . ?
C6 O25 C26 C31 -149.8(12) . . . . ?
O25 C26 C27 C28 145.7(15) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C29 C30 C31 N32 -174.7(17) . . . . ?
O25 C26 C31 C30 -145.6(15) . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
O25 C26 C31 N32 28.9(17) . . . . ?
C27 C26 C31 N32 174.5(18) . . . . ?
C30 C31 N32 C33 -116.9(18) . . . . ?
C26 C31 N32 C33 69(2) . . . . ?
C31 N32 C33 O34 0(3) . . . . ?
C31 N32 C33 C38 -176.2(16) . . . . ?
C40 N35 C36 C37 0.0 . . . . ?
Pd2 N35 C36 C37 174.9(8) . . . . ?
N35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C36 C37 C38 C33 170.0(13) . . . . ?
O34 C33 C38 C39 -4.0(15) . . . . ?
N32 C33 C38 C39 173.2(14) . . . . ?
O34 C33 C38 C37 -174.1(10) . . . . ?
N32 C33 C38 C37 3(2) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C33 C38 C39 C40 -170.1(13) . . . . ?
C38 C39 C40 N35 0.0 . . . . ?
C36 N35 C40 C39 0.0 . . . . ?
Pd2 N35 C40 C39 -173.9(10) . . . . ?
C7 C8 O41 C42 -158.5(17) . . . . ?
C3 C8 O41 C42 3(3) . . . . ?
C8 O41 C42 C43 60(2) . . . . ?
C8 O41 C42 C47 -127.0(15) . . . . ?
O41 C42 C43 C44 173.1(14) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C45 C46 C47 N48 178.2(18) . . . . ?
O41 C42 C47 C46 -172.6(15) . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
O41 C42 C47 N48 8.9(15) . . . . ?
C43 C42 C47 N48 -178.5(15) . . . . ?
C46 C47 N48 C49 -81(3) . . . . ?
C42 C47 N48 C49 98(3) . . . . ?
C47 N48 C49 O50 22(6) . . . . ?
C47 N48 C49 C54 -177(2) . . . . ?
C56 N51 C52 C53 0.0 . . . . ?
Pd1 N51 C52 C53 -168.6(11) 3 . . . ?
N51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C54 C49 -174.9(19) . . . . ?
O50 C49 C54 C55 -31(3) . . . . ?
N48 C49 C54 C55 166(2) . . . . ?
O50 C49 C54 C53 144(2) . . . . ?
N48 C49 C54 C53 -19(3) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C49 C54 C55 C56 175.0(19) . . . . ?
C54 C55 C56 N51 0.0 . . . . ?
C52 N51 C56 C55 0.0 . . . . ?
Pd1 N51 C56 C55 169.0(10) 3 . . . ?
O2T S1T C5T F7T 63.8(16) . . . . ?
O3T S1T C5T F7T -175.0(15) . . . . ?
O4T S1T C5T F7T -56.4(16) . . . . ?
O2T S1T C5T F6T -55.8(16) . . . . ?
O3T S1T C5T F6T 65.4(16) . . . . ?
O4T S1T C5T F6T -176.0(16) . . . . ?
O2T S1T C5T F8T -176.1(16) . . . . ?
O3T S1T C5T F8T -54.8(16) . . . . ?
O4T S1T C5T F8T 63.8(16) . . . . ?
