#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:02:10 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570650.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_1570650
loop_
_publ_author_name
'Sun, Meng'
'Xie, Yongshu'
'Baryshnikov, Glib'
'Li, Chengjie'
'Sha, Feng'
'Wu, Xinyan'
'Ågren, Hans'
'Li, Shijun'
'Li, Qizhao'
_publ_section_title
;
 Mono- and bis-Pd(ii) complexes of N-confused
 dithiahexaphyrin(1.1.1.1.1.0) with the absorption and aromaticity
 modulated by Pd(ii) coordination, macrocycle contraction and ancillary
 ligands.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2047
_journal_page_last               2054
_journal_paper_doi               10.1039/d3sc05473j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C83 H30 F25 N4 O P Pd2 S2, 2(C2 H3 N)'
_chemical_formula_sum            'C87 H36 F25 N6 O P Pd2 S2'
_chemical_formula_weight         1964.192
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2023-05-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                106.814(4)
_cell_angle_beta                 90.699(5)
_cell_angle_gamma                107.905(4)
_cell_formula_units_Z            2
_cell_length_a                   14.977(2)
_cell_length_b                   16.782(2)
_cell_length_c                   16.991(2)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.46
_cell_volume                     3866.0(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213.15
_diffrn_measured_fraction_theta_full 0.9919
_diffrn_measured_fraction_theta_max 0.9803
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0878
_diffrn_reflns_Laue_measured_fraction_full 0.9919
_diffrn_reflns_Laue_measured_fraction_max 0.9803
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17322
_diffrn_reflns_point_group_measured_fraction_full 0.9919
_diffrn_reflns_point_group_measured_fraction_max 0.9803
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.89
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.2950
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1611 before and 0.0895 after correction.
The Ratio of minimum to maximum transmission is 0.3957.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1942.157
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.4807
_refine_diff_density_min         -1.7310
_refine_diff_density_rms         0.1877
_refine_ls_d_res_high            0.8107
_refine_ls_d_res_low             10.7914
_refine_ls_goodness_of_fit_ref   1.0337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         14897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0337
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.0052
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0816P)²+10.4926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1715
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              19
_reflns_limit_k_min              -20
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                11458
_reflns_number_total             14897
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3sc05473j2.cif
_cod_data_source_block           mo_d8v22259_0m
_cod_depositor_comments
'Adding full bibliography for 1570646--1570650.cif.'
_cod_original_cell_volume        3866.0(9)
_cod_database_code               1570650
_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:
 C2(H2), C3(H3), C7(H7), C8(H8), C13(H13), C17(H17), C18(H18), C22(H22),
 C23(H23), C26(H26), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67),
  C68(H68), C69(H69), C70(H70), C71(H71), C73(H73), C74(H74), C75(H75),
 C76(H76), C77(H77), C79(H79), C80(H80), C81(H81), C82(H82), C83(H83)
2.b Idealised Me refined as rotating group:
 C85(H85a,H85b,H85c), C87(H87a,H87b,H87c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
Pd1 Pd 0.49878(2) 0.52298(2) 0.32185(2) 0.02611(11) Uani 1.000000 .
Pd2 Pd 0.13131(3) 0.31781(2) 0.27540(2) 0.02885(12) Uani 1.000000 .
S1 S 0.38940(9) 0.60222(8) 0.57235(8) 0.0336(3) Uani 1.000000 .
S2 S 0.21184(9) 0.33343(8) 0.44697(8) 0.0361(3) Uani 1.000000 .
P1 P 0.13378(10) 0.41813(9) 0.20986(9) 0.0350(3) Uani 1.000000 .
F1 F 0.0715(3) 0.1816(3) 0.5981(3) 0.0661(11) Uani 1.000000 .
F2 F -0.0674(3) 0.1042(3) 0.6763(3) 0.0797(14) Uani 1.000000 .
F3 F -0.2497(3) 0.0504(4) 0.6115(3) 0.0985(17) Uani 1.000000 .
F4 F -0.2921(3) 0.0816(4) 0.4699(3) 0.1010(18) Uani 1.000000 .
F5 F -0.1559(3) 0.1609(3) 0.3927(3) 0.0699(11) Uani 1.000000 .
F6 F 0.2326(3) -0.0009(2) 0.2218(2) 0.0608(10) Uani 1.000000 .
F7 F 0.2285(4) -0.1496(3) 0.1056(4) 0.0960(16) Uani 1.000000 .
F8 F 0.1616(5) -0.1812(3) -0.0530(3) 0.111(2) Uani 1.000000 .
F9 F 0.0971(4) -0.0629(3) -0.0948(3) 0.1052(19) Uani 1.000000 .
F10 F 0.1026(3) 0.0872(3) 0.0206(2) 0.0687(11) Uani 1.000000 .
F11 F 0.6021(3) 0.2514(3) 0.2083(2) 0.0619(10) Uani 1.000000 .
F12 F 0.6543(4) 0.1151(3) 0.1203(3) 0.0895(15) Uani 1.000000 .
F13 F 0.5937(3) 0.0390(2) -0.0428(3) 0.0824(14) Uani 1.000000 .
F14 F 0.4779(3) 0.0989(3) -0.1173(2) 0.0841(14) Uani 1.000000 .
F15 F 0.4262(3) 0.2350(3) -0.0303(2) 0.0716(12) Uani 1.000000 .
F16 F 0.8698(2) 0.6108(2) 0.2479(2) 0.0531(9) Uani 1.000000 .
F17 F 1.0163(3) 0.7068(3) 0.1896(3) 0.0750(12) Uani 1.000000 .
F18 F 0.9977(3) 0.8329(3) 0.1267(3) 0.0814(14) Uani 1.000000 .
F19 F 0.8305(4) 0.8641(3) 0.1259(3) 0.0790(13) Uani 1.000000 .
F20 F 0.6820(3) 0.7659(2) 0.1806(2) 0.0575(9) Uani 1.000000 .
F21 F 0.4775(3) 0.8355(2) 0.4608(2) 0.0548(9) Uani 1.000000 .
F22 F 0.4844(3) 0.9878(2) 0.5756(2) 0.0654(11) Uani 1.000000 .
F23 F 0.5332(3) 1.0143(2) 0.7367(2) 0.0670(11) Uani 1.000000 .
F24 F 0.5788(3) 0.8907(2) 0.78461(19) 0.0574(10) Uani 1.000000 .
F25 F 0.5829(3) 0.7415(2) 0.6694(2) 0.0513(9) Uani 1.000000 .
O1 O 0.3735(2) 0.4253(2) 0.2735(2) 0.0299(7) Uani 1.000000 .
N1 N 0.5945(3) 0.6410(3) 0.3683(2) 0.0287(9) Uani 1.000000 .
N2 N 0.5631(3) 0.4876(2) 0.2162(2) 0.0276(9) Uani 1.000000 .
N3 N 0.2573(3) 0.2932(2) 0.2375(2) 0.0259(8) Uani 1.000000 .
N4 N 0.1074(3) 0.1996(3) 0.3122(3) 0.0321(9) Uani 1.000000 .
C1 C 0.5924(3) 0.7082(3) 0.4382(3) 0.0300(11) Uani 1.000000 .
C2 C 0.6670(4) 0.7868(3) 0.4394(3) 0.0357(12) Uani 1.000000 .
H2 H 0.6819(4) 0.8418(3) 0.4802(3) 0.0428(14) Uiso 1.000000 R
C3 C 0.7121(4) 0.7677(3) 0.3717(3) 0.0366(12) Uani 1.000000 .
H3 H 0.7640(4) 0.8068(3) 0.3570(3) 0.0439(14) Uiso 1.000000 R
C4 C 0.6661(4) 0.6766(3) 0.3262(3) 0.0317(11) Uani 1.000000 .
C5 C 0.6874(3) 0.6324(3) 0.2493(3) 0.0299(11) Uani 1.000000 .
C6 C 0.6427(3) 0.5448(3) 0.2000(3) 0.0290(10) Uani 1.000000 .
C7 C 0.6775(4) 0.5021(3) 0.1266(3) 0.0330(11) Uani 1.000000 .
H7 H 0.7284(4) 0.5286(3) 0.1009(3) 0.0396(13) Uiso 1.000000 R
C8 C 0.6236(3) 0.4173(3) 0.1020(3) 0.0319(11) Uani 1.000000 .
H8 H 0.6317(3) 0.3729(3) 0.0569(3) 0.0383(13) Uiso 1.000000 R
C9 C 0.5507(3) 0.4060(3) 0.1567(3) 0.0267(10) Uani 1.000000 .
C10 C 0.4825(3) 0.3226(3) 0.1452(3) 0.0271(10) Uani 1.000000 .
C11 C 0.3937(3) 0.2943(3) 0.1725(3) 0.0256(10) Uani 1.000000 .
C12 C 0.3437(3) 0.3448(3) 0.2322(3) 0.0271(10) Uani 1.000000 .
C13 C 0.3301(3) 0.2089(3) 0.1467(3) 0.0283(10) Uani 1.000000 .
H13 H 0.3397(3) 0.1600(3) 0.1084(3) 0.0340(12) Uiso 1.000000 R
C14 C 0.2489(3) 0.2082(3) 0.1880(3) 0.0275(10) Uani 1.000000 .
C15 C 0.1731(4) 0.1334(3) 0.1881(3) 0.0312(11) Uani 1.000000 .
C16 C 0.1081(4) 0.1298(3) 0.2473(3) 0.0329(11) Uani 1.000000 .
C17 C 0.0405(4) 0.0510(3) 0.2556(4) 0.0452(14) Uani 1.000000 .
H17 H 0.0258(4) -0.0059(3) 0.2179(4) 0.0542(17) Uiso 1.000000 R
C18 C 0.0021(4) 0.0732(3) 0.3266(4) 0.0444(14) Uani 1.000000 .
H18 H -0.0443(4) 0.0351(3) 0.3476(4) 0.0533(17) Uiso 1.000000 R
C19 C 0.0464(4) 0.1670(3) 0.3643(3) 0.0344(11) Uani 1.000000 .
C20 C 0.0398(4) 0.2145(3) 0.4459(3) 0.0331(11) Uani 1.000000 .
C21 C 0.1073(4) 0.2970(3) 0.4876(3) 0.0333(11) Uani 1.000000 .
C22 C 0.1075(4) 0.3593(3) 0.5632(3) 0.0384(12) Uani 1.000000 .
H22 H 0.0576(4) 0.3511(3) 0.5962(3) 0.0461(15) Uiso 1.000000 R
C23 C 0.1863(4) 0.4333(3) 0.5855(3) 0.0381(12) Uani 1.000000 .
H23 H 0.1950(4) 0.4803(3) 0.6344(3) 0.0457(15) Uiso 1.000000 R
C24 C 0.2518(4) 0.4315(3) 0.5279(3) 0.0323(11) Uani 1.000000 .
C25 C 0.3354(4) 0.4920(3) 0.5151(3) 0.0304(11) Uani 1.000000 .
C26 C 0.3781(4) 0.4719(3) 0.4430(3) 0.0330(11) Uani 1.000000 .
H26 H 0.3617(4) 0.4142(3) 0.4068(3) 0.0396(13) Uiso 1.000000 R
C27 C 0.4465(3) 0.5416(3) 0.4273(3) 0.0288(10) Uani 1.000000 .
C28 C 0.4635(3) 0.6198(3) 0.4949(3) 0.0284(10) Uani 1.000000 .
C29 C 0.5288(3) 0.6999(3) 0.4967(3) 0.0301(11) Uani 1.000000 .
C30 C 0.5305(4) 0.7835(3) 0.5618(3) 0.0319(11) Uani 1.000000 .
C31 C 0.5562(4) 0.8009(3) 0.6441(3) 0.0350(12) Uani 1.000000 .
C32 C 0.5561(4) 0.8773(3) 0.7044(3) 0.0409(13) Uani 1.000000 .
C33 C 0.5322(4) 0.9396(3) 0.6793(3) 0.0411(13) Uani 1.000000 .
C34 C 0.5068(4) 0.9255(3) 0.5990(4) 0.0416(13) Uani 1.000000 .
C35 C 0.5042(4) 0.8481(3) 0.5397(3) 0.0373(12) Uani 1.000000 .
C36 C 0.7705(4) 0.6857(3) 0.2166(3) 0.0323(11) Uani 1.000000 .
C37 C 0.8570(4) 0.6718(4) 0.2170(3) 0.0399(13) Uani 1.000000 .
C38 C 0.9338(4) 0.7213(4) 0.1869(4) 0.0502(15) Uani 1.000000 .
C39 C 0.9251(5) 0.7859(4) 0.1565(4) 0.0532(17) Uani 1.000000 .
C40 C 0.8407(5) 0.8010(4) 0.1556(4) 0.0522(17) Uani 1.000000 .
C41 C 0.7642(4) 0.7516(3) 0.1847(3) 0.0415(13) Uani 1.000000 .
C42 C 0.5124(4) 0.2480(3) 0.0919(3) 0.0328(11) Uani 1.000000 .
C43 C 0.5721(4) 0.2157(4) 0.1276(4) 0.0401(13) Uani 1.000000 .
C44 C 0.5989(5) 0.1458(4) 0.0832(4) 0.0523(16) Uani 1.000000 .
C45 C 0.5677(5) 0.1069(4) 0.0006(4) 0.0538(17) Uani 1.000000 .
C46 C 0.5093(4) 0.1368(4) -0.0367(4) 0.0490(16) Uani 1.000000 .
C47 C 0.4822(4) 0.2067(4) 0.0089(4) 0.0420(13) Uani 1.000000 .
C48 C 0.1686(4) 0.0488(3) 0.1249(3) 0.0345(12) Uani 1.000000 .
C49 C 0.1995(4) -0.0138(4) 0.1444(4) 0.0450(14) Uani 1.000000 .
C50 C 0.1965(5) -0.0915(4) 0.0835(5) 0.0615(19) Uani 1.000000 .
C51 C 0.1627(6) -0.1063(4) 0.0048(5) 0.063(2) Uani 1.000000 .
C52 C 0.1311(6) -0.0471(5) -0.0165(4) 0.063(2) Uani 1.000000 .
C53 C 0.1348(5) 0.0302(4) 0.0436(4) 0.0476(15) Uani 1.000000 .
C54 C -0.0365(4) 0.1738(3) 0.4908(3) 0.0386(12) Uani 1.000000 .
C55 C -0.1309(4) 0.1470(4) 0.4611(4) 0.0481(15) Uani 1.000000 .
C56 C -0.2015(5) 0.1050(5) 0.5010(5) 0.0633(19) Uani 1.000000 .
C57 C -0.1805(5) 0.0900(5) 0.5730(4) 0.0608(18) Uani 1.000000 .
C58 C -0.0887(5) 0.1179(4) 0.6052(4) 0.0567(17) Uani 1.000000 .
C59 C -0.0185(4) 0.1587(4) 0.5648(4) 0.0447(14) Uani 1.000000 .
C60 C 0.0263(4) 0.4060(4) 0.1470(4) 0.0412(13) Uani 1.000000 .
C61 C 0.0194(5) 0.3824(5) 0.0617(4) 0.0622(19) Uani 1.000000 .
H61 H 0.0699(5) 0.3708(5) 0.0337(4) 0.075(2) Uiso 1.000000 R
C62 C -0.0623(6) 0.3759(6) 0.0176(5) 0.085(3) Uani 1.000000 .
H62 H -0.0660(6) 0.3612(6) -0.0404(5) 0.102(3) Uiso 1.000000 R
C63 C -0.1373(6) 0.3902(5) 0.0566(5) 0.074(2) Uani 1.000000 .
H63 H -0.1933(6) 0.3829(5) 0.0256(5) 0.089(3) Uiso 1.000000 R
C64 C -0.1308(5) 0.4155(5) 0.1416(5) 0.0644(19) Uani 1.000000 .
H64 H -0.1817(5) 0.4271(5) 0.1690(5) 0.077(2) Uiso 1.000000 R
C65 C -0.0494(5) 0.4238(4) 0.1866(4) 0.0525(16) Uani 1.000000 .
H65 H -0.0449(5) 0.4417(4) 0.2447(4) 0.0631(19) Uiso 1.000000 R
C66 C 0.1699(4) 0.5312(4) 0.2764(4) 0.0440(14) Uani 1.000000 .
C67 C 0.1511(6) 0.5977(4) 0.2513(5) 0.078(3) Uani 1.000000 .
H67 H 0.1131(6) 0.5831(4) 0.2014(5) 0.094(3) Uiso 1.000000 R
C68 C 0.1883(7) 0.6847(5) 0.2998(6) 0.100(4) Uani 1.000000 .
H68 H 0.1773(7) 0.7295(5) 0.2823(6) 0.120(4) Uiso 1.000000 R
C69 C 0.2417(6) 0.7053(5) 0.3740(6) 0.092(3) Uani 1.000000 .
H69 H 0.2665(6) 0.7643(5) 0.4072(6) 0.110(4) Uiso 1.000000 R
C70 C 0.2591(6) 0.6412(4) 0.3998(5) 0.072(2) Uani 1.000000 .
H70 H 0.2951(6) 0.6560(4) 0.4508(5) 0.087(3) Uiso 1.000000 R
C71 C 0.2234(4) 0.5536(4) 0.3504(4) 0.0515(16) Uani 1.000000 .
H71 H 0.2362(4) 0.5095(4) 0.3679(4) 0.0618(19) Uiso 1.000000 R
C72 C 0.2202(4) 0.4178(4) 0.1356(3) 0.0397(12) Uani 1.000000 .
C73 C 0.2158(4) 0.3365(4) 0.0798(3) 0.0425(13) Uani 1.000000 .
H73 H 0.1674(4) 0.2851(4) 0.0795(3) 0.0510(16) Uiso 1.000000 R
C74 C 0.2830(5) 0.3324(5) 0.0252(4) 0.0570(17) Uani 1.000000 .
H74 H 0.2802(5) 0.2776(5) -0.0118(4) 0.068(2) Uiso 1.000000 R
C75 C 0.3534(6) 0.4064(6) 0.0239(5) 0.066(2) Uani 1.000000 .
H75 H 0.3986(6) 0.4026(6) -0.0136(5) 0.080(2) Uiso 1.000000 R
C76 C 0.3574(5) 0.4859(5) 0.0776(5) 0.069(2) Uani 1.000000 .
H76 H 0.4055(5) 0.5370(5) 0.0769(5) 0.082(2) Uiso 1.000000 R
C77 C 0.2905(5) 0.4918(4) 0.1338(4) 0.0549(16) Uani 1.000000 .
H77 H 0.2939(5) 0.5469(4) 0.1705(4) 0.0658(19) Uiso 1.000000 R
C78 C 0.0074(4) 0.3284(3) 0.3104(3) 0.0361(12) Uani 1.000000 .
C79 C 0.0013(4) 0.3903(4) 0.3823(4) 0.0475(14) Uani 1.000000 .
H79 H 0.0568(4) 0.4309(4) 0.4148(4) 0.0570(17) Uiso 1.000000 R
C80 C -0.0857(6) 0.3933(5) 0.4070(5) 0.069(2) Uani 1.000000 .
H80 H -0.0889(6) 0.4354(5) 0.4563(5) 0.082(2) Uiso 1.000000 R
C81 C -0.1681(5) 0.3344(5) 0.3593(6) 0.072(2) Uani 1.000000 .
H81 H -0.2271(5) 0.3362(5) 0.3763(6) 0.087(3) Uiso 1.000000 R
C82 C -0.1633(5) 0.2747(5) 0.2885(5) 0.0637(19) Uani 1.000000 .
H82 H -0.2193(5) 0.2353(5) 0.2558(5) 0.076(2) Uiso 1.000000 R
C83 C -0.0759(4) 0.2704(4) 0.2626(4) 0.0479(15) Uani 1.000000 .
H83 H -0.0735(4) 0.2283(4) 0.2129(4) 0.0575(17) Uiso 1.000000 R
N5 N 0.6249(8) 0.2872(6) 0.8842(6) 0.112(3) Uani 1.000000 .
C84 C 0.5854(8) 0.2707(6) 0.8214(6) 0.090(3) Uani 1.000000 .
C85 C 0.5347(9) 0.2496(10) 0.7412(7) 0.136(5) Uani 1.000000 .
H85a H 0.574(3) 0.233(7) 0.6983(7) 0.204(7) Uiso 1.000000 GR
H85b H 0.477(4) 0.201(5) 0.735(3) 0.204(7) Uiso 1.000000 GR
H85c H 0.519(6) 0.300(2) 0.737(3) 0.204(7) Uiso 1.000000 GR
N6 N 0.7773(8) -0.0522(6) 0.3289(8) 0.134(4) Uani 1.000000 .
C86 C 0.7525(7) -0.0225(6) 0.2828(8) 0.095(3) Uani 1.000000 .
C87 C 0.7256(11) 0.0167(9) 0.2253(9) 0.155(6) Uani 1.000000 .
H87a H 0.706(8) -0.027(2) 0.1711(19) 0.232(9) Uiso 1.000000 GR
H87b H 0.674(6) 0.038(7) 0.244(4) 0.232(9) Uiso 1.000000 GR
H87c H 0.779(3) 0.066(5) 0.222(6) 0.232(9) Uiso 1.000000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Pd -0.98845 1.01473 19.33190 15.50170 5.29537 0.60584 0.69866 7.98929 25.20520
76.89860 5.26593017578
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 O1 161.70(15) . . ?
N2 Pd1 O1 93.29(14) . . ?
N2 Pd1 N1 94.87(15) . . ?
C27 Pd1 O1 86.72(16) . . ?
C27 Pd1 N1 88.10(18) . . ?
C27 Pd1 N2 169.83(18) . . ?
N3 Pd2 P1 98.08(11) . . ?
N4 Pd2 P1 166.41(11) . . ?
N4 Pd2 N3 83.36(15) . . ?
C78 Pd2 P1 86.59(16) . . ?
C78 Pd2 N3 174.32(18) . . ?
C78 Pd2 N4 91.35(19) . . ?
C28 S1 C25 91.5(2) . . ?
C24 S2 C21 92.9(2) . . ?
C60 P1 Pd2 119.47(19) . . ?
C66 P1 Pd2 114.8(2) . . ?
C66 P1 C60 104.0(3) . . ?
C72 P1 Pd2 109.95(18) . . ?
C72 P1 C60 102.7(3) . . ?
C72 P1 C66 104.2(3) . . ?
C12 O1 Pd1 139.2(3) . . ?
C1 N1 Pd1 127.8(3) . . ?
C4 N1 Pd1 123.8(3) . . ?
C4 N1 C1 107.1(4) . . ?
C6 N2 Pd1 121.7(3) . . ?
C9 N2 Pd1 132.0(3) . . ?
C9 N2 C6 105.6(4) . . ?
C12 N3 Pd2 133.8(3) . . ?
C14 N3 Pd2 117.2(3) . . ?
C14 N3 C12 106.6(4) . . ?
C16 N4 Pd2 111.4(3) . . ?
C19 N4 Pd2 130.8(3) . . ?
C19 N4 C16 107.3(4) . . ?
C2 C1 N1 108.2(4) . . ?
C29 C1 N1 125.4(4) . . ?
C29 C1 C2 126.4(4) . . ?
H2 C2 C1 126.0(3) . . ?
C3 C2 C1 108.1(4) . . ?
C3 C2 H2 126.0(3) . . ?
H3 C3 C2 126.3(3) . . ?
C4 C3 C2 107.4(5) . . ?
C4 C3 H3 126.3(3) . . ?
C3 C4 N1 109.1(4) . . ?
C5 C4 N1 125.3(4) . . ?
C5 C4 C3 125.5(5) . . ?
C6 C5 C4 128.3(5) . . ?
C36 C5 C4 115.1(4) . . ?
C36 C5 C6 116.5(4) . . ?
C5 C6 N2 125.4(5) . . ?
C7 C6 N2 110.6(4) . . ?
C7 C6 C5 123.9(5) . . ?
H7 C7 C6 126.5(3) . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 H7 126.5(3) . . ?
H8 C8 C7 126.0(3) . . ?
C9 C8 C7 108.0(4) . . ?
C9 C8 H8 126.0(3) . . ?
C8 C9 N2 108.5(4) . . ?
C10 C9 N2 130.8(4) . . ?
C10 C9 C8 120.7(4) . . ?
C11 C10 C9 133.9(4) . . ?
C42 C10 C9 112.7(4) . . ?
C42 C10 C11 113.4(4) . . ?
C12 C11 C10 130.2(4) . . ?
C13 C11 C10 126.1(4) . . ?
C13 C11 C12 103.7(4) . . ?
N3 C12 O1 121.3(4) . . ?
C11 C12 O1 127.7(4) . . ?
C11 C12 N3 110.9(4) . . ?
H13 C13 C11 125.8(3) . . ?
C14 C13 C11 108.5(4) . . ?
C14 C13 H13 125.8(3) . . ?
C13 C14 N3 110.1(4) . . ?
C15 C14 N3 122.8(4) . . ?
C15 C14 C13 126.7(4) . . ?
C16 C15 C14 125.9(5) . . ?
C48 C15 C14 116.2(5) . . ?
C48 C15 C16 117.5(4) . . ?
C15 C16 N4 124.7(4) . . ?
C17 C16 N4 108.9(5) . . ?
C17 C16 C15 125.9(5) . . ?
H17 C17 C16 125.9(3) . . ?
C18 C17 C16 108.1(5) . . ?
C18 C17 H17 125.9(3) . . ?
H18 C18 C17 126.7(3) . . ?
C19 C18 C17 106.6(5) . . ?
C19 C18 H18 126.7(3) . . ?
C18 C19 N4 108.9(4) . . ?
C20 C19 N4 125.2(4) . . ?
C20 C19 C18 125.2(5) . . ?
C21 C20 C19 121.8(5) . . ?
C54 C20 C19 118.7(4) . . ?
C54 C20 C21 119.4(5) . . ?
C20 C21 S2 120.3(4) . . ?
C22 C21 S2 109.0(4) . . ?
C22 C21 C20 130.6(5) . . ?
H22 C22 C21 122.5(3) . . ?
C23 C22 C21 114.9(5) . . ?
C23 C22 H22 122.5(3) . . ?
H23 C23 C22 123.5(3) . . ?
C24 C23 C22 113.0(5) . . ?
C24 C23 H23 123.5(3) . . ?
C23 C24 S2 110.0(4) . . ?
C25 C24 S2 113.5(4) . . ?
C25 C24 C23 136.0(5) . . ?
C24 C25 S1 128.5(4) . . ?
C26 C25 S1 109.8(4) . . ?
C26 C25 C24 121.0(4) . . ?
H26 C26 C25 121.7(3) . . ?
C27 C26 C25 116.7(5) . . ?
C27 C26 H26 121.7(3) . . ?
C26 C27 Pd1 119.6(4) . . ?
C28 C27 Pd1 130.1(4) . . ?
C28 C27 C26 110.2(5) . . ?
C27 C28 S1 111.6(4) . . ?
C29 C28 S1 125.4(4) . . ?
C29 C28 C27 123.0(5) . . ?
C28 C29 C1 122.9(4) . . ?
C30 C29 C1 116.8(4) . . ?
C30 C29 C28 120.3(5) . . ?
C31 C30 C29 123.3(5) . . ?
C35 C30 C29 120.4(4) . . ?
C35 C30 C31 116.3(5) . . ?
C30 C31 F25 119.3(4) . . ?
C32 C31 F25 117.3(5) . . ?
C32 C31 C30 123.4(5) . . ?
C31 C32 F24 121.6(5) . . ?
C33 C32 F24 120.4(5) . . ?
C33 C32 C31 118.0(5) . . ?
C32 C33 F23 118.7(5) . . ?
C34 C33 F23 120.7(5) . . ?
C34 C33 C32 120.6(5) . . ?
C33 C34 F22 119.6(5) . . ?
C35 C34 F22 119.5(5) . . ?
C35 C34 C33 120.9(5) . . ?
C30 C35 F21 119.8(5) . . ?
C34 C35 F21 119.5(5) . . ?
C34 C35 C30 120.7(5) . . ?
C37 C36 C5 121.8(5) . . ?
C41 C36 C5 121.6(5) . . ?
C41 C36 C37 116.5(5) . . ?
C36 C37 F16 120.5(5) . . ?
C38 C37 F16 117.7(5) . . ?
C38 C37 C36 121.8(6) . . ?
C37 C38 F17 119.9(6) . . ?
C39 C38 F17 120.0(6) . . ?
C39 C38 C37 120.1(6) . . ?
C38 C39 F18 120.6(7) . . ?
C40 C39 F18 120.0(6) . . ?
C40 C39 C38 119.3(6) . . ?
C39 C40 F19 120.4(6) . . ?
C41 C40 F19 118.9(7) . . ?
C41 C40 C39 120.7(6) . . ?
C36 C41 F20 119.1(5) . . ?
C40 C41 F20 119.4(5) . . ?
C40 C41 C36 121.6(6) . . ?
C43 C42 C10 119.4(5) . . ?
C47 C42 C10 124.3(5) . . ?
C47 C42 C43 116.3(5) . . ?
C42 C43 F11 119.3(5) . . ?
C44 C43 F11 118.4(5) . . ?
C44 C43 C42 122.2(6) . . ?
C43 C44 F12 120.4(6) . . ?
C45 C44 F12 119.9(6) . . ?
C45 C44 C43 119.7(6) . . ?
C44 C45 F13 119.9(7) . . ?
C46 C45 F13 120.2(6) . . ?
C46 C45 C44 119.9(5) . . ?
C45 C46 F14 120.5(5) . . ?
C47 C46 F14 119.7(6) . . ?
C47 C46 C45 119.8(6) . . ?
C42 C47 F15 119.9(5) . . ?
C46 C47 F15 118.0(5) . . ?
C46 C47 C42 122.1(6) . . ?
C49 C48 C15 122.1(5) . . ?
C53 C48 C15 121.0(5) . . ?
C53 C48 C49 116.9(5) . . ?
C48 C49 F6 120.4(5) . . ?
C50 C49 F6 118.7(6) . . ?
C50 C49 C48 120.9(6) . . ?
C49 C50 F7 118.4(7) . . ?
C51 C50 F7 121.9(7) . . ?
C51 C50 C49 119.7(7) . . ?
C50 C51 F8 118.7(8) . . ?
C52 C51 F8 120.1(7) . . ?
C52 C51 C50 121.1(6) . . ?
C51 C52 F9 120.5(6) . . ?
C53 C52 F9 120.3(7) . . ?
C53 C52 C51 119.2(7) . . ?
C48 C53 F10 120.1(5) . . ?
C52 C53 F10 117.7(6) . . ?
C52 C53 C48 122.2(6) . . ?
C55 C54 C20 122.0(5) . . ?
C59 C54 C20 122.7(5) . . ?
C59 C54 C55 115.3(5) . . ?
C54 C55 F5 120.2(5) . . ?
C56 C55 F5 118.0(6) . . ?
C56 C55 C54 121.8(6) . . ?
C55 C56 F4 119.1(7) . . ?
C57 C56 F4 119.9(6) . . ?
C57 C56 C55 121.0(6) . . ?
C56 C57 F3 120.2(7) . . ?
C58 C57 F3 121.0(7) . . ?
C58 C57 C56 118.8(6) . . ?
C57 C58 F2 119.3(6) . . ?
C59 C58 F2 120.6(6) . . ?
C59 C58 C57 120.1(6) . . ?
C54 C59 F1 119.7(5) . . ?
C58 C59 F1 117.3(5) . . ?
C58 C59 C54 123.0(6) . . ?
C61 C60 P1 122.1(5) . . ?
C65 C60 P1 119.2(4) . . ?
C65 C60 C61 118.6(5) . . ?
H61 C61 C60 120.1(4) . . ?
C62 C61 C60 119.8(7) . . ?
C62 C61 H61 120.1(5) . . ?
H62 C62 C61 119.4(5) . . ?
C63 C62 C61 121.2(8) . . ?
C63 C62 H62 119.4(4) . . ?
H63 C63 C62 120.2(4) . . ?
C64 C63 C62 119.7(7) . . ?
C64 C63 H63 120.2(4) . . ?
H64 C64 C63 120.1(4) . . ?
C65 C64 C63 119.8(7) . . ?
C65 C64 H64 120.1(5) . . ?
C64 C65 C60 120.8(6) . . ?
H65 C65 C60 119.6(3) . . ?
H65 C65 C64 119.6(5) . . ?
C67 C66 P1 121.7(5) . . ?
C71 C66 P1 119.0(4) . . ?
C71 C66 C67 119.1(5) . . ?
H67 C67 C66 119.9(4) . . ?
C68 C67 C66 120.2(7) . . ?
C68 C67 H67 119.9(5) . . ?
H68 C68 C67 120.2(5) . . ?
C69 C68 C67 119.5(7) . . ?
C69 C68 H68 120.2(5) . . ?
H69 C69 C68 119.5(5) . . ?
C70 C69 C68 121.0(7) . . ?
C70 C69 H69 119.5(4) . . ?
H70 C70 C69 120.1(4) . . ?
C71 C70 C69 119.8(7) . . ?
C71 C70 H70 120.1(4) . . ?
C70 C71 C66 120.5(6) . . ?
H71 C71 C66 119.8(3) . . ?
H71 C71 C70 119.8(4) . . ?
C73 C72 P1 117.5(4) . . ?
C77 C72 P1 123.4(5) . . ?
C77 C72 C73 119.0(6) . . ?
H73 C73 C72 120.2(4) . . ?
C74 C73 C72 119.6(6) . . ?
C74 C73 H73 120.2(4) . . ?
H74 C74 C73 119.4(4) . . ?
C75 C74 C73 121.2(7) . . ?
C75 C74 H74 119.4(4) . . ?
H75 C75 C74 120.3(4) . . ?
C76 C75 C74 119.4(7) . . ?
C76 C75 H75 120.3(5) . . ?
H76 C76 C75 119.7(5) . . ?
C77 C76 C75 120.6(7) . . ?
C77 C76 H76 119.7(4) . . ?
C76 C77 C72 120.3(7) . . ?
H77 C77 C72 119.9(4) . . ?
H77 C77 C76 119.9(4) . . ?
C79 C78 Pd2 122.1(4) . . ?
C83 C78 Pd2 119.5(4) . . ?
C83 C78 C79 118.4(5) . . ?
H79 C79 C78 119.6(3) . . ?
C80 C79 C78 120.8(6) . . ?
C80 C79 H79 119.6(4) . . ?
H80 C80 C79 119.9(4) . . ?
C81 C80 C79 120.2(7) . . ?
C81 C80 H80 119.9(4) . . ?
H81 C81 C80 120.1(4) . . ?
C82 C81 C80 119.8(7) . . ?
C82 C81 H81 120.1(4) . . ?
H82 C82 C81 119.6(4) . . ?
C83 C82 C81 120.8(6) . . ?
C83 C82 H82 119.6(4) . . ?
C82 C83 C78 120.0(6) . . ?
H83 C83 C78 120.0(4) . . ?
H83 C83 C82 120.0(4) . . ?
C85 C84 N5 179.7(12) . . ?
H85a C85 C84 109.5 . . ?
H85b C85 C84 109.5 . . ?
H85b C85 H85a 109.5 . . ?
H85c C85 C84 109.5 . . ?
H85c C85 H85a 109.5 . . ?
H85c C85 H85b 109.5 . . ?
C87 C86 N6 177.6(12) . . ?
H87a C87 C86 109.5 . . ?
H87b C87 C86 109.5 . . ?
H87b C87 H87a 109.5 . . ?
H87c C87 C86 109.5 . . ?
H87c C87 H87a 109.5 . . ?
H87c C87 H87b 109.5 . . ?
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 O1 2.043(3) . ?
Pd1 N1 1.981(4) . ?
Pd1 N2 2.069(4) . ?
Pd1 C27 1.945(5) . ?
Pd2 P1 2.2634(14) . ?
Pd2 N3 2.121(4) . ?
Pd2 N4 2.178(4) . ?
Pd2 C78 1.999(6) . ?
S1 C25 1.743(5) . ?
S1 C28 1.763(5) . ?
S2 C21 1.727(5) . ?
S2 C24 1.739(5) . ?
P1 C60 1.845(6) . ?
P1 C66 1.812(6) . ?
P1 C72 1.819(6) . ?
F1 C59 1.350(7) . ?
F2 C58 1.346(8) . ?
F3 C57 1.337(7) . ?
F4 C56 1.345(8) . ?
F5 C55 1.322(7) . ?
F6 C49 1.332(7) . ?
F7 C50 1.347(8) . ?
F8 C51 1.349(7) . ?
F9 C52 1.341(8) . ?
F10 C53 1.340(8) . ?
F11 C43 1.336(7) . ?
F12 C44 1.338(8) . ?
F13 C45 1.337(6) . ?
F14 C46 1.341(7) . ?
F15 C47 1.337(7) . ?
F16 C37 1.339(7) . ?
F17 C38 1.334(7) . ?
F18 C39 1.333(7) . ?
F19 C40 1.343(7) . ?
F20 C41 1.329(7) . ?
F21 C35 1.332(6) . ?
F22 C34 1.347(6) . ?
F23 C33 1.343(6) . ?
F24 C32 1.337(6) . ?
F25 C31 1.353(6) . ?
O1 C12 1.261(5) . ?
N1 C1 1.390(6) . ?
N1 C4 1.374(6) . ?
N2 C6 1.369(6) . ?
N2 C9 1.404(6) . ?
N3 C12 1.338(6) . ?
N3 C14 1.397(6) . ?
N4 C16 1.359(6) . ?
N4 C19 1.382(6) . ?
C1 C2 1.437(7) . ?
C1 C29 1.392(7) . ?
C2 H2 0.9400 . ?
C2 C3 1.349(8) . ?
C3 H3 0.9400 . ?
C3 C4 1.437(6) . ?
C4 C5 1.398(7) . ?
C5 C6 1.407(6) . ?
C5 C36 1.509(7) . ?
C6 C7 1.438(7) . ?
C7 H7 0.9400 . ?
C7 C8 1.339(7) . ?
C8 H8 0.9400 . ?
C8 C9 1.447(7) . ?
C9 C10 1.413(6) . ?
C10 C11 1.401(6) . ?
C10 C42 1.512(6) . ?
C11 C12 1.491(7) . ?
C11 C13 1.392(6) . ?
C13 H13 0.9400 . ?
C13 C14 1.410(7) . ?
C14 C15 1.410(7) . ?
C15 C16 1.409(7) . ?
C15 C48 1.495(7) . ?
C16 C17 1.442(7) . ?
C17 H17 0.9400 . ?
C17 C18 1.347(8) . ?
C18 H18 0.9400 . ?
C18 C19 1.447(7) . ?
C19 C20 1.407(7) . ?
C20 C21 1.412(7) . ?
C20 C54 1.483(7) . ?
C21 C22 1.402(7) . ?
C22 H22 0.9400 . ?
C22 C23 1.377(7) . ?
C23 H23 0.9400 . ?
C23 C24 1.395(7) . ?
C24 C25 1.414(7) . ?
C25 C26 1.391(7) . ?
C26 H26 0.9400 . ?
C26 C27 1.392(7) . ?
C27 C28 1.422(6) . ?
C28 C29 1.390(7) . ?
C29 C30 1.506(6) . ?
C30 C31 1.368(7) . ?
C30 C35 1.401(7) . ?
C31 C32 1.391(7) . ?
C32 C33 1.375(8) . ?
C33 C34 1.345(8) . ?
C34 C35 1.383(7) . ?
C36 C37 1.385(8) . ?
C36 C41 1.391(8) . ?
C37 C38 1.396(8) . ?
C38 C39 1.366(10) . ?
C39 C40 1.365(10) . ?
C40 C41 1.383(8) . ?
C42 C43 1.391(8) . ?
C42 C47 1.377(8) . ?
C43 C44 1.375(8) . ?
C44 C45 1.370(9) . ?
C45 C46 1.363(10) . ?
C46 C47 1.385(8) . ?
C48 C49 1.387(8) . ?
C48 C53 1.378(8) . ?
C49 C50 1.398(9) . ?
C50 C51 1.349(11) . ?
C51 C52 1.354(11) . ?
C52 C53 1.384(8) . ?
C54 C55 1.385(8) . ?
C54 C59 1.390(8) . ?
C55 C56 1.382(9) . ?
C56 C57 1.369(10) . ?
C57 C58 1.359(10) . ?
C58 C59 1.376(8) . ?
C60 C61 1.381(9) . ?
C60 C65 1.392(9) . ?
C61 H61 0.9400 . ?
C61 C62 1.385(10) . ?
C62 H62 0.9400 . ?
C62 C63 1.361(11) . ?
C63 H63 0.9400 . ?
C63 C64 1.376(11) . ?
C64 H64 0.9400 . ?
C64 C65 1.379(9) . ?
C65 H65 0.9400 . ?
C66 C67 1.404(9) . ?
C66 C71 1.372(8) . ?
C67 H67 0.9400 . ?
C67 C68 1.383(9) . ?
C68 H68 0.9400 . ?
C68 C69 1.379(11) . ?
C69 H69 0.9400 . ?
C69 C70 1.364(11) . ?
C70 H70 0.9400 . ?
C70 C71 1.395(8) . ?
C71 H71 0.9400 . ?
C72 C73 1.399(8) . ?
C72 C77 1.368(8) . ?
C73 H73 0.9400 . ?
C73 C74 1.381(9) . ?
C74 H74 0.9400 . ?
C74 C75 1.366(11) . ?
C75 H75 0.9400 . ?
C75 C76 1.364(11) . ?
C76 H76 0.9400 . ?
C76 C77 1.398(10) . ?
C77 H77 0.9400 . ?
C78 C79 1.381(8) . ?
C78 C83 1.391(7) . ?
C79 H79 0.9400 . ?
C79 C80 1.384(9) . ?
C80 H80 0.9400 . ?
C80 C81 1.385(11) . ?
C81 H81 0.9400 . ?
C81 C82 1.343(11) . ?
C82 H82 0.9400 . ?
C82 C83 1.403(9) . ?
C83 H83 0.9400 . ?
N5 C84 1.131(12) . ?
C84 C85 1.445(15) . ?
C85 H85a 0.9700 . ?
C85 H85b 0.9700 . ?
C85 H85c 0.9700 . ?
N6 C86 1.155(13) . ?
C86 C87 1.440(16) . ?
C87 H87a 0.9700 . ?
C87 H87b 0.9700 . ?
C87 H87c 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C12 N3 153.9(5) . . . . ?
Pd1 O1 C12 C11 -27.0(5) . . . . ?
Pd1 N1 C1 C2 -169.3(4) . . . . ?
Pd1 N1 C1 C29 11.0(5) . . . . ?
Pd1 N1 C4 C3 170.2(4) . . . . ?
Pd1 N1 C4 C5 -6.9(5) . . . . ?
Pd1 N2 C6 C5 -2.2(4) . . . . ?
Pd1 N2 C6 C7 175.3(4) . . . . ?
Pd1 N2 C9 C8 -172.1(4) . . . . ?
Pd1 N2 C9 C10 7.7(5) . . . . ?
Pd1 C27 C26 C25 -172.4(4) . . . . ?
Pd1 C27 C28 S1 174.7(4) . . . . ?
Pd1 C27 C28 C29 -3.3(5) . . . . ?
Pd2 N3 C12 O1 21.5(4) . . . . ?
Pd2 N3 C12 C11 -157.7(4) . . . . ?
Pd2 N3 C14 C13 161.1(3) . . . . ?
Pd2 N3 C14 C15 -25.0(4) . . . . ?
Pd2 N4 C16 C15 42.3(4) . . . . ?
Pd2 N4 C16 C17 -145.0(4) . . . . ?
Pd2 N4 C19 C18 136.5(5) . . . . ?
Pd2 N4 C19 C20 -52.8(5) . . . . ?
Pd2 C78 C79 C80 -176.8(5) . . . . ?
Pd2 C78 C83 C82 177.2(5) . . . . ?
S1 C25 C24 S2 169.9(4) . . . . ?
S1 C25 C24 C23 -1.4(7) . . . . ?
S1 C25 C26 C27 -5.3(4) . . . . ?
S1 C28 C27 C26 -2.4(4) . . . . ?
S1 C28 C29 C1 173.1(4) . . . . ?
S1 C28 C29 C30 -9.6(5) . . . . ?
S2 C21 C20 C19 -11.9(5) . . . . ?
S2 C21 C20 C54 163.9(4) . . . . ?
S2 C21 C22 C23 2.0(4) . . . . ?
S2 C24 C23 C22 -1.1(4) . . . . ?
S2 C24 C25 C26 0.6(5) . . . . ?
P1 C60 C61 C62 -178.7(7) . . . . ?
P1 C60 C65 C64 179.9(5) . . . . ?
P1 C66 C67 C68 -173.1(8) . . . . ?
P1 C66 C71 C70 174.6(6) . . . . ?
P1 C72 C73 C74 -176.6(4) . . . . ?
P1 C72 C77 C76 176.7(6) . . . . ?
F1 C59 C54 C20 -0.0(7) . . . . ?
F1 C59 C54 C55 179.2(6) . . . . ?
F1 C59 C58 F2 1.8(7) . . . . ?
F1 C59 C58 C57 -177.3(6) . . . . ?
F2 C58 C57 F3 1.0(8) . . . . ?
F2 C58 C57 C56 179.5(7) . . . . ?
F2 C58 C59 C54 179.3(6) . . . . ?
F3 C57 C56 F4 1.6(9) . . . . ?
F3 C57 C56 C55 179.0(7) . . . . ?
F3 C57 C58 C59 -179.9(7) . . . . ?
F4 C56 C55 F5 -1.3(9) . . . . ?
F4 C56 C55 C54 179.1(6) . . . . ?
F4 C56 C57 C58 -177.0(7) . . . . ?
F5 C55 C54 C20 -3.0(7) . . . . ?
F5 C55 C54 C59 177.8(6) . . . . ?
F5 C55 C56 C57 -178.8(7) . . . . ?
F6 C49 C48 C15 1.5(7) . . . . ?
F6 C49 C48 C53 -179.6(5) . . . . ?
F6 C49 C50 F7 -0.9(6) . . . . ?
F6 C49 C50 C51 179.6(6) . . . . ?
F7 C50 C49 C48 179.2(6) . . . . ?
F7 C50 C51 F8 -0.3(8) . . . . ?
F7 C50 C51 C52 -179.8(7) . . . . ?
F8 C51 C50 C49 179.2(6) . . . . ?
F8 C51 C52 F9 1.0(8) . . . . ?
F8 C51 C52 C53 -178.6(7) . . . . ?
F9 C52 C51 C50 -179.6(7) . . . . ?
F9 C52 C53 F10 0.7(8) . . . . ?
F9 C52 C53 C48 179.6(6) . . . . ?
F10 C53 C48 C15 -2.0(7) . . . . ?
F10 C53 C48 C49 179.1(5) . . . . ?
F10 C53 C52 C51 -179.7(6) . . . . ?
F11 C43 C42 C10 -0.2(6) . . . . ?
F11 C43 C42 C47 -178.4(5) . . . . ?
F11 C43 C44 F12 -0.5(6) . . . . ?
F11 C43 C44 C45 178.8(5) . . . . ?
F12 C44 C43 C42 -178.2(6) . . . . ?
F12 C44 C45 F13 -0.8(7) . . . . ?
F12 C44 C45 C46 178.4(6) . . . . ?
F13 C45 C44 C43 179.9(6) . . . . ?
F13 C45 C46 F14 -0.4(7) . . . . ?
F13 C45 C46 C47 179.5(6) . . . . ?
F14 C46 C45 C44 -179.5(6) . . . . ?
F14 C46 C47 F15 -1.2(7) . . . . ?
F14 C46 C47 C42 180.0(5) . . . . ?
F15 C47 C42 C10 3.3(7) . . . . ?
F15 C47 C42 C43 -178.6(5) . . . . ?
F15 C47 C46 C45 178.8(6) . . . . ?
F16 C37 C36 C5 -1.1(6) . . . . ?
F16 C37 C36 C41 178.8(5) . . . . ?
F16 C37 C38 F17 0.2(6) . . . . ?
F16 C37 C38 C39 -178.5(5) . . . . ?
F17 C38 C37 C36 178.9(5) . . . . ?
F17 C38 C39 F18 2.2(6) . . . . ?
F17 C38 C39 C40 -178.8(6) . . . . ?
F18 C39 C38 C37 -179.2(5) . . . . ?
F18 C39 C40 F19 -0.9(7) . . . . ?
F18 C39 C40 C41 178.7(5) . . . . ?
F19 C40 C39 C38 -179.9(6) . . . . ?
F19 C40 C41 F20 1.8(6) . . . . ?
F19 C40 C41 C36 -179.6(5) . . . . ?
F20 C41 C36 C5 -2.1(6) . . . . ?
F20 C41 C36 C37 178.0(5) . . . . ?
F20 C41 C40 C39 -177.8(5) . . . . ?
F21 C35 C30 C29 0.0(6) . . . . ?
F21 C35 C30 C31 -179.5(5) . . . . ?
F21 C35 C34 F22 -1.5(6) . . . . ?
F21 C35 C34 C33 179.1(5) . . . . ?
F22 C34 C33 F23 1.6(7) . . . . ?
F22 C34 C33 C32 -179.5(6) . . . . ?
F22 C34 C35 C30 177.7(5) . . . . ?
F23 C33 C32 F24 0.7(7) . . . . ?
F23 C33 C32 C31 -178.9(5) . . . . ?
F23 C33 C34 C35 -179.0(6) . . . . ?
F24 C32 C31 F25 -1.8(6) . . . . ?
F24 C32 C31 C30 177.8(5) . . . . ?
F24 C32 C33 C34 -178.2(6) . . . . ?
F25 C31 C30 C29 0.9(6) . . . . ?
F25 C31 C30 C35 -179.6(5) . . . . ?
F25 C31 C32 C33 177.8(5) . . . . ?
O1 C12 N3 C14 -176.9(5) . . . . ?
O1 C12 C11 C10 -2.6(6) . . . . ?
O1 C12 C11 C13 178.6(5) . . . . ?
N1 C1 C2 C3 0.7(5) . . . . ?
N1 C1 C29 C28 5.3(6) . . . . ?
N1 C1 C29 C30 -172.2(5) . . . . ?
N1 C4 C3 C2 -1.3(5) . . . . ?
N1 C4 C5 C6 -0.4(7) . . . . ?
N1 C4 C5 C36 -179.1(5) . . . . ?
N2 C6 C5 C4 5.4(6) . . . . ?
N2 C6 C5 C36 -175.9(5) . . . . ?
N2 C6 C7 C8 -4.7(5) . . . . ?
N2 C9 C8 C7 -0.5(4) . . . . ?
N2 C9 C10 C11 18.3(7) . . . . ?
N2 C9 C10 C42 -161.6(5) . . . . ?
N3 C12 C11 C10 176.6(4) . . . . ?
N3 C12 C11 C13 -2.2(4) . . . . ?
N3 C14 C13 C11 2.7(4) . . . . ?
N3 C14 C15 C16 -13.8(6) . . . . ?
N3 C14 C15 C48 173.4(5) . . . . ?
N4 C16 C15 C14 2.2(6) . . . . ?
N4 C16 C15 C48 175.0(5) . . . . ?
N4 C16 C17 C18 -2.2(5) . . . . ?
N4 C19 C18 C17 2.9(5) . . . . ?
N4 C19 C20 C21 -10.9(7) . . . . ?
N4 C19 C20 C54 173.3(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C1 C29 C28 C27 -9.2(6) . . . . ?
C1 C29 C30 C31 -114.9(5) . . . . ?
C1 C29 C30 C35 65.6(5) . . . . ?
C2 C3 C4 C5 175.7(4) . . . . ?
C3 C4 C5 C6 -177.0(5) . . . . ?
C3 C4 C5 C36 4.4(6) . . . . ?
C4 C5 C6 C7 -171.8(5) . . . . ?
C4 C5 C36 C37 105.5(5) . . . . ?
C4 C5 C36 C41 -74.4(5) . . . . ?
C5 C6 C7 C8 172.9(5) . . . . ?
C5 C36 C37 C38 -179.8(5) . . . . ?
C5 C36 C41 C40 179.3(5) . . . . ?
C6 C7 C8 C9 3.0(5) . . . . ?
C7 C8 C9 C10 179.7(4) . . . . ?
C8 C9 C10 C11 -161.9(4) . . . . ?
C8 C9 C10 C42 18.2(5) . . . . ?
C9 C10 C11 C12 -7.0(7) . . . . ?
C9 C10 C11 C13 171.6(6) . . . . ?
C9 C10 C42 C43 82.6(5) . . . . ?
C9 C10 C42 C47 -99.4(5) . . . . ?
C10 C11 C13 C14 -179.2(5) . . . . ?
C10 C42 C43 C44 177.4(5) . . . . ?
C10 C42 C47 C46 -177.9(5) . . . . ?
C11 C13 C14 C15 -171.0(4) . . . . ?
C13 C14 C15 C16 159.1(5) . . . . ?
C13 C14 C15 C48 -13.7(6) . . . . ?
C14 C15 C16 C17 -169.1(5) . . . . ?
C14 C15 C48 C49 100.6(5) . . . . ?
C14 C15 C48 C53 -78.3(5) . . . . ?
C15 C16 C17 C18 170.3(7) . . . . ?
C15 C48 C49 C50 -178.5(6) . . . . ?
C15 C48 C53 C52 179.1(6) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C17 C18 C19 C20 -167.8(5) . . . . ?
C18 C19 C20 C21 158.3(6) . . . . ?
C18 C19 C20 C54 -17.5(7) . . . . ?
C19 C20 C21 C22 170.7(5) . . . . ?
C19 C20 C54 C55 -58.3(6) . . . . ?
C19 C20 C54 C59 120.9(5) . . . . ?
C20 C21 C22 C23 179.6(6) . . . . ?
C20 C54 C55 C56 176.6(6) . . . . ?
C20 C54 C59 C58 -177.5(6) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C23 C24 C25 170.5(4) . . . . ?
C23 C24 C25 C26 -170.8(7) . . . . ?
C24 C25 C26 C27 165.8(5) . . . . ?
C25 C26 C27 C28 5.0(5) . . . . ?
C26 C27 C28 C29 179.6(4) . . . . ?
C27 C28 C29 C30 168.2(5) . . . . ?
C28 C29 C30 C31 67.6(6) . . . . ?
C28 C29 C30 C35 -111.9(5) . . . . ?
C29 C30 C31 C32 -178.7(5) . . . . ?
C29 C30 C35 C34 -179.1(5) . . . . ?
C30 C31 C32 C33 -2.6(7) . . . . ?
C30 C35 C34 C33 -1.7(7) . . . . ?
C31 C32 C33 C34 2.2(7) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C36 C37 C38 C39 0.3(6) . . . . ?
C36 C41 C40 C39 0.8(6) . . . . ?
C37 C38 C39 C40 -0.2(7) . . . . ?
C38 C39 C40 C41 -0.4(7) . . . . ?
C42 C43 C44 C45 1.2(7) . . . . ?
C42 C47 C46 C45 0.0(7) . . . . ?
C43 C44 C45 C46 -1.0(7) . . . . ?
C44 C45 C46 C47 0.4(7) . . . . ?
C48 C49 C50 C51 -0.4(7) . . . . ?
C48 C53 C52 C51 -0.8(7) . . . . ?
C49 C50 C51 C52 -0.2(8) . . . . ?
C50 C51 C52 C53 0.8(8) . . . . ?
C54 C55 C56 C57 1.6(8) . . . . ?
C54 C59 C58 C57 0.2(8) . . . . ?
C55 C56 C57 C58 0.5(9) . . . . ?
C56 C57 C58 C59 -1.4(9) . . . . ?
C60 C61 C62 C63 -1.6(9) . . . . ?
C60 C65 C64 C63 -0.7(8) . . . . ?
C61 C62 C63 C64 2.9(11) . . . . ?
C62 C63 C64 C65 -1.7(10) . . . . ?
C66 C67 C68 C69 -1.9(11) . . . . ?
C66 C71 C70 C69 -0.8(9) . . . . ?
C67 C68 C69 C70 0.7(13) . . . . ?
C68 C69 C70 C71 0.7(13) . . . . ?
C72 C73 C74 C75 -0.7(7) . . . . ?
C72 C77 C76 C75 0.1(8) . . . . ?
C73 C74 C75 C76 0.1(7) . . . . ?
C74 C75 C76 C77 0.2(8) . . . . ?
C78 C79 C80 C81 -0.6(8) . . . . ?
C78 C83 C82 C81 -0.1(8) . . . . ?
C79 C80 C81 C82 -0.5(9) . . . . ?
C80 C81 C82 C83 0.8(10) . . . . ?
