#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:02:10 +0100 (Mon 04 de Mar de 2024) $
#$Revision: 290123 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/06/1570649.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_1570649
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_sum            'C52 H12 F20 N4 O Pd S2'
_chemical_formula_weight         1259.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                104.695(4)
_cell_angle_beta                 103.672(5)
_cell_angle_gamma                112.112(4)
_cell_formula_units_Z            4
_cell_length_a                   17.633(3)
_cell_length_b                   18.145(3)
_cell_length_c                   19.027(3)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      50.299
_cell_measurement_theta_min      4.539
_cell_volume                     5067.6(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            99929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.049
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
;
_refine_diff_density_max         0.666
_refine_diff_density_min         -2.439
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         19894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1597P)²+1.2985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2122
_refine_ls_wR_factor_ref         0.2321
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14341
_reflns_number_total             19894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05473j2.cif
_cod_data_source_block           mo_d8v22256_0m
_cod_depositor_comments
'Adding full bibliography for 1570646--1570650.cif.'
_cod_original_cell_volume        5067.6(14)
_cod_database_code               1570649
_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   0.900
_shelx_estimated_absorpt_t_max   0.935
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.36630(3) 0.46970(2) 1.06179(2) 0.03801(14) Uani 1 1 d . . . . .
Pd1A Pd 0.11512(3) 0.55919(3) 0.00554(3) 0.04876(15) Uani 1 1 d . . . . .
S1 S 0.35884(9) 0.53552(8) 0.97235(7) 0.0379(3) Uani 1 1 d . . . . .
S2 S 0.37120(9) 0.38065(8) 0.82498(8) 0.0402(3) Uani 1 1 d . . . . .
S1A S 0.09037(9) 0.42327(8) -0.06993(8) 0.0402(3) Uani 1 1 d . . . . .
S2A S 0.10931(9) 0.35099(8) 0.08942(7) 0.0377(3) Uani 1 1 d . . . . .
O1 O 0.3797(3) 0.3782(2) 0.9953(2) 0.0517(10) Uani 1 1 d . . . . .
O1A O 0.1124(3) 0.5331(2) 0.0961(2) 0.0616(12) Uani 1 1 d . . . . .
N1 N 0.3572(3) 0.5612(3) 1.1337(3) 0.0381(9) Uani 1 1 d . . . . .
N2 N 0.3477(3) 0.4164(3) 1.1410(2) 0.0361(9) Uani 1 1 d . . . . .
N3 N 0.3485(3) 0.2491(3) 0.9158(3) 0.0446(11) Uani 1 1 d . . . . .
N4 N 0.3403(3) 0.2056(3) 0.7753(2) 0.0397(10) Uani 1 1 d . . . . .
N1A N 0.1083(3) 0.5870(3) -0.0857(2) 0.0377(9) Uani 1 1 d . . . . .
N2A N 0.1202(3) 0.6749(3) 0.0535(2) 0.0374(9) Uani 1 1 d . . . . .
N3A N 0.1138(3) 0.5209(3) 0.2092(2) 0.0420(10) Uani 1 1 d . . . . .
H3D H 0.0970 0.4659 0.1908 0.050 Uiso 1 1 calc R U . . .
N4A N 0.1110(3) 0.3941(3) 0.2454(2) 0.0389(10) Uani 1 1 d . . . . .
C1 C 0.3566(3) 0.6378(3) 1.1374(3) 0.0398(12) Uani 1 1 d . . . . .
C2 C 0.3367(4) 0.6671(3) 1.2043(4) 0.0479(13) Uani 1 1 d . . . . .
H2 H 0.3309 0.7174 1.2209 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3276(4) 0.6100(3) 1.2401(4) 0.0490(14) Uani 1 1 d . . . . .
H3 H 0.3147 0.6135 1.2857 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3411(4) 0.5445(3) 1.1954(3) 0.0413(12) Uani 1 1 d . . . . .
C5 C 0.3390(4) 0.4675(3) 1.2013(3) 0.0398(11) Uani 1 1 d . . . . .
C6 C 0.3312(4) 0.4315(4) 1.2572(3) 0.0451(13) Uani 1 1 d . . . . .
H6 H 0.3244 0.4547 1.3041 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3350(4) 0.3571(3) 1.2316(3) 0.0440(12) Uani 1 1 d . . . . .
H7 H 0.3323 0.3196 1.2582 0.053 Uiso 1 1 calc R U . . .
C8 C 0.3441(3) 0.3449(3) 1.1574(3) 0.0363(11) Uani 1 1 d . . . . .
C9 C 0.3435(3) 0.2719(3) 1.1096(3) 0.0348(10) Uani 1 1 d . . . . .
C10 C 0.3429(3) 0.2473(3) 1.0328(3) 0.0357(11) Uani 1 1 d . . . . .
C11 C 0.3314(3) 0.1670(3) 0.9865(3) 0.0366(11) Uani 1 1 d . . . . .
H11 H 0.3241 0.1204 1.0020 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3327(3) 0.1681(3) 0.9135(3) 0.0384(11) Uani 1 1 d . . . . .
C13 C 0.3570(4) 0.2994(3) 0.9839(3) 0.0407(12) Uani 1 1 d . . . . .
C14 C 0.3196(3) 0.1065(3) 0.8432(3) 0.0391(11) Uani 1 1 d . . . . .
C15 C 0.3201(3) 0.1246(3) 0.7759(3) 0.0405(12) Uani 1 1 d . . . . .
C16 C 0.3039(4) 0.0669(4) 0.6987(3) 0.0490(13) Uani 1 1 d . . . . .
H16 H 0.2887 0.0082 0.6830 0.059 Uiso 1 1 calc R U . . .
C17 C 0.3151(4) 0.1146(4) 0.6546(3) 0.0493(14) Uani 1 1 d . . . . .
H17 H 0.3085 0.0954 0.6017 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3392(4) 0.2010(4) 0.7040(3) 0.0454(13) Uani 1 1 d . . . . .
C19 C 0.3615(4) 0.2746(3) 0.6836(3) 0.0407(12) Uani 1 1 d . . . . .
C20 C 0.3826(3) 0.3564(4) 0.7338(3) 0.0414(12) Uani 1 1 d . . . . .
C21 C 0.4145(4) 0.4329(4) 0.7205(4) 0.0517(14) Uani 1 1 d . . . . .
H21 H 0.4259 0.4348 0.6750 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4277(4) 0.5034(4) 0.7773(3) 0.0464(13) Uani 1 1 d . . . . .
H22 H 0.4501 0.5582 0.7749 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4055(4) 0.4885(3) 0.8402(3) 0.0412(12) Uani 1 1 d . . . . .
C24 C 0.4096(3) 0.5510(3) 0.9038(3) 0.0404(12) Uani 1 1 d . . . . .
C25 C 0.4441(3) 0.6401(3) 0.9169(3) 0.0431(12) Uani 1 1 d . . . . .
H25 H 0.4703 0.6633 0.8848 0.052 Uiso 1 1 calc R U . . .
C26 C 0.4364(3) 0.6892(3) 0.9793(3) 0.0425(12) Uani 1 1 d . . . . .
H26 H 0.4577 0.7488 0.9934 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3957(3) 0.6467(3) 1.0206(3) 0.0368(11) Uani 1 1 d . . . . .
C28 C 0.3780(3) 0.6795(3) 1.0863(3) 0.0387(12) Uani 1 1 d . . . . .
C29 C 0.3910(3) 0.7695(3) 1.1067(3) 0.0402(12) Uani 1 1 d . . . . .
C30 C 0.3461(4) 0.7919(4) 1.0522(4) 0.0501(14) Uani 1 1 d . . . . .
C31 C 0.3587(5) 0.8756(5) 1.0692(5) 0.0603(18) Uani 1 1 d . . . . .
C32 C 0.4146(6) 0.9366(4) 1.1393(6) 0.072(2) Uani 1 1 d . . . . .
C33 C 0.4598(5) 0.9178(4) 1.1960(5) 0.0656(19) Uani 1 1 d . . . . .
C34 C 0.4474(4) 0.8343(4) 1.1783(4) 0.0484(14) Uani 1 1 d . . . . .
C35 C 0.3382(3) 0.2057(3) 1.1455(3) 0.0379(11) Uani 1 1 d . . . . .
C36 C 0.4075(4) 0.2194(4) 1.2079(3) 0.0448(12) Uani 1 1 d . . . . .
C37 C 0.4028(4) 0.1607(4) 1.2425(3) 0.0484(13) Uani 1 1 d . . . . .
C38 C 0.3240(5) 0.0842(4) 1.2142(4) 0.0537(16) Uani 1 1 d . . . . .
C39 C 0.2542(4) 0.0684(3) 1.1514(4) 0.0472(13) Uani 1 1 d . . . . .
C40 C 0.2615(4) 0.1273(3) 1.1185(3) 0.0431(12) Uani 1 1 d . . . . .
C41 C 0.3052(4) 0.0191(3) 0.8410(3) 0.0398(11) Uani 1 1 d . . . . .
C42 C 0.3724(3) 0.0084(3) 0.8854(3) 0.0415(12) Uani 1 1 d . . . . .
C43 C 0.3636(4) -0.0717(3) 0.8803(3) 0.0448(13) Uani 1 1 d . . . . .
C44 C 0.2860(5) -0.1440(3) 0.8307(4) 0.0523(15) Uani 1 1 d . . . . .
C45 C 0.2181(4) -0.1349(4) 0.7885(3) 0.0522(14) Uani 1 1 d . . . . .
C46 C 0.2278(4) -0.0551(4) 0.7934(3) 0.0491(13) Uani 1 1 d . . . . .
C47 C 0.3613(4) 0.2645(4) 0.6041(3) 0.0435(12) Uani 1 1 d . . . . .
C48 C 0.4240(4) 0.2479(5) 0.5793(4) 0.0562(15) Uani 1 1 d . . . . .
C49 C 0.4248(4) 0.2410(5) 0.5051(4) 0.0640(18) Uani 1 1 d . . . . .
C50 C 0.3611(5) 0.2483(5) 0.4542(4) 0.0663(18) Uani 1 1 d . . . . .
C51 C 0.2992(5) 0.2638(6) 0.4774(4) 0.074(2) Uani 1 1 d . . . . .
C52 C 0.3000(5) 0.2706(5) 0.5505(4) 0.0595(17) Uani 1 1 d . . . . .
C1A C 0.1091(3) 0.5550(3) -0.1594(3) 0.0400(11) Uani 1 1 d . . . . .
C2A C 0.1000(4) 0.6114(4) -0.1972(3) 0.0428(12) Uani 1 1 d . . . . .
H2A H 0.0972 0.6046 -0.2485 0.051 Uiso 1 1 calc R U . . .
C3A C 0.0961(4) 0.6767(4) -0.1465(3) 0.0438(12) Uani 1 1 d . . . . .
H3A H 0.0906 0.7230 -0.1563 0.053 Uiso 1 1 calc R U . . .
C4A C 0.1018(3) 0.6619(3) -0.0769(3) 0.0410(12) Uani 1 1 d . . . . .
C5A C 0.1129(3) 0.7105(3) -0.0009(3) 0.0387(11) Uani 1 1 d . . . . .
C6A C 0.1251(4) 0.7939(3) 0.0337(3) 0.0424(12) Uani 1 1 d . . . . .
H6A H 0.1216 0.8313 0.0082 0.051 Uiso 1 1 calc R U . . .
C7A C 0.1430(4) 0.8106(3) 0.1111(3) 0.0409(12) Uani 1 1 d . . . . .
H7A H 0.1552 0.8625 0.1491 0.049 Uiso 1 1 calc R U . . .
C8A C 0.1402(3) 0.7356(3) 0.1254(3) 0.0385(11) Uani 1 1 d . . . . .
C9A C 0.1532(3) 0.7276(3) 0.1977(3) 0.0376(11) Uani 1 1 d . . . . .
C10A C 0.1429(3) 0.6554(3) 0.2167(3) 0.0367(11) Uani 1 1 d . . . . .
C11A C 0.1530(3) 0.6523(3) 0.2921(3) 0.0372(11) Uani 1 1 d . . . . .
H11A H 0.1686 0.6987 0.3379 0.045 Uiso 1 1 calc R U . . .
C12A C 0.1359(3) 0.5688(3) 0.2872(3) 0.0347(10) Uani 1 1 d . . . . .
C13A C 0.1208(4) 0.5679(3) 0.1661(3) 0.0398(12) Uani 1 1 d . . . . .
C14A C 0.1367(3) 0.5275(3) 0.3400(3) 0.0376(11) Uani 1 1 d . . . . .
C15A C 0.1204(4) 0.4417(3) 0.3177(3) 0.0401(12) Uani 1 1 d . . . . .
C16A C 0.1085(4) 0.3891(4) 0.3648(3) 0.0497(14) Uani 1 1 d . . . . .
H16A H 0.1124 0.4065 0.4170 0.060 Uiso 1 1 calc R U . . .
C17A C 0.0906(4) 0.3105(3) 0.3179(3) 0.0484(14) Uani 1 1 d . . . . .
H17A H 0.0792 0.2623 0.3316 0.058 Uiso 1 1 calc R U . . .
C18A C 0.0920(3) 0.3128(3) 0.2434(3) 0.0374(11) Uani 1 1 d . . . . .
C19A C 0.0794(3) 0.2476(3) 0.1762(3) 0.0371(11) Uani 1 1 d . . . . .
C20A C 0.0861(3) 0.2563(3) 0.1072(3) 0.0400(12) Uani 1 1 d . . . . .
C21A C 0.0802(4) 0.1941(3) 0.0432(3) 0.0434(12) Uani 1 1 d . . . . .
H21A H 0.0669 0.1379 0.0403 0.052 Uiso 1 1 calc R U . . .
C22A C 0.0956(4) 0.2217(4) -0.0162(3) 0.0484(14) Uani 1 1 d . . . . .
H22A H 0.0957 0.1865 -0.0619 0.058 Uiso 1 1 calc R U . . .
C23A C 0.1109(3) 0.3060(3) -0.0020(3) 0.0401(11) Uani 1 1 d . . . . .
C24A C 0.1246(3) 0.3460(3) -0.0553(3) 0.0383(11) Uani 1 1 d . . . . .
C25A C 0.1546(4) 0.3233(4) -0.1143(3) 0.0457(13) Uani 1 1 d . . . . .
H25A H 0.1726 0.2803 -0.1201 0.055 Uiso 1 1 calc R U . . .
C26A C 0.1567(3) 0.3663(3) -0.1636(3) 0.0385(11) Uani 1 1 d . . . . .
H26A H 0.1764 0.3555 -0.2050 0.046 Uiso 1 1 calc R U . . .
C27A C 0.1268(3) 0.4284(3) -0.1470(3) 0.0348(11) Uani 1 1 d . . . . .
C28A C 0.1237(3) 0.4847(3) -0.1853(3) 0.0359(11) Uani 1 1 d . . . . .
C29A C 0.1478(3) 0.4728(4) -0.2563(3) 0.0405(12) Uani 1 1 d . . . . .
C30A C 0.0987(4) 0.3995(4) -0.3247(3) 0.0507(14) Uani 1 1 d . . . . .
C31A C 0.1227(4) 0.3897(5) -0.3888(3) 0.0582(17) Uani 1 1 d . . . . .
C32A C 0.1970(5) 0.4547(6) -0.3855(4) 0.067(2) Uani 1 1 d . . . . .
C33A C 0.2481(4) 0.5274(5) -0.3212(4) 0.0592(16) Uani 1 1 d . . . . .
C34A C 0.2222(4) 0.5361(4) -0.2566(3) 0.0478(13) Uani 1 1 d . . . . .
C35A C 0.1810(3) 0.8090(3) 0.2650(3) 0.0367(11) Uani 1 1 d . . . . .
C36A C 0.2687(4) 0.8664(4) 0.3057(3) 0.0468(13) Uani 1 1 d . . . . .
C37A C 0.2969(4) 0.9432(4) 0.3658(4) 0.0551(15) Uani 1 1 d . . . . .
C38A C 0.2346(4) 0.9626(4) 0.3875(3) 0.0517(14) Uani 1 1 d . . . . .
C39A C 0.1488(4) 0.9072(4) 0.3481(3) 0.0489(13) Uani 1 1 d . . . . .
C40A C 0.1226(4) 0.8321(3) 0.2888(3) 0.0454(13) Uani 1 1 d . . . . .
C41A C 0.1596(4) 0.5789(3) 0.4244(3) 0.0424(12) Uani 1 1 d . . . . .
C42A C 0.2464(5) 0.6242(4) 0.4744(4) 0.0633(17) Uani 1 1 d . . . . .
C43A C 0.2684(7) 0.6704(5) 0.5522(5) 0.095(3) Uani 1 1 d . . . . .
C44A C 0.2079(8) 0.6698(6) 0.5816(4) 0.083(3) Uani 1 1 d . . . . .
C45A C 0.1207(8) 0.6248(6) 0.5358(5) 0.093(3) Uani 1 1 d . . . . .
C46A C 0.0971(5) 0.5801(5) 0.4545(4) 0.0627(17) Uani 1 1 d . . . . .
C47A C 0.0580(3) 0.1614(3) 0.1821(3) 0.0372(11) Uani 1 1 d . . . . .
C48A C 0.1204(3) 0.1474(3) 0.2274(3) 0.0385(11) Uani 1 1 d . . . . .
C49A C 0.1006(4) 0.0700(4) 0.2365(3) 0.0446(13) Uani 1 1 d . . . . .
C50A C 0.0169(4) 0.0040(3) 0.1989(3) 0.0454(13) Uani 1 1 d . . . . .
C51A C -0.0469(4) 0.0149(3) 0.1518(3) 0.0440(12) Uani 1 1 d . . . . .
C52A C -0.0256(4) 0.0926(4) 0.1446(3) 0.0457(13) Uani 1 1 d . . . . .
F1 F 0.2917(2) 0.7331(3) 0.9812(2) 0.0646(10) Uani 1 1 d . . . . .
F2 F 0.3126(3) 0.8925(3) 1.0127(3) 0.0919(15) Uani 1 1 d . . . . .
F3 F 0.4303(4) 1.0186(3) 1.1550(4) 0.113(2) Uani 1 1 d . . . . .
F4 F 0.5155(4) 0.9789(3) 1.2654(3) 0.0993(16) Uani 1 1 d . . . . .
F5 F 0.4926(2) 0.8185(2) 1.2342(2) 0.0606(9) Uani 1 1 d . . . . .
F6 F 0.4839(2) 0.2911(2) 1.2351(2) 0.0591(9) Uani 1 1 d . . . . .
F7 F 0.4708(3) 0.1761(3) 1.3021(2) 0.0728(11) Uani 1 1 d . . . . .
F8 F 0.3184(3) 0.0282(3) 1.2484(3) 0.0751(11) Uani 1 1 d . . . . .
F9 F 0.1792(3) -0.0042(2) 1.1245(3) 0.0683(10) Uani 1 1 d . . . . .
F10 F 0.1908(2) 0.1088(2) 1.0570(2) 0.0557(8) Uani 1 1 d . . . . .
F11 F 0.4491(2) 0.0772(2) 0.9338(2) 0.0508(8) Uani 1 1 d . . . . .
F12 F 0.4299(3) -0.0796(2) 0.9222(2) 0.0671(10) Uani 1 1 d . . . . .
F13 F 0.2774(3) -0.2216(2) 0.8255(2) 0.0717(11) Uani 1 1 d . . . . .
F14 F 0.1400(3) -0.2049(2) 0.7419(2) 0.0752(11) Uani 1 1 d . . . . .
F15 F 0.1591(2) -0.0495(2) 0.7507(2) 0.0621(9) Uani 1 1 d . . . . .
F16 F 0.4855(3) 0.2388(3) 0.6271(2) 0.0837(14) Uani 1 1 d . . . . .
F17 F 0.4861(3) 0.2246(4) 0.4841(2) 0.0929(15) Uani 1 1 d . . . . .
F18 F 0.3620(3) 0.2408(4) 0.3819(2) 0.0959(16) Uani 1 1 d . . . . .
F19 F 0.2380(4) 0.2727(5) 0.4271(3) 0.136(3) Uani 1 1 d . . . . .
F20 F 0.2360(3) 0.2851(4) 0.5695(2) 0.0865(14) Uani 1 1 d . . . . .
F1A F 0.0246(2) 0.3369(2) -0.3288(2) 0.0662(10) Uani 1 1 d . . . . .
F2A F 0.0724(3) 0.3176(3) -0.4534(2) 0.0914(15) Uani 1 1 d . . . . .
F3A F 0.2211(3) 0.4448(4) -0.4490(2) 0.0959(15) Uani 1 1 d . . . . .
F4A F 0.3199(3) 0.5895(3) -0.3190(3) 0.0796(12) Uani 1 1 d . . . . .
F5A F 0.2746(2) 0.6087(2) -0.1929(2) 0.0557(8) Uani 1 1 d . . . . .
F6A F 0.3306(2) 0.8507(2) 0.2853(3) 0.0774(13) Uani 1 1 d . . . . .
F7A F 0.3832(3) 0.9989(3) 0.4022(3) 0.0871(14) Uani 1 1 d . . . . .
F8A F 0.2616(3) 1.0376(2) 0.4457(2) 0.0737(11) Uani 1 1 d . . . . .
F9A F 0.0880(3) 0.9275(3) 0.3679(3) 0.0798(12) Uani 1 1 d . . . . .
F10A F 0.0355(2) 0.7796(2) 0.2492(2) 0.0701(11) Uani 1 1 d . . . . .
F11A F 0.3105(3) 0.6263(4) 0.4471(3) 0.1018(17) Uani 1 1 d . . . . .
F12A F 0.3544(4) 0.7143(4) 0.5996(3) 0.137(2) Uani 1 1 d . . . . .
F13A F 0.2292(6) 0.7136(4) 0.6570(3) 0.146(3) Uani 1 1 d . . . . .
F14A F 0.0554(5) 0.6217(6) 0.5598(4) 0.157(3) Uani 1 1 d . . . . .
F15A F 0.0118(3) 0.5353(4) 0.4094(3) 0.1052(17) Uani 1 1 d . . . . .
F16A F 0.2030(2) 0.2103(2) 0.2643(2) 0.0521(8) Uani 1 1 d . . . . .
F17A F 0.1640(2) 0.0601(2) 0.2827(2) 0.0618(9) Uani 1 1 d . . . . .
F18A F -0.0022(3) -0.0718(2) 0.2067(2) 0.0635(10) Uani 1 1 d . . . . .
F19A F -0.1294(2) -0.0501(2) 0.1157(2) 0.0684(10) Uani 1 1 d . . . . .
F20A F -0.0916(2) 0.1014(2) 0.1003(2) 0.0644(10) Uani 1 1 d . . . . .
H3C H 0.367(4) 0.273(4) 0.888(3) 0.039(16) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Pd1 N1 176.67(17) . . ?
O1 Pd1 N2 95.21(16) . . ?
N1 Pd1 N2 82.40(17) . . ?
O1 Pd1 S1 94.18(12) . . ?
N1 Pd1 S1 88.59(13) . . ?
N2 Pd1 S1 166.32(12) . . ?
O1A Pd1A N1A 174.6(2) . . ?
O1A Pd1A N2A 93.08(17) . . ?
N1A Pd1A N2A 83.88(17) . . ?
O1A Pd1A S1A 94.39(12) . . ?
N1A Pd1A S1A 88.09(13) . . ?
N2A Pd1A S1A 169.57(12) . . ?
C27 S1 C24 93.5(3) . . ?
C27 S1 Pd1 110.73(18) . . ?
C24 S1 Pd1 134.62(18) . . ?
C23 S2 C20 93.1(3) . . ?
C27A S1A C24A 93.6(2) . . ?
C27A S1A Pd1A 109.99(17) . . ?
C24A S1A Pd1A 136.80(18) . . ?
C23A S2A C20A 93.0(3) . . ?
C13 O1 Pd1 135.7(4) . . ?
C13A O1A Pd1A 140.6(4) . . ?
C4 N1 C1 108.4(4) . . ?
C4 N1 Pd1 113.6(3) . . ?
C1 N1 Pd1 137.8(4) . . ?
C5 N2 C8 107.0(4) . . ?
C5 N2 Pd1 111.7(3) . . ?
C8 N2 Pd1 141.2(3) . . ?
C13 N3 C12 112.0(5) . . ?
C13 N3 H3C 116(4) . . ?
C12 N3 H3C 129(4) . . ?
C18 N4 C15 106.7(4) . . ?
C4A N1A C1A 108.0(4) . . ?
C4A N1A Pd1A 112.9(3) . . ?
C1A N1A Pd1A 139.1(4) . . ?
C5A N2A C8A 108.3(4) . . ?
C5A N2A Pd1A 109.8(3) . . ?
C8A N2A Pd1A 141.2(3) . . ?
C13A N3A C12A 112.5(4) . . ?
C13A N3A H3D 123.7 . . ?
C12A N3A H3D 123.7 . . ?
C15A N4A C18A 107.0(4) . . ?
N1 C1 C28 124.6(5) . . ?
N1 C1 C2 106.8(5) . . ?
C28 C1 C2 128.4(5) . . ?
C3 C2 C1 108.5(5) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
C2 C3 C4 106.5(5) . . ?
C2 C3 H3 126.7 . . ?
C4 C3 H3 126.7 . . ?
N1 C4 C3 109.6(5) . . ?
N1 C4 C5 116.6(5) . . ?
C3 C4 C5 133.8(5) . . ?
N2 C5 C6 110.5(5) . . ?
N2 C5 C4 115.6(5) . . ?
C6 C5 C4 133.9(5) . . ?
C7 C6 C5 107.2(5) . . ?
C7 C6 H6 126.4 . . ?
C5 C6 H6 126.4 . . ?
C6 C7 C8 108.6(5) . . ?
C6 C7 H7 125.7 . . ?
C8 C7 H7 125.7 . . ?
N2 C8 C9 127.7(5) . . ?
N2 C8 C7 106.6(4) . . ?
C9 C8 C7 125.6(5) . . ?
C8 C9 C10 131.8(5) . . ?
C8 C9 C35 113.8(4) . . ?
C10 C9 C35 114.4(4) . . ?
C11 C10 C9 126.8(5) . . ?
C11 C10 C13 104.5(4) . . ?
C9 C10 C13 128.7(4) . . ?
C12 C11 C10 108.8(4) . . ?
C12 C11 H11 125.6 . . ?
C10 C11 H11 125.6 . . ?
N3 C12 C11 107.2(4) . . ?
N3 C12 C14 118.3(5) . . ?
C11 C12 C14 134.5(5) . . ?
O1 C13 N3 117.5(5) . . ?
O1 C13 C10 134.9(5) . . ?
N3 C13 C10 107.3(4) . . ?
C15 C14 C12 122.2(5) . . ?
C15 C14 C41 119.1(4) . . ?
C12 C14 C41 118.6(5) . . ?
N4 C15 C14 122.5(5) . . ?
N4 C15 C16 109.0(5) . . ?
C14 C15 C16 128.4(5) . . ?
C17 C16 C15 106.3(5) . . ?
C17 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
C16 C17 C18 106.9(5) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
N4 C18 C19 122.0(5) . . ?
N4 C18 C17 111.1(5) . . ?
C19 C18 C17 127.0(5) . . ?
C20 C19 C18 124.3(5) . . ?
C20 C19 C47 117.2(5) . . ?
C18 C19 C47 118.6(5) . . ?
C19 C20 C21 126.8(5) . . ?
C19 C20 S2 125.3(4) . . ?
C21 C20 S2 107.9(4) . . ?
C22 C21 C20 115.5(5) . . ?
C22 C21 H21 122.2 . . ?
C20 C21 H21 122.2 . . ?
C21 C22 C23 114.6(5) . . ?
C21 C22 H22 122.7 . . ?
C23 C22 H22 122.7 . . ?
C24 C23 C22 124.7(5) . . ?
C24 C23 S2 126.4(4) . . ?
C22 C23 S2 108.9(4) . . ?
C23 C24 C25 124.5(5) . . ?
C23 C24 S1 128.2(4) . . ?
C25 C24 S1 106.5(4) . . ?
C26 C25 C24 115.2(5) . . ?
C26 C25 H25 122.4 . . ?
C24 C25 H25 122.4 . . ?
C25 C26 C27 116.3(5) . . ?
C25 C26 H26 121.8 . . ?
C27 C26 H26 121.8 . . ?
C26 C27 C28 129.2(5) . . ?
C26 C27 S1 108.1(4) . . ?
C28 C27 S1 122.6(4) . . ?
C27 C28 C1 125.7(4) . . ?
C27 C28 C29 115.8(5) . . ?
C1 C28 C29 118.3(5) . . ?
C34 C29 C30 116.5(5) . . ?
C34 C29 C28 123.0(5) . . ?
C30 C29 C28 120.5(5) . . ?
F1 C30 C31 118.5(6) . . ?
F1 C30 C29 119.9(5) . . ?
C31 C30 C29 121.5(6) . . ?
C32 C31 F2 122.1(6) . . ?
C32 C31 C30 119.9(6) . . ?
F2 C31 C30 118.0(7) . . ?
C31 C32 F3 120.3(8) . . ?
C31 C32 C33 121.2(6) . . ?
F3 C32 C33 118.5(8) . . ?
F4 C33 C32 120.8(6) . . ?
F4 C33 C34 120.7(7) . . ?
C32 C33 C34 118.5(7) . . ?
F5 C34 C29 120.6(5) . . ?
F5 C34 C33 117.0(6) . . ?
C29 C34 C33 122.4(6) . . ?
C36 C35 C40 115.9(5) . . ?
C36 C35 C9 122.2(5) . . ?
C40 C35 C9 122.0(5) . . ?
F6 C36 C37 117.6(5) . . ?
F6 C36 C35 119.5(5) . . ?
C37 C36 C35 122.8(5) . . ?
F7 C37 C36 121.0(6) . . ?
F7 C37 C38 120.1(5) . . ?
C36 C37 C38 118.9(5) . . ?
F8 C38 C39 121.3(6) . . ?
F8 C38 C37 119.2(6) . . ?
C39 C38 C37 119.5(5) . . ?
F9 C39 C40 120.4(6) . . ?
F9 C39 C38 119.7(5) . . ?
C40 C39 C38 119.9(5) . . ?
C39 C40 F10 117.6(5) . . ?
C39 C40 C35 123.0(5) . . ?
F10 C40 C35 119.4(5) . . ?
C46 C41 C42 116.3(5) . . ?
C46 C41 C14 123.0(5) . . ?
C42 C41 C14 120.6(5) . . ?
F11 C42 C43 118.0(5) . . ?
F11 C42 C41 119.9(5) . . ?
C43 C42 C41 122.0(5) . . ?
F12 C43 C44 119.8(5) . . ?
F12 C43 C42 120.5(5) . . ?
C44 C43 C42 119.7(5) . . ?
F13 C44 C45 120.9(6) . . ?
F13 C44 C43 119.8(6) . . ?
C45 C44 C43 119.3(5) . . ?
F14 C45 C44 120.3(5) . . ?
F14 C45 C46 119.1(6) . . ?
C44 C45 C46 120.5(5) . . ?
F15 C46 C45 118.4(5) . . ?
F15 C46 C41 119.6(5) . . ?
C45 C46 C41 122.1(6) . . ?
C52 C47 C48 116.0(5) . . ?
C52 C47 C19 122.0(5) . . ?
C48 C47 C19 122.1(5) . . ?
F16 C48 C49 117.9(6) . . ?
F16 C48 C47 120.4(5) . . ?
C49 C48 C47 121.6(6) . . ?
F17 C49 C50 121.6(6) . . ?
F17 C49 C48 119.3(6) . . ?
C50 C49 C48 119.2(6) . . ?
F18 C50 C51 121.5(6) . . ?
F18 C50 C49 118.7(6) . . ?
C51 C50 C49 119.8(6) . . ?
F19 C51 C52 121.0(7) . . ?
F19 C51 C50 119.1(6) . . ?
C52 C51 C50 119.9(6) . . ?
F20 C52 C51 116.9(6) . . ?
F20 C52 C47 119.6(5) . . ?
C51 C52 C47 123.5(6) . . ?
N1A C1A C28A 123.6(5) . . ?
N1A C1A C2A 107.1(5) . . ?
C28A C1A C2A 129.1(5) . . ?
C3A C2A C1A 108.6(5) . . ?
C3A C2A H2A 125.7 . . ?
C1A C2A H2A 125.7 . . ?
C2A C3A C4A 107.3(5) . . ?
C2A C3A H3A 126.4 . . ?
C4A C3A H3A 126.4 . . ?
N1A C4A C3A 109.0(5) . . ?
N1A C4A C5A 115.9(5) . . ?
C3A C4A C5A 134.6(5) . . ?
N2A C5A C6A 110.1(5) . . ?
N2A C5A C4A 117.1(4) . . ?
C6A C5A C4A 132.7(5) . . ?
C7A C6A C5A 106.9(5) . . ?
C7A C6A H6A 126.5 . . ?
C5A C6A H6A 126.5 . . ?
C6A C7A C8A 108.6(5) . . ?
C6A C7A H7A 125.7 . . ?
C8A C7A H7A 125.7 . . ?
N2A C8A C9A 128.5(5) . . ?
N2A C8A C7A 106.1(4) . . ?
C9A C8A C7A 125.3(5) . . ?
C8A C9A C10A 130.0(5) . . ?
C8A C9A C35A 114.3(4) . . ?
C10A C9A C35A 115.6(4) . . ?
C9A C10A C11A 126.0(5) . . ?
C9A C10A C13A 129.5(5) . . ?
C11A C10A C13A 104.5(4) . . ?
C12A C11A C10A 109.0(4) . . ?
C12A C11A H11A 125.5 . . ?
C10A C11A H11A 125.5 . . ?
N3A C12A C14A 118.1(4) . . ?
N3A C12A C11A 106.3(4) . . ?
C14A C12A C11A 135.6(5) . . ?
O1A C13A N3A 117.8(5) . . ?
O1A C13A C10A 134.7(5) . . ?
N3A C13A C10A 107.4(4) . . ?
C12A C14A C15A 122.4(4) . . ?
C12A C14A C41A 118.3(4) . . ?
C15A C14A C41A 119.2(5) . . ?
N4A C15A C14A 123.1(5) . . ?
N4A C15A C16A 109.8(4) . . ?
C14A C15A C16A 127.1(5) . . ?
C17A C16A C15A 105.7(5) . . ?
C17A C16A H16A 127.1 . . ?
C15A C16A H16A 127.1 . . ?
C16A C17A C18A 108.5(5) . . ?
C16A C17A H17A 125.7 . . ?
C18A C17A H17A 125.7 . . ?
N4A C18A C19A 121.2(5) . . ?
N4A C18A C17A 108.9(4) . . ?
C19A C18A C17A 129.8(5) . . ?
C20A C19A C18A 126.2(4) . . ?
C20A C19A C47A 118.3(4) . . ?
C18A C19A C47A 115.4(4) . . ?
C21A C20A C19A 126.3(5) . . ?
C21A C20A S2A 108.9(4) . . ?
C19A C20A S2A 124.7(4) . . ?
C20A C21A C22A 114.5(5) . . ?
C20A C21A H21A 122.8 . . ?
C22A C21A H21A 122.8 . . ?
C21A C22A C23A 114.0(5) . . ?
C21A C22A H22A 123.0 . . ?
C23A C22A H22A 123.0 . . ?
C22A C23A C24A 123.7(5) . . ?
C22A C23A S2A 109.5(4) . . ?
C24A C23A S2A 126.8(4) . . ?
C25A C24A C23A 126.3(5) . . ?
C25A C24A S1A 106.8(4) . . ?
C23A C24A S1A 126.2(4) . . ?
C26A C25A C24A 116.9(5) . . ?
C26A C25A H25A 121.5 . . ?
C24A C25A H25A 121.5 . . ?
C25A C26A C27A 114.2(5) . . ?
C25A C26A H26A 122.9 . . ?
C27A C26A H26A 122.9 . . ?
C28A C27A C26A 127.8(5) . . ?
C28A C27A S1A 124.0(4) . . ?
C26A C27A S1A 108.2(4) . . ?
C1A C28A C27A 126.3(5) . . ?
C1A C28A C29A 117.0(5) . . ?
C27A C28A C29A 116.4(4) . . ?
C34A C29A C30A 116.0(5) . . ?
C34A C29A C28A 120.6(5) . . ?
C30A C29A C28A 123.4(5) . . ?
F1A C30A C31A 118.8(5) . . ?
F1A C30A C29A 118.8(5) . . ?
C31A C30A C29A 122.3(6) . . ?
F2A C31A C32A 121.5(6) . . ?
F2A C31A C30A 119.7(6) . . ?
C32A C31A C30A 118.8(6) . . ?
C33A C32A C31A 122.3(6) . . ?
C33A C32A F3A 118.9(7) . . ?
C31A C32A F3A 118.9(7) . . ?
F4A C33A C32A 121.5(6) . . ?
F4A C33A C34A 120.6(6) . . ?
C32A C33A C34A 117.9(6) . . ?
F5A C34A C29A 120.5(5) . . ?
F5A C34A C33A 116.9(5) . . ?
C29A C34A C33A 122.6(6) . . ?
C40A C35A C36A 115.9(5) . . ?
C40A C35A C9A 123.6(5) . . ?
C36A C35A C9A 120.5(5) . . ?
F6A C36A C35A 120.3(5) . . ?
F6A C36A C37A 117.3(5) . . ?
C35A C36A C37A 122.4(5) . . ?
F7A C37A C36A 120.4(6) . . ?
F7A C37A C38A 120.6(5) . . ?
C36A C37A C38A 118.9(5) . . ?
C39A C38A F8A 121.4(6) . . ?
C39A C38A C37A 119.2(5) . . ?
F8A C38A C37A 119.3(6) . . ?
C38A C39A F9A 119.1(5) . . ?
C38A C39A C40A 120.6(5) . . ?
F9A C39A C40A 120.3(5) . . ?
F10A C40A C39A 118.5(5) . . ?
F10A C40A C35A 118.6(5) . . ?
C39A C40A C35A 122.8(5) . . ?
C46A C41A C42A 118.0(6) . . ?
C46A C41A C14A 122.5(5) . . ?
C42A C41A C14A 119.5(5) . . ?
F11A C42A C41A 120.2(6) . . ?
F11A C42A C43A 119.5(8) . . ?
C41A C42A C43A 120.2(8) . . ?
C44A C43A F12A 119.7(8) . . ?
C44A C43A C42A 121.7(8) . . ?
F12A C43A C42A 118.6(10) . . ?
C43A C44A F13A 121.6(10) . . ?
C43A C44A C45A 121.1(7) . . ?
F13A C44A C45A 117.3(10) . . ?
F14A C45A C44A 125.4(9) . . ?
F14A C45A C46A 116.7(10) . . ?
C44A C45A C46A 117.9(8) . . ?
F15A C46A C41A 120.7(6) . . ?
F15A C46A C45A 118.2(7) . . ?
C41A C46A C45A 121.0(7) . . ?
C48A C47A C52A 115.9(5) . . ?
C48A C47A C19A 121.7(5) . . ?
C52A C47A C19A 122.3(5) . . ?
F16A C48A C47A 119.5(4) . . ?
F16A C48A C49A 118.2(4) . . ?
C47A C48A C49A 122.3(5) . . ?
F17A C49A C50A 120.3(5) . . ?
F17A C49A C48A 119.9(5) . . ?
C50A C49A C48A 119.7(5) . . ?
F18A C50A C49A 119.9(5) . . ?
F18A C50A C51A 120.4(5) . . ?
C49A C50A C51A 119.7(5) . . ?
F19A C51A C52A 121.4(5) . . ?
F19A C51A C50A 119.4(5) . . ?
C52A C51A C50A 119.2(5) . . ?
F20A C52A C51A 117.0(5) . . ?
F20A C52A C47A 119.8(5) . . ?
C51A C52A C47A 123.1(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 1.945(4) . ?
Pd1 N1 1.951(4) . ?
Pd1 N2 2.012(4) . ?
Pd1 S1 2.3200(13) . ?
Pd1A O1A 1.907(4) . ?
Pd1A N1A 1.916(4) . ?
Pd1A N2A 2.024(4) . ?
Pd1A S1A 2.3305(13) . ?
S1 C27 1.769(5) . ?
S1 C24 1.769(6) . ?
S2 C23 1.736(5) . ?
S2 C20 1.757(5) . ?
S1A C27A 1.744(5) . ?
S1A C24A 1.778(5) . ?
S2A C23A 1.736(5) . ?
S2A C20A 1.751(5) . ?
O1 C13 1.273(6) . ?
O1A C13A 1.266(6) . ?
N1 C4 1.351(7) . ?
N1 C1 1.377(6) . ?
N2 C5 1.361(6) . ?
N2 C8 1.393(6) . ?
N3 C13 1.319(7) . ?
N3 C12 1.376(7) . ?
N3 H3C 0.81(6) . ?
N4 C18 1.332(7) . ?
N4 C15 1.379(7) . ?
N1A C4A 1.378(7) . ?
N1A C1A 1.381(7) . ?
N2A C5A 1.357(7) . ?
N2A C8A 1.387(7) . ?
N3A C13A 1.319(7) . ?
N3A C12A 1.387(6) . ?
N3A H3D 0.8700 . ?
N4A C15A 1.360(7) . ?
N4A C18A 1.373(6) . ?
C1 C28 1.411(8) . ?
C1 C2 1.426(8) . ?
C2 C3 1.359(8) . ?
C2 H2 0.9400 . ?
C3 C4 1.410(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.416(7) . ?
C5 C6 1.389(8) . ?
C6 C7 1.347(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.429(7) . ?
C7 H7 0.9400 . ?
C8 C9 1.399(7) . ?
C9 C10 1.411(7) . ?
C9 C35 1.509(7) . ?
C10 C11 1.407(7) . ?
C10 C13 1.484(7) . ?
C11 C12 1.399(7) . ?
C11 H11 0.9400 . ?
C12 C14 1.411(7) . ?
C14 C15 1.402(8) . ?
C14 C41 1.497(7) . ?
C15 C16 1.460(7) . ?
C16 C17 1.345(8) . ?
C16 H16 0.9400 . ?
C17 C18 1.443(8) . ?
C17 H17 0.9400 . ?
C18 C19 1.424(8) . ?
C19 C20 1.398(8) . ?
C19 C47 1.475(7) . ?
C20 C21 1.401(8) . ?
C21 C22 1.347(8) . ?
C21 H21 0.9400 . ?
C22 C23 1.403(8) . ?
C22 H22 0.9400 . ?
C23 C24 1.398(7) . ?
C24 C25 1.425(7) . ?
C25 C26 1.361(8) . ?
C25 H25 0.9400 . ?
C26 C27 1.372(8) . ?
C26 H26 0.9400 . ?
C27 C28 1.401(8) . ?
C28 C29 1.490(6) . ?
C29 C34 1.377(8) . ?
C29 C30 1.391(8) . ?
C30 F1 1.331(7) . ?
C30 C31 1.387(9) . ?
C31 C32 1.335(11) . ?
C31 F2 1.361(8) . ?
C32 F3 1.344(7) . ?
C32 C33 1.378(12) . ?
C33 F4 1.327(9) . ?
C33 C34 1.384(8) . ?
C34 F5 1.332(7) . ?
C35 C36 1.380(8) . ?
C35 C40 1.403(8) . ?
C36 F6 1.337(7) . ?
C36 C37 1.373(8) . ?
C37 F7 1.322(7) . ?
C37 C38 1.402(9) . ?
C38 F8 1.326(6) . ?
C38 C39 1.373(9) . ?
C39 F9 1.332(6) . ?
C39 C40 1.352(8) . ?
C40 F10 1.354(6) . ?
C41 C46 1.382(8) . ?
C41 C42 1.392(8) . ?
C42 F11 1.339(6) . ?
C42 C43 1.377(7) . ?
C43 F12 1.330(7) . ?
C43 C44 1.376(8) . ?
C44 F13 1.334(6) . ?
C44 C45 1.365(9) . ?
C45 F14 1.353(7) . ?
C45 C46 1.369(8) . ?
C46 F15 1.344(7) . ?
C47 C52 1.359(8) . ?
C47 C48 1.400(8) . ?
C48 F16 1.333(7) . ?
C48 C49 1.390(9) . ?
C49 F17 1.344(7) . ?
C49 C50 1.371(10) . ?
C50 F18 1.350(7) . ?
C50 C51 1.365(10) . ?
C51 F19 1.352(8) . ?
C51 C52 1.361(9) . ?
C52 F20 1.357(7) . ?
C1A C28A 1.387(7) . ?
C1A C2A 1.426(7) . ?
C2A C3A 1.360(8) . ?
C2A H2A 0.9400 . ?
C3A C4A 1.405(8) . ?
C3A H3A 0.9400 . ?
C4A C5A 1.412(7) . ?
C5A C6A 1.398(7) . ?
C6A C7A 1.358(8) . ?
C6A H6A 0.9400 . ?
C7A C8A 1.440(7) . ?
C7A H7A 0.9400 . ?
C8A C9A 1.394(7) . ?
C9A C10A 1.405(7) . ?
C9A C35A 1.504(7) . ?
C10A C11A 1.421(7) . ?
C10A C13A 1.477(7) . ?
C11A C12A 1.402(7) . ?
C11A H11A 0.9400 . ?
C12A C14A 1.398(7) . ?
C14A C15A 1.398(7) . ?
C14A C41A 1.504(7) . ?
C15A C16A 1.458(7) . ?
C16A C17A 1.346(8) . ?
C16A H16A 0.9400 . ?
C17A C18A 1.434(8) . ?
C17A H17A 0.9400 . ?
C18A C19A 1.409(7) . ?
C19A C20A 1.389(8) . ?
C19A C47A 1.506(6) . ?
C20A C21A 1.385(7) . ?
C21A C22A 1.390(8) . ?
C21A H21A 0.9400 . ?
C22A C23A 1.389(7) . ?
C22A H22A 0.9400 . ?
C23A C24A 1.405(7) . ?
C24A C25A 1.386(8) . ?
C25A C26A 1.360(8) . ?
C25A H25A 0.9400 . ?
C26A C27A 1.412(7) . ?
C26A H26A 0.9400 . ?
C27A C28A 1.405(7) . ?
C28A C29A 1.499(7) . ?
C29A C34A 1.383(8) . ?
C29A C30A 1.391(8) . ?
C30A F1A 1.340(7) . ?
C30A C31A 1.374(9) . ?
C31A F2A 1.343(7) . ?
C31A C32A 1.368(10) . ?
C32A C33A 1.346(10) . ?
C32A F3A 1.365(7) . ?
C33A F4A 1.324(8) . ?
C33A C34A 1.402(9) . ?
C34A F5A 1.343(7) . ?
C35A C40A 1.373(8) . ?
C35A C36A 1.375(7) . ?
C36A F6A 1.341(7) . ?
C36A C37A 1.378(8) . ?
C37A F7A 1.344(7) . ?
C37A C38A 1.390(9) . ?
C38A C39A 1.342(9) . ?
C38A F8A 1.345(6) . ?
C39A F9A 1.357(7) . ?
C39A C40A 1.358(8) . ?
C40A F10A 1.350(6) . ?
C41A C46A 1.361(9) . ?
C41A C42A 1.375(9) . ?
C42A F11A 1.344(9) . ?
C42A C43A 1.377(11) . ?
C43A C44A 1.314(13) . ?
C43A F12A 1.352(11) . ?
C44A F13A 1.332(8) . ?
C44A C45A 1.360(14) . ?
C45A F14A 1.323(11) . ?
C45A C46A 1.424(11) . ?
C46A F15A 1.333(8) . ?
C47A C48A 1.375(7) . ?
C47A C52A 1.380(8) . ?
C48A F16A 1.332(6) . ?
C48A C49A 1.382(7) . ?
C49A F17A 1.349(6) . ?
C49A C50A 1.363(8) . ?
C50A F18A 1.344(6) . ?
C50A C51A 1.375(8) . ?
C51A F19A 1.343(6) . ?
C51A C52A 1.368(8) . ?
C52A F20A 1.355(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3C N4 0.81(6) 2.02(6) 2.539(7) 121(5) .
N3 H3C S2 0.81(6) 2.52(6) 3.246(5) 149(5) .
C21A H21A F10 0.94 2.40 2.916(6) 114.1 1_554
C16A H16A F3A 0.94 2.54 3.296(7) 137.9 1_556
C7A H7A F9 0.94 2.48 3.104(6) 124.1 1_564
C22 H22 F6 0.94 2.62 3.555(7) 177.5 2_667
C7 H7 F16A 0.94 2.45 3.125(6) 129.1 1_556
C2 H2 F6A 0.94 2.42 3.351(6) 170.3 1_556
N3A H3D N4A 0.87 1.91 2.549(6) 129.2 .
N3A H3D S2A 0.87 2.57 3.297(4) 141.6 .
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
C4 N1 C1 C28 174.6(5) . . . . ?
Pd1 N1 C1 C28 -10.9(9) . . . . ?
C4 N1 C1 C2 -1.5(6) . . . . ?
Pd1 N1 C1 C2 172.9(4) . . . . ?
N1 C1 C2 C3 1.2(6) . . . . ?
C28 C1 C2 C3 -174.7(5) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C1 N1 C4 C3 1.3(6) . . . . ?
Pd1 N1 C4 C3 -174.6(4) . . . . ?
C1 N1 C4 C5 179.8(5) . . . . ?
Pd1 N1 C4 C5 3.9(6) . . . . ?
C2 C3 C4 N1 -0.6(7) . . . . ?
C2 C3 C4 C5 -178.7(6) . . . . ?
C8 N2 C5 C6 0.9(6) . . . . ?
Pd1 N2 C5 C6 -176.7(4) . . . . ?
C8 N2 C5 C4 180.0(5) . . . . ?
Pd1 N2 C5 C4 2.4(6) . . . . ?
N1 C4 C5 N2 -4.2(7) . . . . ?
C3 C4 C5 N2 173.9(6) . . . . ?
N1 C4 C5 C6 174.5(6) . . . . ?
C3 C4 C5 C6 -7.4(11) . . . . ?
N2 C5 C6 C7 0.0(7) . . . . ?
C4 C5 C6 C7 -178.8(6) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C5 N2 C8 C9 174.8(5) . . . . ?
Pd1 N2 C8 C9 -8.8(9) . . . . ?
C5 N2 C8 C7 -1.4(6) . . . . ?
Pd1 N2 C8 C7 175.0(4) . . . . ?
C6 C7 C8 N2 1.5(6) . . . . ?
C6 C7 C8 C9 -174.8(5) . . . . ?
N2 C8 C9 C10 -2.7(9) . . . . ?
C7 C8 C9 C10 172.8(5) . . . . ?
N2 C8 C9 C35 -179.4(5) . . . . ?
C7 C8 C9 C35 -3.8(7) . . . . ?
C8 C9 C10 C11 -171.5(5) . . . . ?
C35 C9 C10 C11 5.1(7) . . . . ?
C8 C9 C10 C13 10.7(9) . . . . ?
C35 C9 C10 C13 -172.6(5) . . . . ?
C9 C10 C11 C12 178.4(5) . . . . ?
C13 C10 C11 C12 -3.5(6) . . . . ?
C13 N3 C12 C11 -0.3(7) . . . . ?
C13 N3 C12 C14 178.2(5) . . . . ?
C10 C11 C12 N3 2.5(6) . . . . ?
C10 C11 C12 C14 -175.6(6) . . . . ?
Pd1 O1 C13 N3 155.5(4) . . . . ?
Pd1 O1 C13 C10 -30.5(10) . . . . ?
C12 N3 C13 O1 173.8(5) . . . . ?
C12 N3 C13 C10 -1.8(6) . . . . ?
C11 C10 C13 O1 -171.2(6) . . . . ?
C9 C10 C13 O1 6.9(10) . . . . ?
C11 C10 C13 N3 3.3(6) . . . . ?
C9 C10 C13 N3 -178.6(5) . . . . ?
N3 C12 C14 C15 -1.6(8) . . . . ?
C11 C12 C14 C15 176.4(6) . . . . ?
N3 C12 C14 C41 178.0(5) . . . . ?
C11 C12 C14 C41 -3.9(9) . . . . ?
C18 N4 C15 C14 176.7(5) . . . . ?
C18 N4 C15 C16 -1.3(6) . . . . ?
C12 C14 C15 N4 5.3(8) . . . . ?
C41 C14 C15 N4 -174.4(5) . . . . ?
C12 C14 C15 C16 -177.1(5) . . . . ?
C41 C14 C15 C16 3.2(9) . . . . ?
N4 C15 C16 C17 0.2(7) . . . . ?
C14 C15 C16 C17 -177.6(6) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C15 N4 C18 C19 -176.9(5) . . . . ?
C15 N4 C18 C17 1.9(6) . . . . ?
C16 C17 C18 N4 -1.7(7) . . . . ?
C16 C17 C18 C19 176.9(6) . . . . ?
N4 C18 C19 C20 -2.9(9) . . . . ?
C17 C18 C19 C20 178.6(6) . . . . ?
N4 C18 C19 C47 178.2(5) . . . . ?
C17 C18 C19 C47 -0.3(9) . . . . ?
C18 C19 C20 C21 172.2(6) . . . . ?
C47 C19 C20 C21 -8.8(8) . . . . ?
C18 C19 C20 S2 -9.0(8) . . . . ?
C47 C19 C20 S2 169.9(4) . . . . ?
C23 S2 C20 C19 -177.3(5) . . . . ?
C23 S2 C20 C21 1.6(4) . . . . ?
C19 C20 C21 C22 178.4(6) . . . . ?
S2 C20 C21 C22 -0.5(7) . . . . ?
C20 C21 C22 C23 -1.3(8) . . . . ?
C21 C22 C23 C24 -176.8(5) . . . . ?
C21 C22 C23 S2 2.4(7) . . . . ?
C20 S2 C23 C24 176.9(5) . . . . ?
C20 S2 C23 C22 -2.3(4) . . . . ?
C22 C23 C24 C25 -5.6(9) . . . . ?
S2 C23 C24 C25 175.3(4) . . . . ?
C22 C23 C24 S1 162.7(5) . . . . ?
S2 C23 C24 S1 -16.3(8) . . . . ?
C27 S1 C24 C23 -176.1(5) . . . . ?
Pd1 S1 C24 C23 60.0(6) . . . . ?
C27 S1 C24 C25 -6.0(4) . . . . ?
Pd1 S1 C24 C25 -130.0(3) . . . . ?
C23 C24 C25 C26 175.6(5) . . . . ?
S1 C24 C25 C26 5.1(6) . . . . ?
C24 C25 C26 C27 -0.9(7) . . . . ?
C25 C26 C27 C28 -179.6(5) . . . . ?
C25 C26 C27 S1 -3.9(6) . . . . ?
C24 S1 C27 C26 5.7(4) . . . . ?
Pd1 S1 C27 C26 146.6(3) . . . . ?
C24 S1 C27 C28 -178.2(4) . . . . ?
Pd1 S1 C27 C28 -37.4(5) . . . . ?
C26 C27 C28 C1 -162.9(5) . . . . ?
S1 C27 C28 C1 22.0(7) . . . . ?
C26 C27 C28 C29 11.5(8) . . . . ?
S1 C27 C28 C29 -163.7(4) . . . . ?
N1 C1 C28 C27 5.7(8) . . . . ?
C2 C1 C28 C27 -179.0(5) . . . . ?
N1 C1 C28 C29 -168.5(5) . . . . ?
C2 C1 C28 C29 6.8(8) . . . . ?
C27 C28 C29 C34 -122.4(6) . . . . ?
C1 C28 C29 C34 52.4(7) . . . . ?
C27 C28 C29 C30 56.9(7) . . . . ?
C1 C28 C29 C30 -128.3(6) . . . . ?
C34 C29 C30 F1 178.7(5) . . . . ?
C28 C29 C30 F1 -0.7(8) . . . . ?
C34 C29 C30 C31 0.9(8) . . . . ?
C28 C29 C30 C31 -178.5(5) . . . . ?
F1 C30 C31 C32 -178.3(6) . . . . ?
C29 C30 C31 C32 -0.4(9) . . . . ?
F1 C30 C31 F2 1.9(8) . . . . ?
C29 C30 C31 F2 179.7(5) . . . . ?
F2 C31 C32 F3 -3.2(9) . . . . ?
C30 C31 C32 F3 176.9(6) . . . . ?
F2 C31 C32 C33 179.2(6) . . . . ?
C30 C31 C32 C33 -0.6(10) . . . . ?
C31 C32 C33 F4 179.7(6) . . . . ?
F3 C32 C33 F4 2.1(10) . . . . ?
C31 C32 C33 C34 1.2(10) . . . . ?
F3 C32 C33 C34 -176.4(6) . . . . ?
C30 C29 C34 F5 179.5(5) . . . . ?
C28 C29 C34 F5 -1.1(8) . . . . ?
C30 C29 C34 C33 -0.4(8) . . . . ?
C28 C29 C34 C33 179.0(5) . . . . ?
F4 C33 C34 F5 0.9(9) . . . . ?
C32 C33 C34 F5 179.5(6) . . . . ?
F4 C33 C34 C29 -179.2(6) . . . . ?
C32 C33 C34 C29 -0.6(9) . . . . ?
C8 C9 C35 C36 -70.3(6) . . . . ?
C10 C9 C35 C36 112.5(6) . . . . ?
C8 C9 C35 C40 108.1(6) . . . . ?
C10 C9 C35 C40 -69.1(6) . . . . ?
C40 C35 C36 F6 177.5(5) . . . . ?
C9 C35 C36 F6 -4.0(8) . . . . ?
C40 C35 C36 C37 -0.2(8) . . . . ?
C9 C35 C36 C37 178.3(5) . . . . ?
F6 C36 C37 F7 2.2(8) . . . . ?
C35 C36 C37 F7 179.9(5) . . . . ?
F6 C36 C37 C38 -178.8(5) . . . . ?
C35 C36 C37 C38 -1.1(9) . . . . ?
F7 C37 C38 F8 0.6(8) . . . . ?
C36 C37 C38 F8 -178.5(5) . . . . ?
F7 C37 C38 C39 -179.1(5) . . . . ?
C36 C37 C38 C39 1.9(8) . . . . ?
F8 C38 C39 F9 0.5(8) . . . . ?
C37 C38 C39 F9 -179.9(5) . . . . ?
F8 C38 C39 C40 179.0(5) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
F9 C39 C40 F10 -1.3(8) . . . . ?
C38 C39 C40 F10 -179.8(5) . . . . ?
F9 C39 C40 C35 178.5(5) . . . . ?
C38 C39 C40 C35 0.0(9) . . . . ?
C36 C35 C40 C39 0.8(8) . . . . ?
C9 C35 C40 C39 -177.7(5) . . . . ?
C36 C35 C40 F10 -179.4(5) . . . . ?
C9 C35 C40 F10 2.0(7) . . . . ?
C15 C14 C41 C46 -64.0(7) . . . . ?
C12 C14 C41 C46 116.3(6) . . . . ?
C15 C14 C41 C42 113.0(6) . . . . ?
C12 C14 C41 C42 -66.7(7) . . . . ?
C46 C41 C42 F11 -179.2(5) . . . . ?
C14 C41 C42 F11 3.7(8) . . . . ?
C46 C41 C42 C43 2.1(8) . . . . ?
C14 C41 C42 C43 -175.1(5) . . . . ?
F11 C42 C43 F12 -0.3(8) . . . . ?
C41 C42 C43 F12 178.4(5) . . . . ?
F11 C42 C43 C44 -179.4(5) . . . . ?
C41 C42 C43 C44 -0.7(9) . . . . ?
F12 C43 C44 F13 0.6(9) . . . . ?
C42 C43 C44 F13 179.8(5) . . . . ?
F12 C43 C44 C45 179.4(5) . . . . ?
C42 C43 C44 C45 -1.4(9) . . . . ?
F13 C44 C45 F14 1.7(9) . . . . ?
C43 C44 C45 F14 -177.1(5) . . . . ?
F13 C44 C45 C46 -179.2(5) . . . . ?
C43 C44 C45 C46 2.0(9) . . . . ?
F14 C45 C46 F15 -0.8(8) . . . . ?
C44 C45 C46 F15 -180.0(5) . . . . ?
F14 C45 C46 C41 178.6(5) . . . . ?
C44 C45 C46 C41 -0.6(9) . . . . ?
C42 C41 C46 F15 177.9(5) . . . . ?
C14 C41 C46 F15 -5.0(8) . . . . ?
C42 C41 C46 C45 -1.5(8) . . . . ?
C14 C41 C46 C45 175.6(5) . . . . ?
C20 C19 C47 C52 -68.3(8) . . . . ?
C18 C19 C47 C52 110.6(7) . . . . ?
C20 C19 C47 C48 111.7(6) . . . . ?
C18 C19 C47 C48 -69.3(8) . . . . ?
C52 C47 C48 F16 -178.4(6) . . . . ?
C19 C47 C48 F16 1.5(10) . . . . ?
C52 C47 C48 C49 2.0(10) . . . . ?
C19 C47 C48 C49 -178.1(6) . . . . ?
F16 C48 C49 F17 0.7(10) . . . . ?
C47 C48 C49 F17 -179.7(6) . . . . ?
F16 C48 C49 C50 178.7(7) . . . . ?
C47 C48 C49 C50 -1.7(11) . . . . ?
F17 C49 C50 F18 -1.5(12) . . . . ?
C48 C49 C50 F18 -179.4(7) . . . . ?
F17 C49 C50 C51 179.1(8) . . . . ?
C48 C49 C50 C51 1.2(12) . . . . ?
F18 C50 C51 F19 -0.8(13) . . . . ?
C49 C50 C51 F19 178.6(8) . . . . ?
F18 C50 C51 C52 179.6(8) . . . . ?
C49 C50 C51 C52 -1.0(13) . . . . ?
F19 C51 C52 F20 1.1(12) . . . . ?
C50 C51 C52 F20 -179.3(8) . . . . ?
F19 C51 C52 C47 -178.2(8) . . . . ?
C50 C51 C52 C47 1.4(13) . . . . ?
C48 C47 C52 F20 178.9(6) . . . . ?
C19 C47 C52 F20 -1.0(10) . . . . ?
C48 C47 C52 C51 -1.8(11) . . . . ?
C19 C47 C52 C51 178.2(7) . . . . ?
C4A N1A C1A C28A 173.5(5) . . . . ?
Pd1A N1A C1A C28A -5.4(9) . . . . ?
C4A N1A C1A C2A -1.8(6) . . . . ?
Pd1A N1A C1A C2A 179.3(4) . . . . ?
N1A C1A C2A C3A 1.4(6) . . . . ?
C28A C1A C2A C3A -173.5(5) . . . . ?
C1A C2A C3A C4A -0.5(6) . . . . ?
C1A N1A C4A C3A 1.5(6) . . . . ?
Pd1A N1A C4A C3A -179.3(3) . . . . ?
C1A N1A C4A C5A -171.1(4) . . . . ?
Pd1A N1A C4A C5A 8.1(6) . . . . ?
C2A C3A C4A N1A -0.6(6) . . . . ?
C2A C3A C4A C5A 170.1(6) . . . . ?
C8A N2A C5A C6A -2.0(6) . . . . ?
Pd1A N2A C5A C6A -174.2(4) . . . . ?
C8A N2A C5A C4A 173.5(5) . . . . ?
Pd1A N2A C5A C4A 1.3(6) . . . . ?
N1A C4A C5A N2A -6.2(7) . . . . ?
C3A C4A C5A N2A -176.5(5) . . . . ?
N1A C4A C5A C6A 168.0(5) . . . . ?
C3A C4A C5A C6A -2.2(11) . . . . ?
N2A C5A C6A C7A 2.0(6) . . . . ?
C4A C5A C6A C7A -172.5(6) . . . . ?
C5A C6A C7A C8A -1.2(6) . . . . ?
C5A N2A C8A C9A 179.6(5) . . . . ?
Pd1A N2A C8A C9A -12.2(9) . . . . ?
C5A N2A C8A C7A 1.2(6) . . . . ?
Pd1A N2A C8A C7A 169.4(4) . . . . ?
C6A C7A C8A N2A 0.1(6) . . . . ?
C6A C7A C8A C9A -178.4(5) . . . . ?
N2A C8A C9A C10A -5.6(9) . . . . ?
C7A C8A C9A C10A 172.5(5) . . . . ?
N2A C8A C9A C35A 175.5(5) . . . . ?
C7A C8A C9A C35A -6.4(8) . . . . ?
C8A C9A C10A C11A -176.2(5) . . . . ?
C35A C9A C10A C11A 2.7(8) . . . . ?
C8A C9A C10A C13A 4.4(9) . . . . ?
C35A C9A C10A C13A -176.7(5) . . . . ?
C9A C10A C11A C12A 178.9(5) . . . . ?
C13A C10A C11A C12A -1.6(6) . . . . ?
C13A N3A C12A C14A -175.8(5) . . . . ?
C13A N3A C12A C11A 4.0(6) . . . . ?
C10A C11A C12A N3A -1.2(6) . . . . ?
C10A C11A C12A C14A 178.6(6) . . . . ?
Pd1A O1A C13A N3A -179.3(5) . . . . ?
Pd1A O1A C13A C10A -3.6(12) . . . . ?
C12A N3A C13A O1A 171.8(5) . . . . ?
C12A N3A C13A C10A -5.0(6) . . . . ?
C9A C10A C13A O1A 7.4(11) . . . . ?
C11A C10A C13A O1A -172.1(7) . . . . ?
C9A C10A C13A N3A -176.6(5) . . . . ?
C11A C10A C13A N3A 3.9(6) . . . . ?
N3A C12A C14A C15A 3.2(8) . . . . ?
C11A C12A C14A C15A -176.6(6) . . . . ?
N3A C12A C14A C41A -179.2(5) . . . . ?
C11A C12A C14A C41A 1.0(9) . . . . ?
C18A N4A C15A C14A -177.5(5) . . . . ?
C18A N4A C15A C16A 1.1(6) . . . . ?
C12A C14A C15A N4A 6.8(8) . . . . ?
C41A C14A C15A N4A -170.8(5) . . . . ?
C12A C14A C15A C16A -171.6(5) . . . . ?
C41A C14A C15A C16A 10.8(9) . . . . ?
N4A C15A C16A C17A -1.1(7) . . . . ?
C14A C15A C16A C17A 177.4(6) . . . . ?
C15A C16A C17A C18A 0.6(7) . . . . ?
C15A N4A C18A C19A -179.3(5) . . . . ?
C15A N4A C18A C17A -0.7(6) . . . . ?
C16A C17A C18A N4A 0.0(7) . . . . ?
C16A C17A C18A C19A 178.4(6) . . . . ?
N4A C18A C19A C20A 1.7(8) . . . . ?
C17A C18A C19A C20A -176.5(6) . . . . ?
N4A C18A C19A C47A -179.4(4) . . . . ?
C17A C18A C19A C47A 2.3(8) . . . . ?
C18A C19A C20A C21A 174.8(5) . . . . ?
C47A C19A C20A C21A -4.1(8) . . . . ?
C18A C19A C20A S2A -1.8(8) . . . . ?
C47A C19A C20A S2A 179.3(4) . . . . ?
C23A S2A C20A C21A -0.2(4) . . . . ?
C23A S2A C20A C19A 176.9(5) . . . . ?
C19A C20A C21A C22A -175.7(5) . . . . ?
S2A C20A C21A C22A 1.4(6) . . . . ?
C20A C21A C22A C23A -2.3(8) . . . . ?
C21A C22A C23A C24A -177.5(5) . . . . ?
C21A C22A C23A S2A 2.1(6) . . . . ?
C20A S2A C23A C22A -1.1(4) . . . . ?
C20A S2A C23A C24A 178.5(5) . . . . ?
C22A C23A C24A C25A -23.5(9) . . . . ?
S2A C23A C24A C25A 157.1(5) . . . . ?
C22A C23A C24A S1A 145.7(5) . . . . ?
S2A C23A C24A S1A -33.8(7) . . . . ?
C27A S1A C24A C25A -5.1(4) . . . . ?
Pd1A S1A C24A C25A -129.7(3) . . . . ?
C27A S1A C24A C23A -176.0(5) . . . . ?
Pd1A S1A C24A C23A 59.4(6) . . . . ?
C23A C24A C25A C26A 175.0(5) . . . . ?
S1A C24A C25A C26A 4.1(6) . . . . ?
C24A C25A C26A C27A -0.5(7) . . . . ?
C25A C26A C27A C28A 177.7(5) . . . . ?
C25A C26A C27A S1A -3.6(5) . . . . ?
C24A S1A C27A C28A -176.3(4) . . . . ?
Pd1A S1A C27A C28A -33.1(4) . . . . ?
C24A S1A C27A C26A 5.0(4) . . . . ?
Pd1A S1A C27A C26A 148.1(3) . . . . ?
N1A C1A C28A C27A 9.9(8) . . . . ?
C2A C1A C28A C27A -175.9(5) . . . . ?
N1A C1A C28A C29A -163.2(5) . . . . ?
C2A C1A C28A C29A 11.0(8) . . . . ?
C26A C27A C28A C1A -167.6(5) . . . . ?
S1A C27A C28A C1A 13.9(7) . . . . ?
C26A C27A C28A C29A 5.6(7) . . . . ?
S1A C27A C28A C29A -173.0(4) . . . . ?
C1A C28A C29A C34A 59.1(7) . . . . ?
C27A C28A C29A C34A -114.7(6) . . . . ?
C1A C28A C29A C30A -120.9(6) . . . . ?
C27A C28A C29A C30A 65.3(7) . . . . ?
C34A C29A C30A F1A -178.1(5) . . . . ?
C28A C29A C30A F1A 1.9(8) . . . . ?
C34A C29A C30A C31A 0.7(8) . . . . ?
C28A C29A C30A C31A -179.3(5) . . . . ?
F1A C30A C31A F2A -0.9(9) . . . . ?
C29A C30A C31A F2A -179.7(6) . . . . ?
F1A C30A C31A C32A 178.1(6) . . . . ?
C29A C30A C31A C32A -0.8(9) . . . . ?
F2A C31A C32A C33A 179.9(6) . . . . ?
C30A C31A C32A C33A 1.0(10) . . . . ?
F2A C31A C32A F3A -1.3(10) . . . . ?
C30A C31A C32A F3A 179.7(6) . . . . ?
C31A C32A C33A F4A 179.8(6) . . . . ?
F3A C32A C33A F4A 1.0(10) . . . . ?
C31A C32A C33A C34A -1.2(10) . . . . ?
F3A C32A C33A C34A -179.9(6) . . . . ?
C30A C29A C34A F5A -179.0(5) . . . . ?
C28A C29A C34A F5A 1.0(8) . . . . ?
C30A C29A C34A C33A -0.9(8) . . . . ?
C28A C29A C34A C33A 179.1(5) . . . . ?
F4A C33A C34A F5A -1.7(8) . . . . ?
C32A C33A C34A F5A 179.3(5) . . . . ?
F4A C33A C34A C29A -179.8(5) . . . . ?
C32A C33A C34A C29A 1.2(9) . . . . ?
C8A C9A C35A C40A 89.1(6) . . . . ?
C10A C9A C35A C40A -89.9(6) . . . . ?
C8A C9A C35A C36A -89.2(6) . . . . ?
C10A C9A C35A C36A 91.7(6) . . . . ?
C40A C35A C36A F6A -178.1(5) . . . . ?
C9A C35A C36A F6A 0.3(8) . . . . ?
C40A C35A C36A C37A -1.0(9) . . . . ?
C9A C35A C36A C37A 177.5(6) . . . . ?
F6A C36A C37A F7A -0.5(9) . . . . ?
C35A C36A C37A F7A -177.7(6) . . . . ?
F6A C36A C37A C38A 178.8(6) . . . . ?
C35A C36A C37A C38A 1.6(10) . . . . ?
F7A C37A C38A C39A 177.5(6) . . . . ?
C36A C37A C38A C39A -1.8(10) . . . . ?
F7A C37A C38A F8A -0.3(10) . . . . ?
C36A C37A C38A F8A -179.6(6) . . . . ?
F8A C38A C39A F9A -0.2(9) . . . . ?
C37A C38A C39A F9A -178.0(6) . . . . ?
F8A C38A C39A C40A 179.2(6) . . . . ?
C37A C38A C39A C40A 1.4(9) . . . . ?
C38A C39A C40A F10A -178.0(6) . . . . ?
F9A C39A C40A F10A 1.4(9) . . . . ?
C38A C39A C40A C35A -0.9(9) . . . . ?
F9A C39A C40A C35A 178.5(5) . . . . ?
C36A C35A C40A F10A 177.7(5) . . . . ?
C9A C35A C40A F10A -0.7(8) . . . . ?
C36A C35A C40A C39A 0.6(8) . . . . ?
C9A C35A C40A C39A -177.8(5) . . . . ?
C12A C14A C41A C46A 94.5(7) . . . . ?
C15A C14A C41A C46A -87.8(7) . . . . ?
C12A C14A C41A C42A -87.9(7) . . . . ?
C15A C14A C41A C42A 89.8(7) . . . . ?
C46A C41A C42A F11A -178.7(6) . . . . ?
C14A C41A C42A F11A 3.6(9) . . . . ?
C46A C41A C42A C43A -1.1(10) . . . . ?
C14A C41A C42A C43A -178.8(6) . . . . ?
F11A C42A C43A C44A -179.5(8) . . . . ?
C41A C42A C43A C44A 2.8(13) . . . . ?
F11A C42A C43A F12A -2.2(12) . . . . ?
C41A C42A C43A F12A -179.9(7) . . . . ?
F12A C43A C44A F13A 1.9(14) . . . . ?
C42A C43A C44A F13A 179.1(8) . . . . ?
F12A C43A C44A C45A -178.6(8) . . . . ?
C42A C43A C44A C45A -1.4(14) . . . . ?
C43A C44A C45A F14A -178.8(9) . . . . ?
F13A C44A C45A F14A 0.8(14) . . . . ?
C43A C44A C45A C46A -1.7(13) . . . . ?
F13A C44A C45A C46A 177.9(7) . . . . ?
C42A C41A C46A F15A -177.9(6) . . . . ?
C14A C41A C46A F15A -0.3(10) . . . . ?
C42A C41A C46A C45A -1.9(10) . . . . ?
C14A C41A C46A C45A 175.7(6) . . . . ?
F14A C45A C46A F15A -3.2(11) . . . . ?
C44A C45A C46A F15A 179.4(7) . . . . ?
F14A C45A C46A C41A -179.3(7) . . . . ?
C44A C45A C46A C41A 3.3(12) . . . . ?
C20A C19A C47A C48A 107.1(6) . . . . ?
C18A C19A C47A C48A -71.9(7) . . . . ?
C20A C19A C47A C52A -75.1(7) . . . . ?
C18A C19A C47A C52A 105.9(6) . . . . ?
C52A C47A C48A F16A 178.9(5) . . . . ?
C19A C47A C48A F16A -3.1(8) . . . . ?
C52A C47A C48A C49A -1.4(8) . . . . ?
C19A C47A C48A C49A 176.6(5) . . . . ?
F16A C48A C49A F17A 0.8(8) . . . . ?
C47A C48A C49A F17A -178.9(5) . . . . ?
F16A C48A C49A C50A -179.4(5) . . . . ?
C47A C48A C49A C50A 0.9(9) . . . . ?
F17A C49A C50A F18A -1.3(8) . . . . ?
C48A C49A C50A F18A 178.9(5) . . . . ?
F17A C49A C50A C51A -179.8(5) . . . . ?
C48A C49A C50A C51A 0.4(9) . . . . ?
F18A C50A C51A F19A 2.3(8) . . . . ?
C49A C50A C51A F19A -179.2(5) . . . . ?
F18A C50A C51A C52A -179.7(5) . . . . ?
C49A C50A C51A C52A -1.2(8) . . . . ?
F19A C51A C52A F20A 0.8(8) . . . . ?
C50A C51A C52A F20A -177.2(5) . . . . ?
F19A C51A C52A C47A 178.7(5) . . . . ?
C50A C51A C52A C47A 0.6(9) . . . . ?
C48A C47A C52A F20A 178.4(5) . . . . ?
C19A C47A C52A F20A 0.4(8) . . . . ?
C48A C47A C52A C51A 0.7(8) . . . . ?
C19A C47A C52A C51A -177.3(5) . . . . ?
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 0.000 0.000 10 1 ' '
2 -0.009 0.000 0.500 657 136 ' '
3 0.500 0.500 0.500 190 46 ' '
4 0.440 0.811 0.813 29 4 ' '
5 0.560 0.188 0.187 28 3 ' '
