#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/56/7005620.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_7005620
loop_
_publ_author_name
'Diaz, Pilar'
'Tovilla, Jorge A.'
'Ballester, Pablo'
'Benet-Buchholz, Jordi'
'Vilar, Ramón'
_publ_section_title
;
 Synthesis, structural characterization and anion binding studies of
 palladium macrocycles with hydrogen-bonding ligands.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3516
_journal_page_last               3525
_journal_paper_doi               10.1039/b703660d
_journal_year                    2007
_chemical_formula_sum            'C100.25 H94.5 F12 N8 O18.75 P4 Pd2 S4'
_chemical_formula_weight         2404.26
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.680(2)
_cell_angle_beta                 94.482(2)
_cell_angle_gamma                104.570(2)
_cell_formula_units_Z            2
_cell_length_a                   15.8443(7)
_cell_length_b                   18.8383(9)
_cell_length_c                   20.6983(8)
_cell_measurement_temperature    153(2)
_cell_volume                     5915.8(5)
_computing_cell_refinement       'Bruker SAINT program vers. 5.0'
_computing_data_collection       'Bruker Smart CCDC area detector system'
_computing_data_reduction        'Bruker SAINT program vers. 5.0'
_computing_molecular_graphics    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_publication_material  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_refinement  'Shelxtl Version 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'Shelxtl Version 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_detector_type            'Smart 1000 CCD area detector'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'four-circle diffractometer Bruker P4'
_diffrn_measurement_method
;
Fullsphere data collection, phi and omega scans
;
_diffrn_measurement_specimen_support
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1251
_diffrn_reflns_av_sigmaI/netI    0.1867
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            74819
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         0.99
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_current           240
_diffrn_source_power             40
_diffrn_source_size              '10 mm x 0.5 mm fine focus'
_diffrn_source_type              'MACScience Co. M18X-HF'
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.873952
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Version 2.1 2003 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.423
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1404
_refine_ls_number_reflns         28010
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1796
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1356P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2690
_reflns_number_gt                12427
_reflns_number_total             28010
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703660d.txt
_cod_data_source_block           pd210isg
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        5915.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C100.25 H94.50 F12 N8 O18.75 P4 Pd2 S4'
_cod_database_code               7005620
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.12997(4) 0.19899(3) 0.16932(3) 0.02689(16) Uani 1 1 d . . .
P1 P -0.00923(13) 0.20395(11) 0.13889(10) 0.0304(4) Uani 1 1 d . . .
N1 N 0.2588(4) 0.1970(3) 0.1987(3) 0.0267(13) Uani 1 1 d . . .
O1 O 0.5948(4) 0.3388(3) 0.3170(3) 0.0448(14) Uani 1 1 d . . .
C1 C -0.0708(5) 0.1295(4) 0.0786(4) 0.0371(19) Uani 1 1 d . . .
H1A H -0.0757 0.0822 0.0968 0.045 Uiso 1 1 calc R . .
H1B H -0.1309 0.1353 0.0698 0.045 Uiso 1 1 calc R . .
Pd2 Pd 0.39464(4) 0.77512(3) 0.27529(3) 0.03165(17) Uani 1 1 d . . .
P2 P 0.14661(12) 0.17347(10) 0.06256(10) 0.0272(4) Uani 1 1 d . . .
N2 N 0.5905(4) 0.2564(3) 0.2300(3) 0.0380(16) Uani 1 1 d . . .
H2C H 0.6091 0.2481 0.1917 0.046 Uiso 1 1 calc R . .
C2 C -0.0306(5) 0.1253(4) 0.0138(4) 0.0378(19) Uani 1 1 d . . .
H2A H -0.0733 0.0894 -0.0189 0.045 Uiso 1 1 calc R . .
H2B H -0.0198 0.1742 -0.0022 0.045 Uiso 1 1 calc R . .
O2 O 0.8084(6) 0.6279(4) 0.2150(4) 0.098(3) Uani 1 1 d . . .
P3 P 0.42516(14) 0.79542(10) 0.17236(10) 0.0332(5) Uani 1 1 d . . .
O3 O 0.1314(4) 0.6841(3) 0.5487(3) 0.0485(15) Uani 1 1 d . . .
N3 N 0.7497(5) 0.6059(4) 0.3082(4) 0.050(2) Uani 1 1 d . . .
H3C H 0.7294 0.5724 0.3338 0.060 Uiso 1 1 calc R . .
C3 C 0.0545(5) 0.1026(4) 0.0192(4) 0.0342(18) Uani 1 1 d . . .
H3A H 0.0690 0.0893 -0.0253 0.041 Uiso 1 1 calc R . .
H3B H 0.0459 0.0578 0.0419 0.041 Uiso 1 1 calc R . .
P4 P 0.27003(16) 0.81247(11) 0.25844(12) 0.0424(6) Uani 1 1 d . . .
N4 N 0.5087(4) 0.7406(3) 0.2928(3) 0.0377(16) Uani 1 1 d . . .
O4 O 0.1823(4) 0.3593(3) 0.5250(3) 0.0528(16) Uani 1 1 d . . .
C4 C -0.0740(6) 0.1974(5) 0.2072(4) 0.044(2) Uani 1 1 d . . .
N5 N 0.3704(5) 0.7529(4) 0.3704(3) 0.0396(16) Uani 1 1 d . . .
C5 C -0.0972(6) 0.2575(5) 0.2366(4) 0.050(2) Uani 1 1 d . . .
H5A H -0.0807 0.3035 0.2197 0.060 Uiso 1 1 calc R . .
N6 N 0.2516(5) 0.6449(4) 0.5711(3) 0.0417(17) Uani 1 1 d . . .
H6B H 0.2730 0.6080 0.5809 0.050 Uiso 1 1 calc R . .
C6 C -0.1432(7) 0.2520(7) 0.2890(6) 0.073(3) Uani 1 1 d . . .
H6A H -0.1630 0.2928 0.3063 0.087 Uiso 1 1 calc R . .
N7 N 0.0384(5) 0.3033(3) 0.4934(3) 0.0390(16) Uani 1 1 d . . .
H7B H -0.0156 0.3081 0.4897 0.047 Uiso 1 1 calc R . .
C7 C -0.1614(7) 0.1879(8) 0.3171(5) 0.076(4) Uani 1 1 d . . .
H7A H -0.1903 0.1853 0.3556 0.092 Uiso 1 1 calc R . .
N8 N 0.1166(4) 0.2178(3) 0.2700(3) 0.0313(14) Uani 1 1 d . . .
C8 C -0.1378(8) 0.1273(8) 0.2895(6) 0.087(4) Uani 1 1 d . . .
H8A H -0.1497 0.0828 0.3091 0.104 Uiso 1 1 calc R . .
C9 C -0.0960(7) 0.1317(7) 0.2322(5) 0.063(3) Uani 1 1 d . . .
H9A H -0.0831 0.0892 0.2109 0.076 Uiso 1 1 calc R . .
C10 C -0.0106(5) 0.2899(4) 0.1080(4) 0.0383(19) Uani 1 1 d . . .
C11 C -0.0712(6) 0.2947(5) 0.0575(4) 0.047(2) Uani 1 1 d . . .
H11A H -0.1159 0.2521 0.0392 0.056 Uiso 1 1 calc R . .
C12 C -0.0662(8) 0.3625(7) 0.0338(5) 0.065(3) Uani 1 1 d . . .
H12A H -0.1060 0.3662 -0.0018 0.078 Uiso 1 1 calc R . .
C13 C -0.0020(9) 0.4243(6) 0.0632(6) 0.071(3) Uani 1 1 d . . .
H13A H 0.0008 0.4708 0.0481 0.086 Uiso 1 1 calc R . .
C14 C 0.0548(8) 0.4202(5) 0.1113(6) 0.071(3) Uani 1 1 d . . .
H14A H 0.0976 0.4636 0.1308 0.085 Uiso 1 1 calc R . .
C16 C 0.0528(7) 0.3533(5) 0.1339(5) 0.058(3) Uani 1 1 d . . .
H16A H 0.0957 0.3509 0.1677 0.069 Uiso 1 1 calc R . .
C17 C 0.2408(5) 0.1380(4) 0.0491(3) 0.0285(16) Uani 1 1 d . . .
C18 C 0.2313(6) 0.0613(4) 0.0444(4) 0.0379(19) Uani 1 1 d . . .
H18A H 0.1763 0.0281 0.0480 0.045 Uiso 1 1 calc R . .
C19 C 0.3049(7) 0.0350(5) 0.0344(5) 0.055(3) Uani 1 1 d . . .
H19A H 0.2988 -0.0168 0.0299 0.066 Uiso 1 1 calc R . .
C20 C 0.3858(7) 0.0822(6) 0.0308(5) 0.057(3) Uani 1 1 d . . .
H20A H 0.4350 0.0634 0.0235 0.068 Uiso 1 1 calc R . .
C21 C 0.3943(6) 0.1567(6) 0.0381(5) 0.057(3) Uani 1 1 d . . .
H21A H 0.4503 0.1898 0.0374 0.068 Uiso 1 1 calc R . .
C22 C 0.3223(5) 0.1848(5) 0.0465(4) 0.043(2) Uani 1 1 d . . .
H22A H 0.3294 0.2367 0.0504 0.051 Uiso 1 1 calc R . .
C23 C 0.1634(5) 0.2527(4) 0.0183(4) 0.0303(16) Uani 1 1 d . . .
C24 C 0.1401(5) 0.2444(5) -0.0485(4) 0.0393(19) Uani 1 1 d . . .
H24A H 0.1090 0.1974 -0.0707 0.047 Uiso 1 1 calc R . .
C25 C 0.1624(6) 0.3049(5) -0.0828(5) 0.050(2) Uani 1 1 d . . .
H25A H 0.1459 0.2997 -0.1285 0.060 Uiso 1 1 calc R . .
C26 C 0.2097(6) 0.3740(5) -0.0495(6) 0.061(3) Uani 1 1 d . . .
H26A H 0.2256 0.4155 -0.0728 0.073 Uiso 1 1 calc R . .
C27 C 0.2328(7) 0.3814(5) 0.0162(5) 0.060(3) Uani 1 1 d . . .
H27A H 0.2652 0.4280 0.0384 0.072 Uiso 1 1 calc R . .
C28 C 0.2095(6) 0.3217(4) 0.0506(5) 0.048(2) Uani 1 1 d . . .
H28A H 0.2249 0.3275 0.0965 0.058 Uiso 1 1 calc R . .
C29 C 0.2811(5) 0.1340(4) 0.2045(4) 0.0340(18) Uani 1 1 d . . .
H29A H 0.2367 0.0887 0.1969 0.041 Uiso 1 1 calc R . .
C30 C 0.3649(5) 0.1326(4) 0.2209(4) 0.0292(16) Uani 1 1 d . . .
H30A H 0.3784 0.0866 0.2240 0.035 Uiso 1 1 calc R . .
C31 C 0.4319(5) 0.1982(4) 0.2334(4) 0.0274(16) Uani 1 1 d . . .
C32 C 0.4072(5) 0.2635(4) 0.2280(4) 0.0340(18) Uani 1 1 d . . .
H32A H 0.4498 0.3099 0.2358 0.041 Uiso 1 1 calc R . .
C33 C 0.3214(5) 0.2602(4) 0.2114(4) 0.0332(18) Uani 1 1 d . . .
H33A H 0.3054 0.3052 0.2088 0.040 Uiso 1 1 calc R . .
C34 C 0.5245(5) 0.1971(4) 0.2527(4) 0.0375(19) Uani 1 1 d . . .
H34A H 0.5343 0.2013 0.3010 0.045 Uiso 1 1 calc R . .
H34B H 0.5330 0.1489 0.2350 0.045 Uiso 1 1 calc R . .
C35 C 0.6232(5) 0.3221(4) 0.2652(4) 0.0348(18) Uani 1 1 d . . .
C36 C 0.6922(5) 0.3755(4) 0.2375(4) 0.0381(19) Uani 1 1 d . . .
C37 C 0.7034(5) 0.4503(4) 0.2581(4) 0.040(2) Uani 1 1 d . . .
H37A H 0.6675 0.4646 0.2889 0.048 Uiso 1 1 calc R . .
C38 C 0.7661(5) 0.5041(5) 0.2345(5) 0.045(2) Uani 1 1 d . . .
C39 C 0.8164(7) 0.4814(6) 0.1899(7) 0.076(3) Uani 1 1 d . . .
H39A H 0.8593 0.5176 0.1730 0.092 Uiso 1 1 calc R . .
C40 C 0.8071(7) 0.4092(7) 0.1692(6) 0.081(4) Uani 1 1 d . . .
H40A H 0.8425 0.3955 0.1377 0.097 Uiso 1 1 calc R . .
C41 C 0.7451(6) 0.3543(6) 0.1945(6) 0.063(3) Uani 1 1 d . . .
H41A H 0.7401 0.3035 0.1818 0.076 Uiso 1 1 calc R . .
C42 C 0.7775(7) 0.5843(5) 0.2522(6) 0.063(3) Uani 1 1 d . . .
C43 C 0.7515(6) 0.6811(5) 0.3286(5) 0.056(3) Uani 1 1 d . . .
H43A H 0.7965 0.7135 0.3064 0.068 Uiso 1 1 calc R . .
H43B H 0.7700 0.6919 0.3761 0.068 Uiso 1 1 calc R . .
C44 C 0.6653(6) 0.7010(5) 0.3151(5) 0.046(2) Uani 1 1 d . . .
C45 C 0.6604(6) 0.7734(5) 0.3285(5) 0.058(3) Uani 1 1 d . . .
H45A H 0.7112 0.8108 0.3468 0.069 Uiso 1 1 calc R . .
C46 C 0.5828(6) 0.7910(5) 0.3156(5) 0.060(3) Uani 1 1 d . . .
H46A H 0.5818 0.8413 0.3233 0.072 Uiso 1 1 calc R . .
C49 C 0.5118(6) 0.6709(5) 0.2787(5) 0.060(3) Uani 1 1 d . . .
H49A H 0.4595 0.6346 0.2614 0.072 Uiso 1 1 calc R . .
C50 C 0.5882(6) 0.6500(5) 0.2886(6) 0.068(3) Uani 1 1 d . . .
H50A H 0.5883 0.6000 0.2771 0.082 Uiso 1 1 calc R . .
C51 C 0.3679(5) 0.7178(4) 0.1133(4) 0.0330(18) Uani 1 1 d . . .
C52 C 0.3294(5) 0.6506(4) 0.1331(4) 0.0379(19) Uani 1 1 d . . .
H52A H 0.3307 0.6453 0.1783 0.045 Uiso 1 1 calc R . .
C53 C 0.2885(6) 0.5904(5) 0.0870(5) 0.051(2) Uani 1 1 d . . .
H53A H 0.2622 0.5441 0.1010 0.061 Uiso 1 1 calc R . .
C54 C 0.2860(7) 0.5970(5) 0.0228(5) 0.058(3) Uani 1 1 d . . .
H54A H 0.2562 0.5558 -0.0081 0.069 Uiso 1 1 calc R . .
C55 C 0.3261(8) 0.6626(5) 0.0015(5) 0.064(3) Uani 1 1 d . . .
H55A H 0.3263 0.6665 -0.0439 0.076 Uiso 1 1 calc R . .
C56 C 0.3663(7) 0.7235(5) 0.0470(4) 0.053(2) Uani 1 1 d . . .
H56A H 0.3930 0.7693 0.0325 0.064 Uiso 1 1 calc R . .
C57 C 0.5396(6) 0.8071(4) 0.1626(4) 0.0388(19) Uani 1 1 d . . .
C58 C 0.5997(7) 0.8755(5) 0.1816(6) 0.066(3) Uani 1 1 d . . .
H58A H 0.5795 0.9165 0.1979 0.079 Uiso 1 1 calc R . .
C59 C 0.6871(7) 0.8843(6) 0.1770(6) 0.069(3) Uani 1 1 d . . .
H59A H 0.7269 0.9316 0.1893 0.082 Uiso 1 1 calc R . .
C60 C 0.7177(7) 0.8261(6) 0.1551(6) 0.073(3) Uani 1 1 d . . .
H60A H 0.7786 0.8323 0.1522 0.088 Uiso 1 1 calc R . .
C61 C 0.6591(7) 0.7581(7) 0.1371(7) 0.087(4) Uani 1 1 d . . .
H61A H 0.6803 0.7170 0.1224 0.104 Uiso 1 1 calc R . .
C62 C 0.5715(7) 0.7484(5) 0.1399(5) 0.062(3) Uani 1 1 d . . .
H62A H 0.5321 0.7012 0.1262 0.074 Uiso 1 1 calc R . .
C63 C 0.3928(6) 0.8075(5) 0.4194(5) 0.054(3) Uani 1 1 d . . .
H63A H 0.4211 0.8558 0.4107 0.065 Uiso 1 1 calc R . .
C64 C 0.3761(6) 0.7961(5) 0.4837(4) 0.056(3) Uani 1 1 d . . .
H64A H 0.3953 0.8355 0.5182 0.067 Uiso 1 1 calc R . .
C65 C 0.3312(6) 0.7266(5) 0.4962(4) 0.043(2) Uani 1 1 d . . .
C66 C 0.3091(5) 0.6706(4) 0.4443(4) 0.0392(19) Uani 1 1 d . . .
H66A H 0.2802 0.6218 0.4513 0.047 Uiso 1 1 calc R . .
C67 C 0.3287(5) 0.6854(4) 0.3832(4) 0.0378(19) Uani 1 1 d . . .
H67A H 0.3121 0.6462 0.3483 0.045 Uiso 1 1 calc R . .
C68 C 0.3119(6) 0.7155(5) 0.5649(4) 0.055(3) Uani 1 1 d . . .
H68A H 0.3677 0.7198 0.5919 0.066 Uiso 1 1 calc R . .
H68B H 0.2869 0.7556 0.5826 0.066 Uiso 1 1 calc R . .
C69 C 0.1645(5) 0.6344(4) 0.5623(4) 0.0369(19) Uani 1 1 d . . .
C70 C 0.1101(5) 0.5597(4) 0.5711(4) 0.0351(18) Uani 1 1 d . . .
C71 C 0.1316(6) 0.4969(4) 0.5455(4) 0.0386(19) Uani 1 1 d . . .
H71A H 0.1827 0.5011 0.5234 0.046 Uiso 1 1 calc R . .
C72 C 0.0785(6) 0.4276(5) 0.5519(4) 0.041(2) Uani 1 1 d . . .
C73 C 0.0048(6) 0.4217(5) 0.5852(4) 0.046(2) Uani 1 1 d . . .
H73A H -0.0323 0.3744 0.5891 0.055 Uiso 1 1 calc R . .
C74 C -0.0145(6) 0.4849(5) 0.6125(4) 0.050(2) Uani 1 1 d . . .
H74A H -0.0636 0.4809 0.6368 0.060 Uiso 1 1 calc R . .
C75 C 0.0362(6) 0.5532(5) 0.6049(4) 0.043(2) Uani 1 1 d . . .
H75A H 0.0212 0.5963 0.6226 0.052 Uiso 1 1 calc R . .
C76 C 0.1058(7) 0.3611(5) 0.5234(4) 0.045(2) Uani 1 1 d . . .
C77 C 0.0554(6) 0.2349(4) 0.4682(4) 0.045(2) Uani 1 1 d . . .
H77A H 0.0022 0.1943 0.4693 0.054 Uiso 1 1 calc R . .
H77B H 0.1029 0.2256 0.4975 0.054 Uiso 1 1 calc R . .
C78 C 0.0813(5) 0.2320(4) 0.3997(4) 0.0369(19) Uani 1 1 d . . .
C79 C 0.1017(6) 0.2913(4) 0.3663(4) 0.042(2) Uani 1 1 d . . .
H79A H 0.1054 0.3393 0.3875 0.051 Uiso 1 1 calc R . .
C80 C 0.1171(5) 0.2824(4) 0.3017(4) 0.0359(18) Uani 1 1 d . . .
H80A H 0.1287 0.3247 0.2789 0.043 Uiso 1 1 calc R . .
C81 C 0.1016(7) 0.1603(5) 0.3036(5) 0.057(3) Uani 1 1 d . . .
H81A H 0.1047 0.1138 0.2829 0.068 Uiso 1 1 calc R . .
C82 C 0.0817(7) 0.1651(5) 0.3671(4) 0.058(3) Uani 1 1 d . . .
H82A H 0.0682 0.1219 0.3885 0.070 Uiso 1 1 calc R . .
C83 C 0.2342(7) 0.8416(5) 0.3362(5) 0.061(3) Uani 1 1 d . . .
C84 C 0.2703(8) 0.9122(6) 0.3673(5) 0.070(3) Uani 1 1 d . . .
H84A H 0.3122 0.9467 0.3478 0.084 Uiso 1 1 calc R . .
C85 C 0.2445(10) 0.9317(7) 0.4271(6) 0.091(4) Uani 1 1 d . . .
H85A H 0.2665 0.9809 0.4480 0.110 Uiso 1 1 calc R . .
C86 C 0.1885(10) 0.8818(7) 0.4558(7) 0.102(5) Uani 1 1 d . . .
H86A H 0.1720 0.8960 0.4973 0.122 Uiso 1 1 calc R . .
C87 C 0.1554(9) 0.8122(8) 0.4271(7) 0.093(4) Uani 1 1 d U . .
H87A H 0.1183 0.7772 0.4494 0.111 Uiso 1 1 calc R . .
C88 C 0.1746(9) 0.7911(6) 0.3660(6) 0.084(4) Uani 1 1 d . . .
H88A H 0.1477 0.7429 0.3443 0.101 Uiso 1 1 calc R . .
C89 C 0.1797(6) 0.7394(5) 0.2160(5) 0.046(2) Uani 1 1 d . . .
C90 C 0.1701(6) 0.6662(5) 0.2307(5) 0.050(2) Uani 1 1 d . . .
H90A H 0.2123 0.6555 0.2608 0.059 Uiso 1 1 calc R . .
C91 C 0.1003(7) 0.6111(6) 0.2018(7) 0.076(4) Uani 1 1 d . . .
H91A H 0.0926 0.5631 0.2149 0.092 Uiso 1 1 calc R . .
C92 C 0.0419(8) 0.6214(9) 0.1556(7) 0.089(4) Uani 1 1 d . . .
H92A H -0.0042 0.5815 0.1342 0.107 Uiso 1 1 calc R . .
C93 C 0.0520(8) 0.6966(9) 0.1396(7) 0.094(4) Uani 1 1 d . . .
H93A H 0.0113 0.7060 0.1075 0.112 Uiso 1 1 calc R . .
C94 C 0.1188(7) 0.7535(7) 0.1700(6) 0.074(3) Uani 1 1 d . . .
H94A H 0.1239 0.8024 0.1599 0.089 Uiso 1 1 calc R . .
C95 C 0.4006(6) 0.8779(4) 0.1440(5) 0.048(2) Uani 1 1 d . . .
H95A H 0.4380 0.9220 0.1719 0.057 Uiso 1 1 calc R . .
H95B H 0.4168 0.8810 0.0989 0.057 Uiso 1 1 calc R . .
C96 C 0.3085(7) 0.8802(5) 0.1444(5) 0.053(3) Uani 1 1 d . . .
H96A H 0.2705 0.8335 0.1207 0.064 Uiso 1 1 calc R . .
H96B H 0.2995 0.9210 0.1203 0.064 Uiso 1 1 calc R . .
C97 C 0.2790(7) 0.8913(5) 0.2138(5) 0.058(3) Uani 1 1 d . . .
H97A H 0.2214 0.9028 0.2096 0.069 Uiso 1 1 calc R . .
H97B H 0.3216 0.9345 0.2394 0.069 Uiso 1 1 calc R . .
S1SA S 0.03256(19) -0.03879(12) 0.16956(12) 0.0536(6) Uani 1 1 d . . .
C1SA C 0.0103(13) -0.0642(10) 0.2466(9) 0.121(5) Uani 1 1 d U . .
O1SA O 0.0814(6) -0.0821(5) 0.1410(4) 0.098(3) Uani 1 1 d U . .
F1SA F -0.0353(9) -0.1372(7) 0.2434(6) 0.185(5) Uani 1 1 d U . .
O2SA O 0.0678(5) 0.0370(4) 0.1765(4) 0.073(2) Uani 1 1 d U . .
F2SA F -0.0341(6) -0.0254(4) 0.2790(4) 0.108(2) Uani 1 1 d U . .
O3SA O -0.0623(7) -0.0553(6) 0.1372(5) 0.118(3) Uani 1 1 d U . .
F3SA F 0.0855(9) -0.0513(7) 0.2821(6) 0.177(4) Uani 1 1 d U . .
S1SB S 0.5107(2) 1.00403(13) 0.3388(2) 0.0839(11) Uani 1 1 d . . .
C1SB C 0.6206(9) 1.0416(8) 0.3472(7) 0.085(4) Uani 1 1 d U . .
O1SB O 0.4894(9) 1.0202(7) 0.2760(7) 0.154(5) Uani 1 1 d U . .
F1SB F 0.6453(5) 1.1138(4) 0.3497(4) 0.116(3) Uani 1 1 d U . .
O2SB O 0.4919(6) 0.9273(4) 0.3318(4) 0.086(2) Uani 1 1 d U . .
F2SB F 0.6624(6) 1.0145(5) 0.3029(5) 0.135(3) Uani 1 1 d U . .
O3SB O 0.4724(11) 1.0497(9) 0.3653(9) 0.201(6) Uani 1 1 d U . .
F3SB F 0.6606(10) 1.0329(8) 0.3991(8) 0.217(6) Uani 1 1 d U . .
S1SC S 0.26973(18) 0.48053(12) 0.26555(15) 0.0587(7) Uani 1 1 d . . .
C1SC C 0.3266(11) 0.4625(6) 0.3329(7) 0.098(5) Uani 1 1 d . . .
O1SC O 0.3036(5) 0.5533(3) 0.2577(4) 0.075(2) Uani 1 1 d . . .
F1SC F 0.3092(7) 0.3966(4) 0.3501(5) 0.143(4) Uani 1 1 d . . .
O2SC O 0.2588(6) 0.4227(5) 0.2184(4) 0.095(3) Uani 1 1 d U . .
F2SC F 0.4145(7) 0.4691(8) 0.3202(7) 0.205(7) Uani 1 1 d . . .
O3SC O 0.1848(9) 0.4714(7) 0.2892(7) 0.156(5) Uani 1 1 d U . .
F3SC F 0.3505(8) 0.5109(6) 0.3823(5) 0.146(3) Uani 1 1 d U . .
S1SD S -0.34160(15) 0.15309(12) 0.07378(12) 0.0447(5) Uani 1 1 d . . .
O1SD O -0.3945(4) 0.1983(3) 0.0991(3) 0.0473(15) Uani 1 1 d . . .
F1SD F -0.2947(4) 0.0415(3) 0.1155(3) 0.0787(18) Uani 1 1 d U . .
C1SD C -0.3456(7) 0.0857(5) 0.1271(5) 0.055(2) Uani 1 1 d . . .
O2SD O -0.2526(6) 0.1894(5) 0.0804(5) 0.095(3) Uani 1 1 d U . .
F2SD F -0.4277(5) 0.0456(4) 0.1293(4) 0.105(2) Uani 1 1 d U . .
F3SD F -0.3219(5) 0.1169(4) 0.1897(3) 0.088(2) Uani 1 1 d U . .
O3SD O -0.3816(6) 0.1102(4) 0.0121(4) 0.081(2) Uani 1 1 d U . .
C1IS C 0.3915(9) 0.4801(8) 0.5838(13) 0.034(7) Uani 0.25 1 d PDU A -2
H1IB H 0.4156 0.4899 0.6309 0.041 Uiso 0.25 1 d PR A -2
O1IS O 0.3034(8) 0.4811(7) 0.5935(7) 0.010(3) Uani 0.25 1 d PDU A -2
H1IC H 0.2973 0.4848 0.5534 0.015 Uiso 0.25 1 d PR A -2
C2IS C 0.4450(14) 0.5496(13) 0.5590(15) 0.032(7) Uani 0.25 1 d PDU A -2
H2ID H 0.4349 0.5935 0.5834 0.049 Uiso 0.25 1 calc PR A -2
H2IE H 0.4269 0.5485 0.5125 0.049 Uiso 0.25 1 calc PR A -2
H2IF H 0.5075 0.5513 0.5652 0.049 Uiso 0.25 1 calc PR A -2
C3IS C 0.4005(16) 0.4077(13) 0.5481(18) 0.048(9) Uani 0.25 1 d PD A -2
H3ID H 0.4613 0.4086 0.5622 0.072 Uiso 0.25 1 d PR A -2
H3IE H 0.3607 0.3662 0.5644 0.072 Uiso 0.25 1 d PR A -2
H3IF H 0.3914 0.4019 0.5003 0.072 Uiso 0.25 1 d PR A -2
O1IT O 0.565(2) 0.5365(15) 0.1018(16) 0.263(18) Uani 0.50 1 d PDU B -3
H1IF H 0.5645 0.5364 0.0612 0.395 Uiso 0.50 1 calc PR B -3
C1IT C 0.4937(17) 0.4792(16) 0.1161(13) 0.181(18) Uani 0.50 1 d PDU B -3
H1IA H 0.4364 0.4858 0.0976 0.217 Uiso 0.50 1 d PR B -3
C2IT C 0.502(2) 0.4007(14) 0.0964(18) 0.143(13) Uani 0.50 1 d PDU B -3
H2IA H 0.5034 0.3928 0.0491 0.215 Uiso 0.50 1 calc PR B -3
H2IB H 0.4509 0.3648 0.1087 0.215 Uiso 0.50 1 calc PR B -3
H2IC H 0.5555 0.3944 0.1189 0.215 Uiso 0.50 1 calc PR B -3
C3IT C 0.493(2) 0.4678(18) 0.1881(15) 0.131(12) Uani 0.50 1 d PDU B -3
H3IA H 0.4975 0.5153 0.2141 0.197 Uiso 0.50 1 d PR B -3
H3IB H 0.5422 0.4486 0.2019 0.197 Uiso 0.50 1 d PR B -3
H3IC H 0.4376 0.4327 0.1945 0.197 Uiso 0.50 1 d PR B -3
O1W O 0.5954(10) 0.4177(8) 0.4405(7) 0.069(4) Uani 0.50 1 d P C 1
O2W O 0.6415(11) 0.5581(9) 0.4231(8) 0.078(4) Uani 0.50 1 d PU D 1
O3W O 0.4269(11) 1.0653(9) 0.4959(7) 0.079(5) Uani 0.50 1 d P . .
O4W O 0.4021(19) 0.4219(16) 0.1399(15) 0.071(8) Uiso 0.25 1 d P B 3
O5W O 0.120(3) 0.066(3) 0.558(2) 0.137(16) Uiso 0.25 1 d P E 3
H5WA H 0.1722 0.0671 0.5524 0.205 Uiso 0.25 1 d PR E 3
H5WB H 0.1133 0.1044 0.5846 0.205 Uiso 0.25 1 d PR E 3
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'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 '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
N1 Pd1 N8 86.1(2) . . ?
N1 Pd1 P2 92.13(17) . . ?
N8 Pd1 P2 176.99(17) . . ?
N1 Pd1 P1 178.59(17) . . ?
N8 Pd1 P1 93.07(18) . . ?
P2 Pd1 P1 88.72(7) . . ?
C1 P1 C10 107.9(4) . . ?
C1 P1 C4 104.1(4) . . ?
C10 P1 C4 107.0(4) . . ?
C1 P1 Pd1 114.7(3) . . ?
C10 P1 Pd1 111.4(3) . . ?
C4 P1 Pd1 111.2(3) . . ?
C33 N1 C29 118.2(6) . . ?
C33 N1 Pd1 119.6(5) . . ?
C29 N1 Pd1 122.2(5) . . ?
C2 C1 P1 114.2(5) . . ?
N4 Pd2 N5 86.1(3) . . ?
N4 Pd2 P3 91.29(19) . . ?
N5 Pd2 P3 177.2(2) . . ?
N4 Pd2 P4 178.8(2) . . ?
N5 Pd2 P4 92.7(2) . . ?
P3 Pd2 P4 89.91(8) . . ?
C23 P2 C17 103.6(3) . . ?
C23 P2 C3 107.7(4) . . ?
C17 P2 C3 104.1(3) . . ?
C23 P2 Pd1 114.0(3) . . ?
C17 P2 Pd1 113.9(2) . . ?
C3 P2 Pd1 112.7(3) . . ?
C35 N2 C34 122.4(7) . . ?
C3 C2 C1 113.3(7) . . ?
C57 P3 C51 105.1(4) . . ?
C57 P3 C95 104.2(4) . . ?
C51 P3 C95 107.0(4) . . ?
C57 P3 Pd2 112.3(3) . . ?
C51 P3 Pd2 111.5(3) . . ?
C95 P3 Pd2 115.9(3) . . ?
C42 N3 C43 123.0(8) . . ?
C2 C3 P2 114.0(5) . . ?
C97 P4 C89 106.7(5) . . ?
C97 P4 C83 104.2(4) . . ?
C89 P4 C83 106.6(5) . . ?
C97 P4 Pd2 115.6(3) . . ?
C89 P4 Pd2 112.4(3) . . ?
C83 P4 Pd2 110.6(4) . . ?
C46 N4 C49 118.2(8) . . ?
C46 N4 Pd2 118.8(6) . . ?
C49 N4 Pd2 122.9(6) . . ?
C9 C4 C5 119.7(9) . . ?
C9 C4 P1 118.4(7) . . ?
C5 C4 P1 121.9(7) . . ?
C63 N5 C67 118.2(7) . . ?
C63 N5 Pd2 119.8(6) . . ?
C67 N5 Pd2 121.9(5) . . ?
C6 C5 C4 121.0(10) . . ?
C69 N6 C68 121.9(8) . . ?
C5 C6 C7 120.2(11) . . ?
C76 N7 C77 120.4(8) . . ?
C6 C7 C8 120.0(10) . . ?
C80 N8 C81 116.8(7) . . ?
C80 N8 Pd1 124.8(5) . . ?
C81 N8 Pd1 118.3(5) . . ?
C7 C8 C9 119.4(11) . . ?
C4 C9 C8 119.4(11) . . ?
C16 C10 C11 118.4(8) . . ?
C16 C10 P1 119.0(7) . . ?
C11 C10 P1 122.6(7) . . ?
C10 C11 C12 119.8(10) . . ?
C13 C12 C11 118.7(10) . . ?
C14 C13 C12 121.7(10) . . ?
C13 C14 C16 120.4(11) . . ?
C14 C16 C10 121.0(9) . . ?
C22 C17 C18 119.3(7) . . ?
C22 C17 P2 121.2(5) . . ?
C18 C17 P2 119.4(6) . . ?
C19 C18 C17 118.5(8) . . ?
C20 C19 C18 121.7(8) . . ?
C21 C20 C19 118.8(8) . . ?
C20 C21 C22 121.1(9) . . ?
C17 C22 C21 120.5(8) . . ?
C24 C23 C28 119.9(7) . . ?
C24 C23 P2 120.7(6) . . ?
C28 C23 P2 118.9(6) . . ?
C23 C24 C25 119.8(8) . . ?
C24 C25 C26 119.6(9) . . ?
C27 C26 C25 120.1(9) . . ?
C26 C27 C28 120.5(9) . . ?
C27 C28 C23 120.2(9) . . ?
N1 C29 C30 122.1(7) . . ?
C29 C30 C31 120.7(6) . . ?
C32 C31 C30 116.4(7) . . ?
C32 C31 C34 122.7(6) . . ?
C30 C31 C34 120.9(6) . . ?
C33 C32 C31 119.3(7) . . ?
N1 C33 C32 123.3(7) . . ?
N2 C34 C31 114.0(6) . . ?
O1 C35 N2 121.7(7) . . ?
O1 C35 C36 121.7(7) . . ?
N2 C35 C36 116.6(7) . . ?
C41 C36 C37 119.8(8) . . ?
C41 C36 C35 123.0(8) . . ?
C37 C36 C35 117.2(7) . . ?
C38 C37 C36 121.2(8) . . ?
C39 C38 C37 117.8(9) . . ?
C39 C38 C42 118.9(9) . . ?
C37 C38 C42 123.3(9) . . ?
C40 C39 C38 122.4(10) . . ?
C39 C40 C41 119.9(10) . . ?
C36 C41 C40 118.9(9) . . ?
O2 C42 N3 122.1(10) . . ?
O2 C42 C38 120.2(12) . . ?
N3 C42 C38 117.7(9) . . ?
N3 C43 C44 115.3(7) . . ?
C50 C44 C45 116.1(8) . . ?
C50 C44 C43 123.4(8) . . ?
C45 C44 C43 120.5(8) . . ?
C46 C45 C44 120.2(8) . . ?
N4 C46 C45 122.7(9) . . ?
N4 C49 C50 121.8(8) . . ?
C49 C50 C44 120.9(9) . . ?
C52 C51 C56 118.7(8) . . ?
C52 C51 P3 120.6(6) . . ?
C56 C51 P3 120.6(6) . . ?
C51 C52 C53 120.1(8) . . ?
C54 C53 C52 120.7(8) . . ?
C53 C54 C55 120.6(9) . . ?
C54 C55 C56 119.4(9) . . ?
C51 C56 C55 120.6(8) . . ?
C62 C57 C58 117.9(9) . . ?
C62 C57 P3 121.6(7) . . ?
C58 C57 P3 120.3(7) . . ?
C59 C58 C57 121.0(9) . . ?
C60 C59 C58 120.6(10) . . ?
C59 C60 C61 119.0(10) . . ?
C62 C61 C60 121.3(10) . . ?
C61 C62 C57 120.2(9) . . ?
N5 C63 C64 122.2(8) . . ?
C65 C64 C63 119.1(8) . . ?
C64 C65 C66 117.4(8) . . ?
C64 C65 C68 118.6(8) . . ?
C66 C65 C68 123.9(8) . . ?
C67 C66 C65 120.3(8) . . ?
N5 C67 C66 122.7(8) . . ?
N6 C68 C65 114.3(7) . . ?
O3 C69 N6 121.6(8) . . ?
O3 C69 C70 121.9(8) . . ?
N6 C69 C70 116.5(7) . . ?
C71 C70 C75 119.6(7) . . ?
C71 C70 C69 120.6(7) . . ?
C75 C70 C69 119.7(7) . . ?
C70 C71 C72 120.0(8) . . ?
C73 C72 C71 119.9(8) . . ?
C73 C72 C76 122.6(8) . . ?
C71 C72 C76 117.5(8) . . ?
C74 C73 C72 119.6(8) . . ?
C75 C74 C73 120.7(8) . . ?
C74 C75 C70 120.1(8) . . ?
O4 C76 N7 122.2(8) . . ?
O4 C76 C72 122.5(8) . . ?
N7 C76 C72 115.2(8) . . ?
N7 C77 C78 115.2(7) . . ?
C79 C78 C82 116.6(8) . . ?
C79 C78 C77 124.4(7) . . ?
C82 C78 C77 118.9(7) . . ?
C78 C79 C80 120.4(7) . . ?
N8 C80 C79 123.0(7) . . ?
N8 C81 C82 122.7(8) . . ?
C78 C82 C81 120.3(8) . . ?
C84 C83 C88 120.0(10) . . ?
C84 C83 P4 120.0(7) . . ?
C88 C83 P4 119.9(8) . . ?
C85 C84 C83 118.7(11) . . ?
C86 C85 C84 120.4(12) . . ?
C87 C86 C85 121.3(12) . . ?
C86 C87 C88 120.6(13) . . ?
C87 C88 C83 118.7(11) . . ?
C94 C89 C90 119.2(9) . . ?
C94 C89 P4 121.8(8) . . ?
C90 C89 P4 119.0(7) . . ?
C91 C90 C89 119.9(10) . . ?
C92 C91 C90 123.0(12) . . ?
C91 C92 C93 117.2(12) . . ?
C94 C93 C92 121.0(11) . . ?
C93 C94 C89 119.5(11) . . ?
C96 C95 P3 115.0(6) . . ?
C95 C96 C97 114.3(8) . . ?
C96 C97 P4 114.4(6) . . ?
O1SA S1SA O2SA 117.0(5) . . ?
O1SA S1SA O3SA 114.0(6) . . ?
O2SA S1SA O3SA 107.8(5) . . ?
O1SA S1SA C1SA 109.8(7) . . ?
O2SA S1SA C1SA 107.8(7) . . ?
O3SA S1SA C1SA 98.8(8) . . ?
F3SA C1SA F2SA 104.8(15) . . ?
F3SA C1SA F1SA 110.7(16) . . ?
F2SA C1SA F1SA 106.8(15) . . ?
F3SA C1SA S1SA 107.1(14) . . ?
F2SA C1SA S1SA 115.2(13) . . ?
F1SA C1SA S1SA 112.0(13) . . ?
O3SB S1SB O2SB 132.7(9) . . ?
O3SB S1SB O1SB 92.5(10) . . ?
O2SB S1SB O1SB 103.8(7) . . ?
O3SB S1SB C1SB 110.0(9) . . ?
O2SB S1SB C1SB 110.4(6) . . ?
O1SB S1SB C1SB 99.7(8) . . ?
F3SB C1SB F2SB 102.1(14) . . ?
F3SB C1SB F1SB 100.5(13) . . ?
F2SB C1SB F1SB 107.3(12) . . ?
F3SB C1SB S1SB 115.3(13) . . ?
F2SB C1SB S1SB 114.7(11) . . ?
F1SB C1SB S1SB 115.2(10) . . ?
O2SC S1SC O1SC 125.0(6) . . ?
O2SC S1SC O3SC 104.6(7) . . ?
O1SC S1SC O3SC 109.4(7) . . ?
O2SC S1SC C1SC 107.8(6) . . ?
O1SC S1SC C1SC 107.8(5) . . ?
O3SC S1SC C1SC 99.2(9) . . ?
F3SC C1SC F1SC 111.0(12) . . ?
F3SC C1SC F2SC 91.7(12) . . ?
F1SC C1SC F2SC 98.5(13) . . ?
F3SC C1SC S1SC 119.8(10) . . ?
F1SC C1SC S1SC 120.3(9) . . ?
F2SC C1SC S1SC 108.8(11) . . ?
O2SD S1SD O1SD 113.1(5) . . ?
O2SD S1SD O3SD 119.1(5) . . ?
O1SD S1SD O3SD 111.8(4) . . ?
O2SD S1SD C1SD 102.3(5) . . ?
O1SD S1SD C1SD 105.2(4) . . ?
O3SD S1SD C1SD 103.3(5) . . ?
F1SD C1SD F2SD 109.8(9) . . ?
F1SD C1SD F3SD 106.1(8) . . ?
F2SD C1SD F3SD 102.2(9) . . ?
F1SD C1SD S1SD 115.0(7) . . ?
F2SD C1SD S1SD 111.7(7) . . ?
F3SD C1SD S1SD 111.2(7) . . ?
O1IS C1IS C2IS 114.4(8) . . ?
O1IS C1IS C3IS 114.4(8) . . ?
C2IS C1IS C3IS 114(2) . . ?
O1IT C1IT C3IT 115.1(9) . . ?
O1IT C1IT C2IT 114.4(9) . . ?
C3IT C1IT C2IT 92(3) . . ?
O1IT C1IT O4W 171(2) . . ?
C3IT C1IT O4W 61.6(18) . . ?
C2IT C1IT O4W 75(2) . . ?
C1IT C3IT O4W 64.8(18) . . ?
C3IT O4W C1IT 53.7(11) . . ?
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 N1 2.094(6) . ?
Pd1 N8 2.115(6) . ?
Pd1 P2 2.264(2) . ?
Pd1 P1 2.273(2) . ?
P1 C1 1.804(8) . ?
P1 C10 1.804(8) . ?
P1 C4 1.808(9) . ?
N1 C33 1.332(9) . ?
N1 C29 1.335(9) . ?
O1 C35 1.237(9) . ?
C1 C2 1.532(11) . ?
Pd2 N4 2.087(7) . ?
Pd2 N5 2.097(7) . ?
Pd2 P3 2.269(2) . ?
Pd2 P4 2.270(2) . ?
P2 C23 1.802(8) . ?
P2 C17 1.811(7) . ?
P2 C3 1.816(7) . ?
N2 C35 1.331(10) . ?
N2 C34 1.467(10) . ?
C2 C3 1.514(11) . ?
O2 C42 1.221(11) . ?
P3 C57 1.801(9) . ?
P3 C51 1.806(8) . ?
P3 C95 1.833(8) . ?
O3 C69 1.228(9) . ?
N3 C42 1.335(14) . ?
N3 C43 1.429(11) . ?
P4 C97 1.807(9) . ?
P4 C89 1.813(10) . ?
P4 C83 1.828(10) . ?
N4 C46 1.329(11) . ?
N4 C49 1.331(10) . ?
O4 C76 1.220(11) . ?
C4 C9 1.363(13) . ?
C4 C5 1.377(12) . ?
N5 C63 1.330(11) . ?
N5 C67 1.340(10) . ?
C5 C6 1.351(14) . ?
N6 C69 1.339(10) . ?
N6 C68 1.453(10) . ?
C6 C7 1.366(16) . ?
N7 C76 1.375(11) . ?
N7 C77 1.439(10) . ?
C7 C8 1.374(17) . ?
N8 C80 1.323(9) . ?
N8 C81 1.326(10) . ?
C8 C9 1.403(14) . ?
C10 C16 1.382(12) . ?
C10 C11 1.388(11) . ?
C11 C12 1.400(13) . ?
C12 C13 1.389(16) . ?
C13 C14 1.310(15) . ?
C14 C16 1.381(13) . ?
C17 C22 1.378(11) . ?
C17 C18 1.407(10) . ?
C18 C19 1.397(11) . ?
C19 C20 1.376(14) . ?
C20 C21 1.368(13) . ?
C21 C22 1.387(12) . ?
C23 C24 1.384(11) . ?
C23 C28 1.394(11) . ?
C24 C25 1.388(12) . ?
C25 C26 1.407(14) . ?
C26 C27 1.365(14) . ?
C27 C28 1.377(12) . ?
C29 C30 1.351(10) . ?
C30 C31 1.399(10) . ?
C31 C32 1.394(9) . ?
C31 C34 1.496(10) . ?
C32 C33 1.359(10) . ?
C35 C36 1.481(11) . ?
C36 C41 1.367(12) . ?
C36 C37 1.394(11) . ?
C37 C38 1.386(11) . ?
C38 C39 1.370(14) . ?
C38 C42 1.480(13) . ?
C39 C40 1.352(15) . ?
C40 C41 1.408(14) . ?
C43 C44 1.517(12) . ?
C44 C50 1.383(12) . ?
C44 C45 1.388(12) . ?
C45 C46 1.365(13) . ?
C49 C50 1.371(13) . ?
C51 C52 1.377(10) . ?
C51 C56 1.386(11) . ?
C52 C53 1.392(12) . ?
C53 C54 1.346(13) . ?
C54 C55 1.372(13) . ?
C55 C56 1.389(13) . ?
C57 C62 1.384(12) . ?
C57 C58 1.394(12) . ?
C58 C59 1.365(14) . ?
C59 C60 1.359(14) . ?
C60 C61 1.378(15) . ?
C61 C62 1.361(14) . ?
C63 C64 1.403(12) . ?
C64 C65 1.383(12) . ?
C65 C66 1.385(11) . ?
C65 C68 1.502(12) . ?
C66 C67 1.364(11) . ?
C69 C70 1.489(11) . ?
C70 C71 1.380(11) . ?
C70 C75 1.396(11) . ?
C71 C72 1.389(11) . ?
C72 C73 1.388(12) . ?
C72 C76 1.508(11) . ?
C73 C74 1.381(12) . ?
C74 C75 1.365(11) . ?
C77 C78 1.506(11) . ?
C78 C79 1.356(11) . ?
C78 C82 1.370(11) . ?
C79 C80 1.379(11) . ?
C81 C82 1.376(13) . ?
C83 C84 1.378(14) . ?
C83 C88 1.388(13) . ?
C84 C85 1.378(14) . ?
C85 C86 1.341(16) . ?
C86 C87 1.341(17) . ?
C87 C88 1.368(16) . ?
C89 C94 1.393(13) . ?
C89 C90 1.415(11) . ?
C90 C91 1.362(14) . ?
C91 C92 1.341(16) . ?
C92 C93 1.458(18) . ?
C93 C94 1.364(17) . ?
C95 C96 1.471(13) . ?
C96 C97 1.555(13) . ?
S1SA O1SA 1.381(8) . ?
S1SA O2SA 1.385(7) . ?
S1SA O3SA 1.540(10) . ?
S1SA C1SA 1.746(19) . ?
C1SA F3SA 1.305(19) . ?
C1SA F2SA 1.310(18) . ?
C1SA F1SA 1.377(19) . ?
S1SB O3SB 1.276(16) . ?
S1SB O2SB 1.390(8) . ?
S1SB O1SB 1.399(13) . ?
S1SB C1SB 1.696(15) . ?
C1SB F3SB 1.250(17) . ?
C1SB F2SB 1.308(15) . ?
C1SB F1SB 1.312(14) . ?
S1SC O2SC 1.356(8) . ?
S1SC O1SC 1.371(6) . ?
S1SC O3SC 1.443(13) . ?
S1SC C1SC 1.710(13) . ?
C1SC F3SC 1.266(14) . ?
C1SC F1SC 1.293(12) . ?
C1SC F2SC 1.414(19) . ?
S1SD O2SD 1.393(9) . ?
S1SD O1SD 1.428(6) . ?
S1SD O3SD 1.448(8) . ?
S1SD C1SD 1.756(10) . ?
F1SD C1SD 1.314(10) . ?
C1SD F2SD 1.337(12) . ?
C1SD F3SD 1.354(11) . ?
C1IS O1IS 1.431(5) . ?
C1IS C2IS 1.529(5) . ?
C1IS C3IS 1.531(5) . ?
O1IT C1IT 1.428(5) . ?
C1IT C3IT 1.527(5) . ?
C1IT C2IT 1.532(5) . ?
C1IT O4W 1.71(4) . ?
C3IT O4W 1.67(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Pd1 P1 C1 172(41) . . . . ?
N8 Pd1 P1 C1 -132.1(3) . . . . ?
P2 Pd1 P1 C1 45.4(3) . . . . ?
N1 Pd1 P1 C10 49(7) . . . . ?
N8 Pd1 P1 C10 104.9(3) . . . . ?
P2 Pd1 P1 C10 -77.5(3) . . . . ?
N1 Pd1 P1 C4 -70(7) . . . . ?
N8 Pd1 P1 C4 -14.3(4) . . . . ?
P2 Pd1 P1 C4 163.2(3) . . . . ?
N8 Pd1 N1 C33 -84.6(6) . . . . ?
P2 Pd1 N1 C33 97.9(6) . . . . ?
P1 Pd1 N1 C33 -29(8) . . . . ?
N8 Pd1 N1 C29 96.1(6) . . . . ?
P2 Pd1 N1 C29 -81.4(6) . . . . ?
P1 Pd1 N1 C29 152(7) . . . . ?
C10 P1 C1 C2 64.2(7) . . . . ?
C4 P1 C1 C2 177.6(6) . . . . ?
Pd1 P1 C1 C2 -60.6(6) . . . . ?
N1 Pd1 P2 C23 -102.4(3) . . . . ?
N8 Pd1 P2 C23 -157(3) . . . . ?
P1 Pd1 P2 C23 76.5(3) . . . . ?
N1 Pd1 P2 C17 16.2(3) . . . . ?
N8 Pd1 P2 C17 -39(3) . . . . ?
P1 Pd1 P2 C17 -164.9(3) . . . . ?
N1 Pd1 P2 C3 134.5(3) . . . . ?
N8 Pd1 P2 C3 80(3) . . . . ?
P1 Pd1 P2 C3 -46.6(3) . . . . ?
P1 C1 C2 C3 68.9(8) . . . . ?
N4 Pd2 P3 C57 -21.0(3) . . . . ?
N5 Pd2 P3 C57 -43(4) . . . . ?
P4 Pd2 P3 C57 158.9(3) . . . . ?
N4 Pd2 P3 C51 96.8(3) . . . . ?
N5 Pd2 P3 C51 75(4) . . . . ?
P4 Pd2 P3 C51 -83.3(3) . . . . ?
N4 Pd2 P3 C95 -140.6(4) . . . . ?
N5 Pd2 P3 C95 -162(4) . . . . ?
P4 Pd2 P3 C95 39.3(4) . . . . ?
C1 C2 C3 P2 -72.1(8) . . . . ?
C23 P2 C3 C2 -60.8(7) . . . . ?
C17 P2 C3 C2 -170.3(6) . . . . ?
Pd1 P2 C3 C2 65.8(6) . . . . ?
N4 Pd2 P4 C97 134(9) . . . . ?
N5 Pd2 P4 C97 140.7(4) . . . . ?
P3 Pd2 P4 C97 -40.4(4) . . . . ?
N4 Pd2 P4 C89 -103(9) . . . . ?
N5 Pd2 P4 C89 -96.5(4) . . . . ?
P3 Pd2 P4 C89 82.5(3) . . . . ?
N4 Pd2 P4 C83 16(9) . . . . ?
N5 Pd2 P4 C83 22.6(4) . . . . ?
P3 Pd2 P4 C83 -158.4(3) . . . . ?
N5 Pd2 N4 C46 -93.0(7) . . . . ?
P3 Pd2 N4 C46 88.1(7) . . . . ?
P4 Pd2 N4 C46 -87(9) . . . . ?
N5 Pd2 N4 C49 90.9(8) . . . . ?
P3 Pd2 N4 C49 -88.0(8) . . . . ?
P4 Pd2 N4 C49 97(9) . . . . ?
C1 P1 C4 C9 54.7(8) . . . . ?
C10 P1 C4 C9 168.8(8) . . . . ?
Pd1 P1 C4 C9 -69.4(8) . . . . ?
C1 P1 C4 C5 -128.9(8) . . . . ?
C10 P1 C4 C5 -14.8(9) . . . . ?
Pd1 P1 C4 C5 107.0(7) . . . . ?
N4 Pd2 N5 C63 96.8(7) . . . . ?
P3 Pd2 N5 C63 119(4) . . . . ?
P4 Pd2 N5 C63 -83.0(7) . . . . ?
N4 Pd2 N5 C67 -86.5(7) . . . . ?
P3 Pd2 N5 C67 -65(4) . . . . ?
P4 Pd2 N5 C67 93.6(6) . . . . ?
C9 C4 C5 C6 -1.4(14) . . . . ?
P1 C4 C5 C6 -177.8(8) . . . . ?
C4 C5 C6 C7 5.3(16) . . . . ?
C5 C6 C7 C8 -4.2(18) . . . . ?
N1 Pd1 N8 C80 103.7(6) . . . . ?
P2 Pd1 N8 C80 159(3) . . . . ?
P1 Pd1 N8 C80 -75.2(6) . . . . ?
N1 Pd1 N8 C81 -80.3(7) . . . . ?
P2 Pd1 N8 C81 -25(4) . . . . ?
P1 Pd1 N8 C81 100.9(7) . . . . ?
C6 C7 C8 C9 -0.7(19) . . . . ?
C5 C4 C9 C8 -3.5(15) . . . . ?
P1 C4 C9 C8 173.0(9) . . . . ?
C7 C8 C9 C4 4.5(18) . . . . ?
C1 P1 C10 C16 -159.7(7) . . . . ?
C4 P1 C10 C16 88.8(8) . . . . ?
Pd1 P1 C10 C16 -33.0(8) . . . . ?
C1 P1 C10 C11 18.2(8) . . . . ?
C4 P1 C10 C11 -93.4(8) . . . . ?
Pd1 P1 C10 C11 144.9(6) . . . . ?
C16 C10 C11 C12 0.8(13) . . . . ?
P1 C10 C11 C12 -177.1(7) . . . . ?
C10 C11 C12 C13 -2.3(14) . . . . ?
C11 C12 C13 C14 1.6(17) . . . . ?
C12 C13 C14 C16 0.6(19) . . . . ?
C13 C14 C16 C10 -2.2(18) . . . . ?
C11 C10 C16 C14 1.5(15) . . . . ?
P1 C10 C16 C14 179.4(8) . . . . ?
C23 P2 C17 C22 36.9(8) . . . . ?
C3 P2 C17 C22 149.4(7) . . . . ?
Pd1 P2 C17 C22 -87.5(7) . . . . ?
C23 P2 C17 C18 -146.3(6) . . . . ?
C3 P2 C17 C18 -33.7(7) . . . . ?
Pd1 P2 C17 C18 89.3(6) . . . . ?
C22 C17 C18 C19 -2.7(12) . . . . ?
P2 C17 C18 C19 -179.6(7) . . . . ?
C17 C18 C19 C20 1.8(14) . . . . ?
C18 C19 C20 C21 0.7(15) . . . . ?
C19 C20 C21 C22 -2.3(15) . . . . ?
C18 C17 C22 C21 1.2(13) . . . . ?
P2 C17 C22 C21 178.0(7) . . . . ?
C20 C21 C22 C17 1.4(15) . . . . ?
C17 P2 C23 C24 81.9(7) . . . . ?
C3 P2 C23 C24 -28.0(7) . . . . ?
Pd1 P2 C23 C24 -153.8(6) . . . . ?
C17 P2 C23 C28 -90.6(7) . . . . ?
C3 P2 C23 C28 159.5(6) . . . . ?
Pd1 P2 C23 C28 33.7(7) . . . . ?
C28 C23 C24 C25 -0.4(12) . . . . ?
P2 C23 C24 C25 -172.8(6) . . . . ?
C23 C24 C25 C26 1.0(13) . . . . ?
C24 C25 C26 C27 -0.5(14) . . . . ?
C25 C26 C27 C28 -0.5(16) . . . . ?
C26 C27 C28 C23 1.2(15) . . . . ?
C24 C23 C28 C27 -0.7(13) . . . . ?
P2 C23 C28 C27 171.9(7) . . . . ?
C33 N1 C29 C30 -2.0(11) . . . . ?
Pd1 N1 C29 C30 177.3(6) . . . . ?
N1 C29 C30 C31 0.9(12) . . . . ?
C29 C30 C31 C32 0.0(11) . . . . ?
C29 C30 C31 C34 178.9(7) . . . . ?
C30 C31 C32 C33 0.1(11) . . . . ?
C34 C31 C32 C33 -178.7(7) . . . . ?
C29 N1 C33 C32 2.2(12) . . . . ?
Pd1 N1 C33 C32 -177.1(6) . . . . ?
C31 C32 C33 N1 -1.3(12) . . . . ?
C35 N2 C34 C31 89.7(9) . . . . ?
C32 C31 C34 N2 -33.3(11) . . . . ?
C30 C31 C34 N2 147.9(7) . . . . ?
C34 N2 C35 O1 -5.6(12) . . . . ?
C34 N2 C35 C36 177.3(7) . . . . ?
O1 C35 C36 C41 157.7(9) . . . . ?
N2 C35 C36 C41 -25.2(12) . . . . ?
O1 C35 C36 C37 -21.1(12) . . . . ?
N2 C35 C36 C37 156.0(7) . . . . ?
C41 C36 C37 C38 1.6(13) . . . . ?
C35 C36 C37 C38 -179.6(7) . . . . ?
C36 C37 C38 C39 0.3(13) . . . . ?
C36 C37 C38 C42 176.8(8) . . . . ?
C37 C38 C39 C40 -0.5(17) . . . . ?
C42 C38 C39 C40 -177.1(11) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C37 C36 C41 C40 -3.2(15) . . . . ?
C35 C36 C41 C40 178.0(10) . . . . ?
C39 C40 C41 C36 3.0(19) . . . . ?
C43 N3 C42 O2 1.8(16) . . . . ?
C43 N3 C42 C38 -175.5(8) . . . . ?
C39 C38 C42 O2 22.8(15) . . . . ?
C37 C38 C42 O2 -153.6(10) . . . . ?
C39 C38 C42 N3 -159.8(10) . . . . ?
C37 C38 C42 N3 23.7(14) . . . . ?
C42 N3 C43 C44 98.3(11) . . . . ?
N3 C43 C44 C50 3.7(15) . . . . ?
N3 C43 C44 C45 -175.6(10) . . . . ?
C50 C44 C45 C46 0.0(16) . . . . ?
C43 C44 C45 C46 179.3(10) . . . . ?
C49 N4 C46 C45 -3.8(15) . . . . ?
Pd2 N4 C46 C45 179.9(8) . . . . ?
C44 C45 C46 N4 3.0(17) . . . . ?
C46 N4 C49 C50 1.6(15) . . . . ?
Pd2 N4 C49 C50 177.7(8) . . . . ?
N4 C49 C50 C44 1.4(18) . . . . ?
C45 C44 C50 C49 -2.1(16) . . . . ?
C43 C44 C50 C49 178.6(10) . . . . ?
C57 P3 C51 C52 107.8(7) . . . . ?
C95 P3 C51 C52 -141.8(7) . . . . ?
Pd2 P3 C51 C52 -14.2(7) . . . . ?
C57 P3 C51 C56 -68.4(8) . . . . ?
C95 P3 C51 C56 42.0(8) . . . . ?
Pd2 P3 C51 C56 169.7(6) . . . . ?
C56 C51 C52 C53 -1.1(12) . . . . ?
P3 C51 C52 C53 -177.4(6) . . . . ?
C51 C52 C53 C54 -0.1(14) . . . . ?
C52 C53 C54 C55 2.1(15) . . . . ?
C53 C54 C55 C56 -2.7(17) . . . . ?
C52 C51 C56 C55 0.5(14) . . . . ?
P3 C51 C56 C55 176.7(8) . . . . ?
C54 C55 C56 C51 1.5(16) . . . . ?
C51 P3 C57 C62 -27.5(9) . . . . ?
C95 P3 C57 C62 -139.8(8) . . . . ?
Pd2 P3 C57 C62 94.0(8) . . . . ?
C51 P3 C57 C58 156.2(8) . . . . ?
C95 P3 C57 C58 43.9(9) . . . . ?
Pd2 P3 C57 C58 -82.3(8) . . . . ?
C62 C57 C58 C59 0.8(16) . . . . ?
P3 C57 C58 C59 177.2(9) . . . . ?
C57 C58 C59 C60 -1.3(19) . . . . ?
C58 C59 C60 C61 0(2) . . . . ?
C59 C60 C61 C62 1(2) . . . . ?
C60 C61 C62 C57 -2(2) . . . . ?
C58 C57 C62 C61 0.6(16) . . . . ?
P3 C57 C62 C61 -175.8(10) . . . . ?
C67 N5 C63 C64 1.5(14) . . . . ?
Pd2 N5 C63 C64 178.3(8) . . . . ?
N5 C63 C64 C65 -3.0(16) . . . . ?
C63 C64 C65 C66 3.3(14) . . . . ?
C63 C64 C65 C68 -178.6(9) . . . . ?
C64 C65 C66 C67 -2.3(13) . . . . ?
C68 C65 C66 C67 179.7(9) . . . . ?
C63 N5 C67 C66 -0.5(13) . . . . ?
Pd2 N5 C67 C66 -177.2(6) . . . . ?
C65 C66 C67 N5 0.9(13) . . . . ?
C69 N6 C68 C65 -84.6(10) . . . . ?
C64 C65 C68 N6 169.6(9) . . . . ?
C66 C65 C68 N6 -12.4(14) . . . . ?
C68 N6 C69 O3 -0.1(12) . . . . ?
C68 N6 C69 C70 -179.1(7) . . . . ?
O3 C69 C70 C71 137.7(8) . . . . ?
N6 C69 C70 C71 -43.3(11) . . . . ?
O3 C69 C70 C75 -41.6(11) . . . . ?
N6 C69 C70 C75 137.4(8) . . . . ?
C75 C70 C71 C72 1.6(12) . . . . ?
C69 C70 C71 C72 -177.7(7) . . . . ?
C70 C71 C72 C73 -1.1(13) . . . . ?
C70 C71 C72 C76 -179.6(8) . . . . ?
C71 C72 C73 C74 -1.0(13) . . . . ?
C76 C72 C73 C74 177.3(8) . . . . ?
C72 C73 C74 C75 2.7(14) . . . . ?
C73 C74 C75 C70 -2.1(14) . . . . ?
C71 C70 C75 C74 0.0(13) . . . . ?
C69 C70 C75 C74 179.3(8) . . . . ?
C77 N7 C76 O4 6.2(12) . . . . ?
C77 N7 C76 C72 -175.8(7) . . . . ?
C73 C72 C76 O4 -141.1(9) . . . . ?
C71 C72 C76 O4 37.3(12) . . . . ?
C73 C72 C76 N7 40.9(11) . . . . ?
C71 C72 C76 N7 -140.7(8) . . . . ?
C76 N7 C77 C78 -86.4(10) . . . . ?
N7 C77 C78 C79 10.5(13) . . . . ?
N7 C77 C78 C82 -167.1(9) . . . . ?
C82 C78 C79 C80 3.4(13) . . . . ?
C77 C78 C79 C80 -174.2(8) . . . . ?
C81 N8 C80 C79 -1.1(12) . . . . ?
Pd1 N8 C80 C79 175.1(6) . . . . ?
C78 C79 C80 N8 -2.8(13) . . . . ?
C80 N8 C81 C82 4.2(14) . . . . ?
Pd1 N8 C81 C82 -172.2(8) . . . . ?
C79 C78 C82 C81 -0.4(15) . . . . ?
C77 C78 C82 C81 177.4(9) . . . . ?
N8 C81 C82 C78 -3.5(17) . . . . ?
C97 P4 C83 C84 -41.5(11) . . . . ?
C89 P4 C83 C84 -154.1(9) . . . . ?
Pd2 P4 C83 C84 83.4(9) . . . . ?
C97 P4 C83 C88 142.5(10) . . . . ?
C89 P4 C83 C88 29.9(11) . . . . ?
Pd2 P4 C83 C88 -92.6(10) . . . . ?
C88 C83 C84 C85 -1.5(18) . . . . ?
P4 C83 C84 C85 -177.6(10) . . . . ?
C83 C84 C85 C86 3(2) . . . . ?
C84 C85 C86 C87 -1(2) . . . . ?
C85 C86 C87 C88 -3(2) . . . . ?
C86 C87 C88 C83 5(2) . . . . ?
C84 C83 C88 C87 -2.4(19) . . . . ?
P4 C83 C88 C87 173.6(10) . . . . ?
C97 P4 C89 C94 -15.5(10) . . . . ?
C83 P4 C89 C94 95.4(9) . . . . ?
Pd2 P4 C89 C94 -143.3(8) . . . . ?
C97 P4 C89 C90 165.5(7) . . . . ?
C83 P4 C89 C90 -83.6(8) . . . . ?
Pd2 P4 C89 C90 37.7(8) . . . . ?
C94 C89 C90 C91 -2.3(15) . . . . ?
P4 C89 C90 C91 176.8(8) . . . . ?
C89 C90 C91 C92 4.8(18) . . . . ?
C90 C91 C92 C93 -4(2) . . . . ?
C91 C92 C93 C94 1(2) . . . . ?
C92 C93 C94 C89 1.5(19) . . . . ?
C90 C89 C94 C93 -0.8(16) . . . . ?
P4 C89 C94 C93 -179.8(9) . . . . ?
C57 P3 C95 C96 177.5(7) . . . . ?
C51 P3 C95 C96 66.5(8) . . . . ?
Pd2 P3 C95 C96 -58.5(8) . . . . ?
P3 C95 C96 C97 69.7(9) . . . . ?
C95 C96 C97 P4 -70.3(10) . . . . ?
C89 P4 C97 C96 -67.0(8) . . . . ?
C83 P4 C97 C96 -179.6(8) . . . . ?
Pd2 P4 C97 C96 58.8(9) . . . . ?
O1SA S1SA C1SA F3SA 62.4(14) . . . . ?
O2SA S1SA C1SA F3SA -66.2(14) . . . . ?
O3SA S1SA C1SA F3SA -178.1(12) . . . . ?
O1SA S1SA C1SA F2SA 178.4(12) . . . . ?
O2SA S1SA C1SA F2SA 49.9(15) . . . . ?
O3SA S1SA C1SA F2SA -62.1(14) . . . . ?
O1SA S1SA C1SA F1SA -59.2(15) . . . . ?
O2SA S1SA C1SA F1SA 172.2(12) . . . . ?
O3SA S1SA C1SA F1SA 60.2(14) . . . . ?
O3SB S1SB C1SB F3SB 86.8(16) . . . . ?
O2SB S1SB C1SB F3SB -68.1(15) . . . . ?
O1SB S1SB C1SB F3SB -176.9(14) . . . . ?
O3SB S1SB C1SB F2SB -154.9(13) . . . . ?
O2SB S1SB C1SB F2SB 50.2(13) . . . . ?
O1SB S1SB C1SB F2SB -58.6(13) . . . . ?
O3SB S1SB C1SB F1SB -29.6(15) . . . . ?
O2SB S1SB C1SB F1SB 175.5(10) . . . . ?
O1SB S1SB C1SB F1SB 66.7(13) . . . . ?
O2SC S1SC C1SC F3SC 175.0(14) . . . . ?
O1SC S1SC C1SC F3SC 37.7(17) . . . . ?
O3SC S1SC C1SC F3SC -76.2(16) . . . . ?
O2SC S1SC C1SC F1SC -40.6(17) . . . . ?
O1SC S1SC C1SC F1SC -178.0(14) . . . . ?
O3SC S1SC C1SC F1SC 68.1(16) . . . . ?
O2SC S1SC C1SC F2SC 71.7(11) . . . . ?
O1SC S1SC C1SC F2SC -65.7(11) . . . . ?
O3SC S1SC C1SC F2SC -179.6(11) . . . . ?
O2SD S1SD C1SD F1SD -56.1(9) . . . . ?
O1SD S1SD C1SD F1SD -174.5(7) . . . . ?
O3SD S1SD C1SD F1SD 68.1(9) . . . . ?
O2SD S1SD C1SD F2SD 178.0(8) . . . . ?
O1SD S1SD C1SD F2SD 59.6(8) . . . . ?
O3SD S1SD C1SD F2SD -57.8(9) . . . . ?
O2SD S1SD C1SD F3SD 64.5(8) . . . . ?
O1SD S1SD C1SD F3SD -53.9(8) . . . . ?
O3SD S1SD C1SD F3SD -171.3(7) . . . . ?
O1IT C1IT C3IT O4W 170(2) . . . . ?
C2IT C1IT C3IT O4W -71(2) . . . . ?
O1IT C1IT O4W C3IT -71(13) . . . . ?
C2IT C1IT O4W C3IT 101(3) . . . . ?
