#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/16/7101621.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_7101621
loop_
_publ_author_name
'Agostinho, Magno'
'Braunstein, Pierre'
_publ_section_title
;
 Structurally characterized intermediates in the stepwise insertion of
 CO-ethylene or CO-methyl acrylate into the metal-carbon bond of Pd(II)
 complexes stabilized by (phosphinomethyl)oxazoline ligands.
;
_journal_issue                   1
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              58
_journal_page_last               60
_journal_paper_doi               10.1039/b613865a
_journal_year                    2007
_chemical_formula_moiety         'C18 H19 F3 N O4 P Pd S'
_chemical_formula_sum            'C18 H19 F3 N O4 P Pd S'
_chemical_formula_weight         539.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.1200(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.4710(2)
_cell_length_b                   13.1780(2)
_cell_length_c                   29.3020(3)
_cell_measurement_reflns_used    18453
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     6447.36(14)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'π scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            33223
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         18821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1518
_reflns_number_gt                9279
_reflns_number_total             18821
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613865a.txt
_cod_data_source_block           shelxl_1
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7101621
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
Pd1 Pd 0.63101(2) 0.44695(3) 0.083432(12) 0.03269(11) Uani 1 1 d
Pd2 Pd 0.18990(2) 0.96267(3) 0.081768(12) 0.03120(11) Uani 1 1 d
Pd3 Pd 0.46944(2) 0.05039(3) 0.238463(13) 0.03616(12) Uani 1 1 d
S1 S 0.67421(7) 0.54160(11) -0.01031(4) 0.0374(3) Uani 1 1 d
S2 S 0.14000(8) 1.09062(12) 0.16537(5) 0.0456(4) Uani 1 1 d
S3 S 0.50651(7) -0.06948(10) 0.14796(4) 0.0367(3) Uani 1 1 d
P1 P 0.60833(7) 0.35104(10) 0.13824(4) 0.0318(3) Uani 1 1 d
P2 P 0.20923(7) 0.84387(10) 0.03499(4) 0.0284(3) Uani 1 1 d
P3 P 0.44606(8) 0.15864(10) 0.28874(4) 0.0356(3) Uani 1 1 d
F1 F 0.81276(19) 0.5908(3) 0.04932(12) 0.0843(12) Uani 1 1 d
F2 F 0.80145(18) 0.6219(3) -0.02465(12) 0.0876(13) Uani 1 1 d
F3 F 0.7433(2) 0.7178(3) 0.01385(14) 0.0857(12) Uani 1 1 d
F4 F 0.0188(3) 1.1914(4) 0.17463(16) 0.142(2) Uani 1 1 d
F5 F 0.0087(2) 1.1396(5) 0.10379(18) 0.154(3) Uani 1 1 d
F6 F 0.0809(3) 1.2654(4) 0.13178(17) 0.1209(18) Uani 1 1 d
F7 F 0.5707(2) -0.2455(3) 0.17655(14) 0.0890(12) Uani 1 1 d
F8 F 0.6478(2) -0.1201(3) 0.20434(13) 0.0848(12) Uani 1 1 d
F9 F 0.6273(2) -0.1639(3) 0.13199(12) 0.0810(12) Uani 1 1 d
O1 O 0.4717(2) 0.2105(3) 0.02267(12) 0.0478(9) Uani 1 1 d
O2 O 0.6401(2) 0.5530(3) 0.02924(12) 0.0484(10) Uani 1 1 d
O3 O 0.7047(2) 0.4429(3) -0.01458(13) 0.0571(11) Uani 1 1 d
O4 O 0.6265(2) 0.5882(3) -0.05319(12) 0.0550(11) Uani 1 1 d
O5 O 0.3401(2) 0.7327(3) 0.15981(11) 0.0443(9) Uani 1 1 d
O6 O 0.1762(2) 1.0854(3) 0.12712(12) 0.0484(10) Uani 1 1 d
O7 O 0.1893(3) 1.1441(4) 0.20573(14) 0.0975(17) Uani 1 1 d
O8 O 0.1084(3) 1.0001(4) 0.17636(17) 0.0880(15) Uani 1 1 d
O9 O 0.3182(2) 0.2853(3) 0.16597(12) 0.0493(10) Uani 1 1 d
O10 O 0.4787(2) -0.0699(3) 0.18958(13) 0.0619(12) Uani 1 1 d
O11 O 0.4548(2) -0.1203(3) 0.10800(12) 0.0631(11) Uani 1 1 d
O12 O 0.5398(2) 0.0235(3) 0.13827(14) 0.0597(11) Uani 1 1 d
N1 N 0.5570(2) 0.3418(3) 0.03471(12) 0.0345(10) Uani 1 1 d
N2 N 0.2601(2) 0.8693(3) 0.13757(12) 0.0333(10) Uani 1 1 d
N3 N 0.3938(2) 0.1461(3) 0.18493(13) 0.0355(10) Uani 1 1 d
C1 C 0.5303(3) 0.3282(5) -0.01775(16) 0.0496(15) Uani 1 1 d
H1A H 0.5760 0.3102 -0.0297 0.060 Uiso 1 1 calc
H1B H 0.5047 0.3907 -0.0340 0.060 Uiso 1 1 calc
C2 C 0.4704(3) 0.2416(5) -0.02556(18) 0.0575(17) Uani 1 1 d
H2A H 0.4163 0.2647 -0.0441 0.069 Uiso 1 1 calc
H2B H 0.4866 0.1848 -0.0428 0.069 Uiso 1 1 calc
C3 C 0.5211(3) 0.2744(4) 0.05231(17) 0.0386(12) Uani 1 1 d
C4 C 0.5302(3) 0.2642(4) 0.10380(16) 0.0394(12) Uani 1 1 d
H4A H 0.5448 0.1934 0.1140 0.047 Uiso 1 1 calc
H4B H 0.4787 0.2801 0.1099 0.047 Uiso 1 1 calc
C5 C 0.6877(3) 0.2716(4) 0.17480(16) 0.0378(12) Uani 1 1 d
C6 C 0.7670(3) 0.2918(4) 0.17769(17) 0.0441(13) Uani 1 1 d
H6 H 0.7804 0.3460 0.1601 0.053 Uiso 1 1 calc
C7 C 0.8264(3) 0.2305(5) 0.2071(2) 0.0630(17) Uani 1 1 d
H7 H 0.8812 0.2437 0.2101 0.076 Uiso 1 1 calc
C8 C 0.8062(4) 0.1517(5) 0.2314(2) 0.0659(18) Uani 1 1 d
H8 H 0.8475 0.1112 0.2515 0.079 Uiso 1 1 calc
C9 C 0.7281(4) 0.1296(4) 0.22749(19) 0.0586(16) Uani 1 1 d
H9 H 0.7151 0.0731 0.2440 0.070 Uiso 1 1 calc
C10 C 0.6683(3) 0.1905(4) 0.19921(17) 0.0454(14) Uani 1 1 d
H10 H 0.6138 0.1765 0.1966 0.055 Uiso 1 1 calc
C11 C 0.5617(3) 0.4132(4) 0.17924(16) 0.0361(12) Uani 1 1 d
C12 C 0.5878(3) 0.3986(4) 0.22801(18) 0.0495(15) Uani 1 1 d
H12 H 0.6319 0.3556 0.2423 0.059 Uiso 1 1 calc
C13 C 0.5466(4) 0.4497(5) 0.2557(2) 0.068(2) Uani 1 1 d
H13 H 0.5632 0.4408 0.2894 0.081 Uiso 1 1 calc
C14 C 0.4834(4) 0.5116(5) 0.2353(3) 0.070(2) Uani 1 1 d
H14 H 0.4569 0.5461 0.2547 0.084 Uiso 1 1 calc
C15 C 0.4580(4) 0.5245(5) 0.1867(2) 0.072(2) Uani 1 1 d
H15 H 0.4132 0.5665 0.1722 0.087 Uiso 1 1 calc
C16 C 0.4983(3) 0.4757(5) 0.15959(19) 0.0539(16) Uani 1 1 d
H16 H 0.4816 0.4856 0.1260 0.065 Uiso 1 1 calc
C17 C 0.6961(3) 0.5436(4) 0.13385(18) 0.0509(15) Uani 1 1 d
H17A H 0.6649 0.6054 0.1340 0.076 Uiso 1 1 calc
H17B H 0.7458 0.5611 0.1266 0.076 Uiso 1 1 calc
H17C H 0.7089 0.5109 0.1653 0.076 Uiso 1 1 calc
C18 C 0.7620(3) 0.6243(5) 0.00789(19) 0.0549(16) Uani 1 1 d
C19 C 0.2878(3) 0.8748(4) 0.19035(16) 0.0449(14) Uani 1 1 d
H19A H 0.2418 0.8737 0.2037 0.054 Uiso 1 1 calc
H19B H 0.3194 0.9371 0.2013 0.054 Uiso 1 1 calc
C20 C 0.3397(3) 0.7800(5) 0.20510(17) 0.0508(15) Uani 1 1 d
H20A H 0.3946 0.7984 0.2243 0.061 Uiso 1 1 calc
H20B H 0.3163 0.7335 0.2240 0.061 Uiso 1 1 calc
C21 C 0.2937(3) 0.7906(4) 0.12576(16) 0.0330(11) Uani 1 1 d
C22 C 0.2850(3) 0.7619(4) 0.07556(15) 0.0340(11) Uani 1 1 d
H22A H 0.2684 0.6900 0.0703 0.041 Uiso 1 1 calc
H22B H 0.3371 0.7697 0.0689 0.041 Uiso 1 1 calc
C23 C 0.1235(3) 0.7636(4) 0.00965(15) 0.0301(11) Uani 1 1 d
C24 C 0.0528(3) 0.7806(4) 0.02093(17) 0.0381(12) Uani 1 1 d
H24 H 0.0492 0.8368 0.0405 0.046 Uiso 1 1 calc
C25 C -0.0122(3) 0.7178(5) 0.0044(2) 0.0545(16) Uani 1 1 d
H25 H -0.0602 0.7307 0.0124 0.065 Uiso 1 1 calc
C26 C -0.0074(3) 0.6361(5) -0.0239(2) 0.0598(17) Uani 1 1 d
H26 H -0.0521 0.5921 -0.0350 0.072 Uiso 1 1 calc
C27 C 0.0616(3) 0.6176(4) -0.03610(18) 0.0496(14) Uani 1 1 d
H27 H 0.0640 0.5618 -0.0562 0.060 Uiso 1 1 calc
C28 C 0.1278(3) 0.6805(4) -0.01905(17) 0.0422(13) Uani 1 1 d
H28 H 0.1759 0.6670 -0.0269 0.051 Uiso 1 1 calc
C29 C 0.2501(3) 0.8788(4) -0.01305(17) 0.0375(12) Uani 1 1 d
C30 C 0.2047(3) 0.8751(4) -0.06021(17) 0.0492(15) Uani 1 1 d
H30 H 0.1512 0.8508 -0.0686 0.059 Uiso 1 1 calc
C31 C 0.2377(5) 0.9071(5) -0.0955(2) 0.077(2) Uani 1 1 d
H31 H 0.2066 0.9042 -0.1281 0.092 Uiso 1 1 calc
C32 C 0.3129(5) 0.9419(6) -0.0841(3) 0.084(3) Uani 1 1 d
H32 H 0.3345 0.9628 -0.1087 0.101 Uiso 1 1 calc
C33 C 0.3593(4) 0.9481(6) -0.0374(3) 0.088(3) Uani 1 1 d
H33 H 0.4124 0.9736 -0.0296 0.106 Uiso 1 1 calc
C34 C 0.3273(3) 0.9164(5) -0.0017(2) 0.0603(17) Uani 1 1 d
H34 H 0.3587 0.9207 0.0308 0.072 Uiso 1 1 calc
C35 C 0.1280(3) 1.0439(4) 0.02442(18) 0.0505(15) Uani 1 1 d
H35A H 0.1650 1.0868 0.0136 0.076 Uiso 1 1 calc
H35B H 0.0887 1.0867 0.0332 0.076 Uiso 1 1 calc
H35C H 0.1003 0.9976 -0.0013 0.076 Uiso 1 1 calc
C36 C 0.0572(5) 1.1774(7) 0.1426(3) 0.084(2) Uani 1 1 d
C37 C 0.3602(3) 0.1403(4) 0.13217(17) 0.0418(13) Uani 1 1 d
H37A H 0.3253 0.0802 0.1224 0.050 Uiso 1 1 calc
H37B H 0.4033 0.1378 0.1166 0.050 Uiso 1 1 calc
C38 C 0.3119(3) 0.2391(5) 0.11994(19) 0.0508(15) Uani 1 1 d
H38A H 0.3347 0.2842 0.1003 0.061 Uiso 1 1 calc
H38B H 0.2553 0.2247 0.1023 0.061 Uiso 1 1 calc
C39 C 0.3653(3) 0.2261(4) 0.19891(18) 0.0394(13) Uani 1 1 d
C40 C 0.3804(3) 0.2548(4) 0.24989(18) 0.0472(14) Uani 1 1 d
H40A H 0.3290 0.2591 0.2576 0.057 Uiso 1 1 calc
H40B H 0.4064 0.3223 0.2557 0.057 Uiso 1 1 calc
C41 C 0.5265(3) 0.2304(4) 0.32851(16) 0.0400(12) Uani 1 1 d
C42 C 0.6048(3) 0.2115(4) 0.3295(2) 0.0513(15) Uani 1 1 d
H42 H 0.6166 0.1601 0.3099 0.062 Uiso 1 1 calc
C43 C 0.6669(4) 0.2693(5) 0.3600(3) 0.072(2) Uani 1 1 d
H43 H 0.7210 0.2566 0.3611 0.087 Uiso 1 1 calc
C44 C 0.6493(4) 0.3437(5) 0.3879(2) 0.075(2) Uani 1 1 d
H44 H 0.6914 0.3825 0.4084 0.090 Uiso 1 1 calc
C45 C 0.5719(4) 0.3626(5) 0.38671(19) 0.0630(18) Uani 1 1 d
H45 H 0.5608 0.4140 0.4066 0.076 Uiso 1 1 calc
C46 C 0.5096(3) 0.3077(4) 0.35689(18) 0.0469(14) Uani 1 1 d
H46 H 0.4557 0.3224 0.3557 0.056 Uiso 1 1 calc
C47 C 0.3864(3) 0.1064(4) 0.32447(17) 0.0371(12) Uani 1 1 d
C48 C 0.4094(3) 0.1079(4) 0.37385(18) 0.0453(14) Uani 1 1 d
H48 H 0.4585 0.1389 0.3912 0.054 Uiso 1 1 calc
C49 C 0.3601(4) 0.0636(4) 0.39789(19) 0.0543(16) Uani 1 1 d
H49 H 0.3755 0.0642 0.4318 0.065 Uiso 1 1 calc
C50 C 0.2887(4) 0.0188(5) 0.3725(2) 0.0577(17) Uani 1 1 d
H50 H 0.2553 -0.0113 0.3892 0.069 Uiso 1 1 calc
C51 C 0.2655(3) 0.0175(5) 0.3235(2) 0.0581(16) Uani 1 1 d
H51 H 0.2161 -0.0127 0.3062 0.070 Uiso 1 1 calc
C52 C 0.3148(3) 0.0604(4) 0.29993(18) 0.0477(14) Uani 1 1 d
H52 H 0.2994 0.0585 0.2660 0.057 Uiso 1 1 calc
C53 C 0.5364(4) -0.0355(4) 0.29338(18) 0.0576(16) Uani 1 1 d
H53A H 0.5515 0.0052 0.3227 0.086 Uiso 1 1 calc
H53B H 0.5848 -0.0587 0.2861 0.086 Uiso 1 1 calc
H53C H 0.5051 -0.0943 0.2979 0.086 Uiso 1 1 calc
C54 C 0.5931(4) -0.1569(5) 0.16630(19) 0.0530(15) Uani 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'
S S 0.1246 0.1234 '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'
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_publ_flag
C17 Pd1 N1 174.97(17) y
C17 Pd1 O2 89.00(18) y
N1 Pd1 O2 95.14(14) y
C17 Pd1 P1 90.68(15) y
N1 Pd1 P1 84.85(11) y
O2 Pd1 P1 172.64(9) y
C35 Pd2 N2 174.38(17) y
C35 Pd2 O6 89.19(18) y
N2 Pd2 O6 95.97(14) y
C35 Pd2 P2 90.08(15) y
N2 Pd2 P2 84.63(11) y
O6 Pd2 P2 176.65(9) y
C53 Pd3 N3 174.96(18) y
C53 Pd3 P3 90.44(16) y
N3 Pd3 P3 84.93(11) y
C53 Pd3 O10 88.77(19) y
N3 Pd3 O10 95.54(15) y
P3 Pd3 O10 171.95(10) y
O3 S1 O4 116.9(2) ?
O3 S1 O2 114.5(2) ?
O4 S1 O2 112.7(2) ?
O3 S1 C18 105.5(3) ?
O4 S1 C18 102.9(3) ?
O2 S1 C18 102.2(2) ?
O8 S2 O7 114.6(3) ?
O8 S2 O6 115.7(2) ?
O7 S2 O6 111.8(3) ?
O8 S2 C36 107.4(4) ?
O7 S2 C36 102.4(4) ?
O6 S2 C36 103.2(3) ?
O11 S3 O12 116.2(2) ?
O11 S3 O10 113.9(2) ?
O12 S3 O10 115.6(2) ?
O11 S3 C54 102.3(3) ?
O12 S3 C54 104.3(2) ?
O10 S3 C54 101.6(2) ?
C5 P1 C11 106.3(2) ?
C5 P1 C4 106.3(2) ?
C11 P1 C4 103.7(2) ?
C5 P1 Pd1 119.93(16) ?
C11 P1 Pd1 116.01(17) ?
C4 P1 Pd1 102.97(15) ?
C23 P2 C29 107.3(2) ?
C23 P2 C22 105.9(2) ?
C29 P2 C22 106.0(2) ?
C23 P2 Pd2 114.69(15) ?
C29 P2 Pd2 118.47(17) ?
C22 P2 Pd2 103.34(15) ?
C41 P3 C47 107.2(2) ?
C41 P3 C40 105.1(2) ?
C47 P3 C40 104.9(2) ?
C41 P3 Pd3 121.00(17) ?
C47 P3 Pd3 113.31(17) ?
C40 P3 Pd3 103.76(16) ?
C3 O1 C2 106.0(4) ?
S1 O2 Pd1 130.9(2) ?
C21 O5 C20 105.7(4) ?
S2 O6 Pd2 132.1(2) ?
C39 O9 C38 106.9(4) ?
S3 O10 Pd3 131.6(2) ?
C3 N1 C1 107.0(4) ?
C3 N1 Pd1 117.0(3) ?
C1 N1 Pd1 135.9(3) ?
C21 N2 C19 106.6(4) ?
C21 N2 Pd2 117.7(3) ?
C19 N2 Pd2 135.5(3) ?
C39 N3 C37 107.6(4) ?
C39 N3 Pd3 117.6(3) ?
C37 N3 Pd3 134.7(3) ?
N1 C1 C2 103.9(4) ?
N1 C1 H1A 111.0 ?
C2 C1 H1A 111.0 ?
N1 C1 H1B 111.0 ?
C2 C1 H1B 111.0 ?
H1A C1 H1B 109.0 ?
O1 C2 C1 104.5(4) ?
O1 C2 H2A 110.8 ?
C1 C2 H2A 110.8 ?
O1 C2 H2B 110.8 ?
C1 C2 H2B 110.8 ?
H2A C2 H2B 108.9 ?
N1 C3 O1 118.5(4) ?
N1 C3 C4 123.8(5) ?
O1 C3 C4 117.6(4) ?
C3 C4 P1 110.1(3) ?
C3 C4 H4A 109.6 ?
P1 C4 H4A 109.6 ?
C3 C4 H4B 109.6 ?
P1 C4 H4B 109.6 ?
H4A C4 H4B 108.2 ?
C10 C5 C6 120.5(5) ?
C10 C5 P1 119.4(4) ?
C6 C5 P1 120.1(4) ?
C5 C6 C7 118.4(5) ?
C5 C6 H6 120.8 ?
C7 C6 H6 120.8 ?
C8 C7 C6 120.2(5) ?
C8 C7 H7 119.9 ?
C6 C7 H7 119.9 ?
C7 C8 C9 121.7(6) ?
C7 C8 H8 119.2 ?
C9 C8 H8 119.2 ?
C8 C9 C10 119.0(5) ?
C8 C9 H9 120.5 ?
C10 C9 H9 120.5 ?
C5 C10 C9 120.2(5) ?
C5 C10 H10 119.9 ?
C9 C10 H10 119.9 ?
C16 C11 C12 120.1(5) ?
C16 C11 P1 117.1(4) ?
C12 C11 P1 122.8(4) ?
C11 C12 C13 117.6(5) ?
C11 C12 H12 121.2 ?
C13 C12 H12 121.2 ?
C14 C13 C12 121.3(5) ?
C14 C13 H13 119.3 ?
C12 C13 H13 119.3 ?
C13 C14 C15 120.2(5) ?
C13 C14 H14 119.9 ?
C15 C14 H14 119.9 ?
C14 C15 C16 118.7(6) ?
C14 C15 H15 120.6 ?
C16 C15 H15 120.6 ?
C11 C16 C15 122.1(5) ?
C11 C16 H16 119.0 ?
C15 C16 H16 119.0 ?
Pd1 C17 H17A 109.5 ?
Pd1 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
Pd1 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
F3 C18 F2 108.8(5) ?
F3 C18 F1 108.3(5) ?
F2 C18 F1 107.1(5) ?
F3 C18 S1 112.4(4) ?
F2 C18 S1 110.1(4) ?
F1 C18 S1 109.9(4) ?
N2 C19 C20 103.9(4) ?
N2 C19 H19A 111.0 ?
C20 C19 H19A 111.0 ?
N2 C19 H19B 111.0 ?
C20 C19 H19B 111.0 ?
H19A C19 H19B 109.0 ?
O5 C20 C19 104.6(4) ?
O5 C20 H20A 110.8 ?
C19 C20 H20A 110.8 ?
O5 C20 H20B 110.8 ?
C19 C20 H20B 110.8 ?
H20A C20 H20B 108.9 ?
N2 C21 O5 119.2(4) ?
N2 C21 C22 123.4(4) ?
O5 C21 C22 117.4(4) ?
C21 C22 P2 109.5(3) ?
C21 C22 H22A 109.8 ?
P2 C22 H22A 109.8 ?
C21 C22 H22B 109.8 ?
P2 C22 H22B 109.8 ?
H22A C22 H22B 108.2 ?
C24 C23 C28 118.7(4) ?
C24 C23 P2 119.8(4) ?
C28 C23 P2 121.4(3) ?
C25 C24 C23 121.3(5) ?
C25 C24 H24 119.3 ?
C23 C24 H24 119.3 ?
C24 C25 C26 119.6(5) ?
C24 C25 H25 120.2 ?
C26 C25 H25 120.2 ?
C25 C26 C27 120.6(5) ?
C25 C26 H26 119.7 ?
C27 C26 H26 119.7 ?
C26 C27 C28 120.0(5) ?
C26 C27 H27 120.0 ?
C28 C27 H27 120.0 ?
C27 C28 C23 119.8(4) ?
C27 C28 H28 120.1 ?
C23 C28 H28 120.1 ?
C30 C29 C34 119.1(5) ?
C30 C29 P2 121.8(4) ?
C34 C29 P2 118.9(4) ?
C29 C30 C31 119.6(5) ?
C29 C30 H30 120.2 ?
C31 C30 H30 120.2 ?
C32 C31 C30 120.6(6) ?
C32 C31 H31 119.7 ?
C30 C31 H31 119.7 ?
C31 C32 C33 121.2(6) ?
C31 C32 H32 119.4 ?
C33 C32 H32 119.4 ?
C32 C33 C34 118.9(6) ?
C32 C33 H33 120.6 ?
C34 C33 H33 120.6 ?
C29 C34 C33 120.6(6) ?
C29 C34 H34 119.7 ?
C33 C34 H34 119.7 ?
Pd2 C35 H35A 109.5 ?
Pd2 C35 H35B 109.5 ?
H35A C35 H35B 109.5 ?
Pd2 C35 H35C 109.5 ?
H35A C35 H35C 109.5 ?
H35B C35 H35C 109.5 ?
F5 C36 F6 107.5(7) ?
F5 C36 F4 109.9(7) ?
F6 C36 F4 108.3(7) ?
F5 C36 S2 109.0(6) ?
F6 C36 S2 112.1(6) ?
F4 C36 S2 110.1(5) ?
N3 C37 C38 102.8(4) ?
N3 C37 H37A 111.2 ?
C38 C37 H37A 111.2 ?
N3 C37 H37B 111.2 ?
C38 C37 H37B 111.2 ?
H37A C37 H37B 109.1 ?
O9 C38 C37 104.6(4) ?
O9 C38 H38A 110.8 ?
C37 C38 H38A 110.8 ?
O9 C38 H38B 110.8 ?
C37 C38 H38B 110.8 ?
H38A C38 H38B 108.9 ?
N3 C39 O9 117.9(5) ?
N3 C39 C40 124.0(5) ?
O9 C39 C40 118.1(5) ?
C39 C40 P3 109.7(4) ?
C39 C40 H40A 109.7 ?
P3 C40 H40A 109.7 ?
C39 C40 H40B 109.7 ?
P3 C40 H40B 109.7 ?
H40A C40 H40B 108.2 ?
C42 C41 C46 119.9(5) ?
C42 C41 P3 119.8(4) ?
C46 C41 P3 120.2(4) ?
C41 C42 C43 119.3(5) ?
C41 C42 H42 120.4 ?
C43 C42 H42 120.4 ?
C44 C43 C42 120.0(6) ?
C44 C43 H43 120.0 ?
C42 C43 H43 120.0 ?
C45 C44 C43 120.6(6) ?
C45 C44 H44 119.7 ?
C43 C44 H44 119.7 ?
C44 C45 C46 120.8(6) ?
C44 C45 H45 119.6 ?
C46 C45 H45 119.6 ?
C45 C46 C41 119.3(5) ?
C45 C46 H46 120.3 ?
C41 C46 H46 120.3 ?
C48 C47 C52 119.3(5) ?
C48 C47 P3 123.9(4) ?
C52 C47 P3 116.8(4) ?
C47 C48 C49 119.4(5) ?
C47 C48 H48 120.3 ?
C49 C48 H48 120.3 ?
C50 C49 C48 120.1(5) ?
C50 C49 H49 119.9 ?
C48 C49 H49 119.9 ?
C51 C50 C49 120.7(5) ?
C51 C50 H50 119.7 ?
C49 C50 H50 119.7 ?
C50 C51 C52 119.0(5) ?
C50 C51 H51 120.5 ?
C52 C51 H51 120.5 ?
C51 C52 C47 121.5(5) ?
C51 C52 H52 119.2 ?
C47 C52 H52 119.2 ?
Pd3 C53 H53A 109.5 ?
Pd3 C53 H53B 109.5 ?
H53A C53 H53B 109.5 ?
Pd3 C53 H53C 109.5 ?
H53A C53 H53C 109.5 ?
H53B C53 H53C 109.5 ?
F7 C54 F9 110.5(5) ?
F7 C54 F8 109.1(5) ?
F9 C54 F8 106.9(5) ?
F7 C54 S3 110.6(4) ?
F9 C54 S3 109.8(4) ?
F8 C54 S3 110.0(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C17 2.026(5) y
Pd1 N1 2.131(4) y
Pd1 O2 2.156(3) y
Pd1 P1 2.1699(12) y
Pd2 C35 2.017(5) y
Pd2 N2 2.124(4) y
Pd2 O6 2.151(3) y
Pd2 P2 2.1716(12) y
Pd3 C53 2.032(5) y
Pd3 N3 2.139(4) y
Pd3 P3 2.1741(13) y
Pd3 O10 2.175(3) y
S1 O3 1.424(4) ?
S1 O4 1.427(3) ?
S1 O2 1.459(3) ?
S1 C18 1.828(6) ?
S2 O8 1.391(5) ?
S2 O7 1.427(4) ?
S2 O6 1.442(3) ?
S2 C36 1.811(7) ?
S3 O11 1.419(4) ?
S3 O12 1.421(4) ?
S3 O10 1.439(3) ?
S3 C54 1.850(6) ?
P1 C5 1.814(5) ?
P1 C11 1.832(5) ?
P1 C4 1.839(5) y
P2 C23 1.806(5) ?
P2 C29 1.815(4) ?
P2 C22 1.846(5) y
P3 C41 1.807(5) ?
P3 C47 1.816(5) ?
P3 C40 1.858(5) y
F1 C18 1.350(6) ?
F2 C18 1.332(6) ?
F3 C18 1.300(7) ?
F4 C36 1.317(7) ?
F5 C36 1.300(9) ?
F6 C36 1.301(9) ?
F7 C54 1.294(6) ?
F8 C54 1.328(6) ?
F9 C54 1.315(6) ?
O1 C3 1.329(5) ?
O1 C2 1.465(6) ?
O5 C21 1.327(5) ?
O5 C20 1.468(6) ?
O9 C39 1.323(6) ?
O9 C38 1.454(6) ?
N1 C3 1.281(6) y
N1 C1 1.480(5) ?
N2 C21 1.288(6) y
N2 C19 1.480(5) ?
N3 C39 1.284(6) y
N3 C37 1.485(6) ?
C1 C2 1.520(8) ?
C1 H1A 0.9900 ?
C1 H1B 0.9900 ?
C2 H2A 0.9900 ?
C2 H2B 0.9900 ?
C3 C4 1.476(6) y
C4 H4A 0.9900 ?
C4 H4B 0.9900 ?
C5 C10 1.383(7) ?
C5 C6 1.389(6) ?
C6 C7 1.395(7) ?
C6 H6 0.9500 ?
C7 C8 1.363(8) ?
C7 H7 0.9500 ?
C8 C9 1.367(8) ?
C8 H8 0.9500 ?
C9 C10 1.383(7) ?
C9 H9 0.9500 ?
C10 H10 0.9500 ?
C11 C16 1.364(7) ?
C11 C12 1.380(6) ?
C12 C13 1.404(7) ?
C12 H12 0.9500 ?
C13 C14 1.362(9) ?
C13 H13 0.9500 ?
C14 C15 1.370(9) ?
C14 H14 0.9500 ?
C15 C16 1.368(7) ?
C15 H15 0.9500 ?
C16 H16 0.9500 ?
C17 H17A 0.9800 ?
C17 H17B 0.9800 ?
C17 H17C 0.9800 ?
C19 C20 1.530(7) ?
C19 H19A 0.9900 ?
C19 H19B 0.9900 ?
C20 H20A 0.9900 ?
C20 H20B 0.9900 ?
C21 C22 1.483(6) y
C22 H22A 0.9900 ?
C22 H22B 0.9900 ?
C23 C24 1.388(6) ?
C23 C28 1.396(7) ?
C24 C25 1.373(7) ?
C24 H24 0.9500 ?
C25 C26 1.374(8) ?
C25 H25 0.9500 ?
C26 C27 1.378(7) ?
C26 H26 0.9500 ?
C27 C28 1.391(7) ?
C27 H27 0.9500 ?
C28 H28 0.9500 ?
C29 C30 1.377(6) ?
C29 C34 1.383(7) ?
C30 C31 1.390(7) ?
C30 H30 0.9500 ?
C31 C32 1.337(10) ?
C31 H31 0.9500 ?
C32 C33 1.373(10) ?
C32 H32 0.9500 ?
C33 C34 1.386(8) ?
C33 H33 0.9500 ?
C34 H34 0.9500 ?
C35 H35A 0.9800 ?
C35 H35B 0.9800 ?
C35 H35C 0.9800 ?
C37 C38 1.536(7) ?
C37 H37A 0.9900 ?
C37 H37B 0.9900 ?
C38 H38A 0.9900 ?
C38 H38B 0.9900 ?
C39 C40 1.487(7) y
C40 H40A 0.9900 ?
C40 H40B 0.9900 ?
C41 C42 1.382(7) ?
C41 C46 1.401(7) ?
C42 C43 1.408(8) ?
C42 H42 0.9500 ?
C43 C44 1.369(9) ?
C43 H43 0.9500 ?
C44 C45 1.365(8) ?
C44 H44 0.9500 ?
C45 C46 1.383(7) ?
C45 H45 0.9500 ?
C46 H46 0.9500 ?
C47 C48 1.383(6) ?
C47 C52 1.385(7) ?
C48 C49 1.392(7) ?
C48 H48 0.9500 ?
C49 C50 1.383(8) ?
C49 H49 0.9500 ?
C50 C51 1.371(8) ?
C50 H50 0.9500 ?
C51 C52 1.376(7) ?
C51 H51 0.9500 ?
C52 H52 0.9500 ?
C53 H53A 0.9800 ?
C53 H53B 0.9800 ?
C53 H53C 0.9800 ?
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
C17 Pd1 P1 C5 -73.8(2)
N1 Pd1 P1 C5 108.4(2)
O2 Pd1 P1 C5 -161.3(8)
C17 Pd1 P1 C11 56.0(2)
N1 Pd1 P1 C11 -121.7(2)
O2 Pd1 P1 C11 -31.4(9)
C17 Pd1 P1 C4 168.5(2)
N1 Pd1 P1 C4 -9.21(19)
O2 Pd1 P1 C4 81.1(8)
C35 Pd2 P2 C23 -76.7(2)
N2 Pd2 P2 C23 105.22(19)
O6 Pd2 P2 C23 -154.3(18)
C35 Pd2 P2 C29 51.7(2)
N2 Pd2 P2 C29 -126.3(2)
O6 Pd2 P2 C29 -25.8(19)
C35 Pd2 P2 C22 168.6(2)
N2 Pd2 P2 C22 -9.50(18)
O6 Pd2 P2 C22 91.0(18)
C53 Pd3 P3 C41 63.7(3)
N3 Pd3 P3 C41 -118.3(2)
O10 Pd3 P3 C41 148.0(8)
C53 Pd3 P3 C47 -65.8(2)
N3 Pd3 P3 C47 112.2(2)
O10 Pd3 P3 C47 18.6(9)
C53 Pd3 P3 C40 -178.9(2)
N3 Pd3 P3 C40 -0.9(2)
O10 Pd3 P3 C40 -94.6(8)
O3 S1 O2 Pd1 2.0(4)
O4 S1 O2 Pd1 138.8(3)
C18 S1 O2 Pd1 -111.5(3)
C17 Pd1 O2 S1 120.4(3)
N1 Pd1 O2 S1 -62.4(3)
P1 Pd1 O2 S1 -152.0(6)
O8 S2 O6 Pd2 1.1(4)
O7 S2 O6 Pd2 134.7(3)
C36 S2 O6 Pd2 -115.9(4)
C35 Pd2 O6 S2 121.0(3)
N2 Pd2 O6 S2 -61.3(3)
P2 Pd2 O6 S2 -161.5(16)
O11 S3 O10 Pd3 -132.9(3)
O12 S3 O10 Pd3 5.5(4)
C54 S3 O10 Pd3 117.8(3)
C53 Pd3 O10 S3 -125.0(4)
N3 Pd3 O10 S3 57.6(3)
P3 Pd3 O10 S3 150.5(6)
C17 Pd1 N1 C3 -19(2)
O2 Pd1 N1 C3 -164.9(4)
P1 Pd1 N1 C3 7.7(3)
C17 Pd1 N1 C1 156(2)
O2 Pd1 N1 C1 10.5(4)
P1 Pd1 N1 C1 -176.9(4)
C35 Pd2 N2 C21 -13(2)
O6 Pd2 N2 C21 -169.4(3)
P2 Pd2 N2 C21 7.3(3)
C35 Pd2 N2 C19 161.2(19)
O6 Pd2 N2 C19 4.6(4)
P2 Pd2 N2 C19 -178.7(4)
C53 Pd3 N3 C39 25(2)
P3 Pd3 N3 C39 1.3(3)
O10 Pd3 N3 C39 173.2(4)
C53 Pd3 N3 C37 -151(2)
P3 Pd3 N3 C37 -174.6(4)
O10 Pd3 N3 C37 -2.7(4)
C3 N1 C1 C2 1.7(5)
Pd1 N1 C1 C2 -174.0(3)
C3 O1 C2 C1 3.3(5)
N1 C1 C2 O1 -3.0(5)
C1 N1 C3 O1 0.5(6)
Pd1 N1 C3 O1 177.1(3)
C1 N1 C3 C4 -178.5(4)
Pd1 N1 C3 C4 -1.9(6)
C2 O1 C3 N1 -2.5(6)
C2 O1 C3 C4 176.5(4)
N1 C3 C4 P1 -6.7(6)
O1 C3 C4 P1 174.3(3)
C5 P1 C4 C3 -115.9(4)
C11 P1 C4 C3 132.3(4)
Pd1 P1 C4 C3 11.0(4)
C11 P1 C5 C10 64.9(4)
C4 P1 C5 C10 -45.1(4)
Pd1 P1 C5 C10 -161.1(3)
C11 P1 C5 C6 -115.9(4)
C4 P1 C5 C6 134.2(4)
Pd1 P1 C5 C6 18.2(5)
C10 C5 C6 C7 -2.2(8)
P1 C5 C6 C7 178.5(4)
C5 C6 C7 C8 1.3(8)
C6 C7 C8 C9 0.8(10)
C7 C8 C9 C10 -1.9(9)
C6 C5 C10 C9 1.2(8)
P1 C5 C10 C9 -179.6(4)
C8 C9 C10 C5 0.9(8)
C5 P1 C11 C16 -178.4(4)
C4 P1 C11 C16 -66.6(5)
Pd1 P1 C11 C16 45.5(5)
C5 P1 C11 C12 1.2(5)
C4 P1 C11 C12 113.0(5)
Pd1 P1 C11 C12 -135.0(4)
C16 C11 C12 C13 0.2(8)
P1 C11 C12 C13 -179.3(4)
C11 C12 C13 C14 -0.2(9)
C12 C13 C14 C15 0.8(10)
C13 C14 C15 C16 -1.3(10)
C12 C11 C16 C15 -0.8(9)
P1 C11 C16 C15 178.8(5)
C14 C15 C16 C11 1.4(10)
O3 S1 C18 F3 -179.2(4)
O4 S1 C18 F3 57.8(4)
O2 S1 C18 F3 -59.2(4)
O3 S1 C18 F2 59.3(5)
O4 S1 C18 F2 -63.7(5)
O2 S1 C18 F2 179.3(4)
O3 S1 C18 F1 -58.5(4)
O4 S1 C18 F1 178.5(4)
O2 S1 C18 F1 61.5(5)
C21 N2 C19 C20 -3.0(5)
Pd2 N2 C19 C20 -177.4(3)
C21 O5 C20 C19 -1.8(5)
N2 C19 C20 O5 2.8(5)
C19 N2 C21 O5 2.1(6)
Pd2 N2 C21 O5 177.7(3)
C19 N2 C21 C22 -176.3(4)
Pd2 N2 C21 C22 -0.7(6)
C20 O5 C21 N2 -0.2(6)
C20 O5 C21 C22 178.3(4)
N2 C21 C22 P2 -8.1(6)
O5 C21 C22 P2 173.5(3)
C23 P2 C22 C21 -109.1(3)
C29 P2 C22 C21 137.1(3)
Pd2 P2 C22 C21 11.8(3)
C29 P2 C23 C24 -134.1(4)
C22 P2 C23 C24 113.0(4)
Pd2 P2 C23 C24 -0.3(4)
C29 P2 C23 C28 49.6(4)
C22 P2 C23 C28 -63.2(4)
Pd2 P2 C23 C28 -176.5(3)
C28 C23 C24 C25 -0.2(7)
P2 C23 C24 C25 -176.5(4)
C23 C24 C25 C26 0.2(8)
C24 C25 C26 C27 -0.8(9)
C25 C26 C27 C28 1.3(9)
C26 C27 C28 C23 -1.3(8)
C24 C23 C28 C27 0.7(7)
P2 C23 C28 C27 177.0(4)
C23 P2 C29 C30 21.7(5)
C22 P2 C29 C30 134.5(4)
Pd2 P2 C29 C30 -110.1(4)
C23 P2 C29 C34 -162.7(4)
C22 P2 C29 C34 -49.9(5)
Pd2 P2 C29 C34 65.5(5)
C34 C29 C30 C31 1.4(8)
P2 C29 C30 C31 177.0(4)
C29 C30 C31 C32 -0.4(10)
C30 C31 C32 C33 -0.6(11)
C31 C32 C33 C34 0.6(12)
C30 C29 C34 C33 -1.4(9)
P2 C29 C34 C33 -177.1(5)
C32 C33 C34 C29 0.4(11)
O8 S2 C36 F5 -62.0(6)
O7 S2 C36 F5 177.0(6)
O6 S2 C36 F5 60.7(6)
O8 S2 C36 F6 179.1(5)
O7 S2 C36 F6 58.2(6)
O6 S2 C36 F6 -58.1(6)
O8 S2 C36 F4 58.6(7)
O7 S2 C36 F4 -62.4(7)
O6 S2 C36 F4 -178.7(6)
C39 N3 C37 C38 4.0(5)
Pd3 N3 C37 C38 -179.8(3)
C39 O9 C38 C37 2.6(5)
N3 C37 C38 O9 -3.9(4)
C37 N3 C39 O9 -2.8(6)
Pd3 N3 C39 O9 -179.7(3)
C37 N3 C39 C40 175.7(4)
Pd3 N3 C39 C40 -1.2(6)
C38 O9 C39 N3 0.0(6)
C38 O9 C39 C40 -178.6(4)
N3 C39 C40 P3 0.3(6)
O9 C39 C40 P3 178.8(3)
C41 P3 C40 C39 128.7(4)
C47 P3 C40 C39 -118.4(4)
Pd3 P3 C40 C39 0.7(4)
C47 P3 C41 C42 127.4(4)
C40 P3 C41 C42 -121.3(4)
Pd3 P3 C41 C42 -4.6(5)
C47 P3 C41 C46 -55.0(5)
C40 P3 C41 C46 56.2(5)
Pd3 P3 C41 C46 172.9(3)
C46 C41 C42 C43 1.2(8)
P3 C41 C42 C43 178.8(4)
C41 C42 C43 C44 -0.4(9)
C42 C43 C44 C45 0.1(10)
C43 C44 C45 C46 -0.7(10)
C44 C45 C46 C41 1.5(9)
C42 C41 C46 C45 -1.8(8)
P3 C41 C46 C45 -179.3(4)
C41 P3 C47 C48 -10.6(5)
C40 P3 C47 C48 -122.0(5)
Pd3 P3 C47 C48 125.5(4)
C41 P3 C47 C52 171.1(4)
C40 P3 C47 C52 59.7(5)
Pd3 P3 C47 C52 -52.8(4)
C52 C47 C48 C49 -0.3(8)
P3 C47 C48 C49 -178.5(4)
C47 C48 C49 C50 -0.2(9)
C48 C49 C50 C51 -0.1(9)
C49 C50 C51 C52 0.7(9)
C50 C51 C52 C47 -1.2(9)
C48 C47 C52 C51 0.9(8)
P3 C47 C52 C51 179.3(4)
O11 S3 C54 F7 -58.9(4)
O12 S3 C54 F7 179.6(4)
O10 S3 C54 F7 59.0(4)
O11 S3 C54 F9 63.2(5)
O12 S3 C54 F9 -58.2(5)
O10 S3 C54 F9 -178.8(4)
O11 S3 C54 F8 -179.4(4)
O12 S3 C54 F8 59.1(4)
O10 S3 C54 F8 -61.5(4)
