#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/39/4113993.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_4113993
loop_
_publ_author_name
'Sensuke Ogoshi'
'Masaki Morita'
'Hideo Kurosawa'
_publ_section_title
;
 Synthesis, Structure, and Reactivity of a η3-1-Hydroxyallyl Complex:
 Protonation of an α,β-Unsaturated Carbonyl Compound Bound to
 Palladium(0) and Platinum(0)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9020
_journal_page_last               9021
_journal_paper_doi               10.1021/ja0361042
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C41 H37 F3 O4 P2 Pd S'
_chemical_formula_weight         851.14
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.429(1)
_cell_length_b                   12.8667(8)
_cell_length_c                   14.2909(6)
_cell_measurement_reflns_used    37953
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     3940.3(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9957
_diffrn_measured_fraction_theta_max 0.9957
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36628
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.97
_refine_ls_abs_structure_Flack   0.0(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.345
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     469
_refine_ls_number_reflns         2911
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          1.4507
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00063|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                2911
_reflns_number_total             4683
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ja0361042si20030514_112159.cif
_cod_data_source_block           morita2
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C41 H37 F3 O4 P2 Pd S '
_cod_database_code               4113993
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,1/2+z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-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_calc_flag
Pd(1) Pd 0.53250(4) 0.21085(7) 0.7700 0.0287(2) Uani 1.00 d
S(1) S 0.6432(2) -0.1081(4) 0.6278(3) 0.053(1) Uani 1.00 d
P(1) P 0.5849(1) 0.3562(3) 0.7173(3) 0.0293(8) Uani 1.00 d
P(2) P 0.4372(2) 0.1906(2) 0.6891(3) 0.0271(8) Uani 1.00 d
F(1) F 0.7522(8) -0.164(1) 0.682(2) 0.199(9) Uani 1.00 d
F(2) F 0.719(1) -0.257(2) 0.592(1) 0.212(10) Uani 1.00 d
F(3) F 0.6841(7) -0.269(1) 0.720(1) 0.131(6) Uani 1.00 d
O(1) O 0.4972(5) 0.1759(8) 0.9825(8) 0.045(3) Uani 1.00 d
O(2) O 0.6703(7) -0.045(1) 0.559(1) 0.094(5) Uani 1.00 d
O(3) O 0.640(1) -0.065(2) 0.717(1) 0.153(7) Uani 1.00 d
O(4) O 0.5922(8) -0.175(2) 0.615(2) 0.154(9) Uani 1.00 d
C(1) C 0.6067(6) 0.176(1) 0.868(1) 0.052(4) Uani 1.00 d
C(2) C 0.5608(7) 0.091(1) 0.872(1) 0.045(4) Uani 1.00 d
C(3) C 0.5052(7) 0.096(1) 0.9254(10) 0.040(3) Uani 1.00 d
C(4) C 0.4601(8) 0.006(1) 0.924(1) 0.051(5) Uani 1.00 d
C(5) C 0.6380(6) 0.337(1) 0.621(1) 0.037(3) Uani 1.00 d
C(6) C 0.6397(7) 0.238(1) 0.574(1) 0.047(4) Uani 1.00 d
C(7) C 0.6789(8) 0.222(2) 0.497(1) 0.067(5) Uani 1.00 d
C(8) C 0.7203(10) 0.293(2) 0.463(2) 0.092(7) Uani 1.00 d
C(9) C 0.7200(8) 0.384(2) 0.513(2) 0.076(6) Uani 1.00 d
C(10) C 0.6787(8) 0.407(1) 0.593(1) 0.067(6) Uani 1.00 d
C(11) C 0.6320(6) 0.425(1) 0.8089(10) 0.036(3) Uani 1.00 d
C(12) C 0.6893(7) 0.384(1) 0.833(1) 0.044(4) Uani 1.00 d
C(13) C 0.7220(8) 0.421(1) 0.907(1) 0.054(5) Uani 1.00 d
C(14) C 0.6988(9) 0.502(1) 0.953(1) 0.063(5) Uani 1.00 d
C(15) C 0.642(1) 0.542(1) 0.929(1) 0.073(6) Uani 1.00 d
C(16) C 0.6110(8) 0.509(1) 0.857(1) 0.053(5) Uani 1.00 d
C(17) C 0.5326(7) 0.462(1) 0.676(1) 0.042(3) Uani 1.00 d
C(18) C 0.5403(8) 0.515(1) 0.596(1) 0.055(4) Uani 1.00 d
C(19) C 0.496(1) 0.584(1) 0.563(2) 0.079(6) Uani 1.00 d
C(20) C 0.445(1) 0.602(1) 0.615(2) 0.082(6) Uani 1.00 d
C(21) C 0.4361(8) 0.551(1) 0.695(2) 0.079(6) Uani 1.00 d
C(22) C 0.4797(6) 0.480(1) 0.727(1) 0.051(4) Uani 1.00 d
C(23) C 0.4382(6) 0.208(1) 0.5603(9) 0.031(2) Uani 1.00 d
C(24) C 0.4827(6) 0.271(1) 0.516(1) 0.039(4) Uani 1.00 d
C(25) C 0.4855(7) 0.282(1) 0.421(1) 0.052(4) Uani 1.00 d
C(26) C 0.4431(8) 0.234(1) 0.3664(10) 0.048(4) Uani 1.00 d
C(27) C 0.3945(9) 0.168(2) 0.408(1) 0.056(5) Uani 1.00 d
C(28) C 0.3905(6) 0.161(1) 0.5049(10) 0.035(3) Uani 1.00 d
C(29) C 0.3742(7) 0.2757(9) 0.731(1) 0.028(3) Uani 1.00 d
C(30) C 0.3290(7) 0.320(1) 0.6737(9) 0.036(4) Uani 1.00 d
C(31) C 0.2824(7) 0.378(1) 0.712(1) 0.043(4) Uani 1.00 d
C(32) C 0.2814(8) 0.404(1) 0.810(1) 0.053(5) Uani 1.00 d
C(33) C 0.329(1) 0.368(2) 0.868(1) 0.090(7) Uani 1.00 d
C(34) C 0.3721(10) 0.306(2) 0.826(1) 0.061(5) Uani 1.00 d
C(35) C 0.4069(6) 0.0554(10) 0.7029(9) 0.031(2) Uani 1.00 d
C(36) C 0.3456(6) 0.031(1) 0.727(1) 0.046(4) Uani 1.00 d
C(37) C 0.3265(8) -0.072(1) 0.739(1) 0.074(6) Uani 1.00 d
C(38) C 0.3664(8) -0.152(1) 0.720(2) 0.070(5) Uani 1.00 d
C(39) C 0.4242(8) -0.131(1) 0.695(1) 0.058(4) Uani 1.00 d
C(40) C 0.4485(7) -0.028(1) 0.684(1) 0.043(4) Uani 1.00 d
C(41) C 0.699(1) -0.210(2) 0.658(1) 0.092(6) Uani 1.00 d
H(1) H 0.4570 0.1664 1.0120 0.0550 Uiso 1.00 calc
H(2) H 0.6092 0.2157 0.9202 0.0697 Uiso 1.00 calc
H(3) H 0.6448 0.1572 0.8416 0.0697 Uiso 1.00 calc
H(4) H 0.5720 0.0230 0.8474 0.0595 Uiso 1.00 calc
H(5) H 0.4606 -0.0249 0.9848 0.0601 Uiso 1.00 calc
H(6) H 0.4736 -0.0444 0.8795 0.0601 Uiso 1.00 calc
H(7) H 0.4204 0.0302 0.9094 0.0601 Uiso 1.00 calc
H(8) H 0.6116 0.1820 0.5957 0.0550 Uiso 1.00 calc
H(9) H 0.6747 0.1522 0.4684 0.0823 Uiso 1.00 calc
H(10) H 0.7453 0.2768 0.4128 0.0970 Uiso 1.00 calc
H(11) H 0.7487 0.4336 0.4920 0.0968 Uiso 1.00 calc
H(12) H 0.6864 0.4670 0.6241 0.0709 Uiso 1.00 calc
H(13) H 0.7063 0.3230 0.7977 0.0617 Uiso 1.00 calc
H(14) H 0.7638 0.3899 0.9217 0.0627 Uiso 1.00 calc
H(15) H 0.7254 0.5297 1.0034 0.0783 Uiso 1.00 calc
H(16) H 0.6302 0.6008 0.9615 0.0932 Uiso 1.00 calc
H(17) H 0.5746 0.5377 0.8387 0.0669 Uiso 1.00 calc
H(18) H 0.5781 0.5045 0.5605 0.0775 Uiso 1.00 calc
H(19) H 0.5030 0.6215 0.5078 0.0944 Uiso 1.00 calc
H(20) H 0.4139 0.6523 0.5962 0.0966 Uiso 1.00 calc
H(21) H 0.3989 0.5613 0.7293 0.0999 Uiso 1.00 calc
H(22) H 0.4721 0.4462 0.7836 0.0698 Uiso 1.00 calc
H(23) H 0.5123 0.3028 0.5547 0.0478 Uiso 1.00 calc
H(24) H 0.5162 0.3168 0.3925 0.0576 Uiso 1.00 calc
H(25) H 0.4414 0.2341 0.3020 0.0542 Uiso 1.00 calc
H(26) H 0.3671 0.1335 0.3696 0.0734 Uiso 1.00 calc
H(27) H 0.3570 0.1246 0.5332 0.0423 Uiso 1.00 calc
H(28) H 0.3283 0.3042 0.6088 0.0512 Uiso 1.00 calc
H(29) H 0.2506 0.4015 0.6722 0.0523 Uiso 1.00 calc
H(30) H 0.2491 0.4489 0.8331 0.0554 Uiso 1.00 calc
H(31) H 0.3284 0.3757 0.9301 0.0857 Uiso 1.00 calc
H(32) H 0.4004 0.2668 0.8663 0.0772 Uiso 1.00 calc
H(33) H 0.3180 0.0858 0.7385 0.0607 Uiso 1.00 calc
H(34) H 0.2863 -0.0833 0.7562 0.0784 Uiso 1.00 calc
H(35) H 0.3545 -0.2193 0.7253 0.0770 Uiso 1.00 calc
H(36) H 0.4543 -0.1829 0.6803 0.0699 Uiso 1.00 calc
H(37) H 0.4907 -0.0138 0.6667 0.0604 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pd Pd -0.999 1.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
P(1) Pd(1) P(2) 110.5(2) yes
P(1) Pd(1) C(1) 91.1(7) yes
P(1) Pd(1) C(2) 130.4(8) yes
P(2) Pd(1) C(1) 158.4(7) yes
P(2) Pd(1) C(2) 119.0(8) yes
C(1) Pd(1) C(2) 39(1) yes
O(2) S(1) O(3) 115(2) yes
O(2) S(1) O(4) 126(2) yes
O(2) S(1) C(41) 108(1) yes
O(3) S(1) O(4) 108(2) yes
O(3) S(1) C(41) 96(1) yes
O(4) S(1) C(41) 95(2) yes
Pd(1) P(1) C(5) 116.3(9) yes
Pd(1) P(1) C(11) 114.7(8) yes
Pd(1) P(1) C(17) 113.8(9) yes
C(5) P(1) C(11) 105(1) yes
C(5) P(1) C(17) 104(1) yes
C(11) P(1) C(17) 101(1) yes
Pd(1) P(2) C(23) 117.5(8) yes
Pd(1) P(2) C(29) 114.3(8) yes
Pd(1) P(2) C(35) 110.6(8) yes
C(23) P(2) C(29) 104(1) yes
C(23) P(2) C(35) 102(1) yes
C(29) P(2) C(35) 105(1) yes
Pd(1) C(1) C(2) 72(1) yes
Pd(1) C(2) C(1) 68(1) yes
Pd(1) C(2) C(3) 95(1) yes
C(1) C(2) C(3) 123(2) yes
O(1) C(3) C(2) 118(2) yes
O(1) C(3) C(4) 121(2) yes
C(2) C(3) C(4) 119(2) yes
P(1) C(5) C(6) 119(1) yes
P(1) C(5) C(10) 123(2) yes
C(6) C(5) C(10) 116(2) yes
C(5) C(6) C(7) 121(2) yes
C(6) C(7) C(8) 124(3) yes
C(7) C(8) C(9) 112(3) yes
C(8) C(9) C(10) 125(3) yes
C(5) C(10) C(9) 119(3) yes
P(1) C(11) C(12) 117(2) yes
P(1) C(11) C(16) 123(2) yes
C(12) C(11) C(16) 118(2) yes
C(11) C(12) C(13) 121(2) yes
C(12) C(13) C(14) 118(2) yes
C(13) C(14) C(15) 119(2) yes
C(14) C(15) C(16) 122(3) yes
C(11) C(16) C(15) 119(2) yes
P(1) C(17) C(18) 124(2) yes
P(1) C(17) C(22) 117(2) yes
C(18) C(17) C(22) 118(2) yes
C(17) C(18) C(19) 122(3) yes
C(18) C(19) C(20) 118(3) yes
C(19) C(20) C(21) 120(3) yes
C(20) C(21) C(22) 121(3) yes
C(17) C(22) C(21) 119(3) yes
P(2) C(23) C(24) 121(1) yes
P(2) C(23) C(28) 119(1) yes
C(24) C(23) C(28) 118(2) yes
C(23) C(24) C(25) 122(2) yes
C(24) C(25) C(26) 119(2) yes
C(25) C(26) C(27) 120(2) yes
C(26) C(27) C(28) 118(2) yes
C(23) C(28) C(27) 118(2) yes
P(2) C(29) C(30) 124(2) yes
P(2) C(29) C(34) 119(2) yes
C(30) C(29) C(34) 115(2) yes
C(29) C(30) C(31) 120(2) yes
C(30) C(31) C(32) 121(2) yes
C(31) C(32) C(33) 119(3) yes
C(32) C(33) C(34) 115(3) yes
C(29) C(34) C(33) 127(3) yes
P(2) C(35) C(36) 124(1) yes
P(2) C(35) C(40) 117(1) yes
C(36) C(35) C(40) 117(2) yes
C(35) C(36) C(37) 121(2) yes
C(36) C(37) C(38) 120(2) yes
C(37) C(38) C(39) 118(2) yes
C(38) C(39) C(40) 124(2) yes
C(35) C(40) C(39) 116(2) yes
S(1) C(41) F(1) 107(3) yes
S(1) C(41) F(2) 114(2) yes
S(1) C(41) F(3) 116(3) yes
F(1) C(41) F(2) 96(4) yes
F(1) C(41) F(3) 108(3) yes
F(2) C(41) F(3) 110(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) P(1) 2.308(7) yes
Pd(1) P(2) 2.361(7) yes
Pd(1) C(1) 2.16(2) yes
Pd(1) C(2) 2.21(2) yes
S(1) O(2) 1.40(2) yes
S(1) O(3) 1.40(3) yes
S(1) O(4) 1.40(3) yes
S(1) C(41) 1.83(3) yes
P(1) C(5) 1.80(3) yes
P(1) C(11) 1.88(2) yes
P(1) C(17) 1.86(2) yes
P(2) C(23) 1.86(2) yes
P(2) C(29) 1.84(3) yes
P(2) C(35) 1.87(2) yes
F(1) C(41) 1.34(6) yes
F(2) C(41) 1.20(4) yes
F(3) C(41) 1.21(4) yes
O(1) C(3) 1.32(3) yes
C(1) C(2) 1.48(4) yes
C(2) C(3) 1.41(4) yes
C(3) C(4) 1.51(4) yes
C(5) C(6) 1.43(4) yes
C(5) C(10) 1.32(3) yes
C(6) C(7) 1.40(4) yes
C(7) C(8) 1.37(5) yes
C(8) C(9) 1.37(6) yes
C(9) C(10) 1.47(5) yes
C(11) C(12) 1.38(4) yes
C(11) C(16) 1.35(4) yes
C(12) C(13) 1.35(4) yes
C(13) C(14) 1.34(4) yes
C(14) C(15) 1.36(5) yes
C(15) C(16) 1.29(4) yes
C(17) C(18) 1.34(4) yes
C(17) C(22) 1.36(4) yes
C(18) C(19) 1.39(4) yes
C(19) C(20) 1.35(6) yes
C(20) C(21) 1.32(6) yes
C(21) C(22) 1.39(4) yes
C(23) C(24) 1.40(3) yes
C(23) C(28) 1.43(3) yes
C(24) C(25) 1.37(4) yes
C(25) C(26) 1.35(4) yes
C(26) C(27) 1.47(4) yes
C(27) C(28) 1.39(4) yes
C(29) C(30) 1.39(3) yes
C(29) C(34) 1.41(3) yes
C(30) C(31) 1.36(4) yes
C(31) C(32) 1.44(4) yes
C(32) C(33) 1.40(5) yes
C(33) C(34) 1.36(4) yes
C(35) C(36) 1.40(3) yes
C(35) C(40) 1.42(3) yes
C(36) C(37) 1.39(4) yes
C(37) C(38) 1.37(4) yes
C(38) C(39) 1.32(4) yes
C(39) C(40) 1.43(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
F(1) C(38) 3.45(4) 4_545
F(3) C(27) 3.43(4) 2_655
F(3) C(26) 3.47(4) 2_655
O(1) O(4) 2.70(4) 2_655
O(1) C(19) 3.30(4) 2_665
O(1) C(39) 3.51(3) 2_655
O(2) C(13) 3.20(4) 3_644
O(2) C(14) 3.25(4) 3_644
O(2) C(4) 3.43(4) 2_654
O(2) C(7) 3.54(5) .
O(3) C(27) 3.12(4) 2_655
O(3) C(2) 3.44(4) .
O(3) C(26) 3.53(5) 2_655
O(4) C(3) 3.57(4) 2_654
C(2) C(27) 3.50(4) 2_655
C(15) C(26) 3.53(4) 2_665
C(15) C(25) 3.55(4) 2_665
C(16) C(26) 3.51(4) 2_665
C(16) C(25) 3.52(4) 2_665
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O(1) H(1) O(4) 2_655 0.967 1.812 2.69(2) 150.074 no
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_publ_flag
Pd(1) P(1) C(5) C(6) 8(2) yes
Pd(1) P(1) C(5) C(10) -168(2) yes
Pd(1) P(1) C(11) C(12) 78(2) yes
Pd(1) P(1) C(11) C(16) -96(2) yes
Pd(1) P(1) C(17) C(18) -133(2) yes
Pd(1) P(1) C(17) C(22) 39(2) yes
Pd(1) P(2) C(23) C(24) -26(2) yes
Pd(1) P(2) C(23) C(28) 157(1) yes
Pd(1) P(2) C(29) C(30) 144(2) yes
Pd(1) P(2) C(29) C(34) -31(2) yes
Pd(1) P(2) C(35) C(36) 132(2) yes
Pd(1) P(2) C(35) C(40) -50(2) yes
Pd(1) C(1) C(2) C(3) -81(2) yes
Pd(1) C(2) C(3) O(1) -76(2) yes
Pd(1) C(2) C(3) C(4) 110(2) yes
P(1) Pd(1) P(2) C(23) 44.7(10) yes
P(1) Pd(1) P(2) C(29) -78.9(10) yes
P(1) Pd(1) P(2) C(35) 162.3(9) yes
P(1) Pd(1) C(1) C(2) -175(1) yes
P(1) Pd(1) C(2) C(1) 6(2) yes
P(1) Pd(1) C(2) C(3) 130(1) yes
P(1) C(5) C(6) C(7) 178(2) yes
P(1) C(5) C(10) C(9) -179(2) yes
P(1) C(11) C(12) C(13) -170(2) yes
P(1) C(11) C(16) C(15) 169(2) yes
P(1) C(17) C(18) C(19) 172(2) yes
P(1) C(17) C(22) C(21) -174(2) yes
P(2) Pd(1) P(1) C(5) -90.1(9) yes
P(2) Pd(1) P(1) C(11) 146.9(10) yes
P(2) Pd(1) P(1) C(17) 30.8(10) yes
P(2) Pd(1) C(1) C(2) 3(3) yes
P(2) Pd(1) C(2) C(1) -178(1) yes
P(2) Pd(1) C(2) C(3) -54(2) yes
P(2) C(23) C(24) C(25) 177(2) yes
P(2) C(23) C(28) C(27) -174(2) yes
P(2) C(29) C(30) C(31) 176(2) yes
P(2) C(29) C(34) C(33) 179(3) yes
P(2) C(35) C(36) C(37) -177(2) yes
P(2) C(35) C(40) C(39) -179(2) yes
F(1) C(41) S(1) O(2) 54(3) yes
F(1) C(41) S(1) O(3) -64(3) yes
F(1) C(41) S(1) O(4) -174(3) yes
F(2) C(41) S(1) O(2) -51(5) yes
F(2) C(41) S(1) O(3) -170(4) yes
F(2) C(41) S(1) O(4) 79(5) yes
F(3) C(41) S(1) O(2) 176(3) yes
F(3) C(41) S(1) O(3) 56(4) yes
F(3) C(41) S(1) O(4) -52(4) yes
O(1) C(3) C(2) C(1) -8(3) yes
C(1) Pd(1) P(1) C(5) 89(1) yes
C(1) Pd(1) P(1) C(11) -33(1) yes
C(1) Pd(1) P(1) C(17) -149(1) yes
C(1) Pd(1) P(2) C(23) -134(2) yes
C(1) Pd(1) P(2) C(29) 102(2) yes
C(1) Pd(1) P(2) C(35) -16(2) yes
C(1) Pd(1) C(2) C(3) 123(2) yes
C(1) C(2) C(3) C(4) 178(2) yes
C(2) Pd(1) P(1) C(5) 85(1) yes
C(2) Pd(1) P(1) C(11) -37(1) yes
C(2) Pd(1) P(1) C(17) -153(1) yes
C(2) Pd(1) P(2) C(23) -131(1) yes
C(2) Pd(1) P(2) C(29) 104(1) yes
C(2) Pd(1) P(2) C(35) -13(1) yes
C(5) P(1) C(11) C(12) -50(2) yes
C(5) P(1) C(11) C(16) 134(2) yes
C(5) P(1) C(17) C(18) -5(2) yes
C(5) P(1) C(17) C(22) 167(2) yes
C(5) C(6) C(7) C(8) 2(4) yes
C(5) C(10) C(9) C(8) 0(5) yes
C(6) C(5) P(1) C(11) 135(1) yes
C(6) C(5) P(1) C(17) -117(2) yes
C(6) C(5) C(10) C(9) 3(4) yes
C(6) C(7) C(8) C(9) 0(5) yes
C(7) C(6) C(5) C(10) -5(3) yes
C(7) C(8) C(9) C(10) -2(5) yes
C(10) C(5) P(1) C(11) -40(2) yes
C(10) C(5) P(1) C(17) 65(2) yes
C(11) P(1) C(17) C(18) 102(2) yes
C(11) P(1) C(17) C(22) -84(2) yes
C(11) C(12) C(13) C(14) -3(4) yes
C(11) C(16) C(15) C(14) 6(5) yes
C(12) C(11) P(1) C(17) -158(2) yes
C(12) C(11) C(16) C(15) -5(4) yes
C(12) C(13) C(14) C(15) 3(5) yes
C(13) C(12) C(11) C(16) 4(4) yes
C(13) C(14) C(15) C(16) -5(5) yes
C(16) C(11) P(1) C(17) 26(2) yes
C(17) C(18) C(19) C(20) 2(5) yes
C(17) C(22) C(21) C(20) 0(4) yes
C(18) C(17) C(22) C(21) 0(4) yes
C(18) C(19) C(20) C(21) -2(5) yes
C(19) C(18) C(17) C(22) 0(4) yes
C(19) C(20) C(21) C(22) 0(5) yes
C(23) P(2) C(29) C(30) 14(2) yes
C(23) P(2) C(29) C(34) -161(2) yes
C(23) P(2) C(35) C(36) -101(2) yes
C(23) P(2) C(35) C(40) 75(2) yes
C(23) C(24) C(25) C(26) 2(4) yes
C(23) C(28) C(27) C(26) -7(4) yes
C(24) C(23) P(2) C(29) 101(2) yes
C(24) C(23) P(2) C(35) -148(2) yes
C(24) C(23) C(28) C(27) 8(4) yes
C(24) C(25) C(26) C(27) -1(4) yes
C(25) C(24) C(23) C(28) -6(4) yes
C(25) C(26) C(27) C(28) 3(4) yes
C(28) C(23) P(2) C(29) -74(2) yes
C(28) C(23) P(2) C(35) 35(2) yes
C(29) P(2) C(35) C(36) 8(2) yes
C(29) P(2) C(35) C(40) -174(2) yes
C(29) C(30) C(31) C(32) 5(4) yes
C(29) C(34) C(33) C(32) 1(6) yes
C(30) C(29) P(2) C(35) -93(2) yes
C(30) C(29) C(34) C(33) 3(6) yes
C(30) C(31) C(32) C(33) 0(5) yes
C(31) C(30) C(29) C(34) -7(4) yes
C(31) C(32) C(33) C(34) -2(5) yes
C(34) C(29) P(2) C(35) 90(2) yes
C(35) C(36) C(37) C(38) -5(5) yes
C(35) C(40) C(39) C(38) 0(4) yes
C(36) C(35) C(40) C(39) -2(3) yes
C(36) C(37) C(38) C(39) 3(6) yes
C(37) C(36) C(35) C(40) 4(4) yes
C(37) C(38) C(39) C(40) 0(5) yes
C(37) C(38) C(39) C(40) 0(5) yes
