#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/36/4073689.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_4073689
loop_
_publ_author_name
'Ogasawara, Masamichi'
'Okada, Atsushi'
'Watanabe, Susumu'
'Fan, Liyan'
'Uetake, Koichi'
'Nakajima, Kiyohiko'
'Takahashi, Tamotsu'
_publ_section_title
;
 Synthesis, Structure, and Reactivity of
 (1,2,3-η3-Butadien-3-yl)palladium Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5025
_journal_paper_doi               10.1021/om700538p
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C67 H51 B F24 P2 Pd '
_chemical_formula_sum            'C67 H51 B F24 P2 Pd'
_chemical_formula_weight         1491.26
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                104.254(4)
_cell_angle_beta                 90.176(3)
_cell_angle_gamma                77.2712(11)
_cell_formula_units_Z            2
_cell_length_a                   12.9774(11)
_cell_length_b                   21.5134(17)
_cell_length_c                   12.9372(7)
_cell_measurement_reflns_used    11601
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     3409.7(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19791
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13015
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2757
_reflns_number_gt                9420
_reflns_number_total             13015
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            om700538p-file003.cif
_cod_data_source_block           '_mo02'
_cod_original_formula_sum        'C67 H51 B F24 P2 Pd '
_cod_database_code               4073689
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd(1) Pd 0.17233(3) 0.767040(18) 0.42021(3) 0.04969(16) Uani 1.00 1 d .
P(1) P 0.28865(11) 0.67256(6) 0.32916(10) 0.0499(3) Uani 1.00 1 d .
P(2) P 0.19000(12) 0.83983(6) 0.31786(11) 0.0513(3) Uani 1.00 1 d .
F(1) F 0.4179(14) 0.5580(4) -0.2082(7) 0.293(8) Uani 1.00 1 d .
F(2) F 0.4709(7) 0.5630(4) -0.0722(11) 0.221(5) Uani 1.00 1 d .
F(3) F 0.3221(5) 0.5930(3) -0.0788(9) 0.202(4) Uani 1.00 1 d .
F(4) F 0.2584(11) 0.8304(7) -0.2297(8) 0.318(10) Uani 1.00 1 d .
F(5) F 0.2689(6) 0.8799(2) -0.0870(11) 0.242(6) Uani 1.00 1 d .
F(6) F 0.1762(4) 0.8187(4) -0.1215(13) 0.252(7) Uani 1.00 1 d .
F(7) F 1.0711(4) 0.7050(4) -0.0403(5) 0.143(2) Uani 1.00 1 d .
F(8) F 1.0831(4) 0.6084(4) -0.0994(8) 0.220(5) Uani 1.00 1 d .
F(9) F 1.1001(4) 0.6484(5) 0.0625(6) 0.197(4) Uani 1.00 1 d .
F(10) F 0.8069(6) 0.5755(6) 0.2100(10) 0.255(6) Uani 1.00 1 d .
F(11) F 0.6605(7) 0.6013(7) 0.1619(10) 0.256(7) Uani 1.00 1 d .
F(12) F 0.7189(16) 0.6598(5) 0.2649(6) 0.312(9) Uani 1.00 1 d .
F(13) F 0.6161(9) 0.8544(3) -0.4315(7) 0.212(5) Uani 1.00 1 d .
F(14) F 0.5363(7) 0.7904(5) -0.5012(11) 0.286(8) Uani 1.00 1 d .
F(15) F 0.6718(7) 0.7922(6) -0.5609(7) 0.234(5) Uani 1.00 1 d .
F(16) F 0.8672(13) 0.5707(5) -0.5483(6) 0.389(12) Uani 1.00 1 d .
F(17) F 0.9292(6) 0.5612(3) -0.4071(6) 0.161(3) Uani 1.00 1 d .
F(18) F 0.8055(7) 0.5323(3) -0.4488(10) 0.224(5) Uani 1.00 1 d .
F(19) F 0.5517(5) 0.9512(4) 0.2478(4) 0.160(3) Uani 1.00 1 d .
F(20) F 0.4402(4) 0.9697(3) 0.1415(4) 0.146(2) Uani 1.00 1 d .
F(21) F 0.5413(8) 1.0308(3) 0.1869(8) 0.219(5) Uani 1.00 1 d .
F(22) F 0.8332(9) 0.9974(3) -0.0808(11) 0.248(6) Uani 1.00 1 d .
F(23) F 0.8672(8) 0.9180(5) -0.1906(9) 0.228(5) Uani 1.00 1 d .
F(24) F 0.9349(7) 0.9194(9) -0.0576(13) 0.335(11) Uani 1.00 1 d .
C(1) C 0.0780(8) 0.8493(3) 0.5442(7) 0.080(2) Uani 1.00 1 d .
C(2) C 0.0327(5) 0.7953(3) 0.5312(5) 0.0768(17) Uani 1.00 1 d .
C(3) C 0.1021(5) 0.7343(3) 0.5393(5) 0.0676(16) Uani 1.00 1 d .
C(4) C 0.1057(5) 0.6937(3) 0.5987(5) 0.0704(16) Uani 1.00 1 d .
C(5) C -0.0775(7) 0.7958(5) 0.4907(10) 0.127(3) Uani 1.00 1 d .
C(6) C 0.1822(6) 0.6276(3) 0.5794(6) 0.086(2) Uani 1.00 1 d .
C(7) C 0.0306(8) 0.7119(5) 0.6951(6) 0.104(2) Uani 1.00 1 d .
C(8) C 0.2570(5) 0.8120(3) 0.1837(4) 0.0670(14) Uani 1.00 1 d .
C(9) C 0.3773(5) 0.7906(3) 0.1831(5) 0.0693(16) Uani 1.00 1 d .
C(10) C 0.4180(4) 0.7406(3) 0.2483(4) 0.0636(14) Uani 1.00 1 d .
C(11) C 0.3714(5) 0.6812(2) 0.2201(4) 0.0672(15) Uani 1.00 1 d .
C(12) C 0.0556(5) 0.8757(3) 0.2923(5) 0.0735(16) Uani 1.00 1 d .
C(13) C 0.0003(7) 0.8370(5) 0.2229(8) 0.128(4) Uani 1.00 1 d .
C(14) C -0.1057(9) 0.8604(10) 0.2078(9) 0.187(7) Uani 1.00 1 d .
C(15) C -0.1563(10) 0.9222(8) 0.2607(13) 0.160(5) Uani 1.00 1 d .
C(16) C -0.1069(9) 0.9590(7) 0.3299(11) 0.150(5) Uani 1.00 1 d .
C(17) C 0.0023(6) 0.9374(4) 0.3441(7) 0.096(2) Uani 1.00 1 d .
C(18) C 0.2488(4) 0.9074(2) 0.3841(4) 0.0593(13) Uani 1.00 1 d .
C(19) C 0.2423(7) 0.9617(3) 0.3429(5) 0.084(2) Uani 1.00 1 d .
C(20) C 0.2956(7) 1.0111(3) 0.3901(8) 0.096(2) Uani 1.00 1 d .
C(21) C 0.3512(7) 1.0054(3) 0.4797(8) 0.096(2) Uani 1.00 1 d .
C(22) C 0.3570(6) 0.9523(3) 0.5212(6) 0.0816(19) Uani 1.00 1 d .
C(23) C 0.3051(5) 0.9023(2) 0.4730(5) 0.0647(14) Uani 1.00 1 d .
C(24) C 0.2314(4) 0.6037(2) 0.2673(4) 0.0566(12) Uani 1.00 1 d .
C(25) C 0.1309(5) 0.6011(3) 0.3044(4) 0.0641(14) Uani 1.00 1 d .
C(26) C 0.0858(7) 0.5483(3) 0.2586(5) 0.082(2) Uani 1.00 1 d .
C(27) C 0.1373(9) 0.4991(3) 0.1736(7) 0.096(2) Uani 1.00 1 d .
C(28) C 0.2314(9) 0.5012(3) 0.1394(6) 0.098(2) Uani 1.00 1 d .
C(29) C 0.2833(6) 0.5513(3) 0.1812(5) 0.0755(17) Uani 1.00 1 d .
C(30) C 0.3870(4) 0.6452(2) 0.4182(4) 0.0548(11) Uani 1.00 1 d .
C(31) C 0.3930(5) 0.6851(3) 0.5205(4) 0.0627(13) Uani 1.00 1 d .
C(32) C 0.4658(6) 0.6633(4) 0.5874(5) 0.081(2) Uani 1.00 1 d .
C(33) C 0.5359(6) 0.6034(4) 0.5562(7) 0.087(2) Uani 1.00 1 d .
C(34) C 0.5322(7) 0.5647(4) 0.4542(7) 0.098(2) Uani 1.00 1 d .
C(35) C 0.4585(7) 0.5850(3) 0.3886(6) 0.093(2) Uani 1.00 1 d .
C(36) C 0.5456(4) 0.7347(2) -0.1071(3) 0.0463(10) Uani 1.00 1 d .
C(37) C 0.5243(4) 0.6733(2) -0.1124(4) 0.0513(11) Uani 1.00 1 d .
C(38) C 0.4237(4) 0.6611(2) -0.1206(4) 0.0575(12) Uani 1.00 1 d .
C(39) C 0.3387(4) 0.7108(2) -0.1268(4) 0.0627(14) Uani 1.00 1 d .
C(40) C 0.3559(4) 0.7715(2) -0.1269(4) 0.0602(13) Uani 1.00 1 d .
C(41) C 0.4583(4) 0.7834(2) -0.1164(4) 0.0529(11) Uani 1.00 1 d .
C(42) C 0.4069(5) 0.5957(3) -0.1252(5) 0.0712(16) Uani 1.00 1 d .
C(43) C 0.2666(5) 0.8251(3) -0.1374(7) 0.082(2) Uani 1.00 1 d .
C(44) C 0.7495(4) 0.7040(2) -0.0412(3) 0.0459(10) Uani 1.00 1 d .
C(45) C 0.8576(4) 0.6945(2) -0.0577(4) 0.0517(11) Uani 1.00 1 d .
C(46) C 0.9297(4) 0.6620(3) 0.0024(4) 0.0600(13) Uani 1.00 1 d .
C(47) C 0.8952(5) 0.6372(3) 0.0813(4) 0.0669(15) Uani 1.00 1 d .
C(48) C 0.7867(5) 0.6456(3) 0.0984(4) 0.0638(14) Uani 1.00 1 d .
C(49) C 0.7157(4) 0.6799(2) 0.0412(4) 0.0548(11) Uani 1.00 1 d .
C(50) C 1.0460(6) 0.6532(4) -0.0197(6) 0.085(2) Uani 1.00 1 d .
C(51) C 0.7475(7) 0.6195(6) 0.1823(6) 0.108(3) Uani 1.00 1 d .
C(52) C 0.7021(3) 0.7238(2) -0.2383(3) 0.0442(9) Uani 1.00 1 d .
C(53) C 0.6588(4) 0.7665(2) -0.3013(4) 0.0509(11) Uani 1.00 1 d .
C(54) C 0.6754(4) 0.7490(2) -0.4119(4) 0.0524(11) Uani 1.00 1 d .
C(55) C 0.7358(5) 0.6888(2) -0.4628(4) 0.0595(13) Uani 1.00 1 d .
C(56) C 0.7815(4) 0.6463(2) -0.4036(4) 0.0563(12) Uani 1.00 1 d .
C(57) C 0.7639(4) 0.6637(2) -0.2926(3) 0.0469(10) Uani 1.00 1 d .
C(58) C 0.6202(6) 0.7956(3) -0.4722(5) 0.0736(19) Uani 1.00 1 d .
C(59) C 0.8514(7) 0.5818(3) -0.4577(5) 0.083(2) Uani 1.00 1 d .
C(60) C 0.6740(4) 0.8229(2) -0.0585(3) 0.0476(10) Uani 1.00 1 d .
C(61) C 0.6064(4) 0.8649(2) 0.0288(4) 0.0553(12) Uani 1.00 1 d .
C(62) C 0.6166(5) 0.9290(3) 0.0714(4) 0.0669(15) Uani 1.00 1 d .
C(63) C 0.6947(6) 0.9537(3) 0.0330(5) 0.0750(17) Uani 1.00 1 d .
C(64) C 0.7625(5) 0.9126(3) -0.0492(6) 0.0736(16) Uani 1.00 1 d .
C(65) C 0.7517(4) 0.8490(2) -0.0946(4) 0.0600(13) Uani 1.00 1 d .
C(66) C 0.5395(7) 0.9704(4) 0.1617(6) 0.091(2) Uani 1.00 1 d .
C(67) C 0.8485(9) 0.9378(5) -0.0880(8) 0.107(3) Uani 1.00 1 d .
B(1) B 0.6684(4) 0.7458(2) -0.1102(4) 0.0456(11) Uani 1.00 1 d .
H(1) H 0.034(6) 0.885(4) 0.517(5) 0.08(2) Uiso 1.00 1 c .
H(2) H 0.119(8) 0.852(5) 0.588(7) 0.11(3) Uiso 1.00 1 c .
H(3) H -0.1087 0.8385 0.4803 0.153 Uiso 1.00 1 c R
H(4) H -0.1205 0.7860 0.5421 0.153 Uiso 1.00 1 c R
H(5) H -0.0728 0.7632 0.4241 0.153 Uiso 1.00 1 c R
H(6) H 0.1511 0.5945 0.5351 0.103 Uiso 1.00 1 c R
H(7) H 0.1978 0.6170 0.6464 0.103 Uiso 1.00 1 c R
H(8) H 0.2463 0.6291 0.5444 0.103 Uiso 1.00 1 c R
H(9) H 0.0615 0.7352 0.7558 0.125 Uiso 1.00 1 c R
H(10) H 0.0168 0.6726 0.7092 0.125 Uiso 1.00 1 c R
H(11) H -0.0345 0.7394 0.6820 0.125 Uiso 1.00 1 c R
H(12) H 0.2301 0.7754 0.1425 0.080 Uiso 1.00 1 c R
H(13) H 0.2391 0.8475 0.1483 0.080 Uiso 1.00 1 c R
H(14) H 0.4053 0.8294 0.2108 0.083 Uiso 1.00 1 c R
H(15) H 0.4048 0.7718 0.1098 0.083 Uiso 1.00 1 c R
H(16) H 0.4943 0.7265 0.2370 0.076 Uiso 1.00 1 c R
H(17) H 0.4020 0.7619 0.3235 0.076 Uiso 1.00 1 c R
H(18) H 0.4284 0.6422 0.1994 0.081 Uiso 1.00 1 c R
H(19) H 0.3288 0.6833 0.1588 0.081 Uiso 1.00 1 c R
H(20) H 0.0346 0.7946 0.1857 0.153 Uiso 1.00 1 c R
H(21) H -0.1422 0.8336 0.1613 0.224 Uiso 1.00 1 c R
H(22) H -0.2264 0.9384 0.2479 0.192 Uiso 1.00 1 c R
H(23) H -0.1438 0.9999 0.3702 0.180 Uiso 1.00 1 c R
H(24) H 0.0377 0.9655 0.3891 0.115 Uiso 1.00 1 c R
H(25) H 0.2027 0.9656 0.2838 0.101 Uiso 1.00 1 c R
H(26) H 0.2934 1.0470 0.3615 0.115 Uiso 1.00 1 c R
H(27) H 0.3854 1.0382 0.5123 0.116 Uiso 1.00 1 c R
H(28) H 0.3952 0.9491 0.5813 0.098 Uiso 1.00 1 c R
H(29) H 0.3089 0.8661 0.5012 0.078 Uiso 1.00 1 c R
H(30) H 0.0943 0.6350 0.3600 0.077 Uiso 1.00 1 c R
H(31) H 0.0206 0.5463 0.2856 0.099 Uiso 1.00 1 c R
H(32) H 0.1060 0.4648 0.1408 0.116 Uiso 1.00 1 c R
H(33) H 0.2657 0.4668 0.0834 0.117 Uiso 1.00 1 c R
H(34) H 0.3498 0.5504 0.1536 0.091 Uiso 1.00 1 c R
H(35) H 0.3474 0.7264 0.5428 0.075 Uiso 1.00 1 c R
H(36) H 0.4680 0.6897 0.6558 0.097 Uiso 1.00 1 c R
H(37) H 0.5849 0.5890 0.6027 0.104 Uiso 1.00 1 c R
H(38) H 0.5807 0.5245 0.4309 0.117 Uiso 1.00 1 c R
H(39) H 0.4557 0.5576 0.3212 0.111 Uiso 1.00 1 c R
H(40) H 0.5807 0.6386 -0.1104 0.062 Uiso 1.00 1 c R
H(41) H 0.2707 0.7034 -0.1309 0.075 Uiso 1.00 1 c R
H(42) H 0.4679 0.8251 -0.1156 0.063 Uiso 1.00 1 c R
H(43) H 0.8832 0.7103 -0.1109 0.062 Uiso 1.00 1 c R
H(44) H 0.9429 0.6155 0.1217 0.080 Uiso 1.00 1 c R
H(45) H 0.6436 0.6872 0.0577 0.066 Uiso 1.00 1 c R
H(46) H 0.6178 0.8079 -0.2681 0.061 Uiso 1.00 1 c R
H(47) H 0.7458 0.6767 -0.5369 0.071 Uiso 1.00 1 c R
H(48) H 0.7949 0.6339 -0.2541 0.056 Uiso 1.00 1 c R
H(49) H 0.5546 0.8493 0.0577 0.066 Uiso 1.00 1 c R
H(50) H 0.7009 0.9968 0.0619 0.090 Uiso 1.00 1 c R
H(51) H 0.7980 0.8229 -0.1513 0.072 Uiso 1.00 1 c R
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 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, 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
P(1) Pd(1) P(2) 101.42(4) yes
P(1) Pd(1) C(1) 165.0(2) yes
P(1) Pd(1) C(2) 138.4(2) yes
P(1) Pd(1) C(3) 102.16(16) yes
P(2) Pd(1) C(1) 90.2(2) yes
P(2) Pd(1) C(2) 117.0(2) yes
P(2) Pd(1) C(3) 155.92(16) yes
C(1) Pd(1) C(2) 36.8(3) yes
C(1) Pd(1) C(3) 67.5(3) yes
C(2) Pd(1) C(3) 39.0(2) yes
Pd(1) P(1) C(11) 115.81(18) yes
Pd(1) P(1) C(24) 116.27(18) yes
Pd(1) P(1) C(30) 109.68(15) yes
C(11) P(1) C(24) 103.9(2) yes
C(11) P(1) C(30) 102.2(2) yes
C(24) P(1) C(30) 107.8(2) yes
Pd(1) P(2) C(8) 122.5(2) yes
Pd(1) P(2) C(12) 104.5(2) yes
Pd(1) P(2) C(18) 115.1(2) yes
C(8) P(2) C(12) 103.1(3) yes
C(8) P(2) C(18) 103.2(3) yes
C(12) P(2) C(18) 107.0(3) yes
Pd(1) C(1) C(2) 71.2(3) yes
Pd(1) C(2) C(1) 72.0(4) yes
Pd(1) C(2) C(3) 67.9(3) yes
Pd(1) C(2) C(5) 121.2(6) yes
C(1) C(2) C(3) 116.4(7) yes
C(1) C(2) C(5) 122.4(8) yes
C(3) C(2) C(5) 120.3(7) yes
Pd(1) C(3) C(2) 73.0(4) yes
Pd(1) C(3) C(4) 150.5(5) yes
C(2) C(3) C(4) 136.3(6) yes
C(3) C(4) C(6) 124.5(6) yes
C(3) C(4) C(7) 119.7(6) yes
C(6) C(4) C(7) 115.8(7) yes
P(2) C(8) C(9) 114.4(4) yes
C(8) C(9) C(10) 114.8(6) yes
C(9) C(10) C(11) 113.5(5) yes
P(1) C(11) C(10) 114.1(3) yes
P(2) C(12) C(13) 118.7(5) yes
P(2) C(12) C(17) 123.7(5) yes
C(13) C(12) C(17) 117.4(7) yes
C(12) C(13) C(14) 120.9(10) yes
C(13) C(14) C(15) 120.2(13) yes
C(14) C(15) C(16) 120.2(12) yes
C(15) C(16) C(17) 120.7(11) yes
C(12) C(17) C(16) 120.5(8) yes
P(2) C(18) C(19) 120.9(5) yes
P(2) C(18) C(23) 118.9(4) yes
C(19) C(18) C(23) 120.1(6) yes
C(18) C(19) C(20) 120.2(7) yes
C(19) C(20) C(21) 118.8(8) yes
C(20) C(21) C(22) 121.2(8) yes
C(21) C(22) C(23) 120.1(7) yes
C(18) C(23) C(22) 119.6(6) yes
P(1) C(24) C(25) 119.7(3) yes
P(1) C(24) C(29) 122.9(5) yes
C(25) C(24) C(29) 117.4(5) yes
C(24) C(25) C(26) 120.6(5) yes
C(25) C(26) C(27) 120.3(8) yes
C(26) C(27) C(28) 119.0(8) yes
C(27) C(28) C(29) 124.7(6) yes
C(24) C(29) C(28) 117.8(7) yes
P(1) C(30) C(31) 120.5(4) yes
P(1) C(30) C(35) 122.0(4) yes
C(31) C(30) C(35) 117.5(5) yes
C(30) C(31) C(32) 119.8(5) yes
C(31) C(32) C(33) 121.5(6) yes
C(32) C(33) C(34) 118.8(8) yes
C(33) C(34) C(35) 120.1(7) yes
C(30) C(35) C(34) 122.2(6) yes
C(37) C(36) C(41) 114.9(5) yes
C(37) C(36) B(1) 122.3(4) yes
C(41) C(36) B(1) 122.0(4) yes
C(36) C(37) C(38) 123.8(4) yes
C(37) C(38) C(39) 119.7(5) yes
C(37) C(38) C(42) 120.9(5) yes
C(39) C(38) C(42) 119.4(5) yes
C(38) C(39) C(40) 118.9(5) yes
C(39) C(40) C(41) 120.6(5) yes
C(39) C(40) C(43) 120.0(6) yes
C(41) C(40) C(43) 119.4(6) yes
C(36) C(41) C(40) 122.0(5) yes
F(1) C(42) F(2) 100.3(8) yes
F(1) C(42) F(3) 108.1(11) yes
F(1) C(42) C(38) 117.6(8) yes
F(2) C(42) F(3) 96.6(8) yes
F(2) C(42) C(38) 114.5(7) yes
F(3) C(42) C(38) 116.7(5) yes
F(4) C(43) F(5) 103.5(11) yes
F(4) C(43) F(6) 98.1(12) yes
F(4) C(43) C(40) 112.7(8) yes
F(5) C(43) F(6) 105.7(8) yes
F(5) C(43) C(40) 116.7(7) yes
F(6) C(43) C(40) 117.8(9) yes
C(45) C(44) C(49) 116.1(4) yes
C(45) C(44) B(1) 120.2(4) yes
C(49) C(44) B(1) 123.5(4) yes
C(44) C(45) C(46) 122.3(5) yes
C(45) C(46) C(47) 120.8(5) yes
C(45) C(46) C(50) 119.6(6) yes
C(47) C(46) C(50) 119.6(6) yes
C(46) C(47) C(48) 117.9(5) yes
C(47) C(48) C(49) 121.1(6) yes
C(47) C(48) C(51) 119.0(6) yes
C(49) C(48) C(51) 119.8(6) yes
C(44) C(49) C(48) 121.7(5) yes
F(7) C(50) F(8) 103.2(8) yes
F(7) C(50) F(9) 100.4(8) yes
F(7) C(50) C(46) 113.4(6) yes
F(8) C(50) F(9) 111.9(8) yes
F(8) C(50) C(46) 113.9(7) yes
F(9) C(50) C(46) 112.9(7) yes
F(10) C(51) F(11) 107.0(13) yes
F(10) C(51) F(12) 103.1(11) yes
F(10) C(51) C(48) 118.0(8) yes
F(11) C(51) F(12) 98.4(13) yes
F(11) C(51) C(48) 113.7(9) yes
F(12) C(51) C(48) 114.3(12) yes
C(53) C(52) C(57) 115.8(4) yes
C(53) C(52) B(1) 118.5(3) yes
C(57) C(52) B(1) 125.5(4) yes
C(52) C(53) C(54) 122.1(4) yes
C(53) C(54) C(55) 120.4(5) yes
C(53) C(54) C(58) 118.0(4) yes
C(55) C(54) C(58) 121.4(5) yes
C(54) C(55) C(56) 119.2(5) yes
C(55) C(56) C(57) 120.3(4) yes
C(55) C(56) C(59) 119.7(5) yes
C(57) C(56) C(59) 120.0(5) yes
C(52) C(57) C(56) 122.2(4) yes
F(13) C(58) F(14) 108.2(9) yes
F(13) C(58) F(15) 96.4(9) yes
F(13) C(58) C(54) 115.9(7) yes
F(14) C(58) F(15) 102.4(9) yes
F(14) C(58) C(54) 117.7(9) yes
F(15) C(58) C(54) 113.4(7) yes
F(16) C(59) F(17) 115.1(10) yes
F(16) C(59) F(18) 102.0(10) yes
F(16) C(59) C(56) 117.6(8) yes
F(17) C(59) F(18) 91.6(7) yes
F(17) C(59) C(56) 116.1(5) yes
F(18) C(59) C(56) 109.8(7) yes
C(61) C(60) C(65) 116.2(4) yes
C(61) C(60) B(1) 123.0(5) yes
C(65) C(60) B(1) 120.6(4) yes
C(60) C(61) C(62) 120.6(5) yes
C(61) C(62) C(63) 121.7(5) yes
C(61) C(62) C(66) 116.9(6) yes
C(63) C(62) C(66) 121.5(6) yes
C(62) C(63) C(64) 117.9(6) yes
C(63) C(64) C(65) 121.2(7) yes
C(63) C(64) C(67) 118.2(6) yes
C(65) C(64) C(67) 120.6(6) yes
C(60) C(65) C(64) 122.3(5) yes
F(19) C(66) F(20) 103.4(8) yes
F(19) C(66) F(21) 106.1(8) yes
F(19) C(66) C(62) 113.8(6) yes
F(20) C(66) F(21) 104.6(7) yes
F(20) C(66) C(62) 113.5(6) yes
F(21) C(66) C(62) 114.5(8) yes
F(22) C(67) F(23) 97.4(12) yes
F(22) C(67) F(24) 108.7(14) yes
F(22) C(67) C(64) 118.2(10) yes
F(23) C(67) F(24) 100.9(11) yes
F(23) C(67) C(64) 113.3(10) yes
F(24) C(67) C(64) 115.7(13) yes
C(36) B(1) C(44) 113.8(4) yes
C(36) B(1) C(52) 102.9(3) yes
C(36) B(1) C(60) 112.4(3) yes
C(44) B(1) C(52) 113.0(3) yes
C(44) B(1) C(60) 104.3(3) yes
C(52) B(1) C(60) 110.7(4) yes
Pd(1) C(1) H(1) 115(4) no
Pd(1) C(1) H(2) 99(6) no
C(2) C(1) H(1) 112(5) no
C(2) C(1) H(2) 115(8) no
H(1) C(1) H(2) 129(9) no
C(2) C(5) H(3) 109.5(9) no
C(2) C(5) H(4) 109.5(11) no
C(2) C(5) H(5) 109.5(7) no
H(3) C(5) H(4) 109.5(8) no
H(3) C(5) H(5) 109.5(13) no
H(4) C(5) H(5) 109.5(11) no
C(4) C(6) H(6) 109.5(7) no
C(4) C(6) H(7) 109.5(6) no
C(4) C(6) H(8) 109.5(7) no
H(6) C(6) H(7) 109.5(9) no
H(6) C(6) H(8) 109.5(7) no
H(7) C(6) H(8) 109.5(8) no
C(4) C(7) H(9) 109.5(9) no
C(4) C(7) H(10) 109.5(7) no
C(4) C(7) H(11) 109.5(7) no
H(9) C(7) H(10) 109.5(9) no
H(9) C(7) H(11) 109.5(8) no
H(10) C(7) H(11) 109.5(10) no
P(2) C(8) H(12) 108.7(5) no
P(2) C(8) H(13) 108.7(4) no
C(9) C(8) H(12) 108.7(5) no
C(9) C(8) H(13) 108.7(6) no
H(12) C(8) H(13) 107.6(6) no
C(8) C(9) H(14) 108.6(5) no
C(8) C(9) H(15) 108.6(5) no
C(10) C(9) H(14) 108.6(5) no
C(10) C(9) H(15) 108.6(5) no
H(14) C(9) H(15) 107.5(7) no
C(9) C(10) H(16) 108.9(6) no
C(9) C(10) H(17) 108.9(5) no
C(11) C(10) H(16) 108.9(5) no
C(11) C(10) H(17) 108.9(6) no
H(16) C(10) H(17) 107.7(5) no
P(1) C(11) H(18) 108.7(5) no
P(1) C(11) H(19) 108.7(5) no
C(10) C(11) H(18) 108.7(6) no
C(10) C(11) H(19) 108.7(5) no
H(18) C(11) H(19) 107.6(5) no
C(12) C(13) H(20) 119.6(9) no
C(14) C(13) H(20) 119.6(12) no
C(13) C(14) H(21) 119.9(15) no
C(15) C(14) H(21) 119.9(12) no
C(14) C(15) H(22) 119.9(15) no
C(16) C(15) H(22) 119.9(14) no
C(15) C(16) H(23) 119.6(12) no
C(17) C(16) H(23) 119.6(12) no
C(12) C(17) H(24) 119.8(7) no
C(16) C(17) H(24) 119.8(8) no
C(18) C(19) H(25) 119.9(8) no
C(20) C(19) H(25) 119.9(8) no
C(19) C(20) H(26) 120.6(9) no
C(21) C(20) H(26) 120.6(9) no
C(20) C(21) H(27) 119.4(9) no
C(22) C(21) H(27) 119.4(9) no
C(21) C(22) H(28) 120.0(8) no
C(23) C(22) H(28) 120.0(8) no
C(18) C(23) H(29) 120.2(6) no
C(22) C(23) H(29) 120.2(6) no
C(24) C(25) H(30) 119.7(6) no
C(26) C(25) H(30) 119.7(7) no
C(25) C(26) H(31) 119.8(6) no
C(27) C(26) H(31) 119.8(8) no
C(26) C(27) H(32) 120.5(11) no
C(28) C(27) H(32) 120.5(8) no
C(27) C(28) H(33) 117.6(9) no
C(29) C(28) H(33) 117.7(10) no
C(24) C(29) H(34) 121.1(6) no
C(28) C(29) H(34) 121.1(6) no
C(30) C(31) H(35) 120.1(6) no
C(32) C(31) H(35) 120.1(5) no
C(31) C(32) H(36) 119.3(7) no
C(33) C(32) H(36) 119.2(8) no
C(32) C(33) H(37) 120.6(7) no
C(34) C(33) H(37) 120.6(7) no
C(33) C(34) H(38) 120.0(9) no
C(35) C(34) H(38) 120.0(8) no
C(30) C(35) H(39) 118.9(8) no
C(34) C(35) H(39) 118.9(7) no
C(36) C(37) H(40) 118.1(5) no
C(38) C(37) H(40) 118.1(5) no
C(38) C(39) H(41) 120.5(6) no
C(40) C(39) H(41) 120.6(5) no
C(36) C(41) H(42) 119.0(5) no
C(40) C(41) H(42) 119.0(5) no
C(44) C(45) H(43) 118.8(5) no
C(46) C(45) H(43) 118.8(5) no
C(46) C(47) H(44) 121.1(6) no
C(48) C(47) H(44) 121.1(7) no
C(44) C(49) H(45) 119.1(5) no
C(48) C(49) H(45) 119.1(6) no
C(52) C(53) H(46) 119.0(4) no
C(54) C(53) H(46) 119.0(5) no
C(54) C(55) H(47) 120.4(6) no
C(56) C(55) H(47) 120.4(5) no
C(52) C(57) H(48) 118.9(4) no
C(56) C(57) H(48) 118.9(4) no
C(60) C(61) H(49) 119.7 no
C(62) C(61) H(49) 119.7 no
C(62) C(63) H(50) 121.1 no
C(64) C(63) H(50) 121.1 no
C(60) C(65) H(51) 118.9 no
C(64) C(65) H(51) 118.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) P(1) 2.2973(11) yes
Pd(1) P(2) 2.3322(16) yes
Pd(1) C(1) 2.205(7) yes
Pd(1) C(2) 2.195(7) yes
Pd(1) C(3) 2.127(7) yes
P(1) C(11) 1.845(7) yes
P(1) C(24) 1.813(5) yes
P(1) C(30) 1.816(5) yes
P(2) C(8) 1.842(6) yes
P(2) C(12) 1.810(6) yes
P(2) C(18) 1.816(6) yes
F(1) C(42) 1.163(10) yes
F(2) C(42) 1.277(14) yes
F(3) C(42) 1.274(11) yes
F(4) C(43) 1.229(15) yes
F(5) C(43) 1.206(10) yes
F(6) C(43) 1.234(11) yes
F(7) C(50) 1.314(14) yes
F(8) C(50) 1.238(11) yes
F(9) C(50) 1.285(11) yes
F(10) C(51) 1.209(16) yes
F(11) C(51) 1.279(15) yes
F(12) C(51) 1.198(12) yes
F(13) C(58) 1.233(9) yes
F(14) C(58) 1.170(13) yes
F(15) C(58) 1.309(13) yes
F(16) C(59) 1.148(10) yes
F(17) C(59) 1.259(11) yes
F(18) C(59) 1.355(12) yes
F(19) C(66) 1.279(11) yes
F(20) C(66) 1.317(11) yes
F(21) C(66) 1.266(11) yes
F(22) C(67) 1.232(13) yes
F(23) C(67) 1.296(15) yes
F(24) C(67) 1.203(16) yes
C(1) C(2) 1.388(12) yes
C(2) C(3) 1.445(9) yes
C(2) C(5) 1.520(12) yes
C(3) C(4) 1.292(10) yes
C(4) C(6) 1.509(9) yes
C(4) C(7) 1.502(11) yes
C(8) C(9) 1.526(9) yes
C(9) C(10) 1.530(9) yes
C(10) C(11) 1.497(9) yes
C(12) C(13) 1.381(13) yes
C(12) C(17) 1.360(9) yes
C(13) C(14) 1.388(15) yes
C(14) C(15) 1.36(2) yes
C(15) C(16) 1.31(2) yes
C(16) C(17) 1.417(14) yes
C(18) C(19) 1.387(10) yes
C(18) C(23) 1.375(9) yes
C(19) C(20) 1.408(12) yes
C(20) C(21) 1.381(14) yes
C(21) C(22) 1.364(13) yes
C(22) C(23) 1.409(10) yes
C(24) C(25) 1.408(9) yes
C(24) C(29) 1.421(7) yes
C(25) C(26) 1.394(10) yes
C(26) C(27) 1.377(10) yes
C(27) C(28) 1.314(16) yes
C(28) C(29) 1.391(12) yes
C(30) C(31) 1.402(7) yes
C(30) C(35) 1.382(8) yes
C(31) C(32) 1.365(10) yes
C(32) C(33) 1.372(11) yes
C(33) C(34) 1.382(12) yes
C(34) C(35) 1.350(13) yes
C(36) C(37) 1.393(7) yes
C(36) C(41) 1.391(6) yes
C(36) B(1) 1.663(8) yes
C(37) C(38) 1.386(8) yes
C(38) C(39) 1.374(7) yes
C(38) C(42) 1.458(9) yes
C(39) C(40) 1.373(9) yes
C(40) C(41) 1.407(8) yes
C(40) C(43) 1.476(9) yes
C(44) C(45) 1.382(7) yes
C(44) C(49) 1.405(8) yes
C(44) B(1) 1.638(7) yes
C(45) C(46) 1.395(8) yes
C(46) C(47) 1.378(9) yes
C(46) C(50) 1.499(10) yes
C(47) C(48) 1.390(9) yes
C(48) C(49) 1.380(8) yes
C(48) C(51) 1.478(13) yes
C(52) C(53) 1.400(7) yes
C(52) C(57) 1.381(5) yes
C(52) B(1) 1.640(7) yes
C(53) C(54) 1.392(7) yes
C(54) C(55) 1.364(6) yes
C(54) C(58) 1.482(9) yes
C(55) C(56) 1.371(8) yes
C(56) C(57) 1.397(7) yes
C(56) C(59) 1.486(8) yes
C(60) C(61) 1.420(6) yes
C(60) C(65) 1.389(9) yes
C(60) B(1) 1.648(7) yes
C(61) C(62) 1.389(8) yes
C(62) C(63) 1.388(11) yes
C(62) C(66) 1.504(9) yes
C(63) C(64) 1.374(9) yes
C(64) C(65) 1.389(8) yes
C(64) C(67) 1.482(15) yes
C(1) H(1) 0.99(8) no
C(1) H(2) 0.77(10) no
C(5) H(3) 0.960(11) no
C(5) H(4) 0.960(13) no
C(5) H(5) 0.960(11) no
C(6) H(6) 0.960(8) no
C(6) H(7) 0.960(8) no
C(6) H(8) 0.960(9) no
C(7) H(9) 0.960(9) no
C(7) H(10) 0.960(12) no
C(7) H(11) 0.960(9) no
C(8) H(12) 0.970(6) no
C(8) H(13) 0.970(7) no
C(9) H(14) 0.970(7) no
C(9) H(15) 0.970(6) no
C(10) H(16) 0.970(5) no
C(10) H(17) 0.970(5) no
C(11) H(18) 0.970(5) no
C(11) H(19) 0.970(6) no
C(13) H(20) 0.930(10) no
C(14) H(21) 0.930(16) no
C(15) H(22) 0.930(13) no
C(16) H(23) 0.930(12) no
C(17) H(24) 0.930(8) no
C(19) H(25) 0.930(8) no
C(20) H(26) 0.930(9) no
C(21) H(27) 0.930(9) no
C(22) H(28) 0.930(8) no
C(23) H(29) 0.930(6) no
C(25) H(30) 0.930(5) no
C(26) H(31) 0.930(9) no
C(27) H(32) 0.930(9) no
C(28) H(33) 0.930(7) no
C(29) H(34) 0.930(8) no
C(31) H(35) 0.930(5) no
C(32) H(36) 0.930(6) no
C(33) H(37) 0.930(9) no
C(34) H(38) 0.930(7) no
C(35) H(39) 0.930(7) no
C(37) H(40) 0.930(4) no
C(39) H(41) 0.930(6) no
C(41) H(42) 0.930(5) no
C(45) H(43) 0.930(6) no
C(47) H(44) 0.930(6) no
C(49) H(45) 0.930(5) no
C(53) H(46) 0.930(4) no
C(55) H(47) 0.930(5) no
C(57) H(48) 0.930(5) no
C(61) H(49) 0.930 no
C(63) H(50) 0.930 no
C(65) H(51) 0.930 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
F(1) C(34) 3.554(11) 2_665
F(1) C(35) 3.435(10) 2_665
F(3) F(7) 3.555(8) 1_455
F(3) F(8) 3.065(9) 1_455
F(3) F(9) 3.243(10) 1_455
F(3) C(50) 3.548(10) 1_455
F(5) F(22) 3.015(12) 2_675
F(6) F(7) 3.420(15) 1_455
F(6) F(24) 3.366(13) 1_455
F(7) F(3) 3.555(8) 1_655
F(7) F(6) 3.420(15) 1_655
F(7) C(7) 3.495(11) 1_654
F(8) F(3) 3.065(9) 1_655
F(9) F(3) 3.243(10) 1_655
F(9) C(24) 3.370(10) 1_655
F(9) C(25) 3.516(12) 1_655
F(9) C(29) 3.427(11) 1_655
F(10) F(16) 3.241(16) 1_556
F(12) F(15) 3.106(14) 1_556
F(12) C(55) 3.438(10) 1_556
F(13) C(20) 3.265(13) 2_675
F(13) C(21) 3.341(12) 2_675
F(14) C(23) 3.481(11) 1_554
F(14) C(31) 3.293(14) 1_554
F(14) C(32) 3.505(17) 1_554
F(15) F(12) 3.106(14) 1_554
F(15) C(5) 3.333(14) 1_654
F(16) F(10) 3.241(16) 1_554
F(16) F(17) 3.356(14) 2_764
F(17) F(16) 3.356(14) 2_764
F(17) F(17) 3.296(8) 2_764
F(17) C(26) 3.422(12) 2_665
F(18) C(6) 3.408(10) 2_665
F(18) C(26) 3.472(14) 2_665
F(18) C(33) 3.491(11) 1_554
F(19) C(22) 3.556(10) 2_676
F(20) F(22) 3.585(13) 2_675
F(20) C(20) 3.542(11) .
F(20) C(63) 3.378(10) 2_675
F(22) F(5) 3.015(12) 2_675
F(22) F(20) 3.585(13) 2_675
F(24) F(6) 3.366(13) 1_655
C(5) F(15) 3.333(14) 1_456
C(6) F(18) 3.408(10) 2_665
C(7) F(7) 3.495(11) 1_456
C(20) F(13) 3.265(13) 2_675
C(20) F(20) 3.542(11) .
C(21) F(13) 3.341(12) 2_675
C(22) F(19) 3.556(10) 2_676
C(23) F(14) 3.481(11) 1_556
C(24) F(9) 3.370(10) 1_455
C(25) F(9) 3.516(12) 1_455
C(26) F(17) 3.422(12) 2_665
C(26) F(18) 3.472(14) 2_665
C(29) F(9) 3.427(11) 1_455
C(31) F(14) 3.293(14) 1_556
C(32) F(14) 3.505(17) 1_556
C(33) F(18) 3.491(11) 1_556
C(33) C(55) 3.535(12) 1_556
C(33) C(56) 3.513(11) 1_556
C(34) F(1) 3.554(11) 2_665
C(34) C(34) 3.535(15) 2_666
C(35) F(1) 3.435(10) 2_665
C(50) F(3) 3.548(10) 1_655
C(55) F(12) 3.438(10) 1_554
C(55) C(33) 3.535(12) 1_554
C(56) C(33) 3.513(11) 1_554
C(63) F(20) 3.378(10) 2_675
F(1) H(7) 3.584(14) 1_554
F(1) H(34) 3.567(14) 2_665
F(1) H(37) 3.550(14) 1_554
F(1) H(38) 2.986(8) 2_665
F(1) H(39) 2.728(9) 2_665
F(2) H(18) 3.493(12) .
F(2) H(33) 3.332(9) 2_665
F(2) H(34) 3.418(13) .
F(2) H(34) 2.953(8) 2_665
F(2) H(39) 3.583(11) 2_665
F(3) H(19) 3.219(10) .
F(3) H(34) 3.348(12) .
F(4) H(2) 3.03(10) 1_554
F(4) H(9) 3.587(16) 1_554
F(4) H(35) 3.262(10) 1_554
F(4) H(36) 3.597(12) 1_554
F(5) H(13) 3.327(14) .
F(5) H(50) 2.709 2_675
F(6) H(9) 2.780(10) 1_554
F(6) H(13) 3.517(16) .
F(7) H(9) 2.864(8) 1_654
F(7) H(10) 3.252(7) 1_654
F(7) H(12) 3.425(7) 1_655
F(7) H(20) 3.053(6) 1_655
F(7) H(41) 2.836(6) 1_655
F(8) H(10) 3.150(11) 1_654
F(8) H(32) 3.174(8) 2_665
F(8) H(41) 3.589(9) 1_655
F(9) H(12) 3.466(11) 1_655
F(9) H(19) 3.380(7) 1_655
F(9) H(20) 3.086(10) 1_655
F(10) H(31) 2.925(8) 1_655
F(10) H(47) 3.440(11) 1_556
F(11) H(16) 3.002(11) .
F(11) H(18) 2.952(9) .
F(11) H(33) 3.200(12) 2_665
F(12) H(16) 3.015(18) .
F(12) H(47) 2.535(8) 1_556
F(13) H(4) 3.392(11) 1_654
F(13) H(26) 2.616(9) 2_675
F(13) H(27) 2.757(8) 2_675
F(13) H(28) 3.108(10) 1_554
F(14) H(16) 3.418(13) 1_554
F(14) H(17) 2.885(12) 1_554
F(14) H(28) 3.407(10) 1_554
F(14) H(29) 3.037(9) 1_554
F(14) H(35) 3.181(12) 1_554
F(14) H(36) 3.554(15) 1_554
F(15) H(3) 3.220(11) 1_654
F(15) H(4) 2.994(10) 1_654
F(15) H(5) 3.232(9) 1_654
F(15) H(27) 3.455(12) 2_675
F(16) H(31) 2.804(13) 1_654
F(17) H(6) 3.249(8) 1_654
F(17) H(10) 2.952(7) 1_654
F(17) H(31) 3.061(8) 2_665
F(18) H(6) 2.614(6) 2_665
F(18) H(7) 3.588(8) 2_665
F(18) H(31) 3.530(11) 2_665
F(18) H(37) 2.864(8) 1_554
F(18) H(38) 3.321(10) 1_554
F(19) H(14) 3.505(9) .
F(19) H(22) 2.831(7) 1_655
F(19) H(27) 3.172(6) 2_676
F(19) H(28) 2.875(7) 2_676
F(20) H(14) 3.473(8) .
F(20) H(26) 3.287(5) .
F(20) H(50) 3.335 2_675
F(21) H(22) 3.431(9) 1_655
F(21) H(28) 3.059(10) 2_676
F(21) H(42) 3.423(8) 2_675
F(21) H(46) 3.531(6) 2_675
F(22) H(13) 3.581(10) 2_675
F(22) H(25) 2.934(14) 2_675
F(23) H(25) 3.004(12) 2_675
F(23) H(26) 3.145(11) 2_675
C(1) H(23) 3.453(8) 2_576
C(7) H(43) 3.172(9) 1_456
C(9) H(49) 3.441 .
C(17) H(24) 3.541(8) 2_576
C(18) H(23) 3.412(5) 2_576
C(21) H(23) 3.362(10) 2_576
C(21) H(27) 3.347(9) 2_676
C(22) H(22) 3.485(6) 2_576
C(22) H(23) 2.958(7) 2_576
C(22) H(27) 3.429(8) 2_676
C(23) H(23) 2.984(5) 2_576
C(25) H(44) 3.410(6) 1_455
C(26) H(44) 2.954(8) 1_455
C(27) H(44) 3.335(9) 1_455
C(27) H(48) 3.224(8) 2_665
C(28) H(40) 3.369(7) 2_665
C(33) H(38) 3.457(10) 2_666
C(34) H(38) 3.271(10) 2_666
C(36) H(15) 3.184(4) .
C(36) H(36) 3.211(4) 1_554
C(37) H(15) 3.277(4) .
C(37) H(36) 3.169(5) 1_554
C(38) H(15) 3.296(5) .
C(38) H(36) 3.182(6) 1_554
C(39) H(12) 3.584(5) .
C(39) H(15) 3.214(5) .
C(39) H(36) 3.162(6) 1_554
C(40) H(15) 3.124(5) .
C(40) H(36) 3.095(5) 1_554
C(41) H(15) 3.092(5) .
C(41) H(36) 3.120(4) 1_554
C(45) H(10) 3.535(5) 1_654
C(45) H(21) 3.580(4) 1_655
C(45) H(32) 3.256(5) 2_665
C(46) H(32) 3.026(6) 2_665
C(47) H(32) 3.159(5) 2_665
C(48) H(32) 3.480(5) 2_665
C(48) H(33) 3.123(6) 2_665
C(49) H(33) 3.127(5) 2_665
C(50) H(20) 3.488(8) 1_655
C(51) H(16) 3.532(9) .
C(51) H(33) 3.505(8) 2_665
C(51) H(47) 3.536(8) 1_556
C(52) H(36) 3.479(5) 1_554
C(53) H(36) 3.242(5) 1_554
C(54) H(4) 3.029(6) 1_654
C(54) H(36) 3.423(6) 1_554
C(55) H(4) 3.083(7) 1_654
C(55) H(37) 3.453(7) 1_554
C(56) H(10) 3.478(6) 1_654
C(56) H(11) 3.455(6) 1_654
C(56) H(37) 3.077(6) 1_554
C(57) H(10) 3.328(5) 1_654
C(57) H(11) 3.426(5) 1_654
C(57) H(37) 3.221(5) 1_554
C(58) H(4) 3.332(8) 1_654
C(59) H(10) 3.582(8) 1_654
C(59) H(37) 3.509(9) 1_554
C(62) H(22) 3.054(6) 1_655
C(63) H(22) 3.028(7) 1_655
C(66) H(22) 3.223(9) 1_655
C(66) H(28) 3.546(7) 2_676
H(1) H(23) 3.17(8) 2_576
H(1) H(24) 3.08(7) 2_576
H(2) F(4) 3.03(10) 1_556
H(2) H(23) 3.19(11) 2_576
H(3) F(15) 3.220(11) 1_456
H(3) H(26) 3.309 2_576
H(4) F(13) 3.392(11) 1_456
H(4) F(15) 2.994(10) 1_456
H(4) C(54) 3.029(6) 1_456
H(4) C(55) 3.083(7) 1_456
H(4) C(58) 3.332(8) 1_456
H(4) H(47) 3.190 1_456
H(5) F(15) 3.232(9) 1_456
H(5) H(47) 3.414 1_456
H(6) F(17) 3.249(8) 1_456
H(6) F(18) 2.614(6) 2_665
H(7) F(1) 3.584(14) 1_556
H(7) F(18) 3.588(8) 2_665
H(7) H(41) 3.282 1_556
H(9) F(4) 3.587(16) 1_556
H(9) F(6) 2.780(10) 1_556
H(9) F(7) 2.864(8) 1_456
H(9) H(41) 3.104 1_556
H(9) H(43) 3.106 1_456
H(9) H(51) 3.573 1_456
H(10) F(7) 3.252(7) 1_456
H(10) F(8) 3.150(11) 1_456
H(10) F(17) 2.952(7) 1_456
H(10) C(45) 3.535(5) 1_456
H(10) C(56) 3.478(6) 1_456
H(10) C(57) 3.328(5) 1_456
H(10) C(59) 3.582(8) 1_456
H(10) H(43) 2.749 1_456
H(10) H(48) 3.235 1_456
H(11) C(56) 3.455(6) 1_456
H(11) C(57) 3.426(5) 1_456
H(11) H(43) 3.138 1_456
H(11) H(51) 3.000 1_456
H(12) F(7) 3.425(7) 1_455
H(12) F(9) 3.466(11) 1_455
H(12) C(39) 3.584(5) .
H(12) H(41) 3.485 .
H(13) F(5) 3.327(14) .
H(13) F(6) 3.517(16) .
H(13) F(22) 3.581(10) 2_675
H(14) F(19) 3.505(9) .
H(14) F(20) 3.473(8) .
H(14) H(49) 2.945 .
H(15) C(36) 3.184(4) .
H(15) C(37) 3.277(4) .
H(15) C(38) 3.296(5) .
H(15) C(39) 3.214(5) .
H(15) C(40) 3.124(5) .
H(15) C(41) 3.092(5) .
H(15) H(42) 3.545 .
H(15) H(45) 3.209 .
H(15) H(49) 3.003 .
H(16) F(11) 3.002(11) .
H(16) F(12) 3.015(18) .
H(16) F(14) 3.418(13) 1_556
H(16) C(51) 3.532(9) .
H(16) H(45) 2.862 .
H(17) F(14) 2.885(12) 1_556
H(18) F(2) 3.493(12) .
H(18) F(11) 2.952(9) .
H(19) F(3) 3.219(10) .
H(19) F(9) 3.380(7) 1_455
H(20) F(7) 3.053(6) 1_455
H(20) F(9) 3.086(10) 1_455
H(20) C(50) 3.488(8) 1_455
H(21) C(45) 3.580(4) 1_455
H(22) F(19) 2.831(7) 1_455
H(22) F(21) 3.431(9) 1_455
H(22) C(22) 3.485(6) 2_576
H(22) C(62) 3.054(6) 1_455
H(22) C(63) 3.028(7) 1_455
H(22) C(66) 3.223(9) 1_455
H(22) H(27) 3.598 2_576
H(22) H(28) 3.256 2_576
H(22) H(50) 3.033 1_455
H(23) C(1) 3.453(8) 2_576
H(23) C(18) 3.412(5) 2_576
H(23) C(21) 3.362(10) 2_576
H(23) C(22) 2.958(7) 2_576
H(23) C(23) 2.984(5) 2_576
H(23) H(1) 3.17(8) 2_576
H(23) H(2) 3.19(11) 2_576
H(23) H(24) 3.381 2_576
H(23) H(28) 3.216 2_576
H(23) H(29) 3.257 2_576
H(24) C(17) 3.541(8) 2_576
H(24) H(1) 3.08(7) 2_576
H(24) H(23) 3.381 2_576
H(24) H(24) 2.946 2_576
H(25) F(22) 2.934(14) 2_675
H(25) F(23) 3.004(12) 2_675
H(26) F(13) 2.616(9) 2_675
H(26) F(20) 3.287(5) .
H(26) F(23) 3.145(11) 2_675
H(26) H(3) 3.309 2_576
H(27) F(13) 2.757(8) 2_675
H(27) F(15) 3.455(12) 2_675
H(27) F(19) 3.172(6) 2_676
H(27) C(21) 3.347(9) 2_676
H(27) C(22) 3.429(8) 2_676
H(27) H(22) 3.598 2_576
H(27) H(27) 3.041 2_676
H(27) H(28) 3.189 2_676
H(28) F(13) 3.108(10) 1_556
H(28) F(14) 3.407(10) 1_556
H(28) F(19) 2.875(7) 2_676
H(28) F(21) 3.059(10) 2_676
H(28) C(66) 3.546(7) 2_676
H(28) H(22) 3.256 2_576
H(28) H(23) 3.216 2_576
H(28) H(27) 3.189 2_676
H(29) F(14) 3.037(9) 1_556
H(29) H(23) 3.257 2_576
H(31) F(10) 2.925(8) 1_455
H(31) F(16) 2.804(13) 1_456
H(31) F(17) 3.061(8) 2_665
H(31) F(18) 3.530(11) 2_665
H(31) H(44) 2.934 1_455
H(32) F(8) 3.174(8) 2_665
H(32) C(45) 3.256(5) 2_665
H(32) C(46) 3.026(6) 2_665
H(32) C(47) 3.159(5) 2_665
H(32) C(48) 3.480(5) 2_665
H(32) H(44) 3.524 1_455
H(32) H(44) 3.536 2_665
H(32) H(48) 2.938 2_665
H(33) F(2) 3.332(9) 2_665
H(33) F(11) 3.200(12) 2_665
H(33) C(48) 3.123(5) 2_665
H(33) C(49) 3.127(5) 2_665
H(33) C(51) 3.505(8) 2_665
H(33) H(40) 2.762 2_665
H(33) H(45) 3.319 2_665
H(34) F(1) 3.567(14) 2_665
H(34) F(2) 3.418(13) .
H(34) F(2) 2.953(8) 2_665
H(34) F(3) 3.348(12) .
H(35) F(4) 3.262(10) 1_556
H(35) F(14) 3.181(12) 1_556
H(36) F(4) 3.597(12) 1_556
H(36) F(14) 3.554(15) 1_556
H(36) C(36) 3.211(4) 1_556
H(36) C(37) 3.169(5) 1_556
H(36) C(38) 3.182(6) 1_556
H(36) C(39) 3.162(6) 1_556
H(36) C(40) 3.095(5) 1_556
H(36) C(41) 3.120(4) 1_556
H(36) C(52) 3.479(5) 1_556
H(36) C(53) 3.242(5) 1_556
H(36) C(54) 3.423(6) 1_556
H(36) H(46) 3.485 1_556
H(37) F(1) 3.550(14) 1_556
H(37) F(18) 2.864(8) 1_556
H(37) C(55) 3.453(7) 1_556
H(37) C(56) 3.077(6) 1_556
H(37) C(57) 3.221(5) 1_556
H(37) C(59) 3.509(9) 1_556
H(37) H(38) 3.544 2_666
H(37) H(40) 3.598 1_556
H(37) H(48) 3.471 1_556
H(38) F(1) 2.986(8) 2_665
H(38) F(18) 3.321(10) 1_556
H(38) C(33) 3.457(10) 2_666
H(38) C(34) 3.271(10) 2_666
H(38) H(37) 3.544 2_666
H(38) H(38) 3.260 2_666
H(39) F(1) 2.728(9) 2_665
H(39) F(2) 3.583(11) 2_665
H(40) C(28) 3.369(7) 2_665
H(40) H(33) 2.762 2_665
H(40) H(37) 3.598 1_554
H(41) F(7) 2.836(6) 1_455
H(41) F(8) 3.589(9) 1_455
H(41) H(7) 3.282 1_554
H(41) H(9) 3.104 1_554
H(41) H(12) 3.485 .
H(42) F(21) 3.423(8) 2_675
H(42) H(15) 3.545 .
H(43) C(7) 3.172(9) 1_654
H(43) H(9) 3.106 1_654
H(43) H(10) 2.749 1_654
H(43) H(11) 3.138 1_654
H(44) C(25) 3.410(6) 1_655
H(44) C(26) 2.954(8) 1_655
H(44) C(27) 3.335(9) 1_655
H(44) H(31) 2.934 1_655
H(44) H(32) 3.524 1_655
H(44) H(32) 3.536 2_665
H(45) H(15) 3.209 .
H(45) H(16) 2.862 .
H(45) H(33) 3.319 2_665
H(46) F(21) 3.531(6) 2_675
H(46) H(36) 3.485 1_554
H(47) F(10) 3.440(11) 1_554
H(47) F(12) 2.535(8) 1_554
H(47) C(51) 3.536(8) 1_554
H(47) H(4) 3.190 1_654
H(47) H(5) 3.414 1_654
H(48) C(27) 3.224(8) 2_665
H(48) H(10) 3.235 1_654
H(48) H(32) 2.938 2_665
H(48) H(37) 3.471 1_554
H(49) C(9) 3.441 .
H(49) H(14) 2.945 .
H(49) H(15) 3.003 .
H(50) F(5) 2.709 2_675
H(50) F(20) 3.335 2_675
H(50) H(22) 3.033 1_655
H(51) H(9) 3.573 1_654
H(51) H(11) 3.000 1_654
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
P(1) Pd(1) P(2) C(8) 13.4(2)
P(1) Pd(1) P(2) C(12) 129.6(2)
P(1) Pd(1) P(2) C(18) -113.4(2)
P(2) Pd(1) P(1) C(11) 7.4(2)
P(2) Pd(1) P(1) C(24) -115.0(2)
P(2) Pd(1) P(1) C(30) 122.4(2)
P(1) Pd(1) C(1) C(2) -80.3(12)
C(1) Pd(1) P(1) C(11) -132.4(11)
C(1) Pd(1) P(1) C(24) 105.2(11)
C(1) Pd(1) P(1) C(30) -17.4(11)
P(1) Pd(1) C(2) C(1) 157.4(4)
P(1) Pd(1) C(2) C(3) 28.0(5)
P(1) Pd(1) C(2) C(5) -85.0(7)
C(2) Pd(1) P(1) C(11) 164.9(3)
C(2) Pd(1) P(1) C(24) 42.5(3)
C(2) Pd(1) P(1) C(30) -80.1(3)
P(1) Pd(1) C(3) C(2) -161.4(3)
P(1) Pd(1) C(3) C(4) 24.5(11)
C(3) Pd(1) P(1) C(11) -177.5(3)
C(3) Pd(1) P(1) C(24) 60.1(2)
C(3) Pd(1) P(1) C(30) -62.5(3)
P(2) Pd(1) C(1) C(2) 138.9(4)
C(1) Pd(1) P(2) C(8) -176.2(3)
C(1) Pd(1) P(2) C(12) -60.0(3)
C(1) Pd(1) P(2) C(18) 57.0(3)
P(2) Pd(1) C(2) C(1) -47.5(5)
P(2) Pd(1) C(2) C(3) -176.9(3)
P(2) Pd(1) C(2) C(5) 70.0(7)
C(2) Pd(1) P(2) C(8) -150.0(3)
C(2) Pd(1) P(2) C(12) -33.8(3)
C(2) Pd(1) P(2) C(18) 83.2(2)
P(2) Pd(1) C(3) C(2) 6.7(7)
P(2) Pd(1) C(3) C(4) -167.4(8)
C(3) Pd(1) P(2) C(8) -154.8(5)
C(3) Pd(1) P(2) C(12) -38.6(5)
C(3) Pd(1) P(2) C(18) 78.5(5)
C(1) Pd(1) C(2) C(3) -129.4(6)
C(1) Pd(1) C(2) C(5) 117.5(9)
C(1) Pd(1) C(3) C(2) 30.0(4)
C(1) Pd(1) C(3) C(4) -144.1(11)
C(3) Pd(1) C(1) C(2) -31.8(4)
C(2) Pd(1) C(3) C(4) -174.1(13)
C(3) Pd(1) C(2) C(1) 129.4(6)
C(3) Pd(1) C(2) C(5) -113.0(8)
Pd(1) P(1) C(11) C(10) 44.5(5)
Pd(1) P(1) C(24) C(25) -21.3(5)
Pd(1) P(1) C(24) C(29) 158.3(4)
Pd(1) P(1) C(30) C(31) -8.8(6)
Pd(1) P(1) C(30) C(35) 171.4(6)
C(11) P(1) C(24) C(25) -149.8(5)
C(11) P(1) C(24) C(29) 29.8(5)
C(24) P(1) C(11) C(10) 173.2(4)
C(11) P(1) C(30) C(31) 114.6(5)
C(11) P(1) C(30) C(35) -65.2(7)
C(30) P(1) C(11) C(10) -74.7(4)
C(24) P(1) C(30) C(31) -136.3(5)
C(24) P(1) C(30) C(35) 43.9(7)
C(30) P(1) C(24) C(25) 102.3(5)
C(30) P(1) C(24) C(29) -78.1(5)
Pd(1) P(2) C(8) C(9) -73.6(5)
Pd(1) P(2) C(12) C(13) -71.2(7)
Pd(1) P(2) C(12) C(17) 103.4(7)
Pd(1) P(2) C(18) C(19) -165.3(4)
Pd(1) P(2) C(18) C(23) 18.2(5)
C(8) P(2) C(12) C(13) 57.9(8)
C(8) P(2) C(12) C(17) -127.5(7)
C(12) P(2) C(8) C(9) 169.5(5)
C(8) P(2) C(18) C(19) 58.6(6)
C(8) P(2) C(18) C(23) -117.8(5)
C(18) P(2) C(8) C(9) 58.2(5)
C(12) P(2) C(18) C(19) -49.8(6)
C(12) P(2) C(18) C(23) 133.8(5)
C(18) P(2) C(12) C(13) 166.4(7)
C(18) P(2) C(12) C(17) -19.1(8)
Pd(1) C(1) C(2) C(3) 53.0(5)
Pd(1) C(1) C(2) C(5) -116.0(8)
Pd(1) C(2) C(3) C(4) 175.8(9)
C(1) C(2) C(3) Pd(1) -55.1(6)
C(1) C(2) C(3) C(4) 120.7(10)
C(5) C(2) C(3) Pd(1) 114.2(7)
C(5) C(2) C(3) C(4) -70.0(12)
Pd(1) C(3) C(4) C(6) -16.6(15)
Pd(1) C(3) C(4) C(7) 162.8(8)
C(2) C(3) C(4) C(6) 171.6(8)
C(2) C(3) C(4) C(7) -9.0(13)
P(2) C(8) C(9) C(10) 51.2(6)
C(8) C(9) C(10) C(11) 52.6(6)
C(9) C(10) C(11) P(1) -115.2(4)
P(2) C(12) C(13) C(14) 174.4(11)
P(2) C(12) C(17) C(16) -171.9(9)
C(13) C(12) C(17) C(16) 2.8(15)
C(17) C(12) C(13) C(14) -0.6(14)
C(12) C(13) C(14) C(15) 0.6(16)
C(13) C(14) C(15) C(16) -3(2)
C(14) C(15) C(16) C(17) 5(2)
C(15) C(16) C(17) C(12) -5(2)
P(2) C(18) C(19) C(20) -174.8(6)
P(2) C(18) C(23) C(22) 175.8(4)
C(19) C(18) C(23) C(22) -0.6(9)
C(23) C(18) C(19) C(20) 1.6(10)
C(18) C(19) C(20) C(21) -2.0(12)
C(19) C(20) C(21) C(22) 1.4(12)
C(20) C(21) C(22) C(23) -0.4(10)
C(21) C(22) C(23) C(18) 0.0(9)
P(1) C(24) C(25) C(26) -179.5(5)
P(1) C(24) C(29) C(28) -179.5(5)
C(25) C(24) C(29) C(28) 0.1(7)
C(29) C(24) C(25) C(26) 1.0(9)
C(24) C(25) C(26) C(27) -2.5(11)
C(25) C(26) C(27) C(28) 2.9(13)
C(26) C(27) C(28) C(29) -1.9(14)
C(27) C(28) C(29) C(24) 0.4(11)
P(1) C(30) C(31) C(32) 178.6(6)
P(1) C(30) C(35) C(34) 179.5(7)
C(31) C(30) C(35) C(34) -0.3(9)
C(35) C(30) C(31) C(32) -1.6(11)
C(30) C(31) C(32) C(33) 1.6(13)
C(31) C(32) C(33) C(34) 0.3(11)
C(32) C(33) C(34) C(35) -2.2(15)
C(33) C(34) C(35) C(30) 2.2(15)
C(37) C(36) C(41) C(40) 1.9(7)
C(41) C(36) C(37) C(38) -3.3(7)
C(37) C(36) B(1) C(44) -40.0(5)
C(37) C(36) B(1) C(52) 82.6(5)
C(37) C(36) B(1) C(60) -158.3(4)
B(1) C(36) C(37) C(38) -173.4(4)
C(41) C(36) B(1) C(44) 150.6(4)
C(41) C(36) B(1) C(52) -86.8(4)
C(41) C(36) B(1) C(60) 32.3(6)
B(1) C(36) C(41) C(40) 172.1(4)
C(36) C(37) C(38) C(39) 1.8(8)
C(36) C(37) C(38) C(42) -179.7(5)
C(37) C(38) C(39) C(40) 1.2(8)
C(37) C(38) C(42) F(1) -84.8(12)
C(37) C(38) C(42) F(2) 32.6(10)
C(37) C(38) C(42) F(3) 144.3(7)
C(39) C(38) C(42) F(1) 93.8(11)
C(39) C(38) C(42) F(2) -148.9(8)
C(39) C(38) C(42) F(3) -37.1(10)
C(42) C(38) C(39) C(40) -177.3(5)
C(38) C(39) C(40) C(41) -2.5(8)
C(38) C(39) C(40) C(43) 177.8(6)
C(39) C(40) C(41) C(36) 0.9(8)
C(39) C(40) C(43) F(4) -96.8(11)
C(39) C(40) C(43) F(5) 143.6(9)
C(39) C(40) C(43) F(6) 16.3(13)
C(41) C(40) C(43) F(4) 83.5(11)
C(41) C(40) C(43) F(5) -36.1(12)
C(41) C(40) C(43) F(6) -163.4(10)
C(43) C(40) C(41) C(36) -179.4(5)
C(45) C(44) C(49) C(48) -3.3(7)
C(49) C(44) C(45) C(46) 0.9(7)
C(45) C(44) B(1) C(36) 163.3(4)
C(45) C(44) B(1) C(52) 46.4(6)
C(45) C(44) B(1) C(60) -73.8(5)
B(1) C(44) C(45) C(46) 176.9(4)
C(49) C(44) B(1) C(36) -21.0(6)
C(49) C(44) B(1) C(52) -137.9(4)
C(49) C(44) B(1) C(60) 101.8(5)
B(1) C(44) C(49) C(48) -179.2(4)
C(44) C(45) C(46) C(47) 0.7(8)
C(44) C(45) C(46) C(50) 179.9(3)
C(45) C(46) C(47) C(48) 0.1(7)
C(45) C(46) C(50) F(7) 39.9(9)
C(45) C(46) C(50) F(8) -77.8(11)
C(45) C(46) C(50) F(9) 153.2(8)
C(47) C(46) C(50) F(7) -140.9(7)
C(47) C(46) C(50) F(8) 101.5(9)
C(47) C(46) C(50) F(9) -27.6(11)
C(50) C(46) C(47) C(48) -179.2(6)
C(46) C(47) C(48) C(49) -2.5(8)
C(46) C(47) C(48) C(51) 180.0(6)
C(47) C(48) C(49) C(44) 4.2(8)
C(47) C(48) C(51) F(10) -22.4(13)
C(47) C(48) C(51) F(11) -149.0(9)
C(47) C(48) C(51) F(12) 99.0(13)
C(49) C(48) C(51) F(10) 160.0(9)
C(49) C(48) C(51) F(11) 33.4(12)
C(49) C(48) C(51) F(12) -78.5(13)
C(51) C(48) C(49) C(44) -178.2(6)
C(53) C(52) C(57) C(56) -0.6(8)
C(57) C(52) C(53) C(54) 1.3(8)
C(53) C(52) B(1) C(36) 74.4(5)
C(53) C(52) B(1) C(44) -162.4(4)
C(53) C(52) B(1) C(60) -45.9(6)
B(1) C(52) C(53) C(54) -173.9(5)
C(57) C(52) B(1) C(36) -100.2(5)
C(57) C(52) B(1) C(44) 23.0(7)
C(57) C(52) B(1) C(60) 139.5(5)
B(1) C(52) C(57) C(56) 174.1(5)
C(52) C(53) C(54) C(55) -0.4(8)
C(52) C(53) C(54) C(58) 175.7(6)
C(53) C(54) C(55) C(56) -1.2(9)
C(53) C(54) C(58) F(13) 40.5(11)
C(53) C(54) C(58) F(14) -89.8(9)
C(53) C(54) C(58) F(15) 150.7(7)
C(55) C(54) C(58) F(13) -143.4(8)
C(55) C(54) C(58) F(14) 86.3(10)
C(55) C(54) C(58) F(15) -33.2(11)
C(58) C(54) C(55) C(56) -177.2(6)
C(54) C(55) C(56) C(57) 1.8(10)
C(54) C(55) C(56) C(59) -177.3(6)
C(55) C(56) C(57) C(52) -0.9(9)
C(55) C(56) C(59) F(16) 2.4(15)
C(55) C(56) C(59) F(17) 144.4(8)
C(55) C(56) C(59) F(18) -113.5(8)
C(57) C(56) C(59) F(16) -176.7(11)
C(57) C(56) C(59) F(17) -34.7(11)
C(57) C(56) C(59) F(18) 67.4(9)
C(59) C(56) C(57) C(52) 178.2(6)
C(61) C(60) C(65) C(64) -0.6(8)
C(65) C(60) C(61) C(62) 2.3(8)
C(61) C(60) B(1) C(36) 34.3(6)
C(61) C(60) B(1) C(44) -89.4(5)
C(61) C(60) B(1) C(52) 148.8(4)
B(1) C(60) C(61) C(62) 178.0(5)
C(65) C(60) B(1) C(36) -150.1(5)
C(65) C(60) B(1) C(44) 86.2(5)
C(65) C(60) B(1) C(52) -35.6(6)
B(1) C(60) C(65) C(64) -176.4(5)
C(60) C(61) C(62) C(63) -2.0(9)
C(60) C(61) C(62) C(66) 178.3(5)
C(61) C(62) C(63) C(64) -0.1(8)
C(61) C(62) C(66) F(19) 68.0(9)
C(61) C(62) C(66) F(20) -49.9(9)
C(61) C(62) C(66) F(21) -169.8(7)
C(63) C(62) C(66) F(19) -111.7(9)
C(63) C(62) C(66) F(20) 130.4(8)
C(63) C(62) C(66) F(21) 10.5(11)
C(66) C(62) C(63) C(64) 179.6(7)
C(62) C(63) C(64) C(65) 1.9(11)
C(62) C(63) C(64) C(67) -177.8(7)
C(63) C(64) C(65) C(60) -1.5(10)
C(63) C(64) C(67) F(22) -29.5(14)
C(63) C(64) C(67) F(23) -142.4(9)
C(63) C(64) C(67) F(24) 101.9(12)
C(65) C(64) C(67) F(22) 150.8(10)
C(65) C(64) C(67) F(23) 37.9(12)
C(65) C(64) C(67) F(24) -77.8(13)
C(67) C(64) C(65) C(60) 178.1(7)
