#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/94/4109486.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_4109486
loop_
_publ_author_name
'Yuki Nishioka'
'Takumi Yamaguchi'
'Michito Yoshizawa'
'Makoto Fujita'
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Unusual [2+4] and [2+2] Cycloadditions of Arenes in the Confined Cavity
 of Self-Assembled Cages
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7000
_journal_page_last               7001
_journal_paper_doi               10.1021/ja071591x
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C134 H167 N43 O111.5 Pd6'
_chemical_formula_weight         4802.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.2759(19)
_cell_length_b                   26.2759(19)
_cell_length_c                   31.734(5)
_cell_measurement_reflns_used    13917
_cell_measurement_temperature    80(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      1.69
_cell_volume                     21910(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            127788
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.9982
_exptl_absorpt_correction_T_min  0.9982
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      0
_exptl_crystal_description       block
_exptl_crystal_F_000             9760
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         13917
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1177P)²+188.1454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2419
_reflns_number_gt                9332
_reflns_number_total             13917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071591xsi20070315_024606.cif
_cod_data_source_block           i41a
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C134 H167 N43 O111.50 Pd6'
_cod_database_code               4109486
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.284202(14) -0.040831(14) -0.125685(11) 0.03141(13) Uani 1 1 d . . .
Pd2 Pd 0.0000 -0.2500 0.166216(16) 0.03392(15) Uani 1 2 d S . .
C1 C 0.2312(2) -0.1000(2) -0.06020(18) 0.0457(13) Uani 1 1 d . . .
H1A H 0.2256 -0.0673 -0.0484 0.055 Uiso 1 1 calc R . .
C2 C 0.2093(3) -0.1420(2) -0.04096(18) 0.0497(14) Uani 1 1 d . . .
H2A H 0.1894 -0.1381 -0.0162 0.060 Uiso 1 1 calc R . .
C3 C 0.2171(2) -0.1901(2) -0.05858(19) 0.0453(13) Uani 1 1 d . . .
C4 C 0.2473(2) -0.1937(2) -0.09454(19) 0.0495(14) Uani 1 1 d . . .
H4A H 0.2534 -0.2259 -0.1072 0.059 Uiso 1 1 calc R . .
C5 C 0.2680(2) -0.1506(2) -0.11158(19) 0.0472(13) Uani 1 1 d . . .
H5A H 0.2887 -0.1536 -0.1360 0.057 Uiso 1 1 calc R . .
C6 C 0.0609(2) -0.3037(2) 0.10217(19) 0.0467(13) Uani 1 1 d . . .
H6A H 0.0458 -0.3329 0.1147 0.056 Uiso 1 1 calc R . .
C7 C 0.0914(3) -0.3098(2) 0.06704(19) 0.0523(15) Uani 1 1 d . . .
H7A H 0.0971 -0.3427 0.0555 0.063 Uiso 1 1 calc R . .
C8 C 0.1137(2) -0.26719(19) 0.04886(17) 0.0417(12) Uani 1 1 d . . .
C9 C 0.1035(2) -0.2200(2) 0.06627(17) 0.0420(12) Uani 1 1 d . . .
H9A H 0.1177 -0.1901 0.0542 0.050 Uiso 1 1 calc R . .
C10 C 0.0727(2) -0.21687(19) 0.10114(16) 0.0394(11) Uani 1 1 d . . .
H10A H 0.0660 -0.1844 0.1130 0.047 Uiso 1 1 calc R . .
C11 C 0.2265(2) -0.4242(2) -0.11190(19) 0.0467(13) Uani 1 1 d . . .
H11A H 0.2459 -0.4275 -0.1370 0.056 Uiso 1 1 calc R . .
C12 C 0.2197(3) -0.3769(2) -0.0946(2) 0.0541(16) Uani 1 1 d . . .
H12A H 0.2346 -0.3479 -0.1075 0.065 Uiso 1 1 calc R . .
C13 C 0.1910(2) -0.3712(2) -0.05796(18) 0.0465(13) Uani 1 1 d . . .
C14 C 0.1711(3) -0.4145(2) -0.03974(19) 0.0546(16) Uani 1 1 d . . .
H14A H 0.1520 -0.4123 -0.0144 0.066 Uiso 1 1 calc R . .
C15 C 0.1792(3) -0.4610(2) -0.05851(18) 0.0509(15) Uani 1 1 d . . .
H15A H 0.1651 -0.4906 -0.0458 0.061 Uiso 1 1 calc R . .
C16 C 0.1938(2) -0.2362(2) -0.03962(18) 0.0465(13) Uani 1 1 d . . .
C17 C 0.1462(2) -0.2720(2) 0.01076(18) 0.0460(13) Uani 1 1 d . . .
C18 C 0.1820(2) -0.3207(2) -0.03937(19) 0.0471(13) Uani 1 1 d . . .
N1 N 0.26015(17) -0.10415(16) -0.09499(14) 0.0394(9) Uani 1 1 d . . .
N2 N 0.05184(17) -0.25796(16) 0.11900(13) 0.0369(9) Uani 1 1 d . . .
N3 N 0.21599(16) -0.04374(17) -0.15590(14) 0.0390(9) Uani 1 1 d . . .
N4 N 0.1658(2) -0.22936(17) -0.00500(15) 0.0459(11) Uani 1 1 d . . .
N5 N 0.1533(2) -0.31857(17) -0.00487(15) 0.0481(12) Uani 1 1 d . . .
N6 N 0.2030(2) -0.28063(17) -0.05830(16) 0.0497(12) Uani 1 1 d . . .
C1T C 0.3770(4) 0.0100(3) -0.1065(4) 0.109(4) Uani 1 1 d . . .
H1TA H 0.3680 0.0352 -0.0845 0.131 Uiso 1 1 calc R . .
H1TB H 0.4144 0.0058 -0.1061 0.131 Uiso 1 1 calc R . .
C2T C 0.3629(4) 0.0287(5) -0.1445(3) 0.112(4) Uani 1 1 d . . .
H2TA H 0.3841 0.0119 -0.1663 0.135 Uiso 1 1 calc R . .
H2TB H 0.3714 0.0654 -0.1450 0.135 Uiso 1 1 calc R . .
C3T C 0.3472(4) -0.0422(6) -0.0490(3) 0.118(5) Uani 1 1 d . . .
H3TA H 0.3808 -0.0413 -0.0356 0.178 Uiso 1 1 calc R . .
H3TB H 0.3300 -0.0742 -0.0418 0.178 Uiso 1 1 calc R . .
H3TC H 0.3268 -0.0135 -0.0391 0.178 Uiso 1 1 calc R . .
C4T C 0.3853(2) -0.0811(3) -0.1090(3) 0.0633(18) Uani 1 1 d . . .
H4TA H 0.4180 -0.0792 -0.0942 0.095 Uiso 1 1 calc R . .
H4TB H 0.3910 -0.0792 -0.1394 0.095 Uiso 1 1 calc R . .
H4TC H 0.3684 -0.1133 -0.1021 0.095 Uiso 1 1 calc R . .
C5T C 0.2791(5) 0.0674(3) -0.1428(4) 0.128(5) Uani 1 1 d . . .
H5TA H 0.2908 0.0979 -0.1577 0.192 Uiso 1 1 calc R . .
H5TB H 0.2840 0.0720 -0.1124 0.192 Uiso 1 1 calc R . .
H5TC H 0.2429 0.0618 -0.1487 0.192 Uiso 1 1 calc R . .
C6T C 0.3083(3) 0.0179(3) -0.2026(2) 0.069(2) Uani 1 1 d . . .
H6TA H 0.3202 0.0496 -0.2154 0.104 Uiso 1 1 calc R . .
H6TB H 0.2736 0.0106 -0.2122 0.104 Uiso 1 1 calc R . .
H6TC H 0.3309 -0.0101 -0.2108 0.104 Uiso 1 1 calc R . .
C7T C -0.0275(3) -0.2591(3) 0.25299(19) 0.070(2) Uani 1 1 d . . .
H7TA H -0.0285 -0.2967 0.2544 0.084 Uiso 1 1 calc R . .
H7TB H -0.0456 -0.2454 0.2779 0.084 Uiso 1 1 calc R . .
C8T C -0.0991(2) -0.2725(3) 0.2072(2) 0.0551(15) Uani 1 1 d . . .
H8TA H -0.1226 -0.2674 0.2308 0.083 Uiso 1 1 calc R . .
H8TB H -0.0898 -0.3086 0.2054 0.083 Uiso 1 1 calc R . .
H8TC H -0.1156 -0.2621 0.1809 0.083 Uiso 1 1 calc R . .
C9T C -0.0676(3) -0.1863(3) 0.2166(2) 0.071(2) Uani 1 1 d . . .
H9TA H -0.0922 -0.1819 0.2394 0.107 Uiso 1 1 calc R . .
H9TB H -0.0831 -0.1758 0.1898 0.107 Uiso 1 1 calc R . .
H9TC H -0.0375 -0.1653 0.2221 0.107 Uiso 1 1 calc R . .
N1T N 0.35330(19) -0.0389(2) -0.09579(16) 0.0493(12) Uani 1 1 d . . .
N2T N 0.30862(19) 0.02309(19) -0.15713(16) 0.0471(11) Uani 1 1 d . . .
N3T N -0.0522(2) -0.2412(2) 0.21390(15) 0.0503(12) Uani 1 1 d . . .
C2P C -0.0212(11) -0.2793(12) -0.2097(10) 0.27(3) Uiso 0.25 1 d PDU . .
C3P C -0.0517(16) -0.2512(14) -0.2362(11) 0.19(2) Uiso 0.25 1 d PDU . .
H3PA H -0.0372 -0.2341 -0.2597 0.225 Uiso 0.25 1 calc PR . .
C4P C -0.1038(15) -0.2478(15) -0.2287(13) 0.24(3) Uiso 0.25 1 d PDU . .
H4PA H -0.1243 -0.2260 -0.2455 0.287 Uiso 0.25 1 calc PR . .
C5P C -0.1259(12) -0.277(2) -0.1964(15) 0.22(3) Uiso 0.25 1 d PDU . .
H5PA H -0.1618 -0.2798 -0.1943 0.269 Uiso 0.25 1 calc PR . .
C6P C -0.0940(12) -0.3008(17) -0.1671(13) 0.19(2) Uiso 0.25 1 d PDU . .
C7P C -0.1152(12) -0.3244(17) -0.1320(13) 0.14(2) Uiso 0.25 1 d PDU . .
H7PA H -0.1501 -0.3196 -0.1254 0.164 Uiso 0.25 1 calc PR . .
C8P C -0.0843(12) -0.3554(15) -0.1063(11) 0.117(14) Uiso 0.25 1 d PDU . .
H8PA H -0.0992 -0.3754 -0.0846 0.140 Uiso 0.25 1 calc PR . .
C9P C -0.0328(12) -0.3566(17) -0.1126(12) 0.161(18) Uiso 0.25 1 d PDU . .
C10P C -0.0029(15) -0.3900(18) -0.0892(14) 0.23(3) Uiso 0.25 1 d PDU . .
H10B H -0.0182 -0.4135 -0.0704 0.277 Uiso 0.25 1 calc PR . .
C11P C 0.0499(15) -0.3884(16) -0.0939(12) 0.143(18) Uiso 0.25 1 d PDU . .
H11B H 0.0710 -0.4057 -0.0743 0.171 Uiso 0.25 1 calc PR . .
C12P C 0.0715(12) -0.3617(18) -0.1270(13) 0.15(2) Uiso 0.25 1 d PDU . .
H12B H 0.1075 -0.3603 -0.1300 0.174 Uiso 0.25 1 calc PR . .
C13P C 0.0404(11) -0.3367(16) -0.1561(13) 0.22(2) Uiso 0.25 1 d PDU . .
C15P C -0.0428(12) -0.3068(19) -0.1760(12) 0.22(2) Uiso 0.25 1 d PDU . .
C16P C -0.0117(11) -0.3347(16) -0.1499(11) 0.145(17) Uiso 0.25 1 d PDU . .
C1P C 0.0338(12) -0.2792(13) -0.2208(10) 0.25(3) Uiso 0.25 1 d PDU . .
H1PA H 0.0382 -0.2861 -0.2516 0.296 Uiso 0.25 1 calc PR . .
C14P C 0.0685(12) -0.3147(11) -0.1950(11) 0.21(3) Uiso 0.25 1 d PDU . .
H14B H 0.0851 -0.3416 -0.2126 0.256 Uiso 0.25 1 calc PR . .
C17P C 0.1042(10) -0.2696(11) -0.1854(9) 0.126(15) Uiso 0.25 1 d PDU . .
H17A H 0.1392 -0.2715 -0.1977 0.151 Uiso 0.25 1 calc PR . .
C18P C 0.0666(12) -0.2338(11) -0.2076(9) 0.16(2) Uiso 0.25 1 d PDU . .
H18A H 0.0813 -0.2138 -0.2314 0.195 Uiso 0.25 1 calc PR . .
C19P C 0.1006(11) -0.2527(11) -0.1396(9) 0.19(2) Uiso 0.25 1 d PDU . .
C20P C 0.0469(13) -0.2023(11) -0.1713(11) 0.22(2) Uiso 0.25 1 d PDU . .
O1P O 0.0143(14) -0.1703(12) -0.1731(13) 0.211(15) Uiso 0.25 1 d PDU . .
O2P O 0.1272(13) -0.2736(14) -0.1122(10) 0.211(15) Uiso 0.25 1 d PDU . .
N1P N 0.0664(12) -0.2151(11) -0.1331(9) 0.22(2) Uiso 0.25 1 d PDU . .
C21P C 0.0594(16) -0.1909(16) -0.0914(10) 0.25(3) Uiso 0.13 1 d PGDU A 1
H21A H 0.0852 -0.2128 -0.0771 0.301 Uiso 0.13 1 calc PR A 1
C22P C 0.0841(17) -0.142(2) -0.0785(16) 0.22(3) Uiso 0.13 1 d PGDU A 1
H22A H 0.1096 -0.1316 -0.0999 0.270 Uiso 0.13 1 calc PR A 1
H22B H 0.1018 -0.1463 -0.0512 0.270 Uiso 0.13 1 calc PR A 1
C23P C 0.044(3) -0.1000(15) -0.074(2) 0.15(3) Uiso 0.13 1 d PGU A 1
H23A H 0.0601 -0.0684 -0.0643 0.184 Uiso 0.13 1 calc PR A 1
H23B H 0.0289 -0.0930 -0.1025 0.184 Uiso 0.13 1 calc PR A 1
C24P C 0.002(2) -0.1138(19) -0.045(2) 0.12(2) Uiso 0.13 1 d PGU A 1
H24A H -0.0240 -0.0866 -0.0450 0.148 Uiso 0.13 1 calc PR A 1
H24B H 0.0158 -0.1167 -0.0160 0.148 Uiso 0.13 1 calc PR A 1
C25P C -0.0226(17) -0.164(2) -0.058(2) 0.10(2) Uiso 0.13 1 d PGU A 1
H25A H -0.0478 -0.1745 -0.0362 0.116 Uiso 0.13 1 calc PR A 1
H25B H -0.0410 -0.1599 -0.0848 0.116 Uiso 0.13 1 calc PR A 1
C26P C 0.016(2) -0.2069(15) -0.0629(15) 0.21(3) Uiso 0.13 1 d PGDU A 1
H26A H 0.0303 -0.2160 -0.0349 0.252 Uiso 0.13 1 calc PR A 1
H26B H -0.0004 -0.2374 -0.0747 0.252 Uiso 0.13 1 calc PR A 1
C21Y C 0.0552(19) -0.1932(18) -0.0923(11) 0.25(3) Uiso 0.13 1 d PGDU A 2
H21B H 0.0279 -0.1676 -0.0982 0.301 Uiso 0.13 1 calc PR A 2
C21X C 0.031(2) -0.229(2) -0.0612(13) 0.21(3) Uiso 0.13 1 d PGDU A 2
H21C H 0.0561 -0.2563 -0.0540 0.257 Uiso 0.13 1 calc PR A 2
H21D H 0.0013 -0.2457 -0.0743 0.257 Uiso 0.13 1 calc PR A 2
C22X C 0.015(3) -0.202(3) -0.0212(14) 0.23(3) Uiso 0.13 1 d PGU A 2
H22C H 0.0036 -0.2272 -0.0001 0.274 Uiso 0.13 1 calc PR A 2
H22D H -0.0143 -0.1794 -0.0277 0.274 Uiso 0.13 1 calc PR A 2
C23X C 0.058(4) -0.170(3) -0.0023(12) 0.27(4) Uiso 0.13 1 d PGU A 2
H23C H 0.0451 -0.1497 0.0217 0.325 Uiso 0.13 1 calc PR A 2
H23D H 0.0853 -0.1925 0.0083 0.325 Uiso 0.13 1 calc PR A 2
C24X C 0.080(3) -0.135(3) -0.0343(18) 0.26(3) Uiso 0.13 1 d PGU A 2
H24C H 0.1089 -0.1163 -0.0217 0.308 Uiso 0.13 1 calc PR A 2
H24D H 0.0537 -0.1094 -0.0422 0.308 Uiso 0.13 1 calc PR A 2
C26Y C 0.098(2) -0.1624(17) -0.0741(16) 0.25(3) Uiso 0.13 1 d PGDU A 2
H26C H 0.1099 -0.1371 -0.0951 0.304 Uiso 0.13 1 calc PR A 2
H26D H 0.1269 -0.1850 -0.0671 0.304 Uiso 0.13 1 calc PR A 2
O1Y O 0.0452(17) -0.0191(17) -0.0705(15) 0.163(15) Uiso 0.25 1 d P B 3
O3Y O -0.0394(13) -0.0309(13) -0.0424(11) 0.118(10) Uiso 0.25 1 d P C 3
N1N N 0.6449(9) 0.2188(10) 0.0624(7) 0.168(10) Uiso 0.50 1 d PDU D 1
O1N O 0.6442(15) 0.1810(12) 0.0408(11) 0.148(15) Uiso 0.25 1 d PDU D 1
O2N O 0.6258(4) 0.2268(4) 0.0945(3) 0.052(3) Uiso 0.50 1 d PDU D 1
O3N O 0.6733(11) 0.2567(11) 0.0476(9) 0.219(12) Uiso 0.50 1 d PDU D 1
N2N N 0.6440(6) 0.1702(7) -0.0099(6) 0.103(5) Uiso 0.50 1 d PDU E 2
O4N O 0.6254(6) 0.1636(6) -0.0446(5) 0.096(4) Uiso 0.50 1 d PDU E 2
O5N O 0.6510(8) 0.1364(8) 0.0139(7) 0.160(8) Uiso 0.50 1 d PDU E 2
O6N O 0.6579(9) 0.2149(9) 0.0049(7) 0.162(8) Uiso 0.50 1 d PDU E 2
O1X O 0.830(2) 0.334(3) -0.1528(19) 0.20(2) Uiso 0.25 1 d P F 3
O2X O 0.7412(16) 0.2408(15) -0.1092(13) 0.127(12) Uiso 0.25 1 d P G 3
O4X O 0.6944(12) 0.2463(12) 0.0099(10) 0.211(11) Uiso 0.50 1 d P H 3
O5X O 0.7104(9) 0.1972(9) -0.0369(8) 0.169(8) Uiso 0.50 1 d P I 3
O6X O 0.6196(5) 0.2150(6) 0.0854(5) 0.027(3) Uiso 0.25 1 d P J 3
O7X O 0.5964(9) -0.2848(10) 0.1022(8) 0.081(6) Uiso 0.25 1 d P K 3
O8X O 0.6641(7) 0.1762(8) 0.0202(7) 0.118(5) Uiso 0.50 1 d P L 3
O9X O 0.6086(7) 0.1347(8) -0.0468(6) 0.128(6) Uiso 0.50 1 d P M 3
N3N N 0.7866(9) 0.2731(11) -0.1152(8) 0.200(13) Uiso 0.50 1 d PDU N 1
O7N O 0.8110(8) 0.2703(8) -0.1477(6) 0.139(7) Uiso 0.50 1 d PDU N 1
O8N O 0.7671(7) 0.2406(7) -0.0940(6) 0.120(6) Uiso 0.50 1 d PDU N 1
O9N O 0.7829(13) 0.3206(11) -0.1015(11) 0.256(15) Uiso 0.50 1 d PDU N 1
O10X O 0.8210(5) 0.3011(7) -0.1415(4) 0.085(3) Uiso 0.50 1 d P O 2
O11X O 0.7537(8) 0.2930(8) -0.0686(8) 0.150(7) Uiso 0.50 1 d P P 2
O12X O 1.295(2) 0.220(2) -0.2200(18) 0.20(2) Uiso 0.25 1 d P Q 2
O1 O 0.7050(8) 0.3870(8) -0.0309(7) 0.143(6) Uiso 0.50 1 d P . .
O2 O 0.7232(7) 0.2875(7) -0.0307(6) 0.254(7) Uiso 1 1 d . . .
O3 O 0.5413(6) -0.0670(6) 0.0377(5) 0.218(6) Uiso 1 1 d . . .
O4 O 0.6044(6) -0.1348(5) 0.0731(4) 0.197(5) Uiso 1 1 d . . .
O5 O 0.5870(5) -0.2537(6) 0.0829(4) 0.193(5) Uiso 1 1 d . . .
O6 O 0.6734(6) 0.4303(6) 0.0366(6) 0.232(6) Uiso 1 1 d . . .
O7 O 0.4221(5) 0.0285(5) 0.0336(4) 0.176(4) Uiso 1 1 d . . .
O8 O 0.8136(14) 0.4199(14) -0.0655(12) 0.115(10) Uiso 0.25 1 d P . .
O9 O 1.0000 0.2500 -0.3750 0.096(4) Uiso 1 4 d S . .
O10 O 1.3343(10) -0.0931(12) -0.2100(8) 0.082(7) Uiso 0.25 1 d P . .
O11 O 0.6605(7) -0.1989(7) 0.1078(6) 0.120(5) Uiso 0.50 1 d P . .
O12 O 1.3533(11) -0.1741(12) -0.1864(9) 0.038(6) Uiso 0.13 1 d P . .
O13 O 1.2996(9) -0.1133(8) -0.2607(7) 0.157(7) Uiso 0.50 1 d P . .
O14 O 1.3510(15) -0.2021(16) -0.1864(13) 0.264(17) Uiso 0.50 1 d P . .
O15 O 1.3301(8) -0.2465(9) -0.1681(7) 0.149(7) Uiso 0.50 1 d P . .
O16 O 1.3375(3) -0.1197(4) -0.2064(2) 0.087(2) Uiso 1 1 d . . .
O17 O 0.8347(19) 0.4022(18) -0.0959(17) 0.163(15) Uiso 0.25 1 d P F .
O18 O 1.2537(10) -0.1254(9) -0.2867(8) 0.171(8) Uiso 0.50 1 d P . .
O19 O 1.2012(12) -0.1423(12) -0.3117(10) 0.223(12) Uiso 0.50 1 d P . .
O20 O 0.562(3) -0.110(2) 0.0755(19) 0.21(2) Uiso 0.25 1 d P . .
O21 O 0.5135(12) -0.0872(12) 0.0963(10) 0.111(9) Uiso 0.25 1 d P . .
O22 O 0.7604(12) 0.4040(12) -0.0444(10) 0.213(11) Uiso 0.50 1 d P . .
O23 O 0.7684(5) 0.4779(5) -0.0469(4) 0.068(3) Uiso 0.50 1 d P . .
O24 O 1.3253(6) 0.1869(6) -0.1960(5) 0.219(6) Uiso 1 1 d . . .
O25 O 1.3170(10) -0.3009(11) -0.1428(9) 0.192(9) Uiso 0.50 1 d P . .
O26 O 0.7490(16) 0.4646(15) -0.0343(12) 0.241(17) Uiso 0.50 1 d P . .
O27 O 0.7873(13) 0.4568(14) -0.0530(10) 0.187(11) Uiso 0.50 1 d P . .
O28 O 0.686(2) 0.405(2) 0.000(2) 0.187(19) Uiso 0.25 1 d P . .
O29 O 1.337(2) -0.287(2) -0.2259(17) 0.192(19) Uiso 0.25 1 d P . .
O30 O 0.8567(6) 0.3930(6) -0.1353(5) 0.207(6) Uiso 1 1 d . . .
O31 O 0.6845(18) 0.3518(19) 0.0221(15) 0.169(16) Uiso 0.25 1 d P . .
O32 O 1.2951(9) -0.1744(9) -0.2257(7) 0.156(7) Uiso 0.50 1 d P . .
O33 O 1.3291(7) -0.1419(8) -0.2197(6) 0.112(5) Uiso 0.50 1 d P . .
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Pd1 N3 85.46(19) . .
N1 Pd1 N1T 94.3(2) . .
N3 Pd1 N1T 179.1(2) . .
N1 Pd1 N2T 179.7(2) . .
N3 Pd1 N2T 94.41(19) . .
N1T Pd1 N2T 85.8(2) . .
N2 Pd2 N2 85.2(3) 6_444 .
N2 Pd2 N3T 179.44(19) 6_444 6_444
N2 Pd2 N3T 94.8(2) . 6_444
N2 Pd2 N3T 94.8(2) 6_444 .
N2 Pd2 N3T 179.44(19) . .
N3T Pd2 N3T 85.2(3) 6_444 .
N1 C1 C2 122.2(5) . .
C1 C2 C3 118.9(5) . .
C4 C3 C2 118.2(5) . .
C4 C3 C16 120.7(5) . .
C2 C3 C16 121.1(5) . .
C5 C4 C3 119.6(5) . .
N1 C5 C4 122.3(5) . .
N2 C6 C7 121.9(5) . .
C6 C7 C8 119.2(5) . .
C9 C8 C7 118.3(5) . .
C9 C8 C17 120.8(5) . .
C7 C8 C17 120.8(5) . .
C10 C9 C8 119.4(5) . .
N2 C10 C9 122.3(5) . .
N3 C11 C12 121.4(5) 11_655 .
C11 C12 C13 120.1(5) . .
C14 C13 C12 117.8(5) . .
C14 C13 C18 121.1(5) . .
C12 C13 C18 121.1(5) . .
C15 C14 C13 119.5(5) . .
N3 C15 C14 122.2(5) 11_655 .
N6 C16 N4 125.8(5) . .
N6 C16 C3 117.4(5) . .
N4 C16 C3 116.8(5) . .
N4 C17 N5 125.4(5) . .
N4 C17 C8 117.2(5) . .
N5 C17 C8 117.4(5) . .
N5 C18 N6 125.0(5) . .
N5 C18 C13 117.3(5) . .
N6 C18 C13 117.8(5) . .
C1 N1 C5 118.8(5) . .
C1 N1 Pd1 120.3(4) . .
C5 N1 Pd1 120.5(4) . .
C10 N2 C6 119.0(5) . .
C10 N2 Pd2 120.2(4) . .
C6 N2 Pd2 120.3(4) . .
C15 N3 C11 118.9(5) 16 16
C15 N3 Pd1 120.2(4) 16 .
C11 N3 Pd1 120.4(4) 16 .
C17 N4 C16 114.2(5) . .
C18 N5 C17 115.0(5) . .
C16 N6 C18 114.6(5) . .
C2T C1T N1T 114.1(7) . .
C1T C2T N2T 117.7(7) . .
N3T C7T C7T 108.5(5) . 6_444
C4T N1T C1T 110.9(7) . .
C4T N1T C3T 107.6(7) . .
C1T N1T C3T 109.1(8) . .
C4T N1T Pd1 111.1(4) . .
C1T N1T Pd1 106.9(4) . .
C3T N1T Pd1 111.3(5) . .
C6T N2T C5T 112.3(7) . .
C6T N2T C2T 106.4(6) . .
C5T N2T C2T 110.1(9) . .
C6T N2T Pd1 113.8(4) . .
C5T N2T Pd1 109.4(4) . .
C2T N2T Pd1 104.4(4) . .
C7T N3T C8T 107.9(5) . .
C7T N3T C9T 112.2(6) . .
C8T N3T C9T 108.3(6) . .
C7T N3T Pd2 106.8(4) . .
C8T N3T Pd2 112.5(4) . .
C9T N3T Pd2 109.2(4) . .
C18P C2P C21X 143(3) 6_444 11_655
C18P C2P C3P 48(2) 6_444 .
C21X C2P C3P 147(6) 11_655 .
C18P C2P C15P 73(2) 6_444 .
C21X C2P C15P 86(5) 11_655 .
C3P C2P C15P 120.2(17) . .
C18P C2P C20P 67(2) 6_444 6_444
C21X C2P C20P 87(4) 11_655 6_444
C3P C2P C20P 114(2) . 6_444
C15P C2P C20P 12(3) . 6_444
C18P C2P C1P 161(3) 6_444 .
C21X C2P C1P 45(3) 11_655 .
C3P C2P C1P 115(2) . .
C15P C2P C1P 124.9(18) . .
C20P C2P C1P 130(2) 6_444 .
C18P C2P C22X 49(8) 6_444 16
C21X C2P C22X 130(4) 11_655 16
C3P C2P C22X 19(8) . 16
C15P C2P C22X 121(7) . 16
C20P C2P C22X 112(6) 6_444 16
C1P C2P C22X 111(8) . 16
C18P C2P C26P 52(5) 6_444 16
C21X C2P C26P 96(6) 11_655 16
C3P C2P C26P 69(2) . 16
C15P C2P C26P 84(5) . 16
C20P C2P C26P 72(4) 6_444 16
C1P C2P C26P 119(6) . 16
C22X C2P C26P 52(5) 16 16
C18P C2P C1P 63(2) 6_444 6_444
C21X C2P C1P 109(7) 11_655 6_444
C3P C2P C1P 40.1(19) . 6_444
C15P C2P C1P 125(3) . 6_444
C20P C2P C1P 113(3) 6_444 6_444
C1P C2P C1P 98(2) . 6_444
C22X C2P C1P 21(9) 16 6_444
C26P C2P C1P 43(3) 16 6_444
C18P C2P C21X 74(5) 6_444 16
C21X C2P C21X 80(4) 11_655 16
C3P C2P C21X 75(3) . 16
C15P C2P C21X 101(4) . 16
C20P C2P C21X 89(4) 6_444 16
C1P C2P C21X 95(5) . 16
C22X C2P C21X 56(6) 16 16
C26P C2P C21X 24(7) 16 16
C1P C2P C21X 37(2) 6_444 16
C18P C2P O1P 106(3) 6_444 6_444
C21X C2P O1P 63(6) 11_655 6_444
C3P C2P O1P 149(2) . 6_444
C15P C2P O1P 33.0(18) . 6_444
C20P C2P O1P 42.2(14) 6_444 6_444
C1P C2P O1P 93.3(19) . 6_444
C22X C2P O1P 154(7) 16 6_444
C26P C2P O1P 109(3) 16 6_444
C1P C2P O1P 151(2) 6_444 6_444
C21X C2P O1P 116(2) 16 6_444
C18P C2P C25P 18(3) 6_444 16
C21X C2P C25P 131(5) 11_655 16
C3P C2P C25P 66(3) . 16
C15P C2P C25P 55(3) . 16
C20P C2P C25P 49(3) 6_444 16
C1P C2P C25P 173(5) . 16
C22X C2P C25P 66(7) 16 16
C26P C2P C25P 54(5) 16 16
C1P C2P C25P 77(4) 6_444 16
C21X C2P C25P 78(6) 16 16
O1P C2P C25P 88(3) 6_444 16
C2P C3P C4P 120.2(16) . .
C3P C4P C5P 119.8(15) . .
C4P C5P C6P 118.8(16) . .
C25P C6P C11P 113(8) 16 11_655
C25P C6P C20P 71(8) 16 6_444
C11P C6P C20P 168(5) 11_655 6_444
C25P C6P N1P 105(8) 16 6_444
C11P C6P N1P 106(4) 11_655 6_444
C20P C6P N1P 62(2) 6_444 6_444
C25P C6P C15P 75(8) 16 .
C11P C6P C15P 173(3) 11_655 .
C20P C6P C15P 12(3) 6_444 .
N1P C6P C15P 71(3) 6_444 .
C25P C6P C7P 162(9) 16 .
C11P C6P C7P 53(2) 11_655 .
C20P C6P C7P 121(2) 6_444 .
N1P C6P C7P 73(3) 6_444 .
C15P C6P C7P 120.2(14) . .
C25P C6P C5P 49(8) 16 .
C11P C6P C5P 67(3) 11_655 .
C20P C6P C5P 120(2) 6_444 .
N1P C6P C5P 135(4) 6_444 .
C15P C6P C5P 119.8(16) . .
C7P C6P C5P 119(2) . .
C25P C6P C12P 158(10) 16 11_655
C11P C6P C12P 58(2) 11_655 11_655
C20P C6P C12P 114(3) 6_444 11_655
N1P C6P C12P 64(2) 6_444 11_655
C15P C6P C12P 115(2) . 11_655
C7P C6P C12P 10(3) . 11_655
C5P C6P C12P 125(3) . 11_655
C25P C6P C19P 80(9) 16 6_444
C11P C6P C19P 74(3) 11_655 6_444
C20P C6P C19P 96(3) 6_444 6_444
N1P C6P C19P 52(2) 6_444 6_444
C15P C6P C19P 108(4) . 6_444
C7P C6P C19P 85(3) . 6_444
C5P C6P C19P 84(3) . 6_444
C12P C6P C19P 78(3) 11_655 6_444
C25P C6P C18P 15(8) 16 6_444
C11P C6P C18P 127(3) 11_655 6_444
C20P C6P C18P 58(2) 6_444 6_444
N1P C6P C18P 102(3) 6_444 6_444
C15P C6P C18P 60.2(19) . 6_444
C7P C6P C18P 174(4) . 6_444
C5P C6P C18P 61.3(19) . 6_444
C12P C6P C18P 165(4) 11_655 6_444
C19P C6P C18P 89(2) 6_444 6_444
C25P C6P C10P 73(9) 16 11_655
C11P C6P C10P 48(2) 11_655 11_655
C20P C6P C10P 127(4) 6_444 11_655
N1P C6P C10P 92(3) 6_444 11_655
C15P C6P C10P 137(4) . 11_655
C7P C6P C10P 89(3) . 11_655
C5P C6P C10P 49(3) . 11_655
C12P C6P C10P 88(3) 11_655 11_655
C19P C6P C10P 40.3(17) 6_444 11_655
C18P C6P C10P 87(2) 6_444 11_655
C25P C6P C17P 35(9) 16 6_444
C11P C6P C17P 86(3) 11_655 6_444
C20P C6P C17P 92(3) 6_444 6_444
N1P C6P C17P 91(3) 6_444 6_444
C15P C6P C17P 100(3) . 6_444
C7P C6P C17P 127(3) . 6_444
C5P C6P C17P 45(2) . 6_444
C12P C6P C17P 123(3) 11_655 6_444
C19P C6P C17P 48.9(15) 6_444 6_444
C18P C6P C17P 48.6(13) 6_444 6_444
C10P C6P C17P 39.6(19) 11_655 6_444
C6P C7P C8P 119.4(16) . .
C6P C7P C26Y 139(3) . 6_444
C8P C7P C26Y 38(5) . 6_444
C6P C7P C21P 98(3) . 6_444
C8P C7P C21P 47(2) . 6_444
C26Y C7P C21P 41(2) 6_444 6_444
C9P C8P C7P 119.8(16) . .
C9P C8P C23P 60(7) . 6_444
C7P C8P C23P 177(5) . 6_444
C19P C9P O2P 86(4) 11_655 11_655
C19P C9P C8P 162(6) 11_655 .
O2P C9P C8P 112(4) 11_655 .
C19P C9P C10P 62(3) 11_655 .
O2P C9P C10P 87(4) 11_655 .
C8P C9P C10P 120(2) . .
C19P C9P C16P 67(3) 11_655 .
O2P C9P C16P 57(3) 11_655 .
C8P C9P C16P 119.8(15) . .
C10P C9P C16P 118.4(17) . .
C19P C9P C17P 72(3) 11_655 11_655
O2P C9P C17P 139(4) 11_655 11_655
C8P C9P C17P 94(2) . 11_655
C10P C9P C17P 52(3) . 11_655
C16P C9P C17P 135(3) . 11_655
C19P C9P C21Y 100(5) 11_655 6_444
O2P C9P C21Y 151(4) 11_655 6_444
C8P C9P C21Y 63(3) . 6_444
C10P C9P C21Y 121(4) . 6_444
C16P C9P C21Y 99(3) . 6_444
C17P C9P C21Y 70(2) 11_655 6_444
C19P C9P C21P 104(5) 11_655 6_444
O2P C9P C21P 151(4) 11_655 6_444
C8P C9P C21P 59(3) . 6_444
C10P C9P C21P 121(4) . 6_444
C16P C9P C21P 102(3) . 6_444
C17P C9P C21P 70(2) 11_655 6_444
C21Y C9P C21P 4.7(18) 6_444 6_444
C19P C9P C23P 103(6) 11_655 6_444
O2P C9P C23P 105(7) 11_655 6_444
C8P C9P C23P 75(7) . 6_444
C10P C9P C23P 44(7) . 6_444
C16P C9P C23P 159(8) . 6_444
C17P C9P C23P 51(4) 11_655 6_444
C21Y C9P C23P 102(7) 6_444 6_444
C21P C9P C23P 99(8) 6_444 6_444
C19P C9P C22P 135(6) 11_655 6_444
O2P C9P C22P 133(5) 11_655 6_444
C8P C9P C22P 30(4) . 6_444
C10P C9P C22P 95(5) . 6_444
C16P C9P C22P 146(5) . 6_444
C17P C9P C22P 64(4) 11_655 6_444
C21Y C9P C22P 58(4) 6_444 6_444
C21P C9P C22P 54(4) 6_444 6_444
C23P C9P C22P 53(6) 6_444 6_444
C9P C10P C11P 119.1(16) . .
C12P C11P C10P 120.2(15) . .
C11P C12P C13P 119.9(16) . .
C11P C12P C22P 171(5) . 11_655
C13P C12P C22P 68(4) . 11_655
C21P C13P C21Y 7(3) 11_655 11_655
C21P C13P N1P 80(4) 11_655 11_655
C21Y C13P N1P 76(4) 11_655 11_655
C21P C13P C16P 123(5) 11_655 .
C21Y C13P C16P 116(4) 11_655 .
N1P C13P C16P 76(3) 11_655 .
C21P C13P C12P 97(4) 11_655 .
C21Y C13P C12P 100(4) 11_655 .
N1P C13P C12P 69(3) 11_655 .
C16P C13P C12P 120.2(17) . .
C21P C13P C26Y 69(7) 11_655 11_655
C21Y C13P C26Y 76(8) 11_655 11_655
N1P C13P C26Y 125(9) 11_655 11_655
C16P C13P C26Y 159(9) . 11_655
C12P C13P C26Y 71(5) . 11_655
C21P C13P O1P 113(4) 11_655 6_444
C21Y C13P O1P 108(4) 11_655 6_444
N1P C13P O1P 100(3) 11_655 6_444
C16P C13P O1P 29(2) . 6_444
C12P C13P O1P 146(2) . 6_444
C26Y C13P O1P 133(8) 11_655 6_444
C21P C13P C14P 50(3) 11_655 .
C21Y C13P C14P 54(3) 11_655 .
N1P C13P C14P 129(3) 11_655 .
C16P C13P C14P 124.8(17) . .
C12P C13P C14P 115(2) . .
C26Y C13P C14P 46(4) 11_655 .
O1P C13P C14P 97(2) 6_444 .
C21P C13P C7P 98(4) 11_655 16
C21Y C13P C7P 101(4) 11_655 16
N1P C13P C7P 65(2) 11_655 16
C16P C13P C7P 116.1(19) . 16
C12P C13P C7P 5(2) . 16
C26Y C13P C7P 76(5) 11_655 16
O1P C13P C7P 143(3) 6_444 16
C14P C13P C7P 119(2) . 16
C21P C13P C8P 56(3) 11_655 16
C21Y C13P C8P 62(3) 11_655 16
N1P C13P C8P 83(3) 11_655 16
C16P C13P C8P 158(4) . 16
C12P C13P C8P 45(2) . 16
C26Y C13P C8P 42(8) 11_655 16
O1P C13P C8P 168(3) 6_444 16
C14P C13P C8P 72.6(17) . 16
C7P C13P C8P 48.4(14) 16 16
C21P C13P C22P 53(4) 11_655 11_655
C21Y C13P C22P 61(5) 11_655 11_655
N1P C13P C22P 109(6) 11_655 11_655
C16P C13P C22P 172(4) . 11_655
C12P C13P C22P 68(4) . 11_655
C26Y C13P C22P 18(9) 11_655 11_655
O1P C13P C22P 143(4) 6_444 11_655
C14P C13P C22P 47(4) . 11_655
C7P C13P C22P 72(4) 16 11_655
C8P C13P C22P 28(4) 16 11_655
C21P C13P C21X 57(6) 11_655 11_655
C21Y C13P C21X 54(5) 11_655 11_655
N1P C13P C21X 100(4) 11_655 11_655
C16P C13P C21X 77(4) . 11_655
C12P C13P C21X 154(6) . 11_655
C26Y C13P C21X 99(4) 11_655 11_655
O1P C13P C21X 57(6) 6_444 11_655
C14P C13P C21X 53(2) . 11_655
C7P C13P C21X 154(6) 16 11_655
C8P C13P C21X 112(5) 16 11_655
C22P C13P C21X 95(5) 11_655 11_655
C20P C15P O1P 136(10) 6_444 6_444
C20P C15P C16P 109(10) 6_444 .
O1P C15P C16P 32(3) 6_444 .
C20P C15P C6P 58(10) 6_444 .
O1P C15P C6P 144(4) 6_444 .
C16P C15P C6P 120.9(16) . .
C20P C15P C2P 97(10) 6_444 .
O1P C15P C2P 95(4) 6_444 .
C16P C15P C2P 119.3(17) . .
C6P C15P C2P 119.4(13) . .
C20P C15P C25P 56(10) 6_444 16
O1P C15P C25P 166(8) 6_444 16
C16P C15P C25P 162(7) . 16
C6P C15P C25P 45(7) . 16
C2P C15P C25P 75(7) . 16
C20P C15P C18P 69(8) 6_444 6_444
O1P C15P C18P 142(4) 6_444 6_444
C16P C15P C18P 166(3) . 6_444
C6P C15P C18P 71(2) . 6_444
C2P C15P C18P 49(2) . 6_444
C25P C15P C18P 27(7) 16 6_444
C20P C15P N1P 32(8) 6_444 6_444
O1P C15P N1P 116(4) 6_444 6_444
C16P C15P N1P 85(3) . 6_444
C6P C15P N1P 54(2) . 6_444
C2P C15P N1P 128(4) . 6_444
C25P C15P N1P 78(7) 16 6_444
C18P C15P N1P 98(3) 6_444 6_444
C20P C15P C21X 98(10) 6_444 11_655
O1P C15P C21X 63(4) 6_444 11_655
C16P C15P C21X 78(3) . 11_655
C6P C15P C21X 152(5) . 11_655
C2P C15P C21X 44(3) . 11_655
C25P C15P C21X 112(8) 16 11_655
C18P C15P C21X 89(4) 6_444 11_655
N1P C15P C21X 114(5) 6_444 11_655
C20P C15P C26P 47(9) 6_444 16
O1P C15P C26P 129(6) 6_444 16
C16P C15P C26P 129(5) . 16
C6P C15P C26P 86(5) . 16
C2P C15P C26P 50(4) . 16
C25P C15P C26P 50(4) 16 16
C18P C15P C26P 39(3) 6_444 16
N1P C15P C26P 78(5) 6_444 16
C21X C15P C26P 67(5) 11_655 16
O1P C16P O2P 116(7) 6_444 11_655
O1P C16P C19P 170(6) 6_444 11_655
O2P C16P C19P 57.9(19) 11_655 11_655
O1P C16P C15P 42(4) 6_444 .
O2P C16P C15P 122(4) 11_655 .
C19P C16P C15P 146(3) 11_655 .
O1P C16P C13P 88(4) 6_444 .
O2P C16P C13P 105(3) 11_655 .
C19P C16P C13P 87(2) 11_655 .
C15P C16P C13P 121.5(18) . .
O1P C16P C9P 148(6) 6_444 .
O2P C16P C9P 43(2) 11_655 .
C19P C16P C9P 34(2) 11_655 .
C15P C16P C9P 118.9(16) . .
C13P C16P C9P 119.2(13) . .
O1P C16P C20P 52(3) 6_444 6_444
O2P C16P C20P 125(4) 11_655 6_444
C19P C16P C20P 137(3) 11_655 6_444
C15P C16P C20P 11(3) . 6_444
C13P C16P C20P 125(3) . 6_444
C9P C16P C20P 113(2) . 6_444
O1P C16P N1P 129(5) 6_444 11_655
O2P C16P N1P 105(3) 11_655 11_655
C19P C16P N1P 51.6(17) 11_655 11_655
C15P C16P N1P 131(4) . 11_655
C13P C16P N1P 52(2) . 11_655
C9P C16P N1P 83(2) . 11_655
C20P C16P N1P 123(4) 6_444 11_655
O1P C16P C21Y 84(5) 6_444 11_655
O2P C16P C21Y 129(3) 11_655 11_655
C19P C16P C21Y 95(2) 11_655 11_655
C15P C16P C21Y 105(2) . 11_655
C13P C16P C21Y 25(2) . 11_655
C9P C16P C21Y 128(2) . 11_655
C20P C16P C21Y 104(3) 6_444 11_655
N1P C16P C21Y 45.7(13) 11_655 11_655
O1P C16P C21P 84(4) 6_444 11_655
O2P C16P C21P 126(3) 11_655 11_655
C19P C16P C21P 94(2) 11_655 11_655
C15P C16P C21P 107(2) . 11_655
C13P C16P C21P 22(2) . 11_655
C9P C16P C21P 128(2) . 11_655
C20P C16P C21P 107(3) 6_444 11_655
N1P C16P C21P 46.5(13) 11_655 11_655
C21Y C16P C21P 3.7(14) 11_655 11_655
C2P C1P C18P 119.0(19) . .
C2P C1P C14P 116.7(15) . .
C18P C1P C14P 89.6(10) . .
C1P C14P C17P 90.0(10) . .
C1P C14P C13P 111.5(14) . .
C17P C14P C13P 114.9(19) . .
C19P C17P C18P 102.6(10) . .
C19P C17P C14P 111.9(17) . .
C18P C17P C14P 89.4(10) . .
C20P C18P C1P 116.3(19) . .
C20P C18P C17P 102.0(10) . .
C1P C18P C17P 90.6(10) . .
C9P C19P C10P 83(4) 16 16
C9P C19P O2P 53(4) 16 .
C10P C19P O2P 85(3) 16 .
C9P C19P C16P 79(3) 16 16
C10P C19P C16P 140(4) 16 16
O2P C19P C16P 56(2) . 16
C9P C19P N1P 146(4) 16 .
C10P C19P N1P 130(3) 16 .
O2P C19P N1P 126(2) . .
C16P C19P N1P 77(3) 16 .
C9P C19P C17P 78(4) 16 .
C10P C19P C17P 55(3) 16 .
O2P C19P C17P 120.2(19) . .
C16P C19P C17P 149(2) 16 .
N1P C19P C17P 113.6(11) . .
C9P C19P C6P 153(4) 16 6_444
C10P C19P C6P 79(2) 16 6_444
O2P C19P C6P 143(2) . 6_444
C16P C19P C6P 127(3) 16 6_444
N1P C19P C6P 52.6(16) . 6_444
C17P C19P C6P 75.6(16) . 6_444
C9P C19P C11P 132(4) 16 16
C10P C19P C11P 51.3(16) 16 16
O2P C19P C11P 104(2) . 16
C16P C19P C11P 126(3) 16 16
N1P C19P C11P 81.4(19) . 16
C17P C19P C11P 84.8(18) . 16
C6P C19P C11P 41.3(19) 6_444 16
C9P C19P C25P 118(5) 16 11_655
C10P C19P C25P 72(4) 16 11_655
O2P C19P C25P 156(2) . 11_655
C16P C19P C25P 148(3) 16 11_655
N1P C19P C25P 74(3) . 11_655
C17P C19P C25P 42(4) . 11_655
C6P C19P C25P 36(4) 6_444 11_655
C11P C19P C25P 65(4) 16 11_655
C9P C19P C13P 124(4) 16 16
C10P C19P C13P 126(3) 16 16
O2P C19P C13P 81(2) . 16
C16P C19P C13P 47.5(16) 16 16
N1P C19P C13P 46(2) . 16
C17P C19P C13P 157.8(19) . 16
C6P C19P C13P 83(2) 6_444 16
C11P C19P C13P 82.4(17) 16 16
C25P C19P C13P 116(3) 11_655 16
C9P C19P C21Y 55(4) 16 11_655
C10P C19P C21Y 110(3) 16 11_655
O2P C19P C21Y 103(2) . 11_655
C16P C19P C21Y 88(2) 16 11_655
N1P C19P C21Y 100(2) . 11_655
C17P C19P C21Y 62.2(16) . 11_655
C6P C19P C21Y 113(2) 6_444 11_655
C11P C19P C21Y 145(3) 16 11_655
C25P C19P C21Y 82(4) 11_655 11_655
C13P C19P C21Y 124(2) 16 11_655
C9P C19P C21P 52(4) 16 11_655
C10P C19P C21P 107(3) 16 11_655
O2P C19P C21P 101(2) . 11_655
C16P C19P C21P 89(2) 16 11_655
N1P C19P C21P 103.6(17) . 11_655
C17P C19P C21P 61.0(16) . 11_655
C6P C19P C21P 115(2) 6_444 11_655
C11P C19P C21P 145(3) 16 11_655
C25P C19P C21P 83(5) 11_655 11_655
C13P C19P C21P 126(2) 16 11_655
C21Y C19P C21P 3.5(15) 11_655 11_655
C15P C20P O1P 34(10) 6_444 .
C15P C20P C6P 110(10) 6_444 6_444
O1P C20P C6P 132(3) . 6_444
C15P C20P N1P 141(9) 6_444 .
O1P C20P N1P 119(2) . .
C6P C20P N1P 63(3) 6_444 .
C15P C20P C25P 113(10) 6_444 11_655
O1P C20P C25P 147(3) . 11_655
C6P C20P C25P 50(5) 6_444 11_655
N1P C20P C25P 92(4) . 11_655
C15P C20P C2P 71(9) 6_444 6_444
O1P C20P C2P 82(3) . 6_444
C6P C20P C2P 124(3) 6_444 6_444
N1P C20P C2P 146(3) . 6_444
C25P C20P C2P 77(5) 11_655 6_444
C15P C20P C16P 60(8) 6_444 6_444
O1P C20P C16P 30(2) . 6_444
C6P C20P C16P 121(3) 6_444 6_444
N1P C20P C16P 89(3) . 6_444
C25P C20P C16P 168(6) 11_655 6_444
C2P C20P C16P 108(3) 6_444 6_444
C15P C20P C18P 100(9) 6_444 .
O1P C20P C18P 126(2) . .
C6P C20P C18P 77(2) 6_444 .
N1P C20P C18P 114.5(11) . .
C25P C20P C18P 28(5) 11_655 .
C2P C20P C18P 49(2) 6_444 .
C16P C20P C18P 156(2) 6_444 .
C15P C20P C26P 126(10) 6_444 11_655
O1P C20P C26P 128(3) . 11_655
C6P C20P C26P 99(4) 6_444 11_655
N1P C20P C26P 92(4) . 11_655
C25P C20P C26P 56(4) 11_655 11_655
C2P C20P C26P 55(3) 6_444 11_655
C16P C20P C26P 136(4) 6_444 11_655
C18P C20P C26P 43.7(18) . 11_655
C15P C20P C21X 73(10) 6_444 16
O1P C20P C21X 59(4) . 16
C6P C20P C21X 166(4) 6_444 16
N1P C20P C21X 124(3) . 16
C25P C20P C21X 116(6) 11_655 16
C2P C20P C21X 42(3) 6_444 16
C16P C20P C21X 73(4) 6_444 16
C18P C20P C21X 89(4) . 16
C26P C20P C21X 69(5) 11_655 16
C16P O1P C15P 106(5) 6_444 6_444
C16P O1P C20P 98(4) 6_444 .
C15P O1P C20P 10(4) 6_444 .
C16P O1P C13P 63(4) 6_444 6_444
C15P O1P C13P 146(6) 6_444 6_444
C20P O1P C13P 137(3) . 6_444
C16P O1P C21X 112(7) 6_444 16
C15P O1P C21X 85(4) 6_444 16
C20P O1P C21X 83(4) . 16
C13P O1P C21X 71(5) 6_444 16
C16P O1P O2P 40(4) 6_444 16
C15P O1P O2P 114(4) 6_444 16
C20P O1P O2P 112(2) . 16
C13P O1P O2P 79(2) 6_444 16
C21X O1P O2P 148(5) 16 16
C16P O1P C2P 141(6) 6_444 6_444
C15P O1P C2P 52(3) 6_444 6_444
C20P O1P C2P 56(2) . 6_444
C13P O1P C2P 114(3) 6_444 6_444
C21X O1P C2P 44(4) 16 6_444
O2P O1P C2P 166(3) 16 6_444
C9P O2P C16P 79(3) 16 16
C9P O2P C19P 41(3) 16 .
C16P O2P C19P 66(3) 16 .
C9P O2P C10P 56(3) 16 16
C16P O2P C10P 113(3) 16 16
C19P O2P C10P 47(2) . 16
C9P O2P O1P 100(4) 16 11_655
C16P O2P O1P 23(3) 16 11_655
C19P O2P O1P 89(3) . 11_655
C10P O2P O1P 135(3) 16 11_655
C19P N1P C20P 107.2(11) . .
C19P N1P C13P 87(2) . 16
C20P N1P C13P 160(2) . 16
C19P N1P C6P 76(2) . 6_444
C20P N1P C6P 55(2) . 6_444
C13P N1P C6P 119(3) 16 6_444
C19P N1P C21Y 124(2) . .
C20P N1P C21Y 129(2) . .
C13P N1P C21Y 39(2) 16 .
C6P N1P C21Y 134(2) 6_444 .
C19P N1P C21P 122(2) . .
C20P N1P C21P 130(2) . .
C13P N1P C21P 36(2) 16 .
C6P N1P C21P 130(3) 6_444 .
C21Y N1P C21P 5(2) . .
C19P N1P C12P 89(2) . 16
C20P N1P C12P 109(2) . 16
C13P N1P C12P 56.5(19) 16 16
C6P N1P C12P 65(2) 6_444 16
C21Y N1P C12P 74(2) . 16
C21P N1P C12P 69(2) . 16
C19P N1P C15P 112.9(17) . 6_444
C20P N1P C15P 6.8(19) . 6_444
C13P N1P C15P 153(3) 16 6_444
C6P N1P C15P 54.8(19) 6_444 6_444
C21Y N1P C15P 123(3) . 6_444
C21P N1P C15P 124(3) . 6_444
C12P N1P C15P 104(3) 16 6_444
C19P N1P C7P 87(2) . 6_444
C20P N1P C7P 99(2) . 6_444
C13P N1P C7P 67(2) 16 6_444
C6P N1P C7P 54.0(17) 6_444 6_444
C21Y N1P C7P 83.6(19) . 6_444
C21P N1P C7P 79(2) . 6_444
C12P N1P C7P 11(2) 16 6_444
C15P N1P C7P 95(3) 6_444 6_444
C19P N1P C16P 51.1(18) . 16
C20P N1P C16P 148(2) . 16
C13P N1P C16P 52.8(19) 16 16
C6P N1P C16P 124(3) 6_444 16
C21Y N1P C16P 78(2) . 16
C21P N1P C16P 78(2) . 16
C12P N1P C16P 96(3) 16 16
C15P N1P C16P 154(3) 6_444 16
C7P N1P C16P 103(3) 6_444 16
C19P N1P C25P 64(3) . 11_655
C20P N1P C25P 45(3) . 11_655
C13P N1P C25P 142(3) 16 11_655
C6P N1P C25P 33(4) 6_444 11_655
C21Y N1P C25P 166(4) . 11_655
C21P N1P C25P 163(4) . 11_655
C12P N1P C25P 96(4) 16 11_655
C15P N1P C25P 49(3) 6_444 11_655
C7P N1P C25P 86(4) 6_444 11_655
C16P N1P C25P 114(3) 16 11_655
N1P C21P C22P 124(2) . .
N1P C21P C26P 121(2) . .
C22P C21P C26P 113.6 . .
C21P C22P C23P 109.8 . .
C24P C23P C22P 113.1 . .
C23P C24P C25P 110.9 . .
C26P C25P C24P 112.1 . .
C21P C26P C25P 111.4 . .
N1P C21Y C26Y 114.0(17) . .
N1P C21Y C21X 114.8(17) . .
C26Y C21Y C21X 113.6 . .
N1P C21Y C16P 56(2) . 16
C26Y C21Y C16P 104(2) . 16
C21X C21Y C16P 70.8(17) . 16
C21Y C21X C22X 111.4 . .
C21X C22X C23X 112.1 . .
C21X C22X C17P 76.2(18) . 16
C23X C22X C17P 80(2) . 16
C24X C23X C22X 110.9 . .
C23X C24X C26Y 113.1 . .
C21Y C26Y C24X 109.7 . .
O2N N1N O1N 130(3) . .
O2N N1N O3N 115(2) . .
O1N N1N O3N 115(3) . .
O5N N2N O4N 122(2) . .
O5N N2N O6N 114(2) . .
O4N N2N O6N 124(2) . .
O8N N3N O7N 131(3) . .
O8N N3N O9N 117(3) . .
O7N N3N O9N 112(2) . .
O28 O1 O22 119(3) . .
O17 O8 O27 144(4) . .
O17 O8 O22 129(4) . .
O27 O8 O22 66(2) . .
O16 O10 O33 26.1(18) . .
O14 O12 O33 122(5) . .
O14 O12 O16 149(5) . .
O33 O12 O16 27.6(9) . .
O18 O13 O33 134.4(19) . .
O12 O14 O15 149(6) . .
O14 O15 O25 169(3) . .
O10 O16 O33 129(3) . .
O10 O16 O12 164(3) . .
O33 O16 O12 67(2) . .
O8 O17 O30 166(5) . .
O13 O18 O19 175(2) . .
O4 O20 O21 158(5) . .
O4 O20 O3 124(5) . .
O21 O20 O3 77(3) . .
O27 O22 O1 135(3) . .
O27 O22 O8 46.4(17) . .
O1 O22 O8 171(3) . .
O27 O22 O26 42.9(17) . .
O1 O22 O26 93(2) . .
O8 O22 O26 89(3) . .
O26 O23 O27 104(4) . .
O23 O26 O27 39(3) . .
O23 O26 O22 103(4) . .
O27 O26 O22 65(3) . .
O23 O27 O26 37(3) . .
O23 O27 O8 173(4) . .
O26 O27 O8 139(4) . .
O23 O27 O22 108(3) . .
O26 O27 O22 72(3) . .
O8 O27 O22 68(3) . .
O1 O28 O6 169(5) . .
O1 O28 O31 91(4) . .
O6 O28 O31 92(4) . .
O17 O30 O1X 106(3) . .
O16 O33 O32 146(3) . .
O16 O33 O10 24.5(17) . .
O32 O33 O10 140(2) . .
O16 O33 O12 85(2) . .
O32 O33 O12 91(2) . .
O10 O33 O12 110(2) . .
O16 O33 O13 103(2) . .
O32 O33 O13 82.0(17) . .
O10 O33 O13 78.2(17) . .
O12 O33 O13 172(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N1 2.029(4) .
Pd1 N3 2.034(4) .
Pd1 N1T 2.049(5) .
Pd1 N2T 2.056(5) .
Pd2 N2 2.036(4) 6_444
Pd2 N2 2.036(4) .
Pd2 N3T 2.055(5) 6_444
Pd2 N3T 2.055(5) .
C1 N1 1.345(7) .
C1 C2 1.385(8) .
C2 C3 1.397(8) .
C3 C4 1.393(8) .
C3 C16 1.485(7) .
C4 C5 1.369(8) .
C5 N1 1.345(7) .
C6 N2 1.338(7) .
C6 C7 1.383(8) .
C7 C8 1.389(7) .
C8 C9 1.383(7) .
C8 C17 1.486(8) .
C9 C10 1.373(7) .
C10 N2 1.337(6) .
C11 N3 1.344(7) 11_655
C11 C12 1.372(8) .
C12 C13 1.393(8) .
C13 C14 1.378(8) .
C13 C18 1.472(8) .
C14 C15 1.376(8) .
C15 N3 1.341(7) 11_655
C16 N6 1.332(7) .
C16 N4 1.334(7) .
C17 N4 1.329(7) .
C17 N5 1.334(7) .
C18 N5 1.330(7) .
C18 N6 1.332(7) .
N3 C15 1.341(7) 16
N3 C11 1.344(7) 16
C1T C2T 1.354(13) .
C1T N1T 1.466(9) .
C2T N2T 1.489(10) .
C3T N1T 1.495(10) .
C4T N1T 1.453(9) .
C5T N2T 1.471(10) .
C6T N2T 1.448(8) .
C7T N3T 1.477(8) .
C7T C7T 1.521(14) 6_444
C8T N3T 1.497(8) .
C9T N3T 1.502(9) .
C2P C18P 1.25(6) 6_444
C2P C21X 1.29(14) 11_655
C2P C3P 1.376(17) .
C2P C15P 1.41(3) .
C2P C20P 1.48(5) 6_444
C2P C1P 1.487(18) .
C2P C22X 1.49(9) 16
C2P C26P 1.51(13) 16
C2P C1P 1.61(6) 6_444
C2P C21X 1.73(14) 16
C2P O1P 1.77(5) 6_444
C2P C25P 1.79(19) 16
C3P C4P 1.392(17) .
C4P C5P 1.402(17) .
C5P C6P 1.402(17) .
C6P C25P 1.11(14) 16
C6P C11P 1.22(5) 11_655
C6P C20P 1.25(5) 6_444
C6P N1P 1.37(5) 6_444
C6P C15P 1.38(2) .
C6P C7P 1.392(18) .
C6P C12P 1.57(6) 11_655
C6P C19P 1.66(6) 6_444
C6P C18P 1.73(5) 6_444
C6P C10P 1.87(6) 11_655
C6P C17P 1.96(5) 6_444
C7P C8P 1.410(17) .
C7P C26Y 1.92(13) 6_444
C7P C21P 1.99(6) 6_444
C8P C9P 1.369(17) .
C8P C23P 1.88(14) 6_444
C9P C19P 0.81(4) 11_655
C9P O2P 1.00(5) 11_655
C9P C10P 1.392(17) .
C9P C16P 1.43(3) .
C9P C17P 1.57(5) 11_655
C9P C21Y 1.57(7) 6_444
C9P C21P 1.58(6) 6_444
C9P C23P 1.69(14) 6_444
C9P C22P 1.7(2) 6_444
C10P C11P 1.395(17) .
C11P C12P 1.388(17) .
C12P C13P 1.396(17) .
C12P C22P 1.86(6) 11_655
C13P C21P 0.87(5) 11_655
C13P C21Y 0.94(6) 11_655
C13P N1P 1.36(6) 11_655
C13P C16P 1.38(2) .
C13P C26Y 1.42(5) 11_655
C13P O1P 1.55(5) 6_444
C13P C14P 1.550(18) .
C13P C7P 1.68(6) 16
C13P C8P 1.75(5) 16
C13P C22P 1.85(7) 11_655
C13P C21X 1.86(9) 11_655
C15P C20P 0.30(6) 6_444
C15P O1P 0.97(5) 6_444
C15P C16P 1.378(14) .
C15P C25P 1.52(8) 16
C15P C18P 1.59(4) 6_444
C15P N1P 1.60(6) 6_444
C15P C21X 1.84(15) 11_655
C15P C26P 1.96(11) 16
C16P O1P 0.75(5) 6_444
C16P O2P 1.22(5) 11_655
C16P C19P 1.34(4) 11_655
C16P C20P 1.50(4) 6_444
C16P N1P 1.68(5) 11_655
C16P C21Y 1.98(6) 11_655
C16P C21P 1.99(5) 11_655
C1P C18P 1.530(18) .
C1P C14P 1.539(17) .
C14P C17P 1.540(18) .
C17P C19P 1.524(16) .
C17P C18P 1.533(16) .
C18P C20P 1.511(16) .
C19P C9P 0.81(4) 16
C19P C10P 1.23(4) 16
C19P O2P 1.245(18) .
C19P C16P 1.34(4) 16
C19P N1P 1.352(17) .
C19P C6P 1.66(6) 6_444
C19P C11P 1.78(4) 16
C19P C25P 1.84(7) 11_655
C19P C13P 1.88(4) 16
C19P C21Y 1.88(6) 11_655
C19P C21P 1.94(5) 11_655
C20P C15P 0.30(6) 6_444
C20P O1P 1.202(17) .
C20P C6P 1.25(5) 6_444
C20P N1P 1.356(17) .
C20P C25P 1.38(9) 11_655
C20P C2P 1.48(5) 6_444
C20P C16P 1.50(4) 6_444
C20P C26P 1.76(13) 11_655
C20P C21X 1.91(16) 16
O1P C16P 0.75(5) 6_444
O1P C15P 0.97(5) 6_444
O1P C13P 1.55(5) 6_444
O1P C21X 1.65(17) 16
O1P O2P 1.69(5) 16
O1P C2P 1.77(5) 6_444
O2P C9P 1.00(5) 16
O2P C16P 1.22(5) 16
O2P C10P 1.67(5) 16
O2P O1P 1.69(5) 11_655
N1P C13P 1.36(6) 16
N1P C6P 1.37(5) 6_444
N1P C21Y 1.447(19) .
N1P C21P 1.480(17) .
N1P C12P 1.56(5) 16
N1P C15P 1.60(6) 6_444
N1P C7P 1.65(5) 6_444
N1P C16P 1.68(5) 16
N1P C25P 1.97(7) 11_655
C21P C22P 1.5025 .
C21P C26P 1.5059 .
C22P C23P 1.5335 .
C23P C24P 1.4798 .
C24P C25P 1.5378 .
C25P C26P 1.5228 .
C21Y C26Y 1.5024 .
C21Y C21X 1.5060 .
C21Y C16P 1.98(6) 16
C21X C22X 1.5231 .
C22X C23X 1.5371 .
C22X C17P 2.02(8) 16
C23X C24X 1.4797 .
C24X C26Y 1.5338 .
N1N O2N 1.16(2) .
N1N O1N 1.21(2) .
N1N O3N 1.33(2) .
N2N O5N 1.18(2) .
N2N O4N 1.218(18) .
N2N O6N 1.31(2) .
O1X O30 1.78(6) .
O7X O5 1.05(3) .
N3N O8N 1.20(2) .
N3N O7N 1.22(2) .
N3N O9N 1.32(2) .
O11X O2 1.45(2) .
O12X O24 1.40(6) .
O1 O28 1.20(6) .
O1 O22 1.58(3) .
O3 O20 1.74(6) .
O4 O20 1.29(7) .
O6 O28 1.37(6) .
O8 O17 1.21(5) .
O8 O27 1.25(4) .
O8 O22 1.60(4) .
O10 O16 0.71(3) .
O10 O33 1.32(3) .
O12 O14 0.74(5) .
O12 O33 1.50(3) .
O12 O16 1.62(3) .
O13 O18 1.50(3) .
O13 O33 1.69(3) .
O14 O15 1.42(4) .
O15 O25 1.67(3) .
O16 O33 0.754(19) .
O17 O30 1.40(5) .
O18 O19 1.65(4) .
O20 O21 1.55(7) .
O22 O27 1.58(4) .
O22 O26 1.65(4) .
O23 O26 0.73(4) .
O23 O27 0.77(4) .
O26 O27 1.19(4) .
O28 O31 1.58(6) .
O32 O33 1.25(2) .
