#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/20/4102028.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_4102028
loop_
_publ_author_name
'Takashi Murase'
'Shinnosuke Horiuchi'
'Makoto Fujita'
_publ_contact_author             'Makoto Fujita'
_publ_contact_author_email       mfujita@appchem.t.u-tokyo.ac.jp
_publ_section_title
;
 Naphthalene Diels-Alder in a Self-Assembled Molecular Flask
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2866
_journal_page_last               2867
_journal_paper_doi               10.1021/ja9107275
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C119.52 H156.96 N52.56 O94.8 Pd6'
_chemical_formula_weight         4485.71
_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                   26.313(4)
_cell_length_b                   26.313(4)
_cell_length_c                   31.709(5)
_cell_measurement_reflns_used    9447
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.169
_cell_measurement_theta_min      4.435
_cell_volume                     21954(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'focusing mirror'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1354
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            140885
_diffrn_reflns_theta_full        29.67
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.9498
_exptl_absorpt_correction_T_min  0.9444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9107
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         15394
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1187P)²+100.9008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2501
_reflns_number_gt                7833
_reflns_number_total             15394
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9107275_si_001.cif
_cod_data_source_block           i41a
_cod_original_cell_volume        21955(6)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C119.52 H156.96 N52.56 O94.80 Pd6'
_cod_database_code               4102028
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 0.716519(15) 0.459279(15) 0.125911(12) 0.03827(13) Uani 1 1 d . A .
Pd2 Pd 1.0000 0.2500 0.416859(17) 0.04099(16) Uani 1 2 d S . .
C1A C 1.0332(2) 0.3222(2) 0.35151(16) 0.0446(12) Uani 1 1 d . . .
H1AA H 1.0657 0.3156 0.3634 0.053 Uiso 1 1 calc R . .
C2A C 1.0298(2) 0.3526(3) 0.31632(18) 0.0516(14) Uani 1 1 d . . .
H2AA H 1.0596 0.3662 0.3039 0.062 Uiso 1 1 calc R . .
C3A C 0.9828(2) 0.3631(2) 0.29927(18) 0.0474(13) Uani 1 1 d . . .
C4A C 0.9404(2) 0.3419(3) 0.3178(2) 0.0551(15) Uani 1 1 d . . .
H4AA H 0.9076 0.3482 0.3066 0.066 Uiso 1 1 calc R . .
C5A C 0.9463(2) 0.3117(3) 0.35263(19) 0.0515(14) Uani 1 1 d . . .
H5AA H 0.9169 0.2974 0.3653 0.062 Uiso 1 1 calc R . .
C6A C 0.9786(2) 0.3956(2) 0.26106(19) 0.0510(14) Uani 1 1 d . . .
C7A C 0.7328(2) 0.3493(2) 0.1112(2) 0.0510(14) Uani 1 1 d . . .
H7AA H 0.7117 0.3461 0.1354 0.061 Uiso 1 1 calc R . .
C8A C 0.7536(2) 0.3068(2) 0.0940(2) 0.0539(15) Uani 1 1 d . . .
H8AA H 0.7473 0.2746 0.1065 0.065 Uiso 1 1 calc R . .
C9A C 0.7839(2) 0.3103(2) 0.05845(18) 0.0490(13) Uani 1 1 d . . .
C10A C 0.7927(2) 0.3584(2) 0.04127(18) 0.0514(14) Uani 1 1 d . . .
H10A H 0.8133 0.3624 0.0169 0.062 Uiso 1 1 calc R . .
C11A C 0.7705(2) 0.4002(2) 0.06091(18) 0.0496(14) Uani 1 1 d . . .
H11A H 0.7766 0.4330 0.0495 0.060 Uiso 1 1 calc R . .
C12A C 1.0141(2) 0.4436(2) 0.21075(19) 0.0510(14) Uani 1 1 d . . .
C13A C 0.8260(2) 0.4770(2) 0.1386(2) 0.0532(14) Uani 1 1 d . . .
H13A H 0.8226 0.4965 0.1135 0.064 Uiso 1 1 calc R . .
C14A C 0.8743(2) 0.4698(3) 0.1562(2) 0.0590(16) Uani 1 1 d . . .
H14A H 0.9032 0.4849 0.1434 0.071 Uiso 1 1 calc R . .
C15A C 0.8796(2) 0.4409(2) 0.19215(19) 0.0496(13) Uani 1 1 d . . .
C16A C 0.8357(2) 0.4212(3) 0.21009(19) 0.0588(17) Uani 1 1 d . . .
H16A H 0.8378 0.4018 0.2353 0.071 Uiso 1 1 calc R . .
C17A C 0.7897(2) 0.4294(3) 0.19189(19) 0.0550(15) Uani 1 1 d . . .
H17A H 0.7602 0.4154 0.2046 0.066 Uiso 1 1 calc R . .
C18A C 0.9301(2) 0.4320(2) 0.21131(19) 0.0513(14) Uani 1 1 d . . .
C1B C 0.7164(5) 0.5679(4) 0.1403(4) 0.061(3) Uiso 0.609(15) 1 d P A 1
H1BA H 0.7043 0.5982 0.1553 0.092 Uiso 0.609(15) 1 calc PR A 1
H1BB H 0.7086 0.5712 0.1102 0.092 Uiso 0.609(15) 1 calc PR A 1
H1BC H 0.7532 0.5647 0.1441 0.092 Uiso 0.609(15) 1 calc PR A 1
C2B C 0.6971(5) 0.5216(4) 0.2019(3) 0.053(3) Uiso 0.609(15) 1 d P A 1
H2BA H 0.6844 0.5534 0.2140 0.079 Uiso 0.609(15) 1 calc PR A 1
H2BB H 0.7332 0.5177 0.2088 0.079 Uiso 0.609(15) 1 calc PR A 1
H2BC H 0.6780 0.4929 0.2135 0.079 Uiso 0.609(15) 1 calc PR A 1
C3B C 0.6323(4) 0.5225(5) 0.1473(3) 0.050(3) Uiso 0.609(15) 1 d P A 1
H3BA H 0.6149 0.4966 0.1648 0.060 Uiso 0.609(15) 1 calc PR A 1
H3BD H 0.6173 0.5561 0.1537 0.060 Uiso 0.609(15) 1 calc PR A 1
C4B C 0.6261(5) 0.5103(4) 0.1014(4) 0.057(3) Uiso 0.609(15) 1 d P A 1
H4BA H 0.5898 0.5106 0.0934 0.068 Uiso 0.609(15) 1 calc PR A 1
H4BD H 0.6445 0.5353 0.0838 0.068 Uiso 0.609(15) 1 calc PR A 1
C5B C 0.6165(6) 0.4185(6) 0.1063(5) 0.057(4) Uiso 0.609(15) 1 d P A 1
H5BA H 0.5840 0.4211 0.0912 0.086 Uiso 0.609(15) 1 calc PR A 1
H5BB H 0.6102 0.4181 0.1367 0.086 Uiso 0.609(15) 1 calc PR A 1
H5BC H 0.6339 0.3871 0.0980 0.086 Uiso 0.609(15) 1 calc PR A 1
C6B C 0.6521(4) 0.4497(5) 0.0479(4) 0.058(3) Uiso 0.609(15) 1 d P A 1
H6BD H 0.6183 0.4508 0.0349 0.086 Uiso 0.609(15) 1 calc PR A 1
H6BE H 0.6671 0.4160 0.0437 0.086 Uiso 0.609(15) 1 calc PR A 1
H6BF H 0.6739 0.4755 0.0349 0.086 Uiso 0.609(15) 1 calc PR A 1
C1BB C 0.7353(9) 0.5652(9) 0.1613(8) 0.081(6) Uiso 0.391(15) 1 d P A 2
H1BD H 0.7220 0.5949 0.1764 0.121 Uiso 0.391(15) 1 calc PR A 2
H1BE H 0.7465 0.5754 0.1331 0.121 Uiso 0.391(15) 1 calc PR A 2
H1BF H 0.7641 0.5510 0.1770 0.121 Uiso 0.391(15) 1 calc PR A 2
C3BB C 0.6484(7) 0.5420(7) 0.1379(6) 0.056(5) Uiso 0.391(15) 1 d P A 2
H3BB H 0.6590 0.5641 0.1143 0.067 Uiso 0.391(15) 1 calc PR A 2
H3BC H 0.6296 0.5634 0.1584 0.067 Uiso 0.391(15) 1 calc PR A 2
C4BB C 0.6149(8) 0.5038(8) 0.1222(8) 0.070(5) Uiso 0.391(15) 1 d P A 2
H4BB H 0.5893 0.5195 0.1033 0.084 Uiso 0.391(15) 1 calc PR A 2
H4BC H 0.5966 0.4876 0.1459 0.084 Uiso 0.391(15) 1 calc PR A 2
C5BB C 0.6148(13) 0.4160(13) 0.1170(10) 0.077(9) Uiso 0.391(15) 1 d P A 2
H5BD H 0.5811 0.4146 0.1039 0.115 Uiso 0.391(15) 1 calc PR A 2
H5BE H 0.6112 0.4224 0.1473 0.115 Uiso 0.391(15) 1 calc PR A 2
H5BF H 0.6323 0.3835 0.1127 0.115 Uiso 0.391(15) 1 calc PR A 2
C6BB C 0.6518(8) 0.4773(10) 0.0544(7) 0.077(6) Uiso 0.391(15) 1 d P A 2
H6BA H 0.6183 0.4775 0.0410 0.116 Uiso 0.391(15) 1 calc PR A 2
H6BB H 0.6745 0.4544 0.0389 0.116 Uiso 0.391(15) 1 calc PR A 2
H6BC H 0.6660 0.5118 0.0541 0.116 Uiso 0.391(15) 1 calc PR A 2
C7BB C 0.6829(3) 0.5091(3) 0.20428(19) 0.055(5) Uiso 0.391(15) 1 d P A 2
H7BC H 0.6709 0.5392 0.2196 0.083 Uiso 0.391(15) 1 calc PR A 2
H7BD H 0.7151 0.4976 0.2165 0.083 Uiso 0.391(15) 1 calc PR A 2
H7BE H 0.6576 0.4819 0.2065 0.083 Uiso 0.391(15) 1 calc PR A 2
C7B C 1.0091(3) 0.2774(3) 0.50400(19) 0.079(2) Uani 1 1 d R . .
H7BA H 0.9954 0.2954 0.5290 0.094 Uiso 1 1 calc R . .
H7BB H 1.0466 0.2784 0.5053 0.094 Uiso 1 1 calc R . .
C8B C 0.9370(3) 0.3177(3) 0.4674(2) 0.080(2) Uani 1 1 d . . .
H8BA H 0.9326 0.3426 0.4900 0.120 Uiso 1 1 calc R . .
H8BB H 0.9162 0.2876 0.4734 0.120 Uiso 1 1 calc R . .
H8BC H 0.9263 0.3326 0.4405 0.120 Uiso 1 1 calc R . .
C9B C 1.0217(3) 0.3496(3) 0.4579(2) 0.0637(18) Uani 1 1 d . . .
H9BA H 1.0162 0.3731 0.4814 0.096 Uiso 1 1 calc R . .
H9BB H 1.0111 0.3659 0.4315 0.096 Uiso 1 1 calc R . .
H9BC H 1.0578 0.3407 0.4562 0.096 Uiso 1 1 calc R . .
N1A N 0.99181(17) 0.30150(18) 0.36958(13) 0.0434(10) Uani 1 1 d . . .
N2A N 1.02104(18) 0.4147(2) 0.24518(16) 0.0529(12) Uani 1 1 d . . .
N3A N 0.93165(18) 0.4033(2) 0.24532(16) 0.0547(13) Uani 1 1 d . . .
N4A N 0.97002(18) 0.4530(2) 0.19246(16) 0.0532(12) Uani 1 1 d . . .
N5A N 0.78479(17) 0.45685(18) 0.15627(14) 0.0445(10) Uani 1 1 d . . .
N6A N 0.74126(18) 0.39621(17) 0.09479(14) 0.0436(10) Uani 1 1 d . . .
N1B N 0.6911(2) 0.5228(2) 0.15727(16) 0.0546(12) Uani 1 1 d . . .
N2B N 0.6472(2) 0.4606(2) 0.09605(17) 0.0575(13) Uani 1 1 d . . .
N3B N 0.9911(2) 0.3026(2) 0.46472(15) 0.0558(13) Uani 1 1 d . . .
C1G C 1.034(2) 0.3610(17) 0.0444(16) 0.09(2) Uiso 0.12 1 d PD B -2
H1GA H 1.0665 0.3608 0.0280 0.110 Uiso 0.12 1 calc PR B -2
C2G C 1.0118(17) 0.4138(17) 0.0475(15) 0.055(12) Uiso 0.12 1 d PD B -2
H2GA H 1.0237 0.4427 0.0324 0.066 Uiso 0.12 1 calc PR B -2
C3G C 0.9721(17) 0.4138(18) 0.0750(14) 0.050(11) Uiso 0.12 1 d PD B -2
H3GA H 0.9577 0.4451 0.0840 0.060 Uiso 0.12 1 calc PR B -2
C4G C 0.9506(19) 0.3639(17) 0.0915(13) 0.09(2) Uiso 0.12 1 d PD B -2
H4GA H 0.9196 0.3674 0.1096 0.114 Uiso 0.12 1 calc PR B -2
C5G C 0.9980(13) 0.3473(17) 0.1146(11) 0.039(9) Uiso 0.12 1 d PD B -2
C6G C 1.0437(16) 0.354(3) 0.0919(14) 0.10(3) Uiso 0.12 1 d PD B -2
C7G C 1.1391(14) 0.294(2) 0.1676(15) 0.063(15) Uiso 0.12 1 d PD B -2
H7GA H 1.1610 0.2811 0.1445 0.076 Uiso 0.12 1 calc PR B -2
H7GB H 1.1560 0.3237 0.1802 0.076 Uiso 0.12 1 calc PR B -2
C8G C 1.0882(15) 0.310(2) 0.1491(12) 0.076(17) Uiso 0.12 1 d PD B -2
C9G C 1.0459(14) 0.310(2) 0.1757(15) 0.071(18) Uiso 0.12 1 d PD B -2
C10G C 1.0399(19) 0.280(4) 0.216(2) 0.12(3) Uiso 0.12 1 d PD B -2
H10B H 1.0226 0.3011 0.2377 0.148 Uiso 0.12 1 calc PR B -2
H10C H 1.0189 0.2495 0.2109 0.148 Uiso 0.12 1 calc PR B -2
C11G C 1.0918(18) 0.264(3) 0.2319(13) 0.062(17) Uiso 0.12 1 d PD B -2
H11B H 1.0870 0.2339 0.2497 0.074 Uiso 0.12 1 calc PR B -2
H11C H 1.1041 0.2919 0.2506 0.074 Uiso 0.12 1 calc PR B -2
C12G C 1.135(2) 0.253(2) 0.2010(19) 0.11(3) Uiso 0.12 1 d PD B -2
H12A H 1.1672 0.2498 0.2166 0.127 Uiso 0.12 1 calc PR B -2
H12B H 1.1281 0.2194 0.1872 0.127 Uiso 0.12 1 calc PR B -2
C13G C 1.087(2) 0.330(3) 0.1079(13) 0.09(2) Uiso 0.12 1 d PD B -2
H13B H 1.1168 0.3267 0.0906 0.109 Uiso 0.12 1 calc PR B -2
C14G C 1.002(2) 0.331(3) 0.1564(14) 0.08(2) Uiso 0.12 1 d PD B -2
H14B H 0.9728 0.3348 0.1736 0.097 Uiso 0.12 1 calc PR B -2
C15G C 0.9916(17) 0.3284(15) 0.0221(16) 0.047(14) Uiso 0.12 1 d PD B -2
H15A H 0.9854 0.3379 -0.0080 0.056 Uiso 0.12 1 calc PR B -2
C16G C 0.9430(18) 0.3308(14) 0.0507(15) 0.064(15) Uiso 0.12 1 d PD B -2
H16B H 0.9121 0.3410 0.0345 0.077 Uiso 0.12 1 calc PR B -2
C17G C 1.0094(14) 0.2745(15) 0.0281(15) 0.053(12) Uiso 0.12 1 d PD B -2
C18G C 0.9397(14) 0.2774(14) 0.0665(13) 0.036(9) Uiso 0.12 1 d PD B -2
O1G O 1.0509(12) 0.2571(14) 0.0180(12) 0.058(9) Uiso 0.12 1 d PD B -2
O2G O 0.9009(19) 0.262(2) 0.082(2) 0.10(2) Uiso 0.12 1 d PD B -2
N1G N 0.9776(14) 0.2456(12) 0.0530(14) 0.063(12) Uiso 0.12 1 d PD B -2
C19G C 0.9722(16) 0.1921(11) 0.0680(11) 0.046(10) Uiso 0.12 1 d PDU B -2
H19A H 0.9347 0.1890 0.0640 0.055 Uiso 0.12 1 calc PR B -2
C20G C 0.9886(16) 0.1616(17) 0.0286(11) 0.039(9) Uiso 0.12 1 d PDU B -2
H20A H 0.9722 0.1278 0.0283 0.047 Uiso 0.12 1 calc PR B -2
H20B H 0.9791 0.1800 0.0025 0.047 Uiso 0.12 1 calc PR B -2
C21G C 1.0467(16) 0.156(2) 0.0317(19) 0.081(16) Uiso 0.12 1 d PDU B -2
H21A H 1.0627 0.1893 0.0387 0.097 Uiso 0.12 1 calc PR B -2
H21B H 1.0611 0.1436 0.0048 0.097 Uiso 0.12 1 calc PR B -2
C22G C 1.055(2) 0.117(2) 0.0678(19) 0.09(2) Uiso 0.12 1 d PDU B -2
H22A H 1.0403 0.0841 0.0589 0.111 Uiso 0.12 1 calc PR B -2
H22B H 1.0919 0.1120 0.0716 0.111 Uiso 0.12 1 calc PR B -2
C23G C 1.031(3) 0.132(4) 0.1110(14) 0.13(2) Uiso 0.12 1 d PDU B -2
H23A H 1.0300 0.1017 0.1295 0.153 Uiso 0.12 1 calc PR B -2
H23B H 1.0532 0.1578 0.1248 0.153 Uiso 0.12 1 calc PR B -2
C24G C 0.977(3) 0.154(3) 0.1049(19) 0.101(19) Uiso 0.12 1 d PDU B -2
H24A H 0.9667 0.1706 0.1313 0.122 Uiso 0.12 1 calc PR B -2
H24B H 0.9536 0.1251 0.0998 0.122 Uiso 0.12 1 calc PR B -2
N1NA N 1.1651(9) 0.3471(11) 0.2946(7) 0.098(6) Uiso 0.441(13) 1 d P C 1
O1NA O 1.2135(6) 0.3256(6) 0.2793(5) 0.075(4) Uiso 0.441(13) 1 d P C 1
O2NA O 1.1682(7) 0.3975(8) 0.2845(6) 0.104(6) Uiso 0.441(13) 1 d P C 1
O3NA O 1.1463(6) 0.3158(7) 0.3161(6) 0.114(6) Uiso 0.441(13) 1 d P C 1
O1A O 1.1897(12) 0.2170(13) 0.3383(10) 0.205(12) Uiso 0.441(13) 1 d P C 1
O1C O 1.2527(11) 0.3765(10) 0.2114(8) 0.178(10) Uiso 0.441(13) 1 d P C 1
O1D O 0.6696(14) 0.6786(14) -0.0926(12) 0.244(15) Uiso 0.441(13) 1 d P C 1
N1NB N 1.1853(6) 0.3628(7) 0.2733(6) 0.095(4) Uiso 0.559(13) 1 d P C 2
O1NB O 1.2010(5) 0.3885(5) 0.2395(5) 0.120(5) Uiso 0.559(13) 1 d P C 2
O2NB O 1.208(2) 0.317(2) 0.2768(17) 0.33(2) Uiso 0.559(13) 1 d P C 2
O3NB O 1.1589(4) 0.3781(6) 0.2948(4) 0.074(3) Uiso 0.559(13) 1 d P C 2
O2A O 1.2922(8) 0.3540(8) 0.1954(7) 0.179(8) Uiso 0.559(13) 1 d P C 2
O2B O 1.1723(7) 0.2535(8) 0.3304(6) 0.150(6) Uiso 0.559(13) 1 d P C 2
N3N N 0.7754(15) 0.5712(16) 0.0496(11) 0.227(14) Uiso 0.59(2) 1 d P D 1
O7N O 0.7596(6) 0.5237(5) 0.0440(4) 0.099(4) Uiso 0.59(2) 1 d P D 1
O8N O 0.7465(15) 0.6047(12) 0.0381(9) 0.229(12) Uiso 0.59(2) 1 d P D 1
O9N O 0.6639(10) 0.5682(11) -0.1769(8) 0.229(13) Uiso 0.59(2) 1 d P D 1
O3A O 0.8612(10) 0.5460(13) 0.2815(8) 0.159(11) Uiso 0.41(2) 1 d P D 2
O3B O 0.7813(10) 0.5265(9) 0.0509(7) 0.108(7) Uiso 0.41(2) 1 d P D 2
N2NA N 0.5284(15) 0.5990(16) 0.3054(14) 0.221(16) Uiso 0.463(14) 1 d P E 1
O4NA O 1.1278(5) 0.2711(6) 0.4051(5) 0.071(4) Uiso 0.463(14) 1 d P E 1
O5NA O 0.5778(9) 0.5865(8) 0.2724(7) 0.126(7) Uiso 0.463(14) 1 d P E 1
O6NA O 0.5038(12) 0.5634(11) 0.2662(10) 0.203(11) Uiso 0.463(14) 1 d P E 1
O5A O 0.6513(16) 0.6609(14) 0.2007(11) 0.233(14) Uiso 0.463(14) 1 d P E 1
O5C O 0.5518(9) 0.5388(9) 0.2134(8) 0.173(10) Uiso 0.463(14) 1 d P E 1
N2NB N 0.5806(10) 0.6184(10) 0.2089(8) 0.148(9) Uiso 0.537(14) 1 d P E 2
O4NB O 0.6069(7) 0.6374(6) 0.2034(5) 0.111(5) Uiso 0.537(14) 1 d P E 2
O5NB O 0.5439(14) 0.5864(11) 0.2519(10) 0.224(12) Uiso 0.537(14) 1 d P E 2
O6NB O 0.5909(12) 0.5993(11) 0.2519(12) 0.210(12) Uiso 0.537(14) 1 d P E 2
O6B O 0.6795(8) 0.6930(8) 0.1932(6) 0.156(7) Uiso 0.537(14) 1 d P E 2
O6D O 1.1216(5) 0.2854(5) 0.4150(4) 0.078(4) Uiso 0.537(14) 1 d P E 2
N5N N 0.4572(8) 0.4936(8) 0.1800(7) 0.129(7) Uiso 0.524(12) 1 d P F 1
O13N O 0.5119(7) 0.4826(7) 0.1554(6) 0.131(6) Uiso 0.524(12) 1 d P F 1
O14N O 0.4690(7) 0.5248(7) 0.2191(6) 0.155(7) Uiso 0.524(12) 1 d P F 1
O15N O 0.4275(11) 0.4698(10) 0.1489(9) 0.203(10) Uiso 0.524(12) 1 d P F 1
N5M N 0.4727(11) 0.4607(11) 0.1354(9) 0.142(9) Uiso 0.476(12) 1 d P F 2
O13M O 0.498(2) 0.516(3) 0.144(2) 0.38(3) Uiso 0.476(12) 1 d P F 2
O14M O 0.4801(7) 0.4372(6) 0.1038(6) 0.111(6) Uiso 0.476(12) 1 d P F 2
O15M O 0.4477(7) 0.4292(6) 0.1078(6) 0.116(6) Uiso 0.476(12) 1 d P F 2
N6M N 0.535(3) 0.614(2) 0.0718(17) 0.25(2) Uiso 0.43(2) 1 d P G 1
O16M O 0.498(2) 0.583(2) 0.0915(16) 0.30(2) Uiso 0.43(2) 1 d P G 1
O17M O 0.578(2) 0.599(2) 0.048(2) 0.32(3) Uiso 0.43(2) 1 d P G 1
O18M O 0.5820(17) 0.6306(11) 0.0770(9) 0.163(11) Uiso 0.43(2) 1 d P G 1
O7A O 0.5419(6) 0.5664(6) 0.0359(4) 0.121(7) Uiso 0.57(2) 1 d P G 2
O7B O 0.6139(12) 0.6363(9) 0.0749(7) 0.180(9) Uiso 0.57(2) 1 d P G 2
O1 O 1.0912(5) 0.2631(5) 0.5876(4) 0.216(5) Uiso 1 1 d . . .
O4 O 0.6439(7) 0.6057(7) -0.1147(6) 0.150(6) Uiso 0.50 1 d P . .
O5 O 0.8214(7) 0.5718(7) 0.2173(6) 0.290(8) Uiso 1 1 d . . .
O6 O 1.1590(6) 0.1975(6) 0.6063(6) 0.247(6) Uiso 1 1 d . . .
O7 O 1.0000 0.2500 0.6250 0.240(6) Uiso 2.00 4 d SP . .
O8 O 0.5823(5) 0.5308(5) -0.0338(4) 0.214(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6A Pd1 N5A 85.51(19) . . ?
N6A Pd1 N2B 94.3(2) . . ?
N5A Pd1 N2B 178.9(2) . . ?
N6A Pd1 N1B 179.6(2) . . ?
N5A Pd1 N1B 94.8(2) . . ?
N2B Pd1 N1B 85.4(2) . . ?
N1A Pd2 N1A 84.9(3) 6_654 . ?
N1A Pd2 N3B 179.5(2) 6_654 . ?
N1A Pd2 N3B 94.7(2) . . ?
N1A Pd2 N3B 94.7(2) 6_654 6_654 ?
N1A Pd2 N3B 179.5(2) . 6_654 ?
N3B Pd2 N3B 85.6(3) . 6_654 ?
N1A C1A C2A 121.8(5) . . ?
C1A C2A C3A 119.6(5) . . ?
C2A C3A C4A 118.5(5) . . ?
C2A C3A C6A 120.1(5) . . ?
C4A C3A C6A 121.3(5) . . ?
C5A C4A C3A 119.1(5) . . ?
N1A C5A C4A 122.8(5) . . ?
N2A C6A N3A 125.0(5) . . ?
N2A C6A C3A 117.8(5) . . ?
N3A C6A C3A 117.2(5) . . ?
N6A C7A C8A 121.8(5) . . ?
C7A C8A C9A 120.3(6) . . ?
C8A C9A C10A 118.2(5) . . ?
C8A C9A C12A 120.7(5) . 12_756 ?
C10A C9A C12A 121.0(5) . 12_756 ?
C11A C10A C9A 118.1(5) . . ?
N6A C11A C10A 122.9(5) . . ?
N4A C12A N2A 125.7(5) . . ?
N4A C12A C9A 117.7(5) . 15_665 ?
N2A C12A C9A 116.7(5) . 15_665 ?
N5A C13A C14A 121.2(6) . . ?
C15A C14A C13A 119.8(6) . . ?
C14A C15A C16A 117.5(5) . . ?
C14A C15A C18A 121.3(5) . . ?
C16A C15A C18A 121.3(5) . . ?
C17A C16A C15A 120.5(6) . . ?
N5A C17A C16A 121.8(6) . . ?
N3A C18A N4A 125.5(5) . . ?
N3A C18A C15A 117.1(5) . . ?
N4A C18A C15A 117.3(5) . . ?
C4B C3B N1B 107.6(8) . . ?
N2B C4B C3B 105.5(9) . . ?
N1B C3BB C4BB 113.7(16) . . ?
C3BB C4BB N2B 110.1(16) . . ?
N3B C7B C7B 108.9(5) . 6_654 ?
C5A N1A C1A 118.1(5) . . ?
C5A N1A Pd2 121.7(4) . . ?
C1A N1A Pd2 119.9(4) . . ?
C6A N2A C12A 114.2(5) . . ?
C18A N3A C6A 114.8(5) . . ?
C12A N4A C18A 114.8(5) . . ?
C13A N5A C17A 119.2(5) . . ?
C13A N5A Pd1 120.4(4) . . ?
C17A N5A Pd1 119.8(4) . . ?
C11A N6A C7A 118.6(5) . . ?
C11A N6A Pd1 120.9(4) . . ?
C7A N6A Pd1 120.1(4) . . ?
C3BB N1B C2B 122.8(10) . . ?
C3BB N1B C1B 84.9(10) . . ?
C2B N1B C1B 109.3(8) . . ?
C3BB N1B C7BB 113.7(10) . . ?
C2B N1B C7BB 18.9(6) . . ?
C1B N1B C7BB 127.2(7) . . ?
C3BB N1B C3B 27.5(8) . . ?
C2B N1B C3B 108.0(7) . . ?
C1B N1B C3B 112.1(7) . . ?
C7BB N1B C3B 93.2(6) . . ?
C3BB N1B C1BB 111.7(12) . . ?
C2B N1B C1BB 81.7(10) . . ?
C1B N1B C1BB 30.9(8) . . ?
C7BB N1B C1BB 100.6(10) . . ?
C3B N1B C1BB 136.4(10) . . ?
C3BB N1B Pd1 110.4(8) . . ?
C2B N1B Pd1 115.2(5) . . ?
C1B N1B Pd1 109.5(6) . . ?
C7BB N1B Pd1 108.8(4) . . ?
C3B N1B Pd1 102.6(5) . . ?
C1BB N1B Pd1 111.4(9) . . ?
C6BB N2B C5B 121.0(13) . . ?
C6BB N2B C4B 81.9(12) . . ?
C5B N2B C4B 118.0(10) . . ?
C6BB N2B C6B 28.9(10) . . ?
C5B N2B C6B 97.3(9) . . ?
C4B N2B C6B 108.4(7) . . ?
C6BB N2B C5BB 132.2(16) . . ?
C5B N2B C5BB 11.3(15) . . ?
C4B N2B C5BB 114.6(14) . . ?
C6B N2B C5BB 108.4(13) . . ?
C6BB N2B C4BB 107.7(13) . . ?
C5B N2B C4BB 97.5(11) . . ?
C4B N2B C4BB 26.8(8) . . ?
C6B N2B C4BB 131.6(10) . . ?
C5BB N2B C4BB 91.3(15) . . ?
C6BB N2B Pd1 111.3(10) . . ?
C5B N2B Pd1 112.9(8) . . ?
C4B N2B Pd1 107.8(5) . . ?
C6B N2B Pd1 112.0(5) . . ?
C5BB N2B Pd1 105.6(12) . . ?
C4BB N2B Pd1 103.8(8) . . ?
C8B N3B C7B 112.2(6) . . ?
C8B N3B C9B 107.8(6) . . ?
C7B N3B C9B 108.7(5) . . ?
C8B N3B Pd2 109.2(4) . . ?
C7B N3B Pd2 106.2(4) . . ?
C9B N3B Pd2 112.8(4) . . ?
C2G C1G C6G 96(4) . . ?
C2G C1G C15G 105(4) . . ?
C6G C1G C15G 120(5) . . ?
C3G C2G C1G 110(5) . . ?
C2G C3G C4G 120(5) . . ?
C5G C4G C3G 96(4) . . ?
C5G C4G C16G 110(4) . . ?
C3G C4G C16G 104(3) . . ?
C14G C5G C6G 117(4) . . ?
C14G C5G C4G 128(2) . . ?
C6G C5G C4G 115(4) . . ?
C5G C6G C13G 117(5) . . ?
C5G C6G C1G 112(5) . . ?
C13G C6G C1G 123(2) . . ?
C12G C7G C8G 114(3) . . ?
C9G C8G C13G 123(3) . . ?
C9G C8G C7G 118(2) . . ?
C13G C8G C7G 118(2) . . ?
C8G C9G C14G 113(4) . . ?
C8G C9G C10G 126(4) . . ?
C14G C9G C10G 119(3) . . ?
C11G C10G C9G 109(3) . . ?
C10G C11G C12G 121(5) . . ?
C7G C12G C11G 110.9(19) . . ?
C8G C13G C6G 121(4) . . ?
C5G C14G C9G 126(4) . . ?
C17G C15G C16G 103(3) . . ?
C17G C15G C1G 104(4) . . ?
C16G C15G C1G 107(4) . . ?
C18G C16G C15G 102(3) . . ?
C18G C16G C4G 105(4) . . ?
C15G C16G C4G 113(4) . . ?
O1G C17G N1G 119(4) . . ?
O1G C17G C15G 127(3) . . ?
N1G C17G C15G 114(3) . . ?
O2G C18G N1G 122(4) . . ?
O2G C18G C16G 121(4) . . ?
N1G C18G C16G 115(3) . . ?
C18G N1G C17G 106(3) . . ?
C18G N1G C19G 114(3) . . ?
C17G N1G C19G 140(3) . . ?
N1G C19G C20G 102(3) . . ?
N1G C19G C24G 148(5) . . ?
C20G C19G C24G 104(4) . . ?
C21G C20G C19G 106(4) . . ?
C20G C21G C22G 104(3) . . ?
C23G C22G C21G 115(4) . . ?
C24G C23G C22G 110(4) . . ?
C23G C24G C19G 114(4) . . ?
O3NA N1NA O2NA 147(3) . . ?
O3NA N1NA O1NA 107(2) . . ?
O2NA N1NA O1NA 104(2) . . ?
O3NB N1NB O1NB 122(2) . . ?
O3NB N1NB O2NB 125(3) . . ?
O1NB N1NB O2NB 113(3) . . ?
O8N N3N O7N 116(4) . . ?
O8N N3N O9N 117(4) . 8_454 ?
O7N N3N O9N 126(4) . 8_454 ?
O4NA N2NA O6NA 148(3) 11_676 . ?
O4NA N2NA O5NA 137(3) 11_676 . ?
O6NA N2NA O5NA 74(2) . . ?
O4NB N2NB O6NB 104(3) . . ?
O5NB O6NB N2NB 85(3) . . ?
O15N N5N O14N 158(2) . . ?
O15N N5N O13N 94.3(18) . . ?
O14N N5N O13N 107.4(16) . . ?
O14M N5M O15M 39.8(13) . . ?
O14M N5M O13M 123(3) . . ?
O15M N5M O13M 148(3) . . ?
O15M O14M N5M 81(2) . . ?
O14M O15M N5M 59.0(18) . . ?
O18M N6M O17M 54(4) . . ?
O18M N6M O16M 141(5) . . ?
O17M N6M O16M 128(6) . . ?
O18M O17M N6M 59(4) . . ?
O17M O18M N6M 67(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N6A 2.038(4) . ?
Pd1 N5A 2.039(5) . ?
Pd1 N2B 2.056(5) . ?
Pd1 N1B 2.057(5) . ?
Pd2 N1A 2.032(5) 6_654 ?
Pd2 N1A 2.032(5) . ?
Pd2 N3B 2.068(5) . ?
Pd2 N3B 2.068(5) 6_654 ?
C1A N1A 1.345(7) . ?
C1A C2A 1.376(8) . ?
C2A C3A 1.376(8) . ?
C3A C4A 1.378(8) . ?
C3A C6A 1.487(8) . ?
C4A C5A 1.368(8) . ?
C5A N1A 1.339(7) . ?
C6A N2A 1.323(7) . ?
C6A N3A 1.349(7) . ?
C7A N6A 1.357(7) . ?
C7A C8A 1.360(8) . ?
C8A C9A 1.383(8) . ?
C9A C10A 1.397(8) . ?
C9A C12A 1.483(8) 12_756 ?
C10A C11A 1.393(8) . ?
C11A N6A 1.326(7) . ?
C12A N4A 1.320(7) . ?
C12A N2A 1.342(7) . ?
C12A C9A 1.483(8) 15_665 ?
C13A N5A 1.331(7) . ?
C13A C14A 1.400(8) . ?
C14A C15A 1.378(8) . ?
C15A C16A 1.389(8) . ?
C15A C18A 1.479(8) . ?
C16A C17A 1.358(8) . ?
C17A N5A 1.347(7) . ?
C18A N3A 1.316(7) . ?
C18A N4A 1.330(7) . ?
C1B N1B 1.464(12) . ?
C2B N1B 1.423(11) . ?
C3B C4B 1.501(16) . ?
C3B N1B 1.578(12) . ?
C4B N2B 1.430(12) . ?
C5B N2B 1.409(17) . ?
C6B N2B 1.559(13) . ?
C1BB N1B 1.62(2) . ?
C3BB N1B 1.376(18) . ?
C3BB C4BB 1.43(3) . ?
C4BB N2B 1.64(2) . ?
C5BB N2B 1.60(3) . ?
C6BB N2B 1.40(2) . ?
C7BB N1B 1.548(8) . ?
C7B N3B 1.489(8) . ?
C7B C7B 1.518(15) 6_654 ?
C8B N3B 1.481(9) . ?
C9B N3B 1.491(8) . ?
C1G C2G 1.51(2) . ?
C1G C6G 1.54(2) . ?
C1G C15G 1.58(2) . ?
C2G C3G 1.36(2) . ?
C3G C4G 1.52(2) . ?
C4G C5G 1.512(19) . ?
C4G C16G 1.57(2) . ?
C5G C14G 1.397(19) . ?
C5G C6G 1.41(2) . ?
C6G C13G 1.42(2) . ?
C7G C12G 1.52(2) . ?
C7G C8G 1.526(19) . ?
C8G C9G 1.40(2) . ?
C8G C13G 1.406(19) . ?
C9G C14G 1.416(19) . ?
C9G C10G 1.52(2) . ?
C10G C11G 1.51(2) . ?
C11G C12G 1.53(2) . ?
C15G C17G 1.50(2) . ?
C15G C16G 1.57(2) . ?
C16G C18G 1.49(2) . ?
C17G O1G 1.228(19) . ?
C17G N1G 1.381(19) . ?
C18G O2G 1.21(2) . ?
C18G N1G 1.371(19) . ?
N1G C19G 1.492(19) . ?
C19G C20G 1.548(19) . ?
C19G C24G 1.55(2) . ?
C20G C21G 1.54(2) . ?
C21G C22G 1.56(2) . ?
C22G C23G 1.55(2) . ?
C23G C24G 1.55(2) . ?
N1NA O3NA 1.18(3) . ?
N1NA O2NA 1.37(4) . ?
N1NA O1NA 1.47(3) . ?
N1NB O3NB 1.05(2) . ?
N1NB O1NB 1.33(2) . ?
N1NB O2NB 1.34(6) . ?
N3N O8N 1.22(4) . ?
N3N O7N 1.33(4) . ?
N3N O9N 1.41(4) 8_454 ?
O9N N3N 1.41(4) 7_544 ?
N2NA O4NA 1.41(5) 11_676 ?
N2NA O6NA 1.68(5) . ?
N2NA O5NA 1.70(4) . ?
O4NA N2NA 1.41(5) 16_756 ?
N2NB O4NB 0.87(2) . ?
N2NB O6NB 1.48(4) . ?
O5NB O6NB 1.28(4) . ?
N5N O15N 1.41(3) . ?
N5N O14N 1.52(3) . ?
N5N O13N 1.66(3) . ?
N5M O14M 1.19(3) . ?
N5M O15M 1.37(3) . ?
N5M O13M 1.63(7) . ?
O14M O15M 0.89(2) . ?
N6M O18M 1.31(6) . ?
N6M O17M 1.41(7) . ?
N6M O16M 1.42(6) . ?
O17M O18M 1.24(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C1A C2A C3A 1.1(9) . . . . ?
C1A C2A C3A C4A -1.0(9) . . . . ?
C1A C2A C3A C6A -179.6(6) . . . . ?
C2A C3A C4A C5A 0.6(10) . . . . ?
C6A C3A C4A C5A 179.2(6) . . . . ?
C3A C4A C5A N1A -0.3(10) . . . . ?
C2A C3A C6A N2A -1.8(9) . . . . ?
C4A C3A C6A N2A 179.6(6) . . . . ?
C2A C3A C6A N3A 178.4(6) . . . . ?
C4A C3A C6A N3A -0.2(9) . . . . ?
N6A C7A C8A C9A -0.9(10) . . . . ?
C7A C8A C9A C10A 0.7(10) . . . . ?
C7A C8A C9A C12A -179.5(6) . . . 12_756 ?
C8A C9A C10A C11A 0.0(9) . . . . ?
C12A C9A C10A C11A -179.8(6) 12_756 . . . ?
C9A C10A C11A N6A -0.5(10) . . . . ?
N5A C13A C14A C15A 0.9(11) . . . . ?
C13A C14A C15A C16A -1.9(10) . . . . ?
C13A C14A C15A C18A 179.1(6) . . . . ?
C14A C15A C16A C17A 1.5(10) . . . . ?
C18A C15A C16A C17A -179.5(6) . . . . ?
C15A C16A C17A N5A -0.3(11) . . . . ?
C14A C15A C18A N3A -179.1(6) . . . . ?
C16A C15A C18A N3A 1.9(10) . . . . ?
C14A C15A C18A N4A 0.0(10) . . . . ?
C16A C15A C18A N4A -178.9(6) . . . . ?
N1B C3B C4B N2B 61.9(11) . . . . ?
N1B C3BB C4BB N2B -47(3) . . . . ?
C4A C5A N1A C1A 0.3(9) . . . . ?
C4A C5A N1A Pd2 -172.6(5) . . . . ?
C2A C1A N1A C5A -0.7(9) . . . . ?
C2A C1A N1A Pd2 172.4(5) . . . . ?
N1A Pd2 N1A C5A 88.6(5) 6_654 . . . ?
N3B Pd2 N1A C5A -91.0(5) . . . . ?
N3B Pd2 N1A C5A 138(26) 6_654 . . . ?
N1A Pd2 N1A C1A -84.2(4) 6_654 . . . ?
N3B Pd2 N1A C1A 96.1(4) . . . . ?
N3B Pd2 N1A C1A -34(27) 6_654 . . . ?
N3A C6A N2A C12A -0.2(10) . . . . ?
C3A C6A N2A C12A 179.9(6) . . . . ?
N4A C12A N2A C6A -0.8(10) . . . . ?
C9A C12A N2A C6A 179.9(6) 15_665 . . . ?
N4A C18A N3A C6A -0.3(10) . . . . ?
C15A C18A N3A C6A 178.8(6) . . . . ?
N2A C6A N3A C18A 0.7(10) . . . . ?
C3A C6A N3A C18A -179.4(6) . . . . ?
N2A C12A N4A C18A 1.2(10) . . . . ?
C9A C12A N4A C18A -179.5(6) 15_665 . . . ?
N3A C18A N4A C12A -0.6(10) . . . . ?
C15A C18A N4A C12A -179.7(6) . . . . ?
C14A C13A N5A C17A 0.4(10) . . . . ?
C14A C13A N5A Pd1 -171.5(5) . . . . ?
C16A C17A N5A C13A -0.7(10) . . . . ?
C16A C17A N5A Pd1 171.2(5) . . . . ?
N6A Pd1 N5A C13A 83.2(5) . . . . ?
N2B Pd1 N5A C13A 162(11) . . . . ?
N1B Pd1 N5A C13A -96.9(5) . . . . ?
N6A Pd1 N5A C17A -88.5(5) . . . . ?
N2B Pd1 N5A C17A -10(12) . . . . ?
N1B Pd1 N5A C17A 91.3(5) . . . . ?
C10A C11A N6A C7A 0.4(9) . . . . ?
C10A C11A N6A Pd1 173.0(5) . . . . ?
C8A C7A N6A C11A 0.4(9) . . . . ?
C8A C7A N6A Pd1 -172.3(5) . . . . ?
N5A Pd1 N6A C11A -84.2(5) . . . . ?
N2B Pd1 N6A C11A 96.9(5) . . . . ?
N1B Pd1 N6A C11A 122(31) . . . . ?
N5A Pd1 N6A C7A 88.3(5) . . . . ?
N2B Pd1 N6A C7A -90.6(5) . . . . ?
N1B Pd1 N6A C7A -65(31) . . . . ?
C4BB C3BB N1B C2B -103.8(19) . . . . ?
C4BB C3BB N1B C1B 146(2) . . . . ?
C4BB C3BB N1B C7BB -85.0(19) . . . . ?
C4BB C3BB N1B C3B -40.3(18) . . . . ?
C4BB C3BB N1B C1BB 162(2) . . . . ?
C4BB C3BB N1B Pd1 38(2) . . . . ?
C4B C3B N1B C3BB 66.5(19) . . . . ?
C4B C3B N1B C2B -165.7(9) . . . . ?
C4B C3B N1B C1B 73.8(11) . . . . ?
C4B C3B N1B C7BB -153.7(9) . . . . ?
C4B C3B N1B C1BB 97.4(16) . . . . ?
C4B C3B N1B Pd1 -43.6(9) . . . . ?
N6A Pd1 N1B C3BB -39(31) . . . . ?
N5A Pd1 N1B C3BB 167.6(10) . . . . ?
N2B Pd1 N1B C3BB -13.5(10) . . . . ?
N6A Pd1 N1B C2B 106(31) . . . . ?
N5A Pd1 N1B C2B -47.9(7) . . . . ?
N2B Pd1 N1B C2B 131.0(7) . . . . ?
N6A Pd1 N1B C1B -130(34) . . . . ?
N5A Pd1 N1B C1B 75.8(7) . . . . ?
N2B Pd1 N1B C1B -105.3(7) . . . . ?
N6A Pd1 N1B C7BB 87(31) . . . . ?
N5A Pd1 N1B C7BB -67.1(4) . . . . ?
N2B Pd1 N1B C7BB 111.8(4) . . . . ?
N6A Pd1 N1B C3B -11(31) . . . . ?
N5A Pd1 N1B C3B -164.9(5) . . . . ?
N2B Pd1 N1B C3B 14.0(5) . . . . ?
N6A Pd1 N1B C1BB -163(100) . . . . ?
N5A Pd1 N1B C1BB 42.8(11) . . . . ?
N2B Pd1 N1B C1BB -138.3(11) . . . . ?
C3B C4B N2B C6BB -157.2(14) . . . . ?
C3B C4B N2B C5B 82.0(12) . . . . ?
C3B C4B N2B C6B -168.8(9) . . . . ?
C3B C4B N2B C5BB 69.9(16) . . . . ?
C3B C4B N2B C4BB 38.2(19) . . . . ?
C3B C4B N2B Pd1 -47.3(10) . . . . ?
C3BB C4BB N2B C6BB -87(2) . . . . ?
C3BB C4BB N2B C5B 147.1(18) . . . . ?
C3BB C4BB N2B C4B -71(2) . . . . ?
C3BB C4BB N2B C6B -106.0(19) . . . . ?
C3BB C4BB N2B C5BB 138(2) . . . . ?
C3BB C4BB N2B Pd1 31(2) . . . . ?
N6A Pd1 N2B C6BB -73.9(12) . . . . ?
N5A Pd1 N2B C6BB -152(11) . . . . ?
N1B Pd1 N2B C6BB 106.2(12) . . . . ?
N6A Pd1 N2B C5B 65.9(8) . . . . ?
N5A Pd1 N2B C5B -13(12) . . . . ?
N1B Pd1 N2B C5B -113.9(8) . . . . ?
N6A Pd1 N2B C4B -162.0(7) . . . . ?
N5A Pd1 N2B C4B 119(11) . . . . ?
N1B Pd1 N2B C4B 18.2(7) . . . . ?
N6A Pd1 N2B C6B -42.8(6) . . . . ?
N5A Pd1 N2B C6B -121(11) . . . . ?
N1B Pd1 N2B C6B 137.4(6) . . . . ?
N6A Pd1 N2B C5BB 75.1(13) . . . . ?
N5A Pd1 N2B C5BB -3(12) . . . . ?
N1B Pd1 N2B C5BB -104.8(13) . . . . ?
N6A Pd1 N2B C4BB 170.4(9) . . . . ?
N5A Pd1 N2B C4BB 92(12) . . . . ?
N1B Pd1 N2B C4BB -9.4(9) . . . . ?
C7B C7B N3B C8B 78.7(9) 6_654 . . . ?
C7B C7B N3B C9B -162.1(7) 6_654 . . . ?
C7B C7B N3B Pd2 -40.5(8) 6_654 . . . ?
N1A Pd2 N3B C8B 24(27) 6_654 . . . ?
N1A Pd2 N3B C8B 73.6(5) . . . . ?
N3B Pd2 N3B C8B -106.8(5) 6_654 . . . ?
N1A Pd2 N3B C7B 145(26) 6_654 . . . ?
N1A Pd2 N3B C7B -165.2(4) . . . . ?
N3B Pd2 N3B C7B 14.4(3) 6_654 . . . ?
N1A Pd2 N3B C9B -96(27) 6_654 . . . ?
N1A Pd2 N3B C9B -46.3(5) . . . . ?
N3B Pd2 N3B C9B 133.3(5) 6_654 . . . ?
C6G C1G C2G C3G -55(5) . . . . ?
C15G C1G C2G C3G 68(5) . . . . ?
C1G C2G C3G C4G -11(6) . . . . ?
C2G C3G C4G C5G 64(5) . . . . ?
C2G C3G C4G C16G -49(6) . . . . ?
C3G C4G C5G C14G 129(6) . . . . ?
C16G C4G C5G C14G -124(6) . . . . ?
C3G C4G C5G C6G -44(5) . . . . ?
C16G C4G C5G C6G 64(6) . . . . ?
C14G C5G C6G C13G 20(9) . . . . ?
C4G C5G C6G C13G -167(5) . . . . ?
C14G C5G C6G C1G 168(5) . . . . ?
C4G C5G C6G C1G -19(7) . . . . ?
C2G C1G C6G C5G 72(6) . . . . ?
C15G C1G C6G C5G -38(7) . . . . ?
C2G C1G C6G C13G -142(6) . . . . ?
C15G C1G C6G C13G 108(7) . . . . ?
C12G C7G C8G C9G 34(9) . . . . ?
C12G C7G C8G C13G -153(6) . . . . ?
C13G C8G C9G C14G 1(10) . . . . ?
C7G C8G C9G C14G 174(6) . . . . ?
C13G C8G C9G C10G 166(8) . . . . ?
C7G C8G C9G C10G -22(11) . . . . ?
C8G C9G C10G C11G 20(12) . . . . ?
C14G C9G C10G C11G -177(7) . . . . ?
C9G C10G C11G C12G -33(10) . . . . ?
C8G C7G C12G C11G -45(7) . . . . ?
C10G C11G C12G C7G 48(8) . . . . ?
C9G C8G C13G C6G 4(11) . . . . ?
C7G C8G C13G C6G -168(6) . . . . ?
C5G C6G C13G C8G -15(10) . . . . ?
C1G C6G C13G C8G -160(6) . . . . ?
C6G C5G C14G C9G -16(11) . . . . ?
C4G C5G C14G C9G 172(6) . . . . ?
C8G C9G C14G C5G 5(11) . . . . ?
C10G C9G C14G C5G -161(8) . . . . ?
C2G C1G C15G C17G -168(4) . . . . ?
C6G C1G C15G C17G -62(5) . . . . ?
C2G C1G C15G C16G -60(5) . . . . ?
C6G C1G C15G C16G 46(5) . . . . ?
C17G C15G C16G C18G -3(5) . . . . ?
C1G C15G C16G C18G -111(4) . . . . ?
C17G C15G C16G C4G 109(4) . . . . ?
C1G C15G C16G C4G 0(5) . . . . ?
C5G C4G C16G C18G 59(4) . . . . ?
C3G C4G C16G C18G 161(3) . . . . ?
C5G C4G C16G C15G -51(4) . . . . ?
C3G C4G C16G C15G 51(5) . . . . ?
C16G C15G C17G O1G -166(5) . . . . ?
C1G C15G C17G O1G -55(7) . . . . ?
C16G C15G C17G N1G 4(6) . . . . ?
C1G C15G C17G N1G 115(5) . . . . ?
C15G C16G C18G O2G -164(6) . . . . ?
C4G C16G C18G O2G 78(6) . . . . ?
C15G C16G C18G N1G 1(6) . . . . ?
C4G C16G C18G N1G -117(4) . . . . ?
O2G C18G N1G C17G 166(6) . . . . ?
C16G C18G N1G C17G 1(6) . . . . ?
O2G C18G N1G C19G -13(8) . . . . ?
C16G C18G N1G C19G -178(4) . . . . ?
O1G C17G N1G C18G 168(5) . . . . ?
C15G C17G N1G C18G -3(6) . . . . ?
O1G C17G N1G C19G -14(9) . . . . ?
C15G C17G N1G C19G 175(6) . . . . ?
C18G N1G C19G C20G 140(4) . . . . ?
C17G N1G C19G C20G -38(8) . . . . ?
C18G N1G C19G C24G -76(8) . . . . ?
C17G N1G C19G C24G 106(8) . . . . ?
N1G C19G C20G C21G 87(4) . . . . ?
C24G C19G C20G C21G -74(4) . . . . ?
C19G C20G C21G C22G 72(4) . . . . ?
C20G C21G C22G C23G -58(7) . . . . ?
C21G C22G C23G C24G 44(10) . . . . ?
C22G C23G C24G C19G -44(10) . . . . ?
N1G C19G C24G C23G -84(9) . . . . ?
C20G C19G C24G C23G 59(7) . . . . ?
O4NB N2NB O6NB O5NB 166(3) . . . . ?
O13M N5M O14M O15M -143(4) . . . . ?
O13M N5M O15M O14M 71(6) . . . . ?
O16M N6M O17M O18M -131(7) . . . . ?
O16M N6M O18M O17M 108(9) . . . . ?
