#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:01:59 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178930 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/59/4115956.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_4115956
loop_
_publ_author_name
'Shu-Yan Yu'
'Takahiro Kusukawa'
'Kumar Biradha'
'Makoto Fujita'
_publ_section_title
;
 Hydrophobic Assembling of a Coordination Nanobowl into a Dimeric Capsule
 Which Can Accommodate up to Six Large Organic Molecules
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2665
_journal_page_last               2666
_journal_paper_doi               10.1021/ja994014k
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C120 H124 N48 O36 Pd6'
_chemical_formula_weight         3453.07
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.673(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.579(3)
_cell_length_b                   20.880(4)
_cell_length_c                   40.705(8)
_cell_measurement_temperature    193(2)
_cell_volume                     16169(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.558
_diffrn_measured_fraction_theta_max 0.558
_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  0.1883
_diffrn_reflns_av_sigmaI/netI    0.3600
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            27537
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  0.8977
_exptl_absorpt_correction_T_min  0.8669
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2230
_refine_ls_number_reflns         21462
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.3558
_refine_ls_R_factor_gt           0.1127
_refine_ls_shift/su_max          3.323
_refine_ls_shift/su_mean         0.559
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.3239
_reflns_number_gt                5092
_reflns_number_total             21462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja994014k_1.cif
_cod_data_source_block           bk66
_cod_database_code               4115956
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.05907(10) 0.44612(8) 0.39200(4) 0.0658(6) Uani 1 1 d .
Pd2 Pd -0.28609(12) 0.17567(10) 0.22230(4) 0.0853(7) Uani 1 1 d .
Pd3 Pd 0.27534(10) 0.01832(10) 0.29419(4) 0.0756(6) Uani 1 1 d .
Pd4 Pd 0.23393(12) 0.35699(11) 0.55474(5) 0.0955(7) Uani 1 1 d D
Pd5 Pd -0.38024(12) -0.14159(11) 0.25419(4) 0.0892(7) Uani 1 1 d .
Pd6 Pd -0.44378(15) 0.31155(19) 0.46329(6) 0.1453(11) Uani 1 1 d .
C11A C -0.3942(16) 0.0350(16) 0.3496(5) 0.130(11) Uani 1 1 d U
C13A C -0.3594(14) 0.1323(15) 0.3415(6) 0.106(8) Uani 1 1 d U
C12A C -0.4033(15) 0.1124(16) 0.3882(5) 0.115(9) Uani 1 1 d U
N11A N -0.4087(10) 0.0499(12) 0.3790(4) 0.102(6) Uani 1 1 d U
N12A N -0.3726(13) 0.1547(11) 0.3705(5) 0.129(8) Uani 1 1 d U
N13A N -0.3677(11) 0.0742(12) 0.3297(4) 0.108(7) Uani 1 1 d U
N21A N -0.3943(9) -0.1123(11) 0.3008(4) 0.085(6) Uani 1 1 d U
C21A C -0.4007(13) -0.0305(14) 0.3399(5) 0.102(8) Uani 1 1 d U
C22A C -0.3883(11) -0.0541(13) 0.3102(5) 0.079(7) Uani 1 1 d U
H22A H -0.3739 -0.0243 0.2956 0.095 Uiso 1 1 calc R
C23A C -0.4205(17) -0.1630(17) 0.3172(7) 0.158(14) Uani 1 1 d U
H23A H -0.4313 -0.2040 0.3072 0.190 Uiso 1 1 calc R
C24A C -0.4294(16) -0.1474(17) 0.3503(7) 0.141(11) Uani 1 1 d U
H24A H -0.4412 -0.1792 0.3648 0.170 Uiso 1 1 calc R
C25A C -0.4200(15) -0.0834(17) 0.3603(6) 0.128(9) Uani 1 1 d U
H25A H -0.4266 -0.0727 0.3820 0.154 Uiso 1 1 calc R
N31A N -0.4398(12) 0.2208(15) 0.4535(5) 0.148(9) Uani 1 1 d U
C31A C -0.4200(13) 0.1302(16) 0.4189(5) 0.110(8) Uani 1 1 d U
C32A C -0.4200(17) 0.1980(17) 0.4250(6) 0.145(11) Uani 1 1 d U
H32A H -0.4066 0.2271 0.4097 0.174 Uiso 1 1 calc R
C33A C -0.4571(18) 0.181(2) 0.4734(9) 0.189(17) Uani 1 1 d U
H33A H -0.4719 0.1995 0.4919 0.226 Uiso 1 1 calc R
C34A C -0.458(2) 0.108(2) 0.4720(7) 0.206(16) Uani 1 1 d U
H34A H -0.4732 0.0805 0.4874 0.247 Uiso 1 1 calc R
C35A C -0.429(2) 0.0857(18) 0.4410(6) 0.184(13) Uani 1 1 d U
H35A H -0.4188 0.0420 0.4380 0.221 Uiso 1 1 calc R
N41A N -0.2980(10) 0.2072(11) 0.2677(4) 0.082(6) Uani 1 1 d U
C41A C -0.3386(12) 0.1835(13) 0.3185(5) 0.081(6) Uani 1 1 d U
C42A C -0.3233(18) 0.1585(13) 0.2864(5) 0.126(12) Uani 1 1 d U
H42A H -0.3297 0.1151 0.2793 0.151 Uiso 1 1 calc R
C43A C -0.2961(12) 0.2684(12) 0.2771(5) 0.088(7) Uani 1 1 d U
H43A H -0.2864 0.2977 0.2609 0.106 Uiso 1 1 calc R
C44A C -0.3058(14) 0.2964(14) 0.3062(6) 0.104(8) Uani 1 1 d U
H44A H -0.2987 0.3404 0.3118 0.125 Uiso 1 1 calc R
C45A C -0.3285(14) 0.2483(15) 0.3269(6) 0.111(8) Uani 1 1 d U
H45A H -0.3373 0.2619 0.3478 0.133 Uiso 1 1 calc R
N11B N -0.0029(9) 0.0029(9) 0.2878(4) 0.062(4) Uani 1 1 d U
N12B N -0.1215(9) -0.0249(10) 0.2774(4) 0.072(5) Uani 1 1 d U
N13B N -0.0327(11) -0.1047(8) 0.2971(3) 0.068(4) Uani 1 1 d U
C11B C 0.0126(12) -0.0601(12) 0.2969(4) 0.064(5) Uani 1 1 d U
C12B C -0.0715(11) 0.0140(11) 0.2788(4) 0.051(4) Uani 1 1 d U
C13B C -0.1020(12) -0.0903(11) 0.2870(4) 0.059(4) Uani 1 1 d U
N21B N 0.2039(10) -0.0411(9) 0.3051(4) 0.074(5) Uani 1 1 d U
C21B C 0.0848(13) -0.0790(11) 0.3044(4) 0.063(5) Uani 1 1 d U
C22B C 0.1389(12) -0.0359(10) 0.2998(4) 0.056(5) Uani 1 1 d U
H22B H 0.1216 0.0046 0.2908 0.067 Uiso 1 1 calc R
C23B C 0.2323(12) -0.1031(12) 0.3192(4) 0.080(7) Uani 1 1 d U
H23B H 0.2812 -0.1119 0.3243 0.096 Uiso 1 1 calc R
C24B C 0.1821(15) -0.1497(13) 0.3249(6) 0.100(8) Uani 1 1 d U
H24B H 0.1972 -0.1914 0.3328 0.120 Uiso 1 1 calc R
C25B C 0.1155(12) -0.1344(11) 0.3192(4) 0.066(5) Uani 1 1 d U
H25B H 0.0853 -0.1646 0.3260 0.079 Uiso 1 1 calc R
N31B N -0.1858(11) 0.1570(9) 0.2426(4) 0.074(5) Uani 1 1 d U
C31B C -0.0930(14) 0.0820(12) 0.2683(5) 0.074(6) Uani 1 1 d U
C32B C -0.1657(13) 0.0984(11) 0.2548(5) 0.071(6) Uani 1 1 d U
H32B H -0.2006 0.0666 0.2544 0.085 Uiso 1 1 calc R
C33B C -0.1399(14) 0.2021(12) 0.2456(5) 0.078(7) Uani 1 1 d U
H33B H -0.1552 0.2449 0.2404 0.094 Uiso 1 1 calc R
C34B C -0.0698(15) 0.1898(12) 0.2559(6) 0.096(8) Uani 1 1 d U
H34B H -0.0358 0.2214 0.2543 0.116 Uiso 1 1 calc R
C35B C -0.0489(15) 0.1276(13) 0.2694(6) 0.104(8) Uani 1 1 d U
H35B H -0.0007 0.1199 0.2795 0.125 Uiso 1 1 calc R
N41B N -0.2778(10) -0.1637(8) 0.2736(3) 0.066(5) Uani 1 1 d U
C41B C -0.1532(14) -0.1374(12) 0.2877(5) 0.079(6) Uani 1 1 d U
C42B C -0.2262(13) -0.1219(11) 0.2751(5) 0.070(6) Uani 1 1 d U
H42B H -0.2382 -0.0795 0.2675 0.084 Uiso 1 1 calc R
C43B C -0.2625(13) -0.2240(10) 0.2871(5) 0.072(6) Uani 1 1 d U
H43B H -0.2988 -0.2542 0.2872 0.087 Uiso 1 1 calc R
C44B C -0.1903(15) -0.2397(14) 0.3010(6) 0.111(9) Uani 1 1 d U
H44B H -0.1795 -0.2800 0.3118 0.134 Uiso 1 1 calc R
C45B C -0.1356(14) -0.1989(12) 0.2994(5) 0.085(7) Uani 1 1 d U
H45B H -0.0880 -0.2124 0.3061 0.102 Uiso 1 1 calc R
N11C N -0.0434(11) 0.3329(9) 0.4911(4) 0.079(6) Uani 1 1 d U
N12C N -0.1054(11) 0.3069(8) 0.5321(4) 0.075(5) Uani 1 1 d U
N13C N -0.1682(12) 0.3378(11) 0.4769(5) 0.099(7) Uani 1 1 d U
C11C C -0.1065(15) 0.3440(10) 0.4703(6) 0.073(6) Uani 1 1 d U
C12C C -0.0454(13) 0.3145(10) 0.5221(5) 0.071(6) Uani 1 1 d U
C13C C -0.1639(15) 0.3172(12) 0.5089(6) 0.085(7) Uani 1 1 d U
N21C N -0.0326(9) 0.4166(8) 0.3977(3) 0.064(5) Uani 1 1 d U
C21C C -0.1010(14) 0.3732(10) 0.4356(5) 0.067(6) Uani 1 1 d U
C22C C -0.0375(13) 0.3892(10) 0.4303(5) 0.066(6) Uani 1 1 d U
H22C H 0.0039 0.3827 0.4477 0.080 Uiso 1 1 calc R
C23C C -0.0932(13) 0.4180(12) 0.3740(5) 0.081(8) Uani 1 1 d U
H23C H -0.0926 0.4359 0.3526 0.097 Uiso 1 1 calc R
C24C C -0.1570(13) 0.3949(12) 0.3787(6) 0.090(8) Uani 1 1 d U
H24C H -0.1987 0.3944 0.3611 0.108 Uiso 1 1 calc R
C25C C -0.1553(12) 0.3734(12) 0.4102(6) 0.086(8) Uani 1 1 d U
H25C H -0.1979 0.3568 0.4141 0.104 Uiso 1 1 calc R
N31C N 0.1460(10) 0.3192(8) 0.5627(4) 0.070(5) Uani 1 1 d U
C31C C 0.0200(13) 0.3047(10) 0.5470(5) 0.071(6) Uani 1 1 d U
C32C C 0.0883(13) 0.3229(9) 0.5409(5) 0.070(6) Uani 1 1 d U
H32C H 0.0893 0.3385 0.5191 0.084 Uiso 1 1 calc R
C33C C 0.1493(14) 0.2862(11) 0.5941(5) 0.088(7) Uani 1 1 d U
H33C H 0.1928 0.2729 0.6083 0.105 Uiso 1 1 calc R
C34C C 0.0838(15) 0.2743(11) 0.6028(5) 0.093(8) Uani 1 1 d U
H34C H 0.0834 0.2644 0.6255 0.112 Uiso 1 1 calc R
C35C C 0.0209(14) 0.2771(10) 0.5786(5) 0.081(7) Uani 1 1 d U
H35C H -0.0210 0.2606 0.5833 0.097 Uiso 1 1 calc R
N41C N -0.3590(14) 0.3059(12) 0.4995(6) 0.124(8) Uani 1 1 d U
C41C C -0.2323(15) 0.3097(11) 0.5177(6) 0.080(6) Uani 1 1 d U
C42C C -0.2901(15) 0.3143(11) 0.4935(6) 0.089(7) Uani 1 1 d U
H42C H -0.2861 0.3235 0.4712 0.107 Uiso 1 1 calc R
C43C C -0.3614(15) 0.296(2) 0.5305(9) 0.182(17) Uani 1 1 d U
H43C H -0.4046 0.2999 0.5371 0.218 Uiso 1 1 calc R
C44C C -0.2958(14) 0.2764(14) 0.5563(7) 0.112(9) Uani 1 1 d U
H44C H -0.2989 0.2533 0.5760 0.134 Uiso 1 1 calc R
C45C C -0.2313(13) 0.2929(13) 0.5507(6) 0.098(9) Uani 1 1 d U
H45C H -0.1894 0.2927 0.5682 0.117 Uiso 1 1 calc R
Q13 C 0.1424(14) 0.1047(10) -0.0265(4) 0.085(5) Uani 1 1 d U
N11D N 0.2268(10) 0.1724(8) 0.3906(4) 0.067(5) Uani 1 1 d U
N12D N 0.2126(10) 0.2315(8) 0.4372(4) 0.074(6) Uani 1 1 d U
N13D N 0.3032(10) 0.1497(8) 0.4444(4) 0.071(6) Uani 1 1 d U
C11D C 0.2775(11) 0.1419(9) 0.4100(4) 0.055(5) Uani 1 1 d U
C12D C 0.1962(11) 0.2193(9) 0.4047(4) 0.053(5) Uani 1 1 d U
C13D C 0.2658(14) 0.1963(10) 0.4556(4) 0.074(8) Uani 1 1 d U
N21D N 0.3230(9) 0.0351(8) 0.3428(4) 0.061(5) Uani 1 1 d U
C21D C 0.3085(12) 0.0920(9) 0.3939(4) 0.061(6) Uani 1 1 d U
C22D C 0.2870(11) 0.0790(9) 0.3597(4) 0.059(6) Uani 1 1 d U
H22D H 0.2466 0.1004 0.3468 0.071 Uiso 1 1 calc R
C23D C 0.3764(12) 0.0042(9) 0.3612(5) 0.064(6) Uani 1 1 d U
H23D H 0.3958 -0.0296 0.3507 0.077 Uiso 1 1 calc R
C24D C 0.4075(14) 0.0170(11) 0.3952(5) 0.103(9) Uani 1 1 d U
H24D H 0.4481 -0.0051 0.4073 0.124 Uiso 1 1 calc R
C25D C 0.3733(14) 0.0664(14) 0.4106(5) 0.115(11) Uani 1 1 d U
H25D H 0.3955 0.0818 0.4324 0.137 Uiso 1 1 calc R
N31D N 0.0788(9) 0.3605(8) 0.3748(4) 0.062(5) Uani 1 1 d U
C31D C 0.1483(12) 0.2602(11) 0.3823(4) 0.072(7) Uani 1 1 d U
C32D C 0.1235(14) 0.3160(11) 0.3943(4) 0.095(9) Uani 1 1 d U
H32D H 0.1385 0.3243 0.4178 0.114 Uiso 1 1 calc R
C33D C 0.0560(16) 0.3468(12) 0.3425(4) 0.127(12) Uani 1 1 d U
H33D H 0.0269 0.3764 0.3279 0.152 Uiso 1 1 calc R
C34D C 0.0747(12) 0.2876(12) 0.3291(5) 0.091(9) Uani 1 1 d U
H34D H 0.0569 0.2789 0.3057 0.110 Uiso 1 1 calc R
C35D C 0.1159(12) 0.2443(10) 0.3480(5) 0.074(7) Uani 1 1 d U
H35D H 0.1236 0.2037 0.3390 0.089 Uiso 1 1 calc R
N41D N 0.2686(11) 0.2728(8) 0.5386(4) 0.095(7) Uani 1 1 d U
C41D C 0.2826(15) 0.2070(10) 0.4933(5) 0.086(9) Uani 1 1 d U
C42D C 0.2526(13) 0.2602(10) 0.5068(5) 0.078(7) Uani 1 1 d U
H42D H 0.2200 0.2870 0.4919 0.094 Uiso 1 1 calc R
C43D C 0.3129(14) 0.2401(16) 0.5603(6) 0.120(11) Uani 1 1 d U
H43D H 0.3311 0.2563 0.5824 0.144 Uiso 1 1 calc R
C44D C 0.3344(15) 0.1805(13) 0.5511(5) 0.108(9) Uani 1 1 d U
H44D H 0.3558 0.1510 0.5682 0.130 Uiso 1 1 calc R
C45D C 0.3245(14) 0.1621(13) 0.5149(5) 0.100(9) Uani 1 1 d U
H45D H 0.3440 0.1248 0.5073 0.120 Uiso 1 1 calc R
N1A N 0.1512(10) 0.4822(11) 0.3874(5) 0.079(6) Uani 1 1 d U
H1A1 H 0.187(11) 0.460(9) 0.401(4) 0.095 Uiso 1 1 calc .
H1A2 H 0.155(10) 0.476(9) 0.366(4) 0.095 Uiso 1 1 calc .
N2A N 0.0430(12) 0.5331(10) 0.4100(5) 0.080(6) Uani 1 1 d U
H2A1 H 0.002(13) 0.550(10) 0.397(4) 0.097 Uiso 1 1 calc .
H2A2 H 0.039(11) 0.529(10) 0.432(5) 0.097 Uiso 1 1 calc .
C1A C 0.161(2) 0.552(2) 0.3958(12) 0.166(13) Uani 1 1 d U
H1A3 H 0.21(2) 0.558(16) 0.413(7) 0.199 Uiso 1 1 calc .
H1A4 H 0.164(18) 0.576(17) 0.375(7) 0.199 Uiso 1 1 calc .
C2A C 0.101(3) 0.5775(14) 0.4091(10) 0.147(13) Uani 1 1 d U
H2A3 H 0.081(16) 0.615(15) 0.395(6) 0.176 Uiso 1 1 calc .
H2A4 H 0.120(15) 0.593(14) 0.432(6) 0.176 Uiso 1 1 calc .
N1B N -0.2748(14) 0.1469(14) 0.1751(6) 0.125(8) Uani 1 1 d U
H1B1 H -0.236(14) 0.166(13) 0.170(5) 0.150 Uiso 1 1 calc .
H1B2 H -0.270(14) 0.103(12) 0.174(5) 0.150 Uiso 1 1 calc .
N2B N -0.3866(13) 0.1966(13) 0.1985(7) 0.117(7) Uani 1 1 d U
H2B1 H -0.416(15) 0.184(12) 0.212(5) 0.141 Uiso 1 1 calc .
H2B2 H -0.391(13) 0.240(12) 0.196(5) 0.141 Uiso 1 1 calc .
C1B C -0.339(3) 0.1684(19) 0.1521(8) 0.177(13) Uani 1 1 d U
H1B3 H -0.346(18) 0.143(17) 0.131(7) 0.213 Uiso 1 1 calc .
H1B4 H -0.333(19) 0.214(16) 0.146(7) 0.213 Uiso 1 1 calc .
C2B C -0.409(3) 0.164(4) 0.1644(11) 0.33(4) Uani 1 1 d U
H2B3 H -0.45(4) 0.19(3) 0.149(14) 0.398 Uiso 1 1 calc .
H2B4 H -0.42(4) 0.12(3) 0.167(16) 0.398 Uiso 1 1 calc .
N1C N 0.348(2) 0.077(2) 0.2791(7) 0.210(15) Uani 1 1 d U
H1C1 H 0.36(2) 0.11(2) 0.294(9) 0.252 Uiso 1 1 calc .
H1C2 H 0.39(2) 0.05(2) 0.279(9) 0.252 Uiso 1 1 calc .
N2C N 0.2257(12) 0.0051(19) 0.2433(7) 0.155(10) Uani 1 1 d U
H2C1 H 0.216(18) -0.037(14) 0.238(7) 0.186 Uiso 1 1 calc .
H2C2 H 0.185(18) 0.029(15) 0.237(6) 0.186 Uiso 1 1 calc .
C1C C 0.316(3) 0.100(3) 0.2444(10) 0.26(2) Uani 1 1 d U
H1C3 H 0.35(3) 0.12(2) 0.233(10) 0.315 Uiso 1 1 calc .
H1C4 H 0.28(3) 0.13(2) 0.244(11) 0.315 Uiso 1 1 calc .
C2C C 0.2852(18) 0.031(3) 0.2291(8) 0.209(16) Uani 1 1 d U
H2C3 H 0.27(2) 0.035(18) 0.204(8) 0.251 Uiso 1 1 calc .
H2C4 H 0.32(2) 0.00(2) 0.234(9) 0.251 Uiso 1 1 calc .
N1D N 0.2069(12) 0.4471(14) 0.5674(7) 0.132(8) Uani 1 1 d U
H1D1 H 0.159(15) 0.452(13) 0.560(6) 0.159 Uiso 1 1 calc .
H1D2 H 0.218(15) 0.450(13) 0.591(6) 0.159 Uiso 1 1 calc .
N2D N 0.3225(17) 0.405(3) 0.5488(9) 0.232(15) Uani 1 1 d U
H2D1 H 0.36(2) 0.39(2) 0.562(10) 0.279 Uiso 1 1 calc .
H2D2 H 0.33(2) 0.40(2) 0.527(9) 0.279 Uiso 1 1 calc .
C1D C 0.238(8) 0.4948(10) 0.555(5) 0.83(7) Uani 1 1 d DU
H1D3 H 0.23(10) 0.54(8) 0.57(4) 1.001 Uiso 1 1 calc .
H1D4 H 0.22(13) 0.50(9) 0.53(4) 1.001 Uiso 1 1 calc .
C2D C 0.319(5) 0.481(4) 0.560(3) 0.64(6) Uani 1 1 d U
H2D3 H 0.35(9) 0.49(7) 0.58(3) 0.763 Uiso 1 1 calc .
H2D4 H 0.34(9) 0.51(7) 0.54(4) 0.763 Uiso 1 1 calc .
N1E N -0.4825(14) -0.1163(14) 0.2322(6) 0.115(8) Uani 1 1 d U
H1E1 H -0.514(15) -0.137(12) 0.242(5) 0.139 Uiso 1 1 calc .
H1E2 H -0.489(13) -0.073(12) 0.233(5) 0.139 Uiso 1 1 calc .
N2E N -0.3759(15) -0.1648(15) 0.2053(5) 0.129(9) Uani 1 1 d U
H2E1 H -0.337(15) -0.146(13) 0.201(6) 0.155 Uiso 1 1 calc .
H2E2 H -0.371(16) -0.208(13) 0.204(6) 0.155 Uiso 1 1 calc .
C1E C -0.485(3) -0.142(2) 0.1949(7) 0.152(12) Uani 1 1 d U
H1E3 H -0.504(18) -0.186(15) 0.194(7) 0.183 Uiso 1 1 calc .
H1E4 H -0.523(18) -0.117(16) 0.180(7) 0.183 Uiso 1 1 calc .
C2E C -0.437(3) -0.145(7) 0.1805(11) 0.44(7) Uani 1 1 d U
H2E3 H -0.43(6) -0.10(5) 0.17(2) 0.530 Uiso 1 1 calc .
H2E4 H -0.45(5) -0.18(5) 0.16(2) 0.530 Uiso 1 1 calc .
N1F N -0.4514(16) 0.380(2) 0.4562(14) 0.29(2) Uani 1 1 d U
H1F1 H -0.41(3) 0.40(3) 0.469(13) 0.354 Uiso 1 1 calc .
H1F2 H -0.45(4) 0.38(3) 0.434(14) 0.354 Uiso 1 1 calc .
N2F N -0.530(2) 0.323(2) 0.4257(9) 0.220(15) Uani 1 1 d U
H2F1 H -0.53(2) 0.30(2) 0.407(9) 0.264 Uiso 1 1 calc .
H2F2 H -0.57(2) 0.31(2) 0.433(10) 0.264 Uiso 1 1 calc .
C1F C -0.494(3) 0.427(2) 0.456(2) 0.29(2) Uani 1 1 d U
H1F3 H -0.47(3) 0.47(3) 0.457(11) 0.350 Uiso 1 1 calc .
H1F4 H -0.52(3) 0.42(3) 0.473(11) 0.350 Uiso 1 1 calc .
C2F C -0.537(7) 0.401(4) 0.415(3) 0.49(6) Uani 1 1 d U
H2F3 H -0.59(5) 0.42(4) 0.41(2) 0.587 Uiso 1 1 calc .
H2F4 H -0.51(7) 0.41(5) 0.40(2) 0.587 Uiso 1 1 calc .
C100 C -0.2218(16) 0.5061(12) 0.0416(5) 0.094(7) Uani 1 1 d U
C101 C -0.1816(17) 0.4918(13) 0.0746(6) 0.124(9) Uani 1 1 d U
H101 H -0.1358 0.5083 0.0836 0.149 Uiso 1 1 calc R
C102 C -0.2166(18) 0.4504(14) 0.0926(6) 0.116(10) Uani 1 1 d U
H102 H -0.1915 0.4400 0.1149 0.139 Uiso 1 1 calc R
C103 C -0.2799(17) 0.4239(18) 0.0826(7) 0.152(13) Uani 1 1 d U
H103 H -0.2986 0.3958 0.0966 0.182 Uiso 1 1 calc R
C104 C -0.3132(18) 0.4389(15) 0.0532(7) 0.131(9) Uani 1 1 d U
H104 H -0.3590 0.4219 0.0451 0.157 Uiso 1 1 calc R
C105 C -0.2887(19) 0.4756(14) 0.0337(7) 0.126(10) Uani 1 1 d U
H105 H -0.3179 0.4834 0.0119 0.151 Uiso 1 1 calc R
C106 C -0.1906(15) 0.5496(14) 0.0179(6) 0.104(8) Uani 1 1 d U
C107 C -0.2098(14) 0.5368(12) -0.0178(5) 0.100(7) Uani 1 1 d U
H107 H -0.2395 0.5020 -0.0269 0.120 Uiso 1 1 calc R
C108 C -0.1821(13) 0.5786(12) -0.0383(5) 0.083(7) Uani 1 1 d U
C109 C -0.1355(15) 0.6289(12) -0.0249(6) 0.110(8) Uani 1 1 d U
H109 H -0.1184 0.6559 -0.0399 0.132 Uiso 1 1 calc R
C110 C -0.1139(16) 0.6400(15) 0.0097(7) 0.133(10) Uani 1 1 d U
H110 H -0.0811 0.6726 0.0189 0.160 Uiso 1 1 calc R
C111 C -0.1439(17) 0.5997(13) 0.0301(7) 0.119(9) Uani 1 1 d U
H111 H -0.1316 0.6069 0.0538 0.143 Uiso 1 1 calc R
C112 C -0.2000(14) 0.5609(13) -0.0766(5) 0.088(8) Uani 1 1 d U
C113 C -0.1972(14) 0.4946(12) -0.0878(5) 0.093(8) Uani 1 1 d U
H113 H -0.1903 0.4605 -0.0720 0.112 Uiso 1 1 calc R
C114 C -0.2049(13) 0.4822(13) -0.1222(5) 0.103(8) Uani 1 1 d U
H114 H -0.2029 0.4396 -0.1301 0.123 Uiso 1 1 calc R
C115 C -0.2157(14) 0.5337(13) -0.1450(6) 0.105(10) Uani 1 1 d U
H115 H -0.2184 0.5262 -0.1683 0.126 Uiso 1 1 calc R
C116 C -0.2224(14) 0.5950(13) -0.1338(5) 0.101(9) Uani 1 1 d U
H116 H -0.2381 0.6274 -0.1502 0.122 Uiso 1 1 calc R
C117 C -0.2083(17) 0.6113(14) -0.1020(6) 0.140(12) Uani 1 1 d U
H117 H -0.2036 0.6551 -0.0956 0.168 Uiso 1 1 calc R
C200 C 0.0814(17) 0.8916(17) 0.4637(7) 0.129(11) Uani 1 1 d U
C201 C 0.0795(17) 0.8643(13) 0.4331(7) 0.117(9) Uani 1 1 d U
H201 H 0.1116 0.8312 0.4311 0.141 Uiso 1 1 calc R
C202 C 0.0285(18) 0.8860(15) 0.4039(8) 0.132(10) Uani 1 1 d U
H202 H 0.0260 0.8664 0.3826 0.159 Uiso 1 1 calc R
C203 C -0.0176(19) 0.9358(19) 0.4064(8) 0.151(13) Uani 1 1 d U
H203 H -0.0522 0.9500 0.3873 0.181 Uiso 1 1 calc R
C204 C -0.0115(16) 0.9613(15) 0.4354(7) 0.132(10) Uani 1 1 d U
H204 H -0.0384 0.9982 0.4377 0.158 Uiso 1 1 calc R
C205 C 0.0350(17) 0.9354(15) 0.4641(7) 0.129(11) Uani 1 1 d U
H205 H 0.0320 0.9514 0.4856 0.155 Uiso 1 1 calc R
C206 C 0.1314(18) 0.8663(14) 0.4942(7) 0.117(9) Uani 1 1 d U
C207 C 0.1062(17) 0.8472(13) 0.5241(6) 0.118(9) Uani 1 1 d U
H207 H 0.0570 0.8467 0.5224 0.142 Uiso 1 1 calc R
C208 C 0.1500(18) 0.8300(12) 0.5542(7) 0.106(8) Uani 1 1 d U
C209 C 0.2189(18) 0.8217(12) 0.5528(7) 0.115(8) Uani 1 1 d U
H209 H 0.2506 0.8046 0.5722 0.137 Uiso 1 1 calc R
C210 C 0.2461(18) 0.8374(14) 0.5235(8) 0.129(10) Uani 1 1 d U
H210 H 0.2948 0.8362 0.5239 0.155 Uiso 1 1 calc R
C211 C 0.1954(19) 0.8544(14) 0.4953(8) 0.127(10) Uani 1 1 d U
H211 H 0.2098 0.8575 0.4746 0.152 Uiso 1 1 calc R
C212 C 0.1139(15) 0.8167(14) 0.5829(5) 0.159(13) Uani 1 1 d GU
C213 C 0.1603(13) 0.7928(12) 0.6115(7) 0.215(17) Uani 1 1 d GU
H213 H 0.2064 0.7802 0.6104 0.258 Uiso 1 1 calc R
C214 C 0.1394(17) 0.7873(12) 0.6418(5) 0.220(19) Uani 1 1 d GU
H214 H 0.1711 0.7710 0.6613 0.264 Uiso 1 1 calc R
C215 C 0.0721(18) 0.8058(17) 0.6434(5) 0.33(4) Uani 1 1 d GU
H215 H 0.0578 0.8020 0.6640 0.397 Uiso 1 1 calc R
C216 C 0.0256(13) 0.830(2) 0.6147(8) 0.43(5) Uani 1 1 d GU
H216 H -0.0204 0.8423 0.6158 0.515 Uiso 1 1 calc R
C217 C 0.0466(14) 0.8352(18) 0.5845(6) 0.44(6) Uani 1 1 d GU
H217 H 0.0148 0.8515 0.5650 0.530 Uiso 1 1 calc R
N100 N -0.1258(14) 1.2062(9) 0.1456(5) 0.110(8) Uani 1 1 d .
O101 O -0.0882(14) 1.2333(11) 0.1325(5) 0.191(10) Uani 1 1 d .
O102 O -0.1070(10) 1.1908(9) 0.1733(4) 0.139(6) Uani 1 1 d .
O103 O -0.1917(12) 1.2141(9) 0.1316(4) 0.163(8) Uani 1 1 d .
N200 N -0.1329(15) 0.8588(16) 0.7339(7) 0.159(12) Uani 1 1 d .
O201 O -0.1680(15) 0.8641(13) 0.7072(6) 0.231(11) Uani 1 1 d .
O202 O -0.1202(13) 0.7936(13) 0.7350(5) 0.190(9) Uani 1 1 d .
O203 O -0.1172(12) 0.8902(12) 0.7584(6) 0.192(10) Uani 1 1 d .
N300 N 0.644(2) 0.1382(18) -0.1088(8) 0.193(17) Uani 1 1 d .
O301 O 0.606(2) 0.101(2) -0.1082(8) 0.258(18) Uani 1 1 d .
O302 O 0.6661(12) 0.1116(12) -0.1340(5) 0.184(9) Uani 1 1 d .
O303 O 0.6654(14) 0.1751(13) -0.0904(6) 0.197(11) Uani 1 1 d .
N400 N 0.123(2) 0.8777(18) 0.2222(8) 0.191(17) Uani 1 1 d .
O401 O 0.1002(12) 0.9309(11) 0.2118(4) 0.159(8) Uani 1 1 d .
O402 O 0.0653(13) 0.8499(10) 0.2278(4) 0.162(9) Uani 1 1 d .
O403 O 0.1737(13) 0.8613(10) 0.2348(5) 0.150(9) Uani 1 1 d .
C301 C -0.465(2) 0.9274(18) 0.4645(9) 0.174(13) Uani 1 1 d U
C302 C 0.338(3) -0.005(2) -0.2221(10) 0.25(2) Uani 1 1 d U
C303 C -0.472(3) 0.909(2) 0.4318(12) 0.214(16) Uani 1 1 d U
C304 C -0.328(2) 0.674(2) 0.3572(10) 0.207(19) Uani 1 1 d U
C305 C 0.454(3) 0.222(3) 0.0221(14) 0.25(2) Uani 1 1 d U
C306 C -0.096(5) 0.550(4) 0.3943(14) 0.33(3) Uani 1 1 d U
C307 C -0.0320(17) 0.9962(16) 0.2008(7) 0.162(12) Uani 1 1 d .
C308 C 0.3242(14) -0.0187(12) -0.2475(6) 0.099(8) Uani 1 1 d U
C309 C 0.174(3) -0.006(2) -0.1834(8) 0.36(3) Uani 1 1 d U
C310 C 0.537(2) 0.6327(19) 0.1629(10) 0.208(14) Uani 1 1 d U
C311 C -0.313(2) 0.704(2) 0.6353(8) 0.232(18) Uani 1 1 d .
C312 C -0.142(3) 0.578(3) 0.3471(13) 0.29(3) Uani 1 1 d U
C313 C -0.3111(17) 0.7300(16) 0.3608(6) 0.134(10) Uani 1 1 d U
C314 C -0.392(2) 0.694(2) 0.3538(10) 0.220(17) Uani 1 1 d U
C315 C 0.626(2) 0.701(2) 0.1751(13) 0.248(19) Uani 1 1 d U
C316 C -0.523(2) 0.802(3) 0.4419(12) 0.220(18) Uani 1 1 d U
C317 C -0.527(3) 0.865(3) 0.4508(11) 0.261(19) Uani 1 1 d U
C318 C 0.598(2) 0.731(2) 0.1249(13) 0.254(17) Uani 1 1 d U
C319 C -0.063(3) 0.586(2) 0.3491(10) 0.214(16) Uani 1 1 d U
C320 C -0.6154(15) -0.1598(15) 0.3157(6) 0.129(9) Uani 1 1 d U
C321 C 0.577(3) 0.687(3) 0.1471(14) 0.29(3) Uani 1 1 d U
C322 C -0.531(2) 0.845(3) 0.4098(10) 0.254(17) Uani 1 1 d U
C323 C -0.472(3) 0.963(2) 0.4735(11) 0.25(2) Uani 1 1 d U
C324 C -0.513(3) 0.743(3) 0.4099(13) 0.33(2) Uani 1 1 d U
C325 C 0.165(2) 0.061(2) -0.1861(8) 0.181(16) Uani 1 1 d U
C326 C 0.283(4) 0.014(2) -0.1942(9) 0.37(3) Uani 1 1 d U
C327 C -0.107(3) 0.564(2) 0.3760(10) 0.212(17) Uani 1 1 d U
C328 C -0.5803(17) -0.1593(16) 0.2762(7) 0.143(11) Uani 1 1 d U
C329 C -0.5914(17) -0.0896(18) 0.2920(6) 0.162(11) Uani 1 1 d U
C330 C 0.372(4) 0.496(4) 0.4936(15) 0.37(3) Uani 1 1 d U
C331 C 0.485(2) 0.520(3) 0.2645(14) 0.41(4) Uani 1 1 d U
C332 C 0.4854(18) 0.653(2) 0.2520(10) 0.235(16) Uani 1 1 d U
C333 C 0.442(3) 0.522(3) 0.2724(11) 0.23(2) Uani 1 1 d U
C334 C 0.493(3) 0.525(3) 0.3739(12) 0.29(2) Uani 1 1 d .
C335 C 0.449(4) 0.600(2) 0.4224(17) 0.36(3) Uani 1 1 d .
C336 C 0.031(2) 0.4784(12) 0.5247(6) 0.124(9) Uani 1 1 d U
C337 C -0.226(2) 0.685(2) 0.7010(8) 0.223(16) Uani 1 1 d U
C338 C 0.344(3) 0.498(2) 0.3683(11) 0.27(2) Uani 1 1 d .
C339 C 0.372(4) 0.544(3) 0.4621(16) 0.28(2) Uani 1 1 d U
C340 C 0.565(3) 0.7094(18) 0.2320(12) 0.203(15) Uani 1 1 d U
C341 C 0.302(4) 0.535(3) 0.4321(16) 0.28(3) Uani 1 1 d U
C342 C -0.088(3) 0.480(2) 0.5166(12) 0.22(2) Uani 1 1 d U
C343 C -0.046(2) 0.4984(19) 0.5024(12) 0.19(2) Uani 1 1 d U
C344 C -0.223(2) 0.5592(17) 0.3610(5) 0.161(12) Uani 1 1 d U
C345 C 0.360(3) 0.197(2) -0.0418(12) 0.25(2) Uani 1 1 d U
C346 C 0.556(3) 0.719(3) 0.2740(13) 0.30(3) Uani 1 1 d U
C347 C -0.326(3) 0.6624(19) 0.3297(11) 0.25(2) Uani 1 1 d U
C348 C -0.222(3) 0.766(3) 0.7125(10) 0.34(2) Uani 1 1 d U
C349 C 0.041(3) 0.341(2) 0.6826(9) 0.26(2) Uani 1 1 d .
C350 C 0.511(3) 0.714(3) 0.2501(9) 0.22(2) Uani 1 1 d U
C351 C 0.311(3) 0.5322(17) 0.4737(12) 0.243(19) Uani 1 1 d U
C352 C 0.228(2) 0.089(2) -0.0385(10) 0.244(17) Uani 1 1 d U
C353 C 0.426(3) 0.204(3) 0.0020(12) 0.26(2) Uani 1 1 d U
C354 C 0.572(3) 0.536(3) 0.3201(12) 0.33(3) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N21C Pd1 N31D 91.1(7) . .
N21C Pd1 N2A 90.8(9) . .
N31D Pd1 N2A 177.9(9) . .
N21C Pd1 N1A 176.0(8) . .
N31D Pd1 N1A 92.9(9) . .
N2A Pd1 N1A 85.2(10) . .
N31B Pd2 N2B 176.0(10) . .
N31B Pd2 N41A 89.9(7) . .
N2B Pd2 N41A 93.3(10) . .
N31B Pd2 N1B 91.1(9) . .
N2B Pd2 N1B 85.6(12) . .
N41A Pd2 N1B 177.9(11) . .
N21B Pd3 N21D 94.3(7) . .
N21B Pd3 N1C 175.5(10) . .
N21D Pd3 N1C 90.0(10) . .
N21B Pd3 N2C 87.3(10) . .
N21D Pd3 N2C 177.6(12) . .
N1C Pd3 N2C 88.5(12) . .
N31C Pd4 N2D 173.8(14) . .
N31C Pd4 N41D 94.4(8) . .
N2D Pd4 N41D 91.8(14) . .
N31C Pd4 N1D 92.2(9) . .
N2D Pd4 N1D 81.7(15) . .
N41D Pd4 N1D 172.8(11) . .
N41B Pd5 N1E 176.6(9) . .
N41B Pd5 N2E 93.4(10) . .
N1E Pd5 N2E 84.2(12) . .
N41B Pd5 N21A 92.5(7) . .
N1E Pd5 N21A 89.8(9) . .
N2E Pd5 N21A 173.6(12) . .
N1F Pd6 N31A 157(3) . .
N1F Pd6 N41C 104(2) . .
N31A Pd6 N41C 91.6(10) . .
N1F Pd6 N2F 73(2) . .
N31A Pd6 N2F 91.5(15) . .
N41C Pd6 N2F 176.6(15) . .
N11A C11A N13A 127(3) . .
N11A C11A C21A 117(3) . .
N13A C11A C21A 116(2) . .
N13A C13A N12A 128(3) . .
N13A C13A C41A 117(2) . .
N12A C13A C41A 115(3) . .
N11A C12A N12A 119(2) . .
N11A C12A C31A 119(3) . .
N12A C12A C31A 121(3) . .
C11A N11A C12A 117(3) . .
C13A N12A C12A 116(3) . .
C13A N13A C11A 112(2) . .
C22A N21A C23A 126(2) . .
C22A N21A Pd5 122.4(17) . .
C23A N21A Pd5 110.7(18) . .
C22A C21A C11A 124(3) . .
C22A C21A C25A 110(3) . .
C11A C21A C25A 126(2) . .
N21A C22A C21A 126(2) . .
N21A C23A C24A 114(3) . .
C25A C24A C23A 117(3) . .
C24A C25A C21A 126(3) . .
C33A N31A C32A 119(3) . .
C33A N31A Pd6 119(2) . .
C32A N31A Pd6 122(2) . .
C35A C31A C12A 121(3) . .
C35A C31A C32A 124(3) . .
C12A C31A C32A 115(3) . .
N31A C32A C31A 119(3) . .
N31A C33A C34A 129(3) . .
C33A C34A C35A 109(3) . .
C31A C35A C34A 118(4) . .
C43A N41A C42A 121(2) . .
C43A N41A Pd2 124.7(18) . .
C42A N41A Pd2 112.6(16) . .
C45A C41A C42A 120(2) . .
C45A C41A C13A 125(2) . .
C42A C41A C13A 115(2) . .
N41A C42A C41A 112(2) . .
N41A C43A C44A 131(3) . .
C43A C44A C45A 109(3) . .
C41A C45A C44A 125(2) . .
C12B N11B C11B 112.5(19) . .
C12B N12B C13B 116(2) . .
C11B N13B C13B 119(2) . .
N13B C11B N11B 126(2) . .
N13B C11B C21B 116(2) . .
N11B C11B C21B 118(2) . .
N12B C12B N11B 129(2) . .
N12B C12B C31B 115(2) . .
N11B C12B C31B 116(2) . .
N13B C13B C41B 120(2) . .
N13B C13B N12B 118(2) . .
C41B C13B N12B 121(2) . .
C22B N21B C23B 115(2) . .
C22B N21B Pd3 130.4(17) . .
C23B N21B Pd3 114.4(16) . .
C25B C21B C11B 129(2) . .
C25B C21B C22B 109(2) . .
C11B C21B C22B 121(2) . .
N21B C22B C21B 133(2) . .
C24B C23B N21B 117(2) . .
C25B C24B C23B 120(3) . .
C24B C25B C21B 127(3) . .
C33B N31B C32B 120(3) . .
C33B N31B Pd2 120(2) . .
C32B N31B Pd2 120.5(18) . .
C35B C31B C32B 116(3) . .
C35B C31B C12B 123(3) . .
C32B C31B C12B 121(2) . .
N31B C32B C31B 122(2) . .
N31B C33B C34B 121(3) . .
C33B C34B C35B 118(3) . .
C31B C35B C34B 122(3) . .
C42B N41B C43B 120(2) . .
C42B N41B Pd5 122.7(18) . .
C43B N41B Pd5 117.7(15) . .
C45B C41B C13B 122(3) . .
C45B C41B C42B 118(2) . .
C13B C41B C42B 119(2) . .
N41B C42B C41B 123(2) . .
N41B C43B C44B 118(2) . .
C45B C44B C43B 123(3) . .
C44B C45B C41B 117(3) . .
C12C N11C C11C 115(2) . .
C13C N12C C12C 116(2) . .
C11C N13C C13C 112(2) . .
N13C C11C N11C 128(2) . .
N13C C11C C21C 119(2) . .
N11C C11C C21C 113(2) . .
N11C C12C N12C 123(2) . .
N11C C12C C31C 119(2) . .
N12C C12C C31C 118(2) . .
N12C C13C N13C 126(2) . .
N12C C13C C41C 120(2) . .
N13C C13C C41C 114(3) . .
C23C N21C C22C 115(2) . .
C23C N21C Pd1 125.8(16) . .
C22C N21C Pd1 119.1(13) . .
C25C C21C C22C 119(2) . .
C25C C21C C11C 120(3) . .
C22C C21C C11C 120(2) . .
C21C C22C N21C 120(2) . .
N21C C23C C24C 124(2) . .
C25C C24C C23C 115(2) . .
C21C C25C C24C 126(3) . .
C32C N31C C33C 120(2) . .
C32C N31C Pd4 121.6(16) . .
C33C N31C Pd4 118.5(15) . .
C35C C31C C12C 121(2) . .
C35C C31C C32C 117(2) . .
C12C C31C C32C 122(2) . .
N31C C32C C31C 124(2) . .
N31C C33C C34C 117(2) . .
C35C C34C C33C 121(2) . .
C34C C35C C31C 119(3) . .
C43C N41C C42C 116(2) . .
C43C N41C Pd6 122(2) . .
C42C N41C Pd6 122(2) . .
C42C C41C C45C 124(3) . .
C42C C41C C13C 119(3) . .
C45C C41C C13C 117(2) . .
C41C C42C N41C 123(2) . .
N41C C43C C44C 120(2) . .
C45C C44C C43C 119(3) . .
C44C C45C C41C 115(2) . .
C11D N11D C12D 117.3(18) . .
C12D N12D C13D 115.3(18) . .
C13D N13D C11D 109.1(16) . .
N11D C11D N13D 128(2) . .
N11D C11D C21D 115.4(18) . .
N13D C11D C21D 117.0(18) . .
N12D C12D N11D 122.9(18) . .
N12D C12D C31D 119.8(19) . .
N11D C12D C31D 117.2(17) . .
N12D C13D N13D 127.6(18) . .
N12D C13D C41D 116(2) . .
N13D C13D C41D 116.2(18) . .
C23D N21D C22D 117.6(18) . .
C23D N21D Pd3 127.0(15) . .
C22D N21D Pd3 114.7(13) . .
C22D C21D C25D 116(2) . .
C22D C21D C11D 122.6(18) . .
C25D C21D C11D 119.3(19) . .
C21D C22D N21D 122.9(18) . .
N21D C23D C24D 125.1(19) . .
C23D C24D C25D 115(2) . .
C21D C25D C24D 121(2) . .
C33D N31D C32D 116.4(18) . .
C33D N31D Pd1 119.9(14) . .
C32D N31D Pd1 123.2(14) . .
C32D C31D C12D 120.4(18) . .
C32D C31D C35D 115.2(19) . .
C12D C31D C35D 124(2) . .
C31D C32D N31D 125.6(18) . .
N31D C33D C34D 120.7(18) . .
C35D C34D C33D 122.7(19) . .
C34D C35D C31D 118(2) . .
C42D N41D C43D 123(2) . .
C42D N41D Pd4 118.6(17) . .
C43D N41D Pd4 117.3(18) . .
C45D C41D C42D 121(2) . .
C45D C41D C13D 119(2) . .
C42D C41D C13D 119.8(19) . .
N41D C42D C41D 122(2) . .
N41D C43D C44D 119(2) . .
C43D C44D C45D 121(2) . .
C41D C45D C44D 112(2) . .
C1A N1A Pd1 114(2) . .
C2A N2A Pd1 111.9(19) . .
C2A C1A N1A 111(3) . .
C1A C2A N2A 117(3) . .
C1B N1B Pd2 104(2) . .
C2B N2B Pd2 112(2) . .
N1B C1B C2B 118(4) . .
N2B C2B C1B 101(5) . .
C1C N1C Pd3 108(3) . .
C2C N2C Pd3 96.4(18) . .
N1C C1C C2C 96(4) . .
N2C C2C C1C 115(5) . .
C1D N1D Pd4 115(2) . .
C2D N2D Pd4 111(3) . .
N1D C1D C2D 111(10) . .
C1D C2D N2D 104(4) . .
C1E N1E Pd5 98(2) . .
C2E N2E Pd5 113(3) . .
C2E C1E N1E 128(5) . .
C1E C2E N2E 107(5) . .
C1F N1F Pd6 141(5) . .
C2F N2F Pd6 108(4) . .
N1F C1F C2F 86(6) . .
N2F C2F C1F 94(7) . .
C101 C100 C105 113(3) . .
C101 C100 C106 120(3) . .
C105 C100 C106 127(2) . .
C100 C101 C102 113(3) . .
C103 C102 C101 129(3) . .
C104 C103 C102 115(4) . .
C103 C104 C105 124(4) . .
C104 C105 C100 126(3) . .
C111 C106 C107 119(3) . .
C111 C106 C100 122(2) . .
C107 C106 C100 118(3) . .
C108 C107 C106 116(3) . .
C107 C108 C109 123(2) . .
C107 C108 C112 115(2) . .
C109 C108 C112 122(2) . .
C108 C109 C110 122(3) . .
C111 C110 C109 115(3) . .
C110 C111 C106 125(3) . .
C113 C112 C117 118(2) . .
C113 C112 C108 121(2) . .
C117 C112 C108 120(2) . .
C114 C113 C112 119(2) . .
C113 C114 C115 119(3) . .
C116 C115 C114 120(2) . .
C117 C116 C115 124(3) . .
C116 C117 C112 119(3) . .
C205 C200 C201 116(3) . .
C205 C200 C206 125(3) . .
C201 C200 C206 119(4) . .
C200 C201 C202 119(4) . .
C203 C202 C201 121(3) . .
C204 C203 C202 117(4) . .
C203 C204 C205 121(4) . .
C200 C205 C204 125(4) . .
C211 C206 C207 116(3) . .
C211 C206 C200 123(3) . .
C207 C206 C200 120(3) . .
C208 C207 C206 123(3) . .
C207 C208 C209 114(3) . .
C207 C208 C212 115(3) . .
C209 C208 C212 130(3) . .
C208 C209 C210 124(3) . .
C211 C210 C209 114(4) . .
C206 C211 C210 126(4) . .
C213 C212 C217 120.0 . .
C213 C212 C208 112(3) . .
C217 C212 C208 127(3) . .
C214 C213 C212 120.0 . .
C215 C214 C213 120.0 . .
C214 C215 C216 120.0 . .
C215 C216 C217 120.0 . .
C216 C217 C212 120.0 . .
O102 N100 O101 120(3) . .
O102 N100 O103 121(2) . .
O101 N100 O103 114(3) . .
O201 N200 O203 137(4) . .
O201 N200 O202 101(3) . .
O203 N200 O202 121(3) . .
O303 N300 O301 130(4) . .
O303 N300 O302 134(4) . .
O301 N300 O302 94(4) . .
N300 O301 O302 48(3) . .
N300 O302 O301 37.9(17) . .
O403 N400 O401 132(4) . .
O403 N400 O402 121(4) . .
O401 N400 O402 102(3) . .
C323 C301 C303 132(6) . .
C323 C301 C317 127(6) . .
C303 C301 C317 65(3) . .
C308 C302 C326 129(6) . .
C301 C303 C317 69(3) . .
C301 C303 C322 126(5) . .
C317 C303 C322 57(3) . .
C347 C304 C313 105(7) . .
C347 C304 C314 102(7) . .
C313 C304 C314 86(6) . .
C327 C312 C319 70(5) . .
C327 C312 C344 89(6) . .
C319 C312 C344 159(6) . .
C304 C313 C314 49(4) . .
C304 C313 C347 36(4) . .
C314 C313 C347 64(3) . .
C304 C314 C313 45(4) . .
C304 C314 C347 36(4) . .
C313 C314 C347 62(3) . .
C317 C316 C322 70(4) . .
C317 C316 C324 149(5) . .
C322 C316 C324 79(3) . .
C316 C317 C303 108(5) . .
C316 C317 C322 60(3) . .
C303 C317 C322 66(3) . .
C316 C317 C301 135(5) . .
C303 C317 C301 46(2) . .
C322 C317 C301 111(3) . .
C312 C319 C327 47(3) . .
C329 C320 C328 51.1(15) . .
C318 C321 C315 98(6) . .
C318 C321 C310 164(6) . .
C315 C321 C310 98(5) . .
C316 C322 C317 50(3) . .
C316 C322 C303 95(4) . .
C317 C322 C303 58(3) . .
C306 C327 C312 163(10) . .
C306 C327 C319 133(10) . .
C312 C327 C319 63(4) . .
C329 C328 C320 63.9(18) . .
C328 C329 C320 65.0(19) . .
C351 C330 C339 54(4) . .
C350 C332 C346 33(3) . .
C343 C336 C343 78(4) 3_566 .
C351 C339 C341 66(4) . .
C351 C339 C330 58(4) . .
C341 C339 C330 111(6) . .
C350 C340 C346 40(3) . .
C351 C341 C339 51(3) . .
C342 C343 C336 150(6) . 3_566
C342 C343 C336 108(6) . .
C336 C343 C336 102(4) 3_566 .
C342 C343 C343 151(7) . 3_566
C336 C343 C343 58(3) 3_566 3_566
C336 C343 C343 43(2) . 3_566
C350 C346 C340 53(5) . .
C350 C346 C332 41(4) . .
C340 C346 C332 73(3) . .
C304 C347 C313 38(4) . .
C304 C347 C314 42(5) . .
C313 C347 C314 54(3) . .
C346 C350 C340 86(7) . .
C346 C350 C332 105(6) . .
C340 C350 C332 107(5) . .
C330 C351 C339 69(5) . .
C330 C351 C341 117(6) . .
C339 C351 C341 63(3) . .
C305 C353 C345 161(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N21C 1.964(19) .
Pd1 N31D 1.992(16) .
Pd1 N2A 2.011(19) .
Pd1 N1A 2.00(2) .
Pd2 N31B 1.98(2) .
Pd2 N2B 2.02(3) .
Pd2 N41A 2.028(16) .
Pd2 N1B 2.07(3) .
Pd3 N21B 2.00(2) .
Pd3 N21D 2.009(17) .
Pd3 N1C 2.07(4) .
Pd3 N2C 2.09(3) .
Pd4 N31C 1.989(19) .
Pd4 N2D 2.07(5) .
Pd4 N41D 2.05(2) .
Pd4 N1D 2.05(3) .
Pd5 N41B 2.028(19) .
Pd5 N1E 2.06(3) .
Pd5 N2E 2.07(2) .
Pd5 N21A 2.072(17) .
Pd6 N1F 1.47(5) .
Pd6 N31A 1.94(3) .
Pd6 N41C 1.95(3) .
Pd6 N2F 2.01(4) .
C11A N11A 1.33(3) .
C11A N13A 1.34(3) .
C11A C21A 1.42(4) .
C13A N13A 1.30(3) .
C13A N12A 1.35(3) .
C13A C41A 1.54(3) .
C12A N11A 1.36(3) .
C12A N12A 1.37(4) .
C12A C31A 1.41(3) .
N21A C22A 1.27(3) .
N21A C23A 1.41(3) .
C21A C22A 1.38(3) .
C21A C25A 1.48(4) .
C23A C24A 1.44(4) .
C24A C25A 1.40(4) .
N31A C33A 1.26(4) .
N31A C32A 1.39(3) .
C31A C35A 1.33(4) .
C31A C32A 1.44(4) .
C33A C34A 1.53(5) .
C34A C35A 1.57(5) .
N41A C43A 1.33(3) .
N41A C42A 1.43(3) .
C41A C45A 1.40(3) .
C41A C42A 1.50(3) .
C43A C44A 1.37(3) .
C44A C45A 1.45(4) .
N11B C12B 1.33(2) .
N11B C11B 1.38(3) .
N12B C12B 1.26(2) .
N12B C13B 1.45(3) .
N13B C11B 1.29(2) .
N13B C13B 1.35(2) .
C11B C21B 1.43(3) .
C12B C31B 1.51(3) .
C13B C41B 1.41(3) .
N21B C22B 1.24(2) .
N21B C23B 1.47(3) .
C21B C25B 1.37(3) .
C21B C22B 1.44(3) .
C23B C24B 1.44(3) .
C24B C25B 1.31(3) .
N31B C33B 1.29(3) .
N31B C32B 1.34(3) .
C31B C35B 1.28(3) .
C31B C32B 1.44(3) .
C33B C34B 1.36(3) .
C34B C35B 1.43(3) .
N41B C42B 1.32(2) .
N41B C43B 1.38(3) .
C41B C45B 1.39(3) .
C41B C42B 1.44(3) .
C43B C44B 1.43(3) .
C44B C45B 1.38(3) .
N11C C12C 1.33(2) .
N11C C11C 1.34(3) .
N12C C13C 1.32(3) .
N12C C12C 1.34(3) .
N13C C11C 1.30(3) .
N13C C13C 1.35(3) .
C11C C21C 1.57(3) .
C12C C31C 1.45(3) .
C13C C41C 1.47(3) .
N21C C23C 1.34(2) .
N21C C22C 1.47(2) .
C21C C25C 1.30(3) .
C21C C22C 1.35(3) .
C23C C24C 1.40(3) .
C24C C25C 1.35(3) .
N31C C32C 1.26(2) .
N31C C33C 1.44(2) .
C31C C35C 1.40(3) .
C31C C32C 1.47(3) .
C33C C34C 1.43(3) .
C34C C35C 1.38(3) .
N41C C43C 1.29(3) .
N41C C42C 1.44(3) .
C41C C42C 1.32(3) .
C41C C45C 1.38(3) .
C43C C44C 1.51(4) .
C44C C45C 1.38(3) .
Q13 C352 1.88(5) .
N11D C11D 1.28(2) .
N11D C12D 1.35(2) .
N12D C12D 1.312(19) .
N12D C13D 1.35(2) .
N13D C13D 1.36(2) .
N13D C11D 1.38(2) .
C11D C21D 1.44(3) .
C12D C31D 1.43(3) .
C13D C41D 1.51(3) .
N21D C23D 1.30(2) .
N21D C22D 1.43(2) .
C21D C22D 1.38(2) .
C21D C25D 1.40(3) .
C23D C24D 1.40(2) .
C24D C25D 1.45(3) .
N31D C33D 1.32(2) .
N31D C32D 1.39(2) .
C31D C32D 1.39(3) .
C31D C35D 1.43(2) .
C33D C34D 1.43(3) .
C34D C35D 1.33(3) .
N41D C42D 1.29(2) .
N41D C43D 1.28(3) .
C41D C45D 1.41(3) .
C41D C42D 1.43(3) .
C43D C44D 1.39(3) .
C44D C45D 1.49(3) .
N1A C1A 1.49(4) .
N2A C2A 1.47(4) .
C1A C2A 1.51(5) .
N1B C1B 1.45(4) .
N2B C2B 1.51(5) .
C1B C2B 1.56(10) .
N1C C1C 1.48(5) .
N2C C2C 1.52(4) .
C1C C2C 1.63(10) .
N1D C1D 1.33(4) .
N2D C2D 1.65(9) .
C1D C2D 1.57(18) .
N1E C1E 1.60(5) .
N2E C2E 1.44(7) .
C1E C2E 1.22(7) .
N1F C1F 1.29(5) .
N2F C2F 1.68(8) .
C1F C2F 1.77(13) .
C100 C101 1.42(3) .
C100 C105 1.42(4) .
C100 C106 1.55(4) .
C101 C102 1.41(4) .
C102 C103 1.33(4) .
C103 C104 1.26(3) .
C104 C105 1.28(3) .
C106 C111 1.40(4) .
C106 C107 1.44(3) .
C107 C108 1.40(3) .
C108 C109 1.41(3) .
C108 C112 1.56(3) .
C109 C110 1.39(3) .
C110 C111 1.41(4) .
C112 C113 1.46(3) .
C112 C117 1.46(3) .
C113 C114 1.40(3) .
C114 C115 1.40(3) .
C115 C116 1.37(3) .
C116 C117 1.30(3) .
C200 C205 1.29(4) .
C200 C201 1.36(3) .
C200 C206 1.48(4) .
C201 C202 1.43(4) .
C202 C203 1.40(4) .
C203 C204 1.27(4) .
C204 C205 1.41(3) .
C206 C211 1.27(4) .
C206 C207 1.47(4) .
C207 C208 1.37(3) .
C208 C209 1.37(4) .
C208 C212 1.53(3) .
C209 C210 1.45(4) .
C210 C211 1.38(4) .
C212 C213 1.3900 .
C212 C217 1.3900 .
C213 C214 1.3900 .
C214 C215 1.3900 .
C215 C216 1.3900 .
C216 C217 1.3900 .
N100 O102 1.147(19) .
N100 O101 1.15(2) .
N100 O103 1.29(3) .
N200 O201 1.14(3) .
N200 O203 1.17(3) .
N200 O202 1.38(3) .
N300 O303 1.08(3) .
N300 O301 1.09(4) .
N300 O302 1.32(3) .
O301 O302 1.77(4) .
N400 O403 1.06(3) .
N400 O401 1.23(3) .
N400 O402 1.33(4) .
C301 C323 0.86(6) .
C301 C303 1.36(5) .
C301 C317 1.77(6) .
C302 C308 1.04(5) .
C302 C326 1.78(9) .
C303 C317 1.73(7) .
C303 C322 1.86(7) .
C304 C347 1.15(7) .
C304 C313 1.20(8) .
C304 C314 1.29(8) .
C305 C353 0.95(6) .
C306 C327 0.78(8) .
C309 C325 1.42(6) .
C310 C321 1.60(7) .
C312 C327 1.25(7) .
C312 C319 1.53(8) .
C312 C344 1.84(9) .
C313 C314 1.70(6) .
C313 C347 1.87(6) .
C314 C347 1.91(8) .
C315 C321 1.35(7) .
C316 C317 1.39(6) .
C316 C322 1.56(6) .
C316 C324 1.83(7) .
C317 C322 1.71(6) .
C318 C321 1.42(7) .
C319 C327 1.61(6) .
C320 C329 1.88(4) .
C320 C328 1.89(4) .
C328 C329 1.62(4) .
C330 C351 1.48(8) .
C330 C339 1.64(9) .
C331 C333 0.97(13) .
C332 C350 1.38(6) .
C332 C346 2.01(9) .
C336 C343 1.30(4) 3_566
C336 C343 1.61(5) .
C337 C348 1.76(6) .
C339 C351 1.42(8) .
C339 C341 1.62(7) .
C340 C350 1.43(7) .
C340 C346 1.77(8) .
C341 C351 1.66(6) .
C342 C343 1.18(6) .
C343 C336 1.30(4) 3_566
C343 C343 1.85(10) 3_566
C345 C353 1.94(6) .
C346 C350 1.15(7) .
