#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:15:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180254 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/40/7114018.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_7114018
loop_
_publ_author_name
'Aoyagi, Masaru'
'Tashiro, Shohei'
'Tominaga, Masahide'
'Biradha, Kumar'
'Fujita, Makoto'
_publ_section_title
;
 Spectroscopic and crystallographic studies on the stability of
 self-assembled coordination nanotubesElectronic supplementary information
 (ESI) available: Crystallography section; Figs. S1???9: 1H, 13C, H???H
 and C???H COSY NMR spectra for 2b??314+(isomer A) and 2a??420+. See
 http://www.rsc.org/suppdata/cc/b2/b205194j/
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              2036
_journal_paper_doi               10.1039/b205194j
_journal_year                    2002
_chemical_formula_sum            'C124 H218 N44 O85 Pd8'
_chemical_formula_weight         4536.62
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.271(3)
_cell_angle_beta                 91.243(3)
_cell_angle_gamma                114.438(3)
_cell_formula_units_Z            2
_cell_length_a                   17.549(2)
_cell_length_b                   20.344(3)
_cell_length_c                   29.840(4)
_cell_measurement_temperature    153(2)
_cell_volume                     9133(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       Hemisphere
_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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            48058
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  0.8796
_exptl_absorpt_correction_T_min  0.8796
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         5.369
_refine_diff_density_min         -5.000
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.951
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2188
_refine_ls_number_reflns         31565
_refine_ls_number_restraints     643
_refine_ls_restrained_S_all      1.949
_refine_ls_R_factor_all          0.1823
_refine_ls_R_factor_gt           0.1318
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.009
_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          0.3226
_refine_ls_wR_factor_ref         0.3368
_reflns_number_gt                21435
_reflns_number_total             31565
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b205194j.txt
_cod_data_source_block           2b-3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd -0.04446(7) -0.05449(6) -0.25653(4) 0.0303(3) Uani 1 1 d .
Pd2 Pd -0.26436(7) 0.12389(6) 0.01974(4) 0.0289(3) Uani 1 1 d .
Pd3 Pd 0.45601(7) 1.92800(6) 0.23943(4) 0.0293(3) Uani 1 1 d .
Pd4 Pd 0.68407(7) 1.74586(6) 0.36643(4) 0.0306(3) Uani 1 1 d .
Pd5 Pd 0.83380(7) 2.26459(6) 0.53024(4) 0.0278(3) Uani 1 1 d .
Pd6 Pd 0.36321(8) 1.55639(6) 0.57879(4) 0.0331(3) Uani 1 1 d .
Pd7 Pd 0.28289(8) 0.31721(6) -0.07086(4) 0.0389(3) Uani 1 1 d .
Pd8 Pd 0.09813(12) 0.50692(7) 0.20484(5) 0.0644(5) Uani 1 1 d .
N11A N -0.1245(8) -0.0649(7) -0.2087(4) 0.031(3) Uani 1 1 d .
C11A C -0.1981(9) -0.1282(8) -0.2177(5) 0.034(3) Uani 1 1 d U
H11A H -0.2141 -0.1666 -0.2482 0.041 Uiso 1 1 calc R
C12A C -0.2521(10) -0.1403(9) -0.1845(5) 0.041(4) Uani 1 1 d U
H12A H -0.3019 -0.1870 -0.1908 0.049 Uiso 1 1 calc R
C13A C -0.2290(10) -0.0795(8) -0.1411(5) 0.035(3) Uani 1 1 d U
H13A H -0.2662 -0.0836 -0.1184 0.042 Uiso 1 1 calc R
C14A C -0.1560(9) -0.0163(8) -0.1312(5) 0.030(3) Uani 1 1 d U
C15A C -0.1063(9) -0.0093(8) -0.1656(5) 0.032(3) Uani 1 1 d U
H15A H -0.0559 0.0371 -0.1591 0.039 Uiso 1 1 calc R
N21A N -0.1719(7) 0.1134(7) -0.0179(4) 0.031(3) Uani 1 1 d .
C21A C -0.1886(10) 0.0573(8) -0.0574(5) 0.033(3) Uani 1 1 d U
H21A H -0.2457 0.0195 -0.0687 0.039 Uiso 1 1 calc R
C22A C -0.1288(10) 0.0506(8) -0.0829(5) 0.034(3) Uani 1 1 d U
C23A C -0.0447(9) 0.1017(8) -0.0672(5) 0.029(3) Uani 1 1 d U
H23A H -0.0024 0.0966 -0.0853 0.034 Uiso 1 1 calc R
C24A C -0.0227(10) 0.1619(8) -0.0235(5) 0.039(4) Uani 1 1 d U
C25A C -0.0898(10) 0.1674(8) -0.0007(5) 0.035(3) Uani 1 1 d U
H25A H -0.0781 0.2096 0.0274 0.042 Uiso 1 1 calc R
N31A N 0.2038(8) 0.2929(7) -0.0229(4) 0.040(3) Uani 1 1 d .
C31A C 0.1233(10) 0.2378(8) -0.0366(5) 0.040(4) Uani 1 1 d U
H31A H 0.1048 0.2070 -0.0693 0.048 Uiso 1 1 calc R
C32A C 0.0656(10) 0.2237(8) -0.0049(5) 0.037(3) Uani 1 1 d U
C33A C 0.0923(10) 0.2727(9) 0.0422(5) 0.044(4) Uani 1 1 d U
H33A H 0.0542 0.2657 0.0644 0.053 Uiso 1 1 calc R
C34A C 0.1748(11) 0.3323(9) 0.0571(6) 0.051(4) Uani 1 1 d U
C35A C 0.2271(11) 0.3391(9) 0.0229(6) 0.049(4) Uani 1 1 d U
H35A H 0.2832 0.3792 0.0324 0.058 Uiso 1 1 calc R
N41A N 0.1772(11) 0.4663(8) 0.1732(6) 0.071(6) Uani 1 1 d .
C41A C 0.1506(13) 0.4135(9) 0.1296(6) 0.059(5) Uani 1 1 d U
H41A H 0.0938 0.3939 0.1143 0.071 Uiso 1 1 calc R
C42A C 0.2069(11) 0.3866(10) 0.1062(7) 0.061(5) Uani 1 1 d U
C43A C 0.2866(12) 0.4154(11) 0.1283(7) 0.077(7) Uani 1 1 d U
H43A H 0.3251 0.3984 0.1128 0.092 Uiso 1 1 calc R
C44A C 0.3131(14) 0.4680(12) 0.1721(7) 0.076(6) Uani 1 1 d U
H44A H 0.3692 0.4864 0.1880 0.092 Uiso 1 1 calc R
C45A C 0.2591(14) 0.4952(11) 0.1939(7) 0.084(8) Uani 1 1 d U
H45A H 0.2793 0.5349 0.2239 0.101 Uiso 1 1 calc R
N11B N 0.4790(8) 1.6262(6) 0.5708(4) 0.029(3) Uani 1 1 d .
C11B C 0.4853(9) 1.6580(7) 0.5378(4) 0.025(3) Uani 1 1 d U
H11B H 0.4340 1.6491 0.5204 0.029 Uiso 1 1 calc R
C12B C 0.5607(9) 1.7035(8) 0.5261(5) 0.027(3) Uani 1 1 d U
C13B C 0.6377(9) 1.7140(7) 0.5512(4) 0.027(3) Uani 1 1 d U
H13B H 0.6915 1.7413 0.5436 0.033 Uiso 1 1 calc R
C14B C 0.6301(10) 1.6825(8) 0.5868(5) 0.036(3) Uani 1 1 d U
H14B H 0.6802 1.6915 0.6055 0.043 Uiso 1 1 calc R
C15B C 0.5523(11) 1.6383(9) 0.5963(5) 0.042(4) Uani 1 1 d U
H15B H 0.5496 1.6163 0.6206 0.051 Uiso 1 1 calc R
N21B N 0.6063(7) 1.7541(7) 0.4151(4) 0.031(3) Uani 1 1 d .
C21B C 0.6148(9) 1.7354(8) 0.4544(5) 0.031(3) Uani 1 1 d U
H21B H 0.6606 1.7238 0.4598 0.037 Uiso 1 1 calc R
C22B C 0.5591(9) 1.7326(8) 0.4871(5) 0.031(3) Uani 1 1 d U
C23B C 0.4940(8) 1.7518(7) 0.4775(4) 0.025(3) Uani 1 1 d U
H23B H 0.4563 1.7527 0.4998 0.030 Uiso 1 1 calc R
C24B C 0.4813(9) 1.7696(8) 0.4375(5) 0.029(3) Uani 1 1 d U
C25B C 0.5411(10) 1.7723(8) 0.4076(5) 0.031(3) Uani 1 1 d U
H25B H 0.5368 1.7872 0.3807 0.037 Uiso 1 1 calc R
N31B N 0.2731(7) 1.7761(6) 0.4422(4) 0.025(2) Uani 1 1 d .
C31B C 0.3398(9) 1.7620(8) 0.4490(4) 0.029(3) Uani 1 1 d U
H31B H 0.3375 1.7317 0.4682 0.035 Uiso 1 1 calc R
C32B C 0.4125(9) 1.7901(8) 0.4290(4) 0.028(3) Uani 1 1 d U
C33B C 0.4113(8) 1.8293(7) 0.3991(4) 0.025(3) Uani 1 1 d U
H33B H 0.4590 1.8474 0.3839 0.030 Uiso 1 1 calc R
C34B C 0.3437(9) 1.8435(8) 0.3904(5) 0.029(3) Uani 1 1 d U
C35B C 0.2757(9) 1.8153(8) 0.4136(5) 0.030(3) Uani 1 1 d U
H35B H 0.2282 1.8249 0.4085 0.036 Uiso 1 1 calc R
N41B N 0.3837(7) 1.9269(6) 0.2917(4) 0.028(3) Uani 1 1 d .
C41B C 0.3883(9) 1.8915(7) 0.3215(5) 0.031(3) Uani 1 1 d U
H41B H 0.4262 1.8685 0.3179 0.037 Uiso 1 1 calc R
C42B C 0.3400(9) 1.8863(7) 0.3579(5) 0.027(3) Uani 1 1 d U
C43B C 0.2836(10) 1.9186(9) 0.3601(5) 0.041(3) Uani 1 1 d U
H43B H 0.2479 1.9153 0.3837 0.050 Uiso 1 1 calc R
C44B C 0.2780(10) 1.9556(8) 0.3290(5) 0.037(3) Uani 1 1 d U
H44B H 0.2388 1.9771 0.3306 0.045 Uiso 1 1 calc R
C45B C 0.3307(10) 1.9603(8) 0.2956(5) 0.036(3) Uani 1 1 d U
H45B H 0.3299 1.9876 0.2749 0.043 Uiso 1 1 calc R
N11C N 0.7718(7) 1.8564(7) 0.4002(4) 0.033(3) Uani 1 1 d .
C11C C 0.7531(9) 1.9136(7) 0.4013(4) 0.026(3) Uani 1 1 d U
H11C H 0.6991 1.9028 0.3860 0.031 Uiso 1 1 calc R
C12C C 0.8128(9) 1.9907(8) 0.4248(4) 0.026(3) Uani 1 1 d U
C13C C 0.8912(10) 2.0070(9) 0.4456(5) 0.040(3) Uani 1 1 d U
H13C H 0.9316 2.0584 0.4618 0.048 Uiso 1 1 calc R
C14C C 0.9104(11) 1.9462(9) 0.4426(5) 0.043(4) Uani 1 1 d U
H14C H 0.9657 1.9567 0.4558 0.052 Uiso 1 1 calc R
C15C C 0.8513(10) 1.8710(9) 0.4210(5) 0.037(3) Uani 1 1 d U
H15C H 0.8647 1.8300 0.4203 0.045 Uiso 1 1 calc R
N21C N 0.7872(7) 2.1693(6) 0.4701(4) 0.026(3) Uani 1 1 d .
C21C C 0.8116(9) 2.1134(8) 0.4671(5) 0.030(3) Uani 1 1 d U
H21C H 0.8454 2.1167 0.4938 0.036 Uiso 1 1 calc R
C22C C 0.7875(8) 2.0505(7) 0.4252(4) 0.021(2) Uani 1 1 d U
C23C C 0.7368(9) 2.0481(8) 0.3872(5) 0.031(3) Uani 1 1 d U
H23C H 0.7198 2.0065 0.3581 0.037 Uiso 1 1 calc R
C24C C 0.7110(8) 2.1048(7) 0.3910(4) 0.025(3) Uani 1 1 d U
C25C C 0.7372(8) 2.1646(8) 0.4338(5) 0.025(3) Uani 1 1 d U
H25C H 0.7190 2.2036 0.4375 0.030 Uiso 1 1 calc R
N31C N 0.5489(8) 2.0318(7) 0.2825(4) 0.032(3) Uani 1 1 d .
C31C C 0.5993(9) 2.0332(8) 0.3183(4) 0.029(3) Uani 1 1 d U
H31C H 0.5959 1.9866 0.3207 0.035 Uiso 1 1 calc R
C32C C 0.6578(9) 2.1053(8) 0.3528(4) 0.027(3) Uani 1 1 d U
C33C C 0.6583(9) 2.1701(8) 0.3481(5) 0.029(3) Uani 1 1 d U
H33C H 0.6964 2.2182 0.3705 0.034 Uiso 1 1 calc R
C34C C 0.6077(9) 2.1689(7) 0.3135(4) 0.026(3) Uani 1 1 d U
C35C C 0.5514(9) 2.0986(8) 0.2799(4) 0.027(3) Uani 1 1 d U
H35C H 0.5150 2.0974 0.2553 0.033 Uiso 1 1 calc R
N41C N 0.6251(7) 2.3676(6) 0.3564(4) 0.027(3) Uani 1 1 d .
C41C C 0.6149(9) 2.2967(8) 0.3525(5) 0.031(3) Uani 1 1 d U
H41C H 0.6131 2.2838 0.3807 0.038 Uiso 1 1 calc R
C42C C 0.6071(9) 2.2427(8) 0.3110(5) 0.029(3) Uani 1 1 d U
C43C C 0.6030(9) 2.2570(8) 0.2683(5) 0.031(3) Uani 1 1 d U
H43C H 0.5942 2.2192 0.2384 0.038 Uiso 1 1 calc R
C44C C 0.6123(11) 2.3295(9) 0.2723(5) 0.040(4) Uani 1 1 d U
H44C H 0.6129 2.3431 0.2444 0.048 Uiso 1 1 calc R
C45C C 0.6206(10) 2.3808(9) 0.3145(5) 0.035(3) Uani 1 1 d U
H45C H 0.6236 2.4289 0.3153 0.042 Uiso 1 1 calc R
N11D N -0.0754(9) -0.4421(8) -0.2466(4) 0.050(4) Uani 1 1 d .
C11D C -0.0469(10) -0.3655(8) -0.2287(5) 0.039(4) Uani 1 1 d U
H11D H -0.0352 -0.3423 -0.1950 0.046 Uiso 1 1 calc R
C12D C -0.0338(10) -0.3189(8) -0.2550(5) 0.036(3) Uani 1 1 d U
C13D C -0.0538(10) -0.3524(9) -0.3052(5) 0.042(4) Uani 1 1 d U
H13D H -0.0472 -0.3224 -0.3252 0.051 Uiso 1 1 calc R
C14D C -0.0836(12) -0.4313(10) -0.3236(6) 0.054(5) Uani 1 1 d U
H14D H -0.0977 -0.4561 -0.3571 0.065 Uiso 1 1 calc R
C15D C -0.0934(11) -0.4745(9) -0.2947(6) 0.050(4) Uani 1 1 d U
H15D H -0.1132 -0.5283 -0.3087 0.060 Uiso 1 1 calc R
N21D N -0.0008(7) -0.1161(6) -0.2312(4) 0.030(3) Uani 1 1 d .
C21D C -0.0256(9) -0.1906(8) -0.2497(5) 0.034(3) Uani 1 1 d U
H21D H -0.0657 -0.2164 -0.2783 0.041 Uiso 1 1 calc R
C22D C -0.0011(8) -0.2341(8) -0.2330(5) 0.030(3) Uani 1 1 d U
C23D C 0.0642(9) -0.1942(8) -0.1921(5) 0.032(3) Uani 1 1 d U
H23D H 0.0855 -0.2219 -0.1792 0.038 Uiso 1 1 calc R
C24D C 0.0961(9) -0.1167(8) -0.1714(5) 0.029(3) Uani 1 1 d U
C25D C 0.0608(8) -0.0802(8) -0.1921(4) 0.028(3) Uani 1 1 d U
H25D H 0.0813 -0.0263 -0.1777 0.033 Uiso 1 1 calc R
N31D N 0.2428(8) -0.0701(6) -0.0626(4) 0.029(3) Uani 1 1 d .
C31D C 0.1789(9) -0.1079(8) -0.1006(5) 0.031(3) Uani 1 1 d U
H31D H 0.1429 -0.1607 -0.1070 0.037 Uiso 1 1 calc R
C32D C 0.1649(9) -0.0718(8) -0.1304(5) 0.031(3) Uani 1 1 d U
C33D C 0.2152(8) 0.0063(8) -0.1199(4) 0.028(3) Uani 1 1 d U
H33D H 0.2068 0.0319 -0.1401 0.034 Uiso 1 1 calc R
C34D C 0.2789(9) 0.0475(8) -0.0788(4) 0.030(3) Uani 1 1 d U
C35D C 0.2892(9) 0.0062(8) -0.0526(5) 0.032(3) Uani 1 1 d U
H35D H 0.3322 0.0331 -0.0253 0.038 Uiso 1 1 calc R
N41D N 0.3363(8) 0.2533(7) -0.0584(4) 0.038(3) Uani 1 1 d .
C41D C 0.2970(9) 0.1765(8) -0.0729(5) 0.031(3) Uani 1 1 d U
H41D H 0.2406 0.1519 -0.0898 0.038 Uiso 1 1 calc R
C42D C 0.3316(9) 0.1305(8) -0.0654(4) 0.029(3) Uani 1 1 d U
C43D C 0.4142(10) 0.1675(8) -0.0402(5) 0.036(3) Uani 1 1 d U
H43D H 0.4410 0.1382 -0.0342 0.043 Uiso 1 1 calc R
C44D C 0.4557(11) 0.2438(9) -0.0245(5) 0.042(4) Uani 1 1 d U
H44D H 0.5110 0.2686 -0.0062 0.051 Uiso 1 1 calc R
C45D C 0.4194(10) 0.2864(9) -0.0345(5) 0.039(4) Uani 1 1 d U
H45D H 0.4516 0.3405 -0.0249 0.047 Uiso 1 1 calc R
O11E O 0.4381(7) 0.1511(7) 0.3774(4) 0.046(3) Uani 1 1 d .
O12E O 0.3192(7) 0.1177(6) 0.4090(4) 0.041(3) Uani 1 1 d .
C11E C 0.4225(9) 0.0877(8) 0.4342(5) 0.035(3) Uani 1 1 d U
C12E C 0.3797(10) 0.0596(9) 0.4673(5) 0.039(3) Uani 1 1 d U
H12E H 0.3284 0.0634 0.4731 0.047 Uiso 1 1 calc R
C13E C 0.4105(10) 0.0258(10) 0.4924(6) 0.045(4) Uani 1 1 d U
H13E H 0.3790 0.0066 0.5150 0.054 Uiso 1 1 calc R
C14E C 0.4842(9) 0.0187(8) 0.4862(5) 0.032(3) Uani 1 1 d U
C15E C 0.5236(11) 0.0455(12) 0.4521(6) 0.057(5) Uani 1 1 d U
H15E H 0.5726 0.0382 0.4449 0.068 Uiso 1 1 calc R
C16E C 0.4991(11) 0.0815(11) 0.4279(6) 0.052(4) Uani 1 1 d U
H16E H 0.5330 0.1025 0.4067 0.062 Uiso 1 1 calc R
C17E C 0.3907(11) 0.1230(8) 0.4038(5) 0.038(3) Uani 1 1 d U
O11F O 0.2214(8) 2.0314(6) 0.7252(4) 0.057(3) Uani 1 1 d .
O12F O 0.3104(7) 2.0708(6) 0.7937(4) 0.046(3) Uani 1 1 d .
C11F C 0.2367(10) 1.9370(9) 0.7498(5) 0.038(3) Uani 1 1 d U
C12F C 0.1801(9) 1.8785(9) 0.7110(5) 0.036(3) Uani 1 1 d U
H12F H 0.1526 1.8907 0.6891 0.043 Uiso 1 1 calc R
C13F C 0.1621(9) 1.8038(8) 0.7030(5) 0.035(3) Uani 1 1 d U
H13F H 0.1234 1.7650 0.6756 0.042 Uiso 1 1 calc R
C14F C 0.2015(9) 1.7833(9) 0.7358(5) 0.034(3) Uani 1 1 d U
C15F C 0.2581(10) 1.8429(9) 0.7749(5) 0.038(3) Uani 1 1 d U
H15F H 0.2850 1.8314 0.7975 0.045 Uiso 1 1 calc R
C16F C 0.2757(10) 1.9160(9) 0.7815(5) 0.038(3) Uani 1 1 d U
H16F H 0.3156 1.9551 0.8084 0.046 Uiso 1 1 calc R
C17F C 0.2568(10) 2.0180(9) 0.7563(5) 0.038(3) Uani 1 1 d U
O21F O 0.1441(10) 1.4435(7) 0.7302(4) 0.066(4) Uani 1 1 d .
O22F O 0.1682(8) 1.4398(6) 0.6558(4) 0.053(3) Uani 1 1 d .
C21F C 0.1626(10) 1.5515(9) 0.7064(5) 0.038(3) Uani 1 1 d U
C22F C 0.1731(10) 1.5986(9) 0.7530(6) 0.043(4) Uani 1 1 d U
H22F H 0.1704 1.5785 0.7783 0.051 Uiso 1 1 calc R
C23F C 0.1873(10) 1.6727(9) 0.7631(5) 0.040(3) Uani 1 1 d U
H23F H 0.2010 1.7045 0.7955 0.048 Uiso 1 1 calc R
C24F C 0.1825(9) 1.7058(9) 0.7267(5) 0.036(3) Uani 1 1 d U
C25F C 0.1692(9) 1.6531(9) 0.6784(5) 0.036(3) Uani 1 1 d U
H25F H 0.1667 1.6703 0.6523 0.044 Uiso 1 1 calc R
C26F C 0.1599(9) 1.5783(9) 0.6691(5) 0.040(3) Uani 1 1 d U
H26F H 0.1518 1.5460 0.6372 0.048 Uiso 1 1 calc R
C27F C 0.1575(11) 1.4730(8) 0.6976(5) 0.043(4) Uani 1 1 d U
O11G O -0.3355(9) -0.2500(9) -0.0681(5) 0.093(6) Uani 1 1 d .
O12G O -0.2796(10) -0.2635(8) -0.1362(4) 0.078(4) Uani 1 1 d .
C11G C -0.1867(11) -0.1603(10) -0.0637(6) 0.049(4) Uani 1 1 d U
C12G C -0.1183(12) -0.1451(11) -0.0865(6) 0.060(5) Uani 1 1 d U
H12G H -0.1206 -0.1756 -0.1180 0.072 Uiso 1 1 calc R
C13G C -0.0435(12) -0.0803(10) -0.0596(6) 0.054(4) Uani 1 1 d U
H13G H 0.0061 -0.0671 -0.0739 0.065 Uiso 1 1 calc R
C14G C -0.0385(11) -0.0361(10) -0.0149(6) 0.050(4) Uani 1 1 d U
C15G C -0.1130(12) -0.0570(12) 0.0046(7) 0.070(6) Uani 1 1 d U
H15G H -0.1131 -0.0281 0.0361 0.084 Uiso 1 1 calc R
C16G C -0.1832(14) -0.1163(13) -0.0205(7) 0.086(8) Uani 1 1 d U
H16G H -0.2336 -0.1279 -0.0069 0.103 Uiso 1 1 calc R
C17G C -0.2756(13) -0.2283(10) -0.0914(7) 0.060(5) Uani 1 1 d U
N11 N -0.0885(9) 0.0038(9) -0.2844(5) 0.048(4) Uani 1 1 d .
H11E H -0.1390 -0.0295 -0.3047 0.058 Uiso 1 1 calc .
H11F H -0.0984 0.0385 -0.2605 0.058 Uiso 1 1 calc .
N12 N 0.0332(8) -0.0426(8) -0.3069(4) 0.045(3) Uani 1 1 d .
H12B H 0.0881 -0.0089 -0.2923 0.054 Uiso 1 1 calc .
H12C H 0.0321 -0.0892 -0.3231 0.054 Uiso 1 1 calc .
C11 C -0.0263(16) 0.0445(13) -0.3108(8) 0.075(6) Uani 1 1 d U
H11G H 0.0220 0.0900 -0.2884 0.090 Uiso 1 1 calc .
H11H H -0.0531 0.0615 -0.3317 0.090 Uiso 1 1 calc .
C12 C 0.0047(15) -0.0136(13) -0.3409(7) 0.071(6) Uani 1 1 d U
H12D H -0.0420 -0.0563 -0.3659 0.085 Uiso 1 1 calc .
H12H H 0.0522 0.0120 -0.3564 0.085 Uiso 1 1 calc .
N21 N -0.3551(8) 0.1413(8) 0.0551(4) 0.038(3) Uani 1 1 d .
H21E H -0.3940 0.0958 0.0576 0.046 Uiso 1 1 calc .
H21F H -0.3309 0.1757 0.0853 0.046 Uiso 1 1 calc .
N22 N -0.2966(8) 0.1711(7) -0.0228(4) 0.036(3) Uani 1 1 d .
H22A H -0.2492 0.2016 -0.0323 0.043 Uiso 1 1 calc .
H22B H -0.3339 0.1336 -0.0494 0.043 Uiso 1 1 calc .
C21 C -0.3985(12) 0.1713(11) 0.0291(6) 0.049(4) Uani 1 1 d U
H21G H -0.4464 0.1283 0.0051 0.059 Uiso 1 1 calc .
H21H H -0.4213 0.2024 0.0516 0.059 Uiso 1 1 calc .
C22 C -0.3378(12) 0.2185(10) 0.0057(6) 0.053(4) Uani 1 1 d U
H22C H -0.2944 0.2658 0.0297 0.064 Uiso 1 1 calc .
H22D H -0.3671 0.2331 -0.0155 0.064 Uiso 1 1 calc .
N31 N 0.3628(8) 1.8238(7) 0.1957(4) 0.040(3) Uani 1 1 d .
H31E H 0.3587 1.7854 0.2073 0.048 Uiso 1 1 calc .
H31F H 0.3111 1.8252 0.1944 0.048 Uiso 1 1 calc .
N32 N 0.5245(8) 1.9171(7) 0.1845(4) 0.035(3) Uani 1 1 d .
H32A H 0.5237 1.9475 0.1672 0.042 Uiso 1 1 calc .
H32B H 0.5801 1.9317 0.1963 0.042 Uiso 1 1 calc .
C31 C 0.3870(11) 1.8091(10) 0.1474(5) 0.051(5) Uani 1 1 d U
H31G H 0.3716 1.8379 0.1303 0.062 Uiso 1 1 calc .
H31H H 0.3570 1.7538 0.1286 0.062 Uiso 1 1 calc .
C32 C 0.4837(12) 1.8359(9) 0.1544(5) 0.047(4) Uani 1 1 d U
H32C H 0.4986 1.8050 0.1700 0.056 Uiso 1 1 calc .
H32D H 0.5034 1.8295 0.1233 0.056 Uiso 1 1 calc .
N41 N 0.6016(9) 1.6355(7) 0.3304(5) 0.048(4) Uani 1 1 d .
H41E H 0.5796 1.6101 0.3514 0.058 Uiso 1 1 calc .
H41F H 0.5575 1.6336 0.3120 0.058 Uiso 1 1 calc .
N42 N 0.7561(9) 1.7307(7) 0.3156(5) 0.041(3) Uani 1 1 d .
H42A H 0.7729 1.7702 0.3035 0.049 Uiso 1 1 calc .
H42B H 0.8039 1.7301 0.3285 0.049 Uiso 1 1 calc .
C41 C 0.6491(13) 1.5980(10) 0.2991(7) 0.055(5) Uani 1 1 d U
H41G H 0.6089 1.5500 0.2742 0.066 Uiso 1 1 calc .
H41H H 0.6848 1.5857 0.3183 0.066 Uiso 1 1 calc .
C42 C 0.7037(14) 1.6558(12) 0.2770(7) 0.064(5) Uani 1 1 d U
H42C H 0.7412 1.6370 0.2587 0.077 Uiso 1 1 calc .
H42D H 0.6671 1.6629 0.2549 0.077 Uiso 1 1 calc .
N51 N 0.9455(8) 2.3083(8) 0.5093(5) 0.042(3) Uani 1 1 d .
H51A H 0.9767 2.2835 0.5143 0.051 Uiso 1 1 calc .
H51B H 0.9370 2.3004 0.4773 0.051 Uiso 1 1 calc .
N52 N 0.8855(9) 2.3616(7) 0.5879(5) 0.049(4) Uani 1 1 d .
H52A H 0.8595 2.3926 0.5875 0.059 Uiso 1 1 calc .
H52B H 0.8791 2.3499 0.6154 0.059 Uiso 1 1 calc .
C51 C 0.9936(14) 2.3918(14) 0.5359(10) 0.095(8) Uani 1 1 d U
H51C H 1.0549 2.4092 0.5346 0.114 Uiso 1 1 calc .
H51D H 0.9730 2.4214 0.5222 0.114 Uiso 1 1 calc .
C52 C 0.9782(15) 2.4017(11) 0.5850(9) 0.099(9) Uani 1 1 d U
H52C H 1.0001 2.4571 0.6031 0.119 Uiso 1 1 calc .
H52D H 1.0100 2.3812 0.6002 0.119 Uiso 1 1 calc .
N61 N 0.3481(9) 1.4795(7) 0.5133(5) 0.048(4) Uani 1 1 d .
H61A H 0.3630 1.5045 0.4915 0.058 Uiso 1 1 calc .
H61B H 0.3829 1.4561 0.5143 0.058 Uiso 1 1 calc .
N62 N 0.2431(8) 1.4816(7) 0.5781(4) 0.042(3) Uani 1 1 d .
H62A H 0.2375 1.4765 0.6076 0.050 Uiso 1 1 calc .
H62B H 0.2057 1.4995 0.5709 0.050 Uiso 1 1 calc .
C61 C 0.2581(12) 1.4209(9) 0.4989(6) 0.052(5) Uani 1 1 d U
H61C H 0.2244 1.4398 0.4837 0.062 Uiso 1 1 calc .
H61D H 0.2545 1.3732 0.4755 0.062 Uiso 1 1 calc .
C62 C 0.2235(11) 1.4052(9) 0.5414(6) 0.056(5) Uani 1 1 d U
H62C H 0.2503 1.3782 0.5536 0.067 Uiso 1 1 calc .
H62D H 0.1614 1.3726 0.5333 0.067 Uiso 1 1 calc .
N71 N 0.2366(15) 0.3893(12) -0.0834(9) 0.105(8) Uani 1 1 d .
H71A H 0.1841 0.3612 -0.1024 0.126 Uiso 1 1 calc .
H71B H 0.2314 0.4200 -0.0552 0.126 Uiso 1 1 calc .
N72 N 0.3522(10) 0.3424(7) -0.1219(5) 0.049(4) Uani 1 1 d .
H72A H 0.4077 0.3761 -0.1085 0.059 Uiso 1 1 calc .
H72B H 0.3512 0.2986 -0.1431 0.059 Uiso 1 1 calc .
C71 C 0.296(2) 0.4356(15) -0.1069(12) 0.121(11) Uani 1 1 d U
H71C H 0.3492 0.4729 -0.0847 0.146 Uiso 1 1 calc .
H71D H 0.2714 0.4639 -0.1194 0.146 Uiso 1 1 calc .
C72 C 0.312(2) 0.3787(15) -0.1476(9) 0.110(10) Uani 1 1 d U
H72C H 0.3511 0.4054 -0.1666 0.132 Uiso 1 1 calc .
H72D H 0.2581 0.3394 -0.1688 0.132 Uiso 1 1 calc .
N81 N 0.0180(10) 0.5517(8) 0.2310(5) 0.053(4) Uani 1 1 d .
H81A H -0.0329 0.5134 0.2320 0.064 Uiso 1 1 calc .
H81B H 0.0410 0.5860 0.2614 0.064 Uiso 1 1 calc .
N82 N 0.127(2) 0.5775(11) 0.1658(8) 0.141(12) Uani 1 1 d .
H82A H 0.1843 0.6049 0.1688 0.169 Uiso 1 1 calc .
H82B H 0.1043 0.5501 0.1342 0.169 Uiso 1 1 calc .
C81 C 0.006(2) 0.5892(15) 0.2007(8) 0.101(9) Uani 1 1 d U
H81C H -0.0179 0.6248 0.2172 0.121 Uiso 1 1 calc .
H81D H -0.0360 0.5509 0.1719 0.121 Uiso 1 1 calc .
C82 C 0.085(3) 0.6317(18) 0.1867(13) 0.17(2) Uani 1 1 d U
H82C H 0.1240 0.6751 0.2147 0.208 Uiso 1 1 calc .
H82D H 0.0746 0.6528 0.1626 0.208 Uiso 1 1 calc .
N100 N 0.4774(10) 1.4446(8) 0.5844(5) 0.072(6) Uani 1 1 d D
O101 O 0.5287(9) 1.4361(10) 0.6091(5) 0.089(5) Uani 1 1 d D
O102 O 0.5020(10) 1.4636(7) 0.5495(4) 0.075(4) Uani 1 1 d D
O103 O 0.4090(10) 1.4390(12) 0.5971(8) 0.128(9) Uani 1 1 d D
N200 N -0.0979(9) 0.3213(7) 0.1171(5) 0.062(5) Uani 1 1 d D
O201 O -0.0683(13) 0.3923(7) 0.1376(6) 0.124(7) Uani 1 1 d D
O202 O -0.1751(8) 0.2838(9) 0.1089(7) 0.122(8) Uani 1 1 d D
O203 O -0.0523(7) 0.2879(6) 0.1140(4) 0.058(3) Uani 1 1 d D
N300 N 0.7840(14) 2.3691(9) 0.4502(7) 0.152(17) Uani 1 1 d D
O301 O 0.7165(12) 2.3371(11) 0.4651(6) 0.122(9) Uani 1 1 d D
O302 O 0.8208(11) 2.3302(10) 0.4314(8) 0.149(10) Uani 1 1 d D
O303 O 0.8273(17) 2.4400(8) 0.4634(9) 0.229(19) Uani 1 1 d D
N400 N 0.5644(8) 1.8294(7) 0.3004(4) 0.042(3) Uani 1 1 d D
O401 O 0.6046(8) 1.7907(7) 0.2938(4) 0.064(4) Uani 1 1 d D
O402 O 0.5214(10) 1.8263(9) 0.2651(4) 0.086(5) Uani 1 1 d D
O403 O 0.5737(6) 1.8772(6) 0.3398(3) 0.040(3) Uani 1 1 d D
N500 N 0.4924(9) 0.0141(7) -0.0906(4) 0.052(4) Uani 1 1 d D
O501 O 0.5426(9) 0.0763(8) -0.0936(5) 0.093(6) Uani 1 1 d D
O502 O 0.4284(8) -0.0269(8) -0.1225(5) 0.086(5) Uani 1 1 d D
O503 O 0.5012(11) -0.0038(8) -0.0553(5) 0.097(6) Uani 1 1 d D
N600 N 0.0235(16) 0.3523(17) -0.0171(9) 0.175(13) Uiso 1 1 d D
O601 O -0.0184(15) 0.3468(15) 0.0162(9) 0.166(10) Uiso 1 1 d D
O602 O 0.0997(14) 0.4033(14) -0.0067(8) 0.157(9) Uiso 1 1 d D
O603 O -0.0058(18) 0.3048(17) -0.0585(9) 0.211(13) Uiso 1 1 d D
N700 N 0.1157(9) 0.1372(7) -0.1647(4) 0.055(4) Uani 1 1 d D
O701 O 0.0731(16) 0.1056(10) -0.2059(6) 0.166(11) Uani 1 1 d D
O702 O 0.1763(11) 0.2001(8) -0.1595(6) 0.118(7) Uani 1 1 d D
O703 O 0.1072(7) 0.1012(6) -0.1368(3) 0.045(3) Uani 1 1 d D
N800 N 0.7582(17) 0.0870(13) -0.1724(9) 0.135 Uiso 1 1 d D
O801 O 0.704(3) 0.053(2) -0.1506(17) 0.38(3) Uiso 1 1 d D
O802 O 0.7785(18) 0.0443(14) -0.2064(9) 0.182(11) Uiso 1 1 d D
O803 O 0.7880(14) 0.1542(12) -0.1721(8) 0.133(7) Uiso 1 1 d D
N900 N 0.2969(15) 1.6543(16) 0.3183(8) 0.127(9) Uiso 1 1 d D
O901 O 0.3708(15) 1.6593(19) 0.3182(10) 0.200(12) Uiso 1 1 d D
O902 O 0.2617(14) 1.6361(14) 0.3523(8) 0.149(8) Uiso 1 1 d D
O903 O 0.2627(14) 1.6733(14) 0.2910(8) 0.150(8) Uiso 1 1 d D
N110 N 0.0007(13) 1.7672(11) 0.6028(6) 0.091(6) Uiso 1 1 d D
O111 O -0.0177(13) 1.7890(11) 0.6436(6) 0.123(7) Uiso 1 1 d D
O112 O -0.0446(17) 1.6954(12) 0.5829(9) 0.190(11) Uiso 1 1 d D
O113 O 0.0717(14) 1.7990(14) 0.5957(9) 0.166(10) Uiso 1 1 d D
N120 N 0.9115(14) 2.1338(12) 0.5857(7) 0.097(7) Uiso 1 1 d D
O121 O 0.962(2) 2.125(2) 0.6125(14) 0.31(2) Uiso 1 1 d D
O122 O 0.9211(19) 2.2010(13) 0.5979(10) 0.198(12) Uiso 1 1 d D
O123 O 0.8531(15) 2.0786(13) 0.5588(8) 0.161(9) Uiso 1 1 d D
N130 N 0.545(2) 0.4807(16) -0.0526(10) 0.215(17) Uiso 1 1 d D
O131 O 0.515(2) 0.4931(17) -0.0865(10) 0.210(13) Uiso 1 1 d D
O132 O 0.5894(18) 0.5411(15) -0.0196(9) 0.185(11) Uiso 1 1 d D
O133 O 0.563(2) 0.4246(17) -0.0652(11) 0.233(15) Uiso 1 1 d D
O1W O 0.1954(9) 2.1566(8) 0.7298(5) 0.067(4) Uani 1 1 d .
O2W O 0.2396(7) 0.1267(7) 0.3359(4) 0.055(3) Uani 1 1 d .
O3W O 0.4841(9) 0.3796(9) 0.0882(5) 0.083(5) Uani 1 1 d .
O4W O 0.6350(8) 1.7778(6) 0.1937(4) 0.054(3) Uani 1 1 d .
O5W O 1.0327(11) 2.2231(9) 0.5274(8) 0.120(7) Uani 1 1 d .
O6W O 0.3869(8) 0.1722(8) 0.2981(4) 0.064(4) Uani 1 1 d .
O7W O 0.4280(10) 0.3132(10) 0.1936(5) 0.096(5) Uani 1 1 d .
O8W O 0.6035(10) 1.6977(8) 0.7152(4) 0.078(4) Uani 1 1 d .
O9W O 0.4504(13) 1.5459(11) 0.8129(6) 0.133(8) Uani 1 1 d .
O10W O 0.8873(11) 2.3278(8) 0.6771(5) 0.088(5) Uani 1 1 d .
O11W O 0.6222(10) 0.3618(8) 0.0603(5) 0.095(6) Uani 1 1 d .
O12W O 0.1262(15) 1.2899(9) 0.6198(6) 0.127(8) Uani 1 1 d .
O13W O 0.3216(11) 1.6797(9) 0.2098(7) 0.107(6) Uani 1 1 d .
O14W O 0.1799(14) 0.2898(16) 0.1972(9) 0.155(10) Uani 1 1 d .
O15W O 0.2845(15) 1.5133(11) 0.8016(6) 0.128(8) Uani 1 1 d .
O16W O 0.5407(13) 2.3433(11) 0.8287(12) 0.190(14) Uani 1 1 d .
O17W O 0.084(2) 1.2708(15) 0.8024(10) 0.180(11) Uani 1 1 d .
O18W O 0.5297(13) -0.1915(14) -0.1505(7) 0.137(8) Uani 1 1 d .
O19W O 0.6949(19) 0.4480(17) -0.0012(10) 0.186(10) Uiso 1 1 d .
O20W O 0.0493(18) 0.4980(18) 0.0725(9) 0.177(11) Uani 1 1 d .
O21W O 0.5951(15) -0.0845(17) -0.2021(7) 0.154(10) Uani 1 1 d .
O22W O -0.1754(12) 1.7712(14) 0.6561(7) 0.133(8) Uani 1 1 d .
O23W O 0.3617(13) -0.2270(16) -0.1512(5) 0.158(11) Uani 1 1 d .
O24W O 0.2574(13) 0.3244(12) 0.3032(7) 0.122(7) Uiso 1 1 d .
O25W O 0.2490(18) 1.6150(14) 0.8764(8) 0.203(15) Uani 1 1 d .
O26W O 0.6158(12) -0.0911(16) -0.0590(6) 0.177(13) Uani 1 1 d .
O27W O -0.1763(12) 0.2526(11) -0.0765(7) 0.120(7) Uani 1 1 d .
O28W O 0.8320(17) 2.4659(16) 0.5584(8) 0.169(11) Uani 1 1 d .
O29W O 0.0870(12) 1.2925(9) 0.7193(8) 0.124(7) Uani 1 1 d .
O30W O -0.1666(16) 1.9511(15) 0.5621(9) 0.154(9) Uiso 1 1 d .
O31W O 0.004(2) 0.227(2) -0.1312(13) 0.233 Uiso 1 1 d .
O32W O -0.101(2) 0.4849(18) 0.0698(12) 0.263(19) Uani 1 1 d .
O33W O -0.100(2) 1.1575(16) 0.7598(12) 0.254(19) Uani 1 1 d .
O34W O -0.078(2) 1.213(2) 0.6883(12) 0.214(13) Uiso 1 1 d .
O35W O -0.178(3) 0.395(3) -0.0459(19) 0.35(3) Uiso 1 1 d .
O36W O 0.313(3) 0.449(3) 0.3078(18) 0.33(2) Uiso 1 1 d .
O37W O 0.6597(17) 1.440(2) 0.5618(11) 0.26(2) Uani 1 1 d .
O38W O 0.990(2) 2.5791(18) 0.5700(12) 0.237(16) Uani 1 1 d .
O39W O 0.080(2) 0.360(2) -0.1208(15) 0.266(19) Uani 1 1 d .
O40W O 0.4700(19) 1.6089(17) 0.2601(12) 0.25(2) Uani 1 1 d .
O41W O -0.1403(15) 1.8067(14) 0.5303(8) 0.143(8) 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
N11 Pd1 N21D 177.6(5) . .
N11 Pd1 N11A 94.1(5) . .
N21D Pd1 N11A 87.4(5) . .
N11 Pd1 N12 83.3(6) . .
N21D Pd1 N12 95.2(5) . .
N11A Pd1 N12 177.2(5) . .
N22 Pd2 N21 84.0(5) . .
N22 Pd2 N31D 174.9(5) . 2
N21 Pd2 N31D 92.4(5) . 2
N22 Pd2 N21A 91.7(5) . .
N21 Pd2 N21A 175.4(5) . .
N31D Pd2 N21A 91.9(5) 2 .
N41B Pd3 N31C 89.7(5) . .
N41B Pd3 N31 90.7(5) . .
N31C Pd3 N31 179.6(5) . .
N41B Pd3 N32 174.2(5) . .
N31C Pd3 N32 95.1(5) . .
N31 Pd3 N32 84.6(5) . .
N41 Pd4 N42 85.0(6) . .
N41 Pd4 N21B 91.3(5) . .
N42 Pd4 N21B 176.4(5) . .
N41 Pd4 N11C 176.8(5) . .
N42 Pd4 N11C 91.8(5) . .
N21B Pd4 N11C 91.9(5) . .
N51 Pd5 N31B 174.4(5) . 2_696
N51 Pd5 N52 84.6(6) . .
N31B Pd5 N52 91.2(5) 2_696 .
N51 Pd5 N21C 92.1(5) . .
N31B Pd5 N21C 92.1(4) 2_696 .
N52 Pd5 N21C 176.7(6) . .
N11B Pd6 N62 173.0(5) . .
N11B Pd6 N41C 90.9(4) . 2_696
N62 Pd6 N41C 95.2(5) . 2_696
N11B Pd6 N61 90.3(5) . .
N62 Pd6 N61 83.5(5) . .
N41C Pd6 N61 178.4(5) 2_696 .
N41D Pd7 N72 93.7(5) . .
N41D Pd7 N31A 91.3(5) . .
N72 Pd7 N31A 174.3(6) . .
N41D Pd7 N71 175.8(7) . .
N72 Pd7 N71 83.5(7) . .
N31A Pd7 N71 91.7(7) . .
N11D Pd8 N41A 91.9(7) 2 .
N11D Pd8 N82 176.6(9) 2 .
N41A Pd8 N82 88.4(8) . .
N11D Pd8 N81 93.8(6) 2 .
N41A Pd8 N81 174.1(7) . .
N82 Pd8 N81 86.0(8) . .
C11A N11A C15A 116.6(12) . .
C11A N11A Pd1 121.2(9) . .
C15A N11A Pd1 122.2(10) . .
N11A C11A C12A 123.1(12) . .
C11A C12A C13A 116.4(14) . .
C14A C13A C12A 121.5(15) . .
C13A C14A C15A 118.3(13) . .
C13A C14A C22A 121.9(13) . .
C15A C14A C22A 119.7(13) . .
N11A C15A C14A 123.9(13) . .
C21A N21A C25A 119.3(12) . .
C21A N21A Pd2 122.2(10) . .
C25A N21A Pd2 118.5(9) . .
N21A C21A C22A 122.8(14) . .
C21A C22A C23A 121.1(13) . .
C21A C22A C14A 118.8(13) . .
C23A C22A C14A 120.0(13) . .
C22A C23A C24A 118.4(13) . .
C25A C24A C23A 116.6(14) . .
C25A C24A C32A 120.1(12) . .
C23A C24A C32A 122.8(13) . .
N21A C25A C24A 121.6(13) . .
C31A N31A C35A 117.6(13) . .
C31A N31A Pd7 121.7(10) . .
C35A N31A Pd7 120.1(11) . .
N31A C31A C32A 123.0(13) . .
C33A C32A C31A 117.5(14) . .
C33A C32A C24A 123.1(13) . .
C31A C32A C24A 119.2(12) . .
C32A C33A C34A 120.6(15) . .
C35A C34A C33A 116.7(14) . .
C35A C34A C42A 119.9(15) . .
C33A C34A C42A 123.4(14) . .
N31A C35A C34A 124.6(15) . .
C41A N41A C45A 119.0(16) . .
C41A N41A Pd8 119.7(15) . .
C45A N41A Pd8 121.2(12) . .
N41A C41A C42A 120.2(19) . .
C43A C42A C41A 118.7(17) . .
C43A C42A C34A 124.0(16) . .
C41A C42A C34A 117.1(18) . .
C42A C43A C44A 121(2) . .
C43A C44A C45A 120(2) . .
N41A C45A C44A 121.1(17) . .
C11B N11B C15B 118.3(13) . .
C11B N11B Pd6 118.9(10) . .
C15B N11B Pd6 122.7(10) . .
N11B C11B C12B 125.5(13) . .
C11B C12B C13B 116.7(13) . .
C11B C12B C22B 120.1(12) . .
C13B C12B C22B 122.9(13) . .
C14B C13B C12B 116.9(14) . .
C15B C14B C13B 122.4(14) . .
N11B C15B C14B 119.9(14) . .
C21B N21B C25B 118.8(11) . .
C21B N21B Pd4 119.2(9) . .
C25B N21B Pd4 121.8(9) . .
N21B C21B C22B 122.7(13) . .
C21B C22B C23B 115.8(13) . .
C21B C22B C12B 123.5(13) . .
C23B C22B C12B 120.4(13) . .
C24B C23B C22B 123.9(13) . .
C23B C24B C25B 115.8(13) . .
C23B C24B C32B 122.2(13) . .
C25B C24B C32B 121.9(12) . .
N21B C25B C24B 122.9(12) . .
C35B N31B C31B 117.9(12) . .
C35B N31B Pd5 118.1(9) . 2_696
C31B N31B Pd5 123.8(9) . 2_696
N31B C31B C32B 122.6(13) . .
C33B C32B C31B 116.9(13) . .
C33B C32B C24B 124.3(13) . .
C31B C32B C24B 118.5(12) . .
C32B C33B C34B 122.1(13) . .
C33B C34B C35B 116.2(13) . .
C33B C34B C42B 123.7(13) . .
C35B C34B C42B 120.0(13) . .
N31B C35B C34B 124.0(13) . .
C41B N41B C45B 120.3(13) . .
C41B N41B Pd3 118.6(10) . .
C45B N41B Pd3 121.1(10) . .
N41B C41B C42B 122.9(14) . .
C43B C42B C41B 115.9(13) . .
C43B C42B C34B 121.7(13) . .
C41B C42B C34B 122.3(13) . .
C44B C43B C42B 121.7(15) . .
C45B C44B C43B 118.0(15) . .
N41B C45B C44B 121.2(13) . .
C11C N11C C15C 120.6(13) . .
C11C N11C Pd4 119.8(9) . .
C15C N11C Pd4 119.6(10) . .
N11C C11C C12C 120.7(13) . .
C13C C12C C11C 120.1(13) . .
C13C C12C C22C 122.2(13) . .
C11C C12C C22C 117.7(12) . .
C12C C13C C14C 118.2(15) . .
C15C C14C C13C 121.7(15) . .
C14C C15C N11C 118.7(13) . .
C25C N21C C21C 120.9(12) . .
C25C N21C Pd5 120.3(9) . .
C21C N21C Pd5 118.7(9) . .
N21C C21C C22C 120.6(13) . .
C21C C22C C23C 117.1(13) . .
C21C C22C C12C 118.0(12) . .
C23C C22C C12C 124.8(12) . .
C24C C23C C22C 121.6(13) . .
C23C C24C C25C 117.6(13) . .
C23C C24C C32C 124.1(12) . .
C25C C24C C32C 118.3(12) . .
N21C C25C C24C 122.0(13) . .
C31C N31C C35C 120.1(12) . .
C31C N31C Pd3 118.8(9) . .
C35C N31C Pd3 120.3(9) . .
N31C C31C C32C 120.3(13) . .
C33C C32C C31C 117.0(12) . .
C33C C32C C24C 124.1(13) . .
C31C C32C C24C 118.9(12) . .
C34C C33C C32C 123.0(13) . .
C33C C34C C35C 119.6(12) . .
C33C C34C C42C 121.3(12) . .
C35C C34C C42C 119.1(12) . .
N31C C35C C34C 120.0(12) . .
C41C N41C C45C 115.4(11) . .
C41C N41C Pd6 120.0(9) . 2_696
C45C N41C Pd6 124.4(9) . 2_696
C42C C41C N41C 124.1(13) . .
C41C C42C C43C 119.9(13) . .
C41C C42C C34C 117.4(12) . .
C43C C42C C34C 122.7(12) . .
C44C C43C C42C 115.9(13) . .
C45C C44C C43C 121.4(14) . .
C44C C45C N41C 123.1(14) . .
C11D N11D C15D 116.8(15) . .
C11D N11D Pd8 122.1(10) . 2
C15D N11D Pd8 121.0(11) . 2
N11D C11D C12D 124.9(13) . .
C11D C12D C13D 118.6(14) . .
C11D C12D C22D 122.4(12) . .
C13D C12D C22D 119.0(14) . .
C14D C13D C12D 116.3(16) . .
C15D C14D C13D 121.7(15) . .
N11D C15D C14D 121.6(15) . .
C21D N21D C25D 114.5(13) . .
C21D N21D Pd1 125.9(10) . .
C25D N21D Pd1 119.6(9) . .
N21D C21D C22D 127.8(14) . .
C21D C22D C23D 115.9(13) . .
C21D C22D C12D 125.0(13) . .
C23D C22D C12D 119.0(14) . .
C24D C23D C22D 120.4(14) . .
C23D C24D C25D 116.4(13) . .
C23D C24D C32D 123.4(14) . .
C25D C24D C32D 120.2(12) . .
N21D C25D C24D 124.8(12) . .
C35D N31D C31D 117.4(12) . .
C35D N31D Pd2 120.8(9) . 2
C31D N31D Pd2 121.8(9) . 2
N31D C31D C32D 122.1(13) . .
C31D C32D C33D 119.1(12) . .
C31D C32D C24D 119.0(13) . .
C33D C32D C24D 121.9(14) . .
C32D C33D C34D 119.5(13) . .
C35D C34D C33D 116.8(13) . .
C35D C34D C42D 121.7(12) . .
C33D C34D C42D 121.5(13) . .
N31D C35D C34D 125.1(12) . .
C41D N41D C45D 115.0(14) . .
C41D N41D Pd7 123.5(10) . .
C45D N41D Pd7 121.5(10) . .
N41D C41D C42D 125.4(14) . .
C41D C42D C43D 116.6(13) . .
C41D C42D C34D 120.0(13) . .
C43D C42D C34D 123.1(14) . .
C44D C43D C42D 120.4(15) . .
C43D C44D C45D 120.4(15) . .
C44D C45D N41D 122.1(14) . .
C12E C11E C16E 116.8(14) . .
C12E C11E C17E 123.7(15) . .
C16E C11E C17E 119.5(14) . .
C11E C12E C13E 120.8(15) . .
C14E C13E C12E 122.9(15) . .
C15E C14E C13E 114.4(15) . .
C15E C14E C14E 123.7(17) . 2_656
C13E C14E C14E 121.8(16) . 2_656
C16E C15E C14E 125.6(17) . .
C15E C16E C11E 119.3(15) . .
O12E C17E O11E 129.4(15) . .
O12E C17E C11E 113.2(14) . .
O11E C17E C11E 117.3(15) . .
C12F C11F C16F 116.9(14) . .
C12F C11F C17F 120.5(15) . .
C16F C11F C17F 122.5(14) . .
C13F C12F C11F 122.2(15) . .
C12F C13F C14F 120.3(14) . .
C15F C14F C24F 123.7(15) . .
C15F C14F C13F 116.9(14) . .
C24F C14F C13F 119.3(14) . .
C16F C15F C14F 121.7(16) . .
C15F C16F C11F 122.0(15) . .
O11F C17F O12F 124.1(15) . .
O11F C17F C11F 118.1(15) . .
O12F C17F C11F 117.8(14) . .
C22F C21F C26F 120.0(15) . .
C22F C21F C27F 119.1(14) . .
C26F C21F C27F 120.9(14) . .
C23F C22F C21F 121.1(16) . .
C22F C23F C24F 123.3(14) . .
C14F C24F C23F 124.7(13) . .
C14F C24F C25F 121.9(14) . .
C23F C24F C25F 112.8(14) . .
C26F C25F C24F 122.6(14) . .
C21F C26F C25F 119.9(14) . .
O21F C27F O22F 123.9(15) . .
O21F C27F C21F 120.2(13) . .
O22F C27F C21F 115.8(14) . .
C16G C11G C12G 121.9(18) . .
C16G C11G C17G 118.4(17) . .
C12G C11G C17G 119.4(16) . .
C11G C12G C13G 114.8(17) . .
C14G C13G C12G 123.8(17) . .
C13G C14G C15G 116.1(17) . .
C13G C14G C14G 126(2) . 2
C15G C14G C14G 117.5(19) . 2
C16G C15G C14G 120.4(18) . .
C15G C16G C11G 123(2) . .
O11G C17G O12G 123.8(17) . .
O11G C17G C11G 119.0(16) . .
O12G C17G C11G 116.8(17) . .
C11 N11 Pd1 110.0(11) . .
C12 N12 Pd1 110.3(11) . .
N11 C11 C12 106.4(16) . .
N12 C12 C11 105.7(14) . .
C21 N21 Pd2 109.6(9) . .
C22 N22 Pd2 106.9(9) . .
C22 C21 N21 109.0(14) . .
C21 C22 N22 107.1(13) . .
C31 N31 Pd3 107.5(10) . .
C32 N32 Pd3 106.5(9) . .
N31 C31 C32 107.1(13) . .
N32 C32 C31 107.9(13) . .
C41 N41 Pd4 108.1(11) . .
C42 N42 Pd4 108.0(11) . .
N41 C41 C42 105.7(13) . .
N42 C42 C41 109.2(14) . .
C51 N51 Pd5 111.1(12) . .
C52 N52 Pd5 106.7(12) . .
C52 C51 N51 106(2) . .
C51 C52 N52 112.5(16) . .
C61 N61 Pd6 109.5(10) . .
C62 N62 Pd6 108.9(10) . .
C62 C61 N61 109.4(14) . .
C61 C62 N62 106.7(13) . .
C71 N71 Pd7 107.5(16) . .
C72 N72 Pd7 107.0(13) . .
N71 C71 C72 105(2) . .
C71 C72 N72 104(2) . .
C81 N81 Pd8 107.6(13) . .
C82 N82 Pd8 104.6(14) . .
N81 C81 C82 111(3) . .
C81 C82 N82 109(2) . .
O103 N100 O102 123.7(15) . .
O103 N100 O101 119.9(15) . .
O102 N100 O101 116.1(16) . .
O202 N200 O203 119.4(13) . .
O202 N200 O201 117.9(16) . .
O203 N200 O201 121.1(15) . .
O302 N300 O303 116(2) . .
O302 N300 O301 118.3(19) . .
O303 N300 O301 123(2) . .
O401 N400 O403 121.4(11) . .
O401 N400 O402 118.4(11) . .
O403 N400 O402 119.6(11) . .
O503 N500 O501 121.2(13) . .
O503 N500 O502 121.2(14) . .
O501 N500 O502 117.3(12) . .
O601 N600 O603 122(2) . .
O601 N600 O602 117(2) . .
O603 N600 O602 121(2) . .
O703 N700 O702 124.4(13) . .
O703 N700 O701 121.3(14) . .
O702 N700 O701 112.7(14) . .
O803 N800 O801 131(2) . .
O803 N800 O802 112.1(19) . .
O801 N800 O802 116(2) . .
O903 N900 O901 124(2) . .
O903 N900 O902 120(2) . .
O901 N900 O902 115(2) . .
O113 N110 O111 120(2) . .
O113 N110 O112 122(2) . .
O111 N110 O112 109.6(18) . .
O123 N120 O122 126(2) . .
O123 N120 O121 119(2) . .
O122 N120 O121 113(2) . .
O132 N130 O133 123(3) . .
O132 N130 O131 112(2) . .
O133 N130 O131 115(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N11 2.003(14) .
Pd1 N21D 2.015(12) .
Pd1 N11A 2.019(11) .
Pd1 N12 2.050(12) .
Pd2 N22 1.997(13) .
Pd2 N21 2.023(11) .
Pd2 N31D 2.032(11) 2
Pd2 N21A 2.041(11) .
Pd3 N41B 2.032(11) .
Pd3 N31C 2.053(12) .
Pd3 N31 2.066(12) .
Pd3 N32 2.067(12) .
Pd4 N41 2.026(13) .
Pd4 N42 2.030(12) .
Pd4 N21B 2.032(11) .
Pd4 N11C 2.041(13) .
Pd5 N51 1.991(12) .
Pd5 N31B 2.017(11) 2_696
Pd5 N52 2.028(12) .
Pd5 N21C 2.051(11) .
Pd6 N11B 2.010(12) .
Pd6 N62 2.021(13) .
Pd6 N41C 2.030(10) 2_696
Pd6 N61 2.037(12) .
Pd7 N41D 1.997(14) .
Pd7 N72 2.022(12) .
Pd7 N31A 2.039(12) .
Pd7 N71 2.062(18) .
Pd8 N11D 2.003(15) 2
Pd8 N41A 2.010(15) .
Pd8 N82 2.023(17) .
Pd8 N81 2.025(15) .
N11A C11A 1.343(18) .
N11A C15A 1.362(17) .
C11A C12A 1.39(2) .
C12A C13A 1.409(19) .
C13A C14A 1.33(2) .
C14A C15A 1.36(2) .
C14A C22A 1.558(18) .
N21A C21A 1.298(17) .
N21A C25A 1.367(19) .
C21A C22A 1.34(2) .
C22A C23A 1.38(2) .
C23A C24A 1.409(18) .
C24A C25A 1.40(2) .
C24A C32A 1.49(2) .
N31A C31A 1.345(19) .
N31A C35A 1.347(19) .
C31A C32A 1.40(2) .
C32A C33A 1.394(19) .
C33A C34A 1.40(2) .
C34A C35A 1.39(2) .
C34A C42A 1.47(2) .
N41A C41A 1.34(2) .
N41A C45A 1.36(3) .
C41A C42A 1.42(2) .
C42A C43A 1.34(3) .
C43A C44A 1.34(2) .
C44A C45A 1.37(3) .
N11B C11B 1.314(17) .
N11B C15B 1.37(2) .
C11B C12B 1.387(19) .
C12B C13B 1.433(19) .
C12B C22B 1.459(19) .
C13B C14B 1.38(2) .
C14B C15B 1.38(2) .
N21B C21B 1.359(17) .
N21B C25B 1.372(18) .
C21B C22B 1.39(2) .
C22B C23B 1.40(2) .
C23B C24B 1.387(19) .
C24B C25B 1.39(2) .
C24B C32B 1.469(19) .
N31B C35B 1.321(17) .
N31B C31B 1.341(17) .
N31B Pd5 2.017(11) 2_696
C31B C32B 1.39(2) .
C32B C33B 1.367(19) .
C33B C34B 1.368(19) .
C34B C35B 1.39(2) .
C34B C42B 1.500(19) .
N41B C41B 1.319(17) .
N41B C45B 1.350(18) .
C41B C42B 1.39(2) .
C42B C43B 1.39(2) .
C43B C44B 1.38(2) .
C44B C45B 1.37(2) .
N11C C11C 1.327(17) .
N11C C15C 1.388(19) .
C11C C12C 1.417(19) .
C12C C13C 1.36(2) .
C12C C22C 1.455(18) .
C13C C14C 1.39(2) .
C14C C15C 1.38(2) .
N21C C25C 1.334(17) .
N21C C21C 1.353(17) .
C21C C22C 1.400(18) .
C22C C23C 1.402(18) .
C23C C24C 1.380(19) .
C24C C25C 1.382(18) .
C24C C32C 1.463(18) .
N31C C31C 1.358(17) .
N31C C35C 1.368(17) .
C31C C32C 1.440(19) .
C32C C33C 1.363(19) .
C33C C34C 1.336(19) .
C34C C35C 1.401(19) .
C34C C42C 1.530(18) .
N41C C41C 1.347(18) .
N41C C45C 1.363(17) .
N41C Pd6 2.030(10) 2_696
C41C C42C 1.348(19) .
C42C C43C 1.393(19) .
C43C C44C 1.38(2) .
C44C C45C 1.33(2) .
N11D C11D 1.347(19) .
N11D C15D 1.36(2) .
N11D Pd8 2.003(15) 2
C11D C12D 1.36(2) .
C12D C13D 1.42(2) .
C12D C22D 1.494(19) .
C13D C14D 1.39(2) .
C14D C15D 1.37(2) .
N21D C21D 1.318(17) .
N21D C25D 1.361(16) .
C21D C22D 1.34(2) .
C22D C23D 1.430(19) .
C23D C24D 1.362(19) .
C24D C25D 1.40(2) .
C24D C32D 1.466(18) .
N31D C35D 1.352(18) .
N31D C31D 1.361(18) .
N31D Pd2 2.032(11) 2
C31D C32D 1.38(2) .
C32D C33D 1.39(2) .
C33D C34D 1.418(18) .
C34D C35D 1.36(2) .
C34D C42D 1.468(19) .
N41D C41D 1.342(17) .
N41D C45D 1.39(2) .
C41D C42D 1.37(2) .
C42D C43D 1.40(2) .
C43D C44D 1.33(2) .
C44D C45D 1.36(2) .
O11E C17E 1.240(19) .
O12E C17E 1.230(19) .
C11E C12E 1.37(2) .
C11E C16E 1.41(2) .
C11E C17E 1.53(2) .
C12E C13E 1.39(2) .
C13E C14E 1.37(2) .
C14E C15E 1.36(2) .
C14E C14E 1.50(3) 2_656
C15E C16E 1.34(2) .
O11F C17F 1.259(19) .
O12F C17F 1.299(19) .
C11F C12F 1.38(2) .
C11F C16F 1.42(2) .
C11F C17F 1.48(2) .
C12F C13F 1.36(2) .
C13F C14F 1.43(2) .
C14F C15F 1.39(2) .
C14F C24F 1.41(2) .
C15F C16F 1.34(2) .
O21F C27F 1.266(19) .
O22F C27F 1.287(18) .
C21F C22F 1.39(2) .
C21F C26F 1.39(2) .
C21F C27F 1.50(2) .
C22F C23F 1.36(2) .
C23F C24F 1.46(2) .
C24F C25F 1.46(2) .
C25F C26F 1.40(2) .
O11G C17G 1.27(2) .
O12G C17G 1.30(2) .
C11G C16G 1.32(2) .
C11G C12G 1.36(2) .
C11G C17G 1.58(2) .
C12G C13G 1.41(2) .
C13G C14G 1.35(2) .
C14G C15G 1.40(2) .
C14G C14G 1.52(3) 2
C15G C16G 1.31(3) .
N11 C11 1.47(2) .
N12 C12 1.49(2) .
C11 C12 1.56(3) .
N21 C21 1.48(2) .
N22 C22 1.51(2) .
C21 C22 1.46(3) .
N31 C31 1.49(2) .
N32 C32 1.471(19) .
C31 C32 1.54(2) .
N41 C41 1.51(2) .
N42 C42 1.50(2) .
C41 C42 1.51(3) .
N51 C51 1.49(3) .
N52 C52 1.51(3) .
C51 C52 1.47(4) .
N61 C61 1.49(2) .
N62 C62 1.506(18) .
C61 C62 1.48(2) .
N71 C71 1.44(3) .
N72 C72 1.54(3) .
C71 C72 1.53(4) .
N81 C81 1.41(3) .
N82 C82 1.55(3) .
C81 C82 1.45(4) .
N100 O103 1.236(14) .
N100 O102 1.241(13) .
N100 O101 1.248(13) .
N200 O202 1.223(13) .
N200 O203 1.235(12) .
N200 O201 1.254(12) .
N300 O302 1.238(15) .
N300 O303 1.247(14) .
N300 O301 1.258(15) .
N400 O401 1.238(11) .
N400 O403 1.239(11) .
N400 O402 1.253(12) .
N500 O503 1.237(12) .
N500 O501 1.239(12) .
N500 O502 1.253(12) .
N600 O601 1.252(15) .
N600 O603 1.256(15) .
N600 O602 1.265(15) .
N700 O703 1.236(12) .
N700 O702 1.242(12) .
N700 O701 1.255(13) .
N800 O803 1.242(14) .
N800 O801 1.244(12) .
N800 O802 1.287(15) .
N900 O903 1.239(14) .
N900 O901 1.257(15) .
N900 O902 1.267(14) .
N110 O113 1.201(14) .
N110 O111 1.264(14) .
N110 O112 1.274(14) .
N120 O123 1.197(14) .
N120 O122 1.242(12) .
N120 O121 1.282(15) .
N130 O132 1.240(16) .
N130 O133 1.261(16) .
N130 O131 1.268(16) .
