#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:18:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180256 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/42/7114257.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_7114257
loop_
_publ_author_name
'Chand, Dillip Kumar'
'Biradha, Kumar'
'Fujita, Makoto'
'Sakamoto, Shigeru'
'Yamaguchi, Kentaro'
_publ_section_title
;
 A molecular sphere of octahedral symmetryElectronic supplementary
 information (ESI) available: crystallography section; Figs. S1???S8: 1H
 NMR spectrum for 1. 1H, H???H COSY, NOESY, C???H COSY, 13C, DEPT NMR and
 CSI???MS spectra for 2. See http://www.rsc.org/suppdata/cc/b2/b206625b/
;
_journal_issue                   21
_journal_name_full               'Chemical Communications'
_journal_page_first              2486
_journal_paper_doi               10.1039/b206625b
_journal_year                    2002
_chemical_formula_sum            'C192 H168 N36 O36 Pd6'
_chemical_formula_weight         4194.13
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           134
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2bc'
_symmetry_space_group_name_H-M   'P 42/n n m :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                   34.312(4)
_cell_length_b                   34.312(4)
_cell_length_c                   29.063(4)
_cell_measurement_temperature    193(2)
_cell_volume                     34216(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.748
_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  0.1662
_diffrn_reflns_av_sigmaI/netI    0.1029
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89663
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9339
_exptl_absorpt_correction_T_min  0.9339
_exptl_crystal_density_diffrn    0.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7800
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.201
_refine_diff_density_min         -0.739
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.397
_refine_ls_R_factor_all          0.2748
_refine_ls_R_factor_gt           0.1203
_refine_ls_shift/su_max          0.099
_refine_ls_shift/su_mean         0.010
_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          0.2800
_refine_ls_wR_factor_ref         0.3134
_reflns_number_gt                4117
_reflns_number_total             11580
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206625b.txt
_cod_data_source_block           nkb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        34217(7)
_cod_original_sg_symbol_H-M      P4(2)/nnm
_cod_database_code               7114257
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z+1/2'
'y, -x+1/2, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'y, x, -z'
'-y+1/2, -x+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z-1/2'
'-y, x-1/2, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-y, -x, z'
'y-1/2, x-1/2, 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 0.16283(6) 0.83717(6) 0.01551(10) 0.0625(5) Uani 1 2 d S
Pd2 Pd -0.00993(2) 1.00993(2) 0.24338(5) 0.0646(5) Uani 1 2 d S
Pd3 Pd 0.16205(7) 1.16205(7) 0.0000 0.0659(11) Uani 1 2 d S
C11 C 0.2149(2) 0.9926(5) -0.2080(3) 0.111(8) Uani 1 1 d G
C12 C 0.2272(4) 1.0279(4) -0.1896(5) 0.102(8) Uani 1 1 d G
H12 H 0.2183 1.0517 -0.2024 0.123 Uiso 1 1 calc R
C13 C 0.2526(4) 1.0283(3) -0.1523(5) 0.101(7) Uani 1 1 d G
C14 C 0.2657(2) 0.9934(5) -0.1334(3) 0.099(6) Uani 1 1 d G
H14 H 0.2830 0.9937 -0.1080 0.118 Uiso 1 1 calc R
C15 C 0.2534(4) 0.9581(3) -0.1519(5) 0.098(5) Uiso 1 1 d G
C16 C 0.2280(3) 0.9577(4) -0.1892(5) 0.090(7) Uani 1 1 d G
H16 H 0.2196 0.9336 -0.2018 0.108 Uiso 1 1 calc R
N11A N 0.06792(14) 0.9893(2) -0.2425(3) 0.061(3) Uani 1 1 d G
C11A C 0.0871(2) 0.9885(4) -0.2846(3) 0.103(6) Uani 1 1 d G
H11A H 0.0726 0.9872 -0.3124 0.124 Uiso 1 1 calc R
C12A C 0.1276(2) 0.9895(5) -0.2860(2) 0.124(9) Uani 1 1 d G
H12A H 0.1408 0.9889 -0.3148 0.149 Uiso 1 1 calc R
C13A C 0.14887(14) 0.9914(5) -0.2454(3) 0.127(8) Uani 1 1 d G
C14A C 0.1297(2) 0.9922(4) -0.2033(2) 0.089(5) Uani 1 1 d G
H14A H 0.1442 0.9935 -0.1755 0.106 Uiso 1 1 calc R
C15A C 0.0892(2) 0.9912(3) -0.2018(3) 0.068(4) Uani 1 1 d G
H15A H 0.0760 0.9918 -0.1731 0.082 Uiso 1 1 calc R
C16A C 0.1926(3) 0.9920(13) -0.2525(5) 0.195(14) Uani 1 1 d .
H16A H 0.2003 0.9687 -0.2704 0.234 Uiso 1 1 calc .
H16B H 0.1996 1.0153 -0.2708 0.234 Uiso 1 1 calc .
N21A N 0.1943(3) 1.1301(3) -0.0426(3) 0.062(4) Uani 1 1 d G
C21A C 0.2280(4) 1.1472(3) -0.0597(4) 0.089(6) Uani 1 1 d G
H21A H 0.2350 1.1728 -0.0506 0.107 Uiso 1 1 calc R
C22A C 0.2516(3) 1.1267(4) -0.0901(5) 0.113(8) Uani 1 1 d G
H22A H 0.2747 1.1383 -0.1018 0.136 Uiso 1 1 calc R
C23A C 0.2414(4) 1.0891(4) -0.1034(6) 0.140(11) Uani 1 1 d G
C24A C 0.2076(4) 1.0721(3) -0.0863(6) 0.114(8) Uani 1 1 d G
H24A H 0.2007 1.0464 -0.0954 0.137 Uiso 1 1 calc R
C25A C 0.1841(3) 1.0926(3) -0.0559(4) 0.090(5) Uani 1 1 d G
H25A H 0.1610 1.0809 -0.0442 0.108 Uiso 1 1 calc R
C26A C 0.2667(11) 1.0709(11) -0.1392(13) 0.215(16) Uiso 1 1 d .
H26A H 0.2938 1.0697 -0.1277 0.259 Uiso 1 1 calc .
H26B H 0.2665 1.0874 -0.1672 0.259 Uiso 1 1 calc .
N31A N 0.1931(4) 0.8630(3) -0.0325(4) 0.097(5) Uani 1 1 d G
C31A C 0.2275(4) 0.8458(3) -0.0473(5) 0.132(8) Uani 1 1 d G
H31A H 0.2351 0.8210 -0.0357 0.159 Uiso 1 1 calc R
C32A C 0.2510(4) 0.8648(4) -0.0792(6) 0.142(10) Uani 1 1 d G
H32A H 0.2745 0.8530 -0.0894 0.171 Uiso 1 1 calc R
C33A C 0.2400(4) 0.9010(5) -0.0963(5) 0.124(8) Uani 1 1 d G
C34A C 0.2055(4) 0.9182(3) -0.0814(5) 0.113(8) Uani 1 1 d G
H34A H 0.1980 0.9429 -0.0931 0.135 Uiso 1 1 calc R
C35A C 0.1821(3) 0.8992(3) -0.0495(5) 0.088(6) Uani 1 1 d G
H35A H 0.1585 0.9109 -0.0394 0.106 Uiso 1 1 calc R
C36A C 0.2694(7) 0.9257(9) -0.1294(11) 0.25(2) Uani 1 1 d .
H36A H 0.2916 0.9347 -0.1105 0.299 Uiso 1 1 calc .
H36B H 0.2799 0.9077 -0.1530 0.299 Uiso 1 1 calc .
C21 C -0.0092(7) 0.8030(3) 0.2320(3) 0.181(16) Uani 1 1 d G
C22 C -0.0423(5) 0.7882(4) 0.2107(6) 0.118(8) Uani 1 1 d G
H22 H -0.0674 0.7967 0.2201 0.141 Uiso 1 1 calc R
C23 C -0.0387(4) 0.7611(5) 0.1754(5) 0.088(5) Uiso 1 1 d G
C24 C -0.0020(6) 0.7488(3) 0.1615(3) 0.124(8) Uani 1 1 d G
H24 H 0.0005 0.7303 0.1373 0.149 Uiso 1 1 calc R
C25 C 0.0311(4) 0.7635(5) 0.1829(6) 0.174(16) Uani 1 1 d G
C26 C 0.0275(5) 0.7906(5) 0.2182(6) 0.145(14) Uani 1 1 d G
H26 H 0.0501 0.8007 0.2328 0.173 Uiso 1 1 calc R
N11B N -0.0092(3) 0.95262(16) 0.2501(4) 0.082(4) Uani 1 1 d G
C11B C -0.0095(5) 0.9373(2) 0.2944(3) 0.156(10) Uani 1 1 d G
H11B H -0.0092 0.9543 0.3202 0.187 Uiso 1 1 calc R
C12B C -0.0102(7) 0.8972(3) 0.3008(3) 0.199(14) Uani 1 1 d G
H12B H -0.0105 0.8867 0.3311 0.239 Uiso 1 1 calc R
C13B C -0.0106(6) 0.87235(16) 0.2630(3) 0.148(11) Uani 1 1 d G
C14B C -0.0103(5) 0.8877(2) 0.2188(3) 0.104(7) Uani 1 1 d G
H14B H -0.0106 0.8707 0.1929 0.125 Uiso 1 1 calc R
C15B C -0.0096(4) 0.9278(2) 0.2123(3) 0.084(5) Uani 1 1 d G
H15B H -0.0093 0.9383 0.1820 0.101 Uiso 1 1 calc R
C16B C -0.0113(19) 0.8290(4) 0.2706(6) 0.40(3) Uani 1 1 d .
H16C H 0.0108 0.8226 0.2912 0.475 Uiso 1 1 calc .
H16D H -0.0355 0.8228 0.2876 0.475 Uiso 1 1 calc .
N21B N -0.1333(4) 0.8105(4) 0.0494(4) 0.084(5) Uani 1 1 d G
C21B C -0.1508(4) 0.7774(4) 0.0677(5) 0.106(7) Uani 1 1 d G
H21B H -0.1751 0.7686 0.0558 0.127 Uiso 1 1 calc R
C22B C -0.1329(5) 0.7573(4) 0.1034(5) 0.133(10) Uani 1 1 d G
H22B H -0.1449 0.7347 0.1159 0.159 Uiso 1 1 calc R
C23B C -0.0975(5) 0.7702(5) 0.1208(5) 0.134(10) Uani 1 1 d G
C24B C -0.0799(4) 0.8033(5) 0.1025(6) 0.127(9) Uani 1 1 d G
H24B H -0.0557 0.8121 0.1144 0.152 Uiso 1 1 calc R
C25B C -0.0979(4) 0.8234(4) 0.0668(5) 0.128(9) Uani 1 1 d G
H25B H -0.0859 0.8460 0.0543 0.153 Uiso 1 1 calc R
C26B C -0.0789(7) 0.7472(12) 0.1593(13) 0.29(3) Uani 1 1 d .
H26C H -0.0766 0.7197 0.1492 0.343 Uiso 1 1 calc .
H26D H -0.0968 0.7477 0.1860 0.343 Uiso 1 1 calc .
N31B N 0.1319(3) 0.8086(3) 0.0638(3) 0.060(4) Uani 1 1 d G
C31B C 0.1460(3) 0.7746(3) 0.0839(4) 0.086(6) Uani 1 1 d G
H31B H 0.1708 0.7647 0.0752 0.103 Uiso 1 1 calc R
C32B C 0.1238(4) 0.7552(3) 0.1166(5) 0.142(11) Uani 1 1 d G
H32B H 0.1334 0.7319 0.1303 0.170 Uiso 1 1 calc R
C33B C 0.0875(3) 0.7697(4) 0.1293(5) 0.146(11) Uani 1 1 d G
C34B C 0.0735(3) 0.8036(4) 0.1093(5) 0.105(7) Uani 1 1 d G
H34B H 0.0487 0.8135 0.1179 0.126 Uiso 1 1 calc R
C35B C 0.0956(3) 0.8231(3) 0.0765(4) 0.062(4) Uiso 1 1 d G
H35B H 0.0860 0.8463 0.0628 0.074 Uiso 1 1 calc R
C36B C 0.0653(8) 0.7428(8) 0.1586(15) 0.32(3) Uani 1 1 d .
H36C H 0.0829 0.7315 0.1820 0.385 Uiso 1 1 calc .
H36D H 0.0550 0.7212 0.1395 0.385 Uiso 1 1 calc .
O101 O 0.2256(4) 1.2256(4) 0.0000 0.100(5) Uiso 1 2 d S
O102 O 0.2500 1.2500 0.0000 0.087(6) Uiso 1 4 d S
O103 O -0.2730(3) 1.2270(3) 0.5275(6) 0.095(4) Uiso 1 2 d S
O104 O 0.0982(3) 0.9018(3) 0.0037(3) 0.056(3) Uiso 1 2 d S
O105 O -0.0139(3) 1.0139(3) 0.3611(5) 0.114(5) Uiso 1 2 d S
C101 C -0.0085(6) 1.0085(6) 0.1388(10) 0.106(9) Uiso 1 2 d S
C102 C -0.2500 1.2500 0.4612(9) 0.068(7) Uiso 1 4 d S
C103 C -0.227(3) 1.227(3) 0.545(4) 0.32(6) Uiso 0.50 2 d SP
C104 C 0.113(2) 0.887(2) -0.126(4) 0.54(6) Uiso 1 2 d S
C105 C 0.0018(13) 0.9982(13) 0.402(3) 0.37(4) Uiso 1 2 d S
C106 C 0.3315(19) 1.112(2) -0.0053(17) 0.36(3) Uiso 1 1 d .
C107 C 0.0506(15) 0.9494(15) 0.0022(14) 0.26(3) Uiso 1 2 d S
C108 C 0.264(2) 1.044(2) 0.0110(16) 0.29(3) Uiso 1 1 d .
C109 C 0.274(3) 0.998(10) 0.006(2) 0.35(4) Uiso 1 1 d .
C110 C 0.0495(12) 0.9505(12) 0.1061(18) 0.23(2) Uiso 1 2 d S
C111 C 0.2745(11) 1.2221(11) -0.1261(14) 0.240(15) Uiso 1 1 d .
C112 C 0.0764(9) 1.0797(9) 0.0188(10) 0.200(14) Uiso 1 1 d .
C113 C -0.0818(19) 0.9286(19) 0.100(3) 0.37(4) Uiso 1 1 d .
C114 C -0.1367(18) 0.8920(16) 0.173(2) 0.34(3) Uiso 1 1 d .
C115 C 0.075(2) 0.925(2) -0.083(3) 0.38(5) Uiso 1 2 d S
C116 C -0.0046(8) 0.8672(5) 0.0948(6) 0.142(6) Uiso 1 1 d .
C117 C 0.2649(14) 0.9595(15) 0.0282(16) 0.261(18) Uiso 1 1 d .
C118 C -0.1133(12) 0.8671(13) 0.1969(15) 0.240(16) Uiso 1 1 d .
C119 C 0.1498(8) 0.8502(8) 0.1802(12) 0.152(11) Uiso 1 2 d S
C120 C -0.1769(18) 0.862(2) 0.174(2) 0.39(3) Uiso 1 1 d .
C121 C 0.4050(17) 1.1325(16) -0.1566(19) 0.39(3) Uiso 1 1 d .
C122 C 0.3490(12) 1.2500 -0.2500 0.220(17) Uiso 1 2 d S
C123 C 0.3395(10) 1.0102(13) 0.0950(12) 0.273(16) Uiso 1 1 d .
C124 C 0.3591(10) 0.8591(10) -0.1039(16) 0.231(19) Uiso 1 2 d S
C125 C 0.1440(6) 0.9968(10) -0.0758(7) 0.162(7) Uiso 1 1 d .
C126 C 0.3294(9) 0.8294(9) 0.0395(17) 0.242(19) Uiso 1 2 d S
C127 C -0.1810(12) 1.1810(12) 0.330(2) 0.31(3) Uiso 1 2 d S
C128 C -0.2500 1.2500 0.5340(19) 0.141(15) Uiso 1 4 d S
C129 C -0.1236(14) 0.8355(14) 0.2254(17) 0.292(19) Uiso 1 1 d .
C130 C 0.153(2) 0.857(2) -0.1723(13) 0.34(2) Uiso 1 1 d .
C131 C 0.3853(12) 0.9630(13) 0.0785(14) 0.264(18) Uiso 1 1 d .
C132 C -0.2276(10) 0.8690(9) 0.2626(13) 0.247(15) Uiso 1 1 d .
C133 C 0.3652(14) 0.997(2) -0.0742(16) 0.37(2) Uiso 1 1 d .
C134 C 0.3269(8) 1.1731(8) 0.0000 0.138(12) Uiso 1 2 d S
C135 C -0.0033(15) 1.0033(15) 0.124(3) 0.36(4) Uiso 1 2 d S
C136 C 0.444(3) 0.944(3) 0.178(5) 0.86(12) Uiso 1 2 d S
C137 C 0.3523(12) 1.1464(12) -0.1383(16) 0.255(17) Uiso 1 1 d .
C138 C 0.2402(9) 1.2257(8) -0.1503(11) 0.179(10) Uiso 1 1 d .
C139 C 0.0568(15) 0.9432(15) -0.097(2) 0.28(3) Uiso 1 2 d S
C140 C -0.1238(14) 0.8953(12) 0.2335(16) 0.267(17) Uiso 1 1 d .
C141 C -0.1578(10) 0.8918(8) 0.2131(11) 0.170(9) Uiso 1 1 d .
C142 C 0.2355(16) 1.003(3) 0.0168(15) 0.36(3) Uiso 1 1 d .
C143 C 0.3589(11) 1.2013(11) -0.2369(13) 0.258(15) Uiso 1 1 d .
C144 C 0.3585(18) 1.1760(15) -0.0155(19) 0.32(3) Uiso 1 1 d .
C145 C 0.3499(13) 0.9632(13) 0.0977(15) 0.29(2) Uiso 1 1 d .
C146 C -0.1897(14) 0.8800(12) 0.2351(15) 0.280(18) Uiso 1 1 d .
C147 C 0.3856(12) 1.0547(12) -0.1192(14) 0.265(18) Uiso 1 1 d .
C148 C 0.044(2) 0.915(2) 0.114(2) 0.55(5) Uiso 1 1 d .
C149 C -0.0143(5) 1.0143(5) 0.4116(8) 0.085(7) Uiso 1 2 d S
C150 C 0.3283(12) 1.1722(13) -0.1921(18) 0.28(2) Uiso 1 1 d .
C151 C 0.3695(16) 1.0574(17) 0.1047(19) 0.36(3) Uiso 1 1 d .
C152 C 0.286(2) 0.973(3) -0.004(2) 0.33(4) Uiso 1 1 d .
C153 C 0.3776(14) 0.9602(15) -0.0876(17) 0.30(2) Uiso 1 1 d .
C154 C 0.395(2) 0.895(2) -0.095(4) 0.59(6) Uiso 1 2 d S
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
N31A Pd1 N31A 88.4(8) 15_665 .
N31A Pd1 N31B 177.8(5) 15_665 15_665
N31A Pd1 N31B 90.0(5) . 15_665
N31A Pd1 N31B 90.0(5) 15_665 .
N31A Pd1 N31B 177.8(5) . .
N31B Pd1 N31B 91.6(6) 15_665 .
N11B Pd2 N11B 87.9(6) 15_665 .
N11B Pd2 N11A 175.1(4) 15_665 9_575
N11B Pd2 N11A 91.6(4) . 9_575
N11B Pd2 N11A 91.6(4) 15_665 7_465
N11B Pd2 N11A 175.1(4) . 7_465
N11A Pd2 N11A 88.5(5) 9_575 7_465
N21B Pd3 N21B 178.2(7) 15_665 9_575
N21B Pd3 N21A 85.0(7) 15_665 .
N21B Pd3 N21A 95.0(7) 9_575 .
N21B Pd3 N21A 95.0(7) 15_665 7_465
N21B Pd3 N21A 85.0(7) 9_575 7_465
N21A Pd3 N21A 179.6(7) . 7_465
C12 C11 C16 120.0 . .
C12 C11 C16A 120(2) . .
C16 C11 C16A 119(2) . .
C11 C12 C13 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C26A 127.0(18) . .
C12 C13 C26A 112.7(18) . .
C13 C14 C15 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C36A 113(2) . .
C16 C15 C36A 127(2) . .
C15 C16 C11 120.0 . .
C11A N11A C15A 120.0 . .
C11A N11A Pd2 117.6(5) . 9_575
C15A N11A Pd2 122.3(5) . 9_575
C12A C11A N11A 120.0 . .
C11A C12A C13A 120.0 . .
C14A C13A C12A 120.0 . .
C14A C13A C16A 126.2(8) . .
C12A C13A C16A 113.8(8) . .
C15A C14A C13A 120.0 . .
C14A C15A N11A 120.0 . .
C11 C16A C13A 112.8(9) . .
C21A N21A C25A 120.0 . .
C21A N21A Pd3 117.0(6) . .
C25A N21A Pd3 123.0(6) . .
C22A C21A N21A 120.0 . .
C21A C22A C23A 120.0 . .
C24A C23A C22A 120.0 . .
C24A C23A C26A 123.9(16) . .
C22A C23A C26A 115.9(17) . .
C25A C24A C23A 120.0 . .
C24A C25A N21A 120.0 . .
C23A C26A C13 112(2) . .
C31A N31A C35A 120.0 . .
C31A N31A Pd1 118.8(7) . .
C35A N31A Pd1 121.0(7) . .
N31A C31A C32A 120.0 . .
C33A C32A C31A 120.0 . .
C32A C33A C34A 120.0 . .
C32A C33A C36A 120.4(11) . .
C34A C33A C36A 119.3(12) . .
C33A C34A C35A 120.0 . .
C34A C35A N31A 120.0 . .
C15 C36A C33A 116.4(14) . .
C22 C21 C26 120.0 . .
C22 C21 C16B 122(3) . .
C26 C21 C16B 117(3) . .
C21 C22 C23 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 C26B 129(2) . .
C22 C23 C26B 111(2) . .
C23 C24 C25 120.0 . .
C26 C25 C24 120.0 . .
C26 C25 C36B 136(2) . .
C24 C25 C36B 104(2) . .
C25 C26 C21 120.0 . .
C11B N11B C15B 120.0 . .
C11B N11B Pd2 117.9(5) . .
C15B N11B Pd2 122.1(5) . .
C12B C11B N11B 120.0 . .
C11B C12B C13B 120.0 . .
C12B C13B C14B 120.0 . .
C12B C13B C16B 119.4(9) . .
C14B C13B C16B 120.6(9) . .
C13B C14B C15B 120.0 . .
C14B C15B N11B 120.0 . .
C21 C16B C13B 120.1(13) . .
C21B N21B C25B 120.0 . .
C21B N21B Pd3 116.7(7) . 9_575
C25B N21B Pd3 123.2(7) . 9_575
N21B C21B C22B 120.0 . .
C23B C22B C21B 120.0 . .
C22B C23B C24B 120.0 . .
C22B C23B C26B 118.1(13) . .
C24B C23B C26B 121.9(13) . .
C25B C24B C23B 120.0 . .
C24B C25B N21B 120.0 . .
C23B C26B C23 116.2(17) . .
C31B N31B C35B 120.0 . .
C31B N31B Pd1 121.2(6) . .
C35B N31B Pd1 118.8(6) . .
N31B C31B C32B 120.0 . .
C33B C32B C31B 120.0 . .
C32B C33B C34B 120.0 . .
C32B C33B C36B 113.2(11) . .
C34B C33B C36B 126.1(11) . .
C35B C34B C33B 120.0 . .
C34B C35B N31B 120.0 . .
C33B C36B C25 111.8(16) . .
O101 O102 O101 180.0(9) 2_575 .
C128 O103 C103 44(3) . .
C128 O103 C103 44(3) . 2_475
C103 O103 C103 84(7) . 2_475
C105 O105 C149 33(3) . .
C128 C103 O103 44(3) . 2_475
C128 C103 O103 44(3) . .
O103 C103 O103 86(6) 2_475 .
C149 C105 O105 77(6) . .
C142 C108 C109 48(4) . .
C152 C109 C117 58(10) . .
C152 C109 C142 126(10) . .
C117 C109 C142 79(10) . .
C152 C109 C108 161(10) . .
C117 C109 C108 141(8) . .
C142 C109 C108 70(10) . .
C148 C110 C148 106(9) 15_665 .
C138 C111 C138 61(3) . 2_575
C141 C114 C118 82(4) . .
C141 C114 C120 64(3) . .
C118 C114 C120 95(4) . .
C141 C114 C140 46(2) . .
C118 C114 C140 53(3) . .
C120 C114 C140 102(4) . .
C152 C117 C109 41(8) . .
C152 C117 C142 84(5) . .
C109 C117 C142 48(5) . .
C114 C118 C129 129(5) . .
C114 C118 C140 80(4) . .
C129 C118 C140 91(4) . .
C114 C118 C141 49(3) . .
C129 C118 C141 90(3) . .
C140 C118 C141 46(2) . .
C114 C120 C141 48(3) . .
C114 C120 C146 90(4) . .
C141 C120 C146 42(2) . .
C137 C121 C151 114(4) . 8_665
C143 C122 C143 158(4) 6_574 .
C145 C123 C151 134(3) . .
O103 C128 O103 161(6) . 2_475
O103 C128 C103 92.6(10) . .
O103 C128 C103 92.6(10) 2_475 .
O103 C128 C103 92.6(11) . 2_475
O103 C128 C103 92.6(10) 2_475 2_475
C103 C128 C103 148(10) . 2_475
C118 C129 C143 174(4) . 13_576
C118 C129 C140 46(2) . .
C143 C129 C140 129(3) 13_576 .
C146 C132 C132 122(4) . 5_455
C144 C134 C144 108(6) . 8_665
C111 C138 C138 76(2) . 2_575
C111 C138 C111 97(3) . 2_575
C138 C138 C111 42.3(12) 2_575 2_575
C141 C140 C118 80(3) . .
C141 C140 C114 49(3) . .
C118 C140 C114 47(3) . .
C141 C140 C129 82(3) . .
C118 C140 C129 43(2) . .
C114 C140 C129 80(3) . .
C146 C141 C114 147(4) . .
C146 C141 C140 123(4) . .
C114 C141 C140 85(4) . .
C146 C141 C120 79(3) . .
C114 C141 C120 68(3) . .
C140 C141 C120 135(4) . .
C146 C141 C118 133(3) . .
C114 C141 C118 49(3) . .
C140 C141 C118 54(2) . .
C120 C141 C118 82(3) . .
C109 C142 C108 62(10) . .
C109 C142 C117 53(10) . .
C108 C142 C117 112(4) . .
C122 C143 C129 128(3) . 13_675
C122 C143 C150 122(3) . .
C129 C143 C150 103(3) 13_675 .
C106 C144 C134 124(7) 8_665 .
C106 C144 C144 98(5) 8_665 8_665
C134 C144 C144 36(3) . 8_665
C131 C145 C123 101(4) . .
C141 C146 C132 176(4) . .
C141 C146 C120 58(3) . .
C132 C146 C120 125(4) . .
C105 C149 O105 70(6) . .
C123 C151 C121 129(4) . 8_665
C109 C152 C117 81(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N31A 1.951(9) 15_665
Pd1 N31A 1.951(9) .
Pd1 N31B 2.015(8) 15_665
Pd1 N31B 2.015(8) .
Pd2 N11B 1.977(5) 15_665
Pd2 N11B 1.977(5) .
Pd2 N11A 1.990(5) 9_575
Pd2 N11A 1.990(5) 7_465
Pd3 N21B 1.980(9) 15_665
Pd3 N21B 1.980(9) 9_575
Pd3 N21A 1.987(8) .
Pd3 N21A 1.987(8) 7_465
C11 C12 1.3900 .
C11 C16 1.3900 .
C11 C16A 1.503(15) .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 C26A 1.59(4) .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 C36A 1.40(2) .
N11A C11A 1.3900 .
N11A C15A 1.3900 .
N11A Pd2 1.990(5) 9_575
C11A C12A 1.3900 .
C12A C13A 1.3900 .
C13A C14A 1.3900 .
C13A C16A 1.514(12) .
C14A C15A 1.3900 .
N21A C21A 1.3900 .
N21A C25A 1.3900 .
C21A C22A 1.3900 .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C23A C26A 1.49(4) .
C24A C25A 1.3900 .
N31A C31A 1.3900 .
N31A C35A 1.3900 .
C31A C32A 1.3900 .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C33A C36A 1.63(2) .
C34A C35A 1.3900 .
C21 C22 1.3900 .
C21 C26 1.3900 .
C21 C16B 1.434(17) .
C22 C23 1.3900 .
C23 C24 1.3900 .
C23 C26B 1.53(3) .
C24 C25 1.3900 .
C25 C26 1.3900 .
C25 C36B 1.54(3) .
N11B C11B 1.3900 .
N11B C15B 1.3900 .
C11B C12B 1.3900 .
C12B C13B 1.3900 .
C13B C14B 1.3900 .
C13B C16B 1.503(15) .
C14B C15B 1.3900 .
N21B C21B 1.3900 .
N21B C25B 1.3900 .
N21B Pd3 1.980(9) 9_575
C21B C22B 1.3900 .
C22B C23B 1.3900 .
C23B C24B 1.3900 .
C23B C26B 1.51(3) .
C24B C25B 1.3900 .
N31B C31B 1.3900 .
N31B C35B 1.3900 .
C31B C32B 1.3900 .
C32B C33B 1.3900 .
C33B C34B 1.3900 .
C33B C36B 1.467(19) .
C34B C35B 1.3900 .
O101 O102 1.185(18) .
O102 O101 1.185(18) 2_575
O103 C128 1.133(17) .
O103 C103 1.64(9) .
O103 C103 1.64(9) 2_475
O105 C105 1.41(7) .
O105 C149 1.47(3) .
C103 C128 1.14(12) .
C103 O103 1.64(9) 2_475
C105 C149 0.82(7) .
C106 C144 1.20(7) 8_665
C108 C142 1.74(9) .
C108 C109 1.6(3) .
C109 C152 1.0(3) .
C109 C117 1.5(3) .
C109 C142 1.38(9) .
C110 C148 1.25(8) 15_665
C110 C148 1.25(8) .
C111 C138 1.38(4) .
C111 C138 1.99(4) 2_575
C112 C112 1.10(6) 7_465
C114 C141 1.38(6) .
C114 C118 1.37(6) .
C114 C120 1.73(7) .
C114 C140 1.83(7) .
C115 C139 1.00(11) .
C117 C152 1.28(10) .
C117 C142 1.83(10) .
C118 C129 1.41(5) .
C118 C140 1.48(5) .
C118 C141 1.81(5) .
C120 C141 1.67(7) .
C120 C146 1.94(7) .
C121 C137 1.94(7) .
C121 C151 1.99(7) 8_665
C122 C143 1.75(4) 6_574
C122 C143 1.75(4) .
C123 C145 1.65(5) .
C123 C151 1.94(7) .
C124 C154 1.78(11) .
C128 O103 1.133(17) 2_475
C128 C103 1.14(12) 2_475
C129 C143 1.78(5) 13_576
C129 C140 2.07(6) .
C131 C145 1.34(5) .
C132 C146 1.57(5) .
C132 C132 1.70(6) 5_455
C133 C153 1.40(8) .
C134 C144 1.18(6) .
C134 C144 1.18(6) 8_665
C138 C138 1.80(6) 2_575
C138 C111 1.99(4) 2_575
C140 C141 1.31(5) .
C141 C146 1.33(5) .
C143 C129 1.78(5) 13_675
C143 C150 1.95(5) .
C144 C106 1.20(7) 8_665
C144 C144 1.90(11) 8_665
C151 C121 1.99(7) 8_665
