#------------------------------------------------------------------------------
#$Date: 2018-08-14 13:09:22 +0300 (Tue, 14 Aug 2018) $
#$Revision: 209673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/38/7103824.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_7103824
loop_
_publ_author_name
'Yoshizawa, Michito'
'Nagao, Muneki'
'Umemoto, Kazuhiko'
'Biradha, Kumar'
'Fujita, Makoto'
'Sakamoto, Shigeru'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Side chain-directed assembly of triangular molecular panels into a
 tetrahedron vs. open cone
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   15
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1808
_journal_page_last               1809
_journal_paper_doi               10.1039/b305129c
_journal_year                    2003
_chemical_formula_sum            'C101 H174 Br4 N48 O73 Pd8'
_chemical_formula_weight         4399.72
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.253(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.439(4)
_cell_length_b                   44.137(6)
_cell_length_c                   27.987(4)
_cell_measurement_temperature    173(2)
_cell_volume                     37088(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.4402
_diffrn_reflns_av_sigmaI/netI    0.7382
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44275
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    1.714
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             17664
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.203
_refine_ls_extinction_coef       0.000324(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1863
_refine_ls_number_reflns         32651
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.3216
_refine_ls_R_factor_gt           0.1073
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.011
_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          0.2412
_refine_ls_wR_factor_ref         0.2806
_reflns_number_gt                9321
_reflns_number_total             32651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b305129c.txt
_cod_data_source_block           bk81n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7103824
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.29735(6) -0.03802(3) 0.24205(6) 0.0645(5) Uani 1 1 d . . .
Pd2 Pd 0.39489(6) 0.07832(4) 0.08903(6) 0.0631(5) Uani 1 1 d . . .
Pd3 Pd 0.19309(7) 0.02030(4) 0.36360(7) 0.0841(7) Uani 1 1 d . . .
Pd4 Pd 0.02864(5) 0.14276(3) -0.06408(5) 0.0475(4) Uani 1 1 d . . .
Pd5 Pd -0.01283(5) 0.23633(3) 0.06764(5) 0.0524(5) Uani 1 1 d . . .
Pd6 Pd 0.26475(5) 0.14031(3) -0.07976(5) 0.0482(4) Uani 1 1 d . . .
Pd7 Pd 0.24856(5) 0.17965(3) 0.44621(5) 0.0453(4) Uani 1 1 d . . .
Pd8 Pd 0.17262(5) 0.27416(3) 0.29407(5) 0.0466(4) Uani 1 1 d . . .
C1 C 0.8163(8) 0.1340(4) 0.3365(9) 0.091(9) Uani 1 1 d . . .
Br1 Br 0.78703(10) 0.15804(6) 0.27789(12) 0.1107(10) Uani 1 1 d . . .
Br2 Br 0.78268(12) 0.13837(6) 0.38216(13) 0.1383(13) Uani 1 1 d . . .
Br3 Br 0.87573(10) 0.14837(6) 0.36342(11) 0.1076(10) Uani 1 1 d . . .
Br4 Br 0.81769(9) 0.09209(5) 0.31700(9) 0.0888(8) Uani 1 1 d . . .
N100 N 0.4267(7) 0.2605(9) 0.0876(9) 0.19(2) Uani 1 1 d . . .
O101 O 0.4558(6) 0.2635(3) 0.0704(6) 0.108(6) Uani 1 1 d . . .
O102 O 0.4088(6) 0.2851(4) 0.0968(7) 0.135(8) Uani 1 1 d . . .
O103 O 0.4105(9) 0.2358(6) 0.1022(9) 0.208(16) Uani 1 1 d . . .
N200 N 0.2383(6) 0.1405(4) 0.6833(6) 0.069(6) Uani 1 1 d . . .
O201 O 0.1992(6) 0.1326(3) 0.6789(6) 0.114(6) Uani 1 1 d . . .
O202 O 0.2688(5) 0.1273(3) 0.7159(6) 0.098(6) Uani 1 1 d . . .
O203 O 0.2438(5) 0.1621(3) 0.6584(5) 0.087(5) Uani 1 1 d . . .
N300 N 0.8726(6) 0.2265(4) 0.9586(6) 0.071(6) Uani 1 1 d D . .
O301 O 0.8488(5) 0.2294(3) 0.9143(5) 0.085(5) Uani 1 1 d D . .
O302 O 0.8958(5) 0.2463(3) 0.9812(5) 0.076(5) Uani 1 1 d D . .
O303 O 0.8712(5) 0.2008(3) 0.9784(5) 0.087(5) Uani 1 1 d D . .
N400 N 0.7158(9) 0.2074(5) 0.2070(7) 0.25(3) Uani 1 1 d D . .
O401 O 0.6901(7) 0.2239(4) 0.1749(7) 0.157(9) Uani 1 1 d D . .
O402 O 0.7506(9) 0.1974(7) 0.2054(12) 0.271 Uiso 1 1 d D . .
O403 O 0.6991(6) 0.1998(4) 0.2431(8) 0.161(9) Uani 1 1 d D . .
N500 N 0.1694(5) 0.2564(4) 0.4530(6) 0.050(5) Uani 1 1 d . . .
O501 O 0.1974(4) 0.2522(3) 0.4913(5) 0.058(4) Uani 1 1 d . . .
O502 O 0.1594(4) 0.2834(3) 0.4369(4) 0.067(4) Uani 1 1 d . . .
O503 O 0.1486(4) 0.2354(3) 0.4262(4) 0.053(3) Uani 1 1 d . . .
N600 N 1.0821(5) 0.2609(4) 1.1798(6) 0.066(5) Uani 1 1 d . . .
O601 O 1.0820(6) 0.2715(4) 1.2189(5) 0.132(8) Uani 1 1 d . . .
O602 O 1.0973(4) 0.2351(3) 1.1785(4) 0.062(4) Uani 1 1 d . . .
O603 O 1.0667(6) 0.2740(3) 1.1401(6) 0.114(6) Uani 1 1 d . . .
N700 N 0.6421(6) 0.1645(5) 0.6505(6) 0.107(9) Uani 1 1 d D . .
O701 O 0.6290(6) 0.1610(3) 0.6048(6) 0.120(7) Uani 1 1 d D . .
O702 O 0.6229(6) 0.1513(4) 0.6733(5) 0.123(7) Uani 1 1 d D . .
O703 O 0.6718(5) 0.1823(4) 0.6678(6) 0.110(7) Uani 1 1 d D . .
N800 N 0.6625(7) 0.4392(5) 0.3837(9) 0.134(11) Uiso 1 1 d D . .
O801 O 0.7001(7) 0.4434(4) 0.4126(7) 0.164(9) Uani 1 1 d D . .
O802 O 0.6617(9) 0.4205(6) 0.3556(12) 0.277(18) Uani 1 1 d D . .
O803 O 0.6307(7) 0.4532(6) 0.3848(13) 0.278(18) Uani 1 1 d D . .
N900 N 0.6505(6) 0.5137(5) 0.1964(6) 0.081(7) Uani 1 1 d . . .
O901 O 0.6831(5) 0.5311(3) 0.2079(5) 0.086(5) Uani 1 1 d . . .
O902 O 0.6546(6) 0.4869(3) 0.2117(6) 0.118(8) Uani 1 1 d . . .
O903 O 0.6145(6) 0.5235(4) 0.1694(7) 0.121(7) Uani 1 1 d . . .
N110 N 1.3204(13) 0.0489(10) 0.9048(15) 0.237 Uiso 1 1 d . . .
O111 O 1.3238(8) 0.0158(8) 0.8862(9) 0.224(13) Uani 1 1 d . . .
O112 O 1.3273(7) 0.0691(4) 0.8824(8) 0.147(9) Uani 1 1 d . . .
O113 O 1.3078(8) 0.0465(3) 0.9406(8) 0.150(9) Uani 1 1 d . . .
N120 N 0.1446(5) 0.1413(3) -0.0735(7) 0.075(6) Uani 1 1 d D . .
O121 O 0.1081(6) 0.1321(7) -0.0960(6) 0.241(16) Uani 1 1 d D . .
O122 O 0.1616(4) 0.1415(3) -0.0304(4) 0.073(5) Uani 1 1 d D . .
O123 O 0.1614(6) 0.1481(5) -0.1111(6) 0.164(10) Uani 1 1 d D . .
N130 N 0.4706(9) 0.2589(6) 0.7098(10) 0.209 Uiso 1 1 d D . .
O131 O 0.4368(9) 0.2742(6) 0.6921(11) 0.261(14) Uiso 1 1 d D . .
O132 O 0.4732(9) 0.2321(6) 0.7039(10) 0.246(13) Uiso 1 1 d D . .
O133 O 0.5000 0.2751(6) 0.7500 0.167(11) Uiso 1 2 d SD . .
N150 N 1.2251(8) -0.1051(6) 0.9209(8) 0.149(9) Uiso 1 1 d D . .
O151 O 1.2413(11) -0.0800(7) 0.9267(11) 0.289(16) Uiso 1 1 d D . .
O152 O 1.1955(9) -0.1174(6) 0.9320(9) 0.238(13) Uiso 1 1 d D . .
O153 O 1.2156(4) -0.1048(3) 0.8687(5) 0.081(4) Uiso 1 1 d D . .
N140 N 1.3471(9) 0.0160(7) 1.1635(12) 0.186 Uani 1 1 d . . .
O141 O 1.3218(5) 0.0335(3) 1.1626(5) 0.075 Uani 1 1 d . . .
O142 O 1.3582(8) -0.0066(4) 1.1918(10) 0.195 Uani 1 1 d . . .
O143 O 1.3782(10) 0.0203(6) 1.1506(10) 0.224 Uiso 1 1 d . . .
C11A C 0.2284(6) 0.2123(4) 0.0581(6) 0.041(5) Uani 1 1 d . . .
C12A C 0.2446(6) 0.2258(4) 0.1039(6) 0.047(5) Uani 1 1 d . . .
H12A H 0.2750 0.2294 0.1174 0.056 Uiso 1 1 calc R . .
C13A C 0.2141(5) 0.2342(4) 0.1308(5) 0.036(4) Uani 1 1 d . . .
C14A C 0.1721(5) 0.2248(4) 0.1118(6) 0.046(5) Uani 1 1 d . . .
H14A H 0.1538 0.2271 0.1322 0.055 Uiso 1 1 calc R . .
C15A C 0.1516(6) 0.2112(4) 0.0628(6) 0.044(5) Uani 1 1 d . . .
C16A C 0.1826(5) 0.2066(3) 0.0379(6) 0.035(4) Uani 1 1 d . . .
H16A H 0.1726 0.1991 0.0054 0.042 Uiso 1 1 calc R . .
N21A N 0.2776(5) 0.1756(3) -0.0332(5) 0.047(4) Uani 1 1 d . . .
C21A C 0.2507(6) 0.1824(4) -0.0052(6) 0.043(5) Uani 1 1 d . . .
H21A H 0.2255 0.1706 -0.0083 0.052 Uiso 1 1 calc R . .
C22A C 0.2599(6) 0.2069(4) 0.0289(6) 0.048(5) Uani 1 1 d . . .
C23A C 0.2931(6) 0.2265(4) 0.0302(6) 0.043(5) Uani 1 1 d . . .
H23A H 0.2970 0.2440 0.0496 0.052 Uiso 1 1 calc R . .
C24A C 0.3217(7) 0.2195(4) 0.0010(7) 0.076(7) Uani 1 1 d . . .
H24A H 0.3464 0.2314 0.0019 0.091 Uiso 1 1 calc R . .
C25A C 0.3104(6) 0.1930(4) -0.0303(6) 0.053(6) Uani 1 1 d . . .
H25A H 0.3287 0.1882 -0.0499 0.063 Uiso 1 1 calc R . .
N31A N 0.2184(5) 0.2674(3) 0.2567(5) 0.045(4) Uani 1 1 d . . .
C31A C 0.2050(7) 0.2528(4) 0.2129(7) 0.062(6) Uani 1 1 d . . .
H31A H 0.1762 0.2450 0.2028 0.074 Uiso 1 1 calc R . .
C32A C 0.2311(6) 0.2486(4) 0.1818(7) 0.045(5) Uani 1 1 d . . .
C33A C 0.2716(7) 0.2600(5) 0.1995(7) 0.075(7) Uani 1 1 d . . .
H33A H 0.2905 0.2592 0.1796 0.090 Uiso 1 1 calc R . .
C34A C 0.2870(6) 0.2731(5) 0.2459(8) 0.085(8) Uani 1 1 d . . .
H34A H 0.3167 0.2786 0.2590 0.102 Uiso 1 1 calc R . .
C35A C 0.2576(6) 0.2777(5) 0.2721(6) 0.065(7) Uani 1 1 d . . .
H35A H 0.2665 0.2886 0.3019 0.079 Uiso 1 1 calc R . .
N41A N 0.0490(5) 0.1778(3) -0.0108(4) 0.043(4) Uani 1 1 d . . .
N42A N 0.0304(4) 0.2142(3) 0.0382(5) 0.037(4) Uani 1 1 d . . .
C41A C 0.1062(6) 0.2039(4) 0.0426(7) 0.049(5) Uani 1 1 d . . .
C42A C 0.0922(6) 0.1817(4) 0.0091(6) 0.036(4) Uiso 1 1 d . . .
H42A H 0.1125 0.1694 0.0000 0.043 Uiso 1 1 calc R . .
C43A C 0.0176(5) 0.1929(4) 0.0012(6) 0.034(5) Uani 1 1 d . . .
C44A C 0.0715(6) 0.2201(4) 0.0578(6) 0.051(5) Uani 1 1 d . . .
H44A H 0.0797 0.2350 0.0823 0.061 Uiso 1 1 calc R . .
C45A C -0.0280(6) 0.1880(4) -0.0214(6) 0.049(5) Uani 1 1 d . . .
H45A H -0.0449 0.2015 -0.0073 0.073 Uiso 1 1 calc R . .
H45B H -0.0352 0.1674 -0.0158 0.073 Uiso 1 1 calc R . .
H45C H -0.0350 0.1916 -0.0567 0.073 Uiso 1 1 calc R . .
C11B C 0.1415(6) 0.0609(5) 0.0484(6) 0.061(6) Uani 1 1 d . . .
C12B C 0.1499(6) 0.0327(4) 0.0720(6) 0.052(5) Uani 1 1 d . . .
H12B H 0.1268 0.0223 0.0793 0.062 Uiso 1 1 calc R . .
C13B C 0.1907(6) 0.0205(4) 0.0844(6) 0.050(5) Uani 1 1 d . . .
C14B C 0.2225(5) 0.0343(4) 0.0696(6) 0.040(5) Uani 1 1 d . . .
H14B H 0.2502 0.0250 0.0765 0.048 Uiso 1 1 calc R . .
C15B C 0.2165(7) 0.0611(4) 0.0452(6) 0.052(6) Uani 1 1 d . . .
C16B C 0.1776(6) 0.0753(4) 0.0362(6) 0.050(5) Uani 1 1 d . . .
H16B H 0.1740 0.0945 0.0221 0.060 Uiso 1 1 calc R . .
N21B N 0.0456(5) 0.1118(3) -0.0073(5) 0.047(4) Uani 1 1 d . . .
C21B C 0.0813(7) 0.0988(4) 0.0006(6) 0.055(6) Uani 1 1 d . . .
H21B H 0.0981 0.1027 -0.0210 0.067 Uiso 1 1 calc R . .
C22B C 0.0992(6) 0.0779(4) 0.0406(6) 0.051(6) Uani 1 1 d . . .
C23B C 0.0748(6) 0.0737(4) 0.0745(8) 0.065(7) Uani 1 1 d . . .
H23B H 0.0845 0.0612 0.1023 0.078 Uiso 1 1 calc R . .
C24B C 0.0391(7) 0.0879(4) 0.0644(6) 0.065(6) Uani 1 1 d . . .
H24B H 0.0226 0.0854 0.0868 0.078 Uiso 1 1 calc R . .
C25B C 0.0194(6) 0.1081(4) 0.0220(7) 0.062(6) Uani 1 1 d . . .
H25B H -0.0083 0.1173 0.0163 0.075 Uiso 1 1 calc R . .
N31B N 0.2438(5) -0.0362(3) 0.1807(5) 0.051(4) Uani 1 1 d . . .
C31B C 0.2363(7) -0.0126(4) 0.1529(6) 0.051(6) Uani 1 1 d . . .
H31B H 0.2575 0.0027 0.1607 0.061 Uiso 1 1 calc R . .
C32B C 0.2004(7) -0.0084(4) 0.1133(8) 0.060(7) Uani 1 1 d . . .
C33B C 0.1704(8) -0.0311(5) 0.0996(7) 0.084(8) Uani 1 1 d . . .
H33B H 0.1453 -0.0290 0.0720 0.100 Uiso 1 1 calc R . .
C34B C 0.1777(7) -0.0570(5) 0.1266(8) 0.077(7) Uani 1 1 d . . .
H34B H 0.1576 -0.0730 0.1172 0.093 Uiso 1 1 calc R . .
C35B C 0.2135(7) -0.0601(4) 0.1671(7) 0.054(6) Uani 1 1 d . . .
H35B H 0.2180 -0.0779 0.1858 0.065 Uiso 1 1 calc R . .
N41B N 0.2773(5) 0.1098(3) -0.0210(5) 0.051(4) Uani 1 1 d . . .
N42B N 0.3319(5) 0.0850(3) 0.0436(5) 0.050(4) Uani 1 1 d . . .
C41B C 0.2515(6) 0.0775(4) 0.0301(6) 0.048(5) Uani 1 1 d . . .
C42B C 0.2955(8) 0.0721(4) 0.0542(7) 0.066(7) Uani 1 1 d . . .
H42B H 0.3017 0.0584 0.0806 0.079 Uiso 1 1 calc R . .
C43B C 0.3198(6) 0.1043(4) 0.0030(6) 0.043(5) Uani 1 1 d . . .
C44B C 0.2438(7) 0.0973(4) -0.0093(6) 0.054(6) Uani 1 1 d . . .
H44B H 0.2147 0.1019 -0.0278 0.065 Uiso 1 1 calc R . .
C45B C 0.3565(5) 0.1170(4) -0.0123(6) 0.046(5) Uani 1 1 d . . .
H45D H 0.3449 0.1298 -0.0409 0.069 Uiso 1 1 calc R . .
H45E H 0.3735 0.1008 -0.0207 0.069 Uiso 1 1 calc R . .
H45F H 0.3754 0.1286 0.0147 0.069 Uiso 1 1 calc R . .
C11C C 0.3354(8) 0.1183(4) 0.2404(7) 0.081(7) Uani 1 1 d . . .
C12C C 0.3424(7) 0.1366(4) 0.2811(6) 0.068(7) Uani 1 1 d . . .
H12C H 0.3581 0.1546 0.2820 0.082 Uiso 1 1 calc R . .
C13C C 0.3274(6) 0.1295(4) 0.3200(7) 0.054(6) Uani 1 1 d . . .
C14C C 0.3062(7) 0.1037(4) 0.3219(6) 0.060(6) Uani 1 1 d . . .
H14C H 0.2949 0.0997 0.3485 0.071 Uiso 1 1 calc R . .
C15C C 0.3011(8) 0.0824(4) 0.2827(7) 0.081(8) Uani 1 1 d . . .
C16C C 0.3158(9) 0.0887(4) 0.2413(7) 0.098(9) Uani 1 1 d . . .
H16C H 0.3132 0.0747 0.2158 0.118 Uiso 1 1 calc R . .
N21C N 0.3813(5) 0.1120(2) 0.1309(4) 0.077(6) Uani 1 1 d G . .
C21C C 0.3667(5) 0.1044(2) 0.1716(4) 0.083(8) Uani 1 1 d G . .
H21C H 0.3692 0.0846 0.1832 0.100 Uiso 1 1 calc R . .
C22C C 0.3482(5) 0.1265(3) 0.1948(4) 0.072(6) Uiso 1 1 d G . .
C23C C 0.3444(5) 0.1561(3) 0.1774(6) 0.126(11) Uani 1 1 d G . .
H23C H 0.3321 0.1709 0.1930 0.152 Uiso 1 1 calc R . .
C24C C 0.3591(6) 0.1638(2) 0.1368(6) 0.131(10) Uiso 1 1 d G . .
H24C H 0.3565 0.1836 0.1251 0.157 Uiso 1 1 calc R . .
C25C C 0.3775(6) 0.1417(3) 0.1135(5) 0.56(3) Uani 1 1 d G . .
H25C H 0.3873 0.1468 0.0863 0.673 Uiso 1 1 calc R . .
N31C N 0.2990(5) 0.1763(3) 0.4179(5) 0.050(4) Uani 1 1 d . . .
C31C C 0.2967(6) 0.1568(4) 0.3821(6) 0.042(5) Uani 1 1 d . . .
H31C H 0.2707 0.1455 0.3701 0.050 Uiso 1 1 calc R . .
C32C C 0.3295(7) 0.1524(4) 0.3619(6) 0.059(6) Uani 1 1 d . . .
C33C C 0.3708(7) 0.1689(4) 0.3817(8) 0.077(7) Uani 1 1 d . . .
H33C H 0.3947 0.1659 0.3691 0.092 Uiso 1 1 calc R . .
C34C C 0.3736(7) 0.1899(4) 0.4211(7) 0.076(7) Uani 1 1 d . . .
H34C H 0.3991 0.2011 0.4361 0.091 Uiso 1 1 calc R . .
C35C C 0.3356(7) 0.1922(4) 0.4351(7) 0.060(7) Uani 1 1 d . . .
H35C H 0.3357 0.2066 0.4594 0.072 Uiso 1 1 calc R . .
N41C N 0.2744(5) -0.0010(3) 0.2713(5) 0.053(5) Uani 1 1 d . . .
N42C N 0.2328(5) 0.0204(3) 0.3176(5) 0.056(5) Uani 1 1 d . . .
C41C C 0.2794(7) 0.0523(4) 0.2837(7) 0.067(7) Uani 1 1 d . . .
C42C C 0.2914(7) 0.0246(4) 0.2649(6) 0.070(7) Uani 1 1 d . . .
H42C H 0.3122 0.0251 0.2473 0.084 Uiso 1 1 calc R . .
C43C C 0.2435(7) -0.0042(4) 0.2962(7) 0.072(7) Uani 1 1 d . . .
C44C C 0.2529(7) 0.0489(4) 0.3127(6) 0.066(7) Uani 1 1 d . . .
H44C H 0.2472 0.0655 0.3302 0.080 Uiso 1 1 calc R . .
C45C C 0.2278(7) -0.0324(3) 0.3052(7) 0.070(7) Uani 1 1 d . . .
H45G H 0.2066 -0.0299 0.3234 0.105 Uiso 1 1 calc R . .
H45H H 0.2523 -0.0445 0.3244 0.105 Uiso 1 1 calc R . .
H45I H 0.2139 -0.0422 0.2739 0.105 Uiso 1 1 calc R . .
C11D C 0.0435(6) 0.1508(4) 0.2091(6) 0.045(5) Uani 1 1 d . . .
C12D C 0.0495(6) 0.1195(5) 0.2163(6) 0.059(7) Uani 1 1 d . . .
H12D H 0.0292 0.1059 0.1963 0.070 Uiso 1 1 calc R . .
C13D C 0.0848(7) 0.1094(4) 0.2523(7) 0.063(7) Uani 1 1 d . . .
C14D C 0.1173(6) 0.1274(4) 0.2846(6) 0.048(5) Uani 1 1 d . . .
H14D H 0.1407 0.1196 0.3103 0.057 Uiso 1 1 calc R . .
C15D C 0.1113(6) 0.1600(4) 0.2740(6) 0.048(5) Uani 1 1 d . . .
C16D C 0.0742(6) 0.1701(4) 0.2396(6) 0.046(5) Uani 1 1 d . . .
H16D H 0.0691 0.1909 0.2364 0.055 Uiso 1 1 calc R . .
N21D N -0.0219(5) 0.1976(3) 0.1050(5) 0.051(4) Uani 1 1 d . . .
C21D C 0.0119(6) 0.1871(4) 0.1430(6) 0.054(6) Uani 1 1 d . . .
H21D H 0.0385 0.1979 0.1520 0.065 Uiso 1 1 calc R . .
C22D C 0.0092(6) 0.1616(4) 0.1690(7) 0.057(6) Uani 1 1 d . . .
C23D C -0.0291(8) 0.1471(4) 0.1551(7) 0.081(8) Uani 1 1 d . . .
H23D H -0.0319 0.1294 0.1719 0.098 Uiso 1 1 calc R . .
C24D C -0.0681(8) 0.1575(5) 0.1141(7) 0.081(8) Uani 1 1 d . . .
H24D H -0.0944 0.1464 0.1037 0.098 Uiso 1 1 calc R . .
C25D C -0.0626(7) 0.1864(5) 0.0911(7) 0.079(8) Uani 1 1 d . . .
H25D H -0.0862 0.1962 0.0681 0.095 Uiso 1 1 calc R . .
N31D N 0.1395(5) 0.0344(4) 0.3090(5) 0.064(5) Uani 1 1 d . . .
C31D C 0.1321(7) 0.0634(4) 0.2973(6) 0.050(6) Uani 1 1 d . . .
H31D H 0.1554 0.0768 0.3105 0.060 Uiso 1 1 calc R . .
C32D C 0.0930(7) 0.0753(5) 0.2672(7) 0.065(7) Uani 1 1 d . . .
C33D C 0.0576(7) 0.0548(4) 0.2473(8) 0.075(7) Uani 1 1 d . . .
H33D H 0.0297 0.0608 0.2271 0.090 Uiso 1 1 calc R . .
C34D C 0.0689(9) 0.0227(5) 0.2615(12) 0.131(16) Uani 1 1 d . . .
H34D H 0.0472 0.0082 0.2479 0.157 Uiso 1 1 calc R . .
C35D C 0.1049(8) 0.0135(5) 0.2901(10) 0.101(12) Uani 1 1 d . . .
H35D H 0.1089 -0.0068 0.2988 0.121 Uiso 1 1 calc R . .
N41D N 0.1762(5) 0.2307(3) 0.3183(5) 0.044(4) Uani 1 1 d . . .
N42D N 0.2065(4) 0.1933(3) 0.3803(5) 0.041(4) Uani 1 1 d . . .
C41D C 0.1448(6) 0.1804(4) 0.3064(6) 0.043(5) Uani 1 1 d . . .
C42D C 0.1489(6) 0.2114(4) 0.2926(6) 0.046(5) Uani 1 1 d . . .
H42D H 0.1298 0.2179 0.2621 0.055 Uiso 1 1 calc R . .
C43D C 0.2071(7) 0.2233(4) 0.3619(6) 0.060(7) Uani 1 1 d . . .
C44D C 0.1742(6) 0.1733(4) 0.3528(6) 0.050(6) Uani 1 1 d . . .
H44D H 0.1723 0.1542 0.3661 0.060 Uiso 1 1 calc R . .
C45D C 0.2424(6) 0.2436(4) 0.3941(6) 0.051(5) Uani 1 1 d . . .
H45J H 0.2595 0.2326 0.4231 0.076 Uiso 1 1 calc R . .
H45K H 0.2286 0.2608 0.4044 0.076 Uiso 1 1 calc R . .
H45L H 0.2617 0.2504 0.3754 0.076 Uiso 1 1 calc R . .
N1A N 0.3503(6) -0.0399(3) 0.2969(6) 0.076(6) Uani 1 1 d . . .
H1A1 H 0.3652 -0.0223 0.2990 0.091 Uiso 1 1 calc . . .
H1A2 H 0.3430 -0.0422 0.3255 0.091 Uiso 1 1 calc . . .
N2A N 0.3216(6) -0.0740(3) 0.2156(6) 0.069(5) Uani 1 1 d . . .
H2A1 H 0.3054 -0.0906 0.2175 0.082 Uiso 1 1 calc . . .
H2A2 H 0.3201 -0.0710 0.1834 0.082 Uiso 1 1 calc . . .
C1A C 0.3777(9) -0.0636(9) 0.2923(11) 0.175(16) Uani 1 1 d . . .
H1A3 H 0.4078 -0.0560 0.2986 0.210 Uiso 1 1 calc . . .
H1A4 H 0.3781 -0.0787 0.3176 0.210 Uiso 1 1 calc . . .
C2A C 0.3639(11) -0.0780(8) 0.2430(14) 0.181(17) Uani 1 1 d . . .
H2A3 H 0.3829 -0.0706 0.2239 0.217 Uiso 1 1 calc . . .
H2A4 H 0.3692 -0.0996 0.2476 0.217 Uiso 1 1 calc . . .
N1B N 0.4542(7) 0.0712(5) 0.1344(8) 0.116(8) Uani 1 1 d . . .
H1B1 H 0.4685 0.0890 0.1428 0.139 Uiso 1 1 calc . . .
H1B2 H 0.4522 0.0622 0.1625 0.139 Uiso 1 1 calc . . .
N2B N 0.4113(6) 0.0445(4) 0.0510(6) 0.085(6) Uani 1 1 d . . .
H2B1 H 0.3889 0.0311 0.0420 0.102 Uiso 1 1 calc . . .
H2B2 H 0.4161 0.0518 0.0230 0.102 Uiso 1 1 calc . . .
C1B C 0.4787(9) 0.0521(8) 0.1102(14) 0.153(18) Uani 1 1 d . . .
H1B3 H 0.4905 0.0644 0.0883 0.183 Uiso 1 1 calc . . .
H1B4 H 0.5037 0.0432 0.1354 0.183 Uiso 1 1 calc . . .
C2B C 0.4524(14) 0.0293(8) 0.0826(12) 0.19(2) Uani 1 1 d . . .
H2B3 H 0.4451 0.0145 0.1045 0.226 Uiso 1 1 calc . . .
H2B4 H 0.4678 0.0191 0.0618 0.226 Uiso 1 1 calc . . .
N1C N 0.2444(8) 0.0101(4) 0.4236(8) 0.127(9) Uani 1 1 d . . .
H1C1 H 0.2557 -0.0081 0.4192 0.152 Uiso 1 1 calc . . .
H1C2 H 0.2659 0.0241 0.4276 0.152 Uiso 1 1 calc . . .
N2C N 0.1571(7) 0.0206(4) 0.4133(7) 0.109(8) Uani 1 1 d . . .
H2C1 H 0.1436 0.0386 0.4126 0.130 Uiso 1 1 calc . . .
H2C2 H 0.1362 0.0060 0.4057 0.130 Uiso 1 1 calc . . .
C1C C 0.2297(11) 0.0092(10) 0.4661(9) 0.21(2) Uani 1 1 d . . .
H1C3 H 0.2359 -0.0109 0.4806 0.246 Uiso 1 1 calc . . .
H1C4 H 0.2477 0.0234 0.4902 0.246 Uiso 1 1 calc . . .
C2C C 0.1872(12) 0.0154(7) 0.4608(11) 0.159(17) Uani 1 1 d . . .
H2C3 H 0.1865 0.0331 0.4810 0.190 Uiso 1 1 calc . . .
H2C4 H 0.1754 -0.0013 0.4756 0.190 Uiso 1 1 calc . . .
N1D N 0.0152(5) 0.1709(3) -0.1225(5) 0.055(5) Uani 1 1 d . . .
H1D1 H -0.0107 0.1805 -0.1256 0.066 Uiso 1 1 calc . . .
H1D2 H 0.0369 0.1849 -0.1178 0.066 Uiso 1 1 calc . . .
N2D N 0.0113(5) 0.1097(3) -0.1159(5) 0.057(4) Uani 1 1 d . . .
H2D1 H 0.0356 0.0994 -0.1176 0.068 Uiso 1 1 calc . . .
H2D2 H -0.0077 0.0966 -0.1083 0.068 Uiso 1 1 calc . . .
C1D C 0.0121(8) 0.1534(4) -0.1685(6) 0.075(7) Uani 1 1 d . . .
H1D3 H -0.0041 0.1648 -0.1978 0.090 Uiso 1 1 calc . . .
H1D4 H 0.0417 0.1490 -0.1709 0.090 Uiso 1 1 calc . . .
C2D C -0.0110(10) 0.1256(5) -0.1655(8) 0.113(10) Uani 1 1 d . . .
H2D3 H -0.0106 0.1124 -0.1930 0.136 Uiso 1 1 calc . . .
H2D4 H -0.0418 0.1300 -0.1679 0.136 Uiso 1 1 calc . . .
N1E N -0.0540(5) 0.2613(4) 0.0947(5) 0.062(5) Uani 1 1 d . . .
H1E1 H -0.0803 0.2517 0.0886 0.074 Uiso 1 1 calc . . .
H1E2 H -0.0423 0.2631 0.1280 0.074 Uiso 1 1 calc . . .
N2E N -0.0058(5) 0.2755(4) 0.0339(5) 0.076(5) Uani 1 1 d . . .
H2E1 H 0.0232 0.2803 0.0406 0.092 Uiso 1 1 calc . . .
H2E2 H -0.0178 0.2740 0.0006 0.092 Uiso 1 1 calc . . .
C1E C -0.0608(8) 0.2903(7) 0.0727(10) 0.122(12) Uani 1 1 d . . .
H1E3 H -0.0887 0.2903 0.0460 0.147 Uiso 1 1 calc . . .
H1E4 H -0.0636 0.3048 0.0977 0.147 Uiso 1 1 calc . . .
C2E C -0.0298(9) 0.2995(5) 0.0546(9) 0.109(10) Uani 1 1 d . . .
H2E3 H -0.0078 0.3104 0.0807 0.130 Uiso 1 1 calc . . .
H2E4 H -0.0428 0.3139 0.0281 0.130 Uiso 1 1 calc . . .
N1F N 0.2492(5) 0.1675(3) -0.1394(5) 0.055(4) Uani 1 1 d . . .
H1F1 H 0.2305 0.1821 -0.1358 0.065 Uiso 1 1 calc . . .
H1F2 H 0.2740 0.1763 -0.1427 0.065 Uiso 1 1 calc . . .
N2F N 0.2510(5) 0.1079(3) -0.1294(4) 0.048(4) Uani 1 1 d . . .
H2F1 H 0.2714 0.0930 -0.1198 0.057 Uiso 1 1 calc . . .
H2F2 H 0.2241 0.1000 -0.1313 0.057 Uiso 1 1 calc . . .
C1F C 0.2276(8) 0.1489(5) -0.1847(7) 0.080(7) Uani 1 1 d . . .
H1F3 H 0.2297 0.1593 -0.2145 0.096 Uiso 1 1 calc . . .
H1F4 H 0.1964 0.1459 -0.1877 0.096 Uiso 1 1 calc . . .
C2F C 0.2507(8) 0.1193(4) -0.1798(7) 0.086(8) Uani 1 1 d . . .
H2F3 H 0.2348 0.1054 -0.2059 0.103 Uiso 1 1 calc . . .
H2F4 H 0.2808 0.1217 -0.1816 0.103 Uiso 1 1 calc . . .
N1G N 0.2898(5) 0.1665(3) 0.5126(5) 0.053(4) Uani 1 1 d . . .
H1G1 H 0.3056 0.1502 0.5088 0.064 Uiso 1 1 calc . . .
H1G2 H 0.3089 0.1815 0.5264 0.064 Uiso 1 1 calc . . .
N2G N 0.2012(5) 0.1802(3) 0.4809(5) 0.053(4) Uani 1 1 d . . .
H2G1 H 0.1849 0.1973 0.4735 0.063 Uiso 1 1 calc . . .
H2G2 H 0.1830 0.1642 0.4716 0.063 Uiso 1 1 calc . . .
C1G C 0.2618(7) 0.1592(4) 0.5443(7) 0.068(6) Uani 1 1 d . . .
H1G3 H 0.2510 0.1386 0.5375 0.082 Uiso 1 1 calc . . .
H1G4 H 0.2796 0.1603 0.5791 0.082 Uiso 1 1 calc . . .
C2G C 0.2257(7) 0.1788(4) 0.5363(6) 0.068(6) Uani 1 1 d . . .
H2G3 H 0.2360 0.1989 0.5485 0.082 Uiso 1 1 calc . . .
H2G4 H 0.2057 0.1717 0.5545 0.082 Uiso 1 1 calc . . .
N1H N 0.1658(5) 0.3176(3) 0.2743(5) 0.064(5) Uani 1 1 d . . .
H1H1 H 0.1911 0.3276 0.2896 0.077 Uiso 1 1 calc . . .
H1H2 H 0.1610 0.3191 0.2410 0.077 Uiso 1 1 calc . . .
N2H N 0.1272(5) 0.2833(3) 0.3281(5) 0.057(4) Uani 1 1 d . . .
H2H1 H 0.1016 0.2737 0.3125 0.068 Uiso 1 1 calc . . .
H2H2 H 0.1366 0.2768 0.3600 0.068 Uiso 1 1 calc . . .
C1H C 0.1292(10) 0.3311(5) 0.2877(11) 0.124(11) Uani 1 1 d . . .
H1H3 H 0.1364 0.3520 0.2973 0.149 Uiso 1 1 calc . . .
H1H4 H 0.1030 0.3309 0.2588 0.149 Uiso 1 1 calc . . .
C2H C 0.1200(8) 0.3158(5) 0.3269(8) 0.084(8) Uani 1 1 d . . .
H2H3 H 0.0891 0.3195 0.3251 0.101 Uiso 1 1 calc . . .
H2H4 H 0.1383 0.3243 0.3582 0.101 Uiso 1 1 calc . . .
O1W O 0.6041(6) 0.3686(4) 0.2932(7) 0.150(7) Uiso 1 1 d . . .
O2W O 0.3866(5) 0.2162(4) 0.2698(6) 0.108(5) Uiso 1 1 d . . .
O3W O 0.9206(5) 0.1916(3) 0.8428(5) 0.091(5) Uiso 1 1 d . . .
O4W O 0.4022(4) 0.2498(3) 0.3564(5) 0.077(4) Uiso 1 1 d . . .
O5W O 0.4126(5) 0.2113(3) -0.0390(5) 0.095(5) Uiso 1 1 d . . .
O6W O 0.3121(5) 0.2912(4) 0.1115(6) 0.109(5) Uiso 1 1 d . . .
O7W O 0.6301(9) 0.2477(6) 0.3339(10) 0.221(11) Uiso 1 1 d . . .
O8W O 0.0559(5) 0.0720(3) 0.5956(6) 0.107(5) Uiso 1 1 d . . .
O9W O 0.5250(17) 0.5031(11) 0.1161(19) 0.46(3) Uiso 1 1 d . . .
O10W O 1.3490(10) -0.1175(7) 0.9924(11) 0.255(13) Uiso 1 1 d . . .
O11W O 1.2922(10) -0.0724(7) 1.0994(11) 0.268(14) Uiso 1 1 d . . .
O12W O 0.7783(10) 0.0824(7) 0.9640(11) 0.265(13) Uiso 1 1 d . . .
O13W O 1.1441(10) -0.1234(7) 0.9792(11) 0.272(14) Uiso 1 1 d . . .
O14W O 0.5634(8) 0.4193(5) 0.3218(9) 0.199(10) Uiso 1 1 d . . .
O15W O 0.0888(5) 0.1190(4) 0.5498(6) 0.117(6) Uiso 1 1 d . . .
O16W O 1.0168(10) 0.3203(6) 1.1886(10) 0.244(12) Uiso 1 1 d . . .
O17W O 0.5924(7) 0.3123(5) 0.2575(8) 0.169(8) Uiso 1 1 d . . .
O18W O 1.0334(6) -0.0700(4) 0.8580(6) 0.125(6) Uiso 1 1 d . . .
O19W O 0.1347(6) 0.1642(4) 0.6091(6) 0.129(6) Uiso 1 1 d . . .
O20W O 0.6430(7) 0.3970(5) 0.2303(7) 0.163(8) Uiso 1 1 d . . .
O21W O 0.5930(6) 0.4450(4) 0.1927(6) 0.117(6) Uiso 1 1 d . . .
O22W C 0.4745(5) 0.2245(3) 0.4227(6) 0.032(4) Uiso 1 1 d . . .
O23W C 0.4210(7) 0.1854(4) 0.0495(7) 0.072(6) Uiso 1 1 d . . .
O24W O 1.1325(15) -0.0710(11) 0.9816(17) 0.41(2) Uiso 1 1 d . . .
O25W O 0.5552(14) 0.0659(9) 0.5351(15) 0.37(2) Uiso 1 1 d . . .
C101 C 1.3656(12) -0.1147(8) 1.1135(13) 0.192(15) Uiso 1 1 d . . .
C102 C 0.4438(19) 0.5210(13) 0.106(2) 0.33(3) Uiso 1 1 d . . .
C103 C 0.9958(10) 0.0385(7) 0.8002(11) 0.144(11) Uiso 1 1 d . . .
C104 C 1.353(2) -0.0142(17) 1.030(3) 0.43(4) Uiso 1 1 d . . .
C105 C 0.9881(14) 0.3720(10) 1.1269(16) 0.241(19) Uiso 1 1 d . . .
C106 C 0.5595(13) 0.1163(9) 0.5774(14) 0.203(16) Uiso 1 1 d . . .
C107 C 0.5000(16) 0.1639(11) 0.4132(17) 0.27(2) Uiso 1 1 d . . .
C108 C 0.4452(11) 0.1669(8) 0.2862(13) 0.176(13) Uiso 1 1 d . . .
C109 C 1.374(2) -0.0361(14) 0.891(2) 0.37(3) Uiso 1 1 d . . .
C110 C 1.4180(13) 0.0574(9) 1.2695(15) 0.206(16) Uiso 1 1 d . . .
C111 C 0.5042(14) 0.2511(9) 0.2146(14) 0.219 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A Pd1 N2A 85.7(7) . . ?
N1A Pd1 N31B 176.1(6) . . ?
N2A Pd1 N31B 91.7(6) . . ?
N1A Pd1 N41C 92.3(6) . . ?
N2A Pd1 N41C 178.0(7) . . ?
N31B Pd1 N41C 90.3(6) . . ?
N1B Pd2 N2B 82.9(10) . . ?
N1B Pd2 N21C 93.9(8) . . ?
N2B Pd2 N21C 176.7(7) . . ?
N1B Pd2 N42B 177.8(7) . . ?
N2B Pd2 N42B 97.7(6) . . ?
N21C Pd2 N42B 85.5(6) . . ?
N1C Pd3 N31D 172.8(7) . . ?
N1C Pd3 N2C 84.3(9) . . ?
N31D Pd3 N2C 90.4(8) . . ?
N1C Pd3 N42C 92.2(7) . . ?
N31D Pd3 N42C 93.0(6) . . ?
N2C Pd3 N42C 176.2(8) . . ?
N1D Pd4 N2D 85.1(6) . . ?
N1D Pd4 N21B 174.9(6) . . ?
N2D Pd4 N21B 91.5(6) . . ?
N1D Pd4 N41A 94.0(5) . . ?
N2D Pd4 N41A 177.7(6) . . ?
N21B Pd4 N41A 89.2(5) . . ?
N2E Pd5 N1E 83.0(7) . . ?
N2E Pd5 N42A 92.5(6) . . ?
N1E Pd5 N42A 175.5(6) . . ?
N2E Pd5 N21D 176.4(6) . . ?
N1E Pd5 N21D 93.5(6) . . ?
N42A Pd5 N21D 91.0(5) . . ?
N2F Pd6 N21A 175.8(5) . . ?
N2F Pd6 N1F 84.1(6) . . ?
N21A Pd6 N1F 91.8(6) . . ?
N2F Pd6 N41B 92.1(5) . . ?
N21A Pd6 N41B 92.0(6) . . ?
N1F Pd6 N41B 175.6(6) . . ?
N31C Pd7 N2G 173.8(6) . . ?
N31C Pd7 N1G 88.6(6) . . ?
N2G Pd7 N1G 85.6(6) . . ?
N31C Pd7 N42D 92.4(6) . . ?
N2G Pd7 N42D 93.5(5) . . ?
N1G Pd7 N42D 178.9(6) . . ?
N1H Pd8 N2H 84.5(6) . . ?
N1H Pd8 N41D 174.9(5) . . ?
N2H Pd8 N41D 90.5(6) . . ?
N1H Pd8 N31A 91.8(6) . . ?
N2H Pd8 N31A 176.2(6) . . ?
N41D Pd8 N31A 93.2(5) . . ?
Br2 C1 Br3 112.2(14) . . ?
Br2 C1 Br1 107.1(10) . . ?
Br3 C1 Br1 108.4(11) . . ?
Br2 C1 Br4 110.6(11) . . ?
Br3 C1 Br4 109.3(10) . . ?
Br1 C1 Br4 109.2(13) . . ?
O101 N100 O102 115(5) . . ?
O101 N100 O103 131(5) . . ?
O102 N100 O103 114(3) . . ?
O203 N200 O201 117(2) . . ?
O203 N200 O202 125(2) . . ?
O201 N200 O202 118(2) . . ?
O302 N300 O301 123(2) . . ?
O302 N300 O303 121(2) . . ?
O301 N300 O303 116(2) . . ?
O402 N400 O401 126(3) . . ?
O402 N400 O403 121(3) . . ?
O401 N400 O403 112(2) . . ?
O501 N500 O503 123(2) . . ?
O501 N500 O502 120.3(19) . . ?
O503 N500 O502 116.6(18) . . ?
O601 N600 O602 120(2) . . ?
O601 N600 O603 123(2) . . ?
O602 N600 O603 117(2) . . ?
O702 N700 O703 125(2) . . ?
O702 N700 O701 116(3) . . ?
O703 N700 O701 119(2) . . ?
O802 N800 O803 123(3) . . ?
O802 N800 O801 113(3) . . ?
O803 N800 O801 124(3) . . ?
O903 N900 O901 119(3) . . ?
O903 N900 O902 122(3) . . ?
O901 N900 O902 120(2) . . ?
O112 N110 O113 134(6) . . ?
O112 N110 O111 120(5) . . ?
O113 N110 O111 106(4) . . ?
O122 N120 O121 128(2) . . ?
O122 N120 O123 129.9(19) . . ?
O121 N120 O123 101.6(19) . . ?
O132 N130 O131 125(3) . . ?
O132 N130 O133 123(3) . . ?
O131 N130 O133 109(2) . . ?
N130 O133 N130 119(3) . 2_656 ?
O151 N150 O152 135(3) . . ?
O151 N150 O153 95(2) . . ?
O152 N150 O153 109(2) . . ?
O141 N140 O143 123(3) . . ?
O141 N140 O142 129(3) . . ?
O143 N140 O142 103(3) . . ?
C12A C11A C16A 120.6(15) . . ?
C12A C11A C22A 117.5(18) . . ?
C16A C11A C22A 121.6(16) . . ?
C11A C12A C13A 118.9(17) . . ?
C14A C13A C12A 116.4(17) . . ?
C14A C13A C32A 122.7(16) . . ?
C12A C13A C32A 120.1(17) . . ?
C13A C14A C15A 127.8(16) . . ?
C16A C15A C41A 123.5(17) . . ?
C16A C15A C14A 110.8(17) . . ?
C41A C15A C14A 125.7(16) . . ?
C15A C16A C11A 124.6(16) . . ?
C25A N21A C21A 117.8(16) . . ?
C25A N21A Pd6 121.2(13) . . ?
C21A N21A Pd6 121.0(12) . . ?
N21A C21A C22A 121.7(17) . . ?
C23A C22A C21A 120.8(17) . . ?
C23A C22A C11A 121.5(17) . . ?
C21A C22A C11A 117.2(17) . . ?
C22A C23A C24A 117.6(17) . . ?
C23A C24A C25A 116.2(18) . . ?
N21A C25A C24A 125.5(17) . . ?
C35A N31A C31A 119.7(16) . . ?
C35A N31A Pd8 122.6(15) . . ?
C31A N31A Pd8 117.6(14) . . ?
N31A C31A C32A 124.1(19) . . ?
C33A C32A C31A 114(2) . . ?
C33A C32A C13A 123.3(18) . . ?
C31A C32A C13A 123.0(18) . . ?
C32A C33A C34A 123(2) . . ?
C35A C34A C33A 118.1(19) . . ?
N31A C35A C34A 120.9(19) . . ?
C43A N41A C42A 125.7(17) . . ?
C43A N41A Pd4 117.3(13) . . ?
C42A N41A Pd4 116.9(14) . . ?
C44A N42A C43A 120.0(16) . . ?
C44A N42A Pd5 116.2(14) . . ?
C43A N42A Pd5 123.7(13) . . ?
C42A C41A C15A 122.1(19) . . ?
C42A C41A C44A 116.3(18) . . ?
C15A C41A C44A 121.7(17) . . ?
N41A C42A C41A 118.3(19) . . ?
N41A C43A N42A 117.9(17) . . ?
N41A C43A C45A 123.3(17) . . ?
N42A C43A C45A 118.8(17) . . ?
N42A C44A C41A 121.5(17) . . ?
C12B C11B C16B 117(2) . . ?
C12B C11B C22B 123.6(19) . . ?
C16B C11B C22B 119(2) . . ?
C13B C12B C11B 120.8(19) . . ?
C12B C13B C14B 119(2) . . ?
C12B C13B C32B 121(2) . . ?
C14B C13B C32B 120(2) . . ?
C15B C14B C13B 123.4(19) . . ?
C14B C15B C16B 119(2) . . ?
C14B C15B C41B 125(2) . . ?
C16B C15B C41B 115.9(19) . . ?
C15B C16B C11B 120(2) . . ?
C21B N21B C25B 122.2(19) . . ?
C21B N21B Pd4 118.1(14) . . ?
C25B N21B Pd4 119.5(15) . . ?
N21B C21B C22B 125(2) . . ?
C23B C22B C21B 116.6(19) . . ?
C23B C22B C11B 118.7(19) . . ?
C21B C22B C11B 124.7(17) . . ?
C24B C23B C22B 115(2) . . ?
C23B C24B C25B 129(2) . . ?
N21B C25B C24B 112.5(18) . . ?
C31B N31B C35B 117.5(17) . . ?
C31B N31B Pd1 120.4(15) . . ?
C35B N31B Pd1 122.1(14) . . ?
N31B C31B C32B 125(2) . . ?
C31B C32B C33B 118(2) . . ?
C31B C32B C13B 124(2) . . ?
C33B C32B C13B 118(2) . . ?
C32B C33B C34B 119(2) . . ?
C35B C34B C33B 121(2) . . ?
C34B C35B N31B 119.2(18) . . ?
C44B N41B C43B 123.9(18) . . ?
C44B N41B Pd6 119.5(14) . . ?
C43B N41B Pd6 116.6(15) . . ?
C43B N42B C42B 112.8(18) . . ?
C43B N42B Pd2 125.8(14) . . ?
C42B N42B Pd2 121.2(15) . . ?
C44B C41B C42B 115(2) . . ?
C44B C41B C15B 125(2) . . ?
C42B C41B C15B 120.2(19) . . ?
N42B C42B C41B 127(2) . . ?
N41B C43B N42B 121.4(17) . . ?
N41B C43B C45B 123(2) . . ?
N42B C43B C45B 115.5(18) . . ?
N41B C44B C41B 120(2) . . ?
C12C C11C C16C 119.0(18) . . ?
C12C C11C C22C 123.6(18) . . ?
C16C C11C C22C 117.4(18) . . ?
C13C C12C C11C 122.0(19) . . ?
C14C C13C C12C 122.1(18) . . ?
C14C C13C C32C 116(2) . . ?
C12C C13C C32C 121.3(17) . . ?
C13C C14C C15C 118.7(18) . . ?
C16C C15C C14C 121.3(18) . . ?
C16C C15C C41C 117.2(18) . . ?
C14C C15C C41C 121.5(18) . . ?
C11C C16C C15C 116.3(18) . . ?
C21C N21C C25C 120.0 . . ?
C21C N21C Pd2 118.4(8) . . ?
C25C N21C Pd2 120.2(8) . . ?
C22C C21C N21C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C C11C 119.1(13) . . ?
C23C C22C C11C 120.8(13) . . ?
C22C C23C C24C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C24C C25C N21C 120.0 . . ?
C35C N31C C31C 118.6(18) . . ?
C35C N31C Pd7 122.2(14) . . ?
C31C N31C Pd7 119.2(14) . . ?
N31C C31C C32C 123.3(19) . . ?
C31C C32C C33C 118.8(19) . . ?
C31C C32C C13C 124(2) . . ?
C33C C32C C13C 117(2) . . ?
C34C C33C C32C 118(2) . . ?
C35C C34C C33C 114(2) . . ?
N31C C35C C34C 126.9(19) . . ?
C42C N41C C43C 123.3(18) . . ?
C42C N41C Pd1 115.8(14) . . ?
C43C N41C Pd1 120.9(13) . . ?
C43C N42C C44C 119.7(17) . . ?
C43C N42C Pd3 124.4(14) . . ?
C44C N42C Pd3 115.7(12) . . ?
C44C C41C C42C 114.0(19) . . ?
C44C C41C C15C 119(2) . . ?
C42C C41C C15C 126(2) . . ?
N41C C42C C41C 122.6(19) . . ?
N42C C43C N41C 117.6(19) . . ?
N42C C43C C45C 120.0(18) . . ?
N41C C43C C45C 122(2) . . ?
C41C C44C N42C 122.2(17) . . ?
C16D C11D C22D 121(2) . . ?
C16D C11D C12D 119(2) . . ?
C22D C11D C12D 120(2) . . ?
C13D C12D C11D 119(2) . . ?
C12D C13D C14D 126(2) . . ?
C12D C13D C32D 124(2) . . ?
C14D C13D C32D 110(2) . . ?
C13D C14D C15D 114(2) . . ?
C16D C15D C14D 120.0(19) . . ?
C16D C15D C41D 123.1(17) . . ?
C14D C15D C41D 116.6(19) . . ?
C15D C16D C11D 122(2) . . ?
C25D N21D C21D 125.1(18) . . ?
C25D N21D Pd5 115.4(15) . . ?
C21D N21D Pd5 119.4(14) . . ?
N21D C21D C22D 123.4(19) . . ?
C23D C22D C21D 116(2) . . ?
C23D C22D C11D 120(2) . . ?
C21D C22D C11D 124(2) . . ?
C22D C23D C24D 124(2) . . ?
C25D C24D C23D 116(2) . . ?
N21D C25D C24D 115(2) . . ?
C31D N31D C35D 119(2) . . ?
C31D N31D Pd3 122.3(17) . . ?
C35D N31D Pd3 118(2) . . ?
N31D C31D C32D 125(2) . . ?
C31D C32D C33D 117(2) . . ?
C31D C32D C13D 125(2) . . ?
C33D C32D C13D 118(2) . . ?
C32D C33D C34D 114(2) . . ?
C35D C34D C33D 126(4) . . ?
C34D C35D N31D 119(4) . . ?
C42D N41D C43D 122.1(17) . . ?
C42D N41D Pd8 118.9(14) . . ?
C43D N41D Pd8 118.9(12) . . ?
C44D N42D C43D 118.4(17) . . ?
C44D N42D Pd7 119.3(13) . . ?
C43D N42D Pd7 122.2(14) . . ?
C44D C41D C42D 112.4(17) . . ?
C44D C41D C15D 126.3(18) . . ?
C42D C41D C15D 121.3(17) . . ?
N41D C42D C41D 125.7(18) . . ?
N41D C43D N42D 117.9(19) . . ?
N41D C43D C45D 126.9(17) . . ?
N42D C43D C45D 115.2(18) . . ?
C41D C44D N42D 123.2(17) . . ?
C1A N1A Pd1 112.2(18) . . ?
C2A N2A Pd1 108.5(19) . . ?
C2A C1A N1A 113(3) . . ?
N2A C2A C1A 117(3) . . ?
C1B N1B Pd2 109(2) . . ?
C2B N2B Pd2 109.8(19) . . ?
C2B C1B N1B 112(4) . . ?
C1B C2B N2B 106(3) . . ?
C1C N1C Pd3 109(2) . . ?
C2C N2C Pd3 107.0(19) . . ?
C2C C1C N1C 118(3) . . ?
C1C C2C N2C 121(3) . . ?
C1D N1D Pd4 109.4(10) . . ?
C2D N2D Pd4 105.9(12) . . ?
C2D C1D N1D 107.3(16) . . ?
C1D C2D N2D 110(2) . . ?
C1E N1E Pd5 111.4(14) . . ?
C2E N2E Pd5 106.7(14) . . ?
C2E C1E N1E 115(2) . . ?
C1E C2E N2E 117(2) . . ?
C1F N1F Pd6 108.6(11) . . ?
C2F N2F Pd6 111.2(11) . . ?
N1F C1F C2F 108.5(18) . . ?
N2F C2F C1F 104.6(16) . . ?
C1G N1G Pd7 106.7(12) . . ?
C2G N2G Pd7 105.8(12) . . ?
C2G C1G N1G 111.9(16) . . ?
C1G C2G N2G 109.4(16) . . ?
C1H N1H Pd8 110.7(13) . . ?
C2H N2H Pd8 108.8(12) . . ?
C2H C1H N1H 112(2) . . ?
C1H C2H N2H 115.4(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1A 1.903(19) . ?
Pd1 N2A 1.996(19) . ?
Pd1 N31B 2.019(16) . ?
Pd1 N41C 2.050(15) . ?
Pd2 N1B 1.95(3) . ?
Pd2 N2B 1.988(18) . ?
Pd2 N21C 2.016(9) . ?
Pd2 N42B 2.034(16) . ?
Pd3 N1C 2.00(2) . ?
Pd3 N31D 2.008(16) . ?
Pd3 N2C 2.037(17) . ?
Pd3 N42C 2.042(15) . ?
Pd4 N1D 1.996(13) . ?
Pd4 N2D 2.014(13) . ?
Pd4 N21B 2.044(15) . ?
Pd4 N41A 2.113(14) . ?
Pd5 N2E 2.015(16) . ?
Pd5 N1E 2.010(16) . ?
Pd5 N42A 2.035(14) . ?
Pd5 N21D 2.066(15) . ?
Pd6 N2F 1.953(13) . ?
Pd6 N21A 1.993(15) . ?
Pd6 N1F 1.995(13) . ?
Pd6 N41B 2.070(16) . ?
Pd7 N31C 1.978(17) . ?
Pd7 N2G 2.005(14) . ?
Pd7 N1G 2.010(15) . ?
Pd7 N42D 2.016(15) . ?
Pd8 N1H 1.988(15) . ?
Pd8 N2H 1.978(15) . ?
Pd8 N41D 2.027(14) . ?
Pd8 N31A 2.035(13) . ?
C1 Br2 1.89(2) . ?
C1 Br3 1.90(3) . ?
C1 Br1 1.94(2) . ?
C1 Br4 1.93(2) . ?
N100 O101 1.16(3) . ?
N100 O102 1.29(4) . ?
N100 O103 1.32(5) . ?
N200 O203 1.22(2) . ?
N200 O201 1.25(2) . ?
N200 O202 1.25(2) . ?
N300 O302 1.194(19) . ?
N300 O301 1.250(18) . ?
N300 O303 1.268(18) . ?
N400 O402 1.19(2) . ?
N400 O401 1.25(2) . ?
N400 O403 1.31(2) . ?
N500 O501 1.183(18) . ?
N500 O503 1.247(18) . ?
N500 O502 1.279(19) . ?
N600 O601 1.19(2) . ?
N600 O602 1.24(2) . ?
N600 O603 1.22(2) . ?
N700 O702 1.16(2) . ?
N700 O703 1.21(2) . ?
N700 O701 1.23(2) . ?
N800 O802 1.14(2) . ?
N800 O803 1.18(2) . ?
N800 O801 1.23(2) . ?
N900 O903 1.23(2) . ?
N900 O901 1.24(2) . ?
N900 O902 1.25(3) . ?
N110 O112 1.15(5) . ?
N110 O113 1.18(5) . ?
N110 O111 1.57(5) . ?
N120 O122 1.165(17) . ?
N120 O121 1.21(2) . ?
N120 O123 1.345(18) . ?
N130 O132 1.20(2) . ?
N130 O131 1.23(2) . ?
N130 O133 1.42(2) . ?
O133 N130 1.42(2) 2_656 ?
N150 O151 1.21(2) . ?
N150 O152 1.20(2) . ?
N150 O153 1.404(19) . ?
N140 O141 1.10(3) . ?
N140 O143 1.16(3) . ?
N140 O142 1.26(3) . ?
C11A C12A 1.37(2) . ?
C11A C16A 1.40(2) . ?
C11A C22A 1.48(2) . ?
C12A C13A 1.44(2) . ?
C13A C14A 1.33(2) . ?
C13A C32A 1.51(2) . ?
C14A C15A 1.46(2) . ?
C15A C16A 1.37(2) . ?
C15A C41A 1.41(2) . ?
N21A C25A 1.27(2) . ?
N21A C21A 1.346(19) . ?
C21A C22A 1.42(2) . ?
C22A C23A 1.35(2) . ?
C23A C24A 1.42(2) . ?
C24A C25A 1.44(2) . ?
N31A C35A 1.26(2) . ?
N31A C31A 1.34(2) . ?
C31A C32A 1.37(2) . ?
C32A C33A 1.32(2) . ?
C33A C34A 1.37(3) . ?
C34A C35A 1.35(2) . ?
N41A C43A 1.32(2) . ?
N41A C42A 1.32(2) . ?
N42A C44A 1.27(2) . ?
N42A C43A 1.37(2) . ?
C41A C42A 1.34(2) . ?
C41A C44A 1.47(2) . ?
C43A C45A 1.40(2) . ?
C11B C12B 1.40(2) . ?
C11B C16B 1.43(2) . ?
C11B C22B 1.49(3) . ?
C12B C13B 1.34(2) . ?
C13B C14B 1.34(2) . ?
C13B C32B 1.49(3) . ?
C14B C15B 1.35(2) . ?
C15B C16B 1.33(2) . ?
C15B C41B 1.48(3) . ?
N21B C21B 1.22(2) . ?
N21B C25B 1.34(2) . ?
C21B C22B 1.43(2) . ?
C22B C23B 1.40(2) . ?
C23B C24B 1.24(2) . ?
C24B C25B 1.47(2) . ?
N31B C31B 1.28(2) . ?
N31B C35B 1.40(2) . ?
C31B C32B 1.34(3) . ?
C32B C33B 1.35(3) . ?
C33B C34B 1.35(3) . ?
C34B C35B 1.35(3) . ?
N41B C44B 1.31(2) . ?
N41B C43B 1.33(2) . ?
N42B C43B 1.38(2) . ?
N42B C42B 1.39(2) . ?
C41B C44B 1.37(2) . ?
C41B C42B 1.37(3) . ?
C43B C45B 1.46(2) . ?
C11C C12C 1.36(2) . ?
C11C C16C 1.45(2) . ?
C11C C22C 1.49(2) . ?
C12C C13C 1.35(2) . ?
C13C C14C 1.33(2) . ?
C13C C32C 1.53(2) . ?
C14C C15C 1.42(2) . ?
C15C C16C 1.40(2) . ?
C15C C41C 1.49(3) . ?
N21C C21C 1.3900 . ?
N21C C25C 1.3900 . ?
C21C C22C 1.3900 . ?
C22C C23C 1.3900 . ?
C23C C24C 1.3900 . ?
C24C C25C 1.3900 . ?
N31C C35C 1.31(2) . ?
N31C C31C 1.31(2) . ?
C31C C32C 1.33(2) . ?
C32C C33C 1.45(3) . ?
C33C C34C 1.42(3) . ?
C34C C35C 1.37(3) . ?
N41C C42C 1.29(2) . ?
N41C C43C 1.36(2) . ?
N42C C43C 1.33(2) . ?
N42C C44C 1.43(2) . ?
C41C C44C 1.33(2) . ?
C41C C42C 1.43(2) . ?
C43C C45C 1.39(2) . ?
C11D C16D 1.38(2) . ?
C11D C22D 1.39(3) . ?
C11D C12D 1.40(3) . ?
C12D C13D 1.33(3) . ?
C13D C14D 1.40(3) . ?
C13D C32D 1.56(3) . ?
C14D C15D 1.47(2) . ?
C15D C16D 1.35(2) . ?
C15D C41D 1.48(2) . ?
N21D C25D 1.32(2) . ?
N21D C21D 1.34(2) . ?
C21D C22D 1.36(2) . ?
C22D C23D 1.32(3) . ?
C23D C24D 1.48(3) . ?
C24D C25D 1.46(3) . ?
N31D C31D 1.32(2) . ?
N31D C35D 1.40(3) . ?
C31D C32D 1.37(3) . ?
C32D C33D 1.41(3) . ?
C33D C34D 1.48(4) . ?
C34D C35D 1.24(4) . ?
N41D C42D 1.272(19) . ?
N41D C43D 1.36(2) . ?
N42D C44D 1.39(2) . ?
N42D C43D 1.42(2) . ?
C41D C44D 1.39(2) . ?
C41D C42D 1.43(2) . ?
C43D C45D 1.50(3) . ?
N1A C1A 1.38(4) . ?
N2A C2A 1.34(4) . ?
C1A C2A 1.46(4) . ?
N1B C1B 1.44(5) . ?
N2B C2B 1.49(4) . ?
C1B C2B 1.39(5) . ?
N1C C1C 1.40(3) . ?
N2C C2C 1.40(4) . ?
C1C C2C 1.33(4) . ?
N1D C1D 1.48(2) . ?
N2D C2D 1.53(2) . ?
C1D C2D 1.44(3) . ?
N1E C1E 1.41(3) . ?
N2E C2E 1.51(2) . ?
C1E C2E 1.29(3) . ?
N1F C1F 1.49(2) . ?
N2F C2F 1.49(2) . ?
C1F C2F 1.48(3) . ?
N1G C1G 1.46(2) . ?
N2G C2G 1.51(2) . ?
C1G C2G 1.39(3) . ?
N1H C1H 1.44(3) . ?
N2H C2H 1.45(2) . ?
C1H C2H 1.39(3) . ?
