#------------------------------------------------------------------------------
#$Date: 2018-09-01 16:42:15 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/37/4313752.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_4313752
loop_
_publ_author_name
'Umakoshi, Keisuke'
'Yamauchi, Yoko'
'Nakamiya, Keiko'
'Kojima, Takashi'
'Yamasaki, Mikio'
'Kawano, Hiroyuki'
'Onishi, Masayoshi'
_publ_section_title
;
 Pyrazolato-Bridged Polynuclear Palladium and Platinum Complexes.
 Synthesis, Structure, and Reactivity
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3907
_journal_page_last               3916
_journal_paper_doi               10.1021/ic026196g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C42 H68 N12 Pd2 '
_chemical_formula_sum            'C42 H68 N12 Pd2'
_chemical_formula_weight         953.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.5263(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.262(1)
_cell_length_b                   21.008(2)
_cell_length_c                   18.5598(4)
_cell_measurement_reflns_used    17252
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4902.9(6)
_computing_cell_refinement       D*TREK
_computing_data_collection       D*TREK
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9811
_diffrn_measured_fraction_theta_max 0.9811
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42578
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.2Ueq(C)'
_refine_ls_number_parameters     505
_refine_ls_number_reflns         11031
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.0026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.03900(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                7962
_reflns_number_total             11031
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic026196g_6.cif
_cod_data_source_block           Pd2(Bupz)4(BupzH)2
_cod_original_formula_sum        'C42 H68 N12 Pd2 '
_cod_database_code               4313752
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.43287(2) 0.06310(1) 0.75428(1) 0.03584(6) Uani 1.00 d . . .
Pd2 Pd 0.20010(2) 0.00766(1) 0.67973(1) 0.03788(6) Uani 1.00 d . . .
N11 N 0.2298(2) 0.0958(1) 0.6481(1) 0.0441(7) Uani 1.00 d . . .
N12 N 0.3348(2) 0.1122(1) 0.6668(1) 0.0412(6) Uani 1.00 d . . .
N21 N 0.4148(2) -0.0084(1) 0.6788(1) 0.0395(6) Uani 1.00 d . . .
N22 N 0.3128(2) -0.0218(1) 0.6357(1) 0.0402(6) Uani 1.00 d . . .
N31 N 0.5341(2) 0.0103(1) 0.8372(1) 0.0430(7) Uani 1.00 d . . .
N32 N 0.5937(2) 0.0349(1) 0.9044(1) 0.0450(7) Uani 1.00 d . . .
N41 N 0.4334(2) 0.1374(1) 0.8234(2) 0.0524(8) Uani 1.00 d . . .
N42 N 0.5161(2) 0.1537(1) 0.8848(2) 0.0560(8) Uani 1.00 d . . .
N51 N 0.1853(2) -0.0817(1) 0.7141(2) 0.0519(8) Uani 1.00 d . . .
N52 N 0.0899(2) -0.1092(1) 0.7070(2) 0.0624(9) Uani 1.00 d . . .
N61 N 0.0853(2) 0.0412(1) 0.7210(1) 0.0456(7) Uani 1.00 d . . .
N62 N 0.0136(2) 0.0026(1) 0.7367(2) 0.0560(8) Uani 1.00 d . . .
C13 C 0.3448(3) 0.1609(1) 0.6227(2) 0.0537(10) Uani 1.00 d . . .
C14 C 0.2441(3) 0.1768(2) 0.5763(3) 0.076(1) Uani 1.00 d . . .
C15 C 0.1755(3) 0.1346(2) 0.5928(2) 0.066(1) Uani 1.00 d . . .
C16 C 0.4498(3) 0.1902(2) 0.6245(3) 0.071(1) Uani 1.00 d . . .
C17 C 0.5408(5) 0.1464(3) 0.6505(6) 0.174(3) Uani 1.00 d . . .
C18 C 0.4424(6) 0.2114(5) 0.5454(5) 0.187(4) Uani 1.00 d . . .
C19 C 0.4686(8) 0.2469(4) 0.6710(7) 0.233(5) Uani 1.00 d . . .
C23 C 0.3145(3) -0.0528(2) 0.5726(2) 0.0507(9) Uani 1.00 d . . .
C24 C 0.4200(3) -0.0599(2) 0.5766(2) 0.064(1) Uani 1.00 d . . .
C25 C 0.4788(2) -0.0312(2) 0.6425(2) 0.0558(10) Uani 1.00 d . . .
C26 C 0.2158(3) -0.0718(2) 0.5091(2) 0.076(1) Uani 1.00 d . . .
C27 C 0.1476(6) -0.0134(4) 0.4795(4) 0.170(3) Uani 1.00 d . . .
C28 C 0.2469(4) -0.1001(3) 0.4447(3) 0.110(2) Uani 1.00 d . . .
C29 C 0.1494(6) -0.1197(4) 0.5354(4) 0.162(3) Uani 1.00 d . . .
C33 C 0.6533(2) -0.0104(2) 0.9490(2) 0.0509(9) Uani 1.00 d . . .
C34 C 0.6310(3) -0.0662(2) 0.9091(2) 0.062(1) Uani 1.00 d . . .
C35 C 0.5566(3) -0.0513(2) 0.8398(2) 0.0548(9) Uani 1.00 d . . .
C36 C 0.7235(3) 0.0029(2) 1.0294(2) 0.065(1) Uani 1.00 d . . .
C37 C 0.7896(4) 0.0628(3) 1.0313(3) 0.106(2) Uani 1.00 d . . .
C38 C 0.6555(4) 0.0113(3) 1.0791(3) 0.108(2) Uani 1.00 d . . .
C39 C 0.7995(5) -0.0519(3) 1.0574(3) 0.120(2) Uani 1.00 d . . .
C43 C 0.4892(3) 0.2088(2) 0.9117(2) 0.066(1) Uani 1.00 d . . .
C44 C 0.3895(4) 0.2274(2) 0.8666(3) 0.081(1) Uani 1.00 d . . .
C45 C 0.3569(3) 0.1816(2) 0.8115(3) 0.076(1) Uani 1.00 d . . .
C46 C 0.5644(4) 0.2412(2) 0.9811(3) 0.087(2) Uani 1.00 d . . .
C47 C 0.6726(5) 0.2492(4) 0.9719(4) 0.147(3) Uani 1.00 d . . .
C48 C 0.5723(7) 0.2013(3) 1.0512(3) 0.145(3) Uani 1.00 d . . .
C49 C 0.5219(6) 0.3074(3) 0.9906(4) 0.137(3) Uani 1.00 d . . .
C53 C 0.1091(4) -0.1719(2) 0.7207(2) 0.073(1) Uani 1.00 d . . .
C54 C 0.2155(4) -0.1832(2) 0.7382(3) 0.090(2) Uani 1.00 d . . .
C55 C 0.2603(3) -0.1262(2) 0.7325(3) 0.078(1) Uani 1.00 d . . .
C56 C 0.0188(5) -0.2180(3) 0.7147(4) 0.109(2) Uani 1.00 d . . .
C57 C -0.008(1) -0.2144(7) 0.7850(6) 0.301(7) Uani 1.00 d . . .
C58 C -0.0730(7) -0.2051(5) 0.6508(6) 0.242(5) Uani 1.00 d . . .
C59 C 0.0572(9) -0.2844(4) 0.711(1) 0.339(8) Uani 1.00 d . . .
C63 C -0.0524(3) 0.0375(2) 0.7631(2) 0.066(1) Uani 1.00 d . . .
C64 C -0.0213(3) 0.0994(2) 0.7650(2) 0.072(1) Uani 1.00 d . . .
C65 C 0.0659(3) 0.0992(2) 0.7385(2) 0.061(1) Uani 1.00 d . . .
C66 C -0.1402(3) 0.0075(3) 0.7875(3) 0.089(2) Uani 1.00 d . . .
C67 C -0.2150(5) 0.0581(4) 0.7973(5) 0.169(4) Uani 1.00 d . . .
C68 C -0.0930(4) -0.0277(4) 0.8605(4) 0.138(3) Uani 1.00 d . . .
C69 C -0.2048(4) -0.0377(4) 0.7259(4) 0.145(3) Uani 1.00 d . . .
H14 H 0.2263 0.2112 0.5405 0.0908 Uiso 1.00 calc . . .
H15 H 0.0999 0.1334 0.5689 0.0792 Uiso 1.00 calc . . .
H17a H 0.5510 0.1309 0.6993 0.1916 Uiso 1.00 calc . . .
H17b H 0.5247 0.1080 0.6159 0.1916 Uiso 1.00 calc . . .
H17c H 0.6032 0.1640 0.6453 0.1916 Uiso 1.00 calc . . .
H18a H 0.5055 0.2275 0.5408 0.2029 Uiso 1.00 calc . . .
H18b H 0.4274 0.1714 0.5107 0.2029 Uiso 1.00 calc . . .
H18c H 0.3841 0.2379 0.5224 0.2029 Uiso 1.00 calc . . .
H19a H 0.4674 0.2392 0.7203 0.2319 Uiso 1.00 calc . . .
H19b H 0.5324 0.2677 0.6718 0.2319 Uiso 1.00 calc . . .
H19c H 0.4104 0.2782 0.6478 0.2319 Uiso 1.00 calc . . .
H24 H 0.4459 -0.0813 0.5404 0.0767 Uiso 1.00 calc . . .
H25 H 0.5549 -0.0281 0.6602 0.0679 Uiso 1.00 calc . . .
H27a H 0.1874 0.0186 0.4623 0.1840 Uiso 1.00 calc . . .
H27b H 0.0858 -0.0233 0.4378 0.1840 Uiso 1.00 calc . . .
H27c H 0.1246 0.0062 0.5186 0.1840 Uiso 1.00 calc . . .
H28a H 0.1873 -0.1129 0.4036 0.1308 Uiso 1.00 calc . . .
H28b H 0.2871 -0.0695 0.4256 0.1308 Uiso 1.00 calc . . .
H28c H 0.2926 -0.1364 0.4620 0.1308 Uiso 1.00 calc . . .
H29a H 0.1253 -0.1009 0.5750 0.1869 Uiso 1.00 calc . . .
H29b H 0.0863 -0.1304 0.4942 0.1869 Uiso 1.00 calc . . .
H29c H 0.1880 -0.1565 0.5543 0.1869 Uiso 1.00 calc . . .
H32 H 0.5794 0.0817 0.9116 0.0636 Uiso 1.00 calc . . .
H34 H 0.6623 -0.1075 0.9258 0.0746 Uiso 1.00 calc . . .
H35 H 0.5261 -0.0812 0.7993 0.0670 Uiso 1.00 calc . . .
H37a H 0.8325 0.0728 1.0829 0.1249 Uiso 1.00 calc . . .
H37b H 0.8336 0.0595 1.0009 0.1249 Uiso 1.00 calc . . .
H37c H 0.7427 0.0997 1.0139 0.1249 Uiso 1.00 calc . . .
H38a H 0.6961 0.0198 1.1297 0.1310 Uiso 1.00 calc . . .
H38b H 0.6059 0.0461 1.0606 0.1310 Uiso 1.00 calc . . .
H38c H 0.6133 -0.0264 1.0776 0.1310 Uiso 1.00 calc . . .
H39a H 0.7595 -0.0914 1.0567 0.1443 Uiso 1.00 calc . . .
H39b H 0.8426 -0.0592 1.0257 0.1443 Uiso 1.00 calc . . .
H39c H 0.8442 -0.0460 1.1083 0.1443 Uiso 1.00 calc . . .
H44 H 0.3495 0.2642 0.8722 0.0958 Uiso 1.00 calc . . .
H45 H 0.2901 0.1815 0.7693 0.0892 Uiso 1.00 calc . . .
H47a H 0.7020 0.2094 0.9653 0.1714 Uiso 1.00 calc . . .
H47b H 0.6663 0.2746 0.9264 0.1714 Uiso 1.00 calc . . .
H47c H 0.7199 0.2710 1.0138 0.1714 Uiso 1.00 calc . . .
H48a H 0.5043 0.1968 1.0577 0.1646 Uiso 1.00 calc . . .
H48b H 0.6000 0.1602 1.0468 0.1646 Uiso 1.00 calc . . .
H48c H 0.6191 0.2216 1.0958 0.1646 Uiso 1.00 calc . . .
H49a H 0.5688 0.3293 1.0322 0.1612 Uiso 1.00 calc . . .
H49b H 0.5150 0.3326 0.9448 0.1612 Uiso 1.00 calc . . .
H49c H 0.4533 0.3049 0.9960 0.1612 Uiso 1.00 calc . . .
H54 H 0.2520 -0.2232 0.7505 0.1064 Uiso 1.00 calc . . .
H55 H 0.3352 -0.1190 0.7412 0.0930 Uiso 1.00 calc . . .
H57a H 0.0566 -0.2220 0.8288 0.3198 Uiso 1.00 calc . . .
H57b H -0.0331 -0.1734 0.7921 0.3198 Uiso 1.00 calc . . .
H57c H -0.0579 -0.2457 0.7871 0.3198 Uiso 1.00 calc . . .
H58a H -0.0995 -0.1620 0.6546 0.2765 Uiso 1.00 calc . . .
H58b H -0.0568 -0.2066 0.6042 0.2765 Uiso 1.00 calc . . .
H58c H -0.1298 -0.2336 0.6477 0.2765 Uiso 1.00 calc . . .
H59a H 0.0079 -0.3152 0.7155 0.4010 Uiso 1.00 calc . . .
H59b H 0.0795 -0.2914 0.6692 0.4010 Uiso 1.00 calc . . .
H59c H 0.1224 -0.2915 0.7573 0.4010 Uiso 1.00 calc . . .
H62 H 0.0265 -0.0505 0.7305 0.0636 Uiso 1.00 calc . . .
H64 H -0.0523 0.1361 0.7818 0.0871 Uiso 1.00 calc . . .
H65 H 0.1061 0.1363 0.7332 0.0751 Uiso 1.00 calc . . .
H67a H -0.1773 0.0879 0.8358 0.1977 Uiso 1.00 calc . . .
H67b H -0.2429 0.0821 0.7504 0.1977 Uiso 1.00 calc . . .
H67c H -0.2720 0.0407 0.8102 0.1977 Uiso 1.00 calc . . .
H68a H -0.1478 -0.0472 0.8757 0.1584 Uiso 1.00 calc . . .
H68b H -0.0464 -0.0604 0.8535 0.1584 Uiso 1.00 calc . . .
H68c H -0.0536 0.0005 0.8989 0.1584 Uiso 1.00 calc . . .
H69a H -0.2629 -0.0552 0.7383 0.1686 Uiso 1.00 calc . . .
H69b H -0.2341 -0.0141 0.6781 0.1686 Uiso 1.00 calc . . .
H69c H -0.1618 -0.0707 0.7167 0.1686 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pd Pd -0.999 1.007
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 PD1 N21 85.28(10) . . . yes
N12 PD1 N31 176.27(10) . . . yes
N12 PD1 N41 89.3(1) . . . yes
N21 PD1 N31 91.35(10) . . . yes
N21 PD1 N41 173.4(1) . . . yes
N31 PD1 N41 94.2(1) . . . yes
N11 PD2 N22 85.73(10) . . . yes
N11 PD2 N51 174.6(1) . . . yes
N11 PD2 N61 91.7(1) . . . yes
N22 PD2 N51 90.1(1) . . . yes
N22 PD2 N61 177.2(1) . . . yes
N51 PD2 N61 92.5(1) . . . yes
PD2 N11 N12 115.7(2) . . . yes
PD2 N11 C15 132.8(2) . . . no
N12 N11 C15 107.4(3) . . . no
PD1 N12 N11 114.9(2) . . . yes
PD1 N12 C13 135.9(2) . . . no
N11 N12 C13 109.1(2) . . . no
PD1 N21 N22 115.9(2) . . . yes
PD1 N21 C25 131.8(2) . . . no
N22 N21 C25 107.6(2) . . . no
PD2 N22 N21 115.1(2) . . . yes
PD2 N22 C23 136.1(2) . . . no
N21 N22 C23 108.8(2) . . . no
PD1 N31 N32 123.1(2) . . . yes
PD1 N31 C35 130.6(2) . . . no
N32 N31 C35 106.4(3) . . . no
N31 N32 C33 110.8(3) . . . no
PD1 N41 N42 124.7(2) . . . yes
PD1 N41 C45 125.6(3) . . . no
N42 N41 C45 109.4(3) . . . no
N41 N42 C43 106.8(3) . . . no
PD2 N51 N52 123.2(2) . . . yes
PD2 N51 C55 126.6(2) . . . no
N52 N51 C55 109.0(3) . . . no
N51 N52 C53 106.4(3) . . . no
PD2 N61 N62 122.3(2) . . . yes
PD2 N61 C65 130.3(2) . . . no
N62 N61 C65 107.4(3) . . . no
N61 N62 C63 109.5(3) . . . no
N12 C13 C14 107.5(3) . . . no
N12 C13 C16 124.4(3) . . . no
C14 C13 C16 128.1(3) . . . no
C13 C14 C15 106.4(3) . . . no
N11 C15 C14 109.5(3) . . . no
C13 C16 C17 113.9(3) . . . no
C13 C16 C18 108.9(4) . . . no
C13 C16 C19 109.4(4) . . . no
C17 C16 C18 107.2(6) . . . no
C17 C16 C19 110.6(7) . . . no
C18 C16 C19 106.5(7) . . . no
N22 C23 C24 107.5(3) . . . no
N22 C23 C26 123.9(3) . . . no
C24 C23 C26 128.5(3) . . . no
C23 C24 C25 106.2(3) . . . no
N21 C25 C24 109.8(3) . . . no
C23 C26 C27 109.7(4) . . . no
C23 C26 C28 109.6(4) . . . no
C23 C26 C29 111.8(4) . . . no
C27 C26 C28 108.2(5) . . . no
C27 C26 C29 108.2(6) . . . no
C28 C26 C29 109.2(5) . . . no
N32 C33 C34 106.9(3) . . . no
N32 C33 C36 122.3(3) . . . no
C34 C33 C36 130.7(3) . . . no
C33 C34 C35 106.0(3) . . . no
N31 C35 C34 109.9(3) . . . no
C33 C36 C37 110.2(3) . . . no
C33 C36 C38 109.1(3) . . . no
C33 C36 C39 109.5(4) . . . no
C37 C36 C38 110.1(4) . . . no
C37 C36 C39 107.8(4) . . . no
C38 C36 C39 110.2(4) . . . no
N42 C43 C44 109.5(3) . . . no
N42 C43 C46 121.2(4) . . . no
C44 C43 C46 129.3(4) . . . no
C43 C44 C45 105.6(3) . . . no
N41 C45 C44 108.7(4) . . . no
C43 C46 C47 110.2(4) . . . no
C43 C46 C48 109.0(4) . . . no
C43 C46 C49 109.7(5) . . . no
C47 C46 C48 110.4(6) . . . no
C47 C46 C49 108.0(5) . . . no
C48 C46 C49 109.3(5) . . . no
N52 C53 C54 109.5(3) . . . no
N52 C53 C56 120.8(4) . . . no
C54 C53 C56 129.8(4) . . . no
C53 C54 C55 105.9(4) . . . no
N51 C55 C54 109.2(4) . . . no
C53 C56 C57 108.4(6) . . . no
C53 C56 C58 112.6(5) . . . no
C53 C56 C59 109.1(6) . . . no
C57 C56 C58 110.1(9) . . . no
C57 C56 C59 105.7(9) . . . no
C58 C56 C59 110.7(9) . . . no
N62 C63 C64 107.7(3) . . . no
N62 C63 C66 122.1(4) . . . no
C64 C63 C66 130.2(4) . . . no
C63 C64 C65 105.4(3) . . . no
N61 C65 C64 110.0(4) . . . no
C63 C66 C67 109.9(5) . . . no
C63 C66 C68 109.6(3) . . . no
C63 C66 C69 109.7(4) . . . no
C67 C66 C68 110.0(5) . . . no
C67 C66 C69 107.3(5) . . . no
C68 C66 C69 110.3(6) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
PD1 N12 2.012(2) . . yes
PD1 N21 2.017(2) . . yes
PD1 N31 2.021(3) . . yes
PD1 N41 2.020(3) . . yes
PD2 N11 2.018(3) . . yes
PD2 N22 2.015(2) . . yes
PD2 N51 2.013(3) . . yes
PD2 N61 2.036(2) . . yes
N11 N12 1.368(3) . . no
N11 C15 1.329(4) . . no
N12 C13 1.343(4) . . no
N21 N22 1.364(3) . . no
N21 C25 1.328(4) . . no
N22 C23 1.346(4) . . no
N31 N32 1.350(3) . . no
N31 C35 1.326(4) . . no
N32 C33 1.342(4) . . no
N41 N42 1.351(4) . . no
N41 C45 1.341(5) . . no
N42 C43 1.352(4) . . no
N51 N52 1.358(4) . . no
N51 C55 1.327(5) . . no
N52 C53 1.349(5) . . no
N61 N62 1.351(3) . . no
N61 C65 1.306(5) . . no
N62 C63 1.348(5) . . no
C13 C14 1.380(5) . . no
C13 C16 1.514(5) . . no
C14 C15 1.373(5) . . no
C16 C17 1.471(7) . . no
C16 C18 1.508(8) . . no
C16 C19 1.445(8) . . no
C23 C24 1.386(5) . . no
C23 C26 1.511(5) . . no
C24 C25 1.364(5) . . no
C26 C27 1.520(8) . . no
C26 C28 1.505(6) . . no
C26 C29 1.515(8) . . no
C33 C34 1.368(5) . . no
C33 C36 1.513(5) . . no
C34 C35 1.386(5) . . no
C36 C37 1.526(7) . . no
C36 C38 1.492(6) . . no
C36 C39 1.510(6) . . no
C43 C44 1.378(6) . . no
C43 C46 1.517(6) . . no
C44 C45 1.370(6) . . no
C46 C47 1.507(8) . . no
C46 C48 1.523(8) . . no
C46 C49 1.532(7) . . no
C53 C54 1.364(6) . . no
C53 C56 1.516(6) . . no
C54 C55 1.357(6) . . no
C56 C57 1.46(1) . . no
C56 C58 1.430(10) . . no
C56 C59 1.49(1) . . no
C63 C64 1.362(6) . . no
C63 C66 1.515(5) . . no
C64 C65 1.393(5) . . no
C66 C67 1.504(8) . . no
C66 C68 1.496(7) . . no
C66 C69 1.522(9) . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N31 C38 3.381(6) . 3_657 ?
N32 C38 3.550(6) . 3_657 ?
C19 C65 3.558(7) . 4_555 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
PD1 N12 N11 PD2 -23.1(3) . . . . yes
PD1 N12 N11 C15 176.5(2) . . . . no
PD1 N12 C13 C14 -174.4(3) . . . . no
PD1 N12 C13 C16 6.9(6) . . . . no
PD1 N21 N22 PD2 -21.7(2) . . . . yes
PD1 N21 N22 C23 158.7(2) . . . . no
PD1 N21 C25 C24 -154.8(3) . . . . no
PD1 N31 N32 C33 179.7(2) . . . . no
PD1 N31 C35 C34 -179.5(2) . . . . no
PD1 N41 N42 C43 174.6(2) . . . . no
PD1 N41 C45 C44 -174.5(3) . . . . no
PD2 N11 N12 C13 160.0(2) . . . . no
PD2 N11 C15 C14 -156.6(3) . . . . no
PD2 N22 N21 C25 179.6(2) . . . . no
PD2 N22 C23 C24 -178.8(3) . . . . no
PD2 N22 C23 C26 4.3(6) . . . . no
PD2 N51 N52 C53 167.5(3) . . . . no
PD2 N51 C55 C54 -168.2(3) . . . . no
PD2 N61 N62 C63 179.9(2) . . . . no
PD2 N61 C65 C64 -179.8(3) . . . . no
N11 PD2 N22 N21 74.9(2) . . . . no
N11 PD2 N22 C23 -105.6(3) . . . . no
N11 PD2 N51 N52 -176(1) . . . . no
N11 PD2 N51 C55 -10(1) . . . . no
N11 PD2 N61 N62 164.5(2) . . . . no
N11 PD2 N61 C65 -16.9(3) . . . . no
N11 N12 PD1 N21 76.2(2) . . . . no
N11 N12 PD1 N31 101(1) . . . . no
N11 N12 PD1 N41 -100.1(2) . . . . no
N11 N12 C13 C14 1.5(4) . . . . no
N11 N12 C13 C16 -177.3(3) . . . . no
N11 C15 C14 C13 1.9(5) . . . . no
N12 PD1 N21 N22 -48.2(2) . . . . no
N12 PD1 N21 C25 104.3(3) . . . . no
N12 PD1 N31 N32 143(1) . . . . no
N12 PD1 N31 C35 -37(1) . . . . no
N12 PD1 N41 N42 -148.6(3) . . . . no
N12 PD1 N41 C45 24.3(3) . . . . no
N12 N11 PD2 N22 -46.9(2) . . . . no
N12 N11 PD2 N51 -7(1) . . . . no
N12 N11 PD2 N61 134.1(2) . . . . no
N12 N11 C15 C14 -1.0(5) . . . . no
N12 C13 C14 C15 -2.1(5) . . . . no
N12 C13 C16 C17 26.4(7) . . . . no
N12 C13 C16 C18 146.0(5) . . . . no
N12 C13 C16 C19 -98.0(7) . . . . no
N21 PD1 N12 C13 -108.2(3) . . . . no
N21 PD1 N31 N32 168.3(2) . . . . no
N21 PD1 N31 C35 -12.2(3) . . . . no
N21 PD1 N41 N42 177.2(8) . . . . no
N21 PD1 N41 C45 -9(1) . . . . no
N21 N22 PD2 N51 -101.7(2) . . . . no
N21 N22 PD2 N61 97(2) . . . . no
N21 N22 C23 C24 0.8(4) . . . . no
N21 N22 C23 C26 -176.1(3) . . . . no
N21 C25 C24 C23 1.1(5) . . . . no
N22 PD2 N11 C15 107.1(3) . . . . no
N22 PD2 N51 N52 -137.5(3) . . . . no
N22 PD2 N51 C55 28.6(4) . . . . no
N22 PD2 N61 N62 142(1) . . . . no
N22 PD2 N61 C65 -39(2) . . . . no
N22 N21 PD1 N31 133.4(2) . . . . no
N22 N21 PD1 N41 -13(1) . . . . no
N22 N21 C25 C24 -0.7(4) . . . . no
N22 C23 C24 C25 -1.1(4) . . . . no
N22 C23 C26 C27 56.1(6) . . . . no
N22 C23 C26 C28 174.8(4) . . . . no
N22 C23 C26 C29 -64.0(6) . . . . no
N31 PD1 N12 C13 -82(1) . . . . no
N31 PD1 N21 C25 -74.2(3) . . . . no
N31 PD1 N41 N42 30.0(3) . . . . no
N31 PD1 N41 C45 -157.1(3) . . . . no
N31 N32 C33 C34 -0.2(4) . . . . no
N31 N32 C33 C36 -176.7(3) . . . . no
N31 C35 C34 C33 -0.1(4) . . . . no
N32 N31 PD1 N41 -15.3(2) . . . . no
N32 N31 C35 C34 0.0(4) . . . . no
N32 C33 C34 C35 0.2(4) . . . . no
N32 C33 C36 C37 -47.8(5) . . . . no
N32 C33 C36 C38 73.2(5) . . . . no
N32 C33 C36 C39 -166.2(4) . . . . no
N41 PD1 N12 C13 75.6(3) . . . . no
N41 PD1 N21 C25 138.6(9) . . . . no
N41 PD1 N31 C35 164.2(3) . . . . no
N41 N42 C43 C44 -0.5(4) . . . . no
N41 N42 C43 C46 -180.0(4) . . . . no
N41 C45 C44 C43 0.3(5) . . . . no
N42 N41 C45 C44 -0.7(5) . . . . no
N42 C43 C44 C45 0.1(5) . . . . no
N42 C43 C46 C47 51.6(6) . . . . no
N42 C43 C46 C48 -69.8(6) . . . . no
N42 C43 C46 C49 170.5(4) . . . . no
N51 PD2 N11 C15 146(1) . . . . no
N51 PD2 N22 C23 77.8(3) . . . . no
N51 PD2 N61 N62 -18.8(2) . . . . no
N51 PD2 N61 C65 159.8(3) . . . . no
N51 N52 C53 C54 1.7(5) . . . . no
N51 N52 C53 C56 -177.7(4) . . . . no
N51 C55 C54 C53 1.5(6) . . . . no
N52 N51 PD2 N61 41.6(3) . . . . no
N52 N51 C55 C54 -0.5(5) . . . . no
N52 C53 C54 C55 -1.9(6) . . . . no
N52 C53 C56 C57 -80.9(9) . . . . no
N52 C53 C56 C58 41.2(9) . . . . no
N52 C53 C56 C59 164.4(9) . . . . no
N61 PD2 N11 C15 -71.8(3) . . . . no
N61 PD2 N22 C23 -83(2) . . . . no
N61 PD2 N51 C55 -152.3(4) . . . . no
N61 N62 C63 C64 -0.6(4) . . . . no
N61 N62 C63 C66 -178.6(3) . . . . no
N61 C65 C64 C63 0.7(5) . . . . no
N62 N61 C65 C64 -1.1(4) . . . . no
N62 C63 C64 C65 -0.1(4) . . . . no
N62 C63 C66 C67 -167.3(5) . . . . no
N62 C63 C66 C68 71.7(6) . . . . no
N62 C63 C66 C69 -49.6(5) . . . . no
C13 N12 N11 C15 -0.3(4) . . . . no
C14 C13 C16 C17 -152.1(6) . . . . no
C14 C13 C16 C18 -32.5(7) . . . . no
C14 C13 C16 C19 83.5(8) . . . . no
C15 C14 C13 C16 176.6(4) . . . . no
C23 N22 N21 C25 -0.1(3) . . . . no
C24 C23 C26 C27 -120.1(6) . . . . no
C24 C23 C26 C28 -1.4(7) . . . . no
C24 C23 C26 C29 119.8(6) . . . . no
C25 C24 C23 C26 175.5(4) . . . . no
C33 N32 N31 C35 0.1(3) . . . . no
C34 C33 C36 C37 136.6(4) . . . . no
C34 C33 C36 C38 -102.4(5) . . . . no
C34 C33 C36 C39 18.3(6) . . . . no
C35 C34 C33 C36 176.3(3) . . . . no
C43 N42 N41 C45 0.7(4) . . . . no
C44 C43 C46 C47 -127.7(6) . . . . no
C44 C43 C46 C48 110.9(6) . . . . no
C44 C43 C46 C49 -8.8(7) . . . . no
C45 C44 C43 C46 179.5(4) . . . . no
C53 N52 N51 C55 -0.7(4) . . . . no
C54 C53 C56 C57 99.8(10) . . . . no
C54 C53 C56 C58 -138.1(9) . . . . no
C54 C53 C56 C59 -14(1) . . . . no
C55 C54 C53 C56 177.4(5) . . . . no
C63 N62 N61 C65 1.1(4) . . . . no
C64 C63 C66 C67 15.2(7) . . . . no
C64 C63 C66 C68 -105.8(6) . . . . no
C64 C63 C66 C69 132.9(5) . . . . no
C65 C64 C63 C66 177.7(4) . . . . no
C65 C64 C63 C66 177.7(4) . . . . no
