#------------------------------------------------------------------------------
#$Date: 2018-09-01 14:55:45 +0300 (Sat, 01 Sep 2018) $
#$Revision: 210296 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/43/4314332.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_4314332
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                   20
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6584
_journal_page_last               6584
_journal_paper_doi               10.1021/ic030215k
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C46 H72 Ag2 N14 Pd2'
_chemical_formula_weight         1249.70
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.792(2)
_cell_angle_beta                 93.4591(8)
_cell_angle_gamma                108.9882(5)
_cell_formula_units_Z            2
_cell_length_a                   12.9227(4)
_cell_length_b                   13.737(1)
_cell_length_c                   16.9794(9)
_cell_measurement_reflns_used    14228
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2750.6(3)
_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    'DIRDIF94 (PATTY)'
_diffrn_measured_fraction_theta_full 0.9325
_diffrn_measured_fraction_theta_max 0.9325
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24127
_diffrn_reflns_theta_full        27.58
_diffrn_reflns_theta_max         27.58
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.478
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.2Ueq(C)'
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11845
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.0024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.05000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                10322
_reflns_number_total             11845
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic030215k_7.cif
_cod_data_source_block           (Pd2Ag2(3-t-Bupz)6).2CH3CN
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C46 H72 Ag2 N14 Pd2 '
_cod_database_code               4314332
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.77922(2) 0.75576(2) 0.73709(1) 0.04156(6) Uani 1.00 d . . .
Ag2 Ag 0.88511(2) 1.11841(2) 0.77876(1) 0.04531(6) Uani 1.00 d . . .
Pd1 Pd 0.62300(2) 0.91777(2) 0.72172(1) 0.03115(5) Uani 1.00 d . . .
Pd2 Pd 0.83505(2) 0.91376(2) 0.61536(1) 0.03414(6) Uani 1.00 d . . .
N1 N 0.7078(4) 0.0920(5) 0.1552(3) 0.127(2) Uani 1.00 d . . .
N4 N 0.0593(5) 0.0402(6) 0.1224(4) 0.145(3) Uani 1.00 d . . .
N11 N 0.7623(2) 1.0229(2) 0.6183(1) 0.0393(6) Uani 1.00 d . . .
N12 N 0.6654(2) 1.0193(2) 0.6471(1) 0.0344(5) Uani 1.00 d . . .
N21 N 0.6883(2) 0.7963(2) 0.5847(1) 0.0385(6) Uani 1.00 d . . .
N22 N 0.5962(2) 0.7929(2) 0.6217(1) 0.0354(5) Uani 1.00 d . . .
N31 N 0.5886(2) 0.8186(2) 0.7965(1) 0.0394(6) Uani 1.00 d . . .
N32 N 0.6478(2) 0.7544(2) 0.8043(1) 0.0391(6) Uani 1.00 d . . .
N41 N 0.6534(2) 1.0418(2) 0.8204(1) 0.0412(6) Uani 1.00 d . . .
N42 N 0.7522(2) 1.1250(2) 0.8431(1) 0.0433(6) Uani 1.00 d . . .
N51 N 0.9059(2) 0.8023(2) 0.6045(1) 0.0428(6) Uani 1.00 d . . .
N52 N 0.8975(2) 0.7414(2) 0.6586(1) 0.0397(6) Uani 1.00 d . . .
N61 N 0.9850(2) 1.0298(2) 0.6404(1) 0.0418(6) Uani 1.00 d . . .
N62 N 1.0131(2) 1.1155(2) 0.7064(2) 0.0429(6) Uani 1.00 d . . .
C2 C 0.7701(3) 0.0771(4) 0.1946(3) 0.077(1) Uani 1.00 d . . .
C3 C 0.8517(4) 0.0598(5) 0.2456(4) 0.098(2) Uani 1.00 d . . .
C5 C 0.1232(5) 0.0359(5) 0.0787(3) 0.096(2) Uani 1.00 d . . .
C6 C 0.2019(5) 0.0325(5) 0.0256(3) 0.095(2) Uani 1.00 d . . .
C13 C 0.6347(2) 1.0966(2) 0.6280(2) 0.0436(8) Uani 1.00 d . . .
C14 C 0.7132(3) 1.1506(3) 0.5864(2) 0.060(1) Uani 1.00 d . . .
C15 C 0.7916(3) 1.1019(3) 0.5813(2) 0.0566(10) Uani 1.00 d . . .
C16 C 0.5335(3) 1.1242(3) 0.6492(2) 0.0519(9) Uani 1.00 d . . .
C17 C 0.4881(4) 1.1560(5) 0.5776(3) 0.097(2) Uani 1.00 d . . .
C18 C 0.5700(4) 1.2199(4) 0.7244(4) 0.095(2) Uani 1.00 d . . .
C19 C 0.4429(3) 1.0329(3) 0.6654(3) 0.070(1) Uani 1.00 d . . .
C23 C 0.5130(2) 0.7023(2) 0.5818(2) 0.0400(7) Uani 1.00 d . . .
C24 C 0.5535(3) 0.6481(2) 0.5188(2) 0.0518(8) Uani 1.00 d . . .
C25 C 0.6617(3) 0.7085(2) 0.5228(2) 0.0475(8) Uani 1.00 d . . .
C26 C 0.3967(3) 0.6635(3) 0.6034(2) 0.0512(8) Uani 1.00 d . . .
C27 C 0.3571(3) 0.7544(3) 0.6387(3) 0.066(1) Uani 1.00 d . . .
C28 C 0.3944(3) 0.5939(3) 0.6627(2) 0.065(1) Uani 1.00 d . . .
C29 C 0.3166(3) 0.5942(3) 0.5264(3) 0.072(1) Uani 1.00 d . . .
C33 C 0.6037(2) 0.6986(3) 0.8580(2) 0.0472(8) Uani 1.00 d . . .
C34 C 0.5160(3) 0.7275(3) 0.8841(2) 0.059(1) Uani 1.00 d . . .
C35 C 0.5096(3) 0.8023(3) 0.8441(2) 0.0530(9) Uani 1.00 d . . .
C36 C 0.6451(3) 0.6143(3) 0.8782(2) 0.063(1) Uani 1.00 d . . .
C37 C 0.6181(4) 0.5218(4) 0.8024(4) 0.093(2) Uani 1.00 d . . .
C38 C 0.7679(3) 0.6592(4) 0.9083(3) 0.076(1) Uani 1.00 d . . .
C39 C 0.5850(5) 0.5718(6) 0.9445(4) 0.120(2) Uani 1.00 d . . .
C43 C 0.7411(3) 1.1932(3) 0.9105(2) 0.0519(8) Uani 1.00 d . . .
C44 C 0.6360(3) 1.1542(3) 0.9289(2) 0.065(1) Uani 1.00 d . . .
C45 C 0.5852(3) 1.0598(3) 0.8722(2) 0.0566(9) Uani 1.00 d . . .
C46 C 0.8330(3) 1.2973(3) 0.9509(3) 0.073(1) Uani 1.00 d . . .
C47 C 0.7944(5) 1.3591(5) 1.0231(4) 0.126(2) Uani 1.00 d . . .
C48 C 0.8650(4) 1.3651(4) 0.8905(4) 0.101(2) Uani 1.00 d . . .
C49 C 0.9326(4) 1.2761(4) 0.9854(3) 0.096(2) Uani 1.00 d . . .
C53 C 0.9518(3) 0.6731(3) 0.6346(2) 0.0479(8) Uani 1.00 d . . .
C54 C 0.9934(3) 0.6904(3) 0.5646(2) 0.064(1) Uani 1.00 d . . .
C55 C 0.9629(3) 0.7712(3) 0.5469(2) 0.058(1) Uani 1.00 d . . .
C56 C 0.9609(3) 0.5936(3) 0.6812(2) 0.061(1) Uani 1.00 d . . .
C57 C 0.8489(5) 0.5185(4) 0.6848(4) 0.110(2) Uani 1.00 d . . .
C58 C 1.0258(9) 0.5319(8) 0.6383(6) 0.201(5) Uani 1.00 d . . .
C59 C 1.0132(7) 0.6477(5) 0.7671(4) 0.140(3) Uani 1.00 d . . .
C63 C 1.1169(2) 1.1795(3) 0.7038(2) 0.0462(8) Uani 1.00 d . . .
C64 C 1.1546(2) 1.1342(3) 0.6362(2) 0.0559(10) Uani 1.00 d . . .
C65 C 1.0710(3) 1.0415(3) 0.5985(2) 0.0512(9) Uani 1.00 d . . .
C66 C 1.1751(3) 1.2837(3) 0.7677(3) 0.070(1) Uani 1.00 d . . .
C67 C 1.1135(6) 1.3594(5) 0.7647(6) 0.167(3) Uani 1.00 d . . .
C68 C 1.1755(7) 1.2645(6) 0.8513(4) 0.161(3) Uani 1.00 d . . .
C69 C 1.2902(5) 1.3350(5) 0.7512(5) 0.146(2) Uani 1.00 d . . .
H3a H 0.8190 0.0252 0.2852 0.1130 Uiso 1.00 calc . . .
H3b H 0.8878 0.0176 0.2138 0.1130 Uiso 1.00 calc . . .
H3c H 0.9081 0.1270 0.2742 0.1130 Uiso 1.00 calc . . .
H6a H 0.2001 -0.0383 0.0057 0.1156 Uiso 1.00 calc . . .
H6b H 0.1883 0.0597 -0.0199 0.1156 Uiso 1.00 calc . . .
H6c H 0.2745 0.0758 0.0539 0.1156 Uiso 1.00 calc . . .
H14 H 0.7130 1.2094 0.5645 0.0709 Uiso 1.00 calc . . .
H15 H 0.8558 1.1211 0.5545 0.0670 Uiso 1.00 calc . . .
H17a H 0.5419 1.2121 0.5642 0.1210 Uiso 1.00 calc . . .
H17b H 0.4648 1.0947 0.5294 0.1210 Uiso 1.00 calc . . .
H17c H 0.4243 1.1737 0.5884 0.1210 Uiso 1.00 calc . . .
H18a H 0.6037 1.2017 0.7701 0.1100 Uiso 1.00 calc . . .
H18b H 0.6268 1.2791 0.7140 0.1100 Uiso 1.00 calc . . .
H18c H 0.5113 1.2407 0.7416 0.1100 Uiso 1.00 calc . . .
H19a H 0.3811 1.0535 0.6778 0.0846 Uiso 1.00 calc . . .
H19b H 0.4209 0.9738 0.6189 0.0846 Uiso 1.00 calc . . .
H19c H 0.4689 1.0122 0.7109 0.0846 Uiso 1.00 calc . . .
H24 H 0.5139 0.5823 0.4801 0.0621 Uiso 1.00 calc . . .
H25 H 0.7110 0.6907 0.4868 0.0569 Uiso 1.00 calc . . .
H27a H 0.4060 0.8005 0.6880 0.0826 Uiso 1.00 calc . . .
H27b H 0.3573 0.7968 0.6012 0.0826 Uiso 1.00 calc . . .
H27c H 0.2847 0.7288 0.6527 0.0826 Uiso 1.00 calc . . .
H28a H 0.3225 0.5684 0.6774 0.0812 Uiso 1.00 calc . . .
H28b H 0.4144 0.5339 0.6379 0.0812 Uiso 1.00 calc . . .
H28c H 0.4459 0.6339 0.7109 0.0812 Uiso 1.00 calc . . .
H29a H 0.2439 0.5665 0.5390 0.0885 Uiso 1.00 calc . . .
H29b H 0.3160 0.6356 0.4879 0.0885 Uiso 1.00 calc . . .
H29c H 0.3392 0.5361 0.5015 0.0885 Uiso 1.00 calc . . .
H34 H 0.4703 0.7015 0.9223 0.0695 Uiso 1.00 calc . . .
H35 H 0.4559 0.8365 0.8480 0.0642 Uiso 1.00 calc . . .
H37a H 0.5392 0.4921 0.7839 0.1092 Uiso 1.00 calc . . .
H37b H 0.6521 0.5467 0.7575 0.1092 Uiso 1.00 calc . . .
H37c H 0.6425 0.4670 0.8111 0.1092 Uiso 1.00 calc . . .
H38a H 0.7930 0.6062 0.9224 0.0928 Uiso 1.00 calc . . .
H38b H 0.8082 0.6848 0.8674 0.0928 Uiso 1.00 calc . . .
H38c H 0.7843 0.7175 0.9560 0.0928 Uiso 1.00 calc . . .
H39a H 0.6036 0.6342 0.9947 0.1367 Uiso 1.00 calc . . .
H39b H 0.5091 0.5471 0.9312 0.1367 Uiso 1.00 calc . . .
H39c H 0.6114 0.5226 0.9613 0.1367 Uiso 1.00 calc . . .
H44 H 0.6056 1.1862 0.9729 0.0752 Uiso 1.00 calc . . .
H45 H 0.5105 1.0123 0.8708 0.0672 Uiso 1.00 calc . . .
H47a H 0.8492 1.4210 1.0522 0.1419 Uiso 1.00 calc . . .
H47b H 0.7292 1.3697 1.0063 0.1419 Uiso 1.00 calc . . .
H47c H 0.7730 1.3123 1.0624 0.1419 Uiso 1.00 calc . . .
H48a H 0.9215 1.4303 0.9145 0.1217 Uiso 1.00 calc . . .
H48b H 0.8873 1.3274 0.8440 0.1217 Uiso 1.00 calc . . .
H48c H 0.8005 1.3792 0.8707 0.1217 Uiso 1.00 calc . . .
H49a H 0.9124 1.2336 1.0233 0.1143 Uiso 1.00 calc . . .
H49b H 0.9614 1.2399 0.9426 0.1143 Uiso 1.00 calc . . .
H49c H 0.9893 1.3420 1.0132 0.1143 Uiso 1.00 calc . . .
H54 H 1.0354 0.6533 0.5338 0.0738 Uiso 1.00 calc . . .
H55 H 0.9794 0.8005 0.5006 0.0691 Uiso 1.00 calc . . .
H57a H 0.8061 0.5595 0.7125 0.1313 Uiso 1.00 calc . . .
H57b H 0.8106 0.4835 0.6312 0.1313 Uiso 1.00 calc . . .
H57c H 0.8532 0.4693 0.7138 0.1313 Uiso 1.00 calc . . .
H58a H 1.0416 0.4880 0.6708 0.2599 Uiso 1.00 calc . . .
H58b H 1.0025 0.5016 0.5870 0.2599 Uiso 1.00 calc . . .
H58c H 1.1050 0.5888 0.6432 0.2599 Uiso 1.00 calc . . .
H59a H 1.0219 0.5979 0.7959 0.1579 Uiso 1.00 calc . . .
H59b H 1.0860 0.6985 0.7682 0.1579 Uiso 1.00 calc . . .
H59c H 0.9709 0.6856 0.7954 0.1579 Uiso 1.00 calc . . .
H64 H 1.2241 1.1631 0.6186 0.0680 Uiso 1.00 calc . . .
H65 H 1.0732 0.9914 0.5492 0.0615 Uiso 1.00 calc . . .
H67a H 1.1474 1.4244 0.8027 0.1942 Uiso 1.00 calc . . .
H67b H 1.1090 1.3706 0.7104 0.1942 Uiso 1.00 calc . . .
H67c H 1.0384 1.3274 0.7741 0.1942 Uiso 1.00 calc . . .
H68a H 1.1033 1.2371 0.8612 0.1712 Uiso 1.00 calc . . .
H68b H 1.2162 1.2210 0.8555 0.1712 Uiso 1.00 calc . . .
H68c H 1.2124 1.3340 0.8899 0.1712 Uiso 1.00 calc . . .
H69a H 1.3314 1.2847 0.7559 0.1669 Uiso 1.00 calc . . .
H69b H 1.2921 1.3434 0.6987 0.1669 Uiso 1.00 calc . . .
H69c H 1.3289 1.3981 0.7911 0.1669 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)
;
Ag Ag -0.897 1.101
;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
N32 AG1 N52 173.02(9) . . . yes
N42 AG2 N62 175.39(10) . . . yes
N12 PD1 N22 88.59(9) . . . yes
N12 PD1 N31 177.38(9) . . . yes
N12 PD1 N41 91.06(9) . . . yes
N22 PD1 N31 91.58(9) . . . yes
N22 PD1 N41 178.61(9) . . . yes
N31 PD1 N41 88.72(10) . . . yes
N11 PD2 N21 90.92(9) . . . yes
N11 PD2 N51 176.30(9) . . . yes
N11 PD2 N61 90.13(10) . . . yes
N21 PD2 N51 88.12(10) . . . yes
N21 PD2 N61 177.01(9) . . . yes
N51 PD2 N61 90.66(10) . . . yes
PD2 N11 N12 125.7(2) . . . no
PD2 N11 C15 125.3(2) . . . no
N12 N11 C15 108.2(2) . . . no
PD1 N12 N11 112.5(2) . . . no
PD1 N12 C13 137.9(2) . . . no
N11 N12 C13 108.5(2) . . . no
PD2 N21 N22 125.9(2) . . . no
PD2 N21 C25 125.9(2) . . . no
N22 N21 C25 108.1(2) . . . no
PD1 N22 N21 113.7(2) . . . no
PD1 N22 C23 138.3(2) . . . no
N21 N22 C23 107.9(2) . . . no
PD1 N31 N32 122.2(2) . . . no
PD1 N31 C35 129.2(2) . . . no
N32 N31 C35 108.6(2) . . . no
AG1 N32 N31 120.0(2) . . . no
AG1 N32 C33 132.7(2) . . . no
N31 N32 C33 107.3(2) . . . no
PD1 N41 N42 123.6(2) . . . no
PD1 N41 C45 128.1(2) . . . no
N42 N41 C45 108.2(2) . . . no
AG2 N42 N41 118.8(2) . . . no
AG2 N42 C43 134.1(2) . . . no
N41 N42 C43 106.9(2) . . . no
PD2 N51 N52 121.7(2) . . . no
PD2 N51 C55 129.8(2) . . . no
N52 N51 C55 108.5(2) . . . no
AG1 N52 N51 112.8(2) . . . no
AG1 N52 C53 137.5(2) . . . no
N51 N52 C53 107.9(2) . . . no
PD2 N61 N62 122.5(2) . . . no
PD2 N61 C65 129.5(2) . . . no
N62 N61 C65 107.9(2) . . . no
AG2 N62 N61 114.6(2) . . . no
AG2 N62 C63 137.7(2) . . . no
N61 N62 C63 107.6(2) . . . no
N1 C2 C3 179.0(6) . . . no
N4 C5 C6 179.0(7) . . . no
N12 C13 C14 108.3(2) . . . no
N12 C13 C16 127.2(3) . . . no
C14 C13 C16 124.4(3) . . . no
C13 C14 C15 106.0(3) . . . no
N11 C15 C14 108.9(3) . . . no
C13 C16 C17 108.6(3) . . . no
C13 C16 C18 108.0(3) . . . no
C13 C16 C19 112.9(3) . . . no
C17 C16 C18 109.0(4) . . . no
C17 C16 C19 108.1(3) . . . no
C18 C16 C19 110.2(4) . . . no
N22 C23 C24 108.1(3) . . . no
N22 C23 C26 126.3(3) . . . no
C24 C23 C26 125.5(3) . . . no
C23 C24 C25 106.4(3) . . . no
N21 C25 C24 109.4(3) . . . no
C23 C26 C27 112.4(3) . . . no
C23 C26 C28 108.6(3) . . . no
C23 C26 C29 109.3(3) . . . no
C27 C26 C28 111.3(3) . . . no
C27 C26 C29 107.5(3) . . . no
C28 C26 C29 107.7(3) . . . no
N32 C33 C34 109.0(3) . . . no
N32 C33 C36 122.0(3) . . . no
C34 C33 C36 128.9(3) . . . no
C33 C34 C35 105.4(3) . . . no
N31 C35 C34 109.7(3) . . . no
C33 C36 C37 108.8(3) . . . no
C33 C36 C38 111.4(3) . . . no
C33 C36 C39 109.5(3) . . . no
C37 C36 C38 110.7(4) . . . no
C37 C36 C39 107.8(4) . . . no
C38 C36 C39 108.6(4) . . . no
N42 C43 C44 109.0(3) . . . no
N42 C43 C46 121.8(3) . . . no
C44 C43 C46 129.1(3) . . . no
C43 C44 C45 105.8(3) . . . no
N41 C45 C44 110.1(3) . . . no
C43 C46 C47 109.7(3) . . . no
C43 C46 C48 110.5(3) . . . no
C43 C46 C49 110.1(4) . . . no
C47 C46 C48 108.9(5) . . . no
C47 C46 C49 106.9(4) . . . no
C48 C46 C49 110.6(4) . . . no
N52 C53 C54 108.4(3) . . . no
N52 C53 C56 122.7(3) . . . no
C54 C53 C56 128.9(3) . . . no
C53 C54 C55 106.4(3) . . . no
N51 C55 C54 108.7(3) . . . no
C53 C56 C57 110.6(3) . . . no
C53 C56 C58 108.5(4) . . . no
C53 C56 C59 111.3(4) . . . no
C57 C56 C58 109.0(6) . . . no
C57 C56 C59 106.5(5) . . . no
C58 C56 C59 110.9(6) . . . no
N62 C63 C64 108.9(3) . . . no
N62 C63 C66 122.2(3) . . . no
C64 C63 C66 128.9(3) . . . no
C63 C64 C65 106.0(3) . . . no
N61 C65 C64 109.6(3) . . . no
C63 C66 C67 109.7(4) . . . no
C63 C66 C68 110.0(4) . . . no
C63 C66 C69 110.4(4) . . . no
C67 C66 C68 107.7(6) . . . no
C67 C66 C69 107.9(5) . . . no
C68 C66 C69 111.2(5) . . . 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
AG1 N32 2.099(2) . . yes
AG1 N52 2.116(2) . . yes
AG2 N42 2.106(2) . . yes
AG2 N62 2.124(2) . . yes
PD1 N12 2.054(2) . . yes
PD1 N22 2.049(2) . . yes
PD1 N31 2.026(2) . . yes
PD1 N41 2.020(2) . . yes
PD2 N11 2.005(2) . . yes
PD2 N21 1.997(2) . . yes
PD2 N51 2.007(2) . . yes
PD2 N61 2.017(2) . . yes
N1 C2 1.114(6) . . no
N4 C5 1.150(8) . . no
N11 N12 1.362(3) . . no
N11 C15 1.334(4) . . no
N12 C13 1.340(4) . . no
N21 N22 1.371(3) . . no
N21 C25 1.344(4) . . no
N22 C23 1.353(4) . . no
N31 N32 1.363(3) . . no
N31 C35 1.333(4) . . no
N32 C33 1.354(4) . . no
N41 N42 1.372(3) . . no
N41 C45 1.324(4) . . no
N42 C43 1.356(4) . . no
N51 N52 1.359(3) . . no
N51 C55 1.337(4) . . no
N52 C53 1.353(4) . . no
N61 N62 1.365(3) . . no
N61 C65 1.339(4) . . no
N62 C63 1.352(4) . . no
C2 C3 1.435(6) . . no
C5 C6 1.404(8) . . no
C13 C14 1.381(4) . . no
C13 C16 1.519(4) . . no
C14 C15 1.381(4) . . no
C16 C17 1.526(5) . . no
C16 C18 1.537(6) . . no
C16 C19 1.502(5) . . no
C23 C24 1.392(4) . . no
C23 C26 1.520(4) . . no
C24 C25 1.363(5) . . no
C26 C27 1.517(5) . . no
C26 C28 1.530(5) . . no
C26 C29 1.526(5) . . no
C33 C34 1.384(5) . . no
C33 C36 1.518(5) . . no
C34 C35 1.371(5) . . no
C36 C37 1.526(7) . . no
C36 C38 1.512(6) . . no
C36 C39 1.520(5) . . no
C43 C44 1.372(5) . . no
C43 C46 1.512(5) . . no
C44 C45 1.363(5) . . no
C46 C47 1.536(5) . . no
C46 C48 1.522(8) . . no
C46 C49 1.521(7) . . no
C53 C54 1.371(5) . . no
C53 C56 1.513(5) . . no
C54 C55 1.377(5) . . no
C56 C57 1.493(7) . . no
C56 C58 1.490(6) . . no
C56 C59 1.487(7) . . no
C63 C64 1.374(5) . . no
C63 C66 1.519(5) . . no
C64 C65 1.364(5) . . no
C66 C67 1.508(8) . . no
C66 C68 1.500(8) . . no
C66 C69 1.498(6) . . 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
AG1 N4 3.246(7) . 2_666 ?
AG1 C5 3.575(6) . 2_666 ?
AG2 N4 3.251(7) . 2_666 ?
AG2 C5 3.538(6) . 2_666 ?
N1 C35 3.557(6) . 2_666 ?
N4 C3 3.542(8) . 1_455 ?
N32 C5 3.495(6) . 2_666 ?
N32 C6 3.545(6) . 2_666 ?
N42 C5 3.549(7) . 2_666 ?
N42 C6 3.580(6) . 2_666 ?
N51 C3 3.594(6) . 2_766 ?
N52 C3 3.499(6) . 2_766 ?
N61 C3 3.460(5) . 2_766 ?
N62 C3 3.600(6) . 2_766 ?
C3 C65 3.487(6) . 2_766 ?
C39 C39 3.406(9) . 2_667 ?
C65 C65 3.475(7) . 2_776 ?
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
AG1 N32 N31 PD1 -0.3(3) . . . . yes
AG1 N32 N31 C35 179.2(2) . . . . no
AG1 N32 C33 C34 -179.2(2) . . . . no
AG1 N32 C33 C36 -2.7(5) . . . . no
AG1 N52 N51 PD2 11.4(3) . . . . yes
AG1 N52 N51 C55 -166.6(2) . . . . no
AG1 N52 C53 C54 162.3(3) . . . . no
AG1 N52 C53 C56 -17.8(5) . . . . no
AG2 N42 N41 PD1 -5.6(3) . . . . yes
AG2 N42 N41 C45 175.9(2) . . . . no
AG2 N42 C43 C44 -175.7(3) . . . . no
AG2 N42 C43 C46 8.0(5) . . . . no
AG2 N62 N61 PD2 -1.3(3) . . . . yes
AG2 N62 N61 C65 176.8(2) . . . . no
AG2 N62 C63 C64 -175.4(2) . . . . no
AG2 N62 C63 C66 4.1(5) . . . . no
PD1 N12 N11 PD2 18.7(3) . . . . yes
PD1 N12 N11 C15 -170.6(2) . . . . no
PD1 N12 C13 C14 166.8(2) . . . . no
PD1 N12 C13 C16 -11.9(5) . . . . no
PD1 N22 N21 PD2 -4.6(3) . . . . yes
PD1 N22 N21 C25 177.3(2) . . . . no
PD1 N22 C23 C24 -176.4(2) . . . . no
PD1 N22 C23 C26 1.4(5) . . . . no
PD1 N31 N32 C33 -179.7(2) . . . . no
PD1 N31 C35 C34 179.7(2) . . . . no
PD1 N41 N42 C43 178.8(2) . . . . no
PD1 N41 C45 C44 -177.8(3) . . . . no
PD2 N11 N12 C13 -170.8(2) . . . . no
PD2 N11 C15 C14 171.0(2) . . . . no
PD2 N21 N22 C23 178.1(2) . . . . no
PD2 N21 C25 C24 -178.0(2) . . . . no
PD2 N51 N52 C53 179.0(2) . . . . no
PD2 N51 C55 C54 -178.8(3) . . . . no
PD2 N61 N62 C63 -177.8(2) . . . . no
PD2 N61 C65 C64 177.6(2) . . . . no
N11 PD2 N21 N22 -47.5(2) . . . . no
N11 PD2 N21 C25 130.3(3) . . . . no
N11 PD2 N51 N52 -144(1) . . . . no
N11 PD2 N51 C55 32(1) . . . . no
N11 PD2 N61 N62 54.4(2) . . . . no
N11 PD2 N61 C65 -123.3(3) . . . . no
N11 N12 PD1 N22 -68.6(2) . . . . no
N11 N12 PD1 N31 25(2) . . . . no
N11 N12 PD1 N41 110.1(2) . . . . no
N11 N12 C13 C14 0.0(4) . . . . no
N11 N12 C13 C16 -178.7(3) . . . . no
N11 C15 C14 C13 -0.3(4) . . . . no
N12 PD1 N22 N21 60.9(2) . . . . no
N12 PD1 N22 C23 -122.9(3) . . . . no
N12 PD1 N31 N32 -33(2) . . . . no
N12 PD1 N31 C35 146(1) . . . . no
N12 PD1 N41 N42 -55.3(2) . . . . no
N12 PD1 N41 C45 122.9(3) . . . . no
N12 N11 PD2 N21 38.7(2) . . . . no
N12 N11 PD2 N51 113(1) . . . . no
N12 N11 PD2 N61 -144.1(2) . . . . no
N12 N11 C15 C14 0.3(4) . . . . no
N12 C13 C14 C15 0.2(4) . . . . no
N12 C13 C16 C17 -142.8(4) . . . . no
N12 C13 C16 C18 99.2(4) . . . . no
N12 C13 C16 C19 -22.9(5) . . . . no
N21 PD2 N11 C15 -130.4(3) . . . . no
N21 PD2 N51 N52 -70.0(2) . . . . no
N21 PD2 N51 C55 107.6(3) . . . . no
N21 PD2 N61 N62 164(1) . . . . no
N21 PD2 N61 C65 -12(2) . . . . no
N21 N22 PD1 N31 -116.5(2) . . . . no
N21 N22 PD1 N41 -14(3) . . . . no
N21 N22 C23 C24 -0.1(3) . . . . no
N21 N22 C23 C26 177.7(3) . . . . no
N21 C25 C24 C23 -0.2(4) . . . . no
N22 PD1 N12 C13 125.0(3) . . . . no
N22 PD1 N31 N32 59.7(2) . . . . no
N22 PD1 N31 C35 -119.6(3) . . . . no
N22 PD1 N41 N42 19(4) . . . . no
N22 PD1 N41 C45 -162(3) . . . . no
N22 N21 PD2 N51 136.1(2) . . . . no
N22 N21 PD2 N61 -157(1) . . . . no
N22 N21 C25 C24 0.2(3) . . . . no
N22 C23 C24 C25 0.2(4) . . . . no
N22 C23 C26 C27 33.6(4) . . . . no
N22 C23 C26 C28 -90.0(4) . . . . no
N22 C23 C26 C29 152.8(3) . . . . no
N31 PD1 N12 C13 -141(1) . . . . no
N31 PD1 N22 C23 59.7(3) . . . . no
N31 PD1 N41 N42 122.1(2) . . . . no
N31 PD1 N41 C45 -59.7(3) . . . . no
N31 N32 AG1 N52 -93.6(7) . . . . no
N31 N32 C33 C34 0.1(4) . . . . no
N31 N32 C33 C36 176.7(3) . . . . no
N31 C35 C34 C33 -0.2(4) . . . . no
N32 AG1 N52 N51 90.4(7) . . . . no
N32 AG1 N52 C53 -72.0(8) . . . . no
N32 N31 PD1 N41 -119.0(2) . . . . no
N32 N31 C35 C34 0.3(4) . . . . no
N32 C33 C34 C35 0.0(4) . . . . no
N32 C33 C36 C37 -66.4(4) . . . . no
N32 C33 C36 C38 55.9(5) . . . . no
N32 C33 C36 C39 176.0(4) . . . . no
N41 PD1 N12 C13 -56.4(3) . . . . no
N41 PD1 N22 C23 161(3) . . . . no
N41 PD1 N31 C35 61.7(3) . . . . no
N41 N42 AG2 N62 79(1) . . . . no
N41 N42 C43 C44 -1.1(4) . . . . no
N41 N42 C43 C46 -177.5(3) . . . . no
N41 C45 C44 C43 -1.2(5) . . . . no
N42 AG2 N62 N61 -75(1) . . . . no
N42 AG2 N62 C63 99(1) . . . . no
N42 N41 C45 C44 0.5(4) . . . . no
N42 C43 C44 C45 1.4(5) . . . . no
N42 C43 C46 C47 177.6(4) . . . . no
N42 C43 C46 C48 57.5(5) . . . . no
N42 C43 C46 C49 -65.0(5) . . . . no
N51 PD2 N11 C15 -55(1) . . . . no
N51 PD2 N21 C25 -46.2(3) . . . . no
N51 PD2 N61 N62 -129.2(2) . . . . no
N51 PD2 N61 C65 53.1(3) . . . . no
N51 N52 C53 C54 -0.6(4) . . . . no
N51 N52 C53 C56 179.3(3) . . . . no
N51 C55 C54 C53 0.6(5) . . . . no
N52 AG1 N32 C33 85.7(8) . . . . no
N52 N51 PD2 N61 112.8(2) . . . . no
N52 N51 C55 C54 -1.0(4) . . . . no
N52 C53 C54 C55 0.0(4) . . . . no
N52 C53 C56 C57 60.7(5) . . . . no
N52 C53 C56 C58 -179.8(6) . . . . no
N52 C53 C56 C59 -57.5(6) . . . . no
N61 PD2 N11 C15 46.8(3) . . . . no
N61 PD2 N21 C25 19(1) . . . . no
N61 PD2 N51 C55 -69.7(3) . . . . no
N61 N62 C63 C64 -0.1(3) . . . . no
N61 N62 C63 C66 179.4(3) . . . . no
N61 C65 C64 C63 0.3(4) . . . . no
N62 AG2 N42 C43 -106(1) . . . . no
N62 N61 C65 C64 -0.4(4) . . . . no
N62 C63 C64 C65 -0.1(4) . . . . no
N62 C63 C66 C67 -63.7(6) . . . . no
N62 C63 C66 C68 54.5(6) . . . . no
N62 C63 C66 C69 177.6(5) . . . . no
C13 N12 N11 C15 -0.2(3) . . . . no
C14 C13 C16 C17 38.8(5) . . . . no
C14 C13 C16 C18 -79.3(5) . . . . no
C14 C13 C16 C19 158.6(4) . . . . no
C15 C14 C13 C16 178.9(3) . . . . no
C23 N22 N21 C25 -0.1(3) . . . . no
C24 C23 C26 C27 -149.0(3) . . . . no
C24 C23 C26 C28 87.4(4) . . . . no
C24 C23 C26 C29 -29.8(4) . . . . no
C25 C24 C23 C26 -177.7(3) . . . . no
C33 N32 N31 C35 -0.3(3) . . . . no
C34 C33 C36 C37 109.4(4) . . . . no
C34 C33 C36 C38 -128.3(4) . . . . no
C34 C33 C36 C39 -8.2(6) . . . . no
C35 C34 C33 C36 -176.2(4) . . . . no
C43 N42 N41 C45 0.4(4) . . . . no
C44 C43 C46 C47 2.0(7) . . . . no
C44 C43 C46 C48 -118.1(5) . . . . no
C44 C43 C46 C49 119.5(5) . . . . no
C45 C44 C43 C46 177.4(4) . . . . no
C53 N52 N51 C55 1.0(3) . . . . no
C54 C53 C56 C57 -119.4(5) . . . . no
C54 C53 C56 C58 0.1(8) . . . . no
C54 C53 C56 C59 122.4(5) . . . . no
C55 C54 C53 C56 -179.8(4) . . . . no
C63 N62 N61 C65 0.3(3) . . . . no
C64 C63 C66 C67 115.7(6) . . . . no
C64 C63 C66 C68 -126.1(5) . . . . no
C64 C63 C66 C69 -3.0(7) . . . . no
C65 C64 C63 C66 -179.6(3) . . . . no
C65 C64 C63 C66 -179.6(3) . . . . no
