#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004773.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_7004773
loop_
_publ_author_name
'Heckenroth, Marion'
'Kluser, Evelyne'
'Neels, Antonia'
'Albrecht, Martin'
_publ_section_title
;
 Palladation of diimidazolium salts at the C4 position: access to
 remarkably electron-rich palladium(ii) centers
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6242
_journal_page_last               6249
_journal_paper_doi               10.1039/b812405a
_journal_year                    2008
_chemical_formula_sum            'C12 H17.5 I2 N4.5 Pd'
_chemical_formula_weight         585.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_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                   13.7424(13)
_cell_length_b                   18.4993(17)
_cell_length_c                   6.9570(7)
_cell_measurement_reflns_used    18042
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      1.85
_cell_volume                     1768.6(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            20143
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    4.536
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_correction_T_min  0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.693
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.247
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         1725
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.247
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0537P)²+8.9510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                1554
_reflns_number_total             1725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812405a.txt
_cod_data_source_block           2a
_cod_original_formula_sum        'C12 H17.50 I2 N4.50 Pd'
_cod_database_code               7004773
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3257(13) -0.4291(10) -0.357(3) 0.039(4) Uani 0.50 1 d P . .
C2 C 0.3632(15) -0.4962(9) -0.316(3) 0.044(4) Uani 0.50 1 d P . .
H2A H 0.3907 -0.5119 -0.1982 0.053 Uiso 0.50 1 calc PR . .
C3 C 0.3085(15) -0.5023(9) -0.619(2) 0.044(4) Uani 0.50 1 d P . .
C4 C 0.2566(11) -0.3753(9) -0.658(2) 0.042(3) Uani 0.50 1 d P . .
H4A H 0.3083 -0.3389 -0.6790 0.050 Uiso 0.50 1 calc PR . .
H4B H 0.2332 -0.3921 -0.7853 0.050 Uiso 0.50 1 calc PR . .
C5 C 0.0878(12) -0.3305(10) -0.622(3) 0.041(4) Uani 0.50 1 d P . .
C6 C 0.0983(11) -0.2925(10) -0.316(3) 0.039(4) Uani 0.50 1 d P . .
H6A H 0.0780 -0.2732 -0.1961 0.046 Uiso 0.50 1 calc PR . .
C7 C 0.1861(12) -0.3213(10) -0.360(3) 0.035(4) Uani 0.50 1 d P . .
C8 C 0.3800(12) -0.6173(6) -0.5000 0.062(4) Uani 1 2 d S . .
H8A H 0.4356 -0.6244 -0.4137 0.093 Uiso 0.50 1 calc PR . .
H8B H 0.3981 -0.6320 -0.6306 0.093 Uiso 0.50 1 calc PR . .
H8C H 0.3251 -0.6467 -0.4557 0.093 Uiso 0.50 1 calc PR . .
C9 C 0.2860(13) -0.5283(9) -0.811(3) 0.054(4) Uani 0.50 1 d P . .
H9A H 0.2184 -0.5451 -0.8153 0.080 Uiso 0.50 1 calc PR . .
H9B H 0.3297 -0.5683 -0.8441 0.080 Uiso 0.50 1 calc PR . .
H9C H 0.2947 -0.4889 -0.9038 0.080 Uiso 0.50 1 calc PR . .
C10 C 0.0510(12) -0.3461(10) -0.816(2) 0.050(4) Uani 0.50 1 d P . .
H10A H 0.0241 -0.3951 -0.8188 0.075 Uiso 0.50 1 calc PR . .
H10B H 0.1043 -0.3422 -0.9084 0.075 Uiso 0.50 1 calc PR . .
H10C H -0.0001 -0.3112 -0.8486 0.075 Uiso 0.50 1 calc PR . .
C11 C -0.0625(9) -0.2741(8) -0.5000 0.062(4) Uani 1 2 d S . .
H11A H -0.0809 -0.2586 -0.6298 0.094 Uiso 0.50 1 calc PR . .
H11B H -0.0703 -0.2335 -0.4106 0.094 Uiso 0.50 1 calc PR . .
H11C H -0.1044 -0.3142 -0.4597 0.094 Uiso 0.50 1 calc PR . .
C12 C 0.007(2) -0.523(2) -0.562(4) 0.050(5) Uiso 0.25 1 d PD . .
C13 C 0.080(2) -0.5267(19) -0.721(4) 0.050(5) Uiso 0.25 1 d PD . .
H13A H 0.0464 -0.5278 -0.8454 0.076 Uiso 0.25 1 calc PR . .
H13B H 0.1194 -0.5706 -0.7068 0.076 Uiso 0.25 1 calc PR . .
H13C H 0.1226 -0.4842 -0.7158 0.076 Uiso 0.25 1 calc PR . .
I1 I 0.46585(5) -0.36844(4) 0.0000 0.0447(2) Uani 1 2 d S . .
I2 I 0.27319(5) -0.21857(4) 0.0000 0.0433(2) Uani 1 2 d S . .
N1 N 0.3519(8) -0.5405(5) -0.5000 0.054(3) Uani 1 2 d S . .
N2 N 0.2952(10) -0.4368(7) -0.5475(18) 0.034(5) Uani 0.50 1 d P . .
N3 N 0.1768(9) -0.3437(8) -0.5501(17) 0.029(4) Uani 0.50 1 d P . .
N4 N 0.0392(7) -0.2978(6) -0.5000 0.049(2) Uani 1 2 d S . .
N5 N -0.0241(18) -0.520(2) -0.400(4) 0.050(5) Uiso 0.25 1 d PD . .
Pd1 Pd 0.30651(8) -0.33959(6) -0.20193(16) 0.0340(3) Uani 0.50 1 d P . .
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'
I I -0.4742 1.8119 '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'
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
N2 C1 C2 102(2) 6_554 . ?
N2 C1 C4 80(2) 6_554 6_554 ?
C2 C1 C4 153.4(18) . 6_554 ?
N2 C1 C3 68.6(19) 6_554 6_554 ?
C2 C1 C3 37.3(10) . 6_554 ?
C4 C1 C3 126.7(18) 6_554 6_554 ?
N2 C1 N2 15.2(9) 6_554 . ?
C2 C1 N2 102.4(15) . . ?
C4 C1 N2 86.6(15) 6_554 . ?
C3 C1 N2 74.6(13) 6_554 . ?
N2 C1 C1 33.7(17) 6_554 6_554 ?
C2 C1 C1 101.9(11) . 6_554 ?
C4 C1 C1 94.4(11) 6_554 6_554 ?
C3 C1 C1 83.0(11) 6_554 6_554 ?
N2 C1 C1 18.5(10) . 6_554 ?
N2 C1 Pd1 122(2) 6_554 . ?
C2 C1 Pd1 133.5(15) . . ?
C4 C1 Pd1 43.0(8) 6_554 . ?
C3 C1 Pd1 148.8(14) 6_554 . ?
N2 C1 Pd1 124.0(14) . . ?
C1 C1 Pd1 122.8(6) 6_554 . ?
C1 C2 N1 106.0(15) . . ?
C1 C2 H2A 127.0 . . ?
N1 C2 H2A 127.0 . . ?
C2 C3 N1 90.2(19) 6_554 . ?
C2 C3 N2 101(2) 6_554 . ?
N1 C3 N2 109.9(13) . . ?
C2 C3 C1 71(2) 6_554 6_554 ?
N1 C3 C1 123.9(15) . 6_554 ?
N2 C3 C1 34.2(8) . 6_554 ?
C2 C3 C9 75.7(18) 6_554 . ?
N1 C3 C9 121.8(15) . . ?
N2 C3 C9 128.1(15) . . ?
C1 C3 C9 104.3(16) 6_554 . ?
C2 C3 C3 120.7(16) 6_554 6_554 ?
N1 C3 C3 48.2(9) . 6_554 ?
N2 C3 C3 68.0(10) . 6_554 ?
C1 C3 C3 97.0(11) 6_554 6_554 ?
C9 C3 C3 156.9(11) . 6_554 ?
C2 C3 N2 111(2) 6_554 6_554 ?
N1 C3 N2 90.3(11) . 6_554 ?
N2 C3 N2 21.3(9) . 6_554 ?
C1 C3 N2 53.0(11) 6_554 6_554 ?
C9 C3 N2 147.7(15) . 6_554 ?
C3 C3 N2 46.7(8) 6_554 6_554 ?
N3 C4 N2 108.2(13) . . ?
N3 C4 H4A 110.1 . . ?
N2 C4 H4A 110.1 . . ?
N3 C4 H4B 110.1 . . ?
N2 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
C6 C5 N4 92.2(19) 6_554 . ?
C6 C5 N3 101(2) 6_554 . ?
N4 C5 N3 109.0(14) . . ?
C6 C5 C7 71(2) 6_554 6_554 ?
N4 C5 C7 122.5(15) . 6_554 ?
N3 C5 C7 32.7(8) . 6_554 ?
C6 C5 C10 76(2) 6_554 . ?
N4 C5 C10 122.6(14) . . ?
N3 C5 C10 128.3(15) . . ?
C7 C5 C10 106.2(16) 6_554 . ?
C6 C5 C5 121.1(17) 6_554 6_554 ?
N4 C5 C5 46.7(9) . 6_554 ?
N3 C5 C5 68.2(10) . 6_554 ?
C7 C5 C5 95.4(11) 6_554 6_554 ?
C10 C5 C5 156.6(10) . 6_554 ?
C6 C5 N3 111(2) 6_554 6_554 ?
N4 C5 N3 88.7(11) . 6_554 ?
N3 C5 N3 22.0(8) . 6_554 ?
C7 C5 N3 52.0(11) 6_554 6_554 ?
C10 C5 N3 148.4(15) . 6_554 ?
C5 C5 N3 46.2(7) 6_554 6_554 ?
C7 C6 N4 105.2(15) . . ?
C7 C6 H6A 127.4 . . ?
N4 C6 H6A 127.4 . . ?
N3 C7 C6 104(2) 6_554 . ?
N3 C7 C5 72(2) 6_554 6_554 ?
C6 C7 C5 35.8(9) . 6_554 ?
N3 C7 N3 16.5(10) 6_554 . ?
C6 C7 N3 104.4(16) . . ?
C5 C7 N3 77.5(14) 6_554 . ?
N3 C7 C4 78.5(19) 6_554 6_554 ?
C6 C7 C4 151.6(18) . 6_554 ?
C5 C7 C4 127.2(18) 6_554 6_554 ?
N3 C7 C4 86.3(13) . 6_554 ?
N3 C7 C7 34.6(19) 6_554 6_554 ?
C6 C7 C7 103.0(11) . 6_554 ?
C5 C7 C7 84.6(11) 6_554 6_554 ?
N3 C7 C7 18.1(10) . 6_554 ?
C4 C7 C7 95.1(10) 6_554 6_554 ?
N3 C7 Pd1 120(2) 6_554 . ?
C6 C7 Pd1 132.6(15) . . ?
C5 C7 Pd1 147.4(14) 6_554 . ?
N3 C7 Pd1 122.9(13) . . ?
C4 C7 Pd1 42.4(8) 6_554 . ?
C7 C7 Pd1 123.0(5) 6_554 . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N4 C11 H11A 109.5 . . ?
N4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C12 122(5) 6_554 6_554 ?
N5 C12 N5 88(8) 6_554 5_544 ?
C12 C12 N5 108(3) 6_554 5_544 ?
N5 C12 C12 73(7) 6_554 2_545 ?
C12 C12 C12 90.000(10) 6_554 2_545 ?
N5 C12 C12 34(3) 5_544 2_545 ?
N5 C12 N5 101(6) 6_554 . ?
C12 C12 N5 21(2) 6_554 . ?
N5 C12 N5 110(4) 5_544 . ?
C12 C12 N5 83(3) 2_545 . ?
N5 C12 C12 100(7) 6_554 5_544 ?
C12 C12 C12 45(3) 6_554 5_544 ?
N5 C12 C12 68(4) 5_544 5_544 ?
C12 C12 C12 45(3) 2_545 5_544 ?
N5 C12 C12 41.7(18) . 5_544 ?
N5 C12 N5 121(7) 6_554 2_545 ?
C12 C12 N5 36.0(11) 6_554 2_545 ?
N5 C12 N5 72(4) 5_544 2_545 ?
C12 C12 N5 59.1(15) 2_545 2_545 ?
N5 C12 N5 44(3) . 2_545 ?
C12 C12 N5 21(2) 5_544 2_545 ?
N5 C12 C13 100(6) 6_554 . ?
C12 C12 C13 137.6(19) 6_554 . ?
N5 C12 C13 68(3) 5_544 . ?
C12 C12 C13 101(4) 2_545 . ?
N5 C12 C13 158(3) . . ?
C12 C12 C13 131(5) 5_544 . ?
N5 C12 C13 121(3) 2_545 . ?
N5 C12 C13 25(7) 6_554 2_545 ?
C12 C12 C13 126.4(12) 6_554 2_545 ?
N5 C12 C13 63(3) 5_544 2_545 ?
C12 C12 C13 52(2) 2_545 2_545 ?
N5 C12 C13 108(3) . 2_545 ?
C12 C12 C13 89(3) 5_544 2_545 ?
N5 C12 C13 108(2) 2_545 2_545 ?
C13 C12 C13 91(3) . 2_545 ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Pd1 I1 Pd1 63.87(5) . 6 ?
Pd1 I2 Pd1 63.16(5) . 6 ?
C3 N1 C3 83.5(18) 6_554 . ?
C3 N1 C8 132.6(9) 6_554 . ?
C3 N1 C8 132.6(9) . . ?
C3 N1 C2 35.4(9) 6_554 . ?
C3 N1 C2 107.5(12) . . ?
C8 N1 C2 119.4(8) . . ?
C3 N1 C2 107.5(12) 6_554 6_554 ?
C3 N1 C2 35.4(9) . 6_554 ?
C8 N1 C2 119.4(8) . 6_554 ?
C2 N1 C2 113.7(14) . 6_554 ?
N2 N2 C1 146.3(18) 6_554 6_554 ?
N2 N2 C3 112.0(10) 6_554 . ?
C1 N2 C3 77(2) 6_554 . ?
N2 N2 C1 18.5(10) 6_554 . ?
C1 N2 C1 128(3) 6_554 . ?
C3 N2 C1 114.0(15) . . ?
N2 N2 C4 121.6(8) 6_554 . ?
C1 N2 C4 67.4(18) 6_554 . ?
C3 N2 C4 124.2(13) . . ?
C1 N2 C4 121.7(15) . . ?
N2 N2 C3 46.7(8) 6_554 6_554 ?
C1 N2 C3 130(2) 6_554 6_554 ?
C3 N2 C3 65.3(15) . 6_554 ?
C1 N2 C3 52.4(11) . 6_554 ?
C4 N2 C3 162.5(14) . 6_554 ?
N2 N2 C2 123.3(7) 6_554 6_554 ?
C1 N2 C2 51.2(18) 6_554 6_554 ?
C3 N2 C2 30.2(10) . 6_554 ?
C1 N2 C2 115.0(13) . 6_554 ?
C4 N2 C2 113.6(12) . 6_554 ?
C3 N2 C2 81.9(10) 6_554 6_554 ?
N2 N2 C4 41.2(6) 6_554 6_554 ?
C1 N2 C4 132(2) 6_554 6_554 ?
C3 N2 C4 150.2(15) . 6_554 ?
C1 N2 C4 46.3(10) . 6_554 ?
C4 N2 C4 80.3(13) . 6_554 ?
C3 N2 C4 86.8(10) 6_554 6_554 ?
C2 N2 C4 160.7(10) 6_554 6_554 ?
N2 N2 Pd1 134.0(3) 6_554 6_554 ?
C1 N2 Pd1 42.4(16) 6_554 6_554 ?
C3 N2 Pd1 112.8(11) . 6_554 ?
C1 N2 Pd1 124.6(12) . 6_554 ?
C4 N2 Pd1 26.5(7) . 6_554 ?
C3 N2 Pd1 170.2(11) 6_554 6_554 ?
C2 N2 Pd1 92.4(8) 6_554 6_554 ?
C4 N2 Pd1 96.4(7) 6_554 6_554 ?
N3 N3 C7 145.4(19) 6_554 6_554 ?
N3 N3 C5 111.8(10) 6_554 . ?
C7 N3 C5 75(2) 6_554 . ?
N3 N3 C7 18.1(10) 6_554 . ?
C7 N3 C7 127(3) 6_554 . ?
C5 N3 C7 112.5(15) . . ?
N3 N3 C4 121.2(8) 6_554 . ?
C7 N3 C4 70.5(18) 6_554 . ?
C5 N3 C4 124.6(13) . . ?
C7 N3 C4 122.9(14) . . ?
N3 N3 C6 123.0(7) 6_554 6_554 ?
C7 N3 C6 50.0(18) 6_554 6_554 ?
C5 N3 C6 28.7(9) . 6_554 ?
C7 N3 C6 114.2(13) . 6_554 ?
C4 N3 C6 114.6(11) . 6_554 ?
N3 N3 C5 46.2(7) 6_554 6_554 ?
C7 N3 C5 128(2) 6_554 6_554 ?
C5 N3 C5 65.6(16) . 6_554 ?
C7 N3 C5 50.6(10) . 6_554 ?
C4 N3 C5 161.8(13) . 6_554 ?
C6 N3 C5 81.5(10) 6_554 6_554 ?
N3 N3 C4 40.6(6) 6_554 6_554 ?
C7 N3 C4 134(2) 6_554 6_554 ?
C5 N3 C4 149.4(14) . 6_554 ?
C7 N3 C4 46.9(9) . 6_554 ?
C4 N3 C4 80.6(12) . 6_554 ?
C6 N3 C4 160.9(10) 6_554 6_554 ?
C5 N3 C4 85.7(9) 6_554 6_554 ?
N3 N3 Pd1 134.0(3) 6_554 6_554 ?
C7 N3 Pd1 44.8(17) 6_554 6_554 ?
C5 N3 Pd1 112.9(11) . 6_554 ?
C7 N3 Pd1 125.8(12) . 6_554 ?
C4 N3 Pd1 27.2(7) . 6_554 ?
C6 N3 Pd1 93.3(8) 6_554 6_554 ?
C5 N3 Pd1 170.1(10) 6_554 6_554 ?
C4 N3 Pd1 97.1(7) 6_554 6_554 ?
C5 N4 C5 86.6(19) 6_554 . ?
C5 N4 C11 131.4(9) 6_554 . ?
C5 N4 C11 131.4(9) . . ?
C5 N4 C6 33.4(8) 6_554 . ?
C5 N4 C6 108.7(12) . . ?
C11 N4 C6 119.4(8) . . ?
C5 N4 C6 108.7(12) 6_554 6_554 ?
C5 N4 C6 33.4(8) . 6_554 ?
C11 N4 C6 119.4(8) . 6_554 ?
C6 N4 C6 114.9(14) . 6_554 ?
C12 N5 C12 73(8) 6_554 5_544 ?
C12 N5 N5 61(6) 6_554 2_545 ?
C12 N5 N5 31(3) 5_544 2_545 ?
C12 N5 C12 37(5) 6_554 . ?
C12 N5 C12 70(4) 5_544 . ?
N5 N5 C12 78(3) 2_545 . ?
C12 N5 C12 59(7) 6_554 2_545 ?
C12 N5 C12 36(3) 5_544 2_545 ?
N5 N5 C12 57.9(13) 2_545 2_545 ?
C12 N5 C12 38(3) . 2_545 ?
C12 N5 N5 58(5) 6_554 6_554 ?
C12 N5 N5 72(3) 5_544 6_554 ?
N5 N5 N5 90.000(4) 2_545 6_554 ?
C12 N5 N5 21(2) . 6_554 ?
C12 N5 N5 36.0(11) 2_545 6_554 ?
C12 N5 C13 147(9) 6_554 5_544 ?
C12 N5 C13 78(3) 5_544 5_544 ?
N5 N5 C13 85(4) 2_545 5_544 ?
C12 N5 C13 140(4) . 5_544 ?
C12 N5 C13 103(3) 2_545 5_544 ?
N5 N5 C13 126.2(19) 6_554 5_544 ?
C12 N5 C13 63(4) 6_554 6_554 ?
C12 N5 C13 89(3) 5_544 6_554 ?
N5 N5 C13 59(3) 2_545 6_554 ?
C12 N5 C13 100(2) . 6_554 ?
C12 N5 C13 108(2) 2_545 6_554 ?
N5 N5 C13 120.3(15) 6_554 6_554 ?
C13 N5 C13 102(3) 5_544 6_554 ?
C12 N5 N5 45(5) 6_554 5_544 ?
C12 N5 N5 42(3) 5_544 5_544 ?
N5 N5 N5 55(2) 2_545 5_544 ?
C12 N5 N5 28.4(18) . 5_544 ?
C12 N5 N5 14.7(17) 2_545 5_544 ?
N5 N5 N5 35(2) 6_554 5_544 ?
C13 N5 N5 116(4) 5_544 5_544 ?
C13 N5 N5 96(2) 6_554 5_544 ?
C4 Pd1 C1 43.6(8) 6_554 . ?
C4 Pd1 C7 43.8(8) 6_554 . ?
C1 Pd1 C7 87.3(8) . . ?
C4 Pd1 N3 29.1(7) 6_554 6_554 ?
C1 Pd1 N3 72.1(7) . 6_554 ?
C7 Pd1 N3 15.5(5) . 6_554 ?
C4 Pd1 N2 28.9(7) 6_554 6_554 ?
C1 Pd1 N2 15.6(6) . 6_554 ?
C7 Pd1 N2 72.0(6) . 6_554 ?
N3 Pd1 N2 56.7(4) 6_554 6_554 ?
C4 Pd1 I1 134.1(6) 6_554 . ?
C1 Pd1 I1 90.6(6) . . ?
C7 Pd1 I1 177.9(5) . . ?
N3 Pd1 I1 162.5(3) 6_554 . ?
N2 Pd1 I1 105.9(3) 6_554 . ?
C4 Pd1 I2 133.9(6) 6_554 . ?
C1 Pd1 I2 177.5(6) . . ?
C7 Pd1 I2 90.3(5) . . ?
N3 Pd1 I2 105.5(3) 6_554 . ?
N2 Pd1 I2 162.0(3) 6_554 . ?
I1 Pd1 I2 91.81(4) . . ?
C4 Pd1 Pd1 135.6(7) 6_554 6 ?
C1 Pd1 Pd1 122.8(6) . 6 ?
C7 Pd1 Pd1 123.0(5) . 6 ?
N3 Pd1 Pd1 134.0(3) 6_554 6 ?
N2 Pd1 Pd1 134.0(3) 6_554 6 ?
I1 Pd1 Pd1 58.06(3) . 6 ?
I2 Pd1 Pd1 58.42(3) . 6 ?
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
C1 N2 0.798(17) 6_554 ?
C1 C2 1.37(3) . ?
C1 C4 1.38(2) 6_554 ?
C1 C3 1.39(3) 6_554 ?
C1 N2 1.40(3) . ?
C1 Pd1 1.994(17) . ?
C2 N1 1.525(18) . ?
C2 H2A 0.9500 . ?
C3 C2 0.88(2) 6_554 ?
C3 N1 1.239(17) . ?
C3 N2 1.32(2) . ?
C3 C1 1.39(3) 6_554 ?
C3 C9 1.46(2) . ?
C3 C3 1.65(3) 6_554 ?
C3 N2 1.68(2) 6_554 ?
C4 N3 1.45(2) . ?
C4 N2 1.47(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 0.837(19) 6_554 ?
C5 N4 1.236(18) . ?
C5 N3 1.34(2) . ?
C5 C7 1.37(2) 6_554 ?
C5 C10 1.47(2) . ?
C5 C5 1.70(4) 6_554 ?
C5 N3 1.73(2) 6_554 ?
C6 C7 1.35(2) . ?
C6 N4 1.519(18) . ?
C6 H6A 0.9500 . ?
C7 N3 0.764(15) 6_554 ?
C7 C5 1.37(2) 6_554 ?
C7 N3 1.39(2) . ?
C7 C4 1.40(2) 6_554 ?
C7 Pd1 2.014(17) . ?
C8 N1 1.473(15) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N4 1.466(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N5 0.50(4) 6_554 ?
C12 C12 0.86(5) 6_554 ?
C12 N5 0.86(3) 5_544 ?
C12 C12 0.86(7) 2_545 ?
C12 N5 1.206(5) . ?
C12 C12 1.22(6) 5_544 ?
C12 N5 1.39(2) 2_545 ?
C12 C13 1.502(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
I1 Pd1 2.6558(12) . ?
I1 Pd1 2.6558(12) 6 ?
I2 Pd1 2.6825(12) . ?
I2 Pd1 2.6825(12) 6 ?
N1 C3 1.239(17) 6_554 ?
N1 C2 1.525(18) 6_554 ?
N2 N2 0.66(3) 6_554 ?
N2 C1 0.798(17) 6_554 ?
N2 C3 1.68(2) 6_554 ?
N2 C2 1.73(2) 6_554 ?
N2 C4 1.90(2) 6_554 ?
N2 Pd1 2.509(14) 6_554 ?
N3 N3 0.70(2) 6_554 ?
N3 C7 0.764(15) 6_554 ?
N3 C6 1.71(2) 6_554 ?
N3 C5 1.73(2) 6_554 ?
N3 C4 1.91(2) 6_554 ?
N3 Pd1 2.482(13) 6_554 ?
N4 C5 1.236(18) 6_554 ?
N4 C6 1.519(18) 6_554 ?
N5 C12 0.50(4) 6_554 ?
N5 C12 0.86(3) 5_544 ?
N5 N5 0.98(6) 2_545 ?
N5 C12 1.39(2) 2_545 ?
N5 N5 1.40(5) 6_554 ?
N5 C13 1.43(5) 5_544 ?
N5 C13 1.67(4) 6_554 ?
N5 N5 1.71(5) 5_544 ?
Pd1 C4 1.362(16) 6_554 ?
Pd1 N3 2.482(13) 6_554 ?
Pd1 N2 2.509(14) 6_554 ?
Pd1 Pd1 2.810(2) 6 ?
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
N2 C1 C2 N1 16(2) 6_554 . . . ?
C4 C1 C2 N1 108(4) 6_554 . . . ?
C3 C1 C2 N1 43.1(14) 6_554 . . . ?
N2 C1 C2 N1 0.7(18) . . . . ?
C1 C1 C2 N1 -18.2(13) 6_554 . . . ?
Pd1 C1 C2 N1 177.5(13) . . . . ?
N4 C6 C7 N3 -19(3) . . . 6_554 ?
N4 C6 C7 C5 -44.5(16) . . . 6_554 ?
N4 C6 C7 N3 -2.1(18) . . . . ?
N4 C6 C7 C4 -112(4) . . . 6_554 ?
N4 C6 C7 C7 16.5(12) . . . 6_554 ?
N4 C6 C7 Pd1 -177.5(12) . . . . ?
C2 C3 N1 C3 132.9(15) 6_554 . . 6_554 ?
N2 C3 N1 C3 31(2) . . . 6_554 ?
C1 C3 N1 C3 66(3) 6_554 . . 6_554 ?
C9 C3 N1 C3 -153.8(13) . . . 6_554 ?
N2 C3 N1 C3 22.4(17) 6_554 . . 6_554 ?
C2 C3 N1 C8 -82(2) 6_554 . . . ?
N2 C3 N1 C8 176.2(14) . . . . ?
C1 C3 N1 C8 -148.6(17) 6_554 . . . ?
C9 C3 N1 C8 -9(3) . . . . ?
C3 C3 N1 C8 145(2) 6_554 . . . ?
N2 C3 N1 C8 167.5(13) 6_554 . . . ?
C2 C3 N1 C2 106(2) 6_554 . . . ?
N2 C3 N1 C2 5(2) . . . . ?
C1 C3 N1 C2 40(3) 6_554 . . . ?
C9 C3 N1 C2 179.8(16) . . . . ?
C3 C3 N1 C2 -26.4(9) 6_554 . . . ?
N2 C3 N1 C2 -4.1(17) 6_554 . . . ?
N2 C3 N1 C2 -102(2) . . . 6_554 ?
C1 C3 N1 C2 -67(2) 6_554 . . 6_554 ?
C9 C3 N1 C2 73(2) . . . 6_554 ?
C3 C3 N1 C2 -132.9(15) 6_554 . . 6_554 ?
N2 C3 N1 C2 -111(2) 6_554 . . 6_554 ?
C1 C2 N1 C3 -53.1(18) . . . 6_554 ?
C1 C2 N1 C3 -3(2) . . . . ?
C1 C2 N1 C8 -176.2(14) . . . . ?
C1 C2 N1 C2 34(2) . . . 6_554 ?
C2 C3 N2 N2 -118.8(17) 6_554 . . 6_554 ?
N1 C3 N2 N2 -24(2) . . . 6_554 ?
C1 C3 N2 N2 -146.0(18) 6_554 . . 6_554 ?
C9 C3 N2 N2 160.7(18) . . . 6_554 ?
C3 C3 N2 N2 0.000(10) 6_554 . . 6_554 ?
C2 C3 N2 C1 27(2) 6_554 . . 6_554 ?
N1 C3 N2 C1 122(2) . . . 6_554 ?
C9 C3 N2 C1 -53(3) . . . 6_554 ?
C3 C3 N2 C1 146.0(18) 6_554 . . 6_554 ?
N2 C3 N2 C1 146.0(18) 6_554 . . 6_554 ?
C2 C3 N2 C1 -99(2) 6_554 . . . ?
N1 C3 N2 C1 -5(2) . . . . ?
C1 C3 N2 C1 -126(3) 6_554 . . . ?
C9 C3 N2 C1 -179(2) . . . . ?
C3 C3 N2 C1 20.0(11) 6_554 . . . ?
N2 C3 N2 C1 20.0(11) 6_554 . . . ?
C2 C3 N2 C4 78(2) 6_554 . . . ?
N1 C3 N2 C4 172.4(15) . . . . ?
C1 C3 N2 C4 50.9(19) 6_554 . . . ?
C9 C3 N2 C4 -2(3) . . . . ?
C3 C3 N2 C4 -163.1(19) 6_554 . . . ?
N2 C3 N2 C4 -163.1(19) 6_554 . . . ?
C2 C3 N2 C3 -118.8(17) 6_554 . . 6_554 ?
N1 C3 N2 C3 -24(2) . . . 6_554 ?
C1 C3 N2 C3 -146.0(18) 6_554 . . 6_554 ?
C9 C3 N2 C3 160.7(18) . . . 6_554 ?
N2 C3 N2 C3 0.000(16) 6_554 . . 6_554 ?
N1 C3 N2 C2 94(2) . . . 6_554 ?
C1 C3 N2 C2 -27(2) 6_554 . . 6_554 ?
C9 C3 N2 C2 -80(3) . . . 6_554 ?
C3 C3 N2 C2 118.8(17) 6_554 . . 6_554 ?
N2 C3 N2 C2 118.8(17) 6_554 . . 6_554 ?
C2 C3 N2 C4 -141(3) 6_554 . . 6_554 ?
N1 C3 N2 C4 -47(4) . . . 6_554 ?
C1 C3 N2 C4 -168(3) 6_554 . . 6_554 ?
C9 C3 N2 C4 139(2) . . . 6_554 ?
C3 C3 N2 C4 -22(2) 6_554 . . 6_554 ?
N2 C3 N2 C4 -22(2) 6_554 . . 6_554 ?
C2 C3 N2 Pd1 51(2) 6_554 . . 6_554 ?
N1 C3 N2 Pd1 145.0(13) . . . 6_554 ?
C1 C3 N2 Pd1 23.5(15) 6_554 . . 6_554 ?
C9 C3 N2 Pd1 -30(3) . . . 6_554 ?
C3 C3 N2 Pd1 169.5(11) 6_554 . . 6_554 ?
N2 C3 N2 Pd1 169.5(11) 6_554 . . 6_554 ?
C2 C1 N2 N2 90(3) . . . 6_554 ?
C4 C1 N2 N2 -65(3) 6_554 . . 6_554 ?
C3 C1 N2 N2 65(3) 6_554 . . 6_554 ?
C1 C1 N2 N2 180.00(3) 6_554 . . 6_554 ?
Pd1 C1 N2 N2 -88(3) . . . 6_554 ?
N2 C1 N2 C1 180.00(3) 6_554 . . 6_554 ?
C2 C1 N2 C1 -90(3) . . . 6_554 ?
C4 C1 N2 C1 115(3) 6_554 . . 6_554 ?
C3 C1 N2 C1 -115(3) 6_554 . . 6_554 ?
Pd1 C1 N2 C1 92(3) . . . 6_554 ?
N2 C1 N2 C3 -88(3) 6_554 . . . ?
C2 C1 N2 C3 2(2) . . . . ?
C4 C1 N2 C3 -152.6(17) 6_554 . . . ?
C3 C1 N2 C3 -23.0(14) 6_554 . . . ?
C1 C1 N2 C3 92(3) 6_554 . . . ?
Pd1 C1 N2 C3 -175.2(14) . . . . ?
N2 C1 N2 C4 95(3) 6_554 . . . ?
C2 C1 N2 C4 -175.0(15) . . . . ?
C4 C1 N2 C4 30.3(17) 6_554 . . . ?
C3 C1 N2 C4 159.9(17) 6_554 . . . ?
C1 C1 N2 C4 -85(3) 6_554 . . . ?
Pd1 C1 N2 C4 8(2) . . . . ?
N2 C1 N2 C3 -65(3) 6_554 . . 6_554 ?
C2 C1 N2 C3 25.1(12) . . . 6_554 ?
C4 C1 N2 C3 -129.6(16) 6_554 . . 6_554 ?
C1 C1 N2 C3 115(3) 6_554 . . 6_554 ?
Pd1 C1 N2 C3 -152.1(18) . . . 6_554 ?
N2 C1 N2 C2 -121(3) 6_554 . . 6_554 ?
C2 C1 N2 C2 -31.1(17) . . . 6_554 ?
C4 C1 N2 C2 174.2(14) 6_554 . . 6_554 ?
C3 C1 N2 C2 -56.2(14) 6_554 . . 6_554 ?
C1 C1 N2 C2 59(3) 6_554 . . 6_554 ?
Pd1 C1 N2 C2 151.6(12) . . . 6_554 ?
N2 C1 N2 C4 65(3) 6_554 . . 6_554 ?
C2 C1 N2 C4 155(2) . . . 6_554 ?
C3 C1 N2 C4 129.6(16) 6_554 . . 6_554 ?
C1 C1 N2 C4 -115(3) 6_554 . . 6_554 ?
Pd1 C1 N2 C4 -22.5(10) . . . 6_554 ?
N2 C1 N2 Pd1 127(3) 6_554 . . 6_554 ?
C2 C1 N2 Pd1 -143.3(12) . . . 6_554 ?
C4 C1 N2 Pd1 62.0(15) 6_554 . . 6_554 ?
C3 C1 N2 Pd1 -168.4(13) 6_554 . . 6_554 ?
C1 C1 N2 Pd1 -53(3) 6_554 . . 6_554 ?
Pd1 C1 N2 Pd1 39(2) . . . 6_554 ?
N3 C4 N2 N2 -32.7(14) . . . 6_554 ?
N3 C4 N2 C1 -176(2) . . . 6_554 ?
N3 C4 N2 C3 128.8(18) . . . . ?
N3 C4 N2 C1 -54(2) . . . . ?
N3 C4 N2 C3 10(5) . . . 6_554 ?
N3 C4 N2 C2 161.2(12) . . . 6_554 ?
N3 C4 N2 C4 -32.7(14) . . . 6_554 ?
N3 C4 N2 Pd1 -159(2) . . . 6_554 ?
C6 C5 N3 N3 119.3(18) 6_554 . . 6_554 ?
N4 C5 N3 N3 23.2(18) . . . 6_554 ?
C7 C5 N3 N3 144(2) 6_554 . . 6_554 ?
C10 C5 N3 N3 -160.6(17) . . . 6_554 ?
C5 C5 N3 N3 0.000(3) 6_554 . . 6_554 ?
C6 C5 N3 C7 -25(3) 6_554 . . 6_554 ?
N4 C5 N3 C7 -121(2) . . . 6_554 ?
C10 C5 N3 C7 55(3) . . . 6_554 ?
C5 C5 N3 C7 -144(2) 6_554 . . 6_554 ?
N3 C5 N3 C7 -144(2) 6_554 . . 6_554 ?
C6 C5 N3 C7 100(2) 6_554 . . . ?
N4 C5 N3 C7 4(2) . . . . ?
C7 C5 N3 C7 125(3) 6_554 . . . ?
C10 C5 N3 C7 179.8(19) . . . . ?
C5 C5 N3 C7 -19.6(11) 6_554 . . . ?
N3 C5 N3 C7 -19.6(11) 6_554 . . . ?
C6 C5 N3 C4 -78(2) 6_554 . . . ?
N4 C5 N3 C4 -174.2(15) . . . . ?
C7 C5 N3 C4 -53(2) 6_554 . . . ?
C10 C5 N3 C4 2(3) . . . . ?
C5 C5 N3 C4 162.6(19) 6_554 . . . ?
N3 C5 N3 C4 162.6(19) 6_554 . . . ?
N4 C5 N3 C6 -96(2) . . . 6_554 ?
C7 C5 N3 C6 25(3) 6_554 . . 6_554 ?
C10 C5 N3 C6 80(3) . . . 6_554 ?
C5 C5 N3 C6 -119.3(18) 6_554 . . 6_554 ?
N3 C5 N3 C6 -119.3(18) 6_554 . . 6_554 ?
C6 C5 N3 C5 119.3(18) 6_554 . . 6_554 ?
N4 C5 N3 C5 23.2(18) . . . 6_554 ?
C7 C5 N3 C5 144(2) 6_554 . . 6_554 ?
C10 C5 N3 C5 -160.6(17) . . . 6_554 ?
N3 C5 N3 C5 0.000(6) 6_554 . . 6_554 ?
C6 C5 N3 C4 141(3) 6_554 . . 6_554 ?
N4 C5 N3 C4 45(3) . . . 6_554 ?
C7 C5 N3 C4 166(4) 6_554 . . 6_554 ?
C10 C5 N3 C4 -139(2) . . . 6_554 ?
C5 C5 N3 C4 22(2) 6_554 . . 6_554 ?
N3 C5 N3 C4 22(2) 6_554 . . 6_554 ?
C6 C5 N3 Pd1 -50(2) 6_554 . . 6_554 ?
N4 C5 N3 Pd1 -146.1(13) . . . 6_554 ?
C7 C5 N3 Pd1 -25.0(16) 6_554 . . 6_554 ?
C10 C5 N3 Pd1 30(2) . . . 6_554 ?
C5 C5 N3 Pd1 -169.3(11) 6_554 . . 6_554 ?
N3 C5 N3 Pd1 -169.3(11) 6_554 . . 6_554 ?
C6 C7 N3 N3 -92(3) . . . 6_554 ?
C5 C7 N3 N3 -68(3) 6_554 . . 6_554 ?
C4 C7 N3 N3 61(3) 6_554 . . 6_554 ?
C7 C7 N3 N3 180.00(3) 6_554 . . 6_554 ?
Pd1 C7 N3 N3 84(3) . . . 6_554 ?
N3 C7 N3 C7 180.00(3) 6_554 . . 6_554 ?
C6 C7 N3 C7 88(3) . . . 6_554 ?
C5 C7 N3 C7 112(3) 6_554 . . 6_554 ?
C4 C7 N3 C7 -119(3) 6_554 . . 6_554 ?
Pd1 C7 N3 C7 -96(3) . . . 6_554 ?
N3 C7 N3 C5 92(3) 6_554 . . . ?
C6 C7 N3 C5 -1(2) . . . . ?
C5 C7 N3 C5 23.3(14) 6_554 . . . ?
C4 C7 N3 C5 152.7(16) 6_554 . . . ?
C7 C7 N3 C5 -88(3) 6_554 . . . ?
Pd1 C7 N3 C5 175.4(14) . . . . ?
N3 C7 N3 C4 -91(3) 6_554 . . . ?
C6 C7 N3 C4 177.3(15) . . . . ?
C5 C7 N3 C4 -158.9(17) 6_554 . . . ?
C4 C7 N3 C4 -29.4(17) 6_554 . . . ?
C7 C7 N3 C4 89(3) 6_554 . . . ?
Pd1 C7 N3 C4 -7(2) . . . . ?
N3 C7 N3 C6 123(3) 6_554 . . 6_554 ?
C6 C7 N3 C6 30.7(17) . . . 6_554 ?
C5 C7 N3 C6 54.6(14) 6_554 . . 6_554 ?
C4 C7 N3 C6 -176.0(13) 6_554 . . 6_554 ?
C7 C7 N3 C6 -57(3) 6_554 . . 6_554 ?
Pd1 C7 N3 C6 -153.4(11) . . . 6_554 ?
N3 C7 N3 C5 68(3) 6_554 . . 6_554 ?
C6 C7 N3 C5 -23.9(11) . . . 6_554 ?
C4 C7 N3 C5 129.4(16) 6_554 . . 6_554 ?
C7 C7 N3 C5 -112(3) 6_554 . . 6_554 ?
Pd1 C7 N3 C5 152.1(19) . . . 6_554 ?
N3 C7 N3 C4 -61(3) 6_554 . . 6_554 ?
C6 C7 N3 C4 -153.3(19) . . . 6_554 ?
C5 C7 N3 C4 -129.4(16) 6_554 . . 6_554 ?
C7 C7 N3 C4 119(3) 6_554 . . 6_554 ?
Pd1 C7 N3 C4 22.7(10) . . . 6_554 ?
N3 C7 N3 Pd1 -123(3) 6_554 . . 6_554 ?
C6 C7 N3 Pd1 144.4(12) . . . 6_554 ?
C5 C7 N3 Pd1 168.3(12) 6_554 . . 6_554 ?
C4 C7 N3 Pd1 -62.3(15) 6_554 . . 6_554 ?
C7 C7 N3 Pd1 57(3) 6_554 . . 6_554 ?
Pd1 C7 N3 Pd1 -40(2) . . . 6_554 ?
N2 C4 N3 N3 32.6(15) . . . 6_554 ?
N2 C4 N3 C7 176(2) . . . 6_554 ?
N2 C4 N3 C5 -128.5(18) . . . . ?
N2 C4 N3 C7 54(2) . . . . ?
N2 C4 N3 C6 -159.6(12) . . . 6_554 ?
N2 C4 N3 C5 -9(5) . . . 6_554 ?
N2 C4 N3 C4 32.6(15) . . . 6_554 ?
N2 C4 N3 Pd1 159(2) . . . 6_554 ?
C6 C5 N4 C5 -132.4(16) 6_554 . . 6_554 ?
N3 C5 N4 C5 -30(2) . . . 6_554 ?
C7 C5 N4 C5 -63(3) 6_554 . . 6_554 ?
C10 C5 N4 C5 153.4(12) . . . 6_554 ?
N3 C5 N4 C5 -21.7(16) 6_554 . . 6_554 ?
C6 C5 N4 C11 81(2) 6_554 . . . ?
N3 C5 N4 C11 -176.4(13) . . . . ?
C7 C5 N4 C11 150.4(17) 6_554 . . . ?
C10 C5 N4 C11 7(3) . . . . ?
C5 C5 N4 C11 -146(2) 6_554 . . . ?
N3 C5 N4 C11 -167.9(13) 6_554 . . . ?
C6 C5 N4 C6 -107(2) 6_554 . . . ?
N3 C5 N4 C6 -5(2) . . . . ?
C7 C5 N4 C6 -38(3) 6_554 . . . ?
C10 C5 N4 C6 178.8(15) . . . . ?
C5 C5 N4 C6 25.4(8) 6_554 . . . ?
N3 C5 N4 C6 3.7(16) 6_554 . . . ?
N3 C5 N4 C6 102(2) . . . 6_554 ?
C7 C5 N4 C6 69(2) 6_554 . . 6_554 ?
C10 C5 N4 C6 -74(2) . . . 6_554 ?
C5 C5 N4 C6 132.4(16) 6_554 . . 6_554 ?
N3 C5 N4 C6 111(2) 6_554 . . 6_554 ?
C7 C6 N4 C5 55.5(19) . . . 6_554 ?
C7 C6 N4 C5 4(2) . . . . ?
C7 C6 N4 C11 177.2(13) . . . . ?
C7 C6 N4 C6 -31(2) . . . 6_554 ?
N5 C12 N5 C12 180.00(2) 6_554 . . 6_554 ?
N5 C12 N5 C12 -88(9) 5_544 . . 6_554 ?
C12 C12 N5 C12 -109(8) 2_545 . . 6_554 ?
C12 C12 N5 C12 -88(9) 5_544 . . 6_554 ?
N5 C12 N5 C12 -57(7) 2_545 . . 6_554 ?
C13 C12 N5 C12 -7(21) . . . 6_554 ?
C13 C12 N5 C12 -155(7) 2_545 . . 6_554 ?
N5 C12 N5 C12 -92(9) 6_554 . . 5_544 ?
C12 C12 N5 C12 88(9) 6_554 . . 5_544 ?
N5 C12 N5 C12 0.000(7) 5_544 . . 5_544 ?
C12 C12 N5 C12 -21(2) 2_545 . . 5_544 ?
N5 C12 N5 C12 31(3) 2_545 . . 5_544 ?
C13 C12 N5 C12 81(14) . . . 5_544 ?
C13 C12 N5 C12 -67(3) 2_545 . . 5_544 ?
N5 C12 N5 N5 -123(7) 6_554 . . 2_545 ?
C12 C12 N5 N5 57(7) 6_554 . . 2_545 ?
N5 C12 N5 N5 -31(3) 5_544 . . 2_545 ?
C12 C12 N5 N5 -52(4) 2_545 . . 2_545 ?
C12 C12 N5 N5 -31(3) 5_544 . . 2_545 ?
C13 C12 N5 N5 50(15) . . . 2_545 ?
C13 C12 N5 N5 -98(3) 2_545 . . 2_545 ?
N5 C12 N5 C12 -71(8) 6_554 . . 2_545 ?
C12 C12 N5 C12 109(8) 6_554 . . 2_545 ?
N5 C12 N5 C12 21(2) 5_544 . . 2_545 ?
C12 C12 N5 C12 21(2) 5_544 . . 2_545 ?
N5 C12 N5 C12 52(4) 2_545 . . 2_545 ?
C13 C12 N5 C12 102(15) . . . 2_545 ?
C13 C12 N5 C12 -46(3) 2_545 . . 2_545 ?
C12 C12 N5 N5 180.000(18) 6_554 . . 6_554 ?
N5 C12 N5 N5 92(9) 5_544 . . 6_554 ?
C12 C12 N5 N5 71(8) 2_545 . . 6_554 ?
C12 C12 N5 N5 92(9) 5_544 . . 6_554 ?
N5 C12 N5 N5 123(7) 2_545 . . 6_554 ?
C13 C12 N5 N5 173(21) . . . 6_554 ?
C13 C12 N5 N5 25(7) 2_545 . . 6_554 ?
N5 C12 N5 C13 -55(13) 6_554 . . 5_544 ?
C12 C12 N5 C13 125(13) 6_554 . . 5_544 ?
N5 C12 N5 C13 37(6) 5_544 . . 5_544 ?
C12 C12 N5 C13 16(8) 2_545 . . 5_544 ?
C12 C12 N5 C13 37(6) 5_544 . . 5_544 ?
N5 C12 N5 C13 68(6) 2_545 . . 5_544 ?
C13 C12 N5 C13 118(10) . . . 5_544 ?
C13 C12 N5 C13 -30(7) 2_545 . . 5_544 ?
N5 C12 N5 C13 -178(7) 6_554 . . 6_554 ?
C12 C12 N5 C13 2(7) 6_554 . . 6_554 ?
N5 C12 N5 C13 -86(4) 5_544 . . 6_554 ?
C12 C12 N5 C13 -107(4) 2_545 . . 6_554 ?
C12 C12 N5 C13 -86(4) 5_544 . . 6_554 ?
N5 C12 N5 C13 -55(3) 2_545 . . 6_554 ?
C13 C12 N5 C13 -5(14) . . . 6_554 ?
C13 C12 N5 C13 -153.0(15) 2_545 . . 6_554 ?
N5 C12 N5 N5 -92(9) 6_554 . . 5_544 ?
C12 C12 N5 N5 88(9) 6_554 . . 5_544 ?
C12 C12 N5 N5 -21(2) 2_545 . . 5_544 ?
C12 C12 N5 N5 0.000(13) 5_544 . . 5_544 ?
N5 C12 N5 N5 31(3) 2_545 . . 5_544 ?
C13 C12 N5 N5 81(14) . . . 5_544 ?
C13 C12 N5 N5 -67(3) 2_545 . . 5_544 ?
N2 C1 Pd1 C4 16(2) 6_554 . . 6_554 ?
C2 C1 Pd1 C4 -142(3) . . . 6_554 ?
C3 C1 Pd1 C4 -85(3) 6_554 . . 6_554 ?
N2 C1 Pd1 C4 34.1(15) . . . 6_554 ?
C1 C1 Pd1 C4 56.2(12) 6_554 . . 6_554 ?
N2 C1 Pd1 C7 12(2) 6_554 . . . ?
C2 C1 Pd1 C7 -147(2) . . . . ?
C4 C1 Pd1 C7 -4.4(13) 6_554 . . . ?
C3 C1 Pd1 C7 -90(3) 6_554 . . . ?
N2 C1 Pd1 C7 29.7(16) . . . . ?
C1 C1 Pd1 C7 51.8(6) 6_554 . . . ?
N2 C1 Pd1 N3 9(2) 6_554 . . 6_554 ?
C2 C1 Pd1 N3 -150(2) . . . 6_554 ?
C4 C1 Pd1 N3 -7.6(12) 6_554 . . 6_554 ?
C3 C1 Pd1 N3 -93(3) 6_554 . . 6_554 ?
N2 C1 Pd1 N3 26.5(14) . . . 6_554 ?
C1 C1 Pd1 N3 48.6(4) 6_554 . . 6_554 ?
C2 C1 Pd1 N2 -158(4) . . . 6_554 ?
C4 C1 Pd1 N2 -16(2) 6_554 . . 6_554 ?
C3 C1 Pd1 N2 -102(4) 6_554 . . 6_554 ?
N2 C1 Pd1 N2 18.0(12) . . . 6_554 ?
C1 C1 Pd1 N2 40(2) 6_554 . . 6_554 ?
N2 C1 Pd1 I1 -169(2) 6_554 . . . ?
C2 C1 Pd1 I1 33.1(19) . . . . ?
C4 C1 Pd1 I1 175.3(12) 6_554 . . . ?
C3 C1 Pd1 I1 90(3) 6_554 . . . ?
N2 C1 Pd1 I1 -150.6(15) . . . . ?
C1 C1 Pd1 I1 -128.5(3) 6_554 . . . ?
N2 C1 Pd1 I2 21(15) 6_554 . . . ?
C2 C1 Pd1 I2 -137(12) . . . . ?
C4 C1 Pd1 I2 5(13) 6_554 . . . ?
C3 C1 Pd1 I2 -80(14) 6_554 . . . ?
N2 C1 Pd1 I2 39(14) . . . . ?
C1 C1 Pd1 I2 61(13) 6_554 . . . ?
N2 C1 Pd1 Pd1 140(2) 6_554 . . 6 ?
C2 C1 Pd1 Pd1 -18(2) . . . 6 ?
C4 C1 Pd1 Pd1 123.8(12) 6_554 . . 6 ?
C3 C1 Pd1 Pd1 38(3) 6_554 . . 6 ?
N2 C1 Pd1 Pd1 157.9(13) . . . 6 ?
C1 C1 Pd1 Pd1 180.000(5) 6_554 . . 6 ?
N3 C7 Pd1 C4 -16(2) 6_554 . . 6_554 ?
C6 C7 Pd1 C4 140(2) . . . 6_554 ?
C5 C7 Pd1 C4 87(3) 6_554 . . 6_554 ?
N3 C7 Pd1 C4 -34.7(14) . . . 6_554 ?
C7 C7 Pd1 C4 -56.4(11) 6_554 . . 6_554 ?
N3 C7 Pd1 C1 -11(2) 6_554 . . . ?
C6 C7 Pd1 C1 144.3(19) . . . . ?
C5 C7 Pd1 C1 92(3) 6_554 . . . ?
N3 C7 Pd1 C1 -30.3(15) . . . . ?
C4 C7 Pd1 C1 4.4(13) 6_554 . . . ?
C7 C7 Pd1 C1 -52.0(6) 6_554 . . . ?
C6 C7 Pd1 N3 156(4) . . . 6_554 ?
C5 C7 Pd1 N3 103(4) 6_554 . . 6_554 ?
N3 C7 Pd1 N3 -19.0(12) . . . 6_554 ?
C4 C7 Pd1 N3 16(2) 6_554 . . 6_554 ?
C7 C7 Pd1 N3 -41(2) 6_554 . . 6_554 ?
N3 C7 Pd1 N2 -8(2) 6_554 . . 6_554 ?
C6 C7 Pd1 N2 148(2) . . . 6_554 ?
C5 C7 Pd1 N2 95(3) 6_554 . . 6_554 ?
N3 C7 Pd1 N2 -27.0(13) . . . 6_554 ?
C4 C7 Pd1 N2 7.7(11) 6_554 . . 6_554 ?
C7 C7 Pd1 N2 -48.7(4) 6_554 . . 6_554 ?
N3 C7 Pd1 I1 -20(16) 6_554 . . . ?
C6 C7 Pd1 I1 136(13) . . . . ?
C5 C7 Pd1 I1 84(14) 6_554 . . . ?
N3 C7 Pd1 I1 -38(15) . . . . ?
C4 C7 Pd1 I1 -4(14) 6_554 . . . ?
C7 C7 Pd1 I1 -60(14) 6_554 . . . ?
N3 C7 Pd1 I2 169(2) 6_554 . . . ?
C6 C7 Pd1 I2 -35.3(18) . . . . ?
C5 C7 Pd1 I2 -88(3) 6_554 . . . ?
N3 C7 Pd1 I2 150.1(14) . . . . ?
C4 C7 Pd1 I2 -175.2(12) 6_554 . . . ?
C7 C7 Pd1 I2 128.4(3) 6_554 . . . ?
N3 C7 Pd1 Pd1 -139(2) 6_554 . . 6 ?
C6 C7 Pd1 Pd1 16(2) . . . 6 ?
C5 C7 Pd1 Pd1 -36(3) 6_554 . . 6 ?
N3 C7 Pd1 Pd1 -158.3(12) . . . 6 ?
C4 C7 Pd1 Pd1 -123.6(11) 6_554 . . 6 ?
C7 C7 Pd1 Pd1 180.000(2) 6_554 . . 6 ?
Pd1 I1 Pd1 C4 -124.6(10) 6 . . 6_554 ?
Pd1 I1 Pd1 C1 -129.2(5) 6 . . . ?
Pd1 I1 Pd1 C7 -121(14) 6 . . . ?
Pd1 I1 Pd1 N3 -138.3(10) 6 . . 6_554 ?
Pd1 I1 Pd1 N2 -132.3(3) 6 . . 6_554 ?
Pd1 I1 Pd1 I2 50.43(4) 6 . . . ?
Pd1 I2 Pd1 C4 124.9(10) 6 . . 6_554 ?
Pd1 I2 Pd1 C1 120(13) 6 . . . ?
Pd1 I2 Pd1 C7 129.5(5) 6 . . . ?
Pd1 I2 Pd1 N3 132.6(3) 6 . . 6_554 ?
Pd1 I2 Pd1 N2 138.5(9) 6 . . 6_554 ?
Pd1 I2 Pd1 I1 -50.16(4) 6 . . . ?
