#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004775.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_7004775
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            'C28.25 H35 I2 N4 Pd'
_chemical_formula_weight         790.80
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.572(13)
_cell_angle_beta                 107.296(13)
_cell_angle_gamma                104.040(13)
_cell_formula_units_Z            4
_cell_length_a                   12.8204(15)
_cell_length_b                   15.0692(17)
_cell_length_c                   16.8311(19)
_cell_measurement_reflns_used    2137
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.75
_cell_measurement_theta_min      2.15
_cell_volume                     2971.1(7)
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_collection       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_molecular_graphics    'PLATON03 (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_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  0.0633
_diffrn_reflns_av_sigmaI/netI    0.1389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23096
_diffrn_reflns_theta_full        26.15
_diffrn_reflns_theta_max         26.15
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.726
_exptl_absorpt_correction_T_max  0.476
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULscanABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1538
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.748
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10901
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.749
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1261
_reflns_number_gt                4822
_reflns_number_total             10901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812405a.txt
_cod_data_source_block           2d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2971.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7004775
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0071(9) 1.2039(6) 0.4330(6) 0.048(2) Uani 1 1 d . . .
C2 C 1.0460(9) 1.2834(7) 0.4030(7) 0.053(3) Uani 1 1 d . . .
H2A H 1.0085 1.2995 0.3516 0.063 Uiso 1 1 calc R . .
C3 C 1.1791(11) 1.2925(10) 0.5246(10) 0.0972(17) Uani 1 1 d . . .
C4 C 1.0905(9) 1.1465(6) 0.5660(6) 0.050(2) Uani 1 1 d . . .
H4A H 1.0948 1.0874 0.5403 0.060 Uiso 1 1 calc R . .
H4B H 1.1551 1.1693 0.6184 0.060 Uiso 1 1 calc R . .
C7 C 0.8805(9) 1.1089(5) 0.5197(6) 0.047(2) Uani 1 1 d . . .
C6 C 0.8053(9) 1.1091(6) 0.5626(6) 0.049(2) Uani 1 1 d . . .
H6A H 0.7260 1.0955 0.5380 0.059 Uiso 1 1 calc R . .
C5 C 0.9733(10) 1.1475(6) 0.6596(6) 0.049(3) Uani 1 1 d . . .
C8 C 1.2129(16) 1.4256(11) 0.4487(13) 0.143(4) Uani 1 1 d D . .
H8A H 1.1713 1.4713 0.4536 0.172 Uiso 0.50 1 calc PR A 1
H8B H 1.2859 1.4456 0.4947 0.172 Uiso 0.50 1 calc PR A 1
H8C H 1.2587 1.4593 0.5048 0.172 Uiso 0.50 1 d PR A 2
H8D H 1.1603 1.4602 0.4237 0.172 Uiso 0.50 1 d PR A 2
C9 C 1.235(3) 1.425(3) 0.3692(18) 0.143(4) Uani 0.50 1 d PD B 1
H9A H 1.2645 1.4888 0.3610 0.172 Uiso 0.50 1 calc PR B 1
H9B H 1.1639 1.3957 0.3225 0.172 Uiso 0.50 1 calc PR B 1
C9A C 1.297(3) 1.425(3) 0.402(2) 0.143(4) Uani 0.50 1 d PD B 2
H9A1 H 1.3292 1.4868 0.3909 0.172 Uiso 0.50 1 calc PR B 2
H9A2 H 1.3596 1.4011 0.4330 0.172 Uiso 0.50 1 calc PR B 2
C10 C 1.322(3) 1.370(2) 0.3716(17) 0.143(4) Uani 0.50 1 d PD B 1
H10A H 1.3994 1.4076 0.4047 0.172 Uiso 0.50 1 calc PR B 1
H10B H 1.3034 1.3128 0.3940 0.172 Uiso 0.50 1 calc PR B 1
C10A C 1.226(3) 1.361(2) 0.322(2) 0.143(4) Uani 0.50 1 d PD B 2
H10C H 1.1889 1.3012 0.3335 0.172 Uiso 0.50 1 calc PR B 2
H10D H 1.1683 1.3878 0.2888 0.172 Uiso 0.50 1 calc PR B 2
C11 C 1.3071(16) 1.3521(11) 0.2787(12) 0.143(4) Uani 1 1 d D . .
H11C H 1.3578 1.3166 0.2703 0.215 Uiso 0.50 1 calc PR B 1
H11B H 1.3250 1.4106 0.2586 0.215 Uiso 0.50 1 calc PR B 1
H11A H 1.2290 1.3174 0.2477 0.215 Uiso 0.50 1 calc PR B 1
H11D H 1.3382 1.3033 0.2994 0.215 Uiso 0.50 1 d PR B 2
H11E H 1.3669 1.4091 0.2930 0.215 Uiso 0.50 1 d PR B 2
H11F H 1.2725 1.3370 0.2185 0.215 Uiso 0.50 1 d PR B 2
C12 C 1.2828(11) 1.3265(9) 0.5990(9) 0.0972(17) Uani 1 1 d . . .
C13 C 1.3712(10) 1.2884(9) 0.6071(9) 0.0972(17) Uani 1 1 d . . .
H13A H 1.3646 1.2390 0.5664 0.117 Uiso 1 1 calc R . .
C14 C 1.4700(11) 1.3219(9) 0.6748(9) 0.0972(17) Uani 1 1 d . . .
H14A H 1.5314 1.2968 0.6791 0.117 Uiso 1 1 calc R . .
C15 C 1.4787(11) 1.3894(9) 0.7339(9) 0.0972(17) Uani 1 1 d . . .
H15A H 1.5476 1.4140 0.7786 0.117 Uiso 1 1 calc R . .
C16 C 1.3894(10) 1.4231(9) 0.7303(9) 0.0972(17) Uani 1 1 d . . .
H16A H 1.3951 1.4676 0.7750 0.117 Uiso 1 1 calc R . .
C17 C 1.2897(11) 1.3937(9) 0.6627(9) 0.0972(17) Uani 1 1 d . . .
H17A H 1.2285 1.4187 0.6600 0.117 Uiso 1 1 calc R . .
C18 C 1.0659(10) 1.1768(7) 0.7398(6) 0.058(3) Uani 1 1 d . . .
C19 C 1.1317(11) 1.1184(8) 0.7687(8) 0.076(3) Uani 1 1 d . . .
H19A H 1.1153 1.0597 0.7366 0.091 Uiso 1 1 calc R . .
C20 C 1.2197(15) 1.1442(13) 0.8426(10) 0.112(5) Uani 1 1 d . . .
H20A H 1.2603 1.1017 0.8623 0.135 Uiso 1 1 calc R . .
C21 C 1.2491(17) 1.2271(16) 0.8871(11) 0.141(7) Uani 1 1 d . . .
H21A H 1.3172 1.2474 0.9329 0.169 Uiso 1 1 calc R . .
C22 C 1.1771(16) 1.2858(12) 0.8654(9) 0.121(6) Uani 1 1 d . . .
H22A H 1.1902 1.3411 0.9015 0.145 Uiso 1 1 calc R . .
C23 C 1.0867(12) 1.2603(8) 0.7897(7) 0.080(4) Uani 1 1 d . . .
H23A H 1.0404 1.2997 0.7729 0.096 Uiso 1 1 calc R . .
C24 C 0.8079(13) 1.1314(8) 0.7115(9) 0.102(3) Uani 1 1 d D . .
H24A H 0.7372 1.1482 0.6872 0.123 Uiso 0.50 1 calc PR C 1
H24B H 0.8567 1.1806 0.7589 0.123 Uiso 0.50 1 calc PR C 1
H24C H 0.7658 1.1773 0.7056 0.123 Uiso 0.50 1 d PR C 2
H24D H 0.8644 1.1467 0.7674 0.123 Uiso 0.50 1 d PR C 2
C25A C 0.7263(18) 1.0331(13) 0.7009(18) 0.102(3) Uani 0.50 1 d PD D 2
H25A H 0.6755 1.0331 0.7344 0.123 Uiso 0.50 1 calc PR D 2
H25B H 0.6806 1.0095 0.6416 0.123 Uiso 0.50 1 calc PR D 2
C25 C 0.779(3) 1.0455(11) 0.7462(16) 0.102(3) Uani 0.50 1 d PD D 1
H25C H 0.8397 1.0556 0.8006 0.123 Uiso 0.50 1 calc PR D 1
H25D H 0.7104 1.0466 0.7598 0.123 Uiso 0.50 1 calc PR D 1
C26A C 0.8093(17) 0.9762(11) 0.7341(11) 0.102(3) Uani 0.50 1 d PD D 2
H26A H 0.8821 1.0189 0.7699 0.123 Uiso 0.50 1 calc PR D 2
H26B H 0.7796 0.9358 0.7699 0.123 Uiso 0.50 1 calc PR D 2
C26 C 0.7595(17) 0.9484(11) 0.7109(11) 0.102(3) Uani 0.50 1 d PRD D 1
H26C H 0.7595 0.9143 0.7574 0.123 Uiso 0.50 1 d PR D 1
H26D H 0.6834 0.9263 0.6701 0.123 Uiso 0.50 1 d PR D 1
C27 C 0.8310(12) 0.9183(8) 0.6693(9) 0.102(3) Uani 1 1 d D . .
H27A H 0.7844 0.8822 0.6145 0.154 Uiso 0.50 1 calc PR D 1
H27B H 0.8717 0.8805 0.7032 0.154 Uiso 0.50 1 calc PR D 1
H27C H 0.8851 0.9721 0.6624 0.154 Uiso 0.50 1 calc PR D 1
H27D H 0.8148 0.9424 0.6173 0.154 Uiso 0.50 1 d PR D 2
H27E H 0.7854 0.8553 0.6601 0.154 Uiso 0.50 1 d PR D 2
H27F H 0.9101 0.9206 0.6896 0.154 Uiso 0.50 1 d PR D 2
C28 C 0.8478(8) 1.4173(6) 0.2801(5) 0.044(2) Uani 1 1 d . . .
C29 C 0.8341(8) 1.3844(6) 0.3508(6) 0.043(2) Uani 1 1 d . . .
H29A H 0.8885 1.4039 0.4050 0.052 Uiso 1 1 calc R . .
C30 C 0.6763(8) 1.3102(6) 0.2517(6) 0.042(2) Uani 1 1 d . . .
C31 C 0.7236(8) 1.3760(6) 0.1313(5) 0.046(2) Uani 1 1 d . . .
H31A H 0.7218 1.4389 0.1215 0.055 Uiso 1 1 calc R . .
H31B H 0.6503 1.3328 0.0972 0.055 Uiso 1 1 calc R . .
C32 C 0.9283(9) 1.4021(6) 0.1492(6) 0.052(3) Uani 1 1 d . . .
C33 C 0.9837(9) 1.3659(7) 0.1052(7) 0.063(3) Uani 1 1 d . . .
H33A H 1.0632 1.3835 0.1179 0.075 Uiso 1 1 calc R . .
C34 C 0.8064(10) 1.2924(6) 0.0414(6) 0.053(3) Uani 1 1 d . . .
C35 C 0.6928(8) 1.2709(6) 0.3949(6) 0.049(2) Uani 1 1 d . . .
H35A H 0.7585 1.2615 0.4377 0.058 Uiso 1 1 calc R . .
H35B H 0.6418 1.2097 0.3664 0.058 Uiso 1 1 calc R . .
C36 C 0.6324(10) 1.3201(7) 0.4375(7) 0.069(3) Uani 1 1 d . . .
H36A H 0.5629 1.3243 0.3954 0.082 Uiso 1 1 calc R . .
H36B H 0.6807 1.3834 0.4616 0.082 Uiso 1 1 calc R . .
C37 C 0.6011(12) 1.2738(8) 0.5065(8) 0.092(5) Uani 1 1 d . . .
H37A H 0.6702 1.2672 0.5474 0.111 Uiso 1 1 calc R . .
H37B H 0.5697 1.3139 0.5360 0.111 Uiso 1 1 calc R . .
C38 C 0.5186(13) 1.1828(9) 0.4760(10) 0.110(5) Uani 1 1 d . . .
H38C H 0.4917 1.1617 0.5212 0.165 Uiso 1 1 calc R . .
H38B H 0.5544 1.1392 0.4572 0.165 Uiso 1 1 calc R . .
H38A H 0.4548 1.1869 0.4293 0.165 Uiso 1 1 calc R . .
C39 C 0.5605(8) 1.2531(6) 0.2050(6) 0.047(2) Uani 1 1 d . . .
C40 C 0.5298(9) 1.1571(7) 0.2009(6) 0.059(3) Uani 1 1 d . . .
H40A H 0.5820 1.1268 0.2300 0.070 Uiso 1 1 calc R . .
C41 C 0.4199(11) 1.1080(8) 0.1524(8) 0.073(3) Uani 1 1 d . . .
H41A H 0.3987 1.0430 0.1467 0.088 Uiso 1 1 calc R . .
C42 C 0.3414(11) 1.1504(11) 0.1125(8) 0.092(4) Uani 1 1 d . . .
H42A H 0.2659 1.1153 0.0834 0.111 Uiso 1 1 calc R . .
C43 C 0.3734(10) 1.2458(11) 0.1150(8) 0.091(4) Uani 1 1 d . . .
H43A H 0.3211 1.2752 0.0846 0.109 Uiso 1 1 calc R . .
C44 C 0.4808(9) 1.2962(8) 0.1617(7) 0.064(3) Uani 1 1 d . . .
H44A H 0.5018 1.3610 0.1650 0.077 Uiso 1 1 calc R . .
C45 C 0.6956(8) 1.2286(6) -0.0166(6) 0.049(2) Uani 1 1 d . . .
C46 C 0.6259(9) 1.1680(7) 0.0147(6) 0.056(3) Uani 1 1 d . . .
H46A H 0.6478 1.1647 0.0727 0.068 Uiso 1 1 calc R . .
C47 C 0.5242(9) 1.1121(7) -0.0389(7) 0.063(3) Uani 1 1 d . . .
H47A H 0.4730 1.0748 -0.0169 0.076 Uiso 1 1 calc R . .
C48 C 0.4956(10) 1.1099(8) -0.1248(7) 0.072(3) Uani 1 1 d . . .
H48A H 0.4283 1.0679 -0.1616 0.087 Uiso 1 1 calc R . .
C49 C 0.5648(11) 1.1681(8) -0.1548(7) 0.076(4) Uani 1 1 d . . .
H49A H 0.5447 1.1675 -0.2134 0.091 Uiso 1 1 calc R . .
C50 C 0.6651(9) 1.2292(7) -0.1023(6) 0.060(3) Uani 1 1 d . . .
H50A H 0.7120 1.2707 -0.1247 0.072 Uiso 1 1 calc R . .
C51 C 0.9386(10) 1.2457(7) -0.0240(7) 0.065(3) Uani 1 1 d . . .
H51A H 0.9664 1.2870 -0.0599 0.079 Uiso 1 1 calc R . .
H51B H 0.8707 1.1976 -0.0601 0.079 Uiso 1 1 calc R . .
C52 C 1.0275(11) 1.2018(9) 0.0179(9) 0.090(4) Uani 1 1 d . . .
H52A H 1.0463 1.1690 -0.0262 0.108 Uiso 1 1 calc R . .
H52B H 1.0960 1.2514 0.0505 0.108 Uiso 1 1 calc R . .
C53 C 1.0016(13) 1.1362(9) 0.0747(9) 0.094(4) Uani 1 1 d . . .
H53A H 1.0677 1.1130 0.0976 0.113 Uiso 1 1 calc R . .
H53B H 0.9901 1.1699 0.1222 0.113 Uiso 1 1 calc R . .
C54 C 0.9013(14) 1.0570(10) 0.0346(10) 0.117(6) Uani 1 1 d . . .
H54A H 0.9163 1.0177 -0.0068 0.176 Uiso 1 1 calc R . .
H54B H 0.8368 1.0791 0.0070 0.176 Uiso 1 1 calc R . .
H54C H 0.8844 1.0216 0.0772 0.176 Uiso 1 1 calc R . .
N1 N 1.1472(7) 1.3349(6) 0.4594(6) 0.063(2) Uani 1 1 d . B .
N2 N 1.0954(6) 1.2130(5) 0.5089(5) 0.047(2) Uani 1 1 d . . .
N3 N 0.9869(7) 1.1334(5) 0.5839(5) 0.0460(19) Uani 1 1 d . . .
N4 N 0.8644(8) 1.1323(5) 0.6477(5) 0.057(2) Uani 1 1 d . D .
N5 N 0.7325(6) 1.3203(4) 0.3330(4) 0.0384(18) Uani 1 1 d . . .
N6 N 0.7440(6) 1.3701(5) 0.2192(4) 0.0399(18) Uani 1 1 d . . .
N7 N 0.8145(7) 1.3528(5) 0.1078(5) 0.0456(19) Uani 1 1 d . . .
N8 N 0.9081(8) 1.2990(5) 0.0383(5) 0.060(2) Uani 1 1 d . . .
Pd1 Pd 0.86119(6) 1.10683(5) 0.39777(4) 0.04397(19) Uani 1 1 d . . .
Pd2 Pd 0.97505(6) 1.49597(5) 0.25295(5) 0.0454(2) Uani 1 1 d . . .
I1 I 0.83058(7) 1.12805(5) 0.23691(4) 0.0622(2) Uani 1 1 d . . .
I2 I 0.66226(6) 0.97916(4) 0.36162(4) 0.0608(2) Uani 1 1 d . . .
I3 I 1.03388(6) 1.61247(4) 0.39611(4) 0.0553(2) Uani 1 1 d . . .
I4 I 1.14558(7) 1.59245(5) 0.20575(6) 0.0769(3) Uani 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'
Pd Pd -0.9988 1.0072 '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'
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
C2 C1 N2 101.9(8) . . ?
C2 C1 Pd1 133.4(8) . . ?
N2 C1 Pd1 124.1(7) . . ?
N1 C2 C1 109.4(10) . . ?
N1 C2 H2A 125.3 . . ?
C1 C2 H2A 125.3 . . ?
N1 C3 N2 105.1(11) . . ?
N1 C3 C12 127.2(14) . . ?
N2 C3 C12 127.7(15) . . ?
N3 C4 N2 109.0(8) . . ?
N3 C4 H4A 109.9 . . ?
N2 C4 H4A 109.9 . . ?
N3 C4 H4B 109.9 . . ?
N2 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C6 C7 N3 103.6(8) . . ?
C6 C7 Pd1 131.0(8) . . ?
N3 C7 Pd1 123.8(7) . . ?
C5 C6 N4 109.1(9) . . ?
C5 C6 H6A 125.5 . . ?
N4 C6 H6A 125.5 . . ?
N4 C5 N3 108.1(9) . . ?
N4 C5 C18 127.1(9) . . ?
N3 C5 C18 124.8(10) . . ?
C9 C8 N1 114(2) . . ?
C9 C8 C9A 32.3(18) . . ?
N1 C8 C9A 117.0(19) . . ?
C9 C8 H8A 108.7 . . ?
N1 C8 H8A 108.7 . . ?
C9A C8 H8A 129.2 . . ?
C9 C8 H8B 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C9A C8 H8B 78.0 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8C 131.3 . . ?
N1 C8 H8C 107.0 . . ?
C9A C8 H8C 105.1 . . ?
H8A C8 H8C 80.2 . . ?
H8B C8 H8C 30.2 . . ?
C9 C8 H8D 83.5 . . ?
N1 C8 H8D 108.7 . . ?
C9A C8 H8D 111.2 . . ?
H8A C8 H8D 28.7 . . ?
H8B C8 H8D 130.7 . . ?
H8C C8 H8D 107.3 . . ?
C8 C9 C10 108(2) . . ?
C8 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
C8 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C10A C9A C8 103(2) . . ?
C10A C9A H9A1 111.2 . . ?
C8 C9A H9A1 111.2 . . ?
C10A C9A H9A2 111.2 . . ?
C8 C9A H9A2 111.2 . . ?
H9A1 C9A H9A2 109.2 . . ?
C11 C10 C9 100(2) . . ?
C11 C10 H10A 111.7 . . ?
C9 C10 H10A 111.7 . . ?
C11 C10 H10B 111.7 . . ?
C9 C10 H10B 111.7 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10A C9A 104(2) . . ?
C11 C10A H10C 110.9 . . ?
C9A C10A H10C 110.9 . . ?
C11 C10A H10D 110.9 . . ?
C9A C10A H10D 110.9 . . ?
H10C C10A H10D 109.0 . . ?
C10A C11 C10 48.7(17) . . ?
C10A C11 H11C 145.0 . . ?
C10 C11 H11C 109.5 . . ?
C10A C11 H11B 104.4 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10A C11 H11A 66.0 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10A C11 H11D 106.5 . . ?
C10 C11 H11D 77.9 . . ?
H11C C11 H11D 38.6 . . ?
H11B C11 H11D 143.4 . . ?
H11A C11 H11D 100.8 . . ?
C10A C11 H11E 108.8 . . ?
C10 C11 H11E 82.6 . . ?
H11C C11 H11E 91.6 . . ?
H11B C11 H11E 40.6 . . ?
H11A C11 H11E 149.3 . . ?
H11D C11 H11E 109.5 . . ?
C10A C11 H11F 113.0 . . ?
C10 C11 H11F 161.5 . . ?
H11C C11 H11F 84.7 . . ?
H11B C11 H11F 75.1 . . ?
H11A C11 H11F 53.2 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
C13 C12 C17 119.4(13) . . ?
C13 C12 C3 119.8(12) . . ?
C17 C12 C3 120.7(11) . . ?
C12 C13 C14 120.3(12) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C15 C14 C13 120.2(12) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.3(13) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C15 C16 C17 121.6(12) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C16 C17 C12 117.8(12) . . ?
C16 C17 H17A 121.1 . . ?
C12 C17 H17A 121.1 . . ?
C23 C18 C19 118.8(10) . . ?
C23 C18 C7 121.4(10) . . ?
C19 C18 C7 119.8(9) . . ?
C20 C19 C18 121.2(12) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C21 C20 C19 121.4(15) . . ?
C21 C20 H20A 119.3 . . ?
C19 C20 H20A 119.3 . . ?
C20 C21 C22 119.4(16) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C23 C22 C21 119.1(14) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C18 C23 C22 119.3(13) . . ?
C18 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
N4 C24 C25 118.7(14) . . ?
N4 C24 C25A 109.1(14) . . ?
C25 C24 C25A 31.6(14) . . ?
N4 C24 H24A 107.6 . . ?
C25 C24 H24A 107.6 . . ?
C25A C24 H24A 83.8 . . ?
N4 C24 H24B 107.6 . . ?
C25 C24 H24B 107.6 . . ?
C25A C24 H24B 136.1 . . ?
H24A C24 H24B 107.1 . . ?
N4 C24 H24C 110.0 . . ?
C25 C24 H24C 125.2 . . ?
C25A C24 H24C 110.3 . . ?
H24A C24 H24C 30.0 . . ?
H24B C24 H24C 78.1 . . ?
N4 C24 H24D 109.7 . . ?
C25 C24 H24D 78.1 . . ?
C25A C24 H24D 109.5 . . ?
H24A C24 H24D 132.8 . . ?
H24B C24 H24D 33.7 . . ?
H24C C24 H24D 108.3 . . ?
C26A C25A C24 102.3(14) . . ?
C26A C25A H25A 111.3 . . ?
C24 C25A H25A 111.3 . . ?
C26A C25A H25B 111.3 . . ?
C24 C25A H25B 111.3 . . ?
H25A C25A H25B 109.2 . . ?
C26A C25A H26D 62.6 . . ?
C24 C25A H26D 153.7 . . ?
H25A C25A H26D 94.7 . . ?
H25B C25A H26D 61.0 . . ?
C26 C25 C24 131.1(19) . . ?
C26 C25 H24D 145.0 . . ?
C24 C25 H24D 36.7 . . ?
C26 C25 H25C 104.5 . . ?
C24 C25 H25C 104.5 . . ?
H24D C25 H25C 68.0 . . ?
C26 C25 H25D 104.5 . . ?
C24 C25 H25D 104.5 . . ?
H24D C25 H25D 110.4 . . ?
H25C C25 H25D 105.6 . . ?
C27 C26A C25A 115.7(18) . . ?
C27 C26A H26A 108.4 . . ?
C25A C26A H26A 108.4 . . ?
C27 C26A H26B 108.4 . . ?
C25A C26A H26B 108.4 . . ?
H26A C26A H26B 107.4 . . ?
C27 C26A H26C 95.2 . . ?
C25A C26A H26C 106.3 . . ?
H26A C26A H26C 122.9 . . ?
H26B C26A H26C 16.9 . . ?
C27 C26 C25 123.0(19) . . ?
C27 C26 H26C 107.3 . . ?
C25 C26 H26C 105.5 . . ?
C27 C26 H26D 104.8 . . ?
C25 C26 H26D 108.7 . . ?
H26C C26 H26D 106.6 . . ?
C26 C27 C26A 26.1(2) . . ?
C26 C27 H27A 109.5 . . ?
C26A C27 H27A 134.3 . . ?
C26 C27 H27B 109.5 . . ?
C26A C27 H27B 101.4 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C26A C27 H27C 90.1 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27D 104.2 . . ?
C26A C27 H27D 110.2 . . ?
H27A C27 H27D 54.8 . . ?
H27B C27 H27D 146.2 . . ?
H27C C27 H27D 60.0 . . ?
C26 C27 H27E 90.5 . . ?
C26A C27 H27E 111.0 . . ?
H27A C27 H27E 55.2 . . ?
H27B C27 H27E 68.2 . . ?
H27C C27 H27E 158.9 . . ?
H27D C27 H27E 109.5 . . ?
C26 C27 H27F 131.3 . . ?
C26A C27 H27F 107.2 . . ?
H27A C27 H27F 118.5 . . ?
H27B C27 H27F 47.4 . . ?
H27C C27 H27F 62.6 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C29 C28 N6 101.5(8) . . ?
C29 C28 Pd2 135.0(7) . . ?
N6 C28 Pd2 123.1(6) . . ?
N5 C29 C28 111.4(8) . . ?
N5 C29 H29A 124.3 . . ?
C28 C29 H29A 124.3 . . ?
N5 C30 N6 106.3(7) . . ?
N5 C30 C39 128.2(8) . . ?
N6 C30 C39 125.3(9) . . ?
N6 C31 N7 108.1(7) . . ?
N6 C31 H31A 110.1 . . ?
N7 C31 H31A 110.1 . . ?
N6 C31 H31B 110.1 . . ?
N7 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C33 C32 N7 103.3(8) . . ?
C33 C32 Pd2 134.8(8) . . ?
N7 C32 Pd2 121.8(6) . . ?
C32 C33 N8 110.7(9) . . ?
C32 C33 H33A 124.6 . . ?
N8 C33 H33A 124.6 . . ?
N8 C34 N7 108.7(9) . . ?
N8 C34 C45 127.8(8) . . ?
N7 C34 C45 123.5(9) . . ?
N5 C35 C36 113.7(8) . . ?
N5 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
N5 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 C37 113.6(9) . . ?
C35 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C36 113.5(11) . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38C 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38C C38 H38B 109.5 . . ?
C37 C38 H38A 109.5 . . ?
H38C C38 H38A 109.5 . . ?
H38B C38 H38A 109.5 . . ?
C40 C39 C44 119.9(9) . . ?
C40 C39 C30 121.3(9) . . ?
C44 C39 C30 118.7(9) . . ?
C41 C40 C39 117.5(11) . . ?
C41 C40 H40A 121.2 . . ?
C39 C40 H40A 121.2 . . ?
C42 C41 C40 122.5(12) . . ?
C42 C41 H41A 118.8 . . ?
C40 C41 H41A 118.8 . . ?
C41 C42 C43 119.6(12) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 119.5(13) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 C39 120.9(11) . . ?
C43 C44 H44A 119.6 . . ?
C39 C44 H44A 119.6 . . ?
C46 C45 C50 119.6(9) . . ?
C46 C45 C34 120.5(9) . . ?
C50 C45 C34 119.9(9) . . ?
C47 C46 C45 119.4(9) . . ?
C47 C46 H46A 120.3 . . ?
C45 C46 H46A 120.3 . . ?
C46 C47 C48 121.0(10) . . ?
C46 C47 H47A 119.5 . . ?
C48 C47 H47A 119.5 . . ?
C49 C48 C47 118.9(10) . . ?
C49 C48 H48A 120.5 . . ?
C47 C48 H48A 120.5 . . ?
C48 C49 C50 121.8(10) . . ?
C48 C49 H49A 119.1 . . ?
C50 C49 H49A 119.1 . . ?
C49 C50 C45 119.0(10) . . ?
C49 C50 H50A 120.5 . . ?
C45 C50 H50A 120.5 . . ?
N8 C51 C52 111.1(9) . . ?
N8 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
N8 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C53 C52 C51 117.8(11) . . ?
C53 C52 H52A 107.8 . . ?
C51 C52 H52A 107.8 . . ?
C53 C52 H52B 107.8 . . ?
C51 C52 H52B 107.8 . . ?
H52A C52 H52B 107.2 . . ?
C54 C53 C52 114.4(14) . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C3 N1 C2 110.9(10) . . ?
C3 N1 C8 124.7(13) . . ?
C2 N1 C8 124.4(12) . . ?
C3 N2 C1 112.7(10) . . ?
C3 N2 C4 124.7(11) . . ?
C1 N2 C4 122.5(7) . . ?
C5 N3 C7 110.0(8) . . ?
C5 N3 C4 127.7(9) . . ?
C7 N3 C4 122.2(8) . . ?
C5 N4 C6 109.2(8) . . ?
C5 N4 C24 127.9(10) . . ?
C6 N4 C24 122.7(10) . . ?
C30 N5 C29 108.9(7) . . ?
C30 N5 C35 126.3(7) . . ?
C29 N5 C35 124.8(8) . . ?
C30 N6 C28 111.8(7) . . ?
C30 N6 C31 126.1(7) . . ?
C28 N6 C31 121.4(7) . . ?
C34 N7 C32 109.9(8) . . ?
C34 N7 C31 128.2(8) . . ?
C32 N7 C31 121.4(7) . . ?
C34 N8 C33 107.3(8) . . ?
C34 N8 C51 126.9(9) . . ?
C33 N8 C51 125.8(9) . . ?
C1 Pd1 C7 87.1(4) . . ?
C1 Pd1 I2 175.6(3) . . ?
C7 Pd1 I2 88.8(3) . . ?
C1 Pd1 I1 90.0(3) . . ?
C7 Pd1 I1 171.8(2) . . ?
I2 Pd1 I1 93.83(4) . . ?
C28 Pd2 C32 86.4(4) . . ?
C28 Pd2 I3 90.8(2) . . ?
C32 Pd2 I3 176.5(3) . . ?
C28 Pd2 I4 175.4(2) . . ?
C32 Pd2 I4 89.1(3) . . ?
I3 Pd2 I4 93.75(3) . . ?
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 C2 1.376(13) . ?
C1 N2 1.403(12) . ?
C1 Pd1 1.966(10) . ?
C2 N1 1.359(13) . ?
C2 H2A 0.9400 . ?
C3 N1 1.323(17) . ?
C3 N2 1.348(15) . ?
C3 C12 1.475(18) . ?
C4 N3 1.419(12) . ?
C4 N2 1.446(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C7 C6 1.366(12) . ?
C7 N3 1.407(12) . ?
C7 Pd1 1.990(9) . ?
C6 N4 1.376(12) . ?
C6 H6A 0.9400 . ?
C5 N4 1.309(12) . ?
C5 N3 1.343(11) . ?
C5 C18 1.458(14) . ?
C8 C9 1.445(18) . ?
C8 N1 1.477(17) . ?
C8 C9A 1.522(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9700 . ?
C8 H8D 0.9700 . ?
C9 C10 1.537(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9A C10A 1.474(19) . ?
C9A H9A1 0.9800 . ?
C9A H9A2 0.9800 . ?
C10 C11 1.511(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10A C11 1.460(18) . ?
C10A H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C11 H11C 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11D 0.9600 . ?
C11 H11E 0.9600 . ?
C11 H11F 0.9600 . ?
C12 C13 1.368(16) . ?
C12 C17 1.382(16) . ?
C13 C14 1.377(16) . ?
C13 H13A 0.9400 . ?
C14 C15 1.324(16) . ?
C14 H14A 0.9400 . ?
C15 C16 1.348(16) . ?
C15 H15A 0.9400 . ?
C16 C17 1.380(17) . ?
C16 H16A 0.9400 . ?
C17 H17A 0.9400 . ?
C18 C23 1.378(13) . ?
C18 C19 1.380(14) . ?
C19 C20 1.359(18) . ?
C19 H19A 0.9400 . ?
C20 C21 1.31(2) . ?
C20 H20A 0.9400 . ?
C21 C22 1.42(2) . ?
C21 H21A 0.9400 . ?
C22 C23 1.393(19) . ?
C22 H22A 0.9400 . ?
C23 H23A 0.9400 . ?
C24 N4 1.462(14) . ?
C24 C25 1.472(16) . ?
C24 C25A 1.554(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C25A C26A 1.531(18) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H26D 1.5587 . ?
C25 C26 1.466(16) . ?
C25 H24D 1.5875 . ?
C25 H25C 0.9800 . ?
C25 H25D 0.9800 . ?
C26A C27 1.474(12) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 1.1615 . ?
C26 C27 1.437(12) . ?
C26 H26C 0.9700 . ?
C26 H26D 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C28 C29 1.368(12) . ?
C28 N6 1.393(11) . ?
C28 Pd2 1.966(10) . ?
C29 N5 1.353(11) . ?
C29 H29A 0.9400 . ?
C30 N5 1.320(11) . ?
C30 N6 1.360(11) . ?
C30 C39 1.463(13) . ?
C31 N6 1.438(11) . ?
C31 N7 1.443(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 C33 1.337(13) . ?
C32 N7 1.398(12) . ?
C32 Pd2 1.995(9) . ?
C33 N8 1.386(12) . ?
C33 H33A 0.9400 . ?
C34 N8 1.300(12) . ?
C34 N7 1.346(11) . ?
C34 C45 1.504(14) . ?
C35 N5 1.468(11) . ?
C35 C36 1.478(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.505(15) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 C38 1.458(16) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38C 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38A 0.9700 . ?
C39 C40 1.395(13) . ?
C39 C44 1.397(14) . ?
C40 C41 1.383(15) . ?
C40 H40A 0.9400 . ?
C41 C42 1.361(18) . ?
C41 H41A 0.9400 . ?
C42 C43 1.389(18) . ?
C42 H42A 0.9400 . ?
C43 C44 1.358(15) . ?
C43 H43A 0.9400 . ?
C44 H44A 0.9400 . ?
C45 C46 1.368(13) . ?
C45 C50 1.380(13) . ?
C46 C47 1.368(14) . ?
C46 H46A 0.9400 . ?
C47 C48 1.376(14) . ?
C47 H47A 0.9400 . ?
C48 C49 1.332(14) . ?
C48 H48A 0.9400 . ?
C49 C50 1.380(14) . ?
C49 H49A 0.9400 . ?
C50 H50A 0.9400 . ?
C51 N8 1.469(11) . ?
C51 C52 1.482(16) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 C53 1.477(17) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C54 1.465(18) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
Pd1 I2 2.6619(11) . ?
Pd1 I1 2.6747(10) . ?
Pd2 I3 2.6569(10) . ?
Pd2 I4 2.6832(11) . ?
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 -1.9(9) . . . . ?
Pd1 C1 C2 N1 169.2(7) . . . . ?
N3 C7 C6 N4 -0.1(9) . . . . ?
Pd1 C5 C6 N4 -166.2(6) . . . . ?
N1 C8 C9 C10 -71(3) . . . . ?
C9A C8 C9 C10 32(3) . . . . ?
C9 C8 C9A C10A -39(3) . . . . ?
N1 C8 C9A C10A 53(4) . . . . ?
C8 C9 C10 C11 164(2) . . . . ?
C8 C9A C10A C11 -175(2) . . . . ?
C9A C10A C11 C10 29(3) . . . . ?
C9 C10 C11 C10A -32(2) . . . . ?
N1 C3 C12 C13 -105.8(17) . . . . ?
N2 C3 C12 C13 76(2) . . . . ?
N1 C3 C12 C17 77(2) . . . . ?
N2 C3 C12 C17 -101.3(17) . . . . ?
C17 C12 C13 C14 -5(2) . . . . ?
C3 C12 C13 C14 177.6(15) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C15 C16 C17 C12 2(2) . . . . ?
C13 C12 C17 C16 3(2) . . . . ?
C3 C12 C17 C16 -179.5(15) . . . . ?
N4 C5 C18 C23 -61.9(15) . . . . ?
N3 C5 C18 C23 116.7(12) . . . . ?
N4 C5 C18 C19 115.3(12) . . . . ?
N3 C5 C18 C19 -66.2(14) . . . . ?
C23 C18 C19 C20 -3.7(19) . . . . ?
C5 C18 C19 C20 179.1(13) . . . . ?
C18 C19 C20 C21 -4(3) . . . . ?
C19 C20 C21 C22 10(3) . . . . ?
C20 C21 C22 C23 -10(3) . . . . ?
C19 C18 C23 C22 3.6(18) . . . . ?
C5 C18 C23 C22 -179.2(12) . . . . ?
C21 C22 C23 C18 3(2) . . . . ?
N4 C24 C25A C26A 72.9(19) . . . . ?
C25 C24 C25A C26A -41(2) . . . . ?
N4 C24 C25 C26 -24(4) . . . . ?
C25A C24 C25 C26 55(3) . . . . ?
C24 C25A C26A C27 -101.4(19) . . . . ?
C24 C25 C26 C27 45(5) . . . . ?
C25 C26 C27 C26A 37(2) . . . . ?
C25A C26A C27 C26 -57.9(14) . . . . ?
N6 C28 C29 N5 2.2(9) . . . . ?
Pd2 C28 C29 N5 -170.4(6) . . . . ?
N7 C32 C33 N8 1.5(12) . . . . ?
Pd2 C32 C33 N8 177.7(8) . . . . ?
N5 C35 C36 C37 -174.7(9) . . . . ?
C35 C36 C37 C38 -65.2(15) . . . . ?
N5 C30 C39 C40 -61.2(13) . . . . ?
N6 C30 C39 C40 124.7(10) . . . . ?
N5 C30 C39 C44 120.9(11) . . . . ?
N6 C30 C39 C44 -53.2(12) . . . . ?
C44 C39 C40 C41 0.6(14) . . . . ?
C30 C39 C40 C41 -177.2(9) . . . . ?
C39 C40 C41 C42 -2.9(16) . . . . ?
C40 C41 C42 C43 4.7(19) . . . . ?
C41 C42 C43 C44 -4(2) . . . . ?
C42 C43 C44 C39 2.1(18) . . . . ?
C40 C39 C44 C43 -0.4(15) . . . . ?
C30 C39 C44 C43 177.6(10) . . . . ?
N8 C34 C45 C46 122.2(12) . . . . ?
N7 C34 C45 C46 -56.8(14) . . . . ?
N8 C34 C45 C50 -56.0(15) . . . . ?
N7 C34 C45 C50 125.0(11) . . . . ?
C50 C45 C46 C47 -3.4(15) . . . . ?
C34 C45 C46 C47 178.4(9) . . . . ?
C45 C46 C47 C48 6.1(16) . . . . ?
C46 C47 C48 C49 -5.0(18) . . . . ?
C47 C48 C49 C50 1.2(19) . . . . ?
C48 C49 C50 C45 1.4(18) . . . . ?
C46 C45 C50 C49 -0.3(16) . . . . ?
C34 C45 C50 C49 177.9(10) . . . . ?
N8 C51 C52 C53 59.5(14) . . . . ?
C51 C52 C53 C54 58.3(15) . . . . ?
N2 C3 N1 C2 -0.6(12) . . . . ?
C12 C3 N1 C2 -179.2(11) . . . . ?
N2 C3 N1 C8 179.9(11) . . . . ?
C12 C3 N1 C8 1(2) . . . . ?
C1 C2 N1 C3 1.6(12) . . . . ?
C1 C2 N1 C8 -178.9(11) . . . . ?
C9 C8 N1 C3 127(2) . . . . ?
C9A C8 N1 C3 91(2) . . . . ?
C9 C8 N1 C2 -53(2) . . . . ?
C9A C8 N1 C2 -89(2) . . . . ?
N1 C3 N2 C1 -0.7(12) . . . . ?
C12 C3 N2 C1 178.0(11) . . . . ?
N1 C3 N2 C4 -176.2(8) . . . . ?
C12 C3 N2 C4 2.5(18) . . . . ?
C2 C1 N2 C3 1.6(10) . . . . ?
Pd1 C1 N2 C3 -170.6(7) . . . . ?
C2 C1 N2 C4 177.2(8) . . . . ?
Pd1 C1 N2 C4 5.0(11) . . . . ?
N3 C4 N2 C3 123.0(10) . . . . ?
N3 C4 N2 C1 -52.1(10) . . . . ?
N4 C5 N3 C7 0.9(10) . . . . ?
C18 C5 N3 C7 -177.9(8) . . . . ?
N4 C5 N3 C4 176.4(8) . . . . ?
C18 C5 N3 C4 -2.3(14) . . . . ?
C6 C7 N3 C5 -0.4(9) . . . . ?
Pd1 C7 N3 C5 166.9(6) . . . . ?
C6 C7 N3 C4 -176.3(8) . . . . ?
Pd1 C7 N3 C4 -9.0(11) . . . . ?
N2 C4 N3 C5 -121.3(9) . . . . ?
N2 C4 N3 C7 53.8(10) . . . . ?
N3 C5 N4 C6 -0.9(10) . . . . ?
C18 C5 N4 C6 177.8(9) . . . . ?
N3 C5 N4 C24 174.4(9) . . . . ?
C18 C5 N4 C24 -6.9(15) . . . . ?
C7 C6 N4 C5 0.7(10) . . . . ?
C7 C6 N4 C24 -175.0(9) . . . . ?
C25 C24 N4 C5 -85(2) . . . . ?
C25A C24 N4 C5 -117.7(14) . . . . ?
C25 C24 N4 C6 90(2) . . . . ?
C25A C24 N4 C6 57.1(16) . . . . ?
N6 C30 N5 C29 -0.8(9) . . . . ?
C39 C30 N5 C29 -175.8(8) . . . . ?
N6 C30 N5 C35 179.1(7) . . . . ?
C39 C30 N5 C35 4.1(14) . . . . ?
C28 C29 N5 C30 -1.0(10) . . . . ?
C28 C29 N5 C35 179.1(8) . . . . ?
C36 C35 N5 C30 -91.7(10) . . . . ?
C36 C35 N5 C29 88.2(11) . . . . ?
N5 C30 N6 C28 2.2(9) . . . . ?
C39 C30 N6 C28 177.4(8) . . . . ?
N5 C30 N6 C31 172.6(7) . . . . ?
C39 C30 N6 C31 -12.1(13) . . . . ?
C29 C28 N6 C30 -2.7(9) . . . . ?
Pd2 C28 N6 C30 171.1(6) . . . . ?
C29 C28 N6 C31 -173.6(7) . . . . ?
Pd2 C28 N6 C31 0.1(11) . . . . ?
N7 C31 N6 C30 -116.7(9) . . . . ?
N7 C31 N6 C28 52.9(10) . . . . ?
N8 C34 N7 C32 0.9(11) . . . . ?
C45 C34 N7 C32 -180.0(9) . . . . ?
N8 C34 N7 C31 173.5(9) . . . . ?
C45 C34 N7 C31 -7.4(15) . . . . ?
C33 C32 N7 C34 -1.5(11) . . . . ?
Pd2 C32 N7 C34 -178.3(7) . . . . ?
C33 C32 N7 C31 -174.7(9) . . . . ?
Pd2 C32 N7 C31 8.5(12) . . . . ?
N6 C31 N7 C34 130.7(9) . . . . ?
N6 C31 N7 C32 -57.5(10) . . . . ?
N7 C34 N8 C33 0.0(12) . . . . ?
C45 C34 N8 C33 -179.0(10) . . . . ?
N7 C34 N8 C51 179.9(9) . . . . ?
C45 C34 N8 C51 0.8(18) . . . . ?
C32 C33 N8 C34 -1.0(13) . . . . ?
C32 C33 N8 C51 179.1(10) . . . . ?
C52 C51 N8 C34 -128.0(12) . . . . ?
C52 C51 N8 C33 51.8(15) . . . . ?
C2 C1 Pd1 C7 -139.5(9) . . . . ?
N2 C1 Pd1 C7 30.0(7) . . . . ?
C2 C1 Pd1 I2 -118(3) . . . . ?
N2 C1 Pd1 I2 52(4) . . . . ?
C2 C1 Pd1 I1 32.9(9) . . . . ?
N2 C1 Pd1 I1 -157.7(7) . . . . ?
C6 C7 Pd1 C1 135.1(8) . . . . ?
N3 C7 Pd1 C1 -28.4(7) . . . . ?
C6 C7 Pd1 I2 -43.2(8) . . . . ?
N3 C7 Pd1 I2 153.2(6) . . . . ?
C6 C7 Pd1 I1 66(2) . . . . ?
N3 C7 Pd1 I1 -98(2) . . . . ?
C29 C28 Pd2 C32 134.1(9) . . . . ?
N6 C28 Pd2 C32 -37.2(7) . . . . ?
C29 C28 Pd2 I3 -43.8(9) . . . . ?
N6 C28 Pd2 I3 144.9(7) . . . . ?
C29 C28 Pd2 I4 126(3) . . . . ?
N6 C28 Pd2 I4 -45(4) . . . . ?
C33 C32 Pd2 C28 -143.0(11) . . . . ?
N7 C32 Pd2 C28 32.7(8) . . . . ?
C33 C32 Pd2 I3 -107(5) . . . . ?
N7 C32 Pd2 I3 69(5) . . . . ?
C33 C32 Pd2 I4 36.4(11) . . . . ?
N7 C32 Pd2 I4 -147.9(7) . . . . ?
