#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/61/7106128.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_7106128
_publ_author_name                'Beatrice Braun Irmgard Kalf Ulli Englert'
_publ_section_title
;
 One of the most complex “small molecule structures” ever
 reported: 16 independent molecules in the asymmetric unit for an
 ortho-palladated primary amine
;
_journal_name_full               Chem.Commun.
_journal_page_first              3846
_journal_paper_doi               10.1039/c0cc05208f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '2(C14 H17 I N2 O Pd), C2 H3 N'
_chemical_formula_sum            'C15 H18.5 I N2.5 O Pd'
_chemical_formula_weight         483.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 125.2860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.4110(15)
_cell_length_b                   18.5331(12)
_cell_length_c                   18.4012(12)
_cell_measurement_reflns_used    3572
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.96
_cell_measurement_theta_min      2.20
_cell_volume                     6795.5(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .953
_diffrn_measured_fraction_theta_max .953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            94694
_diffrn_reflns_theta_full        30.96
_diffrn_reflns_theta_max         30.96
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  0.8448
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS (Spek, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3728
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.320
_refine_diff_density_min         -.485
_refine_diff_density_rms         .134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         10307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0611
_reflns_number_gt                8977
_reflns_number_total             10307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc05208f.txt
_cod_data_source_block           complex2xCH3CN
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        6795.4(8)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C15 H18.50 I N2.50 O Pd'
_cod_database_code               7106128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.110063(7) 0.162067(8) 0.439551(10) 0.01788(4) Uani 1 1 d . . .
Pd1 Pd 0.098515(8) 0.263058(9) 0.324376(11) 0.01383(4) Uani 1 1 d . . .
O1 O 0.05798(10) 0.51464(9) 0.13988(13) 0.0259(4) Uani 1 1 d . . .
N1 N 0.13039(10) 0.34123(10) 0.41830(13) 0.0167(4) Uani 1 1 d . . .
N2 N 0.07195(10) 0.18797(10) 0.22799(13) 0.0174(4) Uani 1 1 d . . .
H2A H 0.0919 0.1445 0.2541 0.021 Uiso 1 1 calc R . .
H2B H 0.0262 0.1815 0.1937 0.021 Uiso 1 1 calc R . .
C1 C 0.09153(12) 0.36796(12) 0.44123(16) 0.0198(4) Uani 1 1 d . . .
H1 H 0.0453 0.3556 0.4065 0.024 Uiso 1 1 calc R . .
C2 C 0.11647(13) 0.41318(13) 0.51405(17) 0.0234(5) Uani 1 1 d . . .
H2 H 0.0876 0.4318 0.5285 0.028 Uiso 1 1 calc R . .
C3 C 0.18364(13) 0.43076(13) 0.56517(17) 0.0239(5) Uani 1 1 d . . .
H3 H 0.2021 0.4609 0.6160 0.029 Uiso 1 1 calc R . .
C4 C 0.22346(14) 0.40367(15) 0.54107(18) 0.0286(6) Uani 1 1 d . . .
H4 H 0.2699 0.4150 0.5750 0.034 Uiso 1 1 calc R . .
C5 C 0.19535(12) 0.35984(14) 0.46711(17) 0.0246(5) Uani 1 1 d . . .
H5 H 0.2230 0.3422 0.4502 0.029 Uiso 1 1 calc R . .
C6 C 0.09337(12) 0.21225(13) 0.17056(16) 0.0196(4) Uani 1 1 d . . .
H6 H 0.0652 0.1884 0.1109 0.024 Uiso 1 1 calc R . .
C7 C 0.08206(12) 0.29261(12) 0.16081(16) 0.0181(4) Uani 1 1 d . . .
C8 C 0.08647(11) 0.32920(12) 0.23072(15) 0.0162(4) Uani 1 1 d . . .
C9 C 0.07822(11) 0.40421(12) 0.22559(15) 0.0175(4) Uani 1 1 d . . .
H9 H 0.0804 0.4298 0.2719 0.021 Uiso 1 1 calc R . .
C10 C 0.06684(12) 0.44120(12) 0.15188(16) 0.0198(5) Uani 1 1 d . . .
C11 C 0.04778(16) 0.55357(14) 0.1977(2) 0.0312(6) Uani 1 1 d . . .
H11A H 0.0097 0.5328 0.1950 0.047 Uiso 1 1 calc R . .
H11B H 0.0383 0.6042 0.1792 0.047 Uiso 1 1 calc R . .
H11C H 0.0882 0.5505 0.2588 0.047 Uiso 1 1 calc R . .
C12 C 0.06277(13) 0.40463(14) 0.08342(17) 0.0239(5) Uani 1 1 d . . .
H12 H 0.0550 0.4303 0.0336 0.029 Uiso 1 1 calc R . .
C13 C 0.07014(13) 0.33032(14) 0.08793(17) 0.0232(5) Uani 1 1 d . . .
H13 H 0.0670 0.3050 0.0407 0.028 Uiso 1 1 calc R . .
C14 C 0.16672(14) 0.19385(14) 0.21516(19) 0.0275(5) Uani 1 1 d . . .
H14A H 0.1939 0.2178 0.2732 0.041 Uiso 1 1 calc R . .
H14B H 0.1808 0.2103 0.1777 0.041 Uiso 1 1 calc R . .
H14C H 0.1728 0.1415 0.2234 0.041 Uiso 1 1 calc R . .
I2 I 0.368599(8) 0.490680(8) 0.232245(10) 0.01968(4) Uani 1 1 d . . .
Pd2 Pd 0.470568(8) 0.396748(9) 0.329715(11) 0.01421(4) Uani 1 1 d . . .
O2 O 0.60718(10) 0.14755(10) 0.42729(14) 0.0287(4) Uani 1 1 d . . .
N3 N 0.40669(9) 0.31390(10) 0.30004(13) 0.0159(4) Uani 1 1 d . . .
N4 N 0.54477(10) 0.47203(10) 0.37553(13) 0.0183(4) Uani 1 1 d . . .
H4A H 0.5566 0.4763 0.3364 0.022 Uiso 1 1 calc R . .
H4B H 0.5297 0.5162 0.3798 0.022 Uiso 1 1 calc R . .
C15 C 0.37658(12) 0.27763(14) 0.22311(16) 0.0217(5) Uani 1 1 d . . .
H15 H 0.3810 0.2948 0.1781 0.026 Uiso 1 1 calc R . .
C16 C 0.33941(13) 0.21629(14) 0.20727(18) 0.0264(5) Uani 1 1 d . . .
H16 H 0.3200 0.1906 0.1530 0.032 Uiso 1 1 calc R . .
C17 C 0.33061(13) 0.19244(14) 0.27050(19) 0.0268(5) Uani 1 1 d . . .
H17 H 0.3055 0.1499 0.2609 0.032 Uiso 1 1 calc R . .
C18 C 0.35893(15) 0.23142(14) 0.34820(19) 0.0282(6) Uani 1 1 d . . .
H18 H 0.3520 0.2175 0.3920 0.034 Uiso 1 1 calc R . .
C19 C 0.39763(13) 0.29102(13) 0.36130(17) 0.0225(5) Uani 1 1 d . . .
H19 H 0.4186 0.3167 0.4158 0.027 Uiso 1 1 calc R . .
C20 C 0.60451(12) 0.44931(13) 0.46517(15) 0.0189(4) Uani 1 1 d . . .
H20 H 0.6459 0.4733 0.4779 0.023 Uiso 1 1 calc R . .
C21 C 0.60960(12) 0.36938(13) 0.45905(15) 0.0182(4) Uani 1 1 d . . .
C22 C 0.54972(11) 0.33215(12) 0.39938(15) 0.0161(4) Uani 1 1 d . . .
C23 C 0.55119(12) 0.25769(12) 0.39105(16) 0.0194(4) Uani 1 1 d . . .
H23 H 0.5108 0.2322 0.3503 0.023 Uiso 1 1 calc R . .
C24 C 0.61190(13) 0.22045(13) 0.44247(17) 0.0205(5) Uani 1 1 d . . .
C25 C 0.66603(16) 0.10560(15) 0.4836(2) 0.0368(7) Uani 1 1 d . . .
H25A H 0.7006 0.1203 0.4753 0.055 Uiso 1 1 calc R . .
H25B H 0.6555 0.0544 0.4685 0.055 Uiso 1 1 calc R . .
H25C H 0.6825 0.1131 0.5458 0.055 Uiso 1 1 calc R . .
C26 C 0.67089(12) 0.25676(14) 0.50293(17) 0.0226(5) Uani 1 1 d . . .
H26 H 0.7120 0.2311 0.5387 0.027 Uiso 1 1 calc R . .
C27 C 0.66943(12) 0.33145(14) 0.51079(16) 0.0220(5) Uani 1 1 d . . .
H27 H 0.7098 0.3567 0.5520 0.026 Uiso 1 1 calc R . .
C28 C 0.59324(13) 0.47032(14) 0.53537(17) 0.0247(5) Uani 1 1 d . . .
H28A H 0.5520 0.4476 0.5215 0.037 Uiso 1 1 calc R . .
H28B H 0.5891 0.5229 0.5359 0.037 Uiso 1 1 calc R . .
H28C H 0.6313 0.4540 0.5940 0.037 Uiso 1 1 calc R . .
N5 N 0.22310(15) 0.52787(16) 0.3383(2) 0.0573(9) Uani 1 1 d . . .
C29 C 0.23422(15) 0.47406(17) 0.3206(2) 0.0389(7) Uani 1 1 d . . .
C30 C 0.24893(15) 0.40492(16) 0.2978(2) 0.0364(7) Uani 1 1 d . . .
H30A H 0.2738 0.4130 0.2717 0.055 Uiso 1 1 calc R . .
H30B H 0.2068 0.3798 0.2547 0.055 Uiso 1 1 calc R . .
H30C H 0.2760 0.3755 0.3517 0.055 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -.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
C8 Pd1 N1 95.14(8) . . ?
C8 Pd1 N2 81.61(9) . . ?
N1 Pd1 N2 175.23(8) . . ?
C8 Pd1 I1 174.20(7) . . ?
N1 Pd1 I1 90.66(5) . . ?
N2 Pd1 I1 92.62(5) . . ?
C10 O1 C11 117.5(2) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Pd1 122.64(16) . . ?
C5 N1 Pd1 118.47(17) . . ?
C6 N2 Pd1 110.10(14) . . ?
C6 N2 H2A 109.6 . . ?
Pd1 N2 H2A 109.6 . . ?
C6 N2 H2B 109.6 . . ?
Pd1 N2 H2B 109.6 . . ?
H2A N2 H2B 108.2 . . ?
N1 C1 C2 122.2(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 119.2(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.5(2) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.3(2) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
N2 C6 C7 105.48(18) . . ?
N2 C6 C14 109.6(2) . . ?
C7 C6 C14 111.4(2) . . ?
N2 C6 H6 110.1 . . ?
C7 C6 H6 110.1 . . ?
C14 C6 H6 110.1 . . ?
C13 C7 C8 120.4(2) . . ?
C13 C7 C6 122.4(2) . . ?
C8 C7 C6 117.2(2) . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 Pd1 127.77(17) . . ?
C7 C8 Pd1 112.99(16) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
O1 C10 C12 114.6(2) . . ?
O1 C10 C9 124.5(2) . . ?
C12 C10 C9 120.9(2) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C13 119.6(2) . . ?
C10 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C7 C13 C12 120.4(2) . . ?
C7 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C6 C14 H14A 109.5 . . ?
C6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 Pd2 N3 91.57(8) . . ?
C22 Pd2 N4 81.10(9) . . ?
N3 Pd2 N4 171.80(8) . . ?
C22 Pd2 I2 175.63(6) . . ?
N3 Pd2 I2 92.23(5) . . ?
N4 Pd2 I2 95.23(6) . . ?
C24 O2 C25 117.4(2) . . ?
C19 N3 C15 118.3(2) . . ?
C19 N3 Pd2 119.31(16) . . ?
C15 N3 Pd2 122.17(16) . . ?
C20 N4 Pd2 109.23(14) . . ?
C20 N4 H4A 109.8 . . ?
Pd2 N4 H4A 109.8 . . ?
C20 N4 H4B 109.8 . . ?
Pd2 N4 H4B 109.8 . . ?
H4A N4 H4B 108.3 . . ?
N3 C15 C16 122.0(2) . . ?
N3 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 118.7(2) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C19 118.9(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
N3 C19 C18 122.4(2) . . ?
N3 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C21 C20 N4 105.40(18) . . ?
C21 C20 C28 112.4(2) . . ?
N4 C20 C28 108.96(19) . . ?
C21 C20 H20 110.0 . . ?
N4 C20 H20 110.0 . . ?
C28 C20 H20 110.0 . . ?
C27 C21 C22 119.7(2) . . ?
C27 C21 C20 123.4(2) . . ?
C22 C21 C20 116.9(2) . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 Pd2 127.16(18) . . ?
C21 C22 Pd2 113.22(16) . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
O2 C24 C26 124.7(2) . . ?
O2 C24 C23 114.7(2) . . ?
C26 C24 C23 120.6(2) . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 C27 119.3(2) . . ?
C24 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C21 C27 C26 120.8(2) . . ?
C21 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C20 C28 H28A 109.5 . . ?
C20 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C20 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 179.6(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
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
I1 Pd1 2.7174(2) . ?
Pd1 C8 1.994(2) . ?
Pd1 N1 2.0342(19) . ?
Pd1 N2 2.0430(19) . ?
O1 C10 1.376(3) . ?
O1 C11 1.422(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.340(3) . ?
N2 C6 1.494(3) . ?
N2 H2A 0.9200 . ?
N2 H2B 0.9200 . ?
C1 C2 1.388(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.507(3) . ?
C6 C14 1.516(3) . ?
C6 H6 1.0000 . ?
C7 C13 1.386(3) . ?
C7 C8 1.402(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.397(3) . ?
C9 H9 0.9500 . ?
C10 C12 1.383(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.385(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
I2 Pd2 2.6992(2) . ?
Pd2 C22 1.987(2) . ?
Pd2 N3 2.0256(19) . ?
Pd2 N4 2.0431(19) . ?
O2 C24 1.371(3) . ?
O2 C25 1.422(3) . ?
N3 C19 1.337(3) . ?
N3 C15 1.339(3) . ?
N4 C20 1.499(3) . ?
N4 H4A 0.9200 . ?
N4 H4B 0.9200 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.496(3) . ?
C20 C28 1.519(3) . ?
C20 H20 1.0000 . ?
C21 C27 1.388(3) . ?
C21 C22 1.401(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.396(3) . ?
C23 H23 0.9500 . ?
C24 C26 1.383(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N5 C29 1.130(4) . ?
C29 C30 1.456(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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
C8 Pd1 N1 C1 105.18(19) . . . . ?
N2 Pd1 N1 C1 152.0(9) . . . . ?
I1 Pd1 N1 C1 -74.55(18) . . . . ?
C8 Pd1 N1 C5 -83.77(19) . . . . ?
N2 Pd1 N1 C5 -37.0(10) . . . . ?
I1 Pd1 N1 C5 96.51(18) . . . . ?
C8 Pd1 N2 C6 29.37(15) . . . . ?
N1 Pd1 N2 C6 -17.8(10) . . . . ?
I1 Pd1 N2 C6 -151.26(14) . . . . ?
C5 N1 C1 C2 -0.9(3) . . . . ?
Pd1 N1 C1 C2 170.21(18) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C1 N1 C5 C4 1.9(4) . . . . ?
Pd1 N1 C5 C4 -169.6(2) . . . . ?
C3 C4 C5 N1 -1.4(4) . . . . ?
Pd1 N2 C6 C7 -37.6(2) . . . . ?
Pd1 N2 C6 C14 82.5(2) . . . . ?
N2 C6 C7 C13 -153.7(2) . . . . ?
C14 C6 C7 C13 87.4(3) . . . . ?
N2 C6 C7 C8 28.6(3) . . . . ?
C14 C6 C7 C8 -90.3(3) . . . . ?
C13 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C8 C9 178.2(2) . . . . ?
C13 C7 C8 Pd1 176.65(19) . . . . ?
C6 C7 C8 Pd1 -5.6(3) . . . . ?
N1 Pd1 C8 C9 -20.9(2) . . . . ?
N2 Pd1 C8 C9 162.6(2) . . . . ?
I1 Pd1 C8 C9 156.3(5) . . . . ?
N1 Pd1 C8 C7 163.23(17) . . . . ?
N2 Pd1 C8 C7 -13.26(16) . . . . ?
I1 Pd1 C8 C7 -19.5(7) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
Pd1 C8 C9 C10 -176.60(17) . . . . ?
C11 O1 C10 C12 167.4(2) . . . . ?
C11 O1 C10 C9 -11.8(4) . . . . ?
C8 C9 C10 O1 179.9(2) . . . . ?
C8 C9 C10 C12 0.8(4) . . . . ?
O1 C10 C12 C13 -179.3(2) . . . . ?
C9 C10 C12 C13 -0.1(4) . . . . ?
C8 C7 C13 C12 0.3(4) . . . . ?
C6 C7 C13 C12 -177.3(2) . . . . ?
C10 C12 C13 C7 -0.5(4) . . . . ?
C22 Pd2 N3 C19 78.38(19) . . . . ?
N4 Pd2 N3 C19 51.8(6) . . . . ?
I2 Pd2 N3 C19 -103.77(18) . . . . ?
C22 Pd2 N3 C15 -96.82(19) . . . . ?
N4 Pd2 N3 C15 -123.4(5) . . . . ?
I2 Pd2 N3 C15 81.03(18) . . . . ?
C22 Pd2 N4 C20 -31.68(15) . . . . ?
N3 Pd2 N4 C20 -4.8(6) . . . . ?
I2 Pd2 N4 C20 150.72(14) . . . . ?
C19 N3 C15 C16 -2.9(4) . . . . ?
Pd2 N3 C15 C16 172.3(2) . . . . ?
N3 C15 C16 C17 2.4(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 -2.9(4) . . . . ?
C15 N3 C19 C18 0.5(4) . . . . ?
Pd2 N3 C19 C18 -174.9(2) . . . . ?
C17 C18 C19 N3 2.5(4) . . . . ?
Pd2 N4 C20 C21 39.5(2) . . . . ?
Pd2 N4 C20 C28 -81.4(2) . . . . ?
N4 C20 C21 C27 153.5(2) . . . . ?
C28 C20 C21 C27 -88.0(3) . . . . ?
N4 C20 C21 C22 -28.5(3) . . . . ?
C28 C20 C21 C22 90.0(3) . . . . ?
C27 C21 C22 C23 -1.6(3) . . . . ?
C20 C21 C22 C23 -179.7(2) . . . . ?
C27 C21 C22 Pd2 -178.45(18) . . . . ?
C20 C21 C22 Pd2 3.5(3) . . . . ?
N3 Pd2 C22 C23 23.0(2) . . . . ?
N4 Pd2 C22 C23 -160.7(2) . . . . ?
I2 Pd2 C22 C23 -127.5(8) . . . . ?
N3 Pd2 C22 C21 -160.45(17) . . . . ?
N4 Pd2 C22 C21 15.86(16) . . . . ?
I2 Pd2 C22 C21 49.0(10) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
Pd2 C22 C23 C24 176.91(17) . . . . ?
C25 O2 C24 C26 6.2(4) . . . . ?
C25 O2 C24 C23 -174.0(2) . . . . ?
C22 C23 C24 O2 -178.9(2) . . . . ?
C22 C23 C24 C26 0.9(3) . . . . ?
O2 C24 C26 C27 178.5(2) . . . . ?
C23 C24 C26 C27 -1.3(4) . . . . ?
C22 C21 C27 C26 1.2(4) . . . . ?
C20 C21 C27 C26 179.1(2) . . . . ?
C24 C26 C27 C21 0.3(4) . . . . ?
