#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:40:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178476 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/97/4029703.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_4029703
loop_
_publ_author_name
'Grirrane, Abdessamad'
'Garcia, Hermenegildo'
'Alvarez, Eleuterio'
_publ_section_title
;
 Isolation and X-ray characterization of palladium-N complexes in the
 guanylation of aromatic amines. Mechanistic implications.
;
_journal_name_full               'Beilstein journal of organic chemistry'
_journal_page_first              1455
_journal_page_last               1462
_journal_paper_doi               10.3762/bjoc.9.165
_journal_volume                  9
_journal_year                    2013
_chemical_formula_moiety         'C26 H38 Cl2 F2 I2 N6 Pd'
_chemical_formula_sum            'C26 H38 Cl2 F2 I2 N6 Pd'
_chemical_formula_weight         903.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.6710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   24.0900(11)
_cell_length_b                   11.4512(5)
_cell_length_c                   20.3122(8)
_cell_measurement_reflns_used    6121
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.21
_cell_volume                     5091.8(4)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0704
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53653
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  0.8154
_exptl_absorpt_correction_T_min  0.7819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.902
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         9183
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0452
_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)+(0.0190P)²+15.6467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                6888
_reflns_number_total             9183
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1860-5397-9-165-S2.cif
_cod_data_source_block           4c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/Beilstein/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4029703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I1 I 0.19652(2) 1.25245(5) 0.02790(2) 0.04838(15) Uani 1 1 d U
I2 I 0.17662(2) 0.82086(6) 0.70879(3) 0.06087(17) Uani 1 1 d U
Pd1 Pd 0.168658(19) 1.02074(4) 0.35222(2) 0.02840(12) Uani 1 1 d U
Cl1 Cl 0.23715(7) 1.17599(14) 0.39444(9) 0.0375(4) Uani 1 1 d U
Cl2 Cl 0.10421(8) 0.86450(15) 0.30054(9) 0.0447(4) Uani 1 1 d U
F1 F 0.1111(2) 1.3511(4) 0.2266(2) 0.0561(10) Uani 1 1 d U
F2 F 0.31848(17) 0.9266(4) 0.5715(2) 0.0589(11) Uani 1 1 d U
N1 N 0.1109(2) 1.1235(5) 0.2729(3) 0.0333(9) Uani 1 1 d U
N2 N 0.0578(2) 1.1844(5) 0.3375(3) 0.0379(10) Uani 1 1 d DU
H2N H 0.089(2) 1.163(6) 0.375(2) 0.057 Uiso 1 1 d D
N3 N 0.0094(2) 1.1831(5) 0.2122(3) 0.0365(10) Uani 1 1 d DU
H3N H -0.016(2) 1.225(5) 0.220(4) 0.055 Uiso 1 1 d D
N4 N 0.2248(2) 0.9140(5) 0.4315(3) 0.0364(10) Uani 1 1 d U
N5 N 0.2919(3) 0.9130(5) 0.3798(3) 0.0464(11) Uani 1 1 d DU
H5N H 0.287(4) 0.9866(11) 0.376(4) 0.070 Uiso 1 1 d D
N6 N 0.2932(2) 0.7562(5) 0.4520(3) 0.0440(11) Uani 1 1 d DU
H6N H 0.3287(15) 0.739(7) 0.456(4) 0.066 Uiso 1 1 d D
C1 C 0.0586(3) 1.1631(5) 0.2729(3) 0.0334(10) Uani 1 1 d U
C2 C 0.1262(3) 1.1503(6) 0.2147(3) 0.0348(10) Uani 1 1 d U
C3 C 0.1278(3) 1.2655(6) 0.1932(4) 0.0402(11) Uani 1 1 d U
C4 C 0.1469(3) 1.2967(6) 0.1401(4) 0.0422(12) Uani 1 1 d U
H4 H 0.1474 1.3760 0.1267 0.051 Uiso 1 1 calc R
C5 C 0.1651(3) 1.2086(6) 0.1072(4) 0.0418(12) Uani 1 1 d U
C6 C 0.1649(3) 1.0931(6) 0.1272(3) 0.0419(12) Uani 1 1 d U
H6 H 0.1779 1.0336 0.1042 0.050 Uiso 1 1 calc R
C7 C 0.1457(3) 1.0642(6) 0.1806(3) 0.0396(12) Uani 1 1 d U
H7 H 0.1459 0.9847 0.1942 0.048 Uiso 1 1 calc R
C8 C 0.0045(3) 1.1695(6) 0.3553(4) 0.0417(13) Uani 1 1 d U
H8 H -0.0335 1.1717 0.3092 0.050 Uiso 1 1 calc R
C9 C 0.0078(4) 1.0522(7) 0.3910(5) 0.0612(19) Uani 1 1 d U
H9A H 0.0069 0.9898 0.3576 0.092 Uiso 1 1 calc R
H9B H -0.0272 1.0437 0.4035 0.092 Uiso 1 1 calc R
H9C H 0.0458 1.0472 0.4352 0.092 Uiso 1 1 calc R
C10 C 0.0023(3) 1.2688(7) 0.4026(4) 0.0540(17) Uani 1 1 d U
H10A H 0.0409 1.2721 0.4461 0.081 Uiso 1 1 calc R
H10B H -0.0315 1.2565 0.4167 0.081 Uiso 1 1 calc R
H10C H -0.0039 1.3424 0.3758 0.081 Uiso 1 1 calc R
C11 C -0.0135(3) 1.1022(6) 0.1502(4) 0.0452(13) Uani 1 1 d U
H11 H 0.0183 1.0408 0.1588 0.054 Uiso 1 1 calc R
C12 C -0.0705(3) 1.0424(8) 0.1469(5) 0.067(2) Uani 1 1 d U
H12A H -0.0608 0.9978 0.1915 0.101 Uiso 1 1 calc R
H12B H -0.0862 0.9894 0.1052 0.101 Uiso 1 1 calc R
H12C H -0.1016 1.1012 0.1418 0.101 Uiso 1 1 calc R
C13 C -0.0237(4) 1.1642(8) 0.0803(4) 0.071(2) Uani 1 1 d U
H13A H -0.0545 1.2254 0.0708 0.106 Uiso 1 1 calc R
H13B H -0.0378 1.1079 0.0403 0.106 Uiso 1 1 calc R
H13C H 0.0148 1.1994 0.0846 0.106 Uiso 1 1 calc R
C14 C 0.2704(3) 0.8585(6) 0.4231(4) 0.0395(11) Uani 1 1 d U
C15 C 0.2146(3) 0.9004(6) 0.4949(3) 0.0364(11) Uani 1 1 d U
C16 C 0.2607(3) 0.9058(6) 0.5637(3) 0.0407(12) Uani 1 1 d U
C17 C 0.2516(3) 0.8865(6) 0.6253(4) 0.0434(12) Uani 1 1 d U
H17 H 0.2851 0.8871 0.6716 0.052 Uiso 1 1 calc R
C18 C 0.1929(3) 0.8664(6) 0.6185(3) 0.0412(12) Uani 1 1 d U
C19 C 0.1456(3) 0.8692(6) 0.5516(3) 0.0398(12) Uani 1 1 d U
H19 H 0.1049 0.8595 0.5468 0.048 Uiso 1 1 calc R
C20 C 0.1564(3) 0.8860(6) 0.4906(3) 0.0378(12) Uani 1 1 d U
H20 H 0.1227 0.8877 0.4444 0.045 Uiso 1 1 calc R
C21 C 0.3353(3) 0.8700(7) 0.3528(4) 0.0516(14) Uani 1 1 d U
H21 H 0.3312 0.7833 0.3473 0.062 Uiso 1 1 calc R
C22 C 0.3180(4) 0.9249(8) 0.2790(5) 0.081(2) Uani 1 1 d U
H22A H 0.2764 0.9013 0.2465 0.121 Uiso 1 1 calc R
H22B H 0.3465 0.8988 0.2590 0.121 Uiso 1 1 calc R
H22C H 0.3199 1.0102 0.2838 0.121 Uiso 1 1 calc R
C23 C 0.3997(4) 0.8997(8) 0.4045(6) 0.081(2) Uani 1 1 d U
H23A H 0.4041 0.9847 0.4098 0.122 Uiso 1 1 calc R
H23B H 0.4282 0.8694 0.3856 0.122 Uiso 1 1 calc R
H23C H 0.4087 0.8643 0.4518 0.122 Uiso 1 1 calc R
C24 C 0.2616(3) 0.6628(6) 0.4720(4) 0.0457(13) Uani 1 1 d U
H24 H 0.2221 0.6939 0.4697 0.055 Uiso 1 1 calc R
C25 C 0.2485(4) 0.5606(7) 0.4211(4) 0.0578(18) Uani 1 1 d U
H25A H 0.2229 0.5863 0.3716 0.087 Uiso 1 1 calc R
H25B H 0.2270 0.4999 0.4354 0.087 Uiso 1 1 calc R
H25C H 0.2870 0.5291 0.4231 0.087 Uiso 1 1 calc R
C26 C 0.3015(4) 0.6258(8) 0.5500(4) 0.073(2) Uani 1 1 d U
H26A H 0.3394 0.5908 0.5522 0.109 Uiso 1 1 calc R
H26B H 0.2795 0.5685 0.5659 0.109 Uiso 1 1 calc R
H26C H 0.3113 0.6943 0.5817 0.109 Uiso 1 1 calc R
I3 I 0.57633(2) 0.16869(4) 0.23043(3) 0.04926(14) Uani 1 1 d U
Pd2 Pd 0.5000 0.5000 0.5000 0.03928(19) Uani 1 2 d SU
Cl3 Cl 0.41006(8) 0.59587(15) 0.43170(9) 0.0465(4) Uani 1 1 d U
F3 F 0.4849(2) 0.1182(4) 0.4283(2) 0.0613(11) Uani 1 1 d U
N7 N 0.4638(3) 0.3519(5) 0.4415(3) 0.0447(10) Uani 1 1 d U
N8 N 0.3895(3) 0.2986(6) 0.4856(4) 0.0691(14) Uani 1 1 d DU
H8N H 0.3629 0.2365 0.4720 0.104 Uiso 1 1 d RD
N9 N 0.3677(3) 0.2712(6) 0.3691(4) 0.0555(12) Uani 1 1 d DU
H9N H 0.339(3) 0.230(6) 0.370(5) 0.083 Uiso 1 1 d D
C27 C 0.4095(4) 0.3083(6) 0.4333(4) 0.0522(12) Uani 1 1 d U
C28 C 0.4899(3) 0.3117(6) 0.3944(3) 0.0391(10) Uani 1 1 d U
C29 C 0.5006(3) 0.1949(6) 0.3887(4) 0.0424(11) Uani 1 1 d U
C30 C 0.5258(3) 0.1523(6) 0.3444(4) 0.0411(12) Uani 1 1 d U
H30 H 0.5314 0.0707 0.3412 0.049 Uiso 1 1 calc R
C31 C 0.5431(3) 0.2300(6) 0.3049(4) 0.0395(12) Uani 1 1 d U
C32 C 0.5360(3) 0.3490(6) 0.3106(4) 0.0418(12) Uani 1 1 d U
H32 H 0.5485 0.4028 0.2838 0.050 Uiso 1 1 calc R
C33 C 0.5103(3) 0.3878(6) 0.3560(4) 0.0431(12) Uani 1 1 d U
H33 H 0.5066 0.4695 0.3613 0.052 Uiso 1 1 calc R
C34 C 0.4256(5) 0.2809(8) 0.5578(5) 0.0720(17) Uani 1 1 d U
H34 H 0.4672 0.3137 0.5705 0.086 Uiso 1 1 calc R
C35 C 0.3944(4) 0.3459(8) 0.6019(5) 0.0669(19) Uani 1 1 d U
H35A H 0.3930 0.4299 0.5921 0.100 Uiso 1 1 calc R
H35B H 0.4181 0.3319 0.6538 0.100 Uiso 1 1 calc R
H35C H 0.3528 0.3163 0.5872 0.100 Uiso 1 1 calc R
C36 C 0.4302(5) 0.1505(8) 0.5761(6) 0.089(2) Uani 1 1 d U
H36A H 0.3892 0.1186 0.5628 0.134 Uiso 1 1 calc R
H36B H 0.4547 0.1399 0.6282 0.134 Uiso 1 1 calc R
H36C H 0.4498 0.1096 0.5490 0.134 Uiso 1 1 calc R
C37 C 0.3516(4) 0.3343(7) 0.3009(4) 0.0554(15) Uani 1 1 d U
H37 H 0.3842 0.3936 0.3090 0.066 Uiso 1 1 calc R
C38 C 0.2928(4) 0.3988(8) 0.2809(5) 0.072(2) Uani 1 1 d U
H38A H 0.2601 0.3432 0.2747 0.109 Uiso 1 1 calc R
H38B H 0.2828 0.4413 0.2355 0.109 Uiso 1 1 calc R
H38C H 0.2970 0.4543 0.3194 0.109 Uiso 1 1 calc R
C39 C 0.3498(5) 0.2544(9) 0.2407(5) 0.090(3) Uani 1 1 d U
H39A H 0.3888 0.2130 0.2561 0.135 Uiso 1 1 calc R
H39B H 0.3427 0.3008 0.1974 0.135 Uiso 1 1 calc R
H39C H 0.3166 0.1976 0.2296 0.135 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 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 Pd1 N4 178.3(2) . .
N1 Pd1 Cl2 88.85(16) . .
N4 Pd1 Cl2 89.60(16) . .
N1 Pd1 Cl1 89.75(15) . .
N4 Pd1 Cl1 91.86(16) . .
Cl2 Pd1 Cl1 173.87(6) . .
C1 N1 C2 120.1(5) . .
C1 N1 Pd1 122.3(4) . .
C2 N1 Pd1 117.6(4) . .
C1 N2 C8 125.8(5) . .
C1 N2 H2N 117(5) . .
C8 N2 H2N 106(5) . .
C1 N3 C11 123.8(5) . .
C1 N3 H3N 111(5) . .
C11 N3 H3N 119(5) . .
C14 N4 C15 121.7(5) . .
C14 N4 Pd1 119.7(4) . .
C15 N4 Pd1 118.6(4) . .
C14 N5 C21 128.6(6) . .
C14 N5 H5N 116(6) . .
C21 N5 H5N 113(6) . .
C14 N6 C24 127.0(5) . .
C14 N6 H6N 117(5) . .
C24 N6 H6N 115(5) . .
N3 C1 N1 122.3(5) . .
N3 C1 N2 120.3(5) . .
N1 C1 N2 117.3(5) . .
C7 C2 C3 117.1(5) . .
C7 C2 N1 121.4(6) . .
C3 C2 N1 121.2(6) . .
F1 C3 C4 118.2(6) . .
F1 C3 C2 118.5(5) . .
C4 C3 C2 123.3(6) . .
C5 C4 C3 117.8(6) . .
C5 C4 H4 121.1 . .
C3 C4 H4 121.1 . .
C4 C5 C6 121.1(6) . .
C4 C5 I1 119.0(5) . .
C6 C5 I1 119.9(5) . .
C5 C6 C7 120.1(6) . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C6 C7 C2 120.7(6) . .
C6 C7 H7 119.6 . .
C2 C7 H7 119.6 . .
N2 C8 C10 109.5(6) . .
N2 C8 C9 110.0(5) . .
C10 C8 C9 111.9(6) . .
N2 C8 H8 108.5 . .
C10 C8 H8 108.5 . .
C9 C8 H8 108.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 109.4(6) . .
N3 C11 C13 111.3(6) . .
C12 C11 C13 112.5(7) . .
N3 C11 H11 107.8 . .
C12 C11 H11 107.8 . .
C13 C11 H11 107.8 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N6 C14 N4 125.1(6) . .
N6 C14 N5 119.8(6) . .
N4 C14 N5 115.0(6) . .
C16 C15 C20 115.9(6) . .
C16 C15 N4 123.2(5) . .
C20 C15 N4 120.9(6) . .
F2 C16 C17 117.9(6) . .
F2 C16 C15 118.6(6) . .
C17 C16 C15 123.4(6) . .
C16 C17 C18 118.8(6) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C19 C18 C17 119.3(6) . .
C19 C18 I2 119.7(5) . .
C17 C18 I2 120.9(5) . .
C18 C19 C20 120.4(6) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C15 C20 C19 121.8(6) . .
C15 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
N5 C21 C23 110.8(7) . .
N5 C21 C22 106.8(6) . .
C23 C21 C22 112.0(7) . .
N5 C21 H21 109.1 . .
C23 C21 H21 109.1 . .
C22 C21 H21 109.1 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N6 C24 C25 111.1(6) . .
N6 C24 C26 108.4(6) . .
C25 C24 C26 110.9(6) . .
N6 C24 H24 108.8 . .
C25 C24 H24 108.8 . .
C26 C24 H24 108.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N7 Pd2 N7 180.000(1) 3_666 .
N7 Pd2 Cl3 88.81(16) 3_666 3_666
N7 Pd2 Cl3 91.19(16) . 3_666
N7 Pd2 Cl3 91.19(16) 3_666 .
N7 Pd2 Cl3 88.81(16) . .
Cl3 Pd2 Cl3 180.0 3_666 .
C27 N7 C28 118.4(6) . .
C27 N7 Pd2 122.5(5) . .
C28 N7 Pd2 117.3(4) . .
C27 N8 C34 125.6(8) . .
C27 N8 H8N 105.3 . .
C34 N8 H8N 104.9 . .
C27 N9 C37 124.0(7) . .
C27 N9 H9N 116(6) . .
C37 N9 H9N 114(6) . .
N8 C27 N9 111.9(7) . .
N8 C27 N7 125.8(8) . .
N9 C27 N7 122.3(7) . .
C29 C28 C33 116.1(6) . .
C29 C28 N7 121.5(6) . .
C33 C28 N7 122.3(6) . .
F3 C29 C30 118.2(6) . .
F3 C29 C28 118.3(6) . .
C30 C29 C28 123.5(6) . .
C29 C30 C31 118.6(6) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C30 C31 C32 120.7(6) . .
C30 C31 I3 120.1(5) . .
C32 C31 I3 119.1(5) . .
C33 C32 C31 118.5(6) . .
C33 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
C32 C33 C28 122.4(6) . .
C32 C33 H33 118.8 . .
C28 C33 H33 118.8 . .
N8 C34 C36 110.7(8) . .
N8 C34 C35 107.4(7) . .
C36 C34 C35 109.1(8) . .
N8 C34 H34 109.9 . .
C36 C34 H34 109.9 . .
C35 C34 H34 109.9 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N9 C37 C38 110.4(7) . .
N9 C37 C39 111.9(7) . .
C38 C37 C39 112.0(8) . .
N9 C37 H37 107.4 . .
C38 C37 H37 107.4 . .
C39 C37 H37 107.4 . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 C39 H39A 109.5 . .
C37 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C37 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C5 2.106(6) .
I2 C18 2.095(6) .
Pd1 N1 2.012(5) .
Pd1 N4 2.025(5) .
Pd1 Cl2 2.3136(17) .
Pd1 Cl1 2.3318(16) .
F1 C3 1.345(8) .
F2 C16 1.356(7) .
N1 C1 1.338(7) .
N1 C2 1.412(7) .
N2 C1 1.342(8) .
N2 C8 1.482(7) .
N2 H2N 0.849(5) .
N3 C1 1.326(8) .
N3 C11 1.473(8) .
N3 H3N 0.849(5) .
N4 C14 1.339(8) .
N4 C15 1.415(8) .
N5 C14 1.345(8) .
N5 C21 1.454(8) .
N5 H5N 0.851(5) .
N6 C14 1.322(8) .
N6 C24 1.466(9) .
N6 H6N 0.850(5) .
C2 C7 1.394(9) .
C2 C3 1.395(9) .
C3 C4 1.384(9) .
C4 C5 1.379(9) .
C4 H4 0.9500 .
C5 C6 1.383(10) .
C6 C7 1.386(8) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C10 1.503(9) .
C8 C9 1.513(10) .
C8 H8 1.0000 .
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 C12 1.511(10) .
C11 C13 1.513(10) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C15 C16 1.376(9) .
C15 C20 1.379(8) .
C16 C17 1.373(9) .
C17 C18 1.381(9) .
C17 H17 0.9500 .
C18 C19 1.363(9) .
C19 C20 1.380(9) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C23 1.505(11) .
C21 C22 1.516(11) .
C21 H21 1.0000 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C25 1.506(10) .
C24 C26 1.529(10) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
I3 C31 2.105(6) .
Pd2 N7 2.045(6) 3_666
Pd2 N7 2.045(6) .
Pd2 Cl3 2.3054(16) 3_666
Pd2 Cl3 2.3054(16) .
F3 C29 1.349(8) .
N7 C27 1.344(9) .
N7 C28 1.423(8) .
N8 C27 1.340(9) .
N8 C34 1.372(11) .
N8 H8N 0.9200 .
N9 C27 1.341(10) .
N9 C37 1.465(10) .
N9 H9N 0.850(5) .
C28 C29 1.376(9) .
C28 C33 1.389(9) .
C29 C30 1.369(9) .
C30 C31 1.375(9) .
C30 H30 0.9500 .
C31 C32 1.383(9) .
C32 C33 1.382(9) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C36 1.531(12) .
C34 C35 1.575(11) .
C34 H34 1.0000 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C38 1.495(10) .
C37 C39 1.512(11) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9N Cl1 0.850(5) 2.76(3) 3.564(6) 158(8) 1_545
N8 H8N Cl1 0.92 2.86 3.634(8) 143.2 1_545
N6 H6N Cl3 0.850(5) 2.75(4) 3.526(6) 153(7) .
N5 H5N Cl1 0.851(5) 2.58(4) 3.350(6) 151(7) .
N3 H3N Cl2 0.849(5) 2.55(2) 3.358(5) 161(6) 2
N2 H2N I1 0.849(5) 3.25(4) 3.983(5) 145(6) 4_586
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
Cl2 Pd1 N1 C1 77.7(5) .
Cl1 Pd1 N1 C1 -108.3(5) .
Cl2 Pd1 N1 C2 -100.3(4) .
Cl1 Pd1 N1 C2 73.7(4) .
Cl2 Pd1 N4 C14 90.6(5) .
Cl1 Pd1 N4 C14 -83.4(5) .
Cl2 Pd1 N4 C15 -89.5(5) .
Cl1 Pd1 N4 C15 96.5(5) .
C11 N3 C1 N1 45.2(9) .
C11 N3 C1 N2 -136.0(6) .
C2 N1 C1 N3 29.1(9) .
Pd1 N1 C1 N3 -148.9(5) .
C2 N1 C1 N2 -149.8(6) .
Pd1 N1 C1 N2 32.3(8) .
C8 N2 C1 N3 34.2(10) .
C8 N2 C1 N1 -146.9(6) .
C1 N1 C2 C7 -131.7(7) .
Pd1 N1 C2 C7 46.4(7) .
C1 N1 C2 C3 54.3(9) .
Pd1 N1 C2 C3 -127.6(5) .
C7 C2 C3 F1 -177.9(6) .
N1 C2 C3 F1 -3.7(9) .
C7 C2 C3 C4 0.8(10) .
N1 C2 C3 C4 175.1(6) .
F1 C3 C4 C5 178.7(6) .
C2 C3 C4 C5 -0.1(10) .
C3 C4 C5 C6 -0.6(10) .
C3 C4 C5 I1 -178.5(5) .
C4 C5 C6 C7 0.5(10) .
I1 C5 C6 C7 178.4(5) .
C5 C6 C7 C2 0.3(10) .
C3 C2 C7 C6 -0.9(9) .
N1 C2 C7 C6 -175.2(6) .
C1 N2 C8 C10 -139.9(7) .
C1 N2 C8 C9 96.7(8) .
C1 N3 C11 C12 106.4(7) .
C1 N3 C11 C13 -128.6(7) .
C24 N6 C14 N4 26.8(11) .
C24 N6 C14 N5 -151.1(7) .
C15 N4 C14 N6 29.6(10) .
Pd1 N4 C14 N6 -150.5(6) .
C15 N4 C14 N5 -152.3(6) .
Pd1 N4 C14 N5 27.5(8) .
C21 N5 C14 N6 6.3(12) .
C21 N5 C14 N4 -171.8(7) .
C14 N4 C15 C16 46.3(10) .
Pd1 N4 C15 C16 -133.6(6) .
C14 N4 C15 C20 -136.8(7) .
Pd1 N4 C15 C20 43.4(8) .
C20 C15 C16 F2 -176.2(6) .
N4 C15 C16 F2 0.9(10) .
C20 C15 C16 C17 6.5(10) .
N4 C15 C16 C17 -176.5(7) .
F2 C16 C17 C18 179.3(6) .
C15 C16 C17 C18 -3.3(11) .
C16 C17 C18 C19 -1.7(11) .
C16 C17 C18 I2 174.2(5) .
C17 C18 C19 C20 3.3(11) .
I2 C18 C19 C20 -172.6(5) .
C16 C15 C20 C19 -4.7(10) .
N4 C15 C20 C19 178.1(6) .
C18 C19 C20 C15 0.0(11) .
C14 N5 C21 C23 -89.5(9) .
C14 N5 C21 C22 148.3(8) .
C14 N6 C24 C25 108.6(8) .
C14 N6 C24 C26 -129.3(8) .
Cl3 Pd2 N7 C27 127.0(6) 3_666
Cl3 Pd2 N7 C27 -53.0(6) .
Cl3 Pd2 N7 C28 -68.4(4) 3_666
Cl3 Pd2 N7 C28 111.6(4) .
C34 N8 C27 N9 150.8(8) .
C34 N8 C27 N7 -30.8(13) .
C37 N9 C27 N8 134.6(7) .
C37 N9 C27 N7 -43.8(11) .
C28 N7 C27 N8 152.5(7) .
Pd2 N7 C27 N8 -43.1(10) .
C28 N7 C27 N9 -29.3(10) .
Pd2 N7 C27 N9 135.1(6) .
C27 N7 C28 C29 -56.5(9) .
Pd2 N7 C28 C29 138.3(6) .
C27 N7 C28 C33 128.7(7) .
Pd2 N7 C28 C33 -36.5(8) .
C33 C28 C29 F3 176.1(6) .
N7 C28 C29 F3 0.9(10) .
C33 C28 C29 C30 -4.4(10) .
N7 C28 C29 C30 -179.6(6) .
F3 C29 C30 C31 -178.8(6) .
C28 C29 C30 C31 1.7(10) .
C29 C30 C31 C32 1.1(10) .
C29 C30 C31 I3 -175.6(5) .
C30 C31 C32 C33 -1.0(10) .
I3 C31 C32 C33 175.8(5) .
C31 C32 C33 C28 -2.0(10) .
C29 C28 C33 C32 4.5(10) .
N7 C28 C33 C32 179.6(6) .
C27 N8 C34 C36 -93.9(11) .
C27 N8 C34 C35 147.1(8) .
C27 N9 C37 C38 -101.4(9) .
C27 N9 C37 C39 133.1(8) .
