#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:06:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179826 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/22/7012245.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_7012245
loop_
_publ_author_name
'Tulloch, Arran A. D.'
'Winston, Scott'
'Danopoulos, Andreas A.'
'Eastham, Graham'
'Hursthouse, Michael B.'
_publ_section_title
;
 Functionalised and chelate heterocyclic carbene complexes of
 palladium; synthesis and structural studiesElectronic supplementary
 information (ESI) available: crystallographic data and ORTEP plots for
 complexes 4, 7, 8 and 13. See
 http://www.rsc.org/suppdata/dt/b2/b209231j/
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              699
_journal_paper_doi               10.1039/b209231j
_journal_year                    2003
_chemical_formula_moiety         'C96 H122 Br5.54 Cl6.46 N18 Pd4'
_chemical_formula_sum            'C96 H122 Br5.54 Cl6.46 N18 Pd4'
_chemical_formula_weight         2625.42
_chemical_name_common            02sw091
_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                114.512(5)
_cell_angle_beta                 108.155(5)
_cell_angle_gamma                96.941(5)
_cell_formula_units_Z            1
_cell_length_a                   12.515(5)
_cell_length_b                   15.993(5)
_cell_length_c                   16.428(5)
_cell_measurement_reflns_used    77270
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2721.3(16)
_computing_cell_refinement       'Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'Denzo (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Kappa CCD area detector'
_diffrn_measurement_method       'Phi and omega scans to fill ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15113
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.894
_exptl_absorpt_correction_T_max  0.95879
_exptl_absorpt_correction_T_min  0.76654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sortav
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.227
_refine_diff_density_min         -2.763
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0665
_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)+(0.0938P)²+26.6168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1825
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                5311
_reflns_number_total             7785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209231j.txt
_cod_data_source_block           Compound9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012245
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
Pd1 Pd 0.99961(6) 0.56088(5) 0.68033(5) 0.0228(2) Uani 1 1 d . . .
Cl4 Cl 0.80335(15) 0.56800(12) 0.62780(12) 0.0361(4) Uani 0.63 1 d P . .
Br4 Br 0.80335(15) 0.56800(12) 0.62780(12) 0.0361(4) Uani 0.37 1 d P . .
Cl5 Cl 1.06968(17) 0.72099(13) 0.80171(13) 0.0394(5) Uani 0.73 1 d P . .
Br5 Br 1.06968(17) 0.72099(13) 0.80171(13) 0.0394(5) Uani 0.27 1 d P . .
Cl6 Cl 1.19583(13) 0.54754(10) 0.72058(11) 0.0393(4) Uani 0.44 1 d P . .
Br6 Br 1.19583(13) 0.54754(10) 0.72058(11) 0.0393(4) Uani 0.56 1 d P . .
N1 N 0.9356(6) 0.4179(5) 0.5799(5) 0.0228(17) Uani 1 1 d . . .
N2 N 0.8729(7) 0.3746(6) 0.7426(6) 0.031(2) Uani 1 1 d . . .
N3 N 0.7211(7) 0.3122(6) 0.7571(6) 0.030(2) Uani 1 1 d . . .
C1 C 0.8949(8) 0.3920(7) 0.4852(7) 0.027(2) Uani 1 1 d . . .
H1 H 0.8963 0.4403 0.4658 0.033 Uiso 1 1 calc R . .
C2 C 0.8509(9) 0.2975(8) 0.4152(8) 0.037(3) Uani 1 1 d . . .
H2 H 0.8247 0.2804 0.3480 0.044 Uiso 1 1 calc R . .
C3 C 0.8449(9) 0.2282(8) 0.4424(8) 0.041(3) Uani 1 1 d . . .
H3 H 0.8125 0.1623 0.3946 0.049 Uiso 1 1 calc R . .
C4 C 0.8862(9) 0.2546(7) 0.5395(8) 0.037(3) Uani 1 1 d . . .
H4 H 0.8836 0.2068 0.5596 0.044 Uiso 1 1 calc R . .
C5 C 0.9315(8) 0.3501(7) 0.6082(7) 0.031(2) Uani 1 1 d . . .
C6 C 0.9740(9) 0.3814(8) 0.7159(7) 0.034(3) Uani 1 1 d . . .
H6A H 1.0203 0.3399 0.7313 0.041 Uiso 1 1 calc R . .
H6B H 1.0255 0.4484 0.7540 0.041 Uiso 1 1 calc R . .
C7 C 0.8149(10) 0.4443(8) 0.7680(8) 0.043(3) Uani 1 1 d . . .
H7 H 0.8382 0.5080 0.7786 0.051 Uiso 1 1 calc R . .
C8 C 0.7190(11) 0.4036(8) 0.7748(8) 0.041(3) Uani 1 1 d . . .
H8 H 0.6609 0.4329 0.7892 0.050 Uiso 1 1 calc R . .
C9 C 0.8142(9) 0.2962(7) 0.7375(7) 0.031(2) Uani 1 1 d . . .
H9 H 0.8355 0.2382 0.7222 0.038 Uiso 1 1 calc R . .
C10 C 0.6227(9) 0.2354(8) 0.7348(8) 0.040(3) Uani 1 1 d . . .
C11 C 0.5362(10) 0.1902(8) 0.6396(8) 0.045(3) Uani 1 1 d . . .
C12 C 0.4435(11) 0.1189(10) 0.6179(10) 0.065(4) Uani 1 1 d . . .
H12 H 0.3823 0.0873 0.5544 0.079 Uiso 1 1 calc R . .
C13 C 0.4363(12) 0.0919(10) 0.6849(11) 0.068(4) Uani 1 1 d . . .
H13 H 0.3704 0.0423 0.6682 0.081 Uiso 1 1 calc R . .
C14 C 0.5263(12) 0.1374(9) 0.7785(10) 0.059(4) Uani 1 1 d . . .
H14 H 0.5222 0.1177 0.8249 0.071 Uiso 1 1 calc R . .
C15 C 0.6203(11) 0.2102(8) 0.8037(8) 0.044(3) Uani 1 1 d . . .
C16 C 0.7191(12) 0.2571(9) 0.9054(8) 0.054(3) Uani 1 1 d . . .
H16 H 0.7792 0.3086 0.9109 0.065 Uiso 1 1 calc R . .
C17 C 0.6721(15) 0.3029(10) 0.9840(10) 0.073(4) Uani 1 1 d . . .
H17A H 0.6403 0.3535 0.9764 0.110 Uiso 1 1 calc R . .
H17B H 0.7361 0.3307 1.0487 0.110 Uiso 1 1 calc R . .
H17C H 0.6099 0.2538 0.9773 0.110 Uiso 1 1 calc R . .
C18 C 0.7785(14) 0.1822(11) 0.9203(10) 0.077(4) Uani 1 1 d . . .
H18A H 0.7197 0.1293 0.9116 0.115 Uiso 1 1 calc R . .
H18B H 0.8403 0.2126 0.9864 0.115 Uiso 1 1 calc R . .
H18C H 0.8131 0.1572 0.8724 0.115 Uiso 1 1 calc R . .
C19 C 0.5407(11) 0.2190(9) 0.5620(9) 0.057(3) Uani 1 1 d . . .
H19 H 0.6152 0.2718 0.5923 0.068 Uiso 1 1 calc R . .
C20 C 0.4412(11) 0.2570(9) 0.5300(9) 0.058(4) Uani 1 1 d . . .
H20A H 0.3668 0.2118 0.5115 0.088 Uiso 1 1 calc R . .
H20B H 0.4407 0.2648 0.4738 0.088 Uiso 1 1 calc R . .
H20C H 0.4508 0.3192 0.5837 0.088 Uiso 1 1 calc R . .
C21 C 0.5450(11) 0.1340(10) 0.4724(8) 0.061(4) Uani 1 1 d . . .
H21A H 0.4760 0.0792 0.4440 0.091 Uiso 1 1 calc R . .
H21B H 0.6165 0.1157 0.4934 0.091 Uiso 1 1 calc R . .
H21C H 0.5454 0.1538 0.4234 0.091 Uiso 1 1 calc R . .
Pd2 Pd 0.97817(6) 0.04340(5) 0.66490(5) 0.0242(2) Uani 1 1 d . . .
Cl1 Cl 0.78786(16) 0.06006(13) 0.61826(14) 0.0433(5) Uani 0.66 1 d P . .
Br1 Br 0.78786(16) 0.06006(13) 0.61826(14) 0.0433(5) Uani 0.34 1 d P . .
Cl2 Cl 1.05813(18) 0.20500(13) 0.78171(14) 0.0386(5) Uani 0.77 1 d P . .
Br2 Br 1.05813(18) 0.20500(13) 0.78171(14) 0.0386(5) Uani 0.23 1 d P . .
CL3 Br 1.16942(15) 0.02435(12) 0.70791(12) 0.0785(5) Uani 0.50 1 d P . .
Br3 Br 1.16942(15) 0.02435(12) 0.70791(12) 0.0785(5) Uani 0.50 1 d P . .
N4 N 0.9077(7) -0.0990(5) 0.5631(5) 0.0273(19) Uani 1 1 d . . .
N5 N 0.8383(7) -0.1485(5) 0.7227(5) 0.0236(18) Uani 1 1 d . . .
N6 N 0.7230(7) -0.1887(5) 0.7825(5) 0.0260(18) Uani 1 1 d . . .
C22 C 0.8687(9) -0.1216(8) 0.4683(7) 0.036(3) Uani 1 1 d . . .
H22 H 0.8737 -0.0710 0.4523 0.043 Uiso 1 1 calc R . .
C23 C 0.8222(9) -0.2142(8) 0.3939(7) 0.039(3) Uani 1 1 d . . .
H23 H 0.7981 -0.2280 0.3277 0.047 Uiso 1 1 calc R . .
C24 C 0.8116(9) -0.2866(8) 0.4177(8) 0.042(3) Uani 1 1 d . . .
H24 H 0.7772 -0.3515 0.3676 0.050 Uiso 1 1 calc R . .
C25 C 0.8512(9) -0.2648(7) 0.5153(8) 0.034(3) Uani 1 1 d . . .
H25 H 0.8466 -0.3146 0.5325 0.041 Uiso 1 1 calc R . .
C26 C 0.8967(8) -0.1709(7) 0.5861(7) 0.026(2) Uani 1 1 d . . .
C27 C 0.9382(9) -0.1425(7) 0.6935(7) 0.031(2) Uani 1 1 d . . .
H27A H 0.9832 -0.1855 0.7068 0.037 Uiso 1 1 calc R . .
H27B H 0.9912 -0.0761 0.7329 0.037 Uiso 1 1 calc R . .
C28 C 0.7576(9) -0.0960(7) 0.7203(7) 0.029(2) Uani 1 1 d . . .
H28 H 0.7534 -0.0511 0.6964 0.035 Uiso 1 1 calc R . .
C29 C 0.6870(9) -0.1209(7) 0.7582(7) 0.028(2) Uani 1 1 d . . .
H29 H 0.6236 -0.0963 0.7668 0.034 Uiso 1 1 calc R . .
C30 C 0.8169(9) -0.2031(7) 0.7623(6) 0.028(2) Uani 1 1 d . . .
H30 H 0.8605 -0.2446 0.7740 0.034 Uiso 1 1 calc R . .
C31 C 0.6825(9) -0.2281(7) 0.8375(7) 0.029(2) Uani 1 1 d . . .
C32 C 0.5963(9) -0.3155(7) 0.7867(7) 0.030(2) Uani 1 1 d . . .
C33 C 0.5630(9) -0.3502(8) 0.8427(8) 0.042(3) Uani 1 1 d . . .
H33 H 0.5041 -0.4098 0.8114 0.050 Uiso 1 1 calc R . .
C34 C 0.6148(10) -0.2990(8) 0.9430(8) 0.044(3) Uani 1 1 d . . .
H34 H 0.5923 -0.3251 0.9796 0.053 Uiso 1 1 calc R . .
C35 C 0.6982(9) -0.2112(7) 0.9920(8) 0.037(3) Uani 1 1 d . . .
H35 H 0.7302 -0.1764 1.0613 0.044 Uiso 1 1 calc R . .
C36 C 0.7354(9) -0.1735(7) 0.9392(7) 0.029(2) Uani 1 1 d . . .
C37 C 0.8277(9) -0.0787(7) 0.9925(7) 0.035(3) Uani 1 1 d . . .
H37 H 0.8379 -0.0625 0.9422 0.042 Uiso 1 1 calc R . .
C38 C 0.7876(11) 0.0020(8) 1.0575(8) 0.055(3) Uani 1 1 d . . .
H38A H 0.7827 -0.0089 1.1109 0.082 Uiso 1 1 calc R . .
H38B H 0.7102 0.0016 1.0181 0.082 Uiso 1 1 calc R . .
H38C H 0.8444 0.0643 1.0846 0.082 Uiso 1 1 calc R . .
C39 C 0.9455(10) -0.0824(8) 1.0509(8) 0.048(3) Uani 1 1 d . . .
H39A H 1.0031 -0.0192 1.0840 0.072 Uiso 1 1 calc R . .
H39B H 0.9718 -0.1301 1.0070 0.072 Uiso 1 1 calc R . .
H39C H 0.9382 -0.1004 1.0996 0.072 Uiso 1 1 calc R . .
C40 C 0.5373(9) -0.3687(7) 0.6754(7) 0.034(2) Uani 1 1 d . . .
H40 H 0.5944 -0.3501 0.6504 0.041 Uiso 1 1 calc R . .
C41 C 0.4289(9) -0.3387(8) 0.6394(8) 0.042(3) Uani 1 1 d . . .
H41A H 0.3716 -0.3556 0.6634 0.064 Uiso 1 1 calc R . .
H41B H 0.3939 -0.3720 0.5678 0.064 Uiso 1 1 calc R . .
H41C H 0.4512 -0.2692 0.6637 0.064 Uiso 1 1 calc R . .
C42 C 0.5045(10) -0.4790(7) 0.6324(8) 0.047(3) Uani 1 1 d . . .
H42A H 0.4440 -0.4999 0.6517 0.071 Uiso 1 1 calc R . .
H42B H 0.5744 -0.4976 0.6572 0.071 Uiso 1 1 calc R . .
H42C H 0.4743 -0.5095 0.5610 0.071 Uiso 1 1 calc R . .
N7 N 0.4941(12) 0.4308(9) 0.8448(11) 0.085(4) Uani 1 1 d . . .
C43 C 0.4133(12) 0.4284(9) 0.8603(10) 0.056(3) Uani 1 1 d . . .
C44 C 0.3083(11) 0.4268(9) 0.8823(10) 0.065(4) Uani 1 1 d . . .
H44A H 0.3319 0.4615 0.9532 0.098 Uiso 1 1 calc R . .
H44B H 0.2639 0.3601 0.8566 0.098 Uiso 1 1 calc R . .
H44C H 0.2589 0.4576 0.8518 0.098 Uiso 1 1 calc R . .
N8 N 0.4745(13) -0.0605(10) 0.8356(11) 0.092(5) Uani 1 1 d . . .
C45 C 0.4391(11) -0.1067(9) 0.8608(9) 0.049(3) Uani 1 1 d . . .
C46 C 0.3962(11) -0.1671(9) 0.8941(10) 0.058(3) Uani 1 1 d . . .
H46A H 0.4348 -0.1362 0.9655 0.087 Uiso 1 1 calc R . .
H46B H 0.4131 -0.2286 0.8657 0.087 Uiso 1 1 calc R . .
H46C H 0.3111 -0.1783 0.8742 0.087 Uiso 1 1 calc R . .
N9 N 1.1034(12) 0.4751(11) 0.9532(10) 0.090(4) Uani 1 1 d . . .
C47 C 1.0873(14) 0.4183(11) 0.9813(11) 0.072(4) Uani 1 1 d . . .
C48 C 1.0706(17) 0.3540(10) 1.0159(12) 0.093(6) Uani 1 1 d . . .
H48A H 1.0117 0.3653 1.0437 0.140 Uiso 1 1 calc R . .
H48B H 1.1450 0.3631 1.0663 0.140 Uiso 1 1 calc R . .
H48C H 1.0435 0.2882 0.9619 0.140 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'
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'
Br Br -0.2901 2.4595 '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
N1 Pd1 Cl5 176.3(2) . . ?
N1 Pd1 Cl4 87.1(2) . . ?
Cl5 Pd1 Cl4 92.60(7) . . ?
N1 Pd1 Cl6 90.0(2) . . ?
Cl5 Pd1 Cl6 90.45(7) . . ?
Cl4 Pd1 Cl6 175.63(6) . . ?
C1 N1 C5 119.7(8) . . ?
C1 N1 Pd1 119.3(6) . . ?
C5 N1 Pd1 121.0(6) . . ?
C9 N2 C7 108.2(9) . . ?
C9 N2 C6 124.9(9) . . ?
C7 N2 C6 126.6(8) . . ?
C9 N3 C8 108.8(9) . . ?
C9 N3 C10 123.2(8) . . ?
C8 N3 C10 125.9(9) . . ?
N1 C1 C2 121.6(9) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.5(10) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.1(10) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 120.1(10) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.1(9) . . ?
N1 C5 C6 118.7(9) . . ?
C4 C5 C6 121.2(9) . . ?
N2 C6 C5 109.6(8) . . ?
N2 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N2 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 N2 106.6(9) . . ?
C8 C7 H7 126.7 . . ?
N2 C7 H7 126.7 . . ?
C7 C8 N3 107.4(10) . . ?
C7 C8 H8 126.3 . . ?
N3 C8 H8 126.3 . . ?
N3 C9 N2 109.0(9) . . ?
N3 C9 H9 125.5 . . ?
N2 C9 H9 125.5 . . ?
C15 C10 C11 123.8(11) . . ?
C15 C10 N3 120.3(10) . . ?
C11 C10 N3 115.9(9) . . ?
C12 C11 C10 116.6(12) . . ?
C12 C11 C19 120.2(11) . . ?
C10 C11 C19 123.2(10) . . ?
C13 C12 C11 121.8(13) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 119.6(12) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 120.5(12) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C10 C15 C14 117.6(12) . . ?
C10 C15 C16 122.8(11) . . ?
C14 C15 C16 119.6(11) . . ?
C15 C16 C17 110.6(11) . . ?
C15 C16 C18 110.2(10) . . ?
C17 C16 C18 110.7(10) . . ?
C15 C16 H16 108.4 . . ?
C17 C16 H16 108.4 . . ?
C18 C16 H16 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C11 112.5(11) . . ?
C20 C19 C21 110.5(10) . . ?
C11 C19 C21 111.3(10) . . ?
C20 C19 H19 107.4 . . ?
C11 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 Pd2 Cl2 179.5(2) . . ?
N4 Pd2 Cl1 88.1(2) . . ?
Cl2 Pd2 Cl1 91.90(7) . . ?
N4 Pd2 CL3 90.9(2) . . ?
Cl2 Pd2 CL3 89.10(7) . . ?
Cl1 Pd2 CL3 178.60(7) . . ?
C22 N4 C26 118.6(8) . . ?
C22 N4 Pd2 117.7(6) . . ?
C26 N4 Pd2 123.7(6) . . ?
C30 N5 C28 109.1(8) . . ?
C30 N5 C27 123.5(8) . . ?
C28 N5 C27 127.3(8) . . ?
C30 N6 C29 109.0(8) . . ?
C30 N6 C31 122.6(8) . . ?
C29 N6 C31 127.5(8) . . ?
N4 C22 C23 122.9(10) . . ?
N4 C22 H22 118.5 . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 118.0(10) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C23 C24 C25 119.9(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 119.1(10) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N4 C26 C25 121.3(9) . . ?
N4 C26 C27 117.2(8) . . ?
C25 C26 C27 121.5(9) . . ?
N5 C27 C26 111.4(8) . . ?
N5 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
N5 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 N5 106.8(8) . . ?
C29 C28 H28 126.6 . . ?
N5 C28 H28 126.6 . . ?
C28 C29 N6 107.6(9) . . ?
C28 C29 H29 126.2 . . ?
N6 C29 H29 126.2 . . ?
N5 C30 N6 107.5(8) . . ?
N5 C30 H30 126.2 . . ?
N6 C30 H30 126.2 . . ?
C32 C31 C36 124.6(9) . . ?
C32 C31 N6 118.9(8) . . ?
C36 C31 N6 116.5(8) . . ?
C31 C32 C33 116.4(9) . . ?
C31 C32 C40 121.8(8) . . ?
C33 C32 C40 121.7(9) . . ?
C34 C33 C32 120.5(10) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 122.2(10) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 119.5(10) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C31 C36 C35 116.8(9) . . ?
C31 C36 C37 123.6(8) . . ?
C35 C36 C37 119.6(9) . . ?
C36 C37 C39 112.4(9) . . ?
C36 C37 C38 111.0(9) . . ?
C39 C37 C38 111.3(9) . . ?
C36 C37 H37 107.3 . . ?
C39 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
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 . . ?
C41 C40 C32 110.8(9) . . ?
C41 C40 C42 110.0(9) . . ?
C32 C40 C42 112.8(8) . . ?
C41 C40 H40 107.7 . . ?
C32 C40 H40 107.7 . . ?
C42 C40 H40 107.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N7 C43 C44 179.0(18) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 C46 178.4(15) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N9 C47 C48 178.7(19) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 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
Pd1 N1 2.048(7) . ?
Pd1 Cl5 2.331(2) . ?
Pd1 Cl4 2.371(2) . ?
Pd1 Cl6 2.3968(19) . ?
N1 C1 1.331(11) . ?
N1 C5 1.348(12) . ?
N2 C9 1.330(12) . ?
N2 C7 1.394(13) . ?
N2 C6 1.469(12) . ?
N3 C9 1.328(13) . ?
N3 C8 1.373(13) . ?
N3 C10 1.463(13) . ?
C1 C2 1.369(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.359(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.509(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.354(15) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C15 1.356(15) . ?
C10 C11 1.400(15) . ?
C11 C12 1.363(16) . ?
C11 C19 1.539(16) . ?
C12 C13 1.362(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.527(17) . ?
C16 C17 1.531(17) . ?
C16 C18 1.547(18) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.495(17) . ?
C19 C21 1.557(17) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Pd2 N4 2.048(8) . ?
Pd2 Cl2 2.329(2) . ?
Pd2 Cl1 2.349(2) . ?
Pd2 CL3 2.371(2) . ?
N4 C22 1.346(12) . ?
N4 C26 1.355(12) . ?
N5 C30 1.333(11) . ?
N5 C28 1.392(12) . ?
N5 C27 1.478(12) . ?
N6 C30 1.339(12) . ?
N6 C29 1.380(12) . ?
N6 C31 1.467(12) . ?
C22 C23 1.369(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.365(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.516(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.337(13) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.385(13) . ?
C31 C36 1.397(13) . ?
C32 C33 1.391(14) . ?
C32 C40 1.527(14) . ?
C33 C34 1.375(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(13) . ?
C35 H35 0.9500 . ?
C36 C37 1.499(13) . ?
C37 C39 1.512(15) . ?
C37 C38 1.552(15) . ?
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 . ?
C40 C41 1.521(15) . ?
C40 C42 1.546(14) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N7 C43 1.117(16) . ?
C43 C44 1.467(18) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N8 C45 1.096(15) . ?
C45 C46 1.420(17) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N9 C47 1.200(19) . ?
C47 C48 1.39(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
