#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:31:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179849 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/45/7014552.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_7014552
loop_
_publ_author_name
'Deibel, Naina'
'Schweinfurth, David'
'Huebner, Ralph'
'Braunstein, Pierre'
'Sarkar, Biprajit'
_publ_section_title
;
 'Double redox-activity' in azobenzene-quinonoid palladium(II)
 complexes: a combined structural, electrochemical and spectroscopic
 study.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              431
_journal_page_last               436
_journal_paper_doi               10.1039/c0dt00944j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H26 N4 O2 Pd'
_chemical_formula_sum            'C24 H26 N4 O2 Pd'
_chemical_formula_weight         508.89
_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                 120.109(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.6552(13)
_cell_length_b                   25.0045(11)
_cell_length_c                   17.5305(11)
_cell_measurement_reflns_used    10388
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5726
_cell_measurement_theta_min      2.9441
_cell_volume                     8970.0(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35155
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.8275
_exptl_absorpt_correction_T_min  0.7714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0402
_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)+(0.0491P)²+3.4829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                6396
_reflns_number_total             7895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00944J.TXT
_cod_data_source_block           gklger17
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        8970.0(8)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014552
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
Pd1 Pd 0.869783(14) 0.773163(11) 0.542499(19) 0.02831(9) Uani 1 1 d . . .
Pd2 Pd 0.784188(13) 0.355520(11) 0.488565(19) 0.02480(9) Uani 1 1 d . . .
O1 O 0.92300(14) 0.73216(10) 0.49791(18) 0.0357(7) Uani 1 1 d . . .
O2 O 0.97573(14) 0.55710(10) 0.46507(18) 0.0370(7) Uani 1 1 d . . .
O3 O 0.71507(12) 0.41589(10) 0.43438(16) 0.0301(6) Uani 1 1 d . . .
O4 O 0.54666(12) 0.49584(9) 0.45936(15) 0.0257(5) Uani 1 1 d . . .
N1 N 0.88934(16) 0.70221(13) 0.6131(2) 0.0318(7) Uani 1 1 d . A .
N2 N 0.94386(16) 0.52050(13) 0.5778(2) 0.0338(8) Uani 1 1 d . . .
H2A H 0.9628 0.5027 0.5534 0.041 Uiso 1 1 calc R . .
N3 N 0.86350(15) 0.84134(12) 0.4771(2) 0.0287(7) Uani 1 1 d . . .
N4 N 0.84231(15) 0.88345(12) 0.4948(2) 0.0321(7) Uani 1 1 d . . .
N6 N 0.75313(14) 0.35977(11) 0.5800(2) 0.0256(7) Uani 1 1 d . . .
N7 N 0.57688(15) 0.44143(12) 0.60356(19) 0.0267(7) Uani 1 1 d . . .
H7A H 0.5455 0.4653 0.5780 0.032 Uiso 1 1 calc R . .
N8 N 0.82430(15) 0.36672(12) 0.41157(19) 0.0254(7) Uani 1 1 d . . .
N9 N 0.87312(14) 0.33895(12) 0.42462(19) 0.0250(7) Uani 1 1 d . . .
C48 C 0.74597(18) 0.42329(16) 0.2919(2) 0.0304(9) Uani 1 1 d . . .
H48A H 0.7113 0.4025 0.2888 0.036 Uiso 1 1 calc R . .
C1 C 0.92725(17) 0.68172(14) 0.5141(2) 0.0256(8) Uani 1 1 d . . .
C2 C 0.94926(18) 0.64597(14) 0.4762(2) 0.0269(8) Uani 1 1 d . . .
H2 H 0.9602 0.6584 0.4341 0.032 Uiso 1 1 calc R . .
C3 C 0.95632(17) 0.59133(15) 0.4976(2) 0.0276(8) Uani 1 1 d . . .
C4 C 0.93795(18) 0.57318(15) 0.5649(2) 0.0286(8) Uani 1 1 d . . .
C5 C 0.91732(19) 0.60898(15) 0.6052(2) 0.0309(9) Uani 1 1 d . . .
H5 H 0.9083 0.5969 0.6494 0.037 Uiso 1 1 calc R . .
C6 C 0.90942(18) 0.66352(15) 0.5814(2) 0.0281(8) Uani 1 1 d . . .
C7 C 0.9217(2) 0.48949(16) 0.6287(3) 0.0374(10) Uani 1 1 d . . .
H7 H 0.9403 0.5055 0.6889 0.045 Uiso 1 1 calc R . .
C8 C 0.9469(2) 0.43252(17) 0.6369(3) 0.0458(11) Uani 1 1 d . . .
H8A H 0.9274 0.4162 0.5783 0.069 Uiso 1 1 calc R . .
H8B H 0.9350 0.4116 0.6740 0.069 Uiso 1 1 calc R . .
H8C H 0.9946 0.4331 0.6638 0.069 Uiso 1 1 calc R . .
C9 C 0.8474(2) 0.49032(17) 0.5833(3) 0.0444(11) Uani 1 1 d . . .
H9A H 0.8324 0.5270 0.5819 0.067 Uiso 1 1 calc R . .
H9B H 0.8330 0.4675 0.6158 0.067 Uiso 1 1 calc R . .
H9C H 0.8289 0.4770 0.5228 0.067 Uiso 1 1 calc R . .
C10 C 0.8818(2) 0.6908(2) 0.6906(3) 0.0489(12) Uani 1 1 d . . .
H10A H 0.9124 0.6602 0.7193 0.059 Uiso 0.617(10) 1 calc PR A 1
H10B H 0.8715 0.7282 0.7002 0.059 Uiso 0.383(10) 1 d PR A 2
C11 C 0.8162(2) 0.66656(18) 0.6647(3) 0.0406(10) Uani 1 1 d . A .
H11A H 0.8094 0.6670 0.7155 0.061 Uiso 1 1 calc R . .
H11B H 0.8148 0.6296 0.6453 0.061 Uiso 1 1 calc R . .
H11C H 0.7816 0.6873 0.6164 0.061 Uiso 1 1 calc R . .
C12A C 0.9096(3) 0.7323(3) 0.7585(4) 0.037(2) Uani 0.617(10) 1 d P A 1
H12A H 0.9056 0.7214 0.8093 0.055 Uiso 0.617(10) 1 calc PR A 1
H12B H 0.8860 0.7660 0.7346 0.055 Uiso 0.617(10) 1 calc PR A 1
H12C H 0.9558 0.7374 0.7771 0.055 Uiso 0.617(10) 1 calc PR A 1
C12B C 0.9359(5) 0.6846(5) 0.7684(6) 0.039(3) Uani 0.383(10) 1 d P A 2
H12D H 0.9670 0.7131 0.7769 0.059 Uiso 0.383(10) 1 calc PR A 2
H12E H 0.9556 0.6498 0.7702 0.059 Uiso 0.383(10) 1 calc PR A 2
H12F H 0.9250 0.6864 0.8154 0.059 Uiso 0.383(10) 1 calc PR A 2
C13 C 0.81611(18) 0.81901(15) 0.5750(2) 0.0299(8) Uani 1 1 d . . .
C14 C 0.7771(2) 0.80842(18) 0.6122(3) 0.0379(10) Uani 1 1 d . . .
H14 H 0.7746 0.7731 0.6302 0.046 Uiso 1 1 calc R . .
C15 C 0.7414(2) 0.84987(18) 0.6230(3) 0.0406(10) Uani 1 1 d . . .
H15 H 0.7140 0.8415 0.6464 0.049 Uiso 1 1 calc R . .
C16 C 0.7449(2) 0.90180(19) 0.6008(3) 0.0424(11) Uani 1 1 d . . .
H16 H 0.7220 0.9292 0.6117 0.051 Uiso 1 1 calc R . .
C17 C 0.78200(19) 0.91375(17) 0.5624(3) 0.0374(9) Uani 1 1 d . . .
H17 H 0.7850 0.9495 0.5463 0.045 Uiso 1 1 calc R . .
C18 C 0.81503(18) 0.87226(16) 0.5477(2) 0.0315(9) Uani 1 1 d . . .
C19 C 0.88688(18) 0.84878(14) 0.4164(2) 0.0273(8) Uani 1 1 d . . .
C20 C 0.91815(18) 0.89558(15) 0.4158(2) 0.0304(8) Uani 1 1 d . . .
H20 H 0.9263 0.9229 0.4578 0.036 Uiso 1 1 calc R . .
C21 C 0.93728(19) 0.90206(16) 0.3539(2) 0.0346(9) Uani 1 1 d . . .
H21 H 0.9594 0.9337 0.3537 0.042 Uiso 1 1 calc R . .
C22 C 0.9244(2) 0.86248(16) 0.2920(2) 0.0340(9) Uani 1 1 d . . .
H22 H 0.9366 0.8675 0.2485 0.041 Uiso 1 1 calc R . .
C23 C 0.8939(2) 0.81596(16) 0.2933(2) 0.0347(9) Uani 1 1 d . . .
H23 H 0.8854 0.7888 0.2509 0.042 Uiso 1 1 calc R . .
C24 C 0.87552(19) 0.80864(15) 0.3561(2) 0.0316(9) Uani 1 1 d . . .
H24 H 0.8552 0.7762 0.3577 0.038 Uiso 1 1 calc R . .
C25 C 0.68039(17) 0.42151(13) 0.4710(2) 0.0221(7) Uani 1 1 d . . .
C26 C 0.62764(18) 0.45526(14) 0.4393(2) 0.0249(8) Uani 1 1 d . . .
H26 H 0.6142 0.4733 0.3852 0.030 Uiso 1 1 calc R . .
C27 C 0.59252(16) 0.46428(13) 0.4836(2) 0.0198(7) Uani 1 1 d . . .
C28 C 0.61369(17) 0.43207(13) 0.5673(2) 0.0215(7) Uani 1 1 d . . .
C29 C 0.66563(17) 0.39758(14) 0.5994(2) 0.0226(7) Uani 1 1 d . . .
H29 H 0.6779 0.3782 0.6521 0.027 Uiso 1 1 calc R . .
C30 C 0.70128(16) 0.39054(13) 0.5547(2) 0.0200(7) Uani 1 1 d . . .
C31 C 0.5847(2) 0.41469(16) 0.6833(2) 0.0340(9) Uani 1 1 d . . .
H31 H 0.6303 0.4005 0.7182 0.041 Uiso 1 1 calc R . .
C32 C 0.5741(2) 0.45633(17) 0.7386(3) 0.0408(10) Uani 1 1 d . . .
H32C H 0.6081 0.4838 0.7581 0.061 Uiso 1 1 calc R . .
H32A H 0.5764 0.4390 0.7902 0.061 Uiso 1 1 calc R . .
H32B H 0.5311 0.4729 0.7030 0.061 Uiso 1 1 calc R . .
C33 C 0.5377(3) 0.3693(2) 0.6589(3) 0.077(2) Uani 1 1 d . . .
H33A H 0.4929 0.3827 0.6237 0.115 Uiso 1 1 calc R . .
H33B H 0.5432 0.3523 0.7125 0.115 Uiso 1 1 calc R . .
H33C H 0.5462 0.3430 0.6243 0.115 Uiso 1 1 calc R . .
C34 C 0.78320(19) 0.33614(17) 0.6703(3) 0.0369(9) Uani 1 1 d . . .
H34 H 0.7705 0.3617 0.7030 0.044 Uiso 1 1 calc R . .
C35 C 0.7493(2) 0.28447(15) 0.6700(2) 0.0310(9) Uani 1 1 d . . .
H35A H 0.7532 0.2585 0.6310 0.047 Uiso 1 1 calc R . .
H35B H 0.7030 0.2916 0.6488 0.047 Uiso 1 1 calc R . .
H35C H 0.7699 0.2700 0.7300 0.047 Uiso 1 1 calc R . .
C36 C 0.8546(2) 0.3367(2) 0.7208(3) 0.0573(13) Uani 1 1 d . . .
H36A H 0.8718 0.3183 0.6873 0.086 Uiso 1 1 calc R . .
H36B H 0.8698 0.3184 0.7772 0.086 Uiso 1 1 calc R . .
H36C H 0.8702 0.3738 0.7318 0.086 Uiso 1 1 calc R . .
C37 C 0.84463(17) 0.29385(14) 0.5226(2) 0.0239(8) Uani 1 1 d . . .
C38 C 0.85049(19) 0.24717(15) 0.5679(2) 0.0294(8) Uani 1 1 d . . .
H38 H 0.8237 0.2421 0.5935 0.035 Uiso 1 1 calc R . .
C39 C 0.8950(2) 0.20694(15) 0.5773(2) 0.0316(9) Uani 1 1 d . . .
H39 H 0.8975 0.1752 0.6085 0.038 Uiso 1 1 calc R . .
C40 C 0.93520(19) 0.21287(15) 0.5418(2) 0.0315(9) Uani 1 1 d . . .
H40 H 0.9664 0.1861 0.5507 0.038 Uiso 1 1 calc R . .
C41 C 0.92973(18) 0.25781(15) 0.4935(2) 0.0280(8) Uani 1 1 d . . .
H41 H 0.9566 0.2623 0.4680 0.034 Uiso 1 1 calc R . .
C42 C 0.88415(17) 0.29682(14) 0.4825(2) 0.0250(8) Uani 1 1 d . . .
C43 C 0.81083(18) 0.41180(14) 0.3541(2) 0.0262(8) Uani 1 1 d . . .
C44 C 0.86124(19) 0.44270(16) 0.3606(3) 0.0344(9) Uani 1 1 d . . .
H44 H 0.9051 0.4347 0.4037 0.041 Uiso 1 1 calc R . .
C45 C 0.8477(2) 0.48522(18) 0.3041(3) 0.0449(11) Uani 1 1 d . . .
H45 H 0.8823 0.5067 0.3082 0.054 Uiso 1 1 calc R . .
C46 C 0.7837(2) 0.49657(18) 0.2412(3) 0.0445(11) Uani 1 1 d . . .
H46 H 0.7745 0.5259 0.2023 0.053 Uiso 1 1 calc R . .
C47 C 0.7333(2) 0.46578(17) 0.2347(3) 0.0383(10) Uani 1 1 d . . .
H47 H 0.6895 0.4736 0.1907 0.046 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 Pd1 N3 78.50(14) . . ?
C13 Pd1 O1 173.47(13) . . ?
N3 Pd1 O1 95.16(11) . . ?
C13 Pd1 N1 107.69(13) . . ?
N3 Pd1 N1 172.11(12) . . ?
O1 Pd1 N1 78.76(10) . . ?
C37 Pd2 N8 78.42(13) . . ?
C37 Pd2 O3 171.66(12) . . ?
N8 Pd2 O3 96.88(10) . . ?
C37 Pd2 N6 106.81(12) . . ?
N8 Pd2 N6 167.40(12) . . ?
O3 Pd2 N6 79.22(10) . . ?
C1 O1 Pd1 113.5(2) . . ?
C25 O3 Pd2 114.0(2) . . ?
C6 N1 C10 118.7(3) . . ?
C6 N1 Pd1 113.3(2) . . ?
C10 N1 Pd1 128.0(3) . . ?
C4 N2 C7 126.0(3) . . ?
C4 N2 H2A 117.0 . . ?
C7 N2 H2A 117.0 . . ?
N4 N3 C19 114.8(3) . . ?
N4 N3 Pd1 119.2(2) . . ?
C19 N3 Pd1 125.7(2) . . ?
N3 N4 C18 111.5(3) . . ?
C30 N6 C34 117.0(3) . . ?
C30 N6 Pd2 113.5(2) . . ?
C34 N6 Pd2 129.3(2) . . ?
C28 N7 C31 124.9(3) . . ?
C28 N7 H7A 117.6 . . ?
C31 N7 H7A 117.6 . . ?
N9 N8 C43 114.7(3) . . ?
N9 N8 Pd2 119.6(2) . . ?
C43 N8 Pd2 124.3(2) . . ?
N8 N9 C42 111.5(3) . . ?
C47 C48 C43 118.5(4) . . ?
C47 C48 H48A 120.7 . . ?
C43 C48 H48A 120.7 . . ?
O1 C1 C2 122.8(3) . . ?
O1 C1 C6 116.6(3) . . ?
C2 C1 C6 120.5(3) . . ?
C1 C2 C3 122.1(3) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
O2 C3 C2 124.9(3) . . ?
O2 C3 C4 117.9(3) . . ?
C2 C3 C4 117.1(3) . . ?
N2 C4 C5 126.3(3) . . ?
N2 C4 C3 112.4(3) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
N1 C6 C5 127.4(3) . . ?
N1 C6 C1 114.2(3) . . ?
C5 C6 C1 118.4(3) . . ?
N2 C7 C8 108.1(3) . . ?
N2 C7 C9 110.3(3) . . ?
C8 C7 C9 110.9(4) . . ?
N2 C7 H7 109.2 . . ?
C8 C7 H7 109.2 . . ?
C9 C7 H7 109.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12B C10 C12A 55.9(6) . . ?
C12B C10 N1 117.7(6) . . ?
C12A C10 N1 113.4(4) . . ?
C12B C10 C11 125.2(6) . . ?
C12A C10 C11 120.3(4) . . ?
N1 C10 C11 112.3(3) . . ?
C12B C10 H10A 46.7 . . ?
C12A C10 H10A 102.6 . . ?
N1 C10 H10A 102.6 . . ?
C11 C10 H10A 102.6 . . ?
C12B C10 H10B 97.2 . . ?
C12A C10 H10B 41.3 . . ?
N1 C10 H10B 97.3 . . ?
C11 C10 H10B 97.3 . . ?
H10A C10 H10B 143.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12A H10B 42.8 . . ?
C10 C12A H12A 109.5 . . ?
H10B C12A H12A 117.7 . . ?
C10 C12A H12B 109.5 . . ?
H10B C12A H12B 67.2 . . ?
C10 C12A H12C 109.5 . . ?
H10B C12A H12C 130.9 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14 C13 C18 115.7(3) . . ?
C14 C13 Pd1 133.5(3) . . ?
C18 C13 Pd1 110.5(3) . . ?
C13 C14 C15 120.3(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 122.3(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 119.1(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 117.4(4) . . ?
N4 C18 C13 118.6(3) . . ?
C17 C18 C13 123.6(3) . . ?
C24 C19 C20 120.4(3) . . ?
C24 C19 N3 118.2(3) . . ?
C20 C19 N3 121.3(3) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 119.6(4) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
O3 C25 C26 123.2(3) . . ?
O3 C25 C30 116.9(3) . . ?
C26 C25 C30 119.9(3) . . ?
C25 C26 C27 122.9(3) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
O4 C27 C26 124.9(3) . . ?
O4 C27 C28 118.6(3) . . ?
C26 C27 C28 116.5(3) . . ?
N7 C28 C29 125.5(3) . . ?
N7 C28 C27 112.9(3) . . ?
C29 C28 C27 121.5(3) . . ?
C28 C29 C30 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
N6 C30 C29 126.5(3) . . ?
N6 C30 C25 115.0(3) . . ?
C29 C30 C25 118.6(3) . . ?
N7 C31 C33 110.5(3) . . ?
N7 C31 C32 108.1(3) . . ?
C33 C31 C32 111.4(4) . . ?
N7 C31 H31 108.9 . . ?
C33 C31 H31 108.9 . . ?
C32 C31 H31 108.9 . . ?
C31 C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 N6 115.4(3) . . ?
C36 C34 C35 117.2(4) . . ?
N6 C34 C35 111.3(3) . . ?
C36 C34 H34 103.6 . . ?
N6 C34 H34 103.6 . . ?
C35 C34 H34 103.6 . . ?
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 . . ?
C38 C37 C42 115.2(3) . . ?
C38 C37 Pd2 132.9(3) . . ?
C42 C37 Pd2 111.3(2) . . ?
C37 C38 C39 121.7(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 C38 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 119.0(3) . . ?
C40 C41 H41 120.5 . . ?
C42 C41 H41 120.5 . . ?
C41 C42 N9 118.6(3) . . ?
C41 C42 C37 123.3(3) . . ?
N9 C42 C37 118.0(3) . . ?
C44 C43 C48 121.0(3) . . ?
C44 C43 N8 120.3(3) . . ?
C48 C43 N8 118.7(3) . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
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 C13 1.995(3) . ?
Pd1 N3 2.018(3) . ?
Pd1 O1 2.058(2) . ?
Pd1 N1 2.078(3) . ?
Pd2 C37 1.980(3) . ?
Pd2 N8 2.021(3) . ?
Pd2 O3 2.073(2) . ?
Pd2 N6 2.074(3) . ?
O1 C1 1.286(4) . ?
O2 C3 1.237(4) . ?
O3 C25 1.278(4) . ?
O4 C27 1.232(4) . ?
N1 C6 1.317(5) . ?
N1 C10 1.484(4) . ?
N2 C4 1.332(5) . ?
N2 C7 1.464(4) . ?
N2 H2A 0.8800 . ?
N3 N4 1.269(4) . ?
N3 C19 1.437(4) . ?
N4 C18 1.398(5) . ?
N6 C30 1.322(4) . ?
N6 C34 1.494(5) . ?
N7 C28 1.331(4) . ?
N7 C31 1.476(4) . ?
N7 H7A 0.8800 . ?
N8 N9 1.266(4) . ?
N8 C43 1.437(4) . ?
N9 C42 1.394(5) . ?
C48 C47 1.387(5) . ?
C48 C43 1.396(5) . ?
C48 H48A 0.9500 . ?
C1 C2 1.363(5) . ?
C1 C6 1.508(5) . ?
C2 C3 1.404(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.518(5) . ?
C4 C5 1.373(5) . ?
C5 C6 1.411(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.523(6) . ?
C7 C9 1.524(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12B 1.331(11) . ?
C10 C12A 1.463(7) . ?
C10 C11 1.509(6) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0001 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12A H10B 0.9710 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13 C14 1.396(5) . ?
C13 C18 1.411(5) . ?
C14 C15 1.408(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(5) . ?
C17 H17 0.9500 . ?
C19 C24 1.383(5) . ?
C19 C20 1.387(5) . ?
C20 C21 1.380(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.374(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.372(5) . ?
C25 C30 1.506(5) . ?
C26 C27 1.410(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.522(5) . ?
C28 C29 1.370(5) . ?
C29 C30 1.422(4) . ?
C29 H29 0.9500 . ?
C31 C33 1.494(6) . ?
C31 C32 1.526(5) . ?
C31 H31 1.0000 . ?
C32 H32C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.463(6) . ?
C34 C35 1.519(5) . ?
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 1.379(5) . ?
C37 C42 1.425(4) . ?
C38 C39 1.405(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(5) . ?
C41 H41 0.9500 . ?
C43 C44 1.377(5) . ?
C44 C45 1.377(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(6) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
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
N3 Pd1 O1 C1 -168.3(3) . . . . ?
N1 Pd1 O1 C1 16.8(3) . . . . ?
N8 Pd2 O3 C25 -178.0(3) . . . . ?
N6 Pd2 O3 C25 -10.1(2) . . . . ?
C13 Pd1 N1 C6 163.4(3) . . . . ?
O1 Pd1 N1 C6 -15.6(3) . . . . ?
C13 Pd1 N1 C10 -15.0(4) . . . . ?
O1 Pd1 N1 C10 166.0(3) . . . . ?
C13 Pd1 N3 N4 12.5(3) . . . . ?
O1 Pd1 N3 N4 -169.1(3) . . . . ?
C13 Pd1 N3 C19 -173.8(3) . . . . ?
O1 Pd1 N3 C19 4.6(3) . . . . ?
C19 N3 N4 C18 174.6(3) . . . . ?
Pd1 N3 N4 C18 -11.1(4) . . . . ?
C37 Pd2 N6 C30 -164.8(2) . . . . ?
N8 Pd2 N6 C30 82.2(6) . . . . ?
O3 Pd2 N6 C30 9.3(2) . . . . ?
C37 Pd2 N6 C34 19.4(3) . . . . ?
N8 Pd2 N6 C34 -93.6(6) . . . . ?
O3 Pd2 N6 C34 -166.5(3) . . . . ?
C37 Pd2 N8 N9 -10.4(3) . . . . ?
O3 Pd2 N8 N9 176.5(3) . . . . ?
N6 Pd2 N8 N9 105.4(6) . . . . ?
C37 Pd2 N8 C43 -176.5(3) . . . . ?
O3 Pd2 N8 C43 10.5(3) . . . . ?
N6 Pd2 N8 C43 -60.7(7) . . . . ?
C43 N8 N9 C42 178.5(3) . . . . ?
Pd2 N8 N9 C42 11.2(4) . . . . ?
Pd1 O1 C1 C2 167.2(3) . . . . ?
Pd1 O1 C1 C6 -15.5(4) . . . . ?
O1 C1 C2 C3 177.2(4) . . . . ?
C6 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 O2 179.6(4) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C7 N2 C4 C5 8.4(6) . . . . ?
C7 N2 C4 C3 -171.1(4) . . . . ?
O2 C3 C4 N2 -1.9(5) . . . . ?
C2 C3 C4 N2 177.4(3) . . . . ?
O2 C3 C4 C5 178.6(4) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
N2 C4 C5 C6 -176.1(4) . . . . ?
C3 C4 C5 C6 3.3(6) . . . . ?
C10 N1 C6 C5 8.8(6) . . . . ?
Pd1 N1 C6 C5 -169.7(3) . . . . ?
C10 N1 C6 C1 -169.3(3) . . . . ?
Pd1 N1 C6 C1 12.1(4) . . . . ?
C4 C5 C6 N1 179.0(4) . . . . ?
C4 C5 C6 C1 -2.9(5) . . . . ?
O1 C1 C6 N1 2.2(5) . . . . ?
C2 C1 C6 N1 179.5(3) . . . . ?
O1 C1 C6 C5 -176.1(3) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
C4 N2 C7 C8 -172.0(4) . . . . ?
C4 N2 C7 C9 66.6(5) . . . . ?
C6 N1 C10 C12B 71.9(8) . . . . ?
Pd1 N1 C10 C12B -109.8(8) . . . . ?
C6 N1 C10 C12A 134.4(5) . . . . ?
Pd1 N1 C10 C12A -47.3(6) . . . . ?
C6 N1 C10 C11 -85.0(5) . . . . ?
Pd1 N1 C10 C11 93.3(4) . . . . ?
N3 Pd1 C13 C14 164.7(4) . . . . ?
N1 Pd1 C13 C14 -20.4(4) . . . . ?
N3 Pd1 C13 C18 -9.9(3) . . . . ?
N1 Pd1 C13 C18 165.1(3) . . . . ?
C18 C13 C14 C15 -2.0(6) . . . . ?
Pd1 C13 C14 C15 -176.3(3) . . . . ?
C13 C14 C15 C16 -2.2(6) . . . . ?
C14 C15 C16 C17 3.4(6) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
N3 N4 C18 C17 -171.7(3) . . . . ?
N3 N4 C18 C13 1.7(5) . . . . ?
C16 C17 C18 N4 168.7(4) . . . . ?
C16 C17 C18 C13 -4.2(6) . . . . ?
C14 C13 C18 N4 -167.6(3) . . . . ?
Pd1 C13 C18 N4 8.0(4) . . . . ?
C14 C13 C18 C17 5.2(6) . . . . ?
Pd1 C13 C18 C17 -179.1(3) . . . . ?
N4 N3 C19 C24 -143.3(4) . . . . ?
Pd1 N3 C19 C24 42.8(5) . . . . ?
N4 N3 C19 C20 34.6(5) . . . . ?
Pd1 N3 C19 C20 -139.3(3) . . . . ?
C24 C19 C20 C21 0.7(6) . . . . ?
N3 C19 C20 C21 -177.2(3) . . . . ?
C19 C20 C21 C22 1.0(6) . . . . ?
C20 C21 C22 C23 -1.6(6) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C20 C19 C24 C23 -1.8(6) . . . . ?
N3 C19 C24 C23 176.1(3) . . . . ?
C22 C23 C24 C19 1.2(6) . . . . ?
Pd2 O3 C25 C26 -173.0(3) . . . . ?
Pd2 O3 C25 C30 9.3(4) . . . . ?
O3 C25 C26 C27 -175.2(3) . . . . ?
C30 C25 C26 C27 2.5(5) . . . . ?
C25 C26 C27 O4 176.9(3) . . . . ?
C25 C26 C27 C28 -3.2(5) . . . . ?
C31 N7 C28 C29 -2.1(6) . . . . ?
C31 N7 C28 C27 178.0(3) . . . . ?
O4 C27 C28 N7 2.1(5) . . . . ?
C26 C27 C28 N7 -177.8(3) . . . . ?
O4 C27 C28 C29 -177.9(3) . . . . ?
C26 C27 C28 C29 2.2(5) . . . . ?
N7 C28 C29 C30 179.6(3) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
C34 N6 C30 C29 -9.4(5) . . . . ?
Pd2 N6 C30 C29 174.2(3) . . . . ?
C34 N6 C30 C25 169.1(3) . . . . ?
Pd2 N6 C30 C25 -7.3(4) . . . . ?
C28 C29 C30 N6 178.0(3) . . . . ?
C28 C29 C30 C25 -0.4(5) . . . . ?
O3 C25 C30 N6 -1.3(5) . . . . ?
C26 C25 C30 N6 -179.1(3) . . . . ?
O3 C25 C30 C29 177.3(3) . . . . ?
C26 C25 C30 C29 -0.5(5) . . . . ?
C28 N7 C31 C33 -97.5(5) . . . . ?
C28 N7 C31 C32 140.4(4) . . . . ?
C30 N6 C34 C36 -138.1(4) . . . . ?
Pd2 N6 C34 C36 37.6(5) . . . . ?
C30 N6 C34 C35 85.2(4) . . . . ?
Pd2 N6 C34 C35 -99.1(3) . . . . ?
N8 Pd2 C37 C38 -165.2(4) . . . . ?
N6 Pd2 C37 C38 26.6(4) . . . . ?
N8 Pd2 C37 C42 6.4(2) . . . . ?
N6 Pd2 C37 C42 -161.8(2) . . . . ?
C42 C37 C38 C39 3.2(5) . . . . ?
Pd2 C37 C38 C39 174.5(3) . . . . ?
C37 C38 C39 C40 0.5(6) . . . . ?
C38 C39 C40 C41 -2.7(6) . . . . ?
C39 C40 C41 C42 0.9(6) . . . . ?
C40 C41 C42 N9 -172.1(3) . . . . ?
C40 C41 C42 C37 3.1(6) . . . . ?
N8 N9 C42 C41 170.4(3) . . . . ?
N8 N9 C42 C37 -5.1(5) . . . . ?
C38 C37 C42 C41 -5.1(5) . . . . ?
Pd2 C37 C42 C41 -178.3(3) . . . . ?
C38 C37 C42 N9 170.2(3) . . . . ?
Pd2 C37 C42 N9 -3.0(4) . . . . ?
C47 C48 C43 C44 1.8(5) . . . . ?
C47 C48 C43 N8 -177.9(3) . . . . ?
N9 N8 C43 C44 -41.0(5) . . . . ?
Pd2 N8 C43 C44 125.7(3) . . . . ?
N9 N8 C43 C48 138.7(3) . . . . ?
Pd2 N8 C43 C48 -54.6(4) . . . . ?
C48 C43 C44 C45 -0.8(6) . . . . ?
N8 C43 C44 C45 178.9(3) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C44 C45 C46 C47 0.1(7) . . . . ?
C45 C46 C47 C48 0.9(6) . . . . ?
C43 C48 C47 C46 -1.8(6) . . . . ?
