#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:39:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178626 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/37/4073754.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_4073754
loop_
_publ_author_name
'Stylianides, Neoklis'
'Danopoulos, Andreas A.'
'Pugh, David'
'Hancock, Fred'
'Zanotti-Gerosa, Antonio'
_publ_section_title
;
 Cyclometalated and Alkoxyphenyl-Substituted Palladium
 Imidazolin-2-ylidene Complexes. Synthetic, Structural, and Catalytic
 Studies
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5627
_journal_paper_doi               10.1021/om700603d
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         '2(C38 H40 N4 O4 Pd2), 3(C7 H8)'
_chemical_formula_sum            'C97 H104 N8 O8 Pd4'
_chemical_formula_weight         1935.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 100.888(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.7336(18)
_cell_length_b                   11.2402(12)
_cell_length_c                   22.3834(16)
_cell_measurement_reflns_used    18211
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.19
_cell_volume                     4134.3(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
PLATON (Spek, 2003)
ENCIFER (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1604
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            65825
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         3.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.9468
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9583
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1640
_refine_ls_R_factor_gt           0.0617
_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)+(0.0472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4808
_reflns_number_total             9583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700603d-file002.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               4073754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
C1 C 0.2693(4) 0.3568(5) 0.1818(2) 0.0356(14) Uani 1 1 d . . .
C2 C 0.2695(4) 0.4561(5) 0.2278(2) 0.0495(16) Uani 1 1 d . . .
H2A H 0.2524 0.4245 0.2642 0.074 Uiso 1 1 calc R . .
H2B H 0.2318 0.5188 0.2099 0.074 Uiso 1 1 calc R . .
H2C H 0.3245 0.4891 0.2389 0.074 Uiso 1 1 calc R . .
C3 C 0.3716(4) 0.3226(5) 0.0527(2) 0.0370(14) Uani 1 1 d . . .
C4 C 0.4269(4) 0.4028(5) 0.0250(2) 0.0512(16) Uani 1 1 d . . .
H4A H 0.3963 0.4381 -0.0125 0.077 Uiso 1 1 calc R . .
H4B H 0.4725 0.3563 0.0156 0.077 Uiso 1 1 calc R . .
H4C H 0.4477 0.4661 0.0539 0.077 Uiso 1 1 calc R . .
C5 C 0.1967(3) 0.1127(5) 0.0042(2) 0.0343(13) Uani 1 1 d . . .
C6 C 0.1101(3) 0.0214(5) 0.0612(2) 0.0363(14) Uani 1 1 d . . .
C7 C 0.1251(3) 0.1305(5) 0.0925(2) 0.0356(13) Uani 1 1 d . . .
C8 C 0.0839(3) 0.1520(5) 0.1396(2) 0.0398(14) Uani 1 1 d . . .
H8 H 0.0918 0.2252 0.1611 0.048 Uiso 1 1 calc R . .
C9 C 0.0318(4) 0.0684(6) 0.1554(2) 0.0480(16) Uani 1 1 d . . .
H9 H 0.0036 0.0843 0.1876 0.058 Uiso 1 1 calc R . .
C10 C 0.0202(3) -0.0384(6) 0.1249(2) 0.0456(15) Uani 1 1 d . . .
H10 H -0.0157 -0.0952 0.1371 0.055 Uiso 1 1 calc R . .
C11 C 0.0591(3) -0.0666(5) 0.0767(2) 0.0397(14) Uani 1 1 d . . .
C12 C 0.0426(4) -0.1848(5) 0.0457(2) 0.0483(16) Uani 1 1 d . . .
H12A H 0.0119 -0.1728 0.0043 0.072 Uiso 1 1 calc R . .
H12B H 0.0107 -0.2344 0.0686 0.072 Uiso 1 1 calc R . .
H12C H 0.0942 -0.2244 0.0440 0.072 Uiso 1 1 calc R . .
C13 C 0.1611(4) -0.0797(5) -0.0309(2) 0.0429(15) Uani 1 1 d . . .
H13A H 0.1072 -0.1075 -0.0524 0.052 Uiso 1 1 calc R . .
H13B H 0.1920 -0.1480 -0.0102 0.052 Uiso 1 1 calc R . .
C14 C 0.2078(4) -0.0183(5) -0.0740(2) 0.0452(15) Uani 1 1 d . . .
H14A H 0.2562 -0.0652 -0.0789 0.054 Uiso 1 1 calc R . .
H14B H 0.1729 -0.0063 -0.1145 0.054 Uiso 1 1 calc R . .
C15 C 0.2720(4) 0.1809(5) -0.0761(2) 0.0436(15) Uani 1 1 d . . .
C16 C 0.2326(4) 0.2799(5) -0.1028(2) 0.0475(16) Uani 1 1 d . . .
C17 C 0.2747(4) 0.3552(6) -0.1370(2) 0.0479(16) Uani 1 1 d . . .
H17 H 0.2490 0.4241 -0.1564 0.058 Uiso 1 1 calc R . .
C18 C 0.3524(4) 0.3277(6) -0.1419(3) 0.0604(19) Uani 1 1 d . . .
H18 H 0.3809 0.3797 -0.1640 0.073 Uiso 1 1 calc R . .
C19 C 0.3910(4) 0.2278(7) -0.1160(3) 0.068(2) Uani 1 1 d . . .
H19 H 0.4452 0.2109 -0.1205 0.081 Uiso 1 1 calc R . .
C20 C 0.3513(4) 0.1527(6) -0.0838(2) 0.0559(18) Uani 1 1 d . . .
H20 H 0.3770 0.0819 -0.0667 0.067 Uiso 1 1 calc R . .
C21 C 0.1499(4) 0.3063(5) -0.0975(3) 0.0560(17) Uani 1 1 d . . .
H21A H 0.1159 0.2358 -0.1086 0.084 Uiso 1 1 calc R . .
H21B H 0.1293 0.3721 -0.1248 0.084 Uiso 1 1 calc R . .
H21C H 0.1483 0.3290 -0.0554 0.084 Uiso 1 1 calc R . .
C22 C 0.2996(3) 0.0190(5) 0.1887(2) 0.0377(14) Uani 1 1 d . . .
C23 C 0.2744(4) 0.1193(5) 0.2830(2) 0.0420(15) Uani 1 1 d . . .
C24 C 0.3474(4) 0.1566(6) 0.3158(2) 0.0493(16) Uani 1 1 d . . .
C25 C 0.3458(5) 0.2479(6) 0.3598(2) 0.0568(18) Uani 1 1 d . . .
H25 H 0.3955 0.2774 0.3828 0.068 Uiso 1 1 calc R . .
C26 C 0.2738(5) 0.2927(6) 0.3691(3) 0.0580(18) Uani 1 1 d . . .
H26 H 0.2740 0.3518 0.3995 0.070 Uiso 1 1 calc R . .
C27 C 0.2005(5) 0.2548(6) 0.3356(3) 0.0596(18) Uani 1 1 d . . .
H27 H 0.1508 0.2880 0.3425 0.071 Uiso 1 1 calc R . .
C28 C 0.2002(4) 0.1676(5) 0.2918(2) 0.0492(16) Uani 1 1 d . . .
H28 H 0.1503 0.1409 0.2680 0.059 Uiso 1 1 calc R . .
C29 C 0.4255(4) 0.1068(6) 0.3075(3) 0.0613(19) Uani 1 1 d . . .
H29A H 0.4248 0.0203 0.3125 0.092 Uiso 1 1 calc R . .
H29B H 0.4695 0.1411 0.3378 0.092 Uiso 1 1 calc R . .
H29C H 0.4345 0.1259 0.2665 0.092 Uiso 1 1 calc R . .
C30 C 0.2293(4) -0.0889(5) 0.2511(2) 0.0485(16) Uani 1 1 d . . .
H30A H 0.1696 -0.0777 0.2443 0.058 Uiso 1 1 calc R . .
H30B H 0.2487 -0.1184 0.2930 0.058 Uiso 1 1 calc R . .
C31 C 0.2530(4) -0.1723(5) 0.2048(2) 0.0494(16) Uani 1 1 d . . .
H31A H 0.2947 -0.2299 0.2241 0.059 Uiso 1 1 calc R . .
H31B H 0.2051 -0.2164 0.1828 0.059 Uiso 1 1 calc R . .
C32 C 0.3237(3) -0.1148(5) 0.1140(2) 0.0331(13) Uani 1 1 d . . .
C33 C 0.3649(3) -0.0152(5) 0.0986(2) 0.0368(14) Uani 1 1 d . . .
C34 C 0.4097(3) -0.0259(5) 0.0524(2) 0.0449(15) Uani 1 1 d . . .
H34 H 0.4394 0.0401 0.0415 0.054 Uiso 1 1 calc R . .
C35 C 0.4106(4) -0.1339(6) 0.0223(2) 0.0456(15) Uani 1 1 d . . .
H35 H 0.4422 -0.1418 -0.0085 0.055 Uiso 1 1 calc R . .
C36 C 0.3666(4) -0.2291(6) 0.0365(2) 0.0458(15) Uani 1 1 d . . .
H36 H 0.3667 -0.3009 0.0141 0.055 Uiso 1 1 calc R . .
C37 C 0.3211(3) -0.2230(5) 0.0832(2) 0.0405(14) Uani 1 1 d . . .
C38 C 0.2750(4) -0.3316(5) 0.0958(2) 0.0516(16) Uani 1 1 d . . .
H38A H 0.2967 -0.3603 0.1371 0.077 Uiso 1 1 calc R . .
H38B H 0.2809 -0.3939 0.0663 0.077 Uiso 1 1 calc R . .
H38C H 0.2173 -0.3116 0.0924 0.077 Uiso 1 1 calc R . .
C39 C 0.4682(4) 0.6256(8) 0.1971(3) 0.066(2) Uani 1 1 d . . .
H39 H 0.4459 0.6668 0.1608 0.079 Uiso 1 1 calc R . .
C40 C 0.5000 0.6872(11) 0.2500 0.068(3) Uani 1 2 d S . .
C41 C 0.5000 0.8115(11) 0.2500 0.113(4) Uani 1 2 d S . .
H41A H 0.4755 0.8405 0.2094 0.169 Uiso 0.50 1 calc PR . .
H41B H 0.5561 0.8405 0.2609 0.169 Uiso 0.50 1 calc PR . .
H41C H 0.4684 0.8405 0.2797 0.169 Uiso 0.50 1 calc PR . .
C42 C 0.4698(5) 0.5021(9) 0.1989(3) 0.086(2) Uani 1 1 d . . .
H42 H 0.4488 0.4595 0.1627 0.103 Uiso 1 1 calc R . .
C43 C 0.5000 0.4400(13) 0.2500 0.104(4) Uani 1 2 d S . .
H43 H 0.5000 0.3555 0.2500 0.125 Uiso 1 2 calc SR . .
C44 C 0.0450(5) 0.5666(12) 0.2151(4) 0.101(3) Uani 1 1 d . . .
H44 H 0.0760 0.5258 0.1900 0.121 Uiso 1 1 calc R . .
C45 C 0.0000 0.4985(15) 0.2500 0.107(4) Uani 1 2 d S . .
C46 C 0.0000 0.3750(13) 0.2500 0.128(5) Uani 1 2 d S . .
H46A H 0.0352 0.3460 0.2227 0.192 Uiso 0.50 1 calc PR . .
H46B H -0.0556 0.3460 0.2359 0.192 Uiso 0.50 1 calc PR . .
H46C H 0.0204 0.3460 0.2913 0.192 Uiso 0.50 1 calc PR . .
C47 C 0.0466(6) 0.6854(12) 0.2153(4) 0.116(4) Uani 1 1 d . . .
H47 H 0.0793 0.7270 0.1919 0.140 Uiso 1 1 calc R . .
C48 C 0.0000 0.7476(15) 0.2500 0.126(5) Uani 1 2 d S . .
H48 H 0.0000 0.8321 0.2500 0.151 Uiso 1 2 calc SR . .
C49 C 0.0363(10) 0.4420(10) 0.0531(5) 0.133(6) Uani 1 1 d D . .
H49 H 0.0602 0.4010 0.0891 0.159 Uiso 1 1 calc R A 1
C50 C 0.0821(8) 0.4954(10) 0.0186(6) 0.122(5) Uani 1 1 d D . .
H50 H 0.1396 0.4948 0.0309 0.146 Uiso 1 1 calc R . .
C51 C -0.0473(9) 0.4481(8) 0.0347(5) 0.109(3) Uani 0.50 1 d P . 1
H51 H -0.0813 0.4129 0.0593 0.131 Uiso 0.50 1 calc PR . 1
C52 C -0.0473(9) 0.4481(8) 0.0347(5) 0.109(3) Uani 0.50 1 d P . 2
C53 C -0.0884(11) 0.3998(14) 0.0660(7) 0.088(6) Uani 0.50 1 d P B 2
H53A H -0.0709 0.3169 0.0728 0.132 Uiso 0.50 1 calc PR B 2
H53B H -0.1456 0.4020 0.0456 0.132 Uiso 0.50 1 calc PR B 2
H53C H -0.0823 0.4410 0.1052 0.132 Uiso 0.50 1 calc PR B 2
N1 N 0.1531(3) 0.0159(4) 0.01239(18) 0.0366(11) Uani 1 1 d . . .
N2 N 0.2319(3) 0.0972(4) -0.04404(18) 0.0375(11) Uani 1 1 d . . .
N3 N 0.2711(3) 0.0229(4) 0.24009(18) 0.0369(11) Uani 1 1 d . . .
N4 N 0.2856(3) -0.0911(4) 0.16422(17) 0.0360(11) Uani 1 1 d . . .
O1 O 0.2092(2) 0.3531(3) 0.13915(15) 0.0414(9) Uani 1 1 d . . .
O2 O 0.3299(2) 0.2897(3) 0.19046(14) 0.0421(10) Uani 1 1 d . . .
O3 O 0.2976(2) 0.3434(3) 0.03987(14) 0.0388(9) Uani 1 1 d . . .
O4 O 0.4070(2) 0.2395(3) 0.08635(15) 0.0417(9) Uani 1 1 d . . .
Pd1 Pd 0.34856(3) 0.13311(4) 0.141819(17) 0.03662(14) Uani 1 1 d . . .
Pd2 Pd 0.20681(3) 0.23449(4) 0.066967(17) 0.03570(14) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2 C1 O1 127.6(5) . .
O2 C1 C2 116.2(5) . .
O1 C1 C2 116.2(5) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O3 C3 O4 127.4(5) . .
O3 C3 C4 117.2(5) . .
O4 C3 C4 115.4(5) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 N1 109.8(4) . .
N2 C5 Pd2 133.1(4) . .
N1 C5 Pd2 116.6(4) . .
C11 C6 C7 123.6(5) . .
C11 C6 N1 125.8(5) . .
C7 C6 N1 110.6(5) . .
C8 C7 C6 117.5(5) . .
C8 C7 Pd2 126.2(4) . .
C6 C7 Pd2 116.2(4) . .
C9 C8 C7 120.5(5) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C8 C9 C10 120.4(5) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C9 C10 C11 122.5(5) . .
C9 C10 H10 118.7 . .
C11 C10 H10 118.7 . .
C6 C11 C10 115.4(5) . .
C6 C11 C12 125.6(5) . .
C10 C11 C12 119.0(5) . .
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 . .
N1 C13 C14 102.0(4) . .
N1 C13 H13A 111.4 . .
C14 C13 H13A 111.4 . .
N1 C13 H13B 111.4 . .
C14 C13 H13B 111.4 . .
H13A C13 H13B 109.2 . .
N2 C14 C13 103.9(4) . .
N2 C14 H14A 111.0 . .
C13 C14 H14A 111.0 . .
N2 C14 H14B 111.0 . .
C13 C14 H14B 111.0 . .
H14A C14 H14B 109.0 . .
C16 C15 C20 121.1(6) . .
C16 C15 N2 121.5(6) . .
C20 C15 N2 117.2(5) . .
C15 C16 C17 118.3(6) . .
C15 C16 C21 121.3(6) . .
C17 C16 C21 120.4(6) . .
C18 C17 C16 119.3(6) . .
C18 C17 H17 120.4 . .
C16 C17 H17 120.4 . .
C17 C18 C19 122.3(7) . .
C17 C18 H18 118.8 . .
C19 C18 H18 118.8 . .
C20 C19 C18 119.6(7) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 C15 119.5(6) . .
C19 C20 H20 120.3 . .
C15 C20 H20 120.3 . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N3 C22 N4 108.5(5) . .
N3 C22 Pd1 135.0(4) . .
N4 C22 Pd1 116.4(4) . .
C24 C23 C28 122.1(6) . .
C24 C23 N3 120.4(6) . .
C28 C23 N3 117.5(5) . .
C23 C24 C25 117.4(6) . .
C23 C24 C29 122.9(6) . .
C25 C24 C29 119.7(6) . .
C26 C25 C24 120.3(6) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 121.7(6) . .
C25 C26 H26 119.2 . .
C27 C26 H26 119.2 . .
C26 C27 C28 119.2(6) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C27 C28 C23 119.2(6) . .
C27 C28 H28 120.4 . .
C23 C28 H28 120.4 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N3 C30 C31 102.8(4) . .
N3 C30 H30A 111.2 . .
C31 C30 H30A 111.2 . .
N3 C30 H30B 111.2 . .
C31 C30 H30B 111.2 . .
H30A C30 H30B 109.1 . .
N4 C31 C30 102.4(4) . .
N4 C31 H31A 111.3 . .
C30 C31 H31A 111.3 . .
N4 C31 H31B 111.3 . .
C30 C31 H31B 111.3 . .
H31A C31 H31B 109.2 . .
C33 C32 C37 123.3(5) . .
C33 C32 N4 111.3(4) . .
C37 C32 N4 125.4(5) . .
C34 C33 C32 118.4(5) . .
C34 C33 Pd1 125.6(4) . .
C32 C33 Pd1 115.9(4) . .
C35 C34 C33 119.5(5) . .
C35 C34 H34 120.2 . .
C33 C34 H34 120.2 . .
C36 C35 C34 121.0(5) . .
C36 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
C35 C36 C37 121.6(6) . .
C35 C36 H36 119.2 . .
C37 C36 H36 119.2 . .
C32 C37 C36 116.1(5) . .
C32 C37 C38 125.8(5) . .
C36 C37 C38 118.1(5) . .
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 . .
C40 C39 C42 118.2(8) . .
C40 C39 H39 120.9 . .
C42 C39 H39 120.9 . .
C39 C40 C39 120.2(11) . 2_655
C39 C40 C41 119.9(5) . .
C39 C40 C41 119.9(5) 2_655 .
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 . .
C43 C42 C39 122.7(9) . .
C43 C42 H42 118.6 . .
C39 C42 H42 118.6 . .
C42 C43 C42 117.9(14) 2_655 .
C42 C43 H43 121.0 2_655 .
C42 C43 H43 121.0 . .
C47 C44 C45 123.6(12) . .
C47 C44 H44 118.2 . .
C45 C44 H44 118.2 . .
C46 C45 C44 122.9(7) . .
C46 C45 C44 122.9(7) . 2
C44 C45 C44 114.2(15) . 2
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 . .
C44 C47 C48 119.5(12) . .
C44 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
C47 C48 C47 119.5(16) . 2
C47 C48 H48 120.2 . .
C47 C48 H48 120.2 2 .
C50 C49 C51 117.8(13) . .
C50 C49 H49 121.1 . .
C51 C49 H49 121.1 . .
C49 C50 C52 120.9(13) . 3_565
C49 C50 C51 120.9(13) . 3_565
C49 C50 H50 119.5 . .
C52 C50 H50 119.5 3_565 .
C51 C50 H50 119.5 3_565 .
C50 C51 C49 121.2(11) 3_565 .
C50 C51 H51 119.4 3_565 .
C49 C51 H51 119.4 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C5 N1 C6 115.9(4) . .
C5 N1 C13 112.6(4) . .
C6 N1 C13 131.5(4) . .
C5 N2 C15 130.0(5) . .
C5 N2 C14 110.8(4) . .
C15 N2 C14 117.7(4) . .
C22 N3 C23 128.8(5) . .
C22 N3 C30 112.0(4) . .
C23 N3 C30 119.1(4) . .
C22 N4 C32 115.0(4) . .
C22 N4 C31 112.0(4) . .
C32 N4 C31 130.6(5) . .
C1 O1 Pd2 120.5(4) . .
C1 O2 Pd1 128.0(4) . .
C3 O3 Pd2 124.2(4) . .
C3 O4 Pd1 123.6(4) . .
C22 Pd1 C33 79.5(2) . .
C22 Pd1 O4 173.32(19) . .
C33 Pd1 O4 93.91(18) . .
C22 Pd1 O2 98.78(19) . .
C33 Pd1 O2 178.29(18) . .
O4 Pd1 O2 87.77(13) . .
C22 Pd1 Pd2 101.06(15) . .
C33 Pd1 Pd2 103.02(14) . .
O4 Pd1 Pd2 81.59(10) . .
O2 Pd1 Pd2 77.56(10) . .
C5 Pd2 C7 79.6(2) . .
C5 Pd2 O1 173.48(19) . .
C7 Pd2 O1 93.89(18) . .
C5 Pd2 O3 99.72(19) . .
C7 Pd2 O3 178.46(19) . .
O1 Pd2 O3 86.72(13) . .
C5 Pd2 Pd1 95.26(14) . .
C7 Pd2 Pd1 97.93(15) . .
O1 Pd2 Pd1 84.78(10) . .
O3 Pd2 Pd1 80.72(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.249(6) .
C1 O1 1.250(6) .
C1 C2 1.517(7) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 O3 1.239(6) .
C3 O4 1.274(6) .
C3 C4 1.506(7) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N2 1.337(6) .
C5 N1 1.341(6) .
C5 Pd2 1.946(5) .
C6 C11 1.392(7) .
C6 C7 1.411(7) .
C6 N1 1.418(6) .
C7 C8 1.386(7) .
C7 Pd2 1.963(5) .
C8 C9 1.374(7) .
C8 H8 0.9500 .
C9 C10 1.377(8) .
C9 H9 0.9500 .
C10 C11 1.397(7) .
C10 H10 0.9500 .
C11 C12 1.501(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 N1 1.469(6) .
C13 C14 1.518(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N2 1.481(6) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.372(8) .
C15 C20 1.407(8) .
C15 N2 1.425(7) .
C16 C17 1.414(7) .
C16 C21 1.442(8) .
C17 C18 1.361(8) .
C17 H17 0.9500 .
C18 C19 1.369(8) .
C18 H18 0.9500 .
C19 C20 1.361(8) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 N3 1.326(6) .
C22 N4 1.356(6) .
C22 Pd1 1.934(5) .
C23 C24 1.366(8) .
C23 C28 1.402(8) .
C23 N3 1.443(6) .
C24 C25 1.426(8) .
C24 C29 1.466(8) .
C25 C26 1.358(8) .
C25 H25 0.9500 .
C26 C27 1.380(9) .
C26 H26 0.9500 .
C27 C28 1.386(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 N3 1.481(6) .
C30 C31 1.504(7) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 N4 1.465(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.393(7) .
C32 C37 1.395(7) .
C32 N4 1.418(6) .
C33 C34 1.391(7) .
C33 Pd1 1.972(5) .
C34 C35 1.390(7) .
C34 H34 0.9500 .
C35 C36 1.369(7) .
C35 H35 0.9500 .
C36 C37 1.406(7) .
C36 H36 0.9500 .
C37 C38 1.500(7) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.387(8) .
C39 C42 1.389(10) .
C39 H39 0.9500 .
C40 C39 1.387(8) 2_655
C40 C41 1.397(14) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 C43 1.355(10) .
C42 H42 0.9500 .
C43 C42 1.355(10) 2_655
C43 H43 0.9500 .
C44 C47 1.335(12) .
C44 C45 1.410(10) .
C44 H44 0.9500 .
C45 C46 1.388(16) .
C45 C44 1.410(10) 2
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 C48 1.389(12) .
C47 H47 0.9500 .
C48 C47 1.389(12) 2
C48 H48 0.9500 .
C49 C50 1.328(12) .
C49 C51 1.383(15) .
C49 H49 0.9500 .
C50 C52 1.380(13) 3_565
C50 C51 1.380(13) 3_565
C50 H50 0.9500 .
C51 C50 1.380(13) 3_565
C51 H51 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
O1 Pd2 2.090(3) .
O2 Pd1 2.123(4) .
O3 Pd2 2.127(4) .
O4 Pd1 2.094(3) .
Pd1 Pd2 2.8688(6) .
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_4
C11 C6 C7 C8 -2.6(8) .
N1 C6 C7 C8 176.7(4) .
C11 C6 C7 Pd2 174.7(4) .
N1 C6 C7 Pd2 -6.0(6) .
C6 C7 C8 C9 1.2(8) .
Pd2 C7 C8 C9 -175.8(4) .
C7 C8 C9 C10 0.5(8) .
C8 C9 C10 C11 -0.8(9) .
C7 C6 C11 C10 2.3(8) .
N1 C6 C11 C10 -176.9(5) .
C7 C6 C11 C12 -178.7(5) .
N1 C6 C11 C12 2.1(9) .
C9 C10 C11 C6 -0.5(8) .
C9 C10 C11 C12 -179.6(5) .
N1 C13 C14 N2 9.0(5) .
C20 C15 C16 C17 -1.8(8) .
N2 C15 C16 C17 -176.2(5) .
C20 C15 C16 C21 177.1(5) .
N2 C15 C16 C21 2.6(8) .
C15 C16 C17 C18 -0.5(8) .
C21 C16 C17 C18 -179.4(5) .
C16 C17 C18 C19 1.7(9) .
C17 C18 C19 C20 -0.4(10) .
C18 C19 C20 C15 -1.9(9) .
C16 C15 C20 C19 3.0(9) .
N2 C15 C20 C19 177.7(5) .
C28 C23 C24 C25 -0.2(8) .
N3 C23 C24 C25 -176.6(5) .
C28 C23 C24 C29 179.7(5) .
N3 C23 C24 C29 3.3(8) .
C23 C24 C25 C26 1.5(8) .
C29 C24 C25 C26 -178.4(5) .
C24 C25 C26 C27 -1.9(9) .
C25 C26 C27 C28 0.8(9) .
C26 C27 C28 C23 0.6(8) .
C24 C23 C28 C27 -0.9(8) .
N3 C23 C28 C27 175.6(5) .
N3 C30 C31 N4 -14.3(5) .
C37 C32 C33 C34 -3.8(8) .
N4 C32 C33 C34 176.3(4) .
C37 C32 C33 Pd1 172.6(4) .
N4 C32 C33 Pd1 -7.4(5) .
C32 C33 C34 C35 1.4(8) .
Pd1 C33 C34 C35 -174.6(4) .
C33 C34 C35 C36 1.5(8) .
C34 C35 C36 C37 -2.3(8) .
C33 C32 C37 C36 3.1(8) .
N4 C32 C37 C36 -177.0(4) .
C33 C32 C37 C38 -177.2(5) .
N4 C32 C37 C38 2.7(8) .
C35 C36 C37 C32 0.0(8) .
C35 C36 C37 C38 -179.7(5) .
C42 C39 C40 C39 -0.4(5) 2_655
C42 C39 C40 C41 179.6(5) .
C40 C39 C42 C43 0.9(10) .
C39 C42 C43 C42 -0.5(5) 2_655
C47 C44 C45 C46 -179.0(7) .
C47 C44 C45 C44 1.0(7) 2
C45 C44 C47 C48 -2.0(13) .
C44 C47 C48 C47 1.0(6) 2
C51 C49 C50 C52 -2.0(17) 3_565
C51 C49 C50 C51 -2.0(17) 3_565
C50 C49 C51 C50 2.1(18) 3_565
N2 C5 N1 C6 -178.2(4) .
Pd2 C5 N1 C6 8.6(6) .
N2 C5 N1 C13 3.6(6) .
Pd2 C5 N1 C13 -169.6(3) .
C11 C6 N1 C5 177.7(5) .
C7 C6 N1 C5 -1.6(6) .
C11 C6 N1 C13 -4.5(9) .
C7 C6 N1 C13 176.2(5) .
C14 C13 N1 C5 -8.2(6) .
C14 C13 N1 C6 174.0(5) .
N1 C5 N2 C15 168.2(5) .
Pd2 C5 N2 C15 -20.1(8) .
N1 C5 N2 C14 2.9(6) .
Pd2 C5 N2 C14 174.6(4) .
C16 C15 N2 C5 -58.8(8) .
C20 C15 N2 C5 126.5(6) .
C16 C15 N2 C14 105.6(6) .
C20 C15 N2 C14 -69.1(6) .
C13 C14 N2 C5 -7.8(6) .
C13 C14 N2 C15 -175.1(5) .
N4 C22 N3 C23 177.7(5) .
Pd1 C22 N3 C23 -6.2(9) .
N4 C22 N3 C30 -4.0(6) .
Pd1 C22 N3 C30 172.1(4) .
C24 C23 N3 C22 -66.1(7) .
C28 C23 N3 C22 117.3(6) .
C24 C23 N3 C30 115.7(6) .
C28 C23 N3 C30 -60.8(6) .
C31 C30 N3 C22 12.1(6) .
C31 C30 N3 C23 -169.4(5) .
N3 C22 N4 C32 -170.7(4) .
Pd1 C22 N4 C32 12.4(6) .
N3 C22 N4 C31 -6.4(6) .
Pd1 C22 N4 C31 176.6(4) .
C33 C32 N4 C22 -3.0(6) .
C37 C32 N4 C22 177.0(5) .
C33 C32 N4 C31 -163.7(5) .
C37 C32 N4 C31 16.4(8) .
C30 C31 N4 C22 13.5(6) .
C30 C31 N4 C32 174.6(5) .
O2 C1 O1 Pd2 -5.9(7) .
C2 C1 O1 Pd2 172.7(3) .
O1 C1 O2 Pd1 -7.1(8) .
C2 C1 O2 Pd1 174.3(3) .
O4 C3 O3 Pd2 -4.6(7) .
C4 C3 O3 Pd2 174.6(3) .
O3 C3 O4 Pd1 -11.3(7) .
C4 C3 O4 Pd1 169.5(3) .
N3 C22 Pd1 C33 171.5(6) .
N4 C22 Pd1 C33 -12.6(4) .
N3 C22 Pd1 O2 -8.2(6) .
N4 C22 Pd1 O2 167.7(4) .
N3 C22 Pd1 Pd2 -87.1(5) .
N4 C22 Pd1 Pd2 88.7(4) .
C34 C33 Pd1 C22 -173.0(5) .
C32 C33 Pd1 C22 10.9(4) .
C34 C33 Pd1 O4 5.6(5) .
C32 C33 Pd1 O4 -170.5(4) .
C34 C33 Pd1 Pd2 87.9(5) .
C32 C33 Pd1 Pd2 -88.2(4) .
C3 O4 Pd1 C33 117.5(4) .
C3 O4 Pd1 O2 -62.9(4) .
C3 O4 Pd1 Pd2 14.9(4) .
C1 O2 Pd1 C22 -88.3(4) .
C1 O2 Pd1 O4 93.1(4) .
C1 O2 Pd1 Pd2 11.2(4) .
N2 C5 Pd2 C7 179.6(5) .
N1 C5 Pd2 C7 -9.2(4) .
N2 C5 Pd2 O3 -1.8(5) .
N1 C5 Pd2 O3 169.4(4) .
N2 C5 Pd2 Pd1 -83.3(5) .
N1 C5 Pd2 Pd1 87.9(4) .
C8 C7 Pd2 C5 -174.7(5) .
C6 C7 Pd2 C5 8.2(4) .
C8 C7 Pd2 O1 6.1(5) .
C6 C7 Pd2 O1 -171.0(4) .
C8 C7 Pd2 Pd1 91.3(4) .
C6 C7 Pd2 Pd1 -85.7(4) .
C1 O1 Pd2 C7 108.1(4) .
C1 O1 Pd2 O3 -70.5(4) .
C1 O1 Pd2 Pd1 10.5(4) .
C3 O3 Pd2 C5 -82.0(4) .
C3 O3 Pd2 O1 97.1(4) .
C3 O3 Pd2 Pd1 11.8(4) .
C22 Pd1 Pd2 C5 -85.3(2) .
C33 Pd1 Pd2 C5 -3.6(2) .
O4 Pd1 Pd2 C5 88.52(19) .
O2 Pd1 Pd2 C5 178.08(19) .
C22 Pd1 Pd2 C7 -5.0(2) .
C33 Pd1 Pd2 C7 76.7(2) .
O4 Pd1 Pd2 C7 168.76(18) .
O2 Pd1 Pd2 C7 -101.69(18) .
C22 Pd1 Pd2 O1 88.20(19) .
C33 Pd1 Pd2 O1 169.88(19) .
O4 Pd1 Pd2 O1 -98.03(14) .
O2 Pd1 Pd2 O1 -8.47(14) .
C22 Pd1 Pd2 O3 175.72(19) .
C33 Pd1 Pd2 O3 -102.60(19) .
O4 Pd1 Pd2 O3 -10.50(13) .
O2 Pd1 Pd2 O3 79.05(13) .
