#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306742.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_4306742
loop_
_publ_author_name
'Alen Hadzovic'
'Datong Song'
_publ_section_title
;
Syntheses, Structures, and Reactivities of Novel Palladium
β-Diiminato-Acetate Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12010
_journal_page_last               12017
_journal_paper_doi               10.1021/ic801557c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C31 H44 N2 O2 Pd'
_chemical_formula_weight         583.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.165(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.692(6)
_cell_length_b                   16.787(6)
_cell_length_c                   21.497(7)
_cell_measurement_reflns_used    46538
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.44
_cell_volume                     6348(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1233
_diffrn_reflns_av_sigmaI/netI    0.1466
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            46538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex 2'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11094
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.3034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1296
_reflns_number_gt                5071
_reflns_number_total             11094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801557c_si_001_2.cif
_cod_data_source_block           Complex_1b
_cod_database_code               4306742
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.66033(3) 0.71011(3) 0.19201(2) 0.05009(17) Uani 1 1 d . . .
Pd2 Pd 0.10538(3) 0.77441(3) 0.22111(2) 0.05317(18) Uani 1 1 d . . .
N1 N 0.5716(3) 0.6533(3) 0.1509(2) 0.0495(13) Uani 1 1 d . . .
N2 N 0.6422(3) 0.6687(3) 0.2749(2) 0.0503(13) Uani 1 1 d . . .
N3 N 0.2008(3) 0.7266(3) 0.2593(2) 0.0596(15) Uani 1 1 d . . .
N4 N 0.1298(3) 0.7490(3) 0.1366(2) 0.0539(14) Uani 1 1 d . . .
O1 O 0.7039(2) 0.7664(3) 0.11688(19) 0.0648(12) Uani 1 1 d . . .
O2 O 0.7588(2) 0.7815(2) 0.21109(19) 0.0605(12) Uani 1 1 d . . .
O3 O 0.0531(2) 0.8104(3) 0.29886(18) 0.0688(13) Uani 1 1 d . . .
O4 O -0.0024(2) 0.8299(3) 0.20566(19) 0.0663(13) Uani 1 1 d . . .
C1 C 0.4597(3) 0.5653(4) 0.1377(3) 0.072(2) Uani 1 1 d . . .
H1A H 0.4285 0.6051 0.1155 0.107 Uiso 1 1 calc R . .
H1B H 0.4297 0.5352 0.1639 0.107 Uiso 1 1 calc R . .
H1C H 0.4798 0.5303 0.1082 0.107 Uiso 1 1 calc R . .
C2 C 0.5250(3) 0.6054(4) 0.1778(3) 0.0520(17) Uani 1 1 d . . .
C3 C 0.5329(3) 0.5892(4) 0.2415(3) 0.0589(18) Uani 1 1 d . . .
H3A H 0.4981 0.5537 0.2557 0.071 Uiso 1 1 calc R . .
C4 C 0.5874(4) 0.6203(4) 0.2865(3) 0.0554(17) Uani 1 1 d . . .
C5 C 0.5829(4) 0.5930(4) 0.3535(3) 0.080(2) Uani 1 1 d . . .
H5A H 0.6329 0.5792 0.3724 0.120 Uiso 1 1 calc R . .
H5B H 0.5503 0.5474 0.3535 0.120 Uiso 1 1 calc R . .
H5C H 0.5628 0.6353 0.3769 0.120 Uiso 1 1 calc R . .
C6 C 0.5608(3) 0.6677(4) 0.0849(3) 0.0528(17) Uani 1 1 d . . .
C7 C 0.5199(4) 0.7339(4) 0.0618(3) 0.0614(19) Uani 1 1 d . A .
C8 C 0.5127(4) 0.7458(5) -0.0024(4) 0.074(2) Uani 1 1 d . . .
H8A H 0.4855 0.7898 -0.0189 0.089 Uiso 1 1 calc R . .
C9 C 0.5442(4) 0.6952(5) -0.0425(3) 0.079(2) Uani 1 1 d . . .
H9A H 0.5383 0.7045 -0.0854 0.094 Uiso 1 1 calc R . .
C10 C 0.5842(4) 0.6310(5) -0.0183(3) 0.067(2) Uani 1 1 d . . .
H10A H 0.6055 0.5965 -0.0455 0.080 Uiso 1 1 calc R . .
C11 C 0.5944(3) 0.6153(4) 0.0456(3) 0.0534(17) Uani 1 1 d . . .
C12 C 0.4838(4) 0.7921(4) 0.1035(4) 0.105(2) Uani 1 1 d D . .
H12 H 0.5037 0.7793 0.1467 0.126 Uiso 1 1 calc R A .
C13A C 0.5205(10) 0.8715(7) 0.0871(7) 0.105(2) Uani 0.50 1 d PD A -1
H13A H 0.5747 0.8677 0.0960 0.158 Uiso 0.50 1 calc PR A -1
H13B H 0.5019 0.9135 0.1117 0.158 Uiso 0.50 1 calc PR A -1
H13C H 0.5077 0.8828 0.0435 0.158 Uiso 0.50 1 calc PR A -1
C14A C 0.4019(9) 0.7959(14) 0.1018(8) 0.105(2) Uani 0.50 1 d P A -1
H14D H 0.3862 0.7693 0.1378 0.158 Uiso 0.50 1 calc PR A -1
H14E H 0.3789 0.7704 0.0645 0.158 Uiso 0.50 1 calc PR A -1
H14F H 0.3861 0.8506 0.1020 0.158 Uiso 0.50 1 calc PR A -1
C13B C 0.5279(10) 0.8690(7) 0.1223(7) 0.105(2) Uani 0.50 1 d PD A -2
H13D H 0.5799 0.8561 0.1361 0.158 Uiso 0.50 1 calc PR A -2
H13E H 0.5053 0.8948 0.1556 0.158 Uiso 0.50 1 calc PR A -2
H13F H 0.5261 0.9040 0.0869 0.158 Uiso 0.50 1 calc PR A -2
C14B C 0.4015(6) 0.8092(14) 0.0758(8) 0.105(2) Uani 0.50 1 d PD A -2
H14A H 0.4019 0.8357 0.0363 0.158 Uiso 0.50 1 calc PR A -2
H14B H 0.3772 0.8425 0.1040 0.158 Uiso 0.50 1 calc PR A -2
H14C H 0.3742 0.7599 0.0699 0.158 Uiso 0.50 1 calc PR A -2
C15 C 0.6421(4) 0.5452(4) 0.0710(3) 0.070(2) Uani 1 1 d . . .
H15A H 0.6323 0.5371 0.1146 0.084 Uiso 1 1 calc R . .
C16 C 0.7274(4) 0.5615(4) 0.0708(4) 0.110(3) Uani 1 1 d . . .
H16A H 0.7409 0.6088 0.0944 0.165 Uiso 1 1 calc R . .
H16B H 0.7389 0.5686 0.0285 0.165 Uiso 1 1 calc R . .
H16C H 0.7559 0.5172 0.0892 0.165 Uiso 1 1 calc R . .
C17 C 0.6220(4) 0.4685(4) 0.0358(4) 0.117(3) Uani 1 1 d . . .
H17A H 0.5691 0.4570 0.0371 0.176 Uiso 1 1 calc R . .
H17B H 0.6521 0.4257 0.0548 0.176 Uiso 1 1 calc R . .
H17C H 0.6323 0.4744 -0.0070 0.176 Uiso 1 1 calc R . .
C18 C 0.6956(3) 0.7001(4) 0.3236(3) 0.0485(16) Uani 1 1 d . . .
C19 C 0.6790(3) 0.7723(4) 0.3515(3) 0.0521(17) Uani 1 1 d . B .
C20 C 0.7347(4) 0.8031(4) 0.3964(3) 0.0641(19) Uani 1 1 d . . .
H20A H 0.7258 0.8510 0.4161 0.077 Uiso 1 1 calc R . .
C21 C 0.8017(4) 0.7640(5) 0.4118(3) 0.070(2) Uani 1 1 d . . .
H21A H 0.8383 0.7865 0.4409 0.084 Uiso 1 1 calc R . .
C22 C 0.8159(4) 0.6930(5) 0.3853(3) 0.071(2) Uani 1 1 d . . .
H22A H 0.8614 0.6668 0.3974 0.085 Uiso 1 1 calc R . .
C23 C 0.7640(4) 0.6589(4) 0.3407(3) 0.0586(18) Uani 1 1 d . C .
C24 C 0.6042(4) 0.8143(5) 0.3350(4) 0.0832(19) Uani 1 1 d . . .
H24A H 0.5746 0.7791 0.3052 0.100 Uiso 1 1 calc R B .
C25A C 0.5586(10) 0.8193(9) 0.3923(9) 0.0832(19) Uani 0.50 1 d P B -1
H25D H 0.5504 0.7667 0.4076 0.125 Uiso 0.50 1 calc PR B -1
H25E H 0.5105 0.8444 0.3802 0.125 Uiso 0.50 1 calc PR B -1
H25F H 0.5866 0.8501 0.4246 0.125 Uiso 0.50 1 calc PR B -1
C26A C 0.6290(9) 0.8905(12) 0.2933(10) 0.0832(19) Uani 0.50 1 d P B -1
H26D H 0.6589 0.8718 0.2616 0.125 Uiso 0.50 1 calc PR B -1
H26E H 0.6584 0.9274 0.3201 0.125 Uiso 0.50 1 calc PR B -1
H26F H 0.5842 0.9166 0.2740 0.125 Uiso 0.50 1 calc PR B -1
C25B C 0.5733(10) 0.8548(9) 0.3942(8) 0.0832(19) Uani 0.50 1 d P B -2
H25A H 0.5258 0.8807 0.3816 0.125 Uiso 0.50 1 calc PR B -2
H25B H 0.6095 0.8933 0.4119 0.125 Uiso 0.50 1 calc PR B -2
H25C H 0.5660 0.8147 0.4249 0.125 Uiso 0.50 1 calc PR B -2
C26B C 0.6013(9) 0.8855(13) 0.3011(10) 0.0832(19) Uani 0.50 1 d P B -2
H26A H 0.6222 0.8772 0.2622 0.125 Uiso 0.50 1 calc PR B -2
H26B H 0.6303 0.9256 0.3249 0.125 Uiso 0.50 1 calc PR B -2
H26C H 0.5495 0.9027 0.2928 0.125 Uiso 0.50 1 calc PR B -2
C27 C 0.7809(4) 0.5806(5) 0.3122(4) 0.0882(19) Uani 1 1 d . . .
H27A H 0.7359 0.5632 0.2850 0.106 Uiso 1 1 calc R C .
C28A C 0.8486(9) 0.5998(13) 0.2689(8) 0.0882(19) Uani 0.50 1 d P C -1
H28D H 0.8301 0.6355 0.2359 0.132 Uiso 0.50 1 calc PR C -1
H28E H 0.8652 0.5511 0.2512 0.132 Uiso 0.50 1 calc PR C -1
H28F H 0.8905 0.6240 0.2941 0.132 Uiso 0.50 1 calc PR C -1
C29A C 0.8130(11) 0.5141(13) 0.3446(7) 0.0882(19) Uani 0.50 1 d P C -1
H29D H 0.7788 0.4948 0.3729 0.132 Uiso 0.50 1 calc PR C -1
H29E H 0.8603 0.5291 0.3677 0.132 Uiso 0.50 1 calc PR C -1
H29F H 0.8220 0.4729 0.3153 0.132 Uiso 0.50 1 calc PR C -1
C28B C 0.8196(9) 0.5883(13) 0.2532(8) 0.0882(19) Uani 0.50 1 d P C -2
H28A H 0.7930 0.6267 0.2259 0.132 Uiso 0.50 1 calc PR C -2
H28B H 0.8194 0.5377 0.2325 0.132 Uiso 0.50 1 calc PR C -2
H28C H 0.8712 0.6056 0.2637 0.132 Uiso 0.50 1 calc PR C -2
C29B C 0.8187(11) 0.5245(12) 0.3704(7) 0.0882(19) Uani 0.50 1 d P C -2
H29A H 0.7823 0.5168 0.3999 0.132 Uiso 0.50 1 calc PR C -2
H29B H 0.8631 0.5503 0.3907 0.132 Uiso 0.50 1 calc PR C -2
H29C H 0.8326 0.4738 0.3544 0.132 Uiso 0.50 1 calc PR C -2
C30 C 0.7576(3) 0.7967(4) 0.1535(3) 0.0598(18) Uani 1 1 d . . .
C31 C 0.8169(3) 0.8477(4) 0.1294(3) 0.072(2) Uani 1 1 d . . .
H31A H 0.8056 0.8543 0.0850 0.108 Uiso 1 1 calc R . .
H31B H 0.8657 0.8228 0.1382 0.108 Uiso 1 1 calc R . .
H31C H 0.8175 0.8988 0.1494 0.108 Uiso 1 1 calc R . .
C32 C 0.3259(4) 0.6600(5) 0.2671(3) 0.099(3) Uani 1 1 d . . .
H32A H 0.3330 0.6849 0.3075 0.149 Uiso 1 1 calc R . .
H32B H 0.3694 0.6701 0.2452 0.149 Uiso 1 1 calc R . .
H32C H 0.3200 0.6036 0.2722 0.149 Uiso 1 1 calc R . .
C33 C 0.2543(4) 0.6942(4) 0.2294(3) 0.068(2) Uani 1 1 d . . .
C34 C 0.2502(4) 0.6862(4) 0.1651(3) 0.075(2) Uani 1 1 d . . .
H34A H 0.2909 0.6610 0.1493 0.090 Uiso 1 1 calc R . .
C35 C 0.1922(4) 0.7118(4) 0.1222(3) 0.0648(19) Uani 1 1 d . . .
C36 C 0.1994(4) 0.6955(5) 0.0533(3) 0.094(3) Uani 1 1 d . . .
H36A H 0.1566 0.6647 0.0358 0.141 Uiso 1 1 calc R . .
H36B H 0.2454 0.6664 0.0496 0.141 Uiso 1 1 calc R . .
H36C H 0.2008 0.7451 0.0313 0.141 Uiso 1 1 calc R . .
C37 C 0.2082(4) 0.7280(5) 0.3262(3) 0.065(2) Uani 1 1 d . . .
C38 C 0.2441(4) 0.7913(5) 0.3581(4) 0.076(2) Uani 1 1 d . D .
C39 C 0.2528(5) 0.7894(6) 0.4235(4) 0.103(3) Uani 1 1 d . . .
H39A H 0.2776 0.8307 0.4462 0.124 Uiso 1 1 calc R . .
C40 C 0.2243(6) 0.7259(8) 0.4539(4) 0.120(5) Uani 1 1 d . . .
H40A H 0.2304 0.7245 0.4974 0.144 Uiso 1 1 calc R . .
C41 C 0.1880(5) 0.6659(7) 0.4221(5) 0.115(4) Uani 1 1 d . . .
H41A H 0.1692 0.6240 0.4441 0.137 Uiso 1 1 calc R . .
C42 C 0.1780(4) 0.6650(6) 0.3574(4) 0.083(2) Uani 1 1 d . E .
C43 C 0.2736(5) 0.8620(6) 0.3238(5) 0.114(2) Uani 1 1 d . . .
H43A H 0.2573 0.8527 0.2793 0.136 Uiso 1 1 calc R D .
C44A C 0.3600(9) 0.8666(11) 0.3290(8) 0.114(2) Uani 0.50 1 d P D -1
H44A H 0.3751 0.9126 0.3069 0.171 Uiso 0.50 1 calc PR D -1
H44B H 0.3797 0.8194 0.3113 0.171 Uiso 0.50 1 calc PR D -1
H44C H 0.3797 0.8706 0.3723 0.171 Uiso 0.50 1 calc PR D -1
C45A C 0.2350(10) 0.9397(14) 0.3403(11) 0.114(2) Uani 0.50 1 d P D -1
H45A H 0.1811 0.9350 0.3301 0.171 Uiso 0.50 1 calc PR D -1
H45B H 0.2538 0.9828 0.3169 0.171 Uiso 0.50 1 calc PR D -1
H45C H 0.2461 0.9500 0.3842 0.171 Uiso 0.50 1 calc PR D -1
C46 C 0.1348(5) 0.5982(6) 0.3234(4) 0.122(3) Uani 1 1 d . . .
H46A H 0.1240 0.6157 0.2798 0.146 Uiso 1 1 calc R E .
C47A C 0.0510(10) 0.5948(14) 0.3524(8) 0.122(3) Uani 0.50 1 d P E -1
H47A H 0.0262 0.6455 0.3466 0.183 Uiso 0.50 1 calc PR E -1
H47B H 0.0589 0.5825 0.3962 0.183 Uiso 0.50 1 calc PR E -1
H47C H 0.0198 0.5544 0.3310 0.183 Uiso 0.50 1 calc PR E -1
C48A C 0.1657(13) 0.5215(16) 0.3210(9) 0.122(3) Uani 0.50 1 d P E -1
H48A H 0.2176 0.5253 0.3120 0.183 Uiso 0.50 1 calc PR E -1
H48B H 0.1370 0.4913 0.2887 0.183 Uiso 0.50 1 calc PR E -1
H48C H 0.1638 0.4955 0.3605 0.183 Uiso 0.50 1 calc PR E -1
C48B C 0.1676(13) 0.5085(15) 0.3493(10) 0.122(3) Uani 0.50 1 d P E -2
H48D H 0.2177 0.5003 0.3370 0.183 Uiso 0.50 1 calc PR E -2
H48E H 0.1343 0.4675 0.3315 0.183 Uiso 0.50 1 calc PR E -2
H48F H 0.1697 0.5068 0.3941 0.183 Uiso 0.50 1 calc PR E -2
C45B C 0.2124(10) 0.9302(14) 0.3208(11) 0.114(2) Uani 0.50 1 d P D -2
H45D H 0.1649 0.9105 0.3009 0.171 Uiso 0.50 1 calc PR D -2
H45E H 0.2290 0.9742 0.2972 0.171 Uiso 0.50 1 calc PR D -2
H45F H 0.2060 0.9475 0.3625 0.171 Uiso 0.50 1 calc PR D -2
C44B C 0.3505(9) 0.8977(11) 0.3571(9) 0.114(2) Uani 0.50 1 d P D -2
H44D H 0.3875 0.8561 0.3641 0.171 Uiso 0.50 1 calc PR D -2
H44E H 0.3413 0.9208 0.3965 0.171 Uiso 0.50 1 calc PR D -2
H44F H 0.3691 0.9380 0.3310 0.171 Uiso 0.50 1 calc PR D -2
C47B C 0.0501(11) 0.6025(14) 0.3181(8) 0.122(3) Uani 0.50 1 d P E -2
H47D H 0.0299 0.5928 0.2755 0.183 Uiso 0.50 1 calc PR E -2
H47E H 0.0349 0.6544 0.3306 0.183 Uiso 0.50 1 calc PR E -2
H47F H 0.0312 0.5630 0.3447 0.183 Uiso 0.50 1 calc PR E -2
C49 C 0.0698(3) 0.7716(4) 0.0888(3) 0.0514(17) Uani 1 1 d . . .
C50 C 0.0734(3) 0.8476(4) 0.0619(3) 0.0556(17) Uani 1 1 d . F .
C51 C 0.0144(4) 0.8680(4) 0.0168(3) 0.072(2) Uani 1 1 d . . .
H51A H 0.0152 0.9174 -0.0027 0.086 Uiso 1 1 calc R . .
C52 C -0.0452(4) 0.8170(6) 0.0003(3) 0.083(2) Uani 1 1 d . . .
H52A H -0.0841 0.8322 -0.0299 0.099 Uiso 1 1 calc R . .
C53 C -0.0475(4) 0.7447(5) 0.0277(4) 0.076(2) Uani 1 1 d . . .
H53A H -0.0884 0.7110 0.0165 0.092 Uiso 1 1 calc R . .
C54 C 0.0103(4) 0.7202(4) 0.0724(3) 0.0622(18) Uani 1 1 d . G .
C55 C 0.1366(4) 0.9047(4) 0.0802(3) 0.0774(17) Uani 1 1 d . . .
H55A H 0.1798 0.8756 0.1016 0.093 Uiso 1 1 calc R F .
C56A C 0.1634(9) 0.9522(10) 0.0252(8) 0.0774(17) Uani 0.50 1 d P F -1
H56A H 0.1847 0.9163 -0.0030 0.116 Uiso 0.50 1 calc PR F -1
H56B H 0.2012 0.9902 0.0409 0.116 Uiso 0.50 1 calc PR F -1
H56C H 0.1209 0.9796 0.0033 0.116 Uiso 0.50 1 calc PR F -1
C57A C 0.1216(8) 0.9696(13) 0.1151(10) 0.0774(17) Uani 0.50 1 d P F -1
H57A H 0.0981 0.9527 0.1511 0.116 Uiso 0.50 1 calc PR F -1
H57B H 0.0879 1.0049 0.0903 0.116 Uiso 0.50 1 calc PR F -1
H57C H 0.1682 0.9969 0.1284 0.116 Uiso 0.50 1 calc PR F -1
C56B C 0.1841(9) 0.9219(10) 0.0234(8) 0.0774(17) Uani 0.50 1 d P F -2
H56D H 0.2035 0.8727 0.0089 0.116 Uiso 0.50 1 calc PR F -2
H56E H 0.2257 0.9568 0.0369 0.116 Uiso 0.50 1 calc PR F -2
H56F H 0.1520 0.9467 -0.0099 0.116 Uiso 0.50 1 calc PR F -2
C57B C 0.0934(8) 0.9755(12) 0.1184(10) 0.0774(17) Uani 0.50 1 d P F -2
H57D H 0.0731 0.9524 0.1539 0.116 Uiso 0.50 1 calc PR F -2
H57E H 0.0529 0.9985 0.0908 0.116 Uiso 0.50 1 calc PR F -2
H57F H 0.1295 1.0161 0.1322 0.116 Uiso 0.50 1 calc PR F -2
C58 C 0.0063(5) 0.6399(5) 0.1034(4) 0.100(2) Uani 1 1 d D . .
H58 H 0.0571 0.6275 0.1240 0.120 Uiso 1 1 calc R G .
C59A C -0.0478(8) 0.6356(10) 0.1513(7) 0.100(2) Uani 0.60 1 d P G -1
H59D H -0.0353 0.6759 0.1824 0.149 Uiso 0.60 1 calc PR G -1
H59E H -0.0446 0.5841 0.1707 0.149 Uiso 0.60 1 calc PR G -1
H59F H -0.0985 0.6442 0.1318 0.149 Uiso 0.60 1 calc PR G -1
C60A C -0.0160(7) 0.5722(8) 0.0534(6) 0.100(2) Uani 0.60 1 d P G -1
H60A H 0.0119 0.5797 0.0179 0.149 Uiso 0.60 1 calc PR G -1
H60B H -0.0695 0.5749 0.0402 0.149 Uiso 0.60 1 calc PR G -1
H60C H -0.0039 0.5211 0.0718 0.149 Uiso 0.60 1 calc PR G -1
C59B C -0.0754(11) 0.6242(14) 0.1236(10) 0.100(2) Uani 0.40 1 d P G -2
H59A H -0.0852 0.6614 0.1557 0.149 Uiso 0.40 1 calc PR G -2
H59B H -0.0780 0.5709 0.1393 0.149 Uiso 0.40 1 calc PR G -2
H59C H -0.1126 0.6309 0.0881 0.149 Uiso 0.40 1 calc PR G -2
C60B C 0.0343(10) 0.5707(9) 0.0648(9) 0.100(2) Uani 0.40 1 d PD G -2
H60D H 0.0874 0.5616 0.0771 0.149 Uiso 0.40 1 calc PR G -2
H60E H 0.0269 0.5839 0.0212 0.149 Uiso 0.40 1 calc PR G -2
H60F H 0.0062 0.5233 0.0722 0.149 Uiso 0.40 1 calc PR G -2
C61 C -0.0043(4) 0.8339(4) 0.2642(3) 0.0587(18) Uani 1 1 d . . .
C62 C -0.0729(3) 0.8666(4) 0.2911(3) 0.076(2) Uani 1 1 d . . .
H62A H -0.0852 0.9181 0.2733 0.114 Uiso 1 1 calc R . .
H62B H -0.0621 0.8716 0.3357 0.114 Uiso 1 1 calc R . .
H62C H -0.1151 0.8312 0.2816 0.114 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
N1 Pd1 N2 92.0(2) . . ?
N1 Pd1 O1 102.42(19) . . ?
N2 Pd1 O1 165.51(18) . . ?
N1 Pd1 O2 164.35(19) . . ?
N2 Pd1 O2 103.62(18) . . ?
O1 Pd1 O2 61.93(15) . . ?
N1 Pd1 C30 133.5(2) . . ?
N2 Pd1 C30 134.4(2) . . ?
O1 Pd1 C30 31.10(18) . . ?
O2 Pd1 C30 30.83(17) . . ?
N4 Pd2 N3 91.9(2) . . ?
N4 Pd2 O3 165.37(18) . . ?
N3 Pd2 O3 102.64(19) . . ?
N4 Pd2 O4 103.58(18) . . ?
N3 Pd2 O4 164.49(19) . . ?
O3 Pd2 O4 61.87(15) . . ?
N4 Pd2 C61 134.6(2) . . ?
N3 Pd2 C61 133.4(2) . . ?
O3 Pd2 C61 30.84(17) . . ?
O4 Pd2 C61 31.06(17) . . ?
C2 N1 C6 120.8(5) . . ?
C2 N1 Pd1 126.9(4) . . ?
C6 N1 Pd1 112.2(4) . . ?
C4 N2 C18 122.1(5) . . ?
C4 N2 Pd1 126.0(4) . . ?
C18 N2 Pd1 111.8(4) . . ?
C33 N3 C37 120.3(5) . . ?
C33 N3 Pd2 126.5(4) . . ?
C37 N3 Pd2 113.2(4) . . ?
C35 N4 C49 121.5(5) . . ?
C35 N4 Pd2 125.9(4) . . ?
C49 N4 Pd2 112.5(4) . . ?
C30 O1 Pd1 90.9(4) . . ?
C30 O2 Pd1 89.9(4) . . ?
C61 O3 Pd2 90.9(4) . . ?
C61 O4 Pd2 89.2(4) . . ?
N1 C2 C3 123.2(6) . . ?
N1 C2 C1 119.2(6) . . ?
C3 C2 C1 117.6(6) . . ?
C2 C3 C4 126.9(6) . . ?
N2 C4 C3 124.9(6) . . ?
N2 C4 C5 118.9(6) . . ?
C3 C4 C5 116.2(6) . . ?
C7 C6 C11 121.9(6) . . ?
C7 C6 N1 119.9(6) . . ?
C11 C6 N1 118.2(6) . . ?
C8 C7 C6 117.3(7) . . ?
C8 C7 C12 119.9(7) . . ?
C6 C7 C12 122.8(7) . . ?
C9 C8 C7 122.5(7) . . ?
C10 C9 C8 118.7(7) . . ?
C9 C10 C11 122.2(7) . . ?
C10 C11 C6 117.4(6) . . ?
C10 C11 C15 120.8(7) . . ?
C6 C11 C15 121.8(6) . . ?
C14A C12 C7 119.9(10) . . ?
C7 C12 C13B 117.5(9) . . ?
C14A C12 C13A 113.6(12) . . ?
C7 C12 C13A 102.0(9) . . ?
C7 C12 C14B 109.4(10) . . ?
C13B C12 C14B 112.1(12) . . ?
C11 C15 C17 112.8(6) . . ?
C11 C15 C16 111.7(6) . . ?
C17 C15 C16 109.1(6) . . ?
C19 C18 C23 121.9(6) . . ?
C19 C18 N2 118.7(6) . . ?
C23 C18 N2 119.4(6) . . ?
C18 C19 C20 116.8(6) . . ?
C18 C19 C24 121.6(6) . . ?
C20 C19 C24 121.6(6) . . ?
C21 C20 C19 121.2(6) . . ?
C22 C21 C20 121.1(6) . . ?
C21 C22 C23 121.2(7) . . ?
C22 C23 C18 117.8(6) . . ?
C22 C23 C27 120.2(7) . . ?
C18 C23 C27 121.9(6) . . ?
C26B C24 C19 120.2(9) . . ?
C19 C24 C25A 111.1(9) . . ?
C26B C24 C25B 93.2(11) . . ?
C19 C24 C25B 112.4(9) . . ?
C19 C24 C26A 102.2(7) . . ?
C25A C24 C26A 125.7(10) . . ?
C29A C27 C23 125.7(9) . . ?
C23 C27 C28B 113.4(10) . . ?
C29A C27 C28A 99.1(12) . . ?
C23 C27 C28A 104.6(9) . . ?
C23 C27 C29B 105.9(8) . . ?
C28B C27 C29B 120.2(11) . . ?
O2 C30 O1 117.3(6) . . ?
O2 C30 C31 121.3(6) . . ?
O1 C30 C31 121.4(6) . . ?
O2 C30 Pd1 59.3(3) . . ?
O1 C30 Pd1 58.0(3) . . ?
C31 C30 Pd1 178.8(5) . . ?
N3 C33 C34 124.4(6) . . ?
N3 C33 C32 119.4(6) . . ?
C34 C33 C32 116.2(6) . . ?
C35 C34 C33 126.5(6) . . ?
N4 C35 C34 124.7(6) . . ?
N4 C35 C36 117.9(6) . . ?
C34 C35 C36 117.4(6) . . ?
C38 C37 C42 121.8(7) . . ?
C38 C37 N3 119.8(7) . . ?
C42 C37 N3 118.3(7) . . ?
C37 C38 C39 118.3(8) . . ?
C37 C38 C43 121.6(7) . . ?
C39 C38 C43 120.0(9) . . ?
C40 C39 C38 119.4(9) . . ?
C41 C40 C39 121.4(10) . . ?
C40 C41 C42 121.5(10) . . ?
C41 C42 C37 117.5(9) . . ?
C41 C42 C46 120.1(9) . . ?
C37 C42 C46 122.4(8) . . ?
C38 C43 C44A 113.4(10) . . ?
C38 C43 C45A 111.6(12) . . ?
C44A C43 C45A 114.1(11) . . ?
C38 C43 C45B 108.5(11) . . ?
C38 C43 C44B 113.5(11) . . ?
C45B C43 C44B 107.2(11) . . ?
C48A C46 C42 121.5(12) . . ?
C47B C46 C42 117.1(12) . . ?
C48A C46 C47A 110.5(14) . . ?
C42 C46 C47A 105.6(12) . . ?
C47B C46 C48B 112.1(12) . . ?
C42 C46 C48B 111.5(11) . . ?
C54 C49 C50 122.1(6) . . ?
C54 C49 N4 120.0(6) . . ?
C50 C49 N4 117.9(6) . . ?
C51 C50 C49 116.5(6) . . ?
C51 C50 C55 120.7(7) . . ?
C49 C50 C55 122.8(6) . . ?
C52 C51 C50 121.7(7) . . ?
C53 C52 C51 120.3(7) . . ?
C52 C53 C54 120.9(7) . . ?
C49 C54 C53 118.5(7) . . ?
C49 C54 C58 121.2(6) . . ?
C53 C54 C58 120.3(7) . . ?
C57A C55 C50 118.3(9) . . ?
C57A C55 C56A 95.9(11) . . ?
C50 C55 C56A 114.4(9) . . ?
C50 C55 C56B 111.1(9) . . ?
C50 C55 C57B 102.5(8) . . ?
C56B C55 C57B 123.9(10) . . ?
C59A C58 C54 114.5(9) . . ?
C54 C58 C60B 113.8(10) . . ?
C54 C58 C59B 111.0(11) . . ?
C60B C58 C59B 112.4(12) . . ?
C59A C58 C60A 107.7(8) . . ?
C54 C58 C60A 111.2(8) . . ?
O3 C61 O4 117.9(6) . . ?
O3 C61 C62 121.4(6) . . ?
O4 C61 C62 120.7(6) . . ?
O3 C61 Pd2 58.3(3) . . ?
O4 C61 Pd2 59.7(3) . . ?
C62 C61 Pd2 177.4(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 1.965(5) . ?
Pd1 N2 1.970(5) . ?
Pd1 O1 2.089(4) . ?
Pd1 O2 2.118(4) . ?
Pd1 C30 2.462(6) . ?
Pd2 N4 1.960(5) . ?
Pd2 N3 1.967(5) . ?
Pd2 O3 2.085(4) . ?
Pd2 O4 2.116(4) . ?
Pd2 C61 2.450(6) . ?
N1 C2 1.328(7) . ?
N1 C6 1.432(7) . ?
N2 C4 1.309(7) . ?
N2 C18 1.434(7) . ?
N3 C33 1.316(7) . ?
N3 C37 1.432(8) . ?
N4 C35 1.332(7) . ?
N4 C49 1.445(7) . ?
O1 C30 1.272(7) . ?
O2 C30 1.262(7) . ?
O3 C61 1.256(7) . ?
O4 C61 1.265(7) . ?
C1 C2 1.523(7) . ?
C2 C3 1.388(8) . ?
C3 C4 1.392(8) . ?
C4 C5 1.522(8) . ?
C6 C7 1.389(8) . ?
C6 C11 1.396(8) . ?
C7 C8 1.386(9) . ?
C7 C12 1.512(9) . ?
C8 C9 1.371(9) . ?
C9 C10 1.362(9) . ?
C10 C11 1.391(8) . ?
C11 C15 1.516(8) . ?
C12 C14A 1.449(18) . ?
C12 C13B 1.5398(11) . ?
C12 C13A 1.5403(11) . ?
C12 C14B 1.5405(11) . ?
C15 C17 1.517(8) . ?
C15 C16 1.534(8) . ?
C18 C19 1.398(8) . ?
C18 C23 1.409(8) . ?
C19 C20 1.402(8) . ?
C19 C24 1.508(8) . ?
C20 C21 1.364(8) . ?
C21 C22 1.357(8) . ?
C22 C23 1.377(8) . ?
C23 C27 1.495(9) . ?
C24 C26B 1.40(2) . ?
C24 C25A 1.544(18) . ?
C24 C25B 1.589(18) . ?
C24 C26A 1.65(2) . ?
C27 C29A 1.40(2) . ?
C27 C28B 1.510(19) . ?
C27 C28A 1.626(19) . ?
C27 C29B 1.648(19) . ?
C30 C31 1.490(8) . ?
C32 C33 1.540(8) . ?
C33 C34 1.383(8) . ?
C34 C35 1.374(8) . ?
C35 C36 1.524(8) . ?
C37 C38 1.382(9) . ?
C37 C42 1.388(10) . ?
C38 C39 1.399(10) . ?
C38 C43 1.518(10) . ?
C39 C40 1.374(12) . ?
C40 C41 1.341(12) . ?
C41 C42 1.384(10) . ?
C42 C46 1.503(11) . ?
C43 C44A 1.523(16) . ?
C43 C45A 1.53(2) . ?
C43 C45B 1.57(2) . ?
C43 C44B 1.586(17) . ?
C46 C48A 1.40(3) . ?
C46 C47B 1.491(19) . ?
C46 C47A 1.669(19) . ?
C46 C48B 1.69(2) . ?
C49 C54 1.378(8) . ?
C49 C50 1.405(8) . ?
C50 C51 1.390(8) . ?
C50 C55 1.492(8) . ?
C51 C52 1.375(9) . ?
C52 C53 1.350(9) . ?
C53 C54 1.389(9) . ?
C54 C58 1.508(9) . ?
C55 C57A 1.36(2) . ?
C55 C56A 1.542(18) . ?
C55 C56B 1.581(16) . ?
C55 C57B 1.673(19) . ?
C58 C59A 1.481(14) . ?
C58 C60B 1.5398(11) . ?
C58 C59B 1.57(2) . ?
C58 C60A 1.584(13) . ?
C61 C62 1.504(7) . ?
