#------------------------------------------------------------------------------
#$Date: 2023-08-30 01:56:13 +0300 (Wed, 30 Aug 2023) $
#$Revision: 285899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/38/7713822.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_7713822
loop_
_publ_author_name
'Carbonel, Halen'
'Mikulski, Timothy D.'
'Nugraha, Kahargyan'
'Johnston, James'
'Wang, Yichun'
'Brown, Seth N.'
_publ_section_title
;
 Optically active bis(aminophenols) and their metal complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02436A
_journal_year                    2023
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C46 H56 N2 O6 Pd, 0.25(C H4 O)'
_chemical_formula_sum            'C46.25 H57 N2 O6.25 Pd'
_chemical_formula_weight         847.34
_chemical_name_common            '(C,R,R)-(Bdan)Pd . 0.25 CH3OH'
_chemical_name_systematic
'(C,R,R)-[2,3-butanediyl-di-2-(2-oxy-3,5-di-tert-butylphenyl-imino)benzoate]palladium hemidemimethanol solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-07-14 deposited with the CCDC.	2023-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.7503(5)
_cell_length_b                   19.4021(6)
_cell_length_c                   31.1892(11)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      2.17
_cell_volume                     8925.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            287291
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         1.306
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.8576
_exptl_absorpt_correction_T_min  0.7721
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. 
& Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3556
_exptl_crystal_recrystallization_method
'Crystals deposited from a solution of the crude reactionmixture in methanol.'
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   0.8576
_exptl_transmission_factor_min   0.7721
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
; 
 Flack x determined using 8077 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.020(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1422
_refine_ls_number_reflns         22201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0197P)²+5.6145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0693
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                19585
_reflns_number_total             22201
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02436a2.cif
_cod_data_source_block           bdanpd
_cod_database_code               7713822
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.44871(2) -0.07567(2) -0.02939(2) 0.01294(6) Uani 1 1 d . . . . .
Pd2 Pd -0.13158(2) -0.21630(2) -0.33519(2) 0.01367(6) Uani 1 1 d . . . . .
O1 O -0.43484(18) 0.02494(13) -0.01692(8) 0.0175(6) Uani 1 1 d . . . . .
N1 N -0.3224(2) -0.07680(17) -0.01011(9) 0.0133(6) Uani 1 1 d . . . . .
O2 O -0.45267(19) -0.17481(13) -0.04319(9) 0.0173(6) Uani 1 1 d . . . . .
N2 N -0.5670(2) -0.07722(18) -0.05985(10) 0.0165(6) Uani 1 1 d . . . . .
C1 C -0.2851(3) 0.0504(2) -0.11701(15) 0.0210(9) Uani 1 1 d . . . . .
C2 C -0.2986(3) -0.0226(2) -0.13276(13) 0.0179(8) Uani 1 1 d . . . . .
C3 C -0.3904(3) -0.0379(2) -0.15207(12) 0.0160(8) Uani 1 1 d . . . . .
C4 C -0.4018(3) -0.1121(2) -0.16589(17) 0.0219(9) Uani 1 1 d . . . . .
O5 O -0.26293(18) -0.22433(14) -0.32150(9) 0.0180(6) Uani 1 1 d . . . . .
N5 N -0.1320(2) -0.31135(15) -0.31431(11) 0.0170(7) Uani 1 1 d . . . . .
O6 O -0.00028(17) -0.20960(14) -0.34816(8) 0.0169(6) Uani 1 1 d . . . . .
N6 N -0.1272(2) -0.11794(16) -0.35062(10) 0.0144(6) Uani 1 1 d . . . . .
C5 C -0.1862(4) -0.2154(3) -0.20044(17) 0.0313(10) Uani 1 1 d . . . . .
C6 C -0.0900(3) -0.1954(2) -0.21101(14) 0.0243(10) Uani 1 1 d . . . . .
C7 C -0.0767(3) -0.1213(2) -0.22514(14) 0.0226(9) Uani 1 1 d . . . . .
C8 C 0.0204(4) -0.1016(3) -0.2343(2) 0.0370(12) Uani 1 1 d . . . . .
O10 O -0.1391(2) -0.08307(17) -0.10975(10) 0.0312(7) Uani 1 1 d . . . . .
O11 O -0.28772(17) -0.06952(14) -0.09638(8) 0.0175(6) Uani 1 1 d . . . . .
C11 C -0.3505(3) 0.04145(19) -0.00754(12) 0.0142(8) Uani 1 1 d . . . . .
C12 C -0.2857(3) -0.01338(19) -0.00487(12) 0.0132(8) Uani 1 1 d . . . . .
C13 C -0.1923(3) 0.00027(19) 0.00098(13) 0.0153(8) Uani 1 1 d . . . . .
C14 C -0.1631(3) 0.0672(2) 0.00444(12) 0.0160(8) Uani 1 1 d . . . . .
C15 C -0.2287(3) 0.1209(2) 0.00311(13) 0.0182(8) Uani 1 1 d . . . . .
C16 C -0.3209(3) 0.11139(19) -0.00195(12) 0.0156(8) Uani 1 1 d . . . . .
C17 C -0.3883(3) 0.1713(2) -0.00295(13) 0.0195(9) Uani 1 1 d . . . . .
C18 C -0.0621(3) 0.08639(19) 0.00770(13) 0.0195(8) Uani 1 1 d . . . . .
O20 O -0.48646(19) 0.08205(15) -0.14574(9) 0.0259(7) Uani 1 1 d . . . . .
O21 O -0.46335(18) -0.02551(14) -0.12141(8) 0.0174(6) Uani 1 1 d . . . . .
C21 C -0.5191(2) -0.1911(2) -0.06906(12) 0.0149(8) Uani 1 1 d . . . . .
C22 C -0.5841(2) -0.1388(2) -0.07918(13) 0.0159(8) Uani 1 1 d . . . . .
C23 C -0.6568(3) -0.1529(2) -0.10776(14) 0.0205(9) Uani 1 1 d . . . . .
C24 C -0.6657(3) -0.2172(2) -0.12499(13) 0.0244(9) Uani 1 1 d . . . . .
C25 C -0.6000(3) -0.2683(2) -0.11484(14) 0.0225(9) Uani 1 1 d . . . . .
C26 C -0.5272(3) -0.2579(2) -0.08808(13) 0.0167(8) Uani 1 1 d . . . . .
C27 C -0.4543(3) -0.3124(2) -0.07907(14) 0.0221(9) Uani 1 1 d . . . . .
C28 C -0.7444(4) -0.2359(3) -0.15516(16) 0.0378(13) Uani 1 1 d . . . . .
C30 C -0.2050(3) -0.0945(2) -0.08816(13) 0.0179(8) Uani 1 1 d . . . . .
C31 C -0.2063(3) -0.14269(19) -0.05078(13) 0.0146(8) Uani 1 1 d . . . . .
C32 C -0.2651(3) -0.13544(19) -0.01539(12) 0.0149(8) Uani 1 1 d . . . . .
C33 C -0.2682(3) -0.1868(2) 0.01584(14) 0.0204(9) Uani 1 1 d . . . . .
C34 C -0.2107(3) -0.2434(2) 0.01287(15) 0.0242(10) Uani 1 1 d . . . . .
C35 C -0.1501(3) -0.2490(2) -0.02026(15) 0.0233(10) Uani 1 1 d . . . . .
C36 C -0.1480(3) -0.1996(2) -0.05203(14) 0.0202(9) Uani 1 1 d . . . . .
C40 C -0.5096(3) 0.0339(2) -0.12360(13) 0.0178(8) Uani 1 1 d . . . . .
C41 C -0.5936(3) 0.0339(2) -0.09724(13) 0.0170(8) Uani 1 1 d . . . . .
C42 C -0.6214(3) -0.0182(2) -0.06913(13) 0.0180(8) Uani 1 1 d . . . . .
C43 C -0.7052(3) -0.0124(2) -0.04787(15) 0.0270(10) Uani 1 1 d . . . . .
C44 C -0.7602(3) 0.0441(3) -0.05533(18) 0.0356(12) Uani 1 1 d . . . . .
C45 C -0.7327(3) 0.0960(3) -0.08240(17) 0.0321(11) Uani 1 1 d . . . . .
C46 C -0.6507(3) 0.0908(2) -0.10353(15) 0.0255(10) Uani 1 1 d . . . . .
O50 O 0.0068(3) -0.31129(18) -0.19892(12) 0.0445(10) Uani 1 1 d . . . . .
O51 O -0.0580(2) -0.23982(15) -0.24581(9) 0.0293(7) Uani 1 1 d . . . . .
C51 C -0.2848(2) -0.2849(2) -0.30563(12) 0.0163(7) Uani 1 1 d . . . . .
C52 C -0.2133(3) -0.3336(2) -0.29968(13) 0.0158(8) Uani 1 1 d . . . . .
C53 C -0.2297(3) -0.3983(2) -0.28005(14) 0.0173(8) Uani 1 1 d . . . . .
C54 C -0.3159(3) -0.4154(2) -0.26800(12) 0.0182(8) Uani 1 1 d . . . . .
C55 C -0.3871(3) -0.3667(2) -0.27595(14) 0.0187(9) Uani 1 1 d . . . . .
C56 C -0.3748(3) -0.30233(19) -0.29377(12) 0.0182(8) Uani 1 1 d . . . . .
C57 C -0.4531(3) -0.2515(2) -0.30096(14) 0.0216(9) Uani 1 1 d . . . . .
C58 C -0.3396(3) -0.4848(2) -0.24729(14) 0.0229(9) Uani 1 1 d . . . . .
O60 O -0.24273(19) -0.05913(15) -0.23096(9) 0.0216(7) Uani 1 1 d . . . . .
O61 O -0.1257(2) -0.10838(14) -0.26529(8) 0.0200(6) Uani 1 1 d . . . . .
C61 C 0.0243(3) -0.1476(2) -0.35928(12) 0.0145(8) Uani 1 1 d . . . . .
C62 C -0.0438(3) -0.09468(18) -0.36065(12) 0.0148(8) Uani 1 1 d . . . . .
C63 C -0.0208(3) -0.0261(2) -0.37168(13) 0.0161(8) Uani 1 1 d . . . . .
C64 C 0.0669(3) -0.0103(2) -0.38237(13) 0.0176(8) Uani 1 1 d . . . . .
C65 C 0.1330(3) -0.0631(2) -0.38027(13) 0.0190(8) Uani 1 1 d . . . . .
C66 C 0.1169(3) -0.1310(2) -0.36939(12) 0.0166(8) Uani 1 1 d . . . . .
C67 C 0.1901(3) -0.1871(2) -0.36833(14) 0.0207(9) Uani 1 1 d . . . . .
C68 C 0.0956(3) 0.0625(2) -0.39639(14) 0.0233(9) Uani 1 1 d . . . . .
C70 C -0.0153(3) -0.2976(2) -0.23486(14) 0.0223(9) Uani 1 1 d . . . . .
C71 C 0.0036(3) -0.3444(2) -0.27211(14) 0.0191(9) Uani 1 1 d . . . . .
C72 C -0.0517(3) -0.35191(19) -0.30841(13) 0.0179(8) Uani 1 1 d . . . . .
C73 C -0.0282(3) -0.3989(2) -0.34017(15) 0.0259(10) Uani 1 1 d . . . . .
C74 C 0.0492(3) -0.4388(2) -0.33639(16) 0.0310(10) Uani 1 1 d . . . . .
C75 C 0.1044(3) -0.4312(2) -0.30093(17) 0.0307(11) Uani 1 1 d . . . . .
C76 C 0.0817(3) -0.3853(2) -0.26895(16) 0.0256(10) Uani 1 1 d . . . . .
C80 C -0.2046(2) -0.0747(2) -0.26389(12) 0.0157(7) Uani 1 1 d . . . . .
C81 C -0.2400(3) -0.05506(19) -0.30707(12) 0.0138(8) Uani 1 1 d . . . . .
C82 C -0.2020(2) -0.0724(2) -0.34676(11) 0.0150(7) Uani 1 1 d . . . . .
C83 C -0.2408(3) -0.0467(2) -0.38454(14) 0.0209(9) Uani 1 1 d . . . . .
C84 C -0.3160(3) -0.0044(2) -0.38288(14) 0.0249(10) Uani 1 1 d . . . . .
C85 C -0.3558(3) 0.0115(2) -0.34373(14) 0.0279(10) Uani 1 1 d . . . . .
C86 C -0.3175(3) -0.0137(2) -0.30650(14) 0.0207(9) Uani 1 1 d . . . . .
C171 C -0.3409(4) 0.2404(2) 0.0057(2) 0.0321(12) Uani 1 1 d . . . . .
C172 C -0.4336(3) 0.1756(2) -0.04720(15) 0.0264(10) Uani 1 1 d . . . . .
C173 C -0.4596(4) 0.1610(2) 0.03225(17) 0.0319(11) Uani 1 1 d . . . . .
C181 C -0.0346(3) 0.1219(3) -0.03406(17) 0.0308(10) Uani 1 1 d . . . . .
C182 C -0.0453(4) 0.1345(3) 0.04580(16) 0.0316(10) Uani 1 1 d . . . . .
C183 C -0.0022(3) 0.0225(2) 0.01355(19) 0.0291(11) Uani 1 1 d . . . . .
C271 C -0.4501(4) -0.3291(2) -0.03088(16) 0.0272(9) Uani 1 1 d . . . . .
C272 C -0.4743(3) -0.3793(2) -0.10311(18) 0.0298(11) Uani 1 1 d . . . . .
C273 C -0.3612(3) -0.2863(3) -0.09418(17) 0.0291(10) Uani 1 1 d . . . . .
C281 C -0.7959(9) -0.1777(6) -0.1703(5) 0.085(5) Uani 0.564(6) 1 d . . P A 1
H28A H -0.7544 -0.1418 -0.1804 0.127 Uiso 0.564(6) 1 calc R U P A 1
H28B H -0.8329 -0.1594 -0.1468 0.127 Uiso 0.564(6) 1 calc R U P A 1
H28C H -0.8355 -0.1922 -0.1938 0.127 Uiso 0.564(6) 1 calc R U P A 1
C282 C -0.6946(7) -0.2658(7) -0.1991(3) 0.058(3) Uani 0.564(6) 1 d . . P A 1
H28D H -0.6576 -0.3061 -0.1918 0.087 Uiso 0.564(6) 1 calc R U P A 1
H28E H -0.6559 -0.2299 -0.2114 0.087 Uiso 0.564(6) 1 calc R U P A 1
H28F H -0.7410 -0.2792 -0.2200 0.087 Uiso 0.564(6) 1 calc R U P A 1
C283 C -0.7959(8) -0.2955(8) -0.1379(4) 0.051(3) Uani 0.564(6) 1 d . . P A 1
H28G H -0.7535 -0.3317 -0.1291 0.077 Uiso 0.564(6) 1 calc R U P A 1
H28H H -0.8364 -0.3135 -0.1602 0.077 Uiso 0.564(6) 1 calc R U P A 1
H28I H -0.8319 -0.2807 -0.1132 0.077 Uiso 0.564(6) 1 calc R U P A 1
C284 C -0.7654(14) -0.3092(9) -0.1573(7) 0.085(5) Uani 0.436(6) 1 d . . P A 2
H28J H -0.7658 -0.3285 -0.1282 0.127 Uiso 0.436(6) 1 calc R U P A 2
H28K H -0.7194 -0.3328 -0.1745 0.127 Uiso 0.436(6) 1 calc R U P A 2
H28L H -0.8251 -0.3156 -0.1705 0.127 Uiso 0.436(6) 1 calc R U P A 2
C285 C -0.8397(9) -0.2083(9) -0.1306(4) 0.058(3) Uani 0.436(6) 1 d . . P A 2
H28M H -0.8462 -0.2318 -0.1029 0.087 Uiso 0.436(6) 1 calc R U P A 2
H28N H -0.8923 -0.2187 -0.1487 0.087 Uiso 0.436(6) 1 calc R U P A 2
H28O H -0.8359 -0.1585 -0.1259 0.087 Uiso 0.436(6) 1 calc R U P A 2
C286 C -0.7411(10) -0.2008(9) -0.1947(4) 0.051(3) Uani 0.436(6) 1 d . . P A 2
H28P H -0.7269 -0.1521 -0.1897 0.077 Uiso 0.436(6) 1 calc R U P A 2
H28Q H -0.8000 -0.2045 -0.2091 0.077 Uiso 0.436(6) 1 calc R U P A 2
H28R H -0.6941 -0.2214 -0.2129 0.077 Uiso 0.436(6) 1 calc R U P A 2
C571 C -0.4350(3) -0.1866(3) -0.2738(2) 0.0326(12) Uani 1 1 d . . . . .
C572 C -0.4595(4) -0.2313(3) -0.34841(17) 0.0334(11) Uani 1 1 d . . . . .
C573 C -0.5443(3) -0.2816(3) -0.28720(19) 0.0333(11) Uani 1 1 d . . . . .
C581 C -0.4001(4) -0.5257(3) -0.27856(19) 0.0339(12) Uani 1 1 d . . . . .
C582 C -0.2555(3) -0.5285(3) -0.23810(17) 0.0294(11) Uani 1 1 d . . . . .
C583 C -0.3905(4) -0.4733(3) -0.20529(18) 0.0358(12) Uani 1 1 d . . . . .
C671 C 0.1962(3) -0.2175(3) -0.32282(15) 0.0270(10) Uani 1 1 d . . . . .
C672 C 0.1657(3) -0.2444(3) -0.40044(18) 0.0286(11) Uani 1 1 d . . . . .
C673 C 0.2832(3) -0.1589(3) -0.38071(19) 0.0293(11) Uani 1 1 d . . . . .
C681 C 0.0143(3) 0.1102(3) -0.40197(19) 0.0308(11) Uani 1 1 d . . . . .
C682 C 0.1596(4) 0.0929(3) -0.3626(2) 0.0347(12) Uani 1 1 d . . . . .
C683 C 0.1451(4) 0.0576(3) -0.43972(17) 0.0350(12) Uani 1 1 d . . . . .
O9 O -0.9624(18) -0.1155(12) -0.1156(8) 0.224(10) Uiso 0.5 1 d . . P . .
H9 H -1.0146 -0.0983 -0.1140 0.268 Uiso 0.5 1 calc R U P . .
C9 C -0.921(2) -0.1137(18) -0.0754(12) 0.225(16) Uiso 0.5 1 d . . P . .
H9A H -0.8942 -0.0682 -0.0707 0.338 Uiso 0.5 1 calc R U P . .
H9B H -0.8738 -0.1490 -0.0740 0.338 Uiso 0.5 1 calc R U P . .
H9C H -0.9667 -0.1227 -0.0532 0.338 Uiso 0.5 1 calc R U P . .
H1A H -0.328(3) 0.060(2) -0.0952(16) 0.030(13) Uiso 1 1 d . . . . .
H1B H -0.224(3) 0.060(2) -0.1037(14) 0.025(12) Uiso 1 1 d . . . . .
H1C H -0.295(3) 0.083(2) -0.1433(14) 0.023(12) Uiso 1 1 d . . . . .
H2 H -0.252(3) -0.0342(19) -0.1518(12) 0.006(10) Uiso 1 1 d . . . . .
H3 H -0.399(3) -0.008(2) -0.1786(14) 0.020(12) Uiso 1 1 d . . . . .
H4A H -0.462(4) -0.120(3) -0.1772(16) 0.043(15) Uiso 1 1 d . . . . .
H4B H -0.395(3) -0.140(2) -0.1430(15) 0.017(11) Uiso 1 1 d . . . . .
H4C H -0.359(4) -0.124(3) -0.1877(17) 0.041(15) Uiso 1 1 d . . . . .
H5A H -0.187(3) -0.265(3) -0.1924(15) 0.032(14) Uiso 1 1 d . . . . .
H5B H -0.214(3) -0.190(2) -0.1784(15) 0.028(13) Uiso 1 1 d . . . . .
H5C H -0.216(3) -0.213(3) -0.2261(16) 0.031(13) Uiso 1 1 d . . . . .
H6 H -0.050(3) -0.202(2) -0.1869(13) 0.019(11) Uiso 1 1 d . . . . .
H7 H -0.102(3) -0.094(2) -0.2047(14) 0.018(12) Uiso 1 1 d . . . . .
H8A H 0.027(4) -0.052(3) -0.2435(18) 0.052(18) Uiso 1 1 d . . . . .
H8B H 0.053(3) -0.104(2) -0.2108(16) 0.026(12) Uiso 1 1 d . . . . .
H8C H 0.048(4) -0.131(3) -0.2540(18) 0.046(16) Uiso 1 1 d . . . . .
H13 H -0.150(3) -0.034(2) 0.0031(14) 0.020(11) Uiso 1 1 d . . . . .
H15 H -0.206(3) 0.1687(19) 0.0081(12) 0.005(9) Uiso 1 1 d . . . . .
H17A H -0.298(4) 0.249(3) -0.017(2) 0.06(2) Uiso 1 1 d . . . . .
H17B H -0.308(3) 0.241(2) 0.0344(16) 0.028(13) Uiso 1 1 d . . . . .
H17C H -0.388(3) 0.277(2) 0.0045(13) 0.018(11) Uiso 1 1 d . . . . .
H17D H -0.391(3) 0.182(2) -0.0701(15) 0.026(13) Uiso 1 1 d . . . . .
H17E H -0.469(3) 0.135(3) -0.0552(15) 0.028(13) Uiso 1 1 d . . . . .
H17F H -0.481(3) 0.213(2) -0.0466(13) 0.023(11) Uiso 1 1 d . . . . .
H17G H -0.493(3) 0.121(3) 0.0275(18) 0.040(15) Uiso 1 1 d . . . . .
H17H H -0.502(3) 0.202(3) 0.0294(16) 0.037(13) Uiso 1 1 d . . . . .
H17I H -0.425(4) 0.166(3) 0.0649(18) 0.049(16) Uiso 1 1 d . . . . .
H18A H 0.030(4) 0.132(3) -0.0337(17) 0.040(14) Uiso 1 1 d . . . . .
H18B H -0.046(3) 0.093(2) -0.0571(14) 0.018(11) Uiso 1 1 d . . . . .
H18C H -0.071(3) 0.166(3) -0.0385(16) 0.036(14) Uiso 1 1 d . . . . .
H18D H -0.068(3) 0.114(2) 0.0707(14) 0.014(11) Uiso 1 1 d . . . . .
H18E H 0.021(3) 0.145(2) 0.0517(13) 0.017(11) Uiso 1 1 d . . . . .
H18F H -0.084(3) 0.174(3) 0.0423(16) 0.038(15) Uiso 1 1 d . . . . .
H18G H -0.018(4) -0.004(3) 0.0374(18) 0.045(16) Uiso 1 1 d . . . . .
H18H H -0.005(3) -0.009(3) -0.0106(16) 0.029(13) Uiso 1 1 d . . . . .
H18I H 0.061(3) 0.039(2) 0.0163(14) 0.029(13) Uiso 1 1 d . . . . .
H23 H -0.698(3) -0.115(2) -0.1132(13) 0.013(10) Uiso 1 1 d . . . . .
H25 H -0.608(3) -0.312(2) -0.1267(15) 0.026(13) Uiso 1 1 d . . . . .
H27A H -0.508(3) -0.345(2) -0.0191(15) 0.028(13) Uiso 1 1 d . . . . .
H27B H -0.398(3) -0.361(3) -0.0269(16) 0.033(13) Uiso 1 1 d . . . . .
H27C H -0.431(4) -0.289(3) -0.0142(17) 0.054(17) Uiso 1 1 d . . . . .
H27D H -0.535(3) -0.395(2) -0.0921(13) 0.017(11) Uiso 1 1 d . . . . .
H27E H -0.478(3) -0.373(2) -0.1322(16) 0.024(13) Uiso 1 1 d . . . . .
H27F H -0.427(4) -0.414(3) -0.0962(17) 0.046(16) Uiso 1 1 d . . . . .
H27G H -0.362(3) -0.275(3) -0.1238(16) 0.035(14) Uiso 1 1 d . . . . .
H27H H -0.314(3) -0.322(2) -0.0899(13) 0.015(11) Uiso 1 1 d . . . . .
H27I H -0.344(3) -0.243(3) -0.0812(16) 0.035(14) Uiso 1 1 d . . . . .
H33 H -0.311(3) -0.185(2) 0.0378(14) 0.015(11) Uiso 1 1 d . . . . .
H34 H -0.211(3) -0.274(3) 0.0330(16) 0.036(14) Uiso 1 1 d . . . . .
H35 H -0.111(3) -0.283(2) -0.0212(14) 0.027(12) Uiso 1 1 d . . . . .
H36 H -0.108(3) -0.204(2) -0.0742(12) 0.009(10) Uiso 1 1 d . . . . .
H43 H -0.721(3) -0.050(2) -0.0282(14) 0.017(11) Uiso 1 1 d . . . . .
H44 H -0.805(4) 0.046(3) -0.039(2) 0.06(2) Uiso 1 1 d . . . . .
H45 H -0.771(3) 0.132(3) -0.0864(16) 0.033(14) Uiso 1 1 d . . . . .
H46 H -0.636(3) 0.125(2) -0.1227(13) 0.016(11) Uiso 1 1 d . . . . .
H53 H -0.184(3) -0.427(2) -0.2758(14) 0.026(12) Uiso 1 1 d . . . . .
H55 H -0.446(3) -0.3806(18) -0.2695(11) 0.006(9) Uiso 1 1 d . . . . .
H57A H -0.484(3) -0.153(2) -0.2766(14) 0.017(11) Uiso 1 1 d . . . . .
H57B H -0.438(4) -0.196(3) -0.2452(18) 0.040(16) Uiso 1 1 d . . . . .
H57C H -0.383(4) -0.164(3) -0.2820(16) 0.036(15) Uiso 1 1 d . . . . .
H57D H -0.472(3) -0.271(3) -0.3639(17) 0.041(16) Uiso 1 1 d . . . . .
H57E H -0.510(3) -0.198(3) -0.3530(16) 0.037(14) Uiso 1 1 d . . . . .
H57F H -0.403(4) -0.218(3) -0.361(2) 0.07(2) Uiso 1 1 d . . . . .
H57G H -0.591(3) -0.246(2) -0.2919(14) 0.020(12) Uiso 1 1 d . . . . .
H57H H -0.543(3) -0.291(3) -0.2565(16) 0.036(14) Uiso 1 1 d . . . . .
H57I H -0.555(4) -0.321(3) -0.3056(17) 0.045(15) Uiso 1 1 d . . . . .
H58A H -0.371(4) -0.535(3) -0.3050(19) 0.049(17) Uiso 1 1 d . . . . .
H58B H -0.420(3) -0.567(3) -0.2666(16) 0.036(14) Uiso 1 1 d . . . . .
H58C H -0.459(5) -0.505(3) -0.2843(19) 0.064(19) Uiso 1 1 d . . . . .
H58D H -0.273(3) -0.572(3) -0.2255(14) 0.025(12) Uiso 1 1 d . . . . .
H58E H -0.215(3) -0.508(2) -0.2157(16) 0.032(14) Uiso 1 1 d . . . . .
H58F H -0.220(3) -0.540(2) -0.2644(16) 0.027(13) Uiso 1 1 d . . . . .
H58G H -0.353(4) -0.450(3) -0.1854(19) 0.053(18) Uiso 1 1 d . . . . .
H58H H -0.451(4) -0.452(2) -0.2089(15) 0.036(14) Uiso 1 1 d . . . . .
H58I H -0.404(3) -0.517(3) -0.1919(17) 0.041(15) Uiso 1 1 d . . . . .
H63 H -0.064(3) 0.006(2) -0.3726(13) 0.017(11) Uiso 1 1 d . . . . .
H65 H 0.191(3) -0.052(2) -0.3857(14) 0.019(12) Uiso 1 1 d . . . . .
H67A H 0.216(3) -0.186(3) -0.3037(17) 0.035(15) Uiso 1 1 d . . . . .
H67B H 0.243(3) -0.258(2) -0.3229(14) 0.026(12) Uiso 1 1 d . . . . .
H67C H 0.141(4) -0.240(3) -0.3114(17) 0.047(16) Uiso 1 1 d . . . . .
H67D H 0.165(3) -0.227(3) -0.4284(17) 0.038(15) Uiso 1 1 d . . . . .
H67E H 0.109(3) -0.262(2) -0.3933(15) 0.026(13) Uiso 1 1 d . . . . .
H67F H 0.213(3) -0.281(2) -0.3977(13) 0.017(10) Uiso 1 1 d . . . . .
H67G H 0.301(3) -0.124(2) -0.3623(15) 0.020(12) Uiso 1 1 d . . . . .
H67H H 0.286(3) -0.139(2) -0.4078(16) 0.026(13) Uiso 1 1 d . . . . .
H67I H 0.332(4) -0.193(3) -0.3788(16) 0.046(16) Uiso 1 1 d . . . . .
H68A H 0.040(4) 0.153(3) -0.4108(17) 0.044(15) Uiso 1 1 d . . . . .
H68B H -0.031(4) 0.096(3) -0.4255(17) 0.046(16) Uiso 1 1 d . . . . .
H68C H -0.015(3) 0.114(2) -0.3761(14) 0.011(11) Uiso 1 1 d . . . . .
H68D H 0.173(4) 0.137(3) -0.3693(17) 0.043(16) Uiso 1 1 d . . . . .
H68E H 0.136(4) 0.093(2) -0.3323(18) 0.043(15) Uiso 1 1 d . . . . .
H68F H 0.210(4) 0.064(3) -0.3617(18) 0.051(17) Uiso 1 1 d . . . . .
H68G H 0.098(4) 0.040(3) -0.4594(18) 0.049(17) Uiso 1 1 d . . . . .
H68H H 0.162(3) 0.100(2) -0.4516(15) 0.028(13) Uiso 1 1 d . . . . .
H68I H 0.200(3) 0.029(2) -0.4374(15) 0.028(13) Uiso 1 1 d . . . . .
H73 H -0.069(3) -0.405(2) -0.3655(14) 0.016(11) Uiso 1 1 d . . . . .
H74 H 0.067(4) -0.468(3) -0.3602(17) 0.044(15) Uiso 1 1 d . . . . .
H75 H 0.155(3) -0.456(2) -0.2984(15) 0.026(13) Uiso 1 1 d . . . . .
H76 H 0.116(3) -0.380(2) -0.2414(15) 0.028(13) Uiso 1 1 d . . . . .
H83 H -0.216(3) -0.057(2) -0.4123(14) 0.020(12) Uiso 1 1 d . . . . .
H84 H -0.341(3) 0.013(2) -0.4070(15) 0.028(13) Uiso 1 1 d . . . . .
H85 H -0.408(3) 0.038(2) -0.3422(14) 0.022(12) Uiso 1 1 d . . . . .
H86 H -0.345(3) -0.002(2) -0.2807(14) 0.017(11) Uiso 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
_geom_angle_publ_flag
N1 Pd1 O2 94.83(13) . . ?
N1 Pd1 N2 169.21(12) . . ?
O2 Pd1 N2 81.65(13) . . ?
N1 Pd1 O1 81.61(12) . . ?
O2 Pd1 O1 175.62(12) . . ?
N2 Pd1 O1 101.39(12) . . ?
N5 Pd2 N6 174.44(14) . . ?
N5 Pd2 O6 97.62(13) . . ?
N6 Pd2 O6 81.62(13) . . ?
N5 Pd2 O5 81.48(13) . . ?
N6 Pd2 O5 99.23(13) . . ?
O6 Pd2 O5 179.04(12) . . ?
C11 O1 Pd1 112.1(2) . . ?
C12 N1 C32 120.1(3) . . ?
C12 N1 Pd1 114.0(3) . . ?
C32 N1 Pd1 122.5(2) . . ?
C21 O2 Pd1 113.1(2) . . ?
C22 N2 C42 120.6(3) . . ?
C22 N2 Pd1 112.8(3) . . ?
C42 N2 Pd1 125.3(3) . . ?
C2 C1 H1A 110(3) . . ?
C2 C1 H1B 115(3) . . ?
H1A C1 H1B 105(4) . . ?
C2 C1 H1C 107(2) . . ?
H1A C1 H1C 111(4) . . ?
H1B C1 H1C 110(3) . . ?
O11 C2 C3 106.5(3) . . ?
O11 C2 C1 108.4(3) . . ?
C3 C2 C1 115.5(3) . . ?
O11 C2 H2 105(2) . . ?
C3 C2 H2 111(2) . . ?
C1 C2 H2 110(2) . . ?
O21 C3 C2 111.5(3) . . ?
O21 C3 C4 105.2(3) . . ?
C2 C3 C4 113.6(3) . . ?
O21 C3 H3 110(2) . . ?
C2 C3 H3 109(2) . . ?
C4 C3 H3 108(2) . . ?
C3 C4 H4A 110(3) . . ?
C3 C4 H4B 109(3) . . ?
H4A C4 H4B 108(4) . . ?
C3 C4 H4C 111(3) . . ?
H4A C4 H4C 108(4) . . ?
H4B C4 H4C 110(4) . . ?
C51 O5 Pd2 112.9(2) . . ?
C52 N5 C72 120.8(3) . . ?
C52 N5 Pd2 114.6(3) . . ?
C72 N5 Pd2 123.9(3) . . ?
C61 O6 Pd2 112.8(2) . . ?
C62 N6 C82 121.4(3) . . ?
C62 N6 Pd2 114.3(3) . . ?
C82 N6 Pd2 123.9(3) . . ?
C6 C5 H5A 108(3) . . ?
C6 C5 H5B 116(3) . . ?
H5A C5 H5B 109(4) . . ?
C6 C5 H5C 105(3) . . ?
H5A C5 H5C 105(4) . . ?
H5B C5 H5C 114(4) . . ?
O51 C6 C5 108.3(4) . . ?
O51 C6 C7 107.5(3) . . ?
C5 C6 C7 115.4(4) . . ?
O51 C6 H6 107(2) . . ?
C5 C6 H6 112(3) . . ?
C7 C6 H6 106(3) . . ?
O61 C7 C8 105.1(4) . . ?
O61 C7 C6 110.3(3) . . ?
C8 C7 C6 114.7(4) . . ?
O61 C7 H7 107(3) . . ?
C8 C7 H7 113(3) . . ?
C6 C7 H7 107(3) . . ?
C7 C8 H8A 113(3) . . ?
C7 C8 H8B 110(3) . . ?
H8A C8 H8B 104(4) . . ?
C7 C8 H8C 112(4) . . ?
H8A C8 H8C 111(5) . . ?
H8B C8 H8C 106(5) . . ?
C30 O11 C2 118.3(3) . . ?
O1 C11 C12 117.6(3) . . ?
O1 C11 C16 122.9(3) . . ?
C12 C11 C16 119.4(3) . . ?
N1 C12 C13 125.1(3) . . ?
N1 C12 C11 113.6(3) . . ?
C13 C12 C11 121.2(3) . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 118(3) . . ?
C12 C13 H13 122(3) . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 C18 122.5(3) . . ?
C15 C14 C18 118.9(3) . . ?
C16 C15 C14 125.2(4) . . ?
C16 C15 H15 118(2) . . ?
C14 C15 H15 117(2) . . ?
C15 C16 C11 116.0(3) . . ?
C15 C16 C17 122.7(4) . . ?
C11 C16 C17 121.2(4) . . ?
C16 C17 C173 109.4(3) . . ?
C16 C17 C172 110.0(3) . . ?
C173 C17 C172 110.6(4) . . ?
C16 C17 C171 111.3(4) . . ?
C173 C17 C171 107.4(4) . . ?
C172 C17 C171 108.0(4) . . ?
C181 C18 C182 110.1(4) . . ?
C181 C18 C183 108.3(4) . . ?
C182 C18 C183 107.9(4) . . ?
C181 C18 C14 108.0(3) . . ?
C182 C18 C14 110.8(4) . . ?
C183 C18 C14 111.8(3) . . ?
C40 O21 C3 118.9(3) . . ?
O2 C21 C26 122.5(3) . . ?
O2 C21 C22 117.8(3) . . ?
C26 C21 C22 119.7(3) . . ?
N2 C22 C23 125.9(4) . . ?
N2 C22 C21 113.6(3) . . ?
C23 C22 C21 120.5(4) . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 124(2) . . ?
C22 C23 H23 116(2) . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 C28 121.9(4) . . ?
C25 C24 C28 119.2(4) . . ?
C26 C25 C24 124.4(4) . . ?
C26 C25 H25 118(3) . . ?
C24 C25 H25 118(3) . . ?
C25 C26 C21 116.8(4) . . ?
C25 C26 C27 123.8(4) . . ?
C21 C26 C27 119.4(3) . . ?
C272 C27 C26 111.1(4) . . ?
C272 C27 C273 107.6(4) . . ?
C26 C27 C273 110.0(3) . . ?
C272 C27 C271 108.0(4) . . ?
C26 C27 C271 110.6(4) . . ?
C273 C27 C271 109.5(4) . . ?
C286 C28 C284 116.1(11) . . ?
C281 C28 C283 117.3(9) . . ?
C286 C28 C24 113.3(6) . . ?
C281 C28 C24 114.4(5) . . ?
C284 C28 C24 114.7(7) . . ?
C283 C28 C24 110.4(6) . . ?
C281 C28 C282 103.8(9) . . ?
C283 C28 C282 104.6(7) . . ?
C24 C28 C282 104.7(5) . . ?
C286 C28 C285 105.8(9) . . ?
C284 C28 C285 98.8(12) . . ?
C24 C28 C285 106.0(5) . . ?
O10 C30 O11 124.2(4) . . ?
O10 C30 C31 124.3(4) . . ?
O11 C30 C31 111.4(3) . . ?
C36 C31 C32 118.6(4) . . ?
C36 C31 C30 117.6(4) . . ?
C32 C31 C30 123.8(3) . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 N1 118.0(4) . . ?
C31 C32 N1 122.3(3) . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 119(3) . . ?
C32 C33 H33 121(3) . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34 119(3) . . ?
C33 C34 H34 120(3) . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35 121(3) . . ?
C36 C35 H35 119(3) . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36 119(2) . . ?
C31 C36 H36 120(3) . . ?
O20 C40 O21 123.3(4) . . ?
O20 C40 C41 123.4(4) . . ?
O21 C40 C41 113.3(3) . . ?
C42 C41 C46 118.7(4) . . ?
C42 C41 C40 126.2(4) . . ?
C46 C41 C40 115.0(4) . . ?
C41 C42 C43 119.6(4) . . ?
C41 C42 N2 122.8(4) . . ?
C43 C42 N2 117.6(4) . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 124(2) . . ?
C42 C43 H43 116(2) . . ?
C45 C44 C43 120.6(5) . . ?
C45 C44 H44 125(4) . . ?
C43 C44 H44 113(4) . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 117(3) . . ?
C46 C45 H45 123(3) . . ?
C45 C46 C41 121.1(4) . . ?
C45 C46 H46 118(3) . . ?
C41 C46 H46 121(3) . . ?
C70 O51 C6 117.3(3) . . ?
O5 C51 C56 122.7(3) . . ?
O5 C51 C52 117.3(3) . . ?
C56 C51 C52 120.0(4) . . ?
N5 C52 C53 125.4(4) . . ?
N5 C52 C51 113.5(3) . . ?
C53 C52 C51 121.0(4) . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 121(3) . . ?
C52 C53 H53 119(3) . . ?
C53 C54 C55 118.3(4) . . ?
C53 C54 C58 122.8(4) . . ?
C55 C54 C58 118.9(4) . . ?
C56 C55 C54 124.7(4) . . ?
C56 C55 H55 118(2) . . ?
C54 C55 H55 117(2) . . ?
C55 C56 C51 116.3(4) . . ?
C55 C56 C57 122.8(4) . . ?
C51 C56 C57 120.9(4) . . ?
C573 C57 C572 108.3(4) . . ?
C573 C57 C56 112.1(4) . . ?
C572 C57 C56 110.6(4) . . ?
C573 C57 C571 108.1(4) . . ?
C572 C57 C571 109.4(4) . . ?
C56 C57 C571 108.3(3) . . ?
C583 C58 C582 108.6(4) . . ?
C583 C58 C54 110.2(4) . . ?
C582 C58 C54 112.3(4) . . ?
C583 C58 C581 109.5(4) . . ?
C582 C58 C581 107.7(4) . . ?
C54 C58 C581 108.5(4) . . ?
C80 O61 C7 119.0(3) . . ?
O6 C61 C62 118.2(3) . . ?
O6 C61 C66 122.0(3) . . ?
C62 C61 C66 119.8(4) . . ?
N6 C62 C63 126.2(4) . . ?
N6 C62 C61 113.1(3) . . ?
C63 C62 C61 120.8(4) . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120(3) . . ?
C62 C63 H63 120(3) . . ?
C63 C64 C65 118.5(4) . . ?
C63 C64 C68 122.3(4) . . ?
C65 C64 C68 119.2(4) . . ?
C66 C65 C64 125.6(4) . . ?
C66 C65 H65 117(3) . . ?
C64 C65 H65 118(3) . . ?
C65 C66 C61 115.5(4) . . ?
C65 C66 C67 124.1(4) . . ?
C61 C66 C67 120.3(4) . . ?
C673 C67 C66 112.0(4) . . ?
C673 C67 C672 107.7(4) . . ?
C66 C67 C672 109.5(3) . . ?
C673 C67 C671 108.5(4) . . ?
C66 C67 C671 109.4(3) . . ?
C672 C67 C671 109.7(4) . . ?
C681 C68 C682 109.3(4) . . ?
C681 C68 C64 111.9(4) . . ?
C682 C68 C64 109.0(4) . . ?
C681 C68 C683 108.1(4) . . ?
C682 C68 C683 109.6(4) . . ?
C64 C68 C683 108.9(4) . . ?
O50 C70 O51 123.8(4) . . ?
O50 C70 C71 122.6(4) . . ?
O51 C70 C71 113.6(4) . . ?
C76 C71 C72 118.4(4) . . ?
C76 C71 C70 116.2(4) . . ?
C72 C71 C70 125.4(3) . . ?
C73 C72 C71 119.8(4) . . ?
C73 C72 N5 118.3(4) . . ?
C71 C72 N5 121.8(3) . . ?
C74 C73 C72 120.8(5) . . ?
C74 C73 H73 120(2) . . ?
C72 C73 H73 119(2) . . ?
C75 C74 C73 119.6(4) . . ?
C75 C74 H74 121(3) . . ?
C73 C74 H74 119(3) . . ?
C76 C75 C74 120.3(4) . . ?
C76 C75 H75 120(3) . . ?
C74 C75 H75 120(3) . . ?
C75 C76 C71 121.0(4) . . ?
C75 C76 H76 124(3) . . ?
C71 C76 H76 115(3) . . ?
O60 C80 O61 123.7(4) . . ?
O60 C80 C81 122.7(3) . . ?
O61 C80 C81 113.6(3) . . ?
C86 C81 C82 118.5(4) . . ?
C86 C81 C80 114.9(3) . . ?
C82 C81 C80 126.6(3) . . ?
C81 C82 C83 119.6(4) . . ?
C81 C82 N6 122.4(3) . . ?
C83 C82 N6 117.9(3) . . ?
C84 C83 C82 120.5(4) . . ?
C84 C83 H83 118(3) . . ?
C82 C83 H83 122(3) . . ?
C83 C84 C85 120.3(4) . . ?
C83 C84 H84 122(3) . . ?
C85 C84 H84 118(3) . . ?
C86 C85 C84 119.2(4) . . ?
C86 C85 H85 120(3) . . ?
C84 C85 H85 121(3) . . ?
C85 C86 C81 121.8(4) . . ?
C85 C86 H86 118(3) . . ?
C81 C86 H86 120(3) . . ?
C17 C171 H17A 109(4) . . ?
C17 C171 H17B 112(3) . . ?
H17A C171 H17B 109(5) . . ?
C17 C171 H17C 107(2) . . ?
H17A C171 H17C 108(4) . . ?
H17B C171 H17C 111(4) . . ?
C17 C172 H17D 113(3) . . ?
C17 C172 H17E 115(3) . . ?
H17D C172 H17E 105(4) . . ?
C17 C172 H17F 109(2) . . ?
H17D C172 H17F 113(4) . . ?
H17E C172 H17F 102(4) . . ?
C17 C173 H17G 111(3) . . ?
C17 C173 H17H 105(3) . . ?
H17G C173 H17H 108(4) . . ?
C17 C173 H17I 109(3) . . ?
H17G C173 H17I 116(4) . . ?
H17H C173 H17I 107(4) . . ?
C18 C181 H18A 110(3) . . ?
C18 C181 H18B 110(3) . . ?
H18A C181 H18B 108(4) . . ?
C18 C181 H18C 111(3) . . ?
H18A C181 H18C 111(4) . . ?
H18B C181 H18C 108(4) . . ?
C18 C182 H18D 109(3) . . ?
C18 C182 H18E 114(2) . . ?
H18D C182 H18E 106(4) . . ?
C18 C182 H18F 108(3) . . ?
H18D C182 H18F 103(4) . . ?
H18E C182 H18F 116(4) . . ?
C18 C183 H18G 113(3) . . ?
C18 C183 H18H 113(3) . . ?
H18G C183 H18H 105(4) . . ?
C18 C183 H18I 107(3) . . ?
H18G C183 H18I 110(4) . . ?
H18H C183 H18I 108(4) . . ?
C27 C271 H27A 113(3) . . ?
C27 C271 H27B 107(3) . . ?
H27A C271 H27B 115(4) . . ?
C27 C271 H27C 111(3) . . ?
H27A C271 H27C 108(4) . . ?
H27B C271 H27C 102(4) . . ?
C27 C272 H27D 105(2) . . ?
C27 C272 H27E 113(3) . . ?
H27D C272 H27E 109(4) . . ?
C27 C272 H27F 109(3) . . ?
H27D C272 H27F 111(4) . . ?
H27E C272 H27F 110(4) . . ?
C27 C273 H27G 111(3) . . ?
C27 C273 H27H 111(2) . . ?
H27G C273 H27H 108(4) . . ?
C27 C273 H27I 114(3) . . ?
H27G C273 H27I 102(4) . . ?
H27H C273 H27I 111(4) . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C28 C284 H28J 109.5 . . ?
C28 C284 H28K 109.5 . . ?
H28J C284 H28K 109.5 . . ?
C28 C284 H28L 109.5 . . ?
H28J C284 H28L 109.5 . . ?
H28K C284 H28L 109.5 . . ?
C28 C285 H28M 109.5 . . ?
C28 C285 H28N 109.5 . . ?
H28M C285 H28N 109.5 . . ?
C28 C285 H28O 109.5 . . ?
H28M C285 H28O 109.5 . . ?
H28N C285 H28O 109.5 . . ?
C28 C286 H28P 109.5 . . ?
C28 C286 H28Q 109.5 . . ?
H28P C286 H28Q 109.5 . . ?
C28 C286 H28R 109.5 . . ?
H28P C286 H28R 109.5 . . ?
H28Q C286 H28R 109.5 . . ?
C57 C571 H57A 112(3) . . ?
C57 C571 H57B 111(3) . . ?
H57A C571 H57B 101(4) . . ?
C57 C571 H57C 112(3) . . ?
H57A C571 H57C 106(4) . . ?
H57B C571 H57C 114(5) . . ?
C57 C572 H57D 108(3) . . ?
C57 C572 H57E 110(3) . . ?
H57D C572 H57E 108(4) . . ?
C57 C572 H57F 114(4) . . ?
H57D C572 H57F 101(5) . . ?
H57E C572 H57F 115(5) . . ?
C57 C573 H57G 107(3) . . ?
C57 C573 H57H 109(3) . . ?
H57G C573 H57H 107(4) . . ?
C57 C573 H57I 106(3) . . ?
H57G C573 H57I 111(4) . . ?
H57H C573 H57I 116(4) . . ?
C58 C581 H58A 113(4) . . ?
C58 C581 H58B 112(3) . . ?
H58A C581 H58B 109(4) . . ?
C58 C581 H58C 115(4) . . ?
H58A C581 H58C 109(5) . . ?
H58B C581 H58C 98(4) . . ?
C58 C582 H58D 110(3) . . ?
C58 C582 H58E 113(3) . . ?
H58D C582 H58E 103(4) . . ?
C58 C582 H58F 113(3) . . ?
H58D C582 H58F 106(4) . . ?
H58E C582 H58F 110(4) . . ?
C58 C583 H58G 110(3) . . ?
C58 C583 H58H 114(3) . . ?
H58G C583 H58H 114(4) . . ?
C58 C583 H58I 110(3) . . ?
H58G C583 H58I 105(5) . . ?
H58H C583 H58I 104(4) . . ?
C67 C671 H67A 112(3) . . ?
C67 C671 H67B 109(2) . . ?
H67A C671 H67B 107(4) . . ?
C67 C671 H67C 117(3) . . ?
H67A C671 H67C 109(4) . . ?
H67B C671 H67C 103(4) . . ?
C67 C672 H67D 110(3) . . ?
C67 C672 H67E 109(3) . . ?
H67D C672 H67E 110(4) . . ?
C67 C672 H67F 107(2) . . ?
H67D C672 H67F 110(4) . . ?
H67E C672 H67F 110(4) . . ?
C67 C673 H67G 111(3) . . ?
C67 C673 H67H 115(3) . . ?
H67G C673 H67H 104(4) . . ?
C67 C673 H67I 113(3) . . ?
H67G C673 H67I 105(4) . . ?
H67H C673 H67I 108(4) . . ?
C68 C681 H68A 104(3) . . ?
C68 C681 H68B 115(3) . . ?
H68A C681 H68B 107(4) . . ?
C68 C681 H68C 108(3) . . ?
H68A C681 H68C 112(4) . . ?
H68B C681 H68C 110(4) . . ?
C68 C682 H68D 110(3) . . ?
C68 C682 H68E 115(3) . . ?
H68D C682 H68E 107(4) . . ?
C68 C682 H68F 106(3) . . ?
H68D C682 H68F 114(5) . . ?
H68E C682 H68F 105(4) . . ?
C68 C683 H68G 103(3) . . ?
C68 C683 H68H 114(3) . . ?
H68G C683 H68H 104(4) . . ?
C68 C683 H68I 111(3) . . ?
H68G C683 H68I 116(4) . . ?
H68H C683 H68I 108(4) . . ?
C9 O9 H9 109.5 . . ?
O9 C9 H9A 109.5 . . ?
O9 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O9 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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 1.959(3) . ?
Pd1 O2 1.972(3) . ?
Pd1 N2 1.987(3) . ?
Pd1 O1 2.001(3) . ?
Pd2 N5 1.956(3) . ?
Pd2 N6 1.969(3) . ?
Pd2 O6 1.983(3) . ?
Pd2 O5 1.990(3) . ?
O1 C11 1.318(5) . ?
N1 C12 1.354(5) . ?
N1 C32 1.427(5) . ?
O2 C21 1.308(5) . ?
N2 C22 1.362(5) . ?
N2 C42 1.428(5) . ?
C1 C2 1.513(6) . ?
C1 H1A 0.95(5) . ?
C1 H1B 1.00(5) . ?
C1 H1C 1.04(5) . ?
C2 O11 1.464(5) . ?
C2 C3 1.512(6) . ?
C2 H2 0.93(4) . ?
C3 O21 1.459(4) . ?
C3 C4 1.512(6) . ?
C3 H3 1.02(4) . ?
C4 H4A 0.96(6) . ?
C4 H4B 0.90(5) . ?
C4 H4C 0.96(6) . ?
O5 C51 1.316(5) . ?
N5 C52 1.354(5) . ?
N5 C72 1.433(5) . ?
O6 C61 1.303(5) . ?
N6 C62 1.347(5) . ?
N6 C82 1.418(5) . ?
C5 C6 1.507(7) . ?
C5 H5A 0.99(5) . ?
C5 H5B 0.94(5) . ?
C5 H5C 0.92(5) . ?
C6 O51 1.464(5) . ?
C6 C7 1.515(6) . ?
C6 H6 0.97(4) . ?
C7 O61 1.467(5) . ?
C7 C8 1.511(7) . ?
C7 H7 0.91(4) . ?
C8 H8A 1.01(6) . ?
C8 H8B 0.88(5) . ?
C8 H8C 0.93(6) . ?
O10 C30 1.203(5) . ?
O11 C30 1.338(5) . ?
C11 C12 1.433(5) . ?
C11 C16 1.436(5) . ?
C12 C13 1.414(5) . ?
C13 C14 1.373(5) . ?
C13 H13 0.92(4) . ?
C14 C15 1.422(5) . ?
C14 C18 1.539(6) . ?
C15 C16 1.381(6) . ?
C15 H15 1.00(4) . ?
C16 C17 1.530(5) . ?
C17 C173 1.533(6) . ?
C17 C172 1.535(6) . ?
C17 C171 1.536(6) . ?
C18 C181 1.528(6) . ?
C18 C182 1.531(6) . ?
C18 C183 1.533(6) . ?
O20 C40 1.210(5) . ?
O21 C40 1.342(5) . ?
C21 C26 1.429(5) . ?
C21 C22 1.432(5) . ?
C22 C23 1.421(5) . ?
C23 C24 1.366(6) . ?
C23 H23 0.97(4) . ?
C24 C25 1.421(6) . ?
C24 C28 1.538(6) . ?
C25 C26 1.374(6) . ?
C25 H25 0.93(5) . ?
C26 C27 1.535(6) . ?
C27 C272 1.527(6) . ?
C27 C273 1.537(6) . ?
C27 C271 1.539(6) . ?
C28 C286 1.411(14) . ?
C28 C281 1.440(12) . ?
C28 C284 1.456(18) . ?
C28 C283 1.485(13) . ?
C28 C282 1.659(12) . ?
C28 C285 1.688(15) . ?
C30 C31 1.494(6) . ?
C31 C36 1.400(5) . ?
C31 C32 1.410(5) . ?
C32 C33 1.394(5) . ?
C33 C34 1.391(6) . ?
C33 H33 0.94(4) . ?
C34 C35 1.370(7) . ?
C34 H34 0.86(5) . ?
C35 C36 1.378(6) . ?
C35 H35 0.88(5) . ?
C36 H36 0.92(4) . ?
C40 C41 1.488(5) . ?
C41 C42 1.400(6) . ?
C41 C46 1.401(6) . ?
C42 C43 1.407(6) . ?
C43 C44 1.384(6) . ?
C43 H43 0.98(4) . ?
C44 C45 1.375(7) . ?
C44 H44 0.84(6) . ?
C45 C46 1.381(6) . ?
C45 H45 0.90(5) . ?
C46 H46 0.92(4) . ?
O50 C70 1.197(5) . ?
O51 C70 1.330(5) . ?
C51 C56 1.419(5) . ?
C51 C52 1.429(5) . ?
C52 C53 1.417(5) . ?
C53 C54 1.366(5) . ?
C53 H53 0.88(5) . ?
C54 C55 1.435(6) . ?
C54 C58 1.534(6) . ?
C55 C56 1.379(6) . ?
C55 H55 0.93(4) . ?
C56 C57 1.535(5) . ?
C57 C573 1.528(6) . ?
C57 C572 1.534(7) . ?
C57 C571 1.540(6) . ?
C58 C583 1.526(7) . ?
C58 C582 1.529(6) . ?
C58 C581 1.542(7) . ?
O60 C80 1.209(4) . ?
O61 C80 1.337(5) . ?
C61 C62 1.437(5) . ?
C61 C66 1.438(5) . ?
C62 C63 1.416(5) . ?
C63 C64 1.370(6) . ?
C63 H63 0.89(4) . ?
C64 C65 1.417(6) . ?
C64 C68 1.538(5) . ?
C65 C66 1.382(6) . ?
C65 H65 0.90(4) . ?
C66 C67 1.533(6) . ?
C67 C673 1.528(6) . ?
C67 C672 1.539(6) . ?
C67 C671 1.540(6) . ?
C68 C681 1.525(6) . ?
C68 C682 1.534(7) . ?
C68 C683 1.539(7) . ?
C70 C71 1.501(6) . ?
C71 C76 1.402(5) . ?
C71 C72 1.403(6) . ?
C72 C73 1.390(6) . ?
C73 C74 1.385(6) . ?
C73 H73 1.00(4) . ?
C74 C75 1.382(7) . ?
C74 H74 0.97(5) . ?
C75 C76 1.377(7) . ?
C75 H75 0.90(5) . ?
C76 H76 1.00(5) . ?
C80 C81 1.494(5) . ?
C81 C86 1.397(5) . ?
C81 C82 1.400(5) . ?
C82 C83 1.402(5) . ?
C83 C84 1.380(6) . ?
C83 H83 0.96(4) . ?
C84 C85 1.390(6) . ?
C84 H84 0.91(5) . ?
C85 C86 1.381(6) . ?
C85 H85 0.94(4) . ?
C86 H86 0.93(4) . ?
C171 H17A 0.95(6) . ?
C171 H17B 1.02(5) . ?
C171 H17C 0.99(4) . ?
C172 H17D 0.96(5) . ?
C172 H17E 0.98(5) . ?
C172 H17F 1.01(5) . ?
C173 H17G 0.92(5) . ?
C173 H17H 1.01(5) . ?
C173 H17I 1.14(6) . ?
C181 H18A 0.97(5) . ?
C181 H18B 0.93(4) . ?
C181 H18C 1.01(5) . ?
C182 H18D 0.93(4) . ?
C182 H18E 1.02(4) . ?
C182 H18F 0.96(5) . ?
C183 H18G 0.93(6) . ?
C183 H18H 0.97(5) . ?
C183 H18I 0.98(5) . ?
C271 H27A 0.98(5) . ?
C271 H27B 1.00(5) . ?
C271 H27C 0.98(6) . ?
C272 H27D 1.01(4) . ?
C272 H27E 0.92(5) . ?
C272 H27F 0.99(5) . ?
C273 H27G 0.95(5) . ?
C273 H27H 0.99(4) . ?
C273 H27I 0.96(5) . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C284 H28J 0.9800 . ?
C284 H28K 0.9800 . ?
C284 H28L 0.9800 . ?
C285 H28M 0.9800 . ?
C285 H28N 0.9800 . ?
C285 H28O 0.9800 . ?
C286 H28P 0.9800 . ?
C286 H28Q 0.9800 . ?
C286 H28R 0.9800 . ?
C571 H57A 0.97(4) . ?
C571 H57B 0.91(5) . ?
C571 H57C 0.92(5) . ?
C572 H57D 0.92(6) . ?
C572 H57E 1.00(5) . ?
C572 H57F 0.96(6) . ?
C573 H57G 0.99(4) . ?
C573 H57H 0.97(5) . ?
C573 H57I 0.97(5) . ?
C581 H58A 0.95(6) . ?
C581 H58B 0.94(5) . ?
C581 H58C 0.98(7) . ?
C582 H58D 0.96(5) . ?
C582 H58E 1.01(5) . ?
C582 H58F 1.00(5) . ?
C583 H58G 0.95(6) . ?
C583 H58H 0.98(5) . ?
C583 H58I 0.97(6) . ?
C671 H67A 0.90(5) . ?
C671 H67B 1.04(5) . ?
C671 H67C 1.00(6) . ?
C672 H67D 0.94(5) . ?
C672 H67E 0.93(5) . ?
C672 H67F 1.00(4) . ?
C673 H67G 0.93(5) . ?
C673 H67H 0.93(5) . ?
C673 H67I 0.98(6) . ?
C681 H68A 0.96(5) . ?
C681 H68B 1.03(6) . ?
C681 H68C 0.92(4) . ?
C682 H68D 0.91(6) . ?
C682 H68E 1.01(5) . ?
C682 H68F 0.93(6) . ?
C683 H68G 0.99(6) . ?
C683 H68H 0.94(5) . ?
C683 H68I 0.98(5) . ?
O9 C9 1.39(3) . ?
O9 H9 0.8400 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
