#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/93/7019391.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_7019391
loop_
_publ_author_name
'Kelley, Paul'
'Radlauer, Madalyn R.'
'Yanez, Abraham J.'
'Day, Michael W.'
'Agapie, Theodor'
_publ_section_title
;
 Metallomacrocycles as ligands: synthesis and characterisation of
 aluminium-bridged bisglyoximato complexes of palladium and iron.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8086
_journal_page_last               8092
_journal_paper_doi               10.1039/c2dt30285c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C68 H72 Al2 N8 O8 Pd, 0.5(C6 H14), 1.45(C4 H8 O)'
_chemical_formula_sum            'C76.8 H90.6 Al2 N8 O9.45 Pd'
_chemical_formula_weight         1437.33
_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                 102.794(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5492(17)
_cell_length_b                   19.7138(17)
_cell_length_c                   20.515(2)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      2.35
_cell_volume                     7315.6(12)
_computing_cell_refinement       'Bruker SAINT-Plus v7.68A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.68A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans; 10 settings'
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            111672
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_correction_T_min  0.9476
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3020
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.788
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     875
_refine_ls_number_reflns         22234
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.865
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                13865
_reflns_number_total             22234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30285c.txt
_cod_data_source_block           mrr07
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        7315.5(12)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C76.80 H90.60 Al2 N8 O9.45 Pd'
_cod_database_code               7019391
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 0.207788(11) 0.460582(11) 0.210464(12) 0.01720(5) Uani 1 1 d . . .
Al2 Al 0.12251(4) 0.47064(4) 0.35189(5) 0.0219(2) Uani 1 1 d . . .
Al3 Al 0.32605(4) 0.51107(4) 0.10303(5) 0.0183(2) Uani 1 1 d . . .
O1 O 0.19527(9) 0.40402(9) 0.34460(10) 0.0213(5) Uani 1 1 d . . .
O2 O 0.33254(9) 0.42509(9) 0.14469(10) 0.0196(5) Uani 1 1 d . . .
O3 O 0.06172(9) 0.40368(9) 0.36650(10) 0.0256(5) Uani 1 1 d . . .
O4 O 0.18116(8) 0.53926(10) 0.33551(9) 0.0213(5) Uani 1 1 d . . .
O5 O 0.22069(8) 0.51775(8) 0.07686(9) 0.0189(5) Uani 1 1 d . . .
O6 O 0.06903(8) 0.47249(9) 0.26308(9) 0.0194(5) Uani 1 1 d . . .
O7 O 0.32688(8) 0.46816(9) 0.02536(9) 0.0195(5) Uani 1 1 d . . .
O8 O 0.32680(8) 0.55201(9) 0.18202(9) 0.0190(5) Uani 1 1 d . . .
N1 N 0.23280(11) 0.40718(11) 0.29619(11) 0.0176(6) Uani 1 1 d . . .
N2 N 0.30269(11) 0.41792(11) 0.19767(12) 0.0191(6) Uani 1 1 d . . .
N3 N 0.16634(11) 0.47662(11) 0.45593(12) 0.0255(6) Uani 1 1 d . . .
N4 N 0.04386(11) 0.54569(12) 0.37515(12) 0.0232(6) Uani 1 1 d . . .
N5 N 0.18043(11) 0.51086(10) 0.12316(11) 0.0165(5) Uani 1 1 d . . .
N6 N 0.10504(11) 0.48946(11) 0.21595(12) 0.0186(6) Uani 1 1 d . . .
N7 N 0.33540(11) 0.60541(11) 0.05554(12) 0.0182(6) Uani 1 1 d . . .
N8 N 0.44705(11) 0.51559(11) 0.12562(12) 0.0208(6) Uani 1 1 d . . .
C1 C 0.29222(14) 0.37054(13) 0.30077(15) 0.0177(7) Uani 1 1 d . . .
C2 C 0.32945(13) 0.37507(14) 0.24423(15) 0.0181(7) Uani 1 1 d . . .
C3 C 0.33432(14) 0.32460(13) 0.35025(15) 0.0185(7) Uani 1 1 d . . .
C4 C 0.32768(14) 0.29991(14) 0.41098(15) 0.0249(7) Uani 1 1 d . . .
H4 H 0.2867 0.3121 0.4293 0.030 Uiso 1 1 calc R . .
C5 C 0.38329(15) 0.25577(14) 0.44591(16) 0.0307(8) Uani 1 1 d . . .
H5 H 0.3796 0.2393 0.4886 0.037 Uiso 1 1 calc R . .
C6 C 0.44227(15) 0.23593(14) 0.42017(16) 0.0292(8) Uani 1 1 d . . .
H6 H 0.4789 0.2068 0.4454 0.035 Uiso 1 1 calc R . .
C7 C 0.44878(14) 0.25839(14) 0.35708(16) 0.0232(7) Uani 1 1 d . . .
C8 C 0.50410(15) 0.23992(14) 0.32187(17) 0.0299(8) Uani 1 1 d . . .
H8 H 0.5423 0.2095 0.3420 0.036 Uiso 1 1 calc R . .
C9 C 0.50310(15) 0.26509(15) 0.25981(17) 0.0310(8) Uani 1 1 d . . .
H9 H 0.5406 0.2514 0.2377 0.037 Uiso 1 1 calc R . .
C10 C 0.44774(14) 0.31135(14) 0.22695(16) 0.0269(8) Uani 1 1 d . . .
H10 H 0.4479 0.3283 0.1836 0.032 Uiso 1 1 calc R . .
C11 C 0.39416(14) 0.33061(14) 0.26007(15) 0.0200(7) Uani 1 1 d . . .
C12 C 0.39518(14) 0.30314(13) 0.32384(15) 0.0189(7) Uani 1 1 d . . .
C13 C 0.11451(15) 0.51498(14) 0.48797(15) 0.0281(8) Uani 1 1 d . . .
H13A H 0.1423 0.5349 0.5304 0.034 Uiso 1 1 calc R . .
H13B H 0.0773 0.4834 0.4987 0.034 Uiso 1 1 calc R . .
C14 C 0.07527(15) 0.57101(15) 0.44336(16) 0.0289(8) Uani 1 1 d . . .
H14A H 0.0351 0.5897 0.4628 0.035 Uiso 1 1 calc R . .
H14B H 0.1106 0.6081 0.4411 0.035 Uiso 1 1 calc R . .
C15 C 0.17759(15) 0.40734(15) 0.48622(16) 0.0337(8) Uani 1 1 d . . .
H15A H 0.1996 0.4122 0.5346 0.040 Uiso 1 1 calc R . .
H15B H 0.2138 0.3828 0.4660 0.040 Uiso 1 1 calc R . .
C16 C 0.10911(18) 0.36467(15) 0.47819(18) 0.0338(9) Uani 1 1 d . . .
C17 C 0.10035(19) 0.32261(16) 0.53061(18) 0.0457(10) Uani 1 1 d . . .
H17 H 0.1371 0.3228 0.5711 0.055 Uiso 1 1 calc R . .
C18 C 0.0392(2) 0.28046(17) 0.5251(2) 0.0571(13) Uani 1 1 d . . .
C19 C -0.0125(2) 0.28169(17) 0.4653(2) 0.0599(14) Uani 1 1 d . . .
H19 H -0.0543 0.2528 0.4610 0.072 Uiso 1 1 calc R . .
C20 C -0.00762(19) 0.32252(16) 0.4107(2) 0.0418(10) Uani 1 1 d . . .
C21 C 0.05595(17) 0.36491(15) 0.41794(18) 0.0324(9) Uani 1 1 d . . .
C22 C 0.0318(2) 0.23405(17) 0.5822(2) 0.0879(17) Uani 1 1 d . . .
H22A H -0.0181 0.2382 0.5904 0.132 Uiso 1 1 calc R . .
H22B H 0.0682 0.2470 0.6227 0.132 Uiso 1 1 calc R . .
H22C H 0.0405 0.1870 0.5706 0.132 Uiso 1 1 calc R . .
C23 C -0.06331(17) 0.32150(17) 0.3468(2) 0.0583(12) Uani 1 1 d . . .
H23A H -0.1029 0.2897 0.3501 0.087 Uiso 1 1 calc R . .
H23B H -0.0398 0.3071 0.3107 0.087 Uiso 1 1 calc R . .
H23C H -0.0841 0.3671 0.3371 0.087 Uiso 1 1 calc R . .
C24 C 0.24110(15) 0.50898(15) 0.46976(16) 0.0339(9) Uani 1 1 d . . .
H24A H 0.2749 0.4796 0.4512 0.041 Uiso 1 1 calc R . .
H24B H 0.2601 0.5109 0.5188 0.041 Uiso 1 1 calc R . .
C25 C 0.24377(15) 0.57904(17) 0.44201(18) 0.0317(8) Uani 1 1 d . . .
C26 C 0.27674(16) 0.63210(19) 0.48240(19) 0.0471(10) Uani 1 1 d . . .
H26 H 0.2951 0.6248 0.5289 0.056 Uiso 1 1 calc R . .
C27 C 0.2831(2) 0.6960(2) 0.4552(2) 0.0584(13) Uani 1 1 d . . .
C28 C 0.25739(18) 0.70549(17) 0.3877(2) 0.0482(11) Uani 1 1 d . . .
H28 H 0.2626 0.7489 0.3692 0.058 Uiso 1 1 calc R . .
C29 C 0.22381(16) 0.65351(16) 0.34551(18) 0.0322(9) Uani 1 1 d . . .
C30 C 0.21549(14) 0.58958(15) 0.37407(17) 0.0246(8) Uani 1 1 d . . .
C31 C 0.3203(2) 0.7538(2) 0.4995(2) 0.1021(19) Uani 1 1 d . . .
H31A H 0.3738 0.7521 0.5028 0.153 Uiso 1 1 calc R . .
H31B H 0.3102 0.7492 0.5442 0.153 Uiso 1 1 calc R . .
H31C H 0.3008 0.7973 0.4800 0.153 Uiso 1 1 calc R . .
C32 C 0.19755(15) 0.66332(15) 0.27145(17) 0.0374(9) Uani 1 1 d . . .
H32A H 0.1437 0.6688 0.2604 0.056 Uiso 1 1 calc R . .
H32B H 0.2111 0.6236 0.2480 0.056 Uiso 1 1 calc R . .
H32C H 0.2207 0.7039 0.2576 0.056 Uiso 1 1 calc R . .
C33 C 0.03152(14) 0.60444(14) 0.32866(16) 0.0311(8) Uani 1 1 d . . .
H33A H -0.0044 0.6354 0.3413 0.047 Uiso 1 1 calc R . .
H33B H 0.0125 0.5883 0.2829 0.047 Uiso 1 1 calc R . .
H33C H 0.0784 0.6284 0.3311 0.047 Uiso 1 1 calc R . .
C34 C -0.03035(13) 0.51492(14) 0.37243(15) 0.0314(8) Uani 1 1 d . . .
H34A H -0.0259 0.4790 0.4061 0.047 Uiso 1 1 calc R . .
H34B H -0.0495 0.4957 0.3279 0.047 Uiso 1 1 calc R . .
H34C H -0.0643 0.5499 0.3815 0.047 Uiso 1 1 calc R . .
C35 C 0.11210(13) 0.53199(13) 0.11017(14) 0.0163(6) Uani 1 1 d . . .
C36 C 0.07061(13) 0.51815(13) 0.16190(15) 0.0170(7) Uani 1 1 d . . .
C37 C -0.00643(12) 0.53842(14) 0.13507(14) 0.0198(6) Uani 1 1 d . . .
C38 C -0.07168(12) 0.53157(14) 0.15618(14) 0.0231(7) Uani 1 1 d . . .
H38 H -0.0722 0.5136 0.1990 0.028 Uiso 1 1 calc R . .
C39 C -0.13711(14) 0.55200(14) 0.11222(16) 0.0283(8) Uani 1 1 d . . .
H39 H -0.1823 0.5475 0.1264 0.034 Uiso 1 1 calc R . .
C40 C -0.13948(14) 0.57832(14) 0.04958(16) 0.0257(8) Uani 1 1 d . . .
H40 H -0.1854 0.5913 0.0218 0.031 Uiso 1 1 calc R . .
C41 C -0.07252(14) 0.58600(13) 0.02654(15) 0.0200(7) Uani 1 1 d . . .
C42 C -0.06513(14) 0.60880(13) -0.03690(15) 0.0229(7) Uani 1 1 d . . .
H42 H -0.1073 0.6247 -0.0683 0.028 Uiso 1 1 calc R . .
C43 C 0.00294(14) 0.60800(13) -0.05336(15) 0.0247(7) Uani 1 1 d . . .
H43 H 0.0067 0.6241 -0.0961 0.030 Uiso 1 1 calc R . .
C44 C 0.06744(14) 0.58413(13) -0.00892(15) 0.0223(7) Uani 1 1 d . . .
H44 H 0.1134 0.5827 -0.0222 0.027 Uiso 1 1 calc R . .
C45 C 0.06246(13) 0.56315(13) 0.05328(15) 0.0180(7) Uani 1 1 d . . .
C46 C -0.00813(13) 0.56522(13) 0.07086(15) 0.0183(7) Uani 1 1 d . . .
C47 C 0.41409(13) 0.61583(14) 0.05211(15) 0.0242(8) Uani 1 1 d . . .
H47A H 0.4237 0.6650 0.0488 0.029 Uiso 1 1 calc R . .
H47B H 0.4232 0.5936 0.0114 0.029 Uiso 1 1 calc R . .
C48 C 0.46667(13) 0.58703(14) 0.11294(15) 0.0244(7) Uani 1 1 d . . .
H48A H 0.5178 0.5886 0.1060 0.029 Uiso 1 1 calc R . .
H48B H 0.4648 0.6152 0.1525 0.029 Uiso 1 1 calc R . .
C49 C 0.28819(14) 0.60683(14) -0.01297(15) 0.0227(7) Uani 1 1 d . . .
H49A H 0.2930 0.6520 -0.0326 0.027 Uiso 1 1 calc R . .
H49B H 0.2360 0.6016 -0.0097 0.027 Uiso 1 1 calc R . .
C50 C 0.30484(13) 0.55403(14) -0.05982(15) 0.0209(7) Uani 1 1 d . . .
C51 C 0.29845(14) 0.56975(15) -0.12707(16) 0.0281(8) Uani 1 1 d . . .
H51 H 0.2872 0.6151 -0.1414 0.034 Uiso 1 1 calc R . .
C52 C 0.30790(15) 0.52148(16) -0.17436(16) 0.0301(8) Uani 1 1 d . . .
C53 C 0.32569(13) 0.45615(16) -0.15097(15) 0.0289(8) Uani 1 1 d . . .
H53 H 0.3328 0.4224 -0.1820 0.035 Uiso 1 1 calc R . .
C54 C 0.33363(13) 0.43775(14) -0.08395(16) 0.0232(7) Uani 1 1 d . . .
C55 C 0.32184(13) 0.48678(14) -0.03739(15) 0.0198(7) Uani 1 1 d . . .
C56 C 0.29808(16) 0.54002(18) -0.24764(15) 0.0478(9) Uani 1 1 d . . .
H56A H 0.3017 0.4990 -0.2737 0.072 Uiso 1 1 calc R . .
H56B H 0.3367 0.5721 -0.2529 0.072 Uiso 1 1 calc R . .
H56C H 0.2494 0.5609 -0.2637 0.072 Uiso 1 1 calc R . .
C57 C 0.35240(15) 0.36683(14) -0.06021(16) 0.0325(8) Uani 1 1 d . . .
H57A H 0.3577 0.3384 -0.0981 0.049 Uiso 1 1 calc R . .
H57B H 0.3128 0.3487 -0.0405 0.049 Uiso 1 1 calc R . .
H57C H 0.3990 0.3669 -0.0265 0.049 Uiso 1 1 calc R . .
C58 C 0.30877(14) 0.66235(14) 0.09248(15) 0.0238(7) Uani 1 1 d . . .
H58A H 0.3154 0.7053 0.0695 0.029 Uiso 1 1 calc R . .
H58B H 0.2550 0.6563 0.0889 0.029 Uiso 1 1 calc R . .
C59 C 0.34510(14) 0.66985(14) 0.16485(15) 0.0211(7) Uani 1 1 d . . .
C60 C 0.37026(14) 0.73266(15) 0.19192(17) 0.0274(8) Uani 1 1 d . . .
H60 H 0.3689 0.7705 0.1630 0.033 Uiso 1 1 calc R . .
C61 C 0.39714(16) 0.74114(15) 0.25982(18) 0.0301(8) Uani 1 1 d . . .
C62 C 0.39865(14) 0.68484(15) 0.30098(16) 0.0304(8) Uani 1 1 d . . .
H62 H 0.4168 0.6901 0.3478 0.036 Uiso 1 1 calc R . .
C63 C 0.37457(14) 0.62106(15) 0.27611(16) 0.0241(7) Uani 1 1 d . . .
C64 C 0.34864(13) 0.61351(15) 0.20714(16) 0.0204(7) Uani 1 1 d . . .
C65 C 0.42431(17) 0.80866(15) 0.28889(17) 0.0462(10) Uani 1 1 d . . .
H65A H 0.4265 0.8405 0.2527 0.069 Uiso 1 1 calc R . .
H65B H 0.4738 0.8034 0.3177 0.069 Uiso 1 1 calc R . .
H65C H 0.3904 0.8262 0.3153 0.069 Uiso 1 1 calc R . .
C66 C 0.37335(14) 0.56110(14) 0.32177(15) 0.0297(8) Uani 1 1 d . . .
H66A H 0.3236 0.5415 0.3127 0.045 Uiso 1 1 calc R . .
H66B H 0.3870 0.5761 0.3684 0.045 Uiso 1 1 calc R . .
H66C H 0.4087 0.5268 0.3138 0.045 Uiso 1 1 calc R . .
C67 C 0.47895(12) 0.46785(14) 0.08337(14) 0.0260(7) Uani 1 1 d . . .
H67A H 0.5330 0.4703 0.0958 0.039 Uiso 1 1 calc R . .
H67B H 0.4619 0.4803 0.0362 0.039 Uiso 1 1 calc R . .
H67C H 0.4630 0.4215 0.0903 0.039 Uiso 1 1 calc R . .
C68 C 0.48070(13) 0.49904(14) 0.19593(15) 0.0270(8) Uani 1 1 d . . .
H68A H 0.4672 0.4526 0.2056 0.040 Uiso 1 1 calc R . .
H68B H 0.4626 0.5308 0.2254 0.040 Uiso 1 1 calc R . .
H68C H 0.5346 0.5027 0.2034 0.040 Uiso 1 1 calc R . .
C1C C 0.55489(19) 0.4362(2) 0.3764(2) 0.0923(16) Uani 1 1 d . . .
H1C1 H 0.5372 0.4738 0.3458 0.138 Uiso 1 1 calc R . .
H1C2 H 0.5477 0.3933 0.3517 0.138 Uiso 1 1 calc R . .
H1C3 H 0.6076 0.4425 0.3962 0.138 Uiso 1 1 calc R . .
C2C C 0.5104(2) 0.4348(2) 0.4333(2) 0.0854(15) Uani 1 1 d . . .
H2C1 H 0.4568 0.4308 0.4133 0.103 Uiso 1 1 calc R . .
H2C2 H 0.5255 0.3949 0.4624 0.103 Uiso 1 1 calc R . .
C3C C 0.52541(18) 0.5000(2) 0.4748(2) 0.0707(13) Uani 1 1 d . . .
H3C1 H 0.5149 0.5402 0.4453 0.085 Uiso 1 1 calc R . .
H3C2 H 0.5779 0.5017 0.4989 0.085 Uiso 1 1 calc R . .
O1D O 0.1545(3) 0.3032(4) 0.6972(3) 0.134(2) Uiso 0.524(2) 1 d PD A 1
C1D C 0.1778(5) 0.3442(4) 0.7571(5) 0.134(2) Uiso 0.524(2) 1 d PD A 1
H1D1 H 0.2139 0.3789 0.7503 0.160 Uiso 0.524(2) 1 calc PR A 1
H1D2 H 0.1347 0.3673 0.7682 0.160 Uiso 0.524(2) 1 calc PR A 1
C2D C 0.2111(5) 0.2987(5) 0.8101(4) 0.134(2) Uiso 0.524(2) 1 d PD A 1
H2D1 H 0.2558 0.3195 0.8384 0.160 Uiso 0.524(2) 1 calc PR A 1
H2D2 H 0.1759 0.2882 0.8386 0.160 Uiso 0.524(2) 1 calc PR A 1
C3D C 0.2293(5) 0.2409(4) 0.7805(5) 0.134(2) Uiso 0.524(2) 1 d PD A 1
H3D1 H 0.2012 0.2019 0.7926 0.160 Uiso 0.524(2) 1 calc PR A 1
H3D2 H 0.2827 0.2313 0.7966 0.160 Uiso 0.524(2) 1 calc PR A 1
C4D C 0.2125(5) 0.2493(4) 0.7096(5) 0.134(2) Uiso 0.524(2) 1 d PD A 1
H4D1 H 0.1935 0.2065 0.6868 0.160 Uiso 0.524(2) 1 calc PR A 1
H4D2 H 0.2569 0.2637 0.6938 0.160 Uiso 0.524(2) 1 calc PR A 1
O1E O 0.3996(4) 0.2865(4) 0.6427(4) 0.052(2) Uiso 0.309(4) 1 d PD B 2
C1E C 0.4152(5) 0.3220(6) 0.7078(5) 0.052(2) Uiso 0.309(4) 1 d PD B 2
H1E1 H 0.4205 0.2887 0.7446 0.063 Uiso 0.309(4) 1 calc PR B 2
H1E2 H 0.4620 0.3477 0.7135 0.063 Uiso 0.309(4) 1 calc PR B 2
C2E C 0.3554(5) 0.3676(5) 0.7098(5) 0.052(2) Uiso 0.309(4) 1 d PD B 2
H2E1 H 0.3232 0.3482 0.7377 0.063 Uiso 0.309(4) 1 calc PR B 2
H2E2 H 0.3749 0.4115 0.7296 0.063 Uiso 0.309(4) 1 calc PR B 2
C3E C 0.3140(5) 0.3775(5) 0.6428(5) 0.052(2) Uiso 0.309(4) 1 d PD B 2
H3E1 H 0.3289 0.4204 0.6244 0.063 Uiso 0.309(4) 1 calc PR B 2
H3E2 H 0.2604 0.3797 0.6418 0.063 Uiso 0.309(4) 1 calc PR B 2
C4E C 0.3304(5) 0.3184(6) 0.6028(5) 0.052(2) Uiso 0.309(4) 1 d PD B 2
H4E1 H 0.3379 0.3336 0.5588 0.063 Uiso 0.309(4) 1 calc PR B 2
H4E2 H 0.2890 0.2855 0.5954 0.063 Uiso 0.309(4) 1 calc PR B 2
O1F O 0.3830(4) 0.3611(4) 0.6025(4) 0.206(3) Uiso 0.617(5) 1 d PD C 3
C1F C 0.3283(6) 0.3036(6) 0.5905(5) 0.206(3) Uiso 0.617(5) 1 d PD C 3
H1F1 H 0.2773 0.3213 0.5838 0.247 Uiso 0.617(5) 1 calc PR C 3
H1F2 H 0.3326 0.2780 0.5500 0.247 Uiso 0.617(5) 1 calc PR C 3
C2F C 0.3449(6) 0.2593(5) 0.6491(6) 0.206(3) Uiso 0.617(5) 1 d PD C 3
H2F1 H 0.3944 0.2381 0.6568 0.247 Uiso 0.617(5) 1 calc PR C 3
H2F2 H 0.3063 0.2249 0.6500 0.247 Uiso 0.617(5) 1 calc PR C 3
C3F C 0.3412(6) 0.3200(6) 0.6937(5) 0.206(3) Uiso 0.617(5) 1 d PD C 3
H3F1 H 0.2926 0.3430 0.6815 0.247 Uiso 0.617(5) 1 calc PR C 3
H3F2 H 0.3515 0.3071 0.7415 0.247 Uiso 0.617(5) 1 calc PR C 3
C4F C 0.4022(6) 0.3634(5) 0.6779(5) 0.206(3) Uiso 0.617(5) 1 d PD C 3
H4F1 H 0.4004 0.4103 0.6948 0.247 Uiso 0.617(5) 1 calc PR C 3
H4F2 H 0.4516 0.3437 0.6963 0.247 Uiso 0.617(5) 1 calc PR C 3
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'
Al Al 0.0645 0.0514 '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_3
_geom_angle_publ_flag
N5 Pd1 N1 177.77(9) . yes
N5 Pd1 N6 81.68(9) . yes
N1 Pd1 N6 97.86(9) . yes
N5 Pd1 N2 98.33(9) . yes
N1 Pd1 N2 81.77(9) . yes
N6 Pd1 N2 170.67(9) . yes
O3 Al2 O4 178.20(10) . ?
O3 Al2 O6 87.70(9) . ?
O4 Al2 O6 90.89(9) . ?
O3 Al2 O1 89.34(8) . ?
O4 Al2 O1 92.01(8) . ?
O6 Al2 O1 99.69(8) . ?
O3 Al2 N3 89.30(9) . ?
O4 Al2 N3 91.90(9) . ?
O6 Al2 N3 169.99(8) . ?
O1 Al2 N3 89.82(9) . ?
O3 Al2 N4 89.26(8) . ?
O4 Al2 N4 89.56(8) . ?
O6 Al2 N4 87.94(9) . ?
O1 Al2 N4 172.17(10) . ?
N3 Al2 N4 82.46(9) . ?
O7 Al3 O8 178.34(10) . ?
O7 Al3 O2 88.10(9) . ?
O8 Al3 O2 90.46(9) . ?
O7 Al3 O5 89.57(8) . ?
O8 Al3 O5 91.46(8) . ?
O2 Al3 O5 98.48(8) . ?
O7 Al3 N7 89.31(9) . ?
O8 Al3 N7 92.00(9) . ?
O2 Al3 N7 171.49(8) . ?
O5 Al3 N7 89.60(8) . ?
O7 Al3 N8 89.84(8) . ?
O8 Al3 N8 89.32(9) . ?
O2 Al3 N8 88.92(8) . ?
O5 Al3 N8 172.55(9) . ?
N7 Al3 N8 82.97(8) . ?
N1 O1 Al2 121.30(15) . ?
N2 O2 Al3 117.90(14) . ?
C21 O3 Al2 135.8(2) . ?
C30 O4 Al2 132.05(18) . ?
N5 O5 Al3 119.31(15) . ?
N6 O6 Al2 117.89(14) . ?
C55 O7 Al3 135.74(19) . ?
C64 O8 Al3 133.49(18) . ?
C1 N1 O1 119.5(2) . ?
C1 N1 Pd1 112.35(18) . ?
O1 N1 Pd1 128.11(15) . ?
C2 N2 O2 120.8(2) . ?
C2 N2 Pd1 112.34(17) . ?
O2 N2 Pd1 126.40(17) . ?
C13 N3 C24 111.2(2) . ?
C13 N3 C15 109.0(2) . ?
C24 N3 C15 105.8(2) . ?
C13 N3 Al2 109.48(17) . ?
C24 N3 Al2 110.41(17) . ?
C15 N3 Al2 110.85(18) . ?
C14 N4 C33 108.5(2) . ?
C14 N4 C34 109.8(2) . ?
C33 N4 C34 106.4(2) . ?
C14 N4 Al2 106.90(16) . ?
C33 N4 Al2 113.56(15) . ?
C34 N4 Al2 111.60(16) . ?
C35 N5 O5 119.5(2) . ?
C35 N5 Pd1 112.42(17) . ?
O5 N5 Pd1 127.69(15) . ?
C36 N6 O6 120.3(2) . ?
C36 N6 Pd1 111.87(17) . ?
O6 N6 Pd1 126.94(17) . ?
C49 N7 C47 109.4(2) . ?
C49 N7 C58 105.9(2) . ?
C47 N7 C58 110.9(2) . ?
C49 N7 Al3 111.11(16) . ?
C47 N7 Al3 108.80(16) . ?
C58 N7 Al3 110.76(16) . ?
C68 N8 C67 107.0(2) . ?
C68 N8 C48 108.2(2) . ?
C67 N8 C48 110.6(2) . ?
C68 N8 Al3 112.92(15) . ?
C67 N8 Al3 111.84(16) . ?
C48 N8 Al3 106.24(15) . ?
N1 C1 C3 135.3(3) . ?
N1 C1 C2 116.4(2) . ?
C3 C1 C2 108.3(2) . ?
N2 C2 C11 136.0(2) . ?
N2 C2 C1 116.8(2) . ?
C11 C2 C1 107.0(2) . ?
C4 C3 C12 118.7(3) . ?
C4 C3 C1 135.7(2) . ?
C12 C3 C1 105.6(2) . ?
C3 C4 C5 118.5(3) . ?
C6 C5 C4 122.2(3) . ?
C5 C6 C7 120.4(3) . ?
C12 C7 C6 117.1(3) . ?
C12 C7 C8 115.5(3) . ?
C6 C7 C8 127.4(3) . ?
C9 C8 C7 121.2(3) . ?
C8 C9 C10 122.3(3) . ?
C11 C10 C9 117.8(3) . ?
C10 C11 C12 119.3(3) . ?
C10 C11 C2 134.6(3) . ?
C12 C11 C2 106.1(2) . ?
C7 C12 C11 124.0(2) . ?
C7 C12 C3 123.0(3) . ?
C11 C12 C3 113.0(2) . ?
N3 C13 C14 112.1(2) . ?
N4 C14 C13 111.2(2) . ?
N3 C15 C16 115.4(2) . ?
C17 C16 C21 120.2(3) . ?
C17 C16 C15 119.2(3) . ?
C21 C16 C15 120.5(3) . ?
C18 C17 C16 121.6(4) . ?
C19 C18 C17 117.2(3) . ?
C19 C18 C22 122.2(4) . ?
C17 C18 C22 120.6(4) . ?
C18 C19 C20 124.5(4) . ?
C19 C20 C21 116.9(4) . ?
C19 C20 C23 123.1(3) . ?
C21 C20 C23 120.0(3) . ?
O3 C21 C16 122.6(3) . ?
O3 C21 C20 117.7(3) . ?
C16 C21 C20 119.7(3) . ?
N3 C24 C25 115.4(3) . ?
C26 C25 C30 120.2(3) . ?
C26 C25 C24 121.0(3) . ?
C30 C25 C24 118.8(3) . ?
C25 C26 C27 120.4(4) . ?
C28 C27 C26 119.1(3) . ?
C28 C27 C31 120.6(4) . ?
C26 C27 C31 120.3(4) . ?
C27 C28 C29 122.2(4) . ?
C28 C29 C30 118.2(4) . ?
C28 C29 C32 122.2(3) . ?
C30 C29 C32 119.6(3) . ?
O4 C30 C25 120.4(3) . ?
O4 C30 C29 119.8(3) . ?
C25 C30 C29 119.8(3) . ?
N5 C35 C45 135.5(2) . ?
N5 C35 C36 115.7(2) . ?
C45 C35 C36 108.6(2) . ?
N6 C36 C35 117.8(2) . ?
N6 C36 C37 134.5(2) . ?
C35 C36 C37 107.5(2) . ?
C38 C37 C46 119.3(2) . ?
C38 C37 C36 134.8(3) . ?
C46 C37 C36 105.7(2) . ?
C37 C38 C39 117.7(3) . ?
C40 C39 C38 123.6(2) . ?
C39 C40 C41 119.8(3) . ?
C46 C41 C42 116.8(2) . ?
C46 C41 C40 115.8(3) . ?
C42 C41 C40 127.3(3) . ?
C43 C42 C41 120.3(3) . ?
C42 C43 C44 122.4(3) . ?
C45 C44 C43 118.7(2) . ?
C44 C45 C46 118.8(3) . ?
C44 C45 C35 135.8(2) . ?
C46 C45 C35 105.2(2) . ?
C41 C46 C37 123.9(2) . ?
C41 C46 C45 122.9(3) . ?
C37 C46 C45 113.0(2) . ?
N7 C47 C48 111.6(2) . ?
N8 C48 C47 111.1(2) . ?
N7 C49 C50 115.7(2) . ?
C51 C50 C55 119.6(3) . ?
C51 C50 C49 119.8(3) . ?
C55 C50 C49 120.4(3) . ?
C50 C51 C52 122.7(3) . ?
C53 C52 C51 116.6(3) . ?
C53 C52 C56 122.2(3) . ?
C51 C52 C56 121.2(3) . ?
C52 C53 C54 123.1(3) . ?
C53 C54 C55 119.4(3) . ?
C53 C54 C57 121.9(3) . ?
C55 C54 C57 118.7(3) . ?
O7 C55 C54 118.8(3) . ?
O7 C55 C50 122.6(3) . ?
C54 C55 C50 118.6(3) . ?
C59 C58 N7 116.7(2) . ?
C60 C59 C64 119.4(3) . ?
C60 C59 C58 121.4(3) . ?
C64 C59 C58 119.0(3) . ?
C61 C60 C59 121.5(3) . ?
C60 C61 C62 118.0(3) . ?
C60 C61 C65 121.5(3) . ?
C62 C61 C65 120.5(3) . ?
C61 C62 C63 122.4(3) . ?
C62 C63 C64 118.5(3) . ?
C62 C63 C66 121.8(3) . ?
C64 C63 C66 119.7(3) . ?
O8 C64 C63 119.4(3) . ?
O8 C64 C59 120.6(3) . ?
C63 C64 C59 120.0(3) . ?
C3C C2C C1C 109.7(3) . ?
C2C C3C C3C 108.0(4) 3_666 ?
C1D O1D C4D 100.6(6) . ?
C2D C1D O1D 106.9(7) . ?
C3D C2D C1D 106.9(7) . ?
C2D C3D C4D 109.6(7) . ?
C3D C4D O1D 104.0(6) . ?
C1E O1E C4E 105.5(6) . ?
C2E C1E O1E 109.0(7) . ?
C3E C2E C1E 108.1(7) . ?
C2E C3E C4E 106.9(7) . ?
C3E C4E O1E 106.3(6) . ?
C1F O1F C4F 100.8(6) . ?
C2F C1F O1F 107.6(8) . ?
C1F C2F C3F 89.8(7) . ?
C4F C3F C2F 100.5(8) . ?
O1F C4F C3F 100.7(7) . ?
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 N5 2.011(2) . yes
Pd1 N1 2.014(2) . yes
Pd1 N6 2.0160(19) . yes
Pd1 N2 2.0198(19) . yes
Al2 O3 1.8038(18) . ?
Al2 O4 1.8133(19) . ?
Al2 O6 1.872(2) . ?
Al2 O1 1.9126(18) . ?
Al2 N3 2.112(3) . ?
Al2 N4 2.203(2) . ?
Al3 O7 1.807(2) . ?
Al3 O8 1.808(2) . ?
Al3 O2 1.8900(19) . ?
Al3 O5 1.9133(17) . ?
Al3 N7 2.124(2) . ?
Al3 N8 2.191(2) . ?
O1 N1 1.335(2) . ?
O2 N2 1.332(2) . ?
O3 C21 1.326(3) . ?
O4 C30 1.339(3) . ?
O5 N5 1.339(2) . ?
O6 N6 1.334(2) . ?
O7 C55 1.322(3) . ?
O8 C64 1.344(3) . ?
N1 C1 1.304(3) . ?
N2 C2 1.289(3) . ?
N3 C13 1.486(3) . ?
N3 C24 1.495(3) . ?
N3 C15 1.496(3) . ?
N4 C14 1.478(4) . ?
N4 C33 1.486(3) . ?
N4 C34 1.494(3) . ?
N5 C35 1.304(3) . ?
N6 C36 1.282(3) . ?
N7 C49 1.483(3) . ?
N7 C47 1.491(3) . ?
N7 C58 1.498(3) . ?
N8 C68 1.476(3) . ?
N8 C67 1.488(3) . ?
N8 C48 1.492(3) . ?
C1 C3 1.452(4) . ?
C1 C2 1.478(3) . ?
C2 C11 1.464(3) . ?
C3 C4 1.368(4) . ?
C3 C12 1.420(3) . ?
C4 C5 1.417(4) . ?
C5 C6 1.373(3) . ?
C6 C7 1.398(4) . ?
C7 C12 1.390(4) . ?
C7 C8 1.427(3) . ?
C8 C9 1.363(4) . ?
C9 C10 1.426(4) . ?
C10 C11 1.376(3) . ?
C11 C12 1.412(4) . ?
C13 C14 1.514(4) . ?
C15 C16 1.502(4) . ?
C16 C17 1.396(4) . ?
C16 C21 1.400(4) . ?
C17 C18 1.390(4) . ?
C18 C19 1.379(5) . ?
C18 C22 1.518(5) . ?
C19 C20 1.399(5) . ?
C20 C21 1.426(4) . ?
C20 C23 1.479(5) . ?
C24 C25 1.499(4) . ?
C25 C26 1.389(4) . ?
C25 C30 1.392(4) . ?
C26 C27 1.393(5) . ?
C27 C28 1.373(5) . ?
C27 C31 1.524(5) . ?
C28 C29 1.396(4) . ?
C29 C30 1.413(4) . ?
C29 C32 1.502(4) . ?
C35 C45 1.453(4) . ?
C35 C36 1.468(3) . ?
C36 C37 1.469(3) . ?
C37 C38 1.379(3) . ?
C37 C46 1.413(4) . ?
C38 C39 1.401(4) . ?
C39 C40 1.377(4) . ?
C40 C41 1.431(3) . ?
C41 C46 1.393(4) . ?
C41 C42 1.412(4) . ?
C42 C43 1.377(3) . ?
C43 C44 1.415(4) . ?
C44 C45 1.364(4) . ?
C45 C46 1.434(3) . ?
C47 C48 1.514(4) . ?
C49 C50 1.495(4) . ?
C50 C51 1.393(4) . ?
C50 C55 1.416(4) . ?
C51 C52 1.398(4) . ?
C52 C53 1.388(4) . ?
C52 C56 1.518(4) . ?
C53 C54 1.398(4) . ?
C54 C55 1.410(4) . ?
C54 C57 1.496(4) . ?
C58 C59 1.496(4) . ?
C59 C60 1.394(4) . ?
C59 C64 1.402(4) . ?
C60 C61 1.382(4) . ?
C61 C62 1.391(4) . ?
C61 C65 1.499(4) . ?
C62 C63 1.393(4) . ?
C63 C64 1.398(4) . ?
C63 C66 1.512(4) . ?
C1C C2C 1.572(5) . ?
C2C C3C 1.534(5) . ?
C3C C3C 1.545(6) 3_666 ?
O1D C1D 1.453(7) . ?
O1D C4D 1.494(7) . ?
C1D C2D 1.438(7) . ?
C2D C3D 1.369(7) . ?
C3D C4D 1.427(7) . ?
O1E C1E 1.478(7) . ?
O1E C4E 1.499(8) . ?
C1E C2E 1.436(7) . ?
C2E C3E 1.432(7) . ?
C3E C4E 1.496(7) . ?
O1F C1F 1.507(8) . ?
O1F C4F 1.508(7) . ?
C1F C2F 1.463(8) . ?
C2F C3F 1.516(7) . ?
C3F C4F 1.510(7) . ?
