#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/93/7019388.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_7019388
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         'C92 H120 Al2 N8 O8, 4(C4 H8 O)'
_chemical_formula_sum            'C108 H152 Al2 N8 O12'
_chemical_formula_weight         1808.34
_chemical_name_systematic
;

?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.660(2)
_cell_angle_beta                 103.176(2)
_cell_angle_gamma                106.624(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9403(6)
_cell_length_b                   12.7271(7)
_cell_length_c                   17.7934(9)
_cell_measurement_reflns_used    9551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.61
_cell_measurement_theta_min      2.42
_cell_volume                     2454.4(2)
_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 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       'ω scans; 13 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10751
_diffrn_reflns_theta_full        27.71
_diffrn_reflns_theta_max         27.71
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9962
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             978
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.445
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.445
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0643
_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/s²(Fo²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                8322
_reflns_number_total             10751
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30285c.txt
_cod_data_source_block           mrr11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7019388
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.25186(6) 0.74258(6) 0.64938(5) 0.01205(18) Uani 1 1 d .
O1 O 0.25110(13) 0.67875(13) 0.54774(9) 0.0131(4) Uani 1 1 d .
O2 O -0.16738(13) 0.39285(13) 0.32141(10) 0.0143(4) Uani 1 1 d .
O3 O 0.39416(12) 0.71901(13) 0.68486(9) 0.0130(4) Uani 1 1 d .
O4 O 0.10496(13) 0.76134(13) 0.60989(9) 0.0130(4) Uani 1 1 d .
N1 N 0.14330(16) 0.60930(16) 0.49691(12) 0.0122(5) Uani 1 1 d .
N2 N -0.06360(16) 0.45770(15) 0.37766(12) 0.0127(5) Uani 1 1 d .
N3 N 0.27504(16) 0.83732(16) 0.76308(12) 0.0123(5) Uani 1 1 d .
N4 N 0.34625(16) 0.91029(16) 0.63429(12) 0.0144(5) Uani 1 1 d .
C1 C 0.1413(2) 0.59346(19) 0.42309(15) 0.0113(6) Uani 1 1 d .
C2 C 0.0289(2) 0.52164(19) 0.36019(14) 0.0121(6) Uani 1 1 d .
C3 C 0.2325(2) 0.63906(19) 0.38242(15) 0.0128(6) Uani 1 1 d .
C4 C 0.3547(2) 0.70121(19) 0.40662(15) 0.0150(6) Uani 1 1 d .
H4 H 0.3981 0.7275 0.4614 0.018 Uiso 1 1 calc R
C5 C 0.4141(2) 0.7249(2) 0.34779(15) 0.0157(6) Uani 1 1 d .
H5 H 0.4986 0.7674 0.3642 0.019 Uiso 1 1 calc R
C6 C 0.3552(2) 0.6893(2) 0.26826(16) 0.0178(6) Uani 1 1 d .
H6 H 0.3991 0.7077 0.2311 0.021 Uiso 1 1 calc R
C7 C 0.2288(2) 0.6249(2) 0.24076(15) 0.0152(6) Uani 1 1 d .
C8 C 0.1540(2) 0.5789(2) 0.16139(16) 0.0196(7) Uani 1 1 d .
H8 H 0.1877 0.5928 0.1189 0.024 Uiso 1 1 calc R
C9 C 0.0328(2) 0.5141(2) 0.14491(16) 0.0209(7) Uani 1 1 d .
H9 H -0.0154 0.4856 0.0912 0.025 Uiso 1 1 calc R
C10 C -0.0210(2) 0.4892(2) 0.20566(15) 0.0181(6) Uani 1 1 d .
H10 H -0.1041 0.4433 0.1930 0.022 Uiso 1 1 calc R
C11 C 0.0480(2) 0.5320(2) 0.28323(15) 0.0125(6) Uani 1 1 d .
C12 C 0.1720(2) 0.60156(19) 0.29991(15) 0.0115(6) Uani 1 1 d .
C13 C 0.3505(2) 0.95696(19) 0.77353(15) 0.0163(6) Uani 1 1 d .
H13A H 0.4378 0.9661 0.7942 0.020 Uiso 1 1 calc R
H13B H 0.3293 1.0061 0.8127 0.020 Uiso 1 1 calc R
C14 C 0.3290(2) 0.9923(2) 0.69524(15) 0.0187(6) Uani 1 1 d .
H14A H 0.2451 0.9951 0.6786 0.022 Uiso 1 1 calc R
H14B H 0.3870 1.0685 0.7014 0.022 Uiso 1 1 calc R
C15 C 0.3359(2) 0.7900(2) 0.82558(15) 0.0149(6) Uani 1 1 d .
H15A H 0.2812 0.7131 0.8213 0.018 Uiso 1 1 calc R
H15B H 0.3444 0.8362 0.8779 0.018 Uiso 1 1 calc R
C16 C 0.4596(2) 0.7831(2) 0.82465(15) 0.0140(6) Uani 1 1 d .
C17 C 0.5482(2) 0.80521(19) 0.89696(15) 0.0149(6) Uani 1 1 d .
H17 H 0.5351 0.8382 0.9443 0.018 Uiso 1 1 calc R
C18 C 0.6549(2) 0.7802(2) 0.90130(15) 0.0151(6) Uani 1 1 d .
C19 C 0.6693(2) 0.73221(19) 0.82984(15) 0.0150(6) Uani 1 1 d .
H19 H 0.7417 0.7143 0.8319 0.018 Uiso 1 1 calc R
C20 C 0.5852(2) 0.7086(2) 0.75549(15) 0.0136(6) Uani 1 1 d .
C21 C 0.4773(2) 0.73778(19) 0.75326(15) 0.0135(6) Uani 1 1 d .
C22 C 0.7520(2) 0.7993(2) 0.97980(15) 0.0184(6) Uani 1 1 d .
C23 C 0.7666(2) 0.6866(2) 0.99145(16) 0.0295(7) Uani 1 1 d .
H23A H 0.7869 0.6512 0.9459 0.044 Uiso 1 1 calc R
H23B H 0.6901 0.6367 0.9960 0.044 Uiso 1 1 calc R
H23C H 0.8322 0.6996 1.0400 0.044 Uiso 1 1 calc R
C24 C 0.7197(2) 0.8518(2) 1.05028(15) 0.0259(7) Uani 1 1 d .
H24A H 0.7855 0.8653 1.0988 0.039 Uiso 1 1 calc R
H24B H 0.6438 0.8006 1.0546 0.039 Uiso 1 1 calc R
H24C H 0.7088 0.9235 1.0432 0.039 Uiso 1 1 calc R
C25 C 0.8754(2) 0.8777(2) 0.97799(16) 0.0303(8) Uani 1 1 d .
H25A H 0.8686 0.9511 0.9720 0.045 Uiso 1 1 calc R
H25B H 0.8989 0.8444 0.9332 0.045 Uiso 1 1 calc R
H25C H 0.9375 0.8876 1.0276 0.045 Uiso 1 1 calc R
C26 C 0.6017(2) 0.6462(2) 0.68049(15) 0.0165(6) Uani 1 1 d .
C27 C 0.7277(2) 0.6305(2) 0.69620(16) 0.0247(7) Uani 1 1 d .
H27A H 0.7354 0.5911 0.6469 0.037 Uiso 1 1 calc R
H27B H 0.7359 0.5861 0.7363 0.037 Uiso 1 1 calc R
H27C H 0.7918 0.7045 0.7154 0.037 Uiso 1 1 calc R
C28 C 0.5905(2) 0.7078(2) 0.61274(15) 0.0203(7) Uani 1 1 d .
H28A H 0.6030 0.6650 0.5666 0.030 Uiso 1 1 calc R
H28B H 0.6523 0.7831 0.6301 0.030 Uiso 1 1 calc R
H28C H 0.5091 0.7148 0.5983 0.030 Uiso 1 1 calc R
C29 C 0.5025(2) 0.5291(2) 0.65203(16) 0.0249(7) Uani 1 1 d .
H29A H 0.4218 0.5378 0.6422 0.037 Uiso 1 1 calc R
H29B H 0.5125 0.4860 0.6929 0.037 Uiso 1 1 calc R
H29C H 0.5099 0.4889 0.6029 0.037 Uiso 1 1 calc R
C30 C 0.15292(19) 0.8296(2) 0.77526(14) 0.0141(6) Uani 1 1 d .
H30A H 0.1088 0.7498 0.7727 0.017 Uiso 1 1 calc R
H30B H 0.1665 0.8730 0.8295 0.017 Uiso 1 1 calc R
C31 C 0.07209(19) 0.8706(2) 0.71839(14) 0.0118(6) Uani 1 1 d .
C32 C 0.0178(2) 0.94542(19) 0.74600(15) 0.0151(6) Uani 1 1 d .
H32 H 0.0405 0.9772 0.8013 0.018 Uiso 1 1 calc R
C33 C -0.0688(2) 0.97535(19) 0.69524(15) 0.0119(6) Uani 1 1 d .
C34 C -0.10469(19) 0.92033(19) 0.61528(15) 0.0131(6) Uani 1 1 d .
H34 H -0.1664 0.9371 0.5800 0.016 Uiso 1 1 calc R
C35 C -0.0560(2) 0.8422(2) 0.58360(15) 0.0125(6) Uani 1 1 d .
C36 C 0.0420(2) 0.82293(19) 0.63597(15) 0.0135(6) Uani 1 1 d .
C37 C -0.1227(2) 1.0615(2) 0.72720(15) 0.0154(6) Uani 1 1 d .
C38 C -0.0209(2) 1.1729(2) 0.77038(15) 0.0216(7) Uani 1 1 d .
H38A H 0.0356 1.1607 0.8149 0.032 Uiso 1 1 calc R
H38B H -0.0563 1.2280 0.7904 0.032 Uiso 1 1 calc R
H38C H 0.0233 1.2015 0.7335 0.032 Uiso 1 1 calc R
C39 C -0.1903(2) 1.0177(2) 0.78584(15) 0.0232(7) Uani 1 1 d .
H39A H -0.1326 1.0075 0.8307 0.035 Uiso 1 1 calc R
H39B H -0.2545 0.9453 0.7591 0.035 Uiso 1 1 calc R
H39C H -0.2268 1.0722 0.8052 0.035 Uiso 1 1 calc R
C40 C -0.2112(2) 1.0857(2) 0.66114(15) 0.0196(7) Uani 1 1 d .
H40A H -0.2440 1.1410 0.6841 0.029 Uiso 1 1 calc R
H40B H -0.2783 1.0158 0.6328 0.029 Uiso 1 1 calc R
H40C H -0.1683 1.1158 0.6241 0.029 Uiso 1 1 calc R
C41 C -0.1122(2) 0.7736(2) 0.49708(15) 0.0145(6) Uani 1 1 d .
C42 C -0.0221(2) 0.7980(2) 0.44790(14) 0.0189(6) Uani 1 1 d .
H42A H -0.0626 0.7559 0.3928 0.028 Uiso 1 1 calc R
H42B H 0.0477 0.7747 0.4696 0.028 Uiso 1 1 calc R
H42C H 0.0063 0.8789 0.4499 0.028 Uiso 1 1 calc R
C43 C -0.1526(2) 0.64755(19) 0.49595(15) 0.0174(6) Uani 1 1 d .
H43A H -0.1910 0.6037 0.4411 0.026 Uiso 1 1 calc R
H43B H -0.2112 0.6311 0.5268 0.026 Uiso 1 1 calc R
H43C H -0.0814 0.6272 0.5193 0.026 Uiso 1 1 calc R
C44 C -0.2253(2) 0.8006(2) 0.45501(15) 0.0219(7) Uani 1 1 d .
H44A H -0.2009 0.8800 0.4522 0.033 Uiso 1 1 calc R
H44B H -0.2854 0.7866 0.4849 0.033 Uiso 1 1 calc R
H44C H -0.2613 0.7525 0.4012 0.033 Uiso 1 1 calc R
C45 C 0.47784(19) 0.9333(2) 0.64375(15) 0.0196(7) Uani 1 1 d .
H45A H 0.5152 1.0110 0.6401 0.029 Uiso 1 1 calc R
H45B H 0.4887 0.8811 0.6018 0.029 Uiso 1 1 calc R
H45C H 0.5169 0.9232 0.6956 0.029 Uiso 1 1 calc R
C46 C 0.2942(2) 0.9287(2) 0.55507(15) 0.0210(7) Uani 1 1 d .
H46A H 0.2085 0.9223 0.5481 0.031 Uiso 1 1 calc R
H46B H 0.2997 0.8719 0.5136 0.031 Uiso 1 1 calc R
H46C H 0.3400 1.0040 0.5513 0.031 Uiso 1 1 calc R
O1C O 0.56829(16) 0.67502(17) 0.15767(13) 0.0379(6) Uani 1 1 d .
C1C C 0.5235(3) 0.5566(2) 0.12794(18) 0.0423(9) Uani 1 1 d .
H1C1 H 0.4907 0.5380 0.0694 0.051 Uiso 1 1 calc R
H1C2 H 0.4573 0.5216 0.1504 0.051 Uiso 1 1 calc R
C2C C 0.6277(3) 0.5133(2) 0.15158(19) 0.0454(9) Uani 1 1 d .
H2C1 H 0.6643 0.5028 0.1076 0.055 Uiso 1 1 calc R
H2C2 H 0.6001 0.4405 0.1667 0.055 Uiso 1 1 calc R
C3C C 0.7174(2) 0.6025(2) 0.2211(2) 0.0474(10) Uani 1 1 d .
H3C1 H 0.8001 0.6243 0.2139 0.057 Uiso 1 1 calc R
H3C2 H 0.7205 0.5762 0.2709 0.057 Uiso 1 1 calc R
C4C C 0.6695(3) 0.6991(2) 0.22243(18) 0.0421(9) Uani 1 1 d .
H4C1 H 0.6467 0.7144 0.2721 0.051 Uiso 1 1 calc R
H4C2 H 0.7340 0.7675 0.2213 0.051 Uiso 1 1 calc R
O1D O 0.20451(17) 0.68081(18) -0.01210(13) 0.0529(7) Uani 1 1 d .
C1D C 0.1706(3) 0.7773(3) 0.0080(2) 0.0636(12) Uani 1 1 d .
H1D1 H 0.1280 0.7695 0.0496 0.076 Uiso 1 1 calc R
H1D2 H 0.1156 0.7874 -0.0392 0.076 Uiso 1 1 calc R
C2D C 0.2869(4) 0.8755(3) 0.0378(2) 0.0647(12) Uani 1 1 d .
H2D1 H 0.3121 0.9051 -0.0063 0.078 Uiso 1 1 calc R
H2D2 H 0.2798 0.9370 0.0757 0.078 Uiso 1 1 calc R
C3D C 0.3722(3) 0.8225(3) 0.07750(19) 0.0469(10) Uani 1 1 d .
H3D1 H 0.3665 0.8194 0.1318 0.056 Uiso 1 1 calc R
H3D2 H 0.4575 0.8644 0.0804 0.056 Uiso 1 1 calc R
C4D C 0.3295(2) 0.7057(2) 0.02479(18) 0.0335(8) Uani 1 1 d .
H4D1 H 0.3747 0.7039 -0.0154 0.040 Uiso 1 1 calc R
H4D2 H 0.3423 0.6505 0.0566 0.040 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'
Al Al 0.0645 0.0514 '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
O3 Al1 O4 177.61(9) . .
O3 Al1 O1 86.96(8) . .
O4 Al1 O1 91.00(8) . .
O3 Al1 O2 89.77(7) . 2_566
O4 Al1 O2 89.32(7) . 2_566
O1 Al1 O2 99.38(7) . 2_566
O3 Al1 N3 90.35(8) . .
O4 Al1 N3 91.86(8) . .
O1 Al1 N3 170.78(8) . .
O2 Al1 N3 89.42(8) 2_566 .
O3 Al1 N4 91.58(7) . .
O4 Al1 N4 89.66(8) . .
O1 Al1 N4 89.70(8) . .
O2 Al1 N4 170.88(8) 2_566 .
N3 Al1 N4 81.56(8) . .
N1 O1 Al1 117.86(13) . .
N2 O2 Al1 113.03(13) . 2_566
C21 O3 Al1 138.11(16) . .
C36 O4 Al1 135.89(15) . .
C1 N1 O1 114.44(18) . .
C2 N2 O2 122.0(2) . .
C15 N3 C13 108.82(18) . .
C15 N3 C30 106.17(17) . .
C13 N3 C30 110.74(18) . .
C15 N3 Al1 110.50(14) . .
C13 N3 Al1 110.62(14) . .
C30 N3 Al1 109.90(14) . .
C45 N4 C14 109.82(18) . .
C45 N4 C46 106.22(18) . .
C14 N4 C46 108.15(18) . .
C45 N4 Al1 113.75(14) . .
C14 N4 Al1 105.99(14) . .
C46 N4 Al1 112.82(14) . .
N1 C1 C2 120.8(2) . .
N1 C1 C3 132.6(2) . .
C2 C1 C3 106.5(2) . .
N2 C2 C11 130.2(2) . .
N2 C2 C1 121.1(2) . .
C11 C2 C1 108.6(2) . .
C4 C3 C12 118.7(2) . .
C4 C3 C1 134.9(2) . .
C12 C3 C1 106.34(19) . .
C3 C4 C5 118.2(2) . .
C6 C5 C4 122.9(2) . .
C5 C6 C7 120.6(2) . .
C12 C7 C8 116.0(2) . .
C12 C7 C6 115.5(2) . .
C8 C7 C6 128.4(2) . .
C9 C8 C7 121.0(2) . .
C8 C9 C10 121.8(2) . .
C11 C10 C9 119.1(2) . .
C10 C11 C12 118.8(2) . .
C10 C11 C2 135.6(2) . .
C12 C11 C2 105.6(2) . .
C7 C12 C3 124.0(2) . .
C7 C12 C11 123.2(2) . .
C3 C12 C11 112.7(2) . .
N3 C13 C14 110.59(19) . .
N4 C14 C13 109.3(2) . .
N3 C15 C16 117.1(2) . .
C17 C16 C21 120.9(2) . .
C17 C16 C15 118.7(2) . .
C21 C16 C15 119.6(2) . .
C18 C17 C16 121.6(2) . .
C17 C18 C19 116.6(2) . .
C17 C18 C22 123.1(2) . .
C19 C18 C22 120.2(2) . .
C20 C19 C18 124.9(2) . .
C19 C20 C21 116.9(2) . .
C19 C20 C26 122.0(2) . .
C21 C20 C26 121.0(2) . .
O3 C21 C16 120.6(2) . .
O3 C21 C20 120.3(2) . .
C16 C21 C20 119.0(2) . .
C24 C22 C25 108.2(2) . .
C24 C22 C23 108.6(2) . .
C25 C22 C23 108.1(2) . .
C24 C22 C18 112.2(2) . .
C25 C22 C18 110.0(2) . .
C23 C22 C18 109.7(2) . .
C28 C26 C20 112.8(2) . .
C28 C26 C27 106.9(2) . .
C20 C26 C27 111.7(2) . .
C28 C26 C29 108.3(2) . .
C20 C26 C29 108.4(2) . .
C27 C26 C29 108.6(2) . .
C31 C30 N3 116.71(19) . .
C32 C31 C36 120.6(2) . .
C32 C31 C30 120.5(2) . .
C36 C31 C30 118.7(2) . .
C31 C32 C33 122.1(2) . .
C34 C33 C32 116.5(2) . .
C34 C33 C37 122.8(2) . .
C32 C33 C37 120.7(2) . .
C35 C34 C33 124.4(2) . .
C34 C35 C36 117.4(2) . .
C34 C35 C41 121.1(2) . .
C36 C35 C41 121.3(2) . .
O4 C36 C31 119.6(2) . .
O4 C36 C35 122.1(2) . .
C31 C36 C35 118.3(2) . .
C40 C37 C38 107.6(2) . .
C40 C37 C33 112.0(2) . .
C38 C37 C33 109.96(19) . .
C40 C37 C39 108.83(19) . .
C38 C37 C39 108.8(2) . .
C33 C37 C39 109.6(2) . .
C42 C41 C43 109.0(2) . .
C42 C41 C44 106.8(2) . .
C43 C41 C44 107.89(18) . .
C42 C41 C35 112.01(18) . .
C43 C41 C35 109.3(2) . .
C44 C41 C35 111.7(2) . .
C4C O1C C1C 107.1(2) . .
O1C C1C C2C 107.8(2) . .
C1C C2C C3C 104.6(3) . .
C2C C3C C4C 104.1(3) . .
O1C C4C C3C 110.6(2) . .
C4D O1D C1D 109.5(2) . .
O1D C1D C2D 106.0(3) . .
C3D C2D C1D 101.1(3) . .
C2D C3D C4D 103.4(3) . .
O1D C4D C3D 105.9(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O3 1.7988(16) .
Al1 O4 1.8318(16) .
Al1 O1 1.8646(17) .
Al1 O2 1.9423(17) 2_566
Al1 N3 2.108(2) .
Al1 N4 2.198(2) .
O1 N1 1.354(2) .
O2 N2 1.349(2) .
O2 Al1 1.9423(17) 2_566
O3 C21 1.323(3) .
O4 C36 1.334(3) .
N1 C1 1.292(3) .
N2 C2 1.303(3) .
N3 C15 1.487(3) .
N3 C13 1.489(3) .
N3 C30 1.501(3) .
N4 C45 1.478(3) .
N4 C14 1.481(3) .
N4 C46 1.487(3) .
C1 C2 1.481(3) .
C1 C3 1.474(3) .
C2 C11 1.457(3) .
C3 C4 1.375(3) .
C3 C12 1.419(3) .
C4 C5 1.414(3) .
C5 C6 1.369(3) .
C6 C7 1.422(3) .
C7 C12 1.400(3) .
C7 C8 1.418(3) .
C8 C9 1.382(3) .
C9 C10 1.409(3) .
C10 C11 1.371(3) .
C11 C12 1.427(3) .
C13 C14 1.517(3) .
C15 C16 1.508(3) .
C16 C17 1.398(3) .
C16 C21 1.401(3) .
C17 C18 1.387(3) .
C18 C19 1.395(3) .
C18 C22 1.534(3) .
C19 C20 1.397(3) .
C20 C21 1.433(3) .
C20 C26 1.530(3) .
C22 C24 1.512(3) .
C22 C25 1.535(3) .
C22 C23 1.532(3) .
C26 C28 1.536(3) .
C26 C27 1.542(3) .
C26 C29 1.540(3) .
C30 C31 1.493(3) .
C31 C32 1.388(3) .
C31 C36 1.420(3) .
C32 C33 1.390(3) .
C33 C34 1.396(3) .
C33 C37 1.525(3) .
C34 C35 1.398(3) .
C35 C36 1.427(3) .
C35 C41 1.540(3) .
C37 C40 1.524(3) .
C37 C38 1.529(3) .
C37 C39 1.534(3) .
C41 C42 1.529(3) .
C41 C43 1.532(3) .
C41 C44 1.544(3) .
O1C C4C 1.389(3) .
O1C C1C 1.416(3) .
C1C C2C 1.501(4) .
C2C C3C 1.498(4) .
C3C C4C 1.496(4) .
O1D C4D 1.407(3) .
O1D C1D 1.421(3) .
C1D C2D 1.498(4) .
C2D C3D 1.483(4) .
C3D C4D 1.509(4) .
