#------------------------------------------------------------------------------
#$Date: 2019-12-06 11:25:08 +0200 (Fri, 06 Dec 2019) $
#$Revision: 244928 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556431.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_1556431
loop_
_publ_author_name
'Tsukao, M.'
'Hashikawa, Y.'
'Toyama, N.'
'Muraoka, M.'
'Murata, M.'
'Sasamori, T.'
'Wakamiya, A.'
'Murata, Y.'
_publ_section_title
;
 Propeller-Shaped Aluminum Complexes with an Azaperylene Core in the
 Ligands
;
_journal_name_full               Inorganics
_journal_page_first              109
_journal_paper_doi               10.3390/inorganics7090109
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety
'6(C57 H30 Al N3 O3), C0.90 H1.80 Cl1.80, 6(C2 H3 N)'
_chemical_formula_sum            'C354.9 H199.8 Al6 Cl1.8 N24 O18'
_chemical_formula_weight         5313.67
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   34.0652(3)
_cell_length_b                   34.0652(3)
_cell_length_c                   18.1656(2)
_cell_measurement_reflns_used    6965
_cell_measurement_temperature    83(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      2.582
_cell_volume                     18255.9(3)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics
'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      83(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'EIGER X 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.78224
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68178
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        27.499
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.582
_diffrn_source                   'synchrotron radiation SPring-8 BL40XU'
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.034
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       needle
_exptl_crystal_F_000             8249
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_transmission_factor_max   1.03425
_exptl_transmission_factor_min   0.97672
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         6965
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0791
_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)+(0.1128P)²+30.2208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2317
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5595
_reflns_number_total             6965
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compoundAl_L3_3.cif
_cod_data_source_block           compoundAl(L3)3
_cod_original_cell_volume        18255.9(4)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C354.90 H199.80 Al6 Cl1.80 N24 O18'
_cod_database_code               1556431
_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   0.997
_shelx_estimated_absorpt_t_max   0.998
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Al01 Al 0.66001(3) 0.00009(3) 0.15212(5) 0.0587(3) Uani 1 1 d . . . . .
N3 N 0.61705(9) -0.05568(9) 0.20935(14) 0.0621(7) Uani 1 1 d . . . . .
O1 O 0.70989(8) 0.00495(8) 0.20432(12) 0.0657(6) Uani 1 1 d . . . . .
O2 O 0.65304(8) 0.03959(8) 0.21388(12) 0.0665(6) Uani 1 1 d . . . . .
O3 O 0.60797(8) -0.01519(8) 0.09539(12) 0.0674(6) Uani 1 1 d . . . . .
N2 N 0.67512(10) -0.03860(9) 0.08370(14) 0.0653(7) Uani 1 1 d . . . . .
C007 C 0.57459(12) -0.07474(11) 0.18077(17) 0.0611(8) Uani 1 1 d . . . . .
N1 N 0.69854(9) 0.05681(10) 0.09205(14) 0.0632(7) Uani 1 1 d . . . . .
C009 C 0.54566(12) -0.13492(11) 0.27187(17) 0.0611(8) Uani 1 1 d . . . . .
C010 C 0.49381(12) -0.13080(12) 0.17744(18) 0.0643(8) Uani 1 1 d . . . . .
C011 C 0.57096(12) -0.05175(12) 0.11727(18) 0.0637(8) Uani 1 1 d . . . . .
C012 C 0.50738(12) -0.17623(12) 0.30196(18) 0.0639(8) Uani 1 1 d . . . . .
C013 C 0.72337(11) 0.13729(12) 0.09784(17) 0.0623(8) Uani 1 1 d . . . . .
C014 C 0.45552(12) -0.17058(12) 0.21015(19) 0.0672(9) Uani 1 1 d . . . . .
C015 C 0.72088(12) 0.17279(12) 0.13477(18) 0.0645(8) Uani 1 1 d . . . . .
C016 C 0.46371(12) -0.19271(12) 0.27109(19) 0.0673(9) Uani 1 1 d . . . . .
C017 C 0.74955(11) 0.14475(12) 0.03196(17) 0.0634(8) Uani 1 1 d . . . . .
C018 C 0.53727(12) -0.11402(11) 0.20954(17) 0.0621(8) Uani 1 1 d . . . . .
C019 C 0.77612(12) 0.19078(13) 0.00403(18) 0.0680(9) Uani 1 1 d . . . . .
C020 C 0.58930(12) -0.11452(12) 0.29907(18) 0.0660(9) Uani 1 1 d . . . . .
H1 H 0.5957 -0.1276 0.3402 0.079 Uiso 1 1 calc R U . . .
C021 C 0.71157(12) -0.04086(12) 0.10970(18) 0.0648(8) Uani 1 1 d . . . . .
C022 C 0.72970(13) -0.06458(12) 0.07507(19) 0.0691(9) Uani 1 1 d . . . . .
C023 C 0.69942(11) 0.09320(12) 0.12565(17) 0.0618(8) Uani 1 1 d . . . . .
C024 C 0.62380(12) -0.07562(12) 0.26810(17) 0.0653(8) Uani 1 1 d . . . . .
H2 H 0.6533 -0.0625 0.2889 0.078 Uiso 1 1 calc R U . . .
C025 C 0.67108(13) -0.08651(12) -0.01508(19) 0.0714(9) Uani 1 1 d . . . . .
H14 H 0.6560 -0.1021 -0.0588 0.086 Uiso 1 1 calc R U . . .
C026 C 0.41162(13) -0.18810(14) 0.1852(2) 0.0766(10) Uani 1 1 d . . . . .
H3 H 0.4058 -0.1732 0.1460 0.092 Uiso 1 1 calc R U . . .
C027 C 0.67346(12) 0.08216(12) 0.19220(17) 0.0632(8) Uani 1 1 d . . . . .
C028 C 0.77266(12) 0.22661(12) 0.03987(19) 0.0671(9) Uani 1 1 d . . . . .
C029 C 0.74736(12) 0.10703(13) -0.00030(18) 0.0676(9) Uani 1 1 d . . . . .
H24 H 0.7638 0.1105 -0.0444 0.081 Uiso 1 1 calc R U . . .
C030 C 0.74496(13) 0.21837(12) 0.10385(19) 0.0698(9) Uani 1 1 d . . . . .
C031 C 0.76940(14) -0.06289(13) 0.1048(2) 0.0743(10) Uani 1 1 d . . . . .
C032 C 0.67173(12) 0.11709(12) 0.22680(19) 0.0673(9) Uani 1 1 d . . . . .
H25 H 0.6545 0.1112 0.2707 0.081 Uiso 1 1 calc R U . . .
C033 C 0.74211(14) 0.25441(13) 0.1329(2) 0.0765(10) Uani 1 1 d . . . . .
H26 H 0.7236 0.2495 0.1749 0.092 Uiso 1 1 calc R U . . .
C034 C 0.52841(13) -0.06913(13) 0.08625(19) 0.0691(9) Uani 1 1 d . . . . .
H4 H 0.5244 -0.0549 0.0442 0.083 Uiso 1 1 calc R U . . .
C035 C 0.72924(12) -0.01704(12) 0.17770(18) 0.0640(8) Uani 1 1 d . . . . .
C036 C 0.76717(15) -0.11128(13) 0.0005(2) 0.0780(10) Uani 1 1 d . . . . .
C037 C 0.72200(12) 0.06454(12) 0.02983(17) 0.0655(8) Uani 1 1 d . . . . .
H27 H 0.7212 0.0395 0.0052 0.079 Uiso 1 1 calc R U . . .
C038 C 0.49116(13) -0.10760(13) 0.11634(19) 0.0700(9) Uani 1 1 d . . . . .
H5 H 0.4624 -0.1185 0.0937 0.084 Uiso 1 1 calc R U . . .
C039 C 0.65599(13) -0.06068(12) 0.02186(18) 0.0676(9) Uani 1 1 d . . . . .
H15 H 0.6312 -0.0588 0.0021 0.081 Uiso 1 1 calc R U . . .
C040 C 0.72488(14) -0.11714(13) -0.0236(2) 0.0749(10) Uani 1 1 d . . . . .
C041 C 0.70752(13) -0.08985(12) 0.01060(19) 0.0699(9) Uani 1 1 d . . . . .
C042 C 0.82897(13) 0.24509(14) -0.0855(2) 0.0768(10) Uani 1 1 d . . . . .
H28 H 0.8480 0.2513 -0.1272 0.092 Uiso 1 1 calc R U . . .
C043 C 0.42609(13) -0.23279(12) 0.3015(2) 0.0715(9) Uani 1 1 d . . . . .
C044 C 0.69483(12) 0.16105(12) 0.19880(18) 0.0668(9) Uani 1 1 d . . . . .
H29 H 0.6927 0.1842 0.2246 0.080 Uiso 1 1 calc R U . . .
C045 C 0.76459(13) -0.01915(13) 0.2087(2) 0.0740(10) Uani 1 1 d . . . . .
H16 H 0.7760 -0.0055 0.2552 0.089 Uiso 1 1 calc R U . . .
C046 C 0.79118(15) -0.08268(14) 0.0623(2) 0.0797(10) Uani 1 1 d . . . . .
C047 C 0.80392(12) 0.20080(13) -0.0578(2) 0.0740(10) Uani 1 1 d . . . . .
H30 H 0.8059 0.1770 -0.0817 0.089 Uiso 1 1 calc R U . . .
C048 C 0.76547(15) 0.29758(14) 0.1025(2) 0.0830(11) Uani 1 1 d . . . . .
H31 H 0.7624 0.3214 0.1237 0.100 Uiso 1 1 calc R U . . .
C049 C 0.51293(14) -0.19938(13) 0.3599(2) 0.0744(9) Uani 1 1 d . . . . .
H6 H 0.5423 -0.1884 0.3803 0.089 Uiso 1 1 calc R U . . .
C050 C 0.78419(14) -0.04153(14) 0.1719(2) 0.0800(10) Uani 1 1 d . . . . .
H17 H 0.8091 -0.0419 0.1947 0.096 Uiso 1 1 calc R U . . .
C051 C 0.38243(13) -0.24910(14) 0.2719(2) 0.0790(10) Uani 1 1 d . . . . .
H7 H 0.3575 -0.2758 0.2914 0.095 Uiso 1 1 calc R U . . .
C052 C 0.37567(15) -0.22679(15) 0.2155(2) 0.0852(11) Uani 1 1 d . . . . .
H8 H 0.3460 -0.2379 0.1966 0.102 Uiso 1 1 calc R U . . .
C053 C 0.79751(13) 0.27133(13) 0.0105(2) 0.0763(10) Uani 1 1 d . . . . .
C054 C 0.43423(14) -0.25470(13) 0.3610(2) 0.0785(10) Uani 1 1 d . . . . .
H9 H 0.4097 -0.2813 0.3818 0.094 Uiso 1 1 calc R U . . .
C055 C 0.47666(14) -0.23816(13) 0.3888(2) 0.0788(10) Uani 1 1 d . . . . .
H10 H 0.4815 -0.2534 0.4286 0.095 Uiso 1 1 calc R U . . .
C056 C 0.70217(16) -0.14755(13) -0.0790(2) 0.0848(11) Uani 1 1 d . . . . .
H18 H 0.6735 -0.1523 -0.0943 0.102 Uiso 1 1 calc R U . . .
C057 C 0.82564(14) 0.27927(14) -0.0520(2) 0.0816(11) Uani 1 1 d . . . . .
H32 H 0.8426 0.3092 -0.0710 0.098 Uiso 1 1 calc R U . . .
C058 C 0.79292(15) 0.30616(14) 0.0423(2) 0.0856(11) Uani 1 1 d . . . . .
H33 H 0.8088 0.3359 0.0222 0.103 Uiso 1 1 calc R U . . .
C059 C 0.76126(18) -0.16431(15) -0.0940(2) 0.0917(13) Uani 1 1 d . . . . .
H19 H 0.7735 -0.1803 -0.1190 0.110 Uiso 1 1 calc R U . . .
C060 C 0.78674(17) -0.13385(15) -0.0380(2) 0.0859(12) Uani 1 1 d . . . . .
C061 C 0.83386(16) -0.07550(16) 0.0777(2) 0.0889(12) Uani 1 1 d . . . . .
H20 H 0.8505 -0.0558 0.1171 0.107 Uiso 1 1 calc R U . . .
C062 C 0.72016(18) -0.17168(15) -0.1134(2) 0.0913(13) Uani 1 1 d . . . . .
H21 H 0.7033 -0.1933 -0.1505 0.110 Uiso 1 1 calc R U . . .
C063 C 0.83027(18) -0.12523(17) -0.0176(3) 0.0945(13) Uani 1 1 d . . . . .
H22 H 0.8435 -0.1401 -0.0432 0.113 Uiso 1 1 calc R U . . .
C064 C 0.85361(18) -0.09626(18) 0.0375(3) 0.0965(13) Uani 1 1 d . . . . .
H23 H 0.8834 -0.0900 0.0490 0.116 Uiso 1 1 calc R U . . .
C71 C 0.5590(2) 0.04594(19) 0.1592(3) 0.1246(19) Uani 1 1 d . . . . .
H11 H 0.5761 0.0788 0.1517 0.187 Uiso 1 1 calc R U . . .
H12 H 0.5768 0.0325 0.1409 0.187 Uiso 1 1 calc R U . . .
H13 H 0.5530 0.0394 0.2118 0.187 Uiso 1 1 calc R U . . .
C72 C 0.5158(3) 0.0265(3) 0.1188(5) 0.153(3) Uani 1 1 d . . . . .
N4 N 0.4827(3) 0.0105(3) 0.0863(5) 0.218(4) Uani 1 1 d . . . . .
C73 C 0.6667 0.3333 0.3333 0.279(16) Uiso 0.9 6 d DS . P . .
H73 H 0.648(7) 0.346(8) 0.332(13) 0.334 Uiso 0.3 1 d D U P A 1
Cl1 Cl 0.7107(4) 0.3636(4) 0.4085(6) 0.256(4) Uiso 0.3 1 d D . P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0075 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0674 0.0633 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1427 0.1931 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Al01 O1 93.95(11) . .
O2 Al01 O3 94.99(11) . .
O1 Al01 O3 169.80(12) . .
O2 Al01 N3 94.35(11) . .
O1 Al01 N3 91.22(11) . .
O3 Al01 N3 83.23(11) . .
O2 Al01 N1 83.73(11) . .
O1 Al01 N1 93.53(11) . .
O3 Al01 N1 92.31(11) . .
N3 Al01 N1 174.99(13) . .
O2 Al01 N2 173.78(12) . .
O1 Al01 N2 81.75(11) . .
O3 Al01 N2 89.71(11) . .
N3 Al01 N2 90.24(11) . .
N1 Al01 N2 92.03(11) . .
C024 N3 C007 118.2(3) . .
C024 N3 Al01 131.2(2) . .
C007 N3 Al01 110.6(2) . .
C035 O1 Al01 117.0(2) . .
C027 O2 Al01 115.4(2) . .
C011 O3 Al01 114.8(2) . .
C039 N2 C021 117.6(3) . .
C039 N2 Al01 131.7(3) . .
C021 N2 Al01 110.7(2) . .
N3 C007 C018 123.6(3) . .
N3 C007 C011 114.1(3) . .
C018 C007 C011 122.3(3) . .
C037 N1 C023 117.4(3) . .
C037 N1 Al01 133.1(2) . .
C023 N1 Al01 109.5(2) . .
C020 C009 C018 117.6(3) . .
C020 C009 C012 124.6(3) . .
C018 C009 C012 117.8(3) . .
C038 C010 C018 116.7(3) . .
C038 C010 C014 124.8(3) . .
C018 C010 C014 118.4(3) . .
O3 C011 C034 125.9(3) . .
O3 C011 C007 117.2(3) . .
C034 C011 C007 116.9(3) . .
C049 C012 C016 119.4(3) . .
C049 C012 C009 121.5(3) . .
C016 C012 C009 119.2(3) . .
C023 C013 C015 119.5(3) . .
C023 C013 C017 117.9(3) . .
C015 C013 C017 122.6(3) . .
C026 C014 C016 118.5(3) . .
C026 C014 C010 122.7(3) . .
C016 C014 C010 118.8(3) . .
C044 C015 C013 116.7(3) . .
C044 C015 C030 124.4(3) . .
C013 C015 C030 118.9(3) . .
C012 C016 C043 119.1(3) . .
C012 C016 C014 122.4(3) . .
C043 C016 C014 118.6(3) . .
C029 C017 C013 116.7(3) . .
C029 C017 C019 124.8(3) . .
C013 C017 C019 118.5(3) . .
C007 C018 C010 119.7(3) . .
C007 C018 C009 117.0(3) . .
C010 C018 C009 123.3(3) . .
C047 C019 C028 119.3(3) . .
C047 C019 C017 121.6(4) . .
C028 C019 C017 119.1(3) . .
C024 C020 C009 121.7(3) . .
N2 C021 C022 123.9(3) . .
N2 C021 C035 113.7(3) . .
C022 C021 C035 122.4(3) . .
C021 C022 C041 117.9(3) . .
C021 C022 C031 119.5(3) . .
C041 C022 C031 122.7(3) . .
N1 C023 C013 123.3(3) . .
N1 C023 C027 114.0(3) . .
C013 C023 C027 122.6(3) . .
N3 C024 C020 122.1(3) . .
C041 C025 C039 121.3(3) . .
C014 C026 C052 122.1(4) . .
O2 C027 C032 126.2(3) . .
O2 C027 C023 117.3(3) . .
C032 C027 C023 116.6(3) . .
C053 C028 C030 119.6(4) . .
C053 C028 C019 118.7(3) . .
C030 C028 C019 121.7(3) . .
C037 C029 C017 121.6(3) . .
C033 C030 C028 117.8(3) . .
C033 C030 C015 123.1(4) . .
C028 C030 C015 119.1(3) . .
C050 C031 C022 116.3(4) . .
C050 C031 C046 125.4(4) . .
C022 C031 C046 118.2(3) . .
C027 C032 C044 121.2(3) . .
C030 C033 C048 122.1(4) . .
C011 C034 C038 120.5(3) . .
O1 C035 C045 125.9(3) . .
O1 C035 C021 116.8(3) . .
C045 C035 C021 117.2(3) . .
C040 C036 C060 119.2(4) . .
C040 C036 C046 121.8(4) . .
C060 C036 C046 119.0(4) . .
N1 C037 C029 123.0(3) . .
C010 C038 C034 123.8(3) . .
N2 C039 C025 122.3(3) . .
C056 C040 C036 118.7(4) . .
C056 C040 C041 122.4(4) . .
C036 C040 C041 118.9(3) . .
C025 C041 C022 117.0(3) . .
C025 C041 C040 124.9(3) . .
C022 C041 C040 118.1(4) . .
C057 C042 C047 119.4(4) . .
C051 C043 C054 122.0(4) . .
C051 C043 C016 119.5(3) . .
C054 C043 C016 118.5(4) . .
C032 C044 C015 123.3(3) . .
C035 C045 C050 120.2(3) . .
C061 C046 C036 118.1(4) . .
C061 C046 C031 123.3(4) . .
C036 C046 C031 118.7(4) . .
C019 C047 C042 121.6(4) . .
C058 C048 C033 120.7(4) . .
C012 C049 C055 121.4(4) . .
C031 C050 C045 123.9(4) . .
C052 C051 C043 120.5(4) . .
C051 C052 C026 120.9(4) . .
C058 C053 C057 121.3(4) . .
C058 C053 C028 119.6(4) . .
C057 C053 C028 119.1(4) . .
C055 C054 C043 120.8(4) . .
C054 C055 C049 120.8(4) . .
C040 C056 C062 121.7(5) . .
C042 C057 C053 121.9(4) . .
C048 C058 C053 120.1(4) . .
C062 C059 C060 122.1(4) . .
C059 C060 C063 122.8(4) . .
C059 C060 C036 118.1(4) . .
C063 C060 C036 119.0(4) . .
C046 C061 C064 122.3(5) . .
C059 C062 C056 119.8(4) . .
C064 C063 C060 121.4(4) . .
C063 C064 C061 120.0(5) . .
N4 C72 C71 177.6(9) . .
Cl1 C73 Cl1 105.7(6) . 18_545
Cl1 C73 Cl1 74.3(6) . 3_665
Cl1 C73 Cl1 180.0 18_545 3_665
Cl1 C73 Cl1 180.0 . 16_655
Cl1 C73 Cl1 74.3(6) 18_545 16_655
Cl1 C73 Cl1 105.7(6) 3_665 16_655
Cl1 C73 Cl1 74.3(6) . 2_655
Cl1 C73 Cl1 105.7(6) 18_545 2_655
Cl1 C73 Cl1 74.3(6) 3_665 2_655
Cl1 C73 Cl1 105.7(6) 16_655 2_655
Cl1 C73 Cl1 105.7(6) . 17
Cl1 C73 Cl1 74.3(6) 18_545 17
Cl1 C73 Cl1 105.7(6) 3_665 17
Cl1 C73 Cl1 74.3(6) 16_655 17
Cl1 C73 Cl1 180.0 2_655 17
C73 Cl1 Cl1 52.9(3) . 3_665
C73 Cl1 Cl1 52.9(3) . 2_655
Cl1 Cl1 Cl1 60.001(3) 3_665 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al01 O2 1.856(2) .
Al01 O1 1.879(2) .
Al01 O3 1.885(3) .
Al01 N3 2.013(3) .
Al01 N1 2.028(3) .
Al01 N2 2.055(3) .
N3 C024 1.345(4) .
N3 C007 1.358(4) .
O1 C035 1.313(4) .
O2 C027 1.316(4) .
O3 C011 1.315(4) .
N2 C039 1.327(4) .
N2 C021 1.366(4) .
C007 C018 1.407(5) .
C007 C011 1.434(5) .
N1 C037 1.332(4) .
N1 C023 1.368(4) .
C009 C020 1.380(5) .
C009 C018 1.440(4) .
C009 C012 1.464(5) .
C010 C038 1.391(5) .
C010 C018 1.418(5) .
C010 C014 1.457(5) .
C011 C034 1.382(5) .
C012 C049 1.384(5) .
C012 C016 1.417(5) .
C013 C023 1.397(5) .
C013 C015 1.422(5) .
C013 C017 1.437(5) .
C014 C026 1.380(5) .
C014 C016 1.443(5) .
C015 C044 1.395(5) .
C015 C030 1.458(5) .
C016 C043 1.436(5) .
C017 C029 1.380(5) .
C017 C019 1.455(5) .
C019 C047 1.397(5) .
C019 C028 1.439(5) .
C020 C024 1.377(5) .
C021 C022 1.389(5) .
C021 C035 1.434(5) .
C022 C041 1.426(5) .
C022 C031 1.431(5) .
C023 C027 1.433(5) .
C025 C041 1.383(5) .
C025 C039 1.393(5) .
C026 C052 1.388(6) .
C027 C032 1.373(5) .
C028 C053 1.425(5) .
C028 C030 1.433(5) .
C029 C037 1.375(5) .
C030 C033 1.383(5) .
C031 C050 1.379(5) .
C031 C046 1.450(5) .
C032 C044 1.394(5) .
C033 C048 1.389(5) .
C034 C038 1.401(5) .
C035 C045 1.363(5) .
C036 C040 1.421(6) .
C036 C060 1.427(6) .
C036 C046 1.443(6) .
C040 C056 1.372(6) .
C040 C041 1.466(5) .
C042 C057 1.368(6) .
C042 C047 1.404(5) .
C043 C051 1.408(5) .
C043 C054 1.418(5) .
C045 C050 1.407(5) .
C046 C061 1.377(6) .
C048 C058 1.372(6) .
C049 C055 1.384(5) .
C051 C052 1.362(6) .
C053 C058 1.397(6) .
C053 C057 1.422(6) .
C054 C055 1.359(5) .
C056 C062 1.395(6) .
C059 C062 1.340(6) .
C059 C060 1.401(6) .
C060 C063 1.410(6) .
C061 C064 1.401(6) .
C063 C064 1.351(7) .
C71 C72 1.474(10) .
C72 N4 1.140(9) .
C73 Cl1 1.905(8) .
C73 Cl1 1.905(8) 18_545
C73 Cl1 1.905(8) 3_665
C73 Cl1 1.905(8) 16_655
C73 Cl1 1.905(8) 2_655
C73 Cl1 1.905(8) 17
Cl1 Cl1 2.301(18) 3_665
Cl1 Cl1 2.301(18) 2_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C71 H12 O3 0.98 2.49 3.454(7) 169.2 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O2 Al01 O1 C035 -177.0(2) . . . .
O3 Al01 O1 C035 31.8(7) . . . .
N3 Al01 O1 C035 88.6(2) . . . .
N1 Al01 O1 C035 -93.0(2) . . . .
N2 Al01 O1 C035 -1.5(2) . . . .
O1 Al01 O2 C027 94.3(2) . . . .
O3 Al01 O2 C027 -90.6(2) . . . .
N3 Al01 O2 C027 -174.2(2) . . . .
N1 Al01 O2 C027 1.2(2) . . . .
O2 Al01 O3 C011 -93.7(2) . . . .
O1 Al01 O3 C011 57.5(7) . . . .
N3 Al01 O3 C011 0.1(2) . . . .
N1 Al01 O3 C011 -177.6(2) . . . .
N2 Al01 O3 C011 90.4(2) . . . .
C024 N3 C007 C018 0.4(5) . . . .
Al01 N3 C007 C018 -179.6(3) . . . .
C024 N3 C007 C011 -178.6(3) . . . .
Al01 N3 C007 C011 1.4(3) . . . .
Al01 O3 C011 C034 178.0(3) . . . .
Al01 O3 C011 C007 0.6(4) . . . .
N3 C007 C011 O3 -1.4(4) . . . .
C018 C007 C011 O3 179.6(3) . . . .
N3 C007 C011 C034 -179.1(3) . . . .
C018 C007 C011 C034 2.0(5) . . . .
C020 C009 C012 C049 -2.6(5) . . . .
C018 C009 C012 C049 177.4(3) . . . .
C020 C009 C012 C016 177.2(3) . . . .
C018 C009 C012 C016 -2.8(5) . . . .
C038 C010 C014 C026 -3.3(6) . . . .
C018 C010 C014 C026 176.7(3) . . . .
C038 C010 C014 C016 176.6(3) . . . .
C018 C010 C014 C016 -3.4(5) . . . .
C023 C013 C015 C044 1.4(5) . . . .
C017 C013 C015 C044 -179.0(3) . . . .
C023 C013 C015 C030 -178.2(3) . . . .
C017 C013 C015 C030 1.4(5) . . . .
C049 C012 C016 C043 0.9(5) . . . .
C009 C012 C016 C043 -179.0(3) . . . .
C049 C012 C016 C014 -179.3(3) . . . .
C009 C012 C016 C014 0.8(5) . . . .
C026 C014 C016 C012 -177.8(3) . . . .
C010 C014 C016 C012 2.3(5) . . . .
C026 C014 C016 C043 2.0(5) . . . .
C010 C014 C016 C043 -177.9(3) . . . .
C023 C013 C017 C029 2.6(5) . . . .
C015 C013 C017 C029 -177.0(3) . . . .
C023 C013 C017 C019 -177.5(3) . . . .
C015 C013 C017 C019 2.9(5) . . . .
N3 C007 C018 C010 178.1(3) . . . .
C011 C007 C018 C010 -3.0(5) . . . .
N3 C007 C018 C009 -1.2(5) . . . .
C011 C007 C018 C009 177.7(3) . . . .
C038 C010 C018 C007 2.2(5) . . . .
C014 C010 C018 C007 -177.8(3) . . . .
C038 C010 C018 C009 -178.5(3) . . . .
C014 C010 C018 C009 1.4(5) . . . .
C020 C009 C018 C007 0.9(5) . . . .
C012 C009 C018 C007 -179.1(3) . . . .
C020 C009 C018 C010 -178.3(3) . . . .
C012 C009 C018 C010 1.6(5) . . . .
C029 C017 C019 C047 -3.0(5) . . . .
C013 C017 C019 C047 177.1(3) . . . .
C029 C017 C019 C028 175.2(3) . . . .
C013 C017 C019 C028 -4.6(5) . . . .
C018 C009 C020 C024 -0.1(5) . . . .
C012 C009 C020 C024 180.0(3) . . . .
C039 N2 C021 C022 0.3(5) . . . .
Al01 N2 C021 C022 -179.9(3) . . . .
C039 N2 C021 C035 -178.4(3) . . . .
Al01 N2 C021 C035 1.3(4) . . . .
N2 C021 C022 C041 -3.2(5) . . . .
C035 C021 C022 C041 175.4(3) . . . .
N2 C021 C022 C031 176.8(3) . . . .
C035 C021 C022 C031 -4.6(5) . . . .
C037 N1 C023 C013 0.2(5) . . . .
Al01 N1 C023 C013 179.7(3) . . . .
C037 N1 C023 C027 -179.9(3) . . . .
Al01 N1 C023 C027 -0.4(3) . . . .
C015 C013 C023 N1 177.4(3) . . . .
C017 C013 C023 N1 -2.2(5) . . . .
C015 C013 C023 C027 -2.5(5) . . . .
C017 C013 C023 C027 177.9(3) . . . .
C007 N3 C024 C020 0.6(5) . . . .
Al01 N3 C024 C020 -179.4(2) . . . .
C009 C020 C024 N3 -0.7(5) . . . .
C016 C014 C026 C052 -1.8(6) . . . .
C010 C014 C026 C052 178.1(4) . . . .
Al01 O2 C027 C032 177.2(3) . . . .
Al01 O2 C027 C023 -1.8(4) . . . .
N1 C023 C027 O2 1.4(4) . . . .
C013 C023 C027 O2 -178.6(3) . . . .
N1 C023 C027 C032 -177.6(3) . . . .
C013 C023 C027 C032 2.3(5) . . . .
C047 C019 C028 C053 0.6(5) . . . .
C017 C019 C028 C053 -177.7(3) . . . .
C047 C019 C028 C030 -179.5(3) . . . .
C017 C019 C028 C030 2.2(5) . . . .
C013 C017 C029 C037 -1.1(5) . . . .
C019 C017 C029 C037 179.0(3) . . . .
C053 C028 C030 C033 2.6(5) . . . .
C019 C028 C030 C033 -177.3(3) . . . .
C053 C028 C030 C015 -178.0(3) . . . .
C019 C028 C030 C015 2.1(5) . . . .
C044 C015 C030 C033 -4.1(6) . . . .
C013 C015 C030 C033 175.5(3) . . . .
C044 C015 C030 C028 176.6(3) . . . .
C013 C015 C030 C028 -3.9(5) . . . .
C021 C022 C031 C050 7.2(5) . . . .
C041 C022 C031 C050 -172.7(3) . . . .
C021 C022 C031 C046 -171.6(3) . . . .
C041 C022 C031 C046 8.4(5) . . . .
O2 C027 C032 C044 180.0(3) . . . .
C023 C027 C032 C044 -1.1(5) . . . .
C028 C030 C033 C048 -0.8(5) . . . .
C015 C030 C033 C048 179.8(3) . . . .
O3 C011 C034 C038 -177.7(3) . . . .
C007 C011 C034 C038 -0.3(5) . . . .
Al01 O1 C035 C045 -177.5(3) . . . .
Al01 O1 C035 C021 2.7(4) . . . .
N2 C021 C035 O1 -2.6(4) . . . .
C022 C021 C035 O1 178.6(3) . . . .
N2 C021 C035 C045 177.6(3) . . . .
C022 C021 C035 C045 -1.2(5) . . . .
C023 N1 C037 C029 1.5(5) . . . .
Al01 N1 C037 C029 -177.9(3) . . . .
C017 C029 C037 N1 -1.0(5) . . . .
C018 C010 C038 C034 -0.6(5) . . . .
C014 C010 C038 C034 179.4(3) . . . .
C011 C034 C038 C010 -0.3(5) . . . .
C021 N2 C039 C025 1.8(5) . . . .
Al01 N2 C039 C025 -177.8(2) . . . .
C041 C025 C039 N2 -1.0(5) . . . .
C060 C036 C040 C056 5.7(5) . . . .
C046 C036 C040 C056 -175.0(3) . . . .
C060 C036 C040 C041 -173.0(3) . . . .
C046 C036 C040 C041 6.3(5) . . . .
C039 C025 C041 C022 -1.9(5) . . . .
C039 C025 C041 C040 178.3(3) . . . .
C021 C022 C041 C025 3.8(5) . . . .
C031 C022 C041 C025 -176.2(3) . . . .
C021 C022 C041 C040 -176.4(3) . . . .
C031 C022 C041 C040 3.6(5) . . . .
C056 C040 C041 C025 -9.8(6) . . . .
C036 C040 C041 C025 168.9(3) . . . .
C056 C040 C041 C022 170.4(3) . . . .
C036 C040 C041 C022 -10.9(5) . . . .
C012 C016 C043 C051 179.1(3) . . . .
C014 C016 C043 C051 -0.7(5) . . . .
C012 C016 C043 C054 -0.6(5) . . . .
C014 C016 C043 C054 179.6(3) . . . .
C027 C032 C044 C015 0.1(5) . . . .
C013 C015 C044 C032 -0.3(5) . . . .
C030 C015 C044 C032 179.3(3) . . . .
O1 C035 C045 C050 -175.8(3) . . . .
C021 C035 C045 C050 4.0(5) . . . .
C040 C036 C046 C061 -174.1(4) . . . .
C060 C036 C046 C061 5.2(5) . . . .
C040 C036 C046 C031 5.8(5) . . . .
C060 C036 C046 C031 -174.9(3) . . . .
C050 C031 C046 C061 -11.9(6) . . . .
C022 C031 C046 C061 166.9(4) . . . .
C050 C031 C046 C036 168.3(4) . . . .
C022 C031 C046 C036 -13.0(5) . . . .
C028 C019 C047 C042 0.6(5) . . . .
C017 C019 C047 C042 178.9(3) . . . .
C057 C042 C047 C019 -1.0(6) . . . .
C030 C033 C048 C058 -0.7(6) . . . .
C016 C012 C049 C055 -0.5(5) . . . .
C009 C012 C049 C055 179.3(3) . . . .
C022 C031 C050 C045 -4.7(6) . . . .
C046 C031 C050 C045 174.1(4) . . . .
C035 C045 C050 C031 -1.0(6) . . . .
C054 C043 C051 C052 178.9(4) . . . .
C016 C043 C051 C052 -0.8(6) . . . .
C043 C051 C052 C026 1.1(6) . . . .
C014 C026 C052 C051 0.3(6) . . . .
C030 C028 C053 C058 -3.0(5) . . . .
C019 C028 C053 C058 176.9(3) . . . .
C030 C028 C053 C057 178.6(3) . . . .
C019 C028 C053 C057 -1.4(5) . . . .
C051 C043 C054 C055 -179.7(4) . . . .
C016 C043 C054 C055 0.1(6) . . . .
C043 C054 C055 C049 0.3(6) . . . .
C012 C049 C055 C054 -0.1(6) . . . .
C036 C040 C056 C062 -1.8(6) . . . .
C041 C040 C056 C062 176.9(3) . . . .
C047 C042 C057 C053 0.1(6) . . . .
C058 C053 C057 C042 -177.2(4) . . . .
C028 C053 C057 C042 1.1(6) . . . .
C033 C048 C058 C053 0.3(6) . . . .
C057 C053 C058 C048 179.8(4) . . . .
C028 C053 C058 C048 1.5(6) . . . .
C062 C059 C060 C063 -179.1(4) . . . .
C062 C059 C060 C036 1.9(6) . . . .
C040 C036 C060 C059 -5.8(6) . . . .
C046 C036 C060 C059 174.9(4) . . . .
C040 C036 C060 C063 175.2(4) . . . .
C046 C036 C060 C063 -4.1(6) . . . .
C036 C046 C061 C064 -2.5(6) . . . .
C031 C046 C061 C064 177.7(4) . . . .
C060 C059 C062 C056 2.1(7) . . . .
C040 C056 C062 C059 -2.1(6) . . . .
C059 C060 C063 C064 -178.8(4) . . . .
C036 C060 C063 C064 0.2(6) . . . .
C060 C063 C064 C061 2.6(7) . . . .
C046 C061 C064 C063 -1.5(7) . . . .
