#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:02:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179359 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/56/4325692.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_4325692
loop_
_publ_author_name
'Donald J. Darensbourg'
'Osit Karroonnirun'
'Stephanie J. Wilson'
_publ_section_title
;
 Ring-Opening Polymerization of Cyclic Esters and Trimethylene Carbonate
 Catalyzed by Aluminum Half-Salen Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6775
_journal_page_last               6787
_journal_paper_doi               10.1021/ic2008057
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C44 H72 Al2 Cl4 N2 O4'
_chemical_formula_weight         888.80
_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                106.82(2)
_cell_angle_beta                 91.91(2)
_cell_angle_gamma                90.50(2)
_cell_formula_units_Z            2
_cell_length_a                   10.847(4)
_cell_length_b                   12.387(5)
_cell_length_c                   18.808(7)
_cell_measurement_temperature    110(2)
_cell_volume                     2417.2(16)
_computing_cell_refinement
;
 CELL-NOW (Sheldrick, 2003) and SAINT (BRUKER-NONIUS, 2003)'
;
_computing_data_collection       'FRAMBO (BRUKER-NONIUS, 2003)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.876
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0948
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16050
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         59.90
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    2.893
_exptl_absorpt_correction_T_max  0.6708
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.569
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.1225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3020
_refine_ls_wR_factor_ref         0.3281
_reflns_number_gt                4332
_reflns_number_total             6270
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2008057_si_002_5.cif
_cod_data_source_block           albutylcl
_cod_original_cell_volume        2417.1(16)
_cod_database_code               4325692
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 0.50801(16) 0.52297(15) 0.08130(10) 0.0146(5) Uani 1 1 d .
Al2 Al 1.00007(16) 0.47345(15) 0.41835(10) 0.0147(5) Uani 1 1 d .
C1 C 0.4346(6) 0.3472(5) 0.1458(3) 0.0176(14) Uani 1 1 d .
C2 C 0.5425(6) 0.3587(5) 0.1935(3) 0.0168(14) Uani 1 1 d .
C3 C 0.5566(6) 0.2883(5) 0.2396(4) 0.0193(14) Uani 1 1 d .
H3 H 0.6268 0.2994 0.2726 0.023 Uiso 1 1 calc R
C4 C 0.4734(6) 0.2045(6) 0.2388(4) 0.0225(15) Uani 1 1 d .
C5 C 0.3695(6) 0.1932(5) 0.1895(4) 0.0200(14) Uani 1 1 d .
H5 H 0.3111 0.1346 0.1874 0.024 Uiso 1 1 calc R
C6 C 0.3470(6) 0.2617(5) 0.1441(4) 0.0180(14) Uani 1 1 d .
C7 C 0.2306(6) 0.2431(6) 0.0919(4) 0.0267(9) Uani 1 1 d U
C8 C 0.1506(6) 0.1439(6) 0.0963(4) 0.0275(10) Uani 1 1 d U
H8A H 0.1172 0.1602 0.1460 0.041 Uiso 1 1 calc R
H8B H 0.2005 0.0760 0.0866 0.041 Uiso 1 1 calc R
H8C H 0.0826 0.1316 0.0590 0.041 Uiso 1 1 calc R
C9 C 0.1515(6) 0.3493(6) 0.1135(4) 0.0265(10) Uani 1 1 d U
H9A H 0.0876 0.3445 0.0746 0.040 Uiso 1 1 calc R
H9B H 0.2040 0.4162 0.1189 0.040 Uiso 1 1 calc R
H9C H 0.1126 0.3548 0.1607 0.040 Uiso 1 1 calc R
C10 C 0.2704(6) 0.2196(6) 0.0105(4) 0.0268(10) Uani 1 1 d U
H10A H 0.1971 0.2042 -0.0230 0.040 Uiso 1 1 calc R
H10B H 0.3241 0.1541 -0.0021 0.040 Uiso 1 1 calc R
H10C H 0.3152 0.2857 0.0050 0.040 Uiso 1 1 calc R
C11 C 0.4899(7) 0.1208(7) 0.2855(4) 0.0315(16) Uani 1 1 d U
C12 C 0.6111(9) 0.1469(8) 0.3331(5) 0.048(2) Uani 1 1 d U
H12A H 0.6264 0.0867 0.3563 0.072 Uiso 1 1 calc R
H12B H 0.6043 0.2189 0.3718 0.072 Uiso 1 1 calc R
H12C H 0.6795 0.1517 0.3013 0.072 Uiso 1 1 calc R
C13 C 0.3826(9) 0.1298(9) 0.3358(5) 0.049(2) Uani 1 1 d U
H13A H 0.3163 0.0776 0.3098 0.074 Uiso 1 1 calc R
H13B H 0.3523 0.2072 0.3495 0.074 Uiso 1 1 calc R
H13C H 0.4096 0.1106 0.3808 0.074 Uiso 1 1 calc R
C14 C 0.4939(10) 0.0025(7) 0.2345(5) 0.049(2) Uani 1 1 d U
H14A H 0.5034 -0.0505 0.2641 0.073 Uiso 1 1 calc R
H14B H 0.5639 -0.0040 0.2020 0.073 Uiso 1 1 calc R
H14C H 0.4170 -0.0151 0.2043 0.073 Uiso 1 1 calc R
C15 C 0.6410(6) 0.4369(5) 0.1927(4) 0.0177(14) Uani 1 1 d .
H15 H 0.7070 0.4426 0.2282 0.021 Uiso 1 1 calc R
C16 C 0.7667(6) 0.5643(6) 0.1554(4) 0.0215(9) Uani 1 1 d U
H16A H 0.8005 0.5836 0.2072 0.026 Uiso 1 1 calc R
H16B H 0.7502 0.6356 0.1434 0.026 Uiso 1 1 calc R
C17 C 0.8621(6) 0.4977(6) 0.1030(4) 0.0216(8) Uani 1 1 d U
H17A H 0.9427 0.5380 0.1157 0.026 Uiso 1 1 calc R
H17B H 0.8710 0.4232 0.1119 0.026 Uiso 1 1 calc R
C18 C 0.8331(6) 0.4793(6) 0.0216(4) 0.0216(8) Uani 1 1 d U
H18A H 0.9030 0.4398 -0.0066 0.026 Uiso 1 1 calc R
H18B H 0.8276 0.5540 0.0125 0.026 Uiso 1 1 calc R
C19 C 0.7125(6) 0.4111(6) -0.0103(4) 0.0206(8) Uani 1 1 d U
H19A H 0.7207 0.3752 -0.0642 0.025 Uiso 1 1 calc R
H19B H 0.7027 0.3501 0.0136 0.025 Uiso 1 1 calc R
C20 C 0.4848(6) 0.6809(6) 0.1454(4) 0.0230(15) Uani 1 1 d .
H20A H 0.5661 0.7154 0.1655 0.028 Uiso 1 1 calc R
H20B H 0.4475 0.7263 0.1150 0.028 Uiso 1 1 calc R
C21 C 0.4012(7) 0.6824(7) 0.2098(4) 0.0348(18) Uani 1 1 d .
H21A H 0.3193 0.6521 0.1900 0.052 Uiso 1 1 calc R
H21B H 0.3937 0.7601 0.2415 0.052 Uiso 1 1 calc R
H21C H 0.4370 0.6360 0.2392 0.052 Uiso 1 1 calc R
C22 C 0.9272(5) 0.6488(5) 0.3518(3) 0.0137(13) Uani 1 1 d .
C23 C 1.0321(6) 0.6388(5) 0.3066(4) 0.0173(9) Uani 1 1 d U
C24 C 1.0470(6) 0.7102(5) 0.2618(4) 0.0189(14) Uani 1 1 d .
H24 H 1.1166 0.7009 0.2313 0.023 Uiso 1 1 calc R
C25 C 0.9645(6) 0.7935(5) 0.2601(4) 0.0200(14) Uani 1 1 d .
C26 C 0.8630(6) 0.8031(5) 0.3064(4) 0.0192(14) Uani 1 1 d .
H26 H 0.8057 0.8610 0.3071 0.023 Uiso 1 1 calc R
C27 C 0.8411(6) 0.7328(5) 0.3514(4) 0.0179(14) Uani 1 1 d .
C28 C 0.7285(6) 0.7482(6) 0.4008(4) 0.0217(15) Uani 1 1 d .
C29 C 0.6486(7) 0.8460(7) 0.3930(5) 0.0360(19) Uani 1 1 d .
H29A H 0.5800 0.8555 0.4268 0.054 Uiso 1 1 calc R
H29B H 0.6159 0.8293 0.3417 0.054 Uiso 1 1 calc R
H29C H 0.6988 0.9155 0.4056 0.054 Uiso 1 1 calc R
C30 C 0.6458(6) 0.6412(6) 0.3780(4) 0.0262(16) Uani 1 1 d .
H30A H 0.6946 0.5759 0.3803 0.039 Uiso 1 1 calc R
H30B H 0.6126 0.6293 0.3272 0.039 Uiso 1 1 calc R
H30C H 0.5776 0.6500 0.4120 0.039 Uiso 1 1 calc R
C31 C 0.7722(6) 0.7738(6) 0.4817(4) 0.0267(16) Uani 1 1 d .
H31A H 0.8177 0.8460 0.4969 0.040 Uiso 1 1 calc R
H31B H 0.8263 0.7138 0.4876 0.040 Uiso 1 1 calc R
H31C H 0.7007 0.7781 0.5129 0.040 Uiso 1 1 calc R
C32 C 0.9870(9) 0.8755(8) 0.2140(5) 0.0472(12) Uani 1 1 d U
C33 C 1.0411(9) 0.8151(8) 0.1398(5) 0.0478(13) Uani 1 1 d U
H33A H 0.9851 0.7535 0.1123 0.072 Uiso 1 1 calc R
H33B H 1.1213 0.7844 0.1483 0.072 Uiso 1 1 calc R
H33C H 1.0516 0.8686 0.1108 0.072 Uiso 1 1 calc R
C34 C 0.8658(9) 0.9251(8) 0.1951(5) 0.0473(13) Uani 1 1 d U
H34A H 0.8813 0.9700 0.1610 0.071 Uiso 1 1 calc R
H34B H 0.8316 0.9733 0.2408 0.071 Uiso 1 1 calc R
H34C H 0.8069 0.8638 0.1714 0.071 Uiso 1 1 calc R
C35 C 1.0762(9) 0.9663(8) 0.2563(5) 0.0489(13) Uani 1 1 d U
H35A H 1.1450 0.9323 0.2767 0.073 Uiso 1 1 calc R
H35B H 1.0342 1.0190 0.2970 0.073 Uiso 1 1 calc R
H35C H 1.1078 1.0069 0.2229 0.073 Uiso 1 1 calc R
C36 C 1.1279(6) 0.5596(5) 0.3076(4) 0.0176(8) Uani 1 1 d U
H36 H 1.1918 0.5550 0.2736 0.021 Uiso 1 1 calc R
C37 C 1.2468(6) 0.4268(6) 0.3420(4) 0.0233(15) Uani 1 1 d .
H37A H 1.2741 0.4074 0.2902 0.028 Uiso 1 1 calc R
H37B H 1.2269 0.3556 0.3534 0.028 Uiso 1 1 calc R
C38 C 1.3524(6) 0.4904(7) 0.3954(4) 0.0291(17) Uani 1 1 d .
H38A H 1.4294 0.4480 0.3828 0.035 Uiso 1 1 calc R
H38B H 1.3650 0.5652 0.3874 0.035 Uiso 1 1 calc R
C39 C 1.3296(6) 0.5072(6) 0.4767(4) 0.0242(10) Uani 1 1 d U
H39A H 1.4056 0.5406 0.5055 0.029 Uiso 1 1 calc R
H39B H 1.3171 0.4319 0.4839 0.029 Uiso 1 1 calc R
C40 C 1.2227(6) 0.5795(6) 0.5106(4) 0.0230(9) Uani 1 1 d U
H40A H 1.2403 0.6110 0.5647 0.028 Uiso 1 1 calc R
H40B H 1.2169 0.6436 0.4892 0.028 Uiso 1 1 calc R
C41 C 0.9733(7) 0.3114(6) 0.3625(4) 0.0242(15) Uani 1 1 d U
H41A H 1.0486 0.2702 0.3693 0.029 Uiso 1 1 calc R
H41B H 0.9050 0.2812 0.3852 0.029 Uiso 1 1 calc R
C42 C 0.9438(9) 0.2853(7) 0.2806(5) 0.049(2) Uani 1 1 d U
H42A H 0.8631 0.3159 0.2728 0.073 Uiso 1 1 calc R
H42B H 0.9419 0.2034 0.2579 0.073 Uiso 1 1 calc R
H42C H 1.0072 0.3196 0.2576 0.073 Uiso 1 1 calc R
C43 C 0.1437(8) 0.8951(7) 0.4398(5) 0.043(2) Uani 1 1 d .
H43A H 0.1364 0.9725 0.4354 0.051 Uiso 1 1 calc R
H43B H 0.0811 0.8467 0.4052 0.051 Uiso 1 1 calc R
C44 C 0.3566(7) 0.8911(7) 0.9387(5) 0.040(2) Uani 1 1 d .
H44A H 0.4163 0.8407 0.9072 0.048 Uiso 1 1 calc R
H44B H 0.3653 0.9664 0.9309 0.048 Uiso 1 1 calc R
Cl1 Cl 0.2908(2) 0.8453(2) 0.41333(14) 0.0567(7) Uani 1 1 d .
Cl2 Cl 0.1122(2) 0.8968(2) 0.53084(13) 0.0531(7) Uani 1 1 d .
Cl3 Cl 0.39197(18) 0.90250(18) 1.03232(12) 0.0429(6) Uani 1 1 d .
Cl4 Cl 0.20544(19) 0.83780(19) 0.91101(13) 0.0487(6) Uani 1 1 d .
N1 N 0.6499(5) 0.4996(4) 0.1496(3) 0.0166(12) Uani 1 1 d .
N2 N 1.1361(5) 0.4956(4) 0.3489(3) 0.0180(9) Uani 1 1 d U
O1 O 0.4184(4) 0.4153(4) 0.1030(2) 0.0189(10) Uani 1 1 d .
O2 O 0.6049(4) 0.4770(4) 0.0005(2) 0.0187(8) Uani 1 1 d U
O3 O 0.9108(4) 0.5780(4) 0.3925(2) 0.0179(10) Uani 1 1 d .
O4 O 1.1052(4) 0.5207(4) 0.4992(3) 0.0211(8) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O1 Al1 O2 116.4(2) . .
O1 Al1 O2 91.3(2) . 2_665
O2 Al1 O2 77.2(2) . 2_665
O1 Al1 C20 116.2(3) . .
O2 Al1 C20 127.4(3) . .
O2 Al1 C20 99.2(2) 2_665 .
O1 Al1 N1 90.3(2) . .
O2 Al1 N1 90.6(2) . .
O2 Al1 N1 167.1(2) 2_665 .
C20 Al1 N1 91.5(3) . .
O1 Al1 Al1 106.97(17) . 2_665
O2 Al1 Al1 39.87(14) . 2_665
O2 Al1 Al1 37.35(13) 2_665 2_665
C20 Al1 Al1 118.8(2) . 2_665
N1 Al1 Al1 130.38(18) . 2_665
O3 Al2 O4 117.7(2) . .
O3 Al2 O4 91.3(2) . 2_766
O4 Al2 O4 76.8(2) . 2_766
O3 Al2 C41 119.4(3) . .
O4 Al2 C41 122.8(3) . .
O4 Al2 C41 98.4(3) 2_766 .
O3 Al2 N2 89.1(2) . .
O4 Al2 N2 91.2(2) . .
O4 Al2 N2 166.6(2) 2_766 .
C41 Al2 N2 93.0(3) . .
O3 Al2 Al2 107.55(17) . 2_766
O4 Al2 Al2 39.85(14) . 2_766
O4 Al2 Al2 36.92(13) 2_766 2_766
C41 Al2 Al2 115.5(2) . 2_766
N2 Al2 Al2 130.79(18) . 2_766
O1 C1 C6 120.7(6) . .
O1 C1 C2 120.4(6) . .
C6 C1 C2 119.0(6) . .
C3 C2 C1 119.6(6) . .
C3 C2 C15 118.5(6) . .
C1 C2 C15 121.8(6) . .
C4 C3 C2 122.6(6) . .
C3 C4 C5 116.3(6) . .
C3 C4 C11 123.9(6) . .
C5 C4 C11 119.7(6) . .
C6 C5 C4 124.5(6) . .
C5 C6 C1 118.0(6) . .
C5 C6 C7 120.9(6) . .
C1 C6 C7 121.2(6) . .
C8 C7 C9 107.7(6) . .
C8 C7 C6 112.9(6) . .
C9 C7 C6 109.2(6) . .
C8 C7 C10 107.9(6) . .
C9 C7 C10 109.9(6) . .
C6 C7 C10 109.2(5) . .
C14 C11 C13 109.1(8) . .
C14 C11 C12 108.8(7) . .
C13 C11 C12 109.3(7) . .
C14 C11 C4 109.5(6) . .
C13 C11 C4 109.5(6) . .
C12 C11 C4 110.6(6) . .
N1 C15 C2 127.3(6) . .
N1 C16 C17 111.8(5) . .
C18 C17 C16 115.4(6) . .
C17 C18 C19 116.2(5) . .
O2 C19 C18 113.9(5) . .
C21 C20 Al1 110.9(5) . .
O3 C22 C27 120.9(5) . .
O3 C22 C23 120.2(5) . .
C27 C22 C23 118.8(6) . .
C24 C23 C22 120.2(6) . .
C24 C23 C36 117.8(6) . .
C22 C23 C36 121.9(6) . .
C25 C24 C23 122.5(6) . .
C24 C25 C26 116.2(6) . .
C24 C25 C32 121.5(6) . .
C26 C25 C32 122.3(6) . .
C27 C26 C25 124.3(6) . .
C26 C27 C22 118.0(6) . .
C26 C27 C28 121.6(6) . .
C22 C27 C28 120.4(6) . .
C31 C28 C29 108.1(6) . .
C31 C28 C27 109.4(5) . .
C29 C28 C27 111.7(6) . .
C31 C28 C30 110.4(6) . .
C29 C28 C30 106.9(6) . .
C27 C28 C30 110.3(5) . .
C35 C32 C33 108.6(8) . .
C35 C32 C34 111.4(8) . .
C33 C32 C34 105.7(7) . .
C35 C32 C25 109.0(7) . .
C33 C32 C25 111.1(7) . .
C34 C32 C25 111.1(7) . .
N2 C36 C23 127.0(6) . .
N2 C37 C38 111.1(6) . .
C39 C38 C37 114.2(6) . .
C38 C39 C40 118.2(6) . .
O4 C40 C39 114.4(6) . .
C42 C41 Al2 116.5(5) . .
Cl2 C43 Cl1 113.0(5) . .
Cl3 C44 Cl4 112.3(5) . .
C15 N1 C16 116.5(5) . .
C15 N1 Al1 123.6(4) . .
C16 N1 Al1 119.8(4) . .
C36 N2 C37 116.4(5) . .
C36 N2 Al2 124.7(4) . .
C37 N2 Al2 118.8(4) . .
C1 O1 Al1 135.8(4) . .
C19 O2 Al1 130.6(4) . .
C19 O2 Al1 121.6(4) . 2_665
Al1 O2 Al1 102.8(2) . 2_665
C22 O3 Al2 136.3(4) . .
C40 O4 Al2 132.2(4) . .
C40 O4 Al2 121.3(4) . 2_766
Al2 O4 Al2 103.2(2) . 2_766
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.792(4) .
Al1 O2 1.831(5) .
Al1 O2 1.935(5) 2_665
Al1 C20 2.002(7) .
Al1 N1 2.047(5) .
Al1 Al1 2.943(4) 2_665
Al2 O3 1.791(4) .
Al2 O4 1.820(5) .
Al2 O4 1.941(5) 2_766
Al2 C41 1.991(7) .
Al2 N2 2.070(6) .
Al2 Al2 2.949(4) 2_766
C1 O1 1.334(8) .
C1 C6 1.409(9) .
C1 C2 1.430(9) .
C2 C3 1.402(9) .
C2 C15 1.439(9) .
C3 C4 1.367(10) .
C4 C5 1.414(10) .
C4 C11 1.549(10) .
C5 C6 1.385(9) .
C6 C7 1.547(9) .
C7 C8 1.521(10) .
C7 C9 1.538(10) .
C7 C10 1.551(10) .
C11 C14 1.503(12) .
C11 C13 1.508(11) .
C11 C12 1.542(11) .
C15 N1 1.281(8) .
C16 N1 1.477(8) .
C16 C17 1.529(10) .
C17 C18 1.502(10) .
C18 C19 1.555(9) .
C19 O2 1.417(8) .
C20 C21 1.534(10) .
C22 O3 1.336(7) .
C22 C27 1.405(9) .
C22 C23 1.428(9) .
C23 C24 1.399(9) .
C23 C36 1.439(9) .
C24 C25 1.378(9) .
C25 C26 1.411(9) .
C25 C32 1.536(10) .
C26 C27 1.403(9) .
C27 C28 1.539(9) .
C28 C31 1.520(10) .
C28 C29 1.534(10) .
C28 C30 1.540(9) .
C32 C35 1.498(14) .
C32 C33 1.521(14) .
C32 C34 1.530(12) .
C36 N2 1.262(8) .
C37 N2 1.466(8) .
C37 C38 1.547(10) .
C38 C39 1.512(10) .
C39 C40 1.512(10) .
C40 O4 1.441(8) .
C41 C42 1.503(11) .
C43 Cl2 1.751(9) .
C43 Cl1 1.752(9) .
C44 Cl3 1.754(9) .
C44 Cl4 1.767(8) .
O2 Al1 1.935(5) 2_665
O4 Al2 1.941(5) 2_766
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_4
O1 C1 C2 C3 178.3(6) . .
C6 C1 C2 C3 -2.6(9) . .
O1 C1 C2 C15 -5.1(9) . .
C6 C1 C2 C15 174.0(6) . .
C1 C2 C3 C4 2.9(10) . .
C15 C2 C3 C4 -173.7(6) . .
C2 C3 C4 C5 -1.1(10) . .
C2 C3 C4 C11 176.3(6) . .
C3 C4 C5 C6 -1.1(10) . .
C11 C4 C5 C6 -178.6(6) . .
C4 C5 C6 C1 1.3(10) . .
C4 C5 C6 C7 -180.0(6) . .
O1 C1 C6 C5 179.6(6) . .
C2 C1 C6 C5 0.5(9) . .
O1 C1 C6 C7 0.9(9) . .
C2 C1 C6 C7 -178.2(6) . .
C5 C6 C7 C8 -0.9(9) . .
C1 C6 C7 C8 177.7(6) . .
C5 C6 C7 C9 118.9(7) . .
C1 C6 C7 C9 -62.5(8) . .
C5 C6 C7 C10 -120.9(7) . .
C1 C6 C7 C10 57.7(8) . .
C3 C4 C11 C14 -119.0(8) . .
C5 C4 C11 C14 58.3(9) . .
C3 C4 C11 C13 121.4(8) . .
C5 C4 C11 C13 -61.3(9) . .
C3 C4 C11 C12 0.8(10) . .
C5 C4 C11 C12 178.2(7) . .
C3 C2 C15 N1 172.9(6) . .
C1 C2 C15 N1 -3.7(10) . .
N1 C16 C17 C18 68.9(7) . .
C16 C17 C18 C19 -61.4(8) . .
C17 C18 C19 O2 83.7(7) . .
O1 Al1 C20 C21 6.1(6) . .
O2 Al1 C20 C21 -177.0(4) . .
O2 Al1 C20 C21 102.1(5) 2_665 .
N1 Al1 C20 C21 -85.0(5) . .
Al1 Al1 C20 C21 136.0(4) 2_665 .
O3 C22 C23 C24 177.6(6) . .
C27 C22 C23 C24 -1.2(9) . .
O3 C22 C23 C36 -5.1(9) . .
C27 C22 C23 C36 176.1(6) . .
C22 C23 C24 C25 1.3(10) . .
C36 C23 C24 C25 -176.0(6) . .
C23 C24 C25 C26 -0.1(9) . .
C23 C24 C25 C32 176.2(7) . .
C24 C25 C26 C27 -1.4(10) . .
C32 C25 C26 C27 -177.7(7) . .
C25 C26 C27 C22 1.5(10) . .
C25 C26 C27 C28 179.8(6) . .
O3 C22 C27 C26 -179.0(6) . .
C23 C22 C27 C26 -0.2(9) . .
O3 C22 C27 C28 2.7(9) . .
C23 C22 C27 C28 -178.5(6) . .
C26 C27 C28 C31 -119.2(7) . .
C22 C27 C28 C31 59.1(8) . .
C26 C27 C28 C29 0.4(9) . .
C22 C27 C28 C29 178.7(6) . .
C26 C27 C28 C30 119.2(7) . .
C22 C27 C28 C30 -62.5(8) . .
C24 C25 C32 C35 -80.2(9) . .
C26 C25 C32 C35 95.9(9) . .
C24 C25 C32 C33 39.4(10) . .
C26 C25 C32 C33 -144.5(7) . .
C24 C25 C32 C34 156.7(7) . .
C26 C25 C32 C34 -27.2(11) . .
C24 C23 C36 N2 173.5(6) . .
C22 C23 C36 N2 -3.8(10) . .
N2 C37 C38 C39 68.8(8) . .
C37 C38 C39 C40 -63.9(8) . .
C38 C39 C40 O4 83.7(8) . .
O3 Al2 C41 C42 35.6(7) . .
O4 Al2 C41 C42 -148.5(6) . .
O4 Al2 C41 C42 131.9(6) 2_766 .
N2 Al2 C41 C42 -55.1(6) . .
Al2 Al2 C41 C42 166.3(5) 2_766 .
C2 C15 N1 C16 -174.2(6) . .
C2 C15 N1 Al1 10.9(9) . .
C17 C16 N1 C15 89.6(7) . .
C17 C16 N1 Al1 -95.2(6) . .
O1 Al1 N1 C15 -8.2(5) . .
O2 Al1 N1 C15 -124.6(5) . .
O2 Al1 N1 C15 -105.5(10) 2_665 .
C20 Al1 N1 C15 108.0(5) . .
Al1 Al1 N1 C15 -121.0(5) 2_665 .
O1 Al1 N1 C16 177.0(5) . .
O2 Al1 N1 C16 60.5(5) . .
O2 Al1 N1 C16 79.7(11) 2_665 .
C20 Al1 N1 C16 -66.9(5) . .
Al1 Al1 N1 C16 64.2(5) 2_665 .
C23 C36 N2 C37 -176.7(6) . .
C23 C36 N2 Al2 8.0(9) . .
C38 C37 N2 C36 89.1(7) . .
C38 C37 N2 Al2 -95.4(6) . .
O3 Al2 N2 C36 -3.6(5) . .
O4 Al2 N2 C36 -121.3(5) . .
O4 Al2 N2 C36 -95.7(10) 2_766 .
C41 Al2 N2 C36 115.7(6) . .
Al2 Al2 N2 C36 -116.3(5) 2_766 .
O3 Al2 N2 C37 -178.8(5) . .
O4 Al2 N2 C37 63.5(5) . .
O4 Al2 N2 C37 89.1(10) 2_766 .
C41 Al2 N2 C37 -59.4(5) . .
Al2 Al2 N2 C37 68.5(5) 2_766 .
C6 C1 O1 Al1 -173.3(5) . .
C2 C1 O1 Al1 5.8(9) . .
O2 Al1 O1 C1 91.0(6) . .
O2 Al1 O1 C1 167.4(6) 2_665 .
C20 Al1 O1 C1 -91.7(6) . .
N1 Al1 O1 C1 0.2(6) . .
Al1 Al1 O1 C1 132.9(6) 2_665 .
C18 C19 O2 Al1 -82.6(7) . .
C18 C19 O2 Al1 127.0(5) . 2_665
O1 Al1 O2 C19 -69.4(5) . .
O2 Al1 O2 C19 -154.5(6) 2_665 .
C20 Al1 O2 C19 113.7(5) . .
N1 Al1 O2 C19 21.3(5) . .
Al1 Al1 O2 C19 -154.5(6) 2_665 .
O1 Al1 O2 Al1 85.1(3) . 2_665
O2 Al1 O2 Al1 0.0 2_665 2_665
C20 Al1 O2 Al1 -91.9(3) . 2_665
N1 Al1 O2 Al1 175.7(2) . 2_665
C27 C22 O3 Al2 -171.0(5) . .
C23 C22 O3 Al2 10.2(9) . .
O4 Al2 O3 C22 85.3(6) . .
O4 Al2 O3 C22 161.0(6) 2_766 .
C41 Al2 O3 C22 -98.6(6) . .
N2 Al2 O3 C22 -5.6(6) . .
Al2 Al2 O3 C22 127.3(5) 2_766 .
C39 C40 O4 Al2 -75.5(7) . .
C39 C40 O4 Al2 128.6(5) . 2_766
O3 Al2 O4 C40 -74.6(6) . .
O4 Al2 O4 C40 -159.0(7) 2_766 .
C41 Al2 O4 C40 109.4(6) . .
N2 Al2 O4 C40 15.1(6) . .
Al2 Al2 O4 C40 -159.0(7) 2_766 .
O3 Al2 O4 Al2 84.5(3) . 2_766
O4 Al2 O4 Al2 0.000(2) 2_766 2_766
C41 Al2 O4 Al2 -91.5(3) . 2_766
N2 Al2 O4 Al2 174.1(2) . 2_766
