#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021014.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_7021014
loop_
_publ_author_name
'Yu, Xiao-Feng'
'Wang, Zhong-Xia'
_publ_section_title
;
 Dinuclear aluminum complexes supported by amino- or imino-phenolate
 ligands: synthesis, structures, and ring-opening polymerization catalysis
 of rac-lactide.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3860
_journal_page_last               3868
_journal_paper_doi               10.1039/c2dt32520a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C38.5 H44 Al2 N2 O2'
_chemical_formula_weight         620.72
_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                104.683(2)
_cell_angle_beta                 91.7960(10)
_cell_angle_gamma                103.913(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1161(8)
_cell_length_b                   13.6920(11)
_cell_length_c                   15.7135(13)
_cell_measurement_reflns_used    1255
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.133
_cell_measurement_theta_min      2.345
_cell_volume                     1832.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.1492
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9701
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.9922
_exptl_absorpt_correction_T_min  0.9767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6382
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0156P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.1049
_reflns_number_gt                2380
_reflns_number_total             6382
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32520a.txt
_cod_data_source_block           110309a
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C38.50 H44 Al2 N2 O2'
_cod_database_code               7021014
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 0.56133(14) 0.65619(11) 0.21429(9) 0.0601(4) Uani 1 1 d .
Al2 Al 1.02890(14) 0.90452(11) 0.73585(9) 0.0607(4) Uani 1 1 d .
N1 N 0.3815(4) 0.5633(3) 0.2445(2) 0.0570(9) Uani 1 1 d .
N2 N 1.2250(4) 0.8791(2) 0.7028(2) 0.0556(9) Uani 1 1 d .
O1 O 0.6052(3) 0.7420(2) 0.32225(17) 0.0624(8) Uani 1 1 d .
O2 O 0.9609(3) 0.8972(2) 0.62762(17) 0.0601(8) Uani 1 1 d .
C1 C 0.7744(4) 0.8857(3) 0.4763(2) 0.0498(11) Uani 1 1 d .
H1A H 0.7749 0.9413 0.5289 0.060 Uiso 1 1 calc R
H1B H 0.7497 0.9088 0.4254 0.060 Uiso 1 1 calc R
C2 C 0.3616(5) 0.5653(3) 0.3259(3) 0.0585(12) Uani 1 1 d .
H2 H 0.2773 0.5171 0.3357 0.070 Uiso 1 1 calc R
C3 C 0.4560(5) 0.6338(3) 0.4025(3) 0.0514(11) Uani 1 1 d .
C4 C 0.5726(5) 0.7208(3) 0.3987(3) 0.0494(11) Uani 1 1 d .
C5 C 0.6524(4) 0.7894(3) 0.4784(3) 0.0472(11) Uani 1 1 d .
C6 C 0.6171(4) 0.7655(3) 0.5574(3) 0.0523(11) Uani 1 1 d .
H6 H 0.6704 0.8104 0.6097 0.063 Uiso 1 1 calc R
C7 C 0.5058(5) 0.6776(4) 0.5624(3) 0.0542(12) Uani 1 1 d .
C8 C 0.4262(4) 0.6143(3) 0.4854(3) 0.0564(12) Uani 1 1 d .
H8 H 0.3498 0.5562 0.4873 0.068 Uiso 1 1 calc R
C9 C 0.4751(5) 0.6553(3) 0.6509(2) 0.0778(14) Uani 1 1 d .
H9A H 0.3680 0.6279 0.6518 0.117 Uiso 1 1 calc R
H9B H 0.5102 0.7188 0.6974 0.117 Uiso 1 1 calc R
H9C H 0.5278 0.6052 0.6596 0.117 Uiso 1 1 calc R
C10 C 1.2593(4) 0.8625(3) 0.6218(3) 0.0536(12) Uani 1 1 d .
H10 H 1.3563 0.8542 0.6123 0.064 Uiso 1 1 calc R
C11 C 1.1639(4) 0.8555(3) 0.5456(3) 0.0483(11) Uani 1 1 d .
C12 C 1.0175(4) 0.8739(3) 0.5502(3) 0.0452(11) Uani 1 1 d .
C13 C 0.9318(4) 0.8671(3) 0.4717(3) 0.0448(10) Uani 1 1 d .
C14 C 0.9939(4) 0.8447(3) 0.3928(3) 0.0509(11) Uani 1 1 d .
H14 H 0.9370 0.8411 0.3414 0.061 Uiso 1 1 calc R
C15 C 1.1391(5) 0.8268(3) 0.3857(3) 0.0537(11) Uani 1 1 d .
C16 C 1.2204(4) 0.8324(3) 0.4618(3) 0.0527(11) Uani 1 1 d .
H16 H 1.3166 0.8205 0.4587 0.063 Uiso 1 1 calc R
C17 C 1.2021(4) 0.8047(3) 0.2967(2) 0.0779(14) Uani 1 1 d .
H17A H 1.2113 0.8639 0.2731 0.117 Uiso 1 1 calc R
H17B H 1.1347 0.7444 0.2569 0.117 Uiso 1 1 calc R
H17C H 1.3002 0.7919 0.3038 0.117 Uiso 1 1 calc R
C18 C 0.2663(5) 0.4941(3) 0.1762(3) 0.0588(12) Uani 1 1 d .
C19 C 0.1156(5) 0.4930(3) 0.1799(3) 0.0708(13) Uani 1 1 d .
H19 H 0.0853 0.5366 0.2279 0.085 Uiso 1 1 calc R
C20 C 0.0084(5) 0.4269(4) 0.1123(3) 0.0760(14) Uani 1 1 d .
H20 H -0.0933 0.4266 0.1159 0.091 Uiso 1 1 calc R
C21 C 0.0490(6) 0.3620(4) 0.0404(3) 0.0719(14) Uani 1 1 d .
C22 C 0.1996(6) 0.3641(4) 0.0379(3) 0.0833(15) Uani 1 1 d .
H22 H 0.2298 0.3202 -0.0099 0.100 Uiso 1 1 calc R
C23 C 0.3077(5) 0.4295(4) 0.1041(3) 0.0775(14) Uani 1 1 d .
H23 H 0.4094 0.4299 0.1000 0.093 Uiso 1 1 calc R
C24 C -0.0687(5) 0.2906(4) -0.0327(3) 0.1141(18) Uani 1 1 d .
H24A H -0.0355 0.2972 -0.0888 0.171 Uiso 1 1 calc R
H24B H -0.1633 0.3095 -0.0255 0.171 Uiso 1 1 calc R
H24C H -0.0823 0.2196 -0.0302 0.171 Uiso 1 1 calc R
C25 C 1.3442(5) 0.8904(4) 0.7704(3) 0.0603(13) Uani 1 1 d .
C26 C 1.3179(5) 0.8325(4) 0.8305(3) 0.0795(15) Uani 1 1 d .
H26 H 1.2234 0.7868 0.8284 0.095 Uiso 1 1 calc R
C27 C 1.4331(7) 0.8425(4) 0.8943(3) 0.0911(17) Uani 1 1 d .
H27 H 1.4157 0.8008 0.9332 0.109 Uiso 1 1 calc R
C28 C 1.5704(6) 0.9115(5) 0.9014(3) 0.0797(16) Uani 1 1 d .
C29 C 1.5938(5) 0.9703(4) 0.8422(3) 0.0894(16) Uani 1 1 d .
H29 H 1.6870 1.0182 0.8461 0.107 Uiso 1 1 calc R
C30 C 1.4819(6) 0.9602(4) 0.7766(3) 0.0764(14) Uani 1 1 d .
H30 H 1.5004 1.0008 0.7369 0.092 Uiso 1 1 calc R
C31 C 1.6956(5) 0.9228(4) 0.9729(3) 0.1143(19) Uani 1 1 d .
H31A H 1.6551 0.9305 1.0292 0.171 Uiso 1 1 calc R
H31B H 1.7765 0.9833 0.9750 0.171 Uiso 1 1 calc R
H31C H 1.7339 0.8618 0.9594 0.171 Uiso 1 1 calc R
C32 C 0.4954(4) 0.7214(3) 0.1289(3) 0.0788(14) Uani 1 1 d .
H32A H 0.4172 0.7540 0.1513 0.118 Uiso 1 1 calc R
H32B H 0.4565 0.6692 0.0743 0.118 Uiso 1 1 calc R
H32C H 0.5800 0.7731 0.1190 0.118 Uiso 1 1 calc R
C33 C 0.7135(5) 0.5759(3) 0.1849(3) 0.0960(16) Uani 1 1 d .
H33A H 0.8131 0.6229 0.1953 0.144 Uiso 1 1 calc R
H33B H 0.6945 0.5370 0.1238 0.144 Uiso 1 1 calc R
H33C H 0.7073 0.5286 0.2213 0.144 Uiso 1 1 calc R
C34 C 0.9065(5) 0.7908(3) 0.7768(3) 0.1015(18) Uani 1 1 d .
H34A H 0.8065 0.8008 0.7843 0.152 Uiso 1 1 calc R
H34B H 0.9530 0.7903 0.8323 0.152 Uiso 1 1 calc R
H34C H 0.8996 0.7255 0.7340 0.152 Uiso 1 1 calc R
C35 C 1.0731(5) 1.0460(3) 0.8142(3) 0.0945(16) Uani 1 1 d .
H35A H 1.1509 1.0914 0.7922 0.142 Uiso 1 1 calc R
H35B H 1.1073 1.0456 0.8725 0.142 Uiso 1 1 calc R
H35C H 0.9828 1.0706 0.8165 0.142 Uiso 1 1 calc R
C36 C 0.036(2) 0.470(2) 0.532(3) 0.090(5) Uani 0.50 1 d P
C37 C -0.001(11) 0.563(7) 0.572(5) 0.093(19) Uani 0.50 1 d P
H37 H 0.0218 0.5928 0.6325 0.111 Uiso 0.50 1 d PR
C38 C -0.072(2) 0.6108(16) 0.521(3) 0.105(7) Uani 0.50 1 d P
H38 H -0.0961 0.6730 0.5472 0.126 Uiso 0.50 1 d PR
C39 C -0.106(5) 0.566(4) 0.430(4) 0.107(10) Uani 0.50 1 d P
H39 H -0.1530 0.5982 0.3963 0.128 Uiso 0.50 1 d PR
C40 C -0.069(3) 0.473(3) 0.391(2) 0.117(7) Uani 0.50 1 d P
H40 H -0.0918 0.4431 0.3305 0.140 Uiso 0.50 1 d PR
C41 C 0.002(11) 0.425(7) 0.442(6) 0.10(2) Uani 0.50 1 d P
H41 H 0.0261 0.3629 0.4158 0.117 Uiso 0.50 1 d PR
C42 C 0.111(6) 0.420(5) 0.588(5) 0.15(3) Uani 0.50 1 d P
H42A H 0.1903 0.3949 0.5581 0.219 Uiso 0.50 1 d PR
H42B H 0.0382 0.3628 0.5999 0.219 Uiso 0.50 1 d PR
H42C H 0.1546 0.4706 0.6432 0.219 Uiso 0.50 1 d PR
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
O1 Al1 C32 112.55(16) . .
O1 Al1 C33 111.28(18) . .
C32 Al1 C33 119.36(17) . .
O1 Al1 N1 94.45(14) . .
C32 Al1 N1 108.57(17) . .
C33 Al1 N1 107.53(17) . .
O2 Al2 C34 110.61(18) . .
O2 Al2 C35 112.69(16) . .
C34 Al2 C35 118.14(19) . .
O2 Al2 N2 94.59(13) . .
C34 Al2 N2 111.68(16) . .
C35 Al2 N2 106.55(17) . .
C2 N1 C18 118.5(4) . .
C2 N1 Al1 120.8(3) . .
C18 N1 Al1 120.6(3) . .
C10 N2 C25 117.1(3) . .
C10 N2 Al2 122.2(3) . .
C25 N2 Al2 120.3(3) . .
C4 O1 Al1 128.2(3) . .
C12 O2 Al2 132.5(2) . .
C5 C1 C13 113.0(3) . .
C5 C1 H1A 109.0 . .
C13 C1 H1A 109.0 . .
C5 C1 H1B 109.0 . .
C13 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
N1 C2 C3 126.7(4) . .
N1 C2 H2 116.6 . .
C3 C2 H2 116.6 . .
C4 C3 C8 119.5(4) . .
C4 C3 C2 122.6(4) . .
C8 C3 C2 117.9(4) . .
O1 C4 C3 121.6(4) . .
O1 C4 C5 119.4(4) . .
C3 C4 C5 118.9(4) . .
C6 C5 C4 118.5(4) . .
C6 C5 C1 121.6(4) . .
C4 C5 C1 120.0(4) . .
C5 C6 C7 123.5(4) . .
C5 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C8 C7 C6 117.4(4) . .
C8 C7 C9 122.0(4) . .
C6 C7 C9 120.6(4) . .
C7 C8 C3 122.2(4) . .
C7 C8 H8 118.9 . .
C3 C8 H8 118.9 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C11 126.9(4) . .
N2 C10 H10 116.5 . .
C11 C10 H10 116.5 . .
C16 C11 C12 118.6(4) . .
C16 C11 C10 118.3(4) . .
C12 C11 C10 123.0(4) . .
O2 C12 C13 120.1(4) . .
O2 C12 C11 120.5(4) . .
C13 C12 C11 119.4(3) . .
C14 C13 C12 118.9(4) . .
C14 C13 C1 121.6(4) . .
C12 C13 C1 119.5(3) . .
C13 C14 C15 123.3(4) . .
C13 C14 H14 118.3 . .
C15 C14 H14 118.3 . .
C16 C15 C14 117.3(4) . .
C16 C15 C17 122.1(4) . .
C14 C15 C17 120.6(4) . .
C15 C16 C11 122.5(4) . .
C15 C16 H16 118.8 . .
C11 C16 H16 118.8 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 118.6(4) . .
C19 C18 N1 121.7(4) . .
C23 C18 N1 119.7(4) . .
C18 C19 C20 120.2(4) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 121.5(4) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C22 C21 C20 117.5(5) . .
C22 C21 C24 121.5(5) . .
C20 C21 C24 121.0(5) . .
C21 C22 C23 121.8(5) . .
C21 C22 H22 119.1 . .
C23 C22 H22 119.1 . .
C18 C23 C22 120.4(5) . .
C18 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C30 C25 C26 119.3(5) . .
C30 C25 N2 120.8(4) . .
C26 C25 N2 119.9(5) . .
C25 C26 C27 119.7(5) . .
C25 C26 H26 120.2 . .
C27 C26 H26 120.2 . .
C28 C27 C26 121.7(5) . .
C28 C27 H27 119.1 . .
C26 C27 H27 119.1 . .
C27 C28 C29 117.9(5) . .
C27 C28 C31 121.2(5) . .
C29 C28 C31 120.9(5) . .
C28 C29 C30 121.5(5) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C25 C30 C29 119.8(4) . .
C25 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Al1 C32 H32A 109.5 . .
Al1 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Al1 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Al1 C33 H33A 109.5 . .
Al1 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Al1 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Al2 C34 H34A 109.5 . .
Al2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Al2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Al2 C35 H35A 109.5 . .
Al2 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Al2 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C39 C36 C40 72(4) 2_566 2_566
C39 C36 C38 69(3) 2_566 2_566
C40 C36 C38 140(4) 2_566 2_566
C39 C36 C41 118(6) 2_566 .
C40 C36 C41 168(5) 2_566 .
C38 C36 C41 49(5) 2_566 .
C39 C36 C37 122(6) 2_566 .
C40 C36 C37 50(5) 2_566 .
C38 C36 C37 167(5) 2_566 .
C41 C36 C37 120(8) . .
C39 C36 C42 7(4) 2_566 .
C40 C36 C42 69(4) 2_566 .
C38 C36 C42 73(3) 2_566 .
C41 C36 C42 121(6) . .
C37 C36 C42 119(6) . .
C39 C36 C41 131(6) 2_566 2_566
C40 C36 C41 60(4) 2_566 2_566
C38 C36 C41 156(5) 2_566 2_566
C41 C36 C41 110(5) . 2_566
C37 C36 C41 11(6) . 2_566
C42 C36 C41 129(6) . 2_566
C39 C36 C37 124(5) 2_566 2_566
C40 C36 C37 159(4) 2_566 2_566
C38 C36 C37 56(4) 2_566 2_566
C41 C36 C37 9(7) . 2_566
C37 C36 C37 112(4) . 2_566
C42 C36 C37 129(5) . 2_566
C41 C36 C37 102(6) 2_566 2_566
C39 C36 C36 168(3) 2_566 2_566
C40 C36 C36 111(3) 2_566 2_566
C38 C36 C36 106(4) 2_566 2_566
C41 C36 C36 59(5) . 2_566
C37 C36 C36 62(4) . 2_566
C42 C36 C36 175(3) . 2_566
C41 C36 C36 51(3) 2_566 2_566
C37 C36 C36 50(4) 2_566 2_566
C41 C37 C40 146(10) 2_566 2_566
C41 C37 C38 27(10) 2_566 .
C40 C37 C38 173(7) 2_566 .
C41 C37 C36 108(10) 2_566 .
C40 C37 C36 58(4) 2_566 .
C38 C37 C36 120(7) . .
C41 C37 C36 45(10) 2_566 2_566
C40 C37 C36 124(6) 2_566 2_566
C38 C37 C36 52(4) . 2_566
C36 C37 C36 68(4) . 2_566
C41 C37 H37 125.4 2_566 .
C40 C37 H37 62.6 2_566 .
C38 C37 H37 120.1 . .
C36 C37 H37 120.0 . .
C36 C37 H37 170.8 2_566 .
C41 C38 C36 69(5) 2_566 2_566
C41 C38 C39 117(6) 2_566 .
C36 C38 C39 49(3) 2_566 .
C41 C38 C37 7(7) 2_566 .
C36 C38 C37 72(4) 2_566 .
C39 C38 C37 120(4) . .
C41 C38 C42 126(6) 2_566 2_566
C36 C38 C42 58(3) 2_566 2_566
C39 C38 C42 11(5) . 2_566
C37 C38 C42 130(4) . 2_566
C41 C38 H38 122.1 2_566 .
C36 C38 H38 167.2 2_566 .
C39 C38 H38 120.0 . .
C37 C38 H38 119.9 . .
C42 C38 H38 110.1 2_566 .
C42 C39 C36 151(10) 2_566 2_566
C42 C39 C38 128(10) 2_566 .
C36 C39 C38 63(4) 2_566 .
C42 C39 C40 108(10) 2_566 .
C36 C39 C40 58(3) 2_566 .
C38 C39 C40 120(5) . .
C42 C39 H39 21.7 2_566 .
C36 C39 H39 172.9 2_566 .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C37 C40 C36 72(5) 2_566 2_566
C37 C40 C41 7(7) 2_566 .
C36 C40 C41 70(4) 2_566 .
C37 C40 C39 122(6) 2_566 .
C36 C40 C39 50(3) 2_566 .
C41 C40 C39 120(6) . .
C37 C40 C42 134(6) 2_566 2_566
C36 C40 C42 63(3) 2_566 2_566
C41 C40 C42 133(6) . 2_566
C39 C40 C42 14(5) . 2_566
C37 C40 H40 117.4 2_566 .
C36 C40 H40 168.2 2_566 .
C41 C40 H40 120.1 . .
C39 C40 H40 120.0 . .
C42 C40 H40 106.7 2_566 .
C37 C41 C38 146(10) 2_566 2_566
C37 C41 C36 125(10) 2_566 .
C38 C41 C36 63(4) 2_566 .
C37 C41 C40 27(10) 2_566 .
C38 C41 C40 173(8) 2_566 .
C36 C41 C40 120(8) . .
C37 C41 C36 61(10) 2_566 2_566
C38 C41 C36 131(7) 2_566 2_566
C36 C41 C36 70(5) . 2_566
C40 C41 C36 50(4) . 2_566
C37 C41 H41 108.2 2_566 .
C38 C41 H41 57.9 2_566 .
C36 C41 H41 120.0 . .
C40 C41 H41 119.9 . .
C36 C41 H41 168.9 2_566 .
C39 C42 C36 21(10) 2_566 .
C39 C42 C40 58(10) 2_566 2_566
C36 C42 C40 48(2) . 2_566
C39 C42 C38 41(10) 2_566 2_566
C36 C42 C38 49(3) . 2_566
C40 C42 C38 97(4) 2_566 2_566
C39 C42 H42A 89.5 2_566 .
C36 C42 H42A 109.4 . .
C40 C42 H42A 133.6 2_566 .
C38 C42 H42A 68.8 2_566 .
C39 C42 H42B 125.3 2_566 .
C36 C42 H42B 109.5 . .
C40 C42 H42B 116.3 2_566 .
C38 C42 H42B 98.2 2_566 .
H42A C42 H42B 109.5 . .
C39 C42 H42C 111.3 2_566 .
C36 C42 H42C 109.5 . .
C40 C42 H42C 62.4 2_566 .
C38 C42 H42C 150.5 2_566 .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.772(3) .
Al1 C32 1.942(4) .
Al1 C33 1.965(4) .
Al1 N1 1.970(3) .
Al2 O2 1.762(3) .
Al2 C34 1.949(4) .
Al2 C35 1.954(4) .
Al2 N2 1.963(3) .
N1 C2 1.292(4) .
N1 C18 1.445(5) .
N2 C10 1.297(4) .
N2 C25 1.447(5) .
O1 C4 1.331(4) .
O2 C12 1.331(4) .
C1 C5 1.515(5) .
C1 C13 1.517(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.430(5) .
C2 H2 0.9300 .
C3 C4 1.409(5) .
C3 C8 1.416(5) .
C4 C5 1.414(5) .
C5 C6 1.390(4) .
C6 C7 1.396(5) .
C6 H6 0.9300 .
C7 C8 1.361(5) .
C7 C9 1.518(5) .
C8 H8 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C11 1.427(5) .
C10 H10 0.9300 .
C11 C16 1.417(4) .
C11 C12 1.417(4) .
C12 C13 1.409(5) .
C13 C14 1.374(4) .
C14 C15 1.405(4) .
C14 H14 0.9300 .
C15 C16 1.363(5) .
C15 C17 1.515(4) .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.373(5) .
C18 C23 1.375(5) .
C19 C20 1.387(5) .
C19 H19 0.9300 .
C20 C21 1.371(5) .
C20 H20 0.9300 .
C21 C22 1.369(5) .
C21 C24 1.509(6) .
C22 C23 1.375(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C30 1.366(5) .
C25 C26 1.370(5) .
C26 C27 1.386(6) .
C26 H26 0.9300 .
C27 C28 1.357(6) .
C27 H27 0.9300 .
C28 C29 1.367(5) .
C28 C31 1.528(6) .
C29 C30 1.384(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C39 1.12(7) 2_566
C36 C40 1.24(4) 2_566
C36 C38 1.32(4) 2_566
C36 C41 1.39(8) .
C36 C37 1.39(9) .
C36 C42 1.48(7) .
C36 C41 1.52(11) 2_566
C36 C37 1.59(9) 2_566
C36 C36 1.67(6) 2_566
C37 C41 0.31(19) 2_566
C37 C40 1.12(12) 2_566
C37 C38 1.39(10) .
C37 C36 1.59(9) 2_566
C37 H37 0.9300 .
C38 C41 1.12(12) 2_566
C38 C36 1.32(4) 2_566
C38 C39 1.39(7) .
C38 C42 1.67(7) 2_566
C38 H38 0.9300 .
C39 C42 0.40(14) 2_566
C39 C36 1.12(7) 2_566
C39 C40 1.39(7) .
C39 H39 0.9300 .
C40 C37 1.12(12) 2_566
C40 C36 1.24(4) 2_566
C40 C41 1.39(11) .
C40 C42 1.56(7) 2_566
C40 H40 0.9300 .
C41 C37 0.31(19) 2_566
C41 C38 1.12(12) 2_566
C41 C36 1.52(11) 2_566
C41 H41 0.9300 .
C42 C39 0.40(14) 2_566
C42 C40 1.56(7) 2_566
C42 C38 1.67(7) 2_566
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
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 Al1 N1 C2 -17.5(3) . .
C32 Al1 N1 C2 -133.1(3) . .
C33 Al1 N1 C2 96.5(3) . .
O1 Al1 N1 C18 160.3(3) . .
C32 Al1 N1 C18 44.7(3) . .
C33 Al1 N1 C18 -85.7(3) . .
O2 Al2 N2 C10 -1.3(3) . .
C34 Al2 N2 C10 113.0(4) . .
C35 Al2 N2 C10 -116.6(3) . .
O2 Al2 N2 C25 171.4(3) . .
C34 Al2 N2 C25 -74.3(4) . .
C35 Al2 N2 C25 56.1(3) . .
C32 Al1 O1 C4 139.0(3) . .
C33 Al1 O1 C4 -84.0(3) . .
N1 Al1 O1 C4 26.8(3) . .
C34 Al2 O2 C12 -110.2(3) . .
C35 Al2 O2 C12 115.1(3) . .
N2 Al2 O2 C12 5.0(4) . .
C18 N1 C2 C3 -174.7(4) . .
Al1 N1 C2 C3 3.2(6) . .
N1 C2 C3 C4 10.4(6) . .
N1 C2 C3 C8 -171.7(4) . .
Al1 O1 C4 C3 -20.6(5) . .
Al1 O1 C4 C5 162.0(3) . .
C8 C3 C4 O1 179.6(3) . .
C2 C3 C4 O1 -2.5(6) . .
C8 C3 C4 C5 -3.0(5) . .
C2 C3 C4 C5 175.0(4) . .
O1 C4 C5 C6 -179.7(3) . .
C3 C4 C5 C6 2.9(5) . .
O1 C4 C5 C1 -0.2(5) . .
C3 C4 C5 C1 -177.7(3) . .
C13 C1 C5 C6 87.4(4) . .
C13 C1 C5 C4 -92.0(4) . .
C4 C5 C6 C7 -0.5(5) . .
C1 C5 C6 C7 -179.9(3) . .
C5 C6 C7 C8 -1.7(6) . .
C5 C6 C7 C9 178.9(3) . .
C6 C7 C8 C3 1.6(6) . .
C9 C7 C8 C3 -179.0(3) . .
C4 C3 C8 C7 0.7(6) . .
C2 C3 C8 C7 -177.3(4) . .
C25 N2 C10 C11 -175.8(4) . .
Al2 N2 C10 C11 -2.8(6) . .
N2 C10 C11 C16 -177.3(4) . .
N2 C10 C11 C12 4.7(7) . .
Al2 O2 C12 C13 175.6(3) . .
Al2 O2 C12 C11 -4.4(5) . .
C16 C11 C12 O2 -179.1(3) . .
C10 C11 C12 O2 -1.1(6) . .
C16 C11 C12 C13 1.0(5) . .
C10 C11 C12 C13 178.9(3) . .
O2 C12 C13 C14 178.9(3) . .
C11 C12 C13 C14 -1.2(5) . .
O2 C12 C13 C1 -0.5(5) . .
C11 C12 C13 C1 179.4(3) . .
C5 C1 C13 C14 96.9(4) . .
C5 C1 C13 C12 -83.7(4) . .
C12 C13 C14 C15 0.7(6) . .
C1 C13 C14 C15 -179.9(3) . .
C13 C14 C15 C16 0.0(6) . .
C13 C14 C15 C17 -178.7(4) . .
C14 C15 C16 C11 -0.3(6) . .
C17 C15 C16 C11 178.4(4) . .
C12 C11 C16 C15 -0.2(6) . .
C10 C11 C16 C15 -178.3(4) . .
C2 N1 C18 C19 50.8(6) . .
Al1 N1 C18 C19 -127.0(4) . .
C2 N1 C18 C23 -131.0(4) . .
Al1 N1 C18 C23 51.1(5) . .
C23 C18 C19 C20 0.6(6) . .
N1 C18 C19 C20 178.8(4) . .
C18 C19 C20 C21 -0.4(7) . .
C19 C20 C21 C22 0.5(7) . .
C19 C20 C21 C24 -180.0(4) . .
C20 C21 C22 C23 -0.8(7) . .
C24 C21 C22 C23 179.6(5) . .
C19 C18 C23 C22 -0.9(7) . .
N1 C18 C23 C22 -179.2(4) . .
C21 C22 C23 C18 1.1(7) . .
C10 N2 C25 C30 52.6(5) . .
Al2 N2 C25 C30 -120.5(4) . .
C10 N2 C25 C26 -129.2(4) . .
Al2 N2 C25 C26 57.7(5) . .
C30 C25 C26 C27 -2.6(7) . .
N2 C25 C26 C27 179.1(4) . .
C25 C26 C27 C28 2.7(7) . .
C26 C27 C28 C29 -1.3(8) . .
C26 C27 C28 C31 179.1(4) . .
C27 C28 C29 C30 -0.2(7) . .
C31 C28 C29 C30 179.4(4) . .
C26 C25 C30 C29 1.2(7) . .
N2 C25 C30 C29 179.5(4) . .
C28 C29 C30 C25 0.2(7) . .
C39 C36 C37 C41 145(35) 2_566 2_566
C40 C36 C37 C41 145(39) 2_566 2_566
C38 C36 C37 C41 0(54) 2_566 2_566
C41 C36 C37 C41 -27(42) . 2_566
C42 C36 C37 C41 153(35) . 2_566
C37 C36 C37 C41 -22(35) 2_566 2_566
C36 C36 C37 C41 -22(35) 2_566 2_566
C39 C36 C37 C40 0(6) 2_566 2_566
C38 C36 C37 C40 -146(17) 2_566 2_566
C41 C36 C37 C40 -172(4) . 2_566
C42 C36 C37 C40 8(5) . 2_566
C41 C36 C37 C40 -145(39) 2_566 2_566
C37 C36 C37 C40 -167(5) 2_566 2_566
C36 C36 C37 C40 -167(5) 2_566 2_566
C39 C36 C37 C38 172(5) 2_566 .
C40 C36 C37 C38 172(8) 2_566 .
C38 C36 C37 C38 26(24) 2_566 .
C41 C36 C37 C38 0(11) . .
C42 C36 C37 C38 180(5) . .
C41 C36 C37 C38 27(32) 2_566 .
C37 C36 C37 C38 5(4) 2_566 .
C36 C36 C37 C38 5(4) 2_566 .
C39 C36 C37 C36 167(3) 2_566 2_566
C40 C36 C37 C36 167(5) 2_566 2_566
C38 C36 C37 C36 21(20) 2_566 2_566
C41 C36 C37 C36 -5(8) . 2_566
C42 C36 C37 C36 175(3) . 2_566
C41 C36 C37 C36 22(35) 2_566 2_566
C37 C36 C37 C36 0.000(6) 2_566 2_566
C40 C37 C38 C41 0(32) 2_566 2_566
C36 C37 C38 C41 -70(58) . 2_566
C36 C37 C38 C41 -64(59) 2_566 2_566
C41 C37 C38 C36 64(59) 2_566 2_566
C40 C37 C38 C36 64(63) 2_566 2_566
C36 C37 C38 C36 -6(5) . 2_566
C41 C37 C38 C39 70(60) 2_566 .
C40 C37 C38 C39 70(65) 2_566 .
C36 C37 C38 C39 0(8) . .
C36 C37 C38 C39 6(4) 2_566 .
C41 C37 C38 C42 65(61) 2_566 2_566
C40 C37 C38 C42 65(66) 2_566 2_566
C36 C37 C38 C42 -6(9) . 2_566
C36 C37 C38 C42 0(5) 2_566 2_566
C41 C38 C39 C42 -148(18) 2_566 2_566
C36 C38 C39 C42 -148(20) 2_566 2_566
C37 C38 C39 C42 -156(18) . 2_566
C41 C38 C39 C36 0(6) 2_566 2_566
C37 C38 C39 C36 -8(5) . 2_566
C42 C38 C39 C36 148(20) 2_566 2_566
C41 C38 C39 C40 8(7) 2_566 .
C36 C38 C39 C40 8(2) 2_566 .
C37 C38 C39 C40 0(6) . .
C42 C38 C39 C40 156(21) 2_566 .
C42 C39 C40 C37 152(16) 2_566 2_566
C36 C39 C40 C37 0(6) 2_566 2_566
C38 C39 C40 C37 -8(7) . 2_566
C42 C39 C40 C36 152(17) 2_566 2_566
C38 C39 C40 C36 -8(2) . 2_566
C42 C39 C40 C41 160(16) 2_566 .
C36 C39 C40 C41 8(5) 2_566 .
C38 C39 C40 C41 0(6) . .
C36 C39 C40 C42 -152(17) 2_566 2_566
C38 C39 C40 C42 -160(19) . 2_566
C39 C36 C41 C37 -141(45) 2_566 2_566
C40 C36 C41 C37 1(65) 2_566 2_566
C38 C36 C41 C37 -141(48) 2_566 2_566
C37 C36 C41 C37 32(51) . 2_566
C42 C36 C41 C37 -148(45) . 2_566
C41 C36 C41 C37 26(44) 2_566 2_566
C36 C36 C41 C37 26(44) 2_566 2_566
C39 C36 C41 C38 0(6) 2_566 2_566
C40 C36 C41 C38 142(19) 2_566 2_566
C37 C36 C41 C38 172(3) . 2_566
C42 C36 C41 C38 -7(6) . 2_566
C41 C36 C41 C38 167(5) 2_566 2_566
C37 C36 C41 C38 141(48) 2_566 2_566
C36 C36 C41 C38 167(5) 2_566 2_566
C39 C36 C41 C40 -172(5) 2_566 .
C40 C36 C41 C40 -31(26) 2_566 .
C38 C36 C41 C40 -172(9) 2_566 .
C37 C36 C41 C40 0(12) . .
C42 C36 C41 C40 -180(5) . .
C41 C36 C41 C40 -5(4) 2_566 .
C37 C36 C41 C40 -31(41) 2_566 .
C36 C36 C41 C40 -5(4) 2_566 .
C39 C36 C41 C36 -167(3) 2_566 2_566
C40 C36 C41 C36 -25(23) 2_566 2_566
C38 C36 C41 C36 -167(5) 2_566 2_566
C37 C36 C41 C36 5(8) . 2_566
C42 C36 C41 C36 -175(3) . 2_566
C41 C36 C41 C36 0.000(4) 2_566 2_566
C37 C36 C41 C36 -26(44) 2_566 2_566
C36 C40 C41 C37 -103(59) 2_566 2_566
C39 C40 C41 C37 -110(58) . 2_566
C42 C40 C41 C37 -103(58) 2_566 2_566
C37 C40 C41 C38 0(32) 2_566 2_566
C36 C40 C41 C38 -103(69) 2_566 2_566
C39 C40 C41 C38 -110(68) . 2_566
C42 C40 C41 C38 -103(68) 2_566 2_566
C37 C40 C41 C36 110(61) 2_566 .
C36 C40 C41 C36 6(5) 2_566 .
C39 C40 C41 C36 0(8) . .
C42 C40 C41 C36 6(10) 2_566 .
C37 C40 C41 C36 103(59) 2_566 2_566
C39 C40 C41 C36 -6(4) . 2_566
C42 C40 C41 C36 0(6) 2_566 2_566
C40 C36 C42 C39 -110(40) 2_566 2_566
C38 C36 C42 C39 57(39) 2_566 2_566
C41 C36 C42 C39 63(40) . 2_566
C37 C36 C42 C39 -117(39) . 2_566
C41 C36 C42 C39 -110(39) 2_566 2_566
C37 C36 C42 C39 57(41) 2_566 2_566
C36 C36 C42 C39 -21(87) 2_566 2_566
C39 C36 C42 C40 110(40) 2_566 2_566
C38 C36 C42 C40 167.7(19) 2_566 2_566
C41 C36 C42 C40 174(4) . 2_566
C37 C36 C42 C40 -6(4) . 2_566
C41 C36 C42 C40 0(5) 2_566 2_566
C37 C36 C42 C40 167(4) 2_566 2_566
C36 C36 C42 C40 90(62) 2_566 2_566
C39 C36 C42 C38 -57(39) 2_566 2_566
C40 C36 C42 C38 -167.7(19) 2_566 2_566
C41 C36 C42 C38 6(5) . 2_566
C37 C36 C42 C38 -174(4) . 2_566
C41 C36 C42 C38 -168(5) 2_566 2_566
C37 C36 C42 C38 0(5) 2_566 2_566
C36 C36 C42 C38 -78(62) 2_566 2_566
