# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm13645_0m
_database_code_depnum_ccdc_archive 'CCDC 1014455'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H36 Al N2 O2'
_chemical_formula_weight         555.65

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.105(3)
_cell_length_b                   12.8850(15)
_cell_length_c                   17.816(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.596(2)
_cell_angle_gamma                90
_cell_volume                     6114.8(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    4208
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.42

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_F_000             2360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6927
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29891
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.529
_diffrn_reflns_theta_max         30.537
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9313
_reflns_number_gt                6058
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+1.8142P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9313
_refine_ls_number_parameters     378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1561
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.16047(2) 0.94835(4) 0.40401(3) 0.01933(12) Uani 1 1 d . . . . .
N1 N 0.15300(5) 0.79605(10) 0.44298(8) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.09518(5) 0.98108(10) 0.42333(8) 0.0191(3) Uani 1 1 d . . . . .
O1 O 0.15183(4) 0.89525(9) 0.30874(7) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.16107(4) 1.08127(9) 0.36749(7) 0.0245(3) Uani 1 1 d . . . . .
C1 C 0.22594(6) 0.96431(14) 0.48795(11) 0.0307(4) Uani 1 1 d . . . . .
H1A H 0.2394 0.8957 0.5071 0.046 Uiso 1 1 calc R U . . .
H1B H 0.2215 1.0046 0.5319 0.046 Uiso 1 1 calc R U . . .
H1C H 0.2494 1.0006 0.4664 0.046 Uiso 1 1 calc R U . . .
C2 C 0.15965(6) 0.80204(12) 0.28280(10) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.16282(6) 0.79367(13) 0.20526(10) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.17129(7) 0.69702(14) 0.17838(11) 0.0285(4) Uani 1 1 d . . . . .
H4 H 0.1723 0.6915 0.1258 0.034 Uiso 1 1 calc R U . . .
C5 C 0.17841(8) 0.60676(15) 0.22452(12) 0.0347(4) Uani 1 1 d . . . . .
C6 C 0.17476(7) 0.61626(14) 0.29929(11) 0.0302(4) Uani 1 1 d . . . . .
H6 H 0.1790 0.5563 0.3318 0.036 Uiso 1 1 calc R U . . .
C7 C 0.16491(6) 0.71195(12) 0.32918(10) 0.0216(3) Uani 1 1 d . . . . .
C8 C 0.16102(6) 0.71402(12) 0.40782(10) 0.0216(3) Uani 1 1 d . . . . .
H8 H 0.1647 0.6501 0.4357 0.026 Uiso 1 1 calc R U . . .
C9 C 0.15316(6) 0.78819(12) 0.52336(10) 0.0207(3) Uani 1 1 d . . . . .
C10 C 0.19676(6) 0.76259(14) 0.58366(10) 0.0260(4) Uani 1 1 d . . . . .
H10 H 0.2255 0.7391 0.5716 0.031 Uiso 1 1 calc R U . . .
C11 C 0.19790(7) 0.77166(15) 0.66156(11) 0.0301(4) Uani 1 1 d . . . . .
H11 H 0.2274 0.7537 0.7033 0.036 Uiso 1 1 calc R U . . .
C12 C 0.15583(7) 0.80705(14) 0.67869(11) 0.0300(4) Uani 1 1 d . . . . .
H12 H 0.1575 0.8166 0.7323 0.036 Uiso 1 1 calc R U . . .
C13 C 0.11131(6) 0.82871(13) 0.61857(10) 0.0249(3) Uani 1 1 d . . . . .
C14 C 0.10942(6) 0.81621(12) 0.53974(10) 0.0203(3) Uani 1 1 d . . . . .
C15 C 0.06213(6) 0.82624(12) 0.47179(10) 0.0200(3) Uani 1 1 d . . . . .
C16 C 0.02352(6) 0.75176(13) 0.46001(11) 0.0248(3) Uani 1 1 d . . . . .
C17 C -0.02004(6) 0.76258(14) 0.39548(12) 0.0299(4) Uani 1 1 d . . . . .
H17 H -0.0462 0.7129 0.3877 0.036 Uiso 1 1 calc R U . . .
C18 C -0.02620(6) 0.84373(15) 0.34249(11) 0.0307(4) Uani 1 1 d . . . . .
H18 H -0.0564 0.8501 0.2992 0.037 Uiso 1 1 calc R U . . .
C19 C 0.01209(6) 0.91568(14) 0.35315(10) 0.0262(4) Uani 1 1 d . . . . .
H19 H 0.0083 0.9717 0.3171 0.031 Uiso 1 1 calc R U . . .
C20 C 0.05600(6) 0.90576(12) 0.41652(10) 0.0206(3) Uani 1 1 d . . . . .
C21 C 0.08311(6) 1.07610(12) 0.43558(10) 0.0211(3) Uani 1 1 d . . . . .
H21 H 0.0529 1.0849 0.4480 0.025 Uiso 1 1 calc R U . . .
C22 C 0.11058(6) 1.16759(12) 0.43219(10) 0.0215(3) Uani 1 1 d . . . . .
C23 C 0.15044(6) 1.16577(12) 0.39964(9) 0.0200(3) Uani 1 1 d . . . . .
C24 C 0.17805(6) 1.25892(13) 0.40195(10) 0.0231(3) Uani 1 1 d . . . . .
C25 C 0.16209(7) 1.34824(13) 0.42911(11) 0.0280(4) Uani 1 1 d . . . . .
H25 H 0.1803 1.4104 0.4293 0.034 Uiso 1 1 calc R U . . .
C26 C 0.12038(7) 1.35265(13) 0.45662(12) 0.0302(4) Uani 1 1 d . . . . .
C27 C 0.09570(7) 1.26150(13) 0.45873(11) 0.0277(4) Uani 1 1 d . . . . .
H27 H 0.0680 1.2616 0.4785 0.033 Uiso 1 1 calc R U . . .
C28 C 0.10357(9) 1.45412(15) 0.48146(15) 0.0452(5) Uani 1 1 d . . . . .
H28A H 0.0793 1.4872 0.4356 0.068 Uiso 1 1 calc R U . . .
H28B H 0.1327 1.4998 0.5026 0.068 Uiso 1 1 calc R U . . .
H28C H 0.0878 1.4415 0.5224 0.068 Uiso 1 1 calc R U . . .
C29 C 0.22483(7) 1.25688(15) 0.37914(12) 0.0312(4) Uani 1 1 d . . . . .
H29A H 0.2250 1.3164 0.3450 0.047 Uiso 1 1 calc R U . . .
H29B H 0.2260 1.1924 0.3506 0.047 Uiso 1 1 calc R U . . .
H29C H 0.2542 1.2605 0.4269 0.047 Uiso 1 1 calc R U . . .
C30 C 0.02930(7) 0.65971(14) 0.51417(13) 0.0334(4) Uani 1 1 d . . . . .
H30A H 0.0168 0.6775 0.5580 0.050 Uiso 1 1 calc R U . . .
H30B H 0.0648 0.6406 0.5353 0.050 Uiso 1 1 calc R U . . .
H30C H 0.0100 0.6011 0.4845 0.050 Uiso 1 1 calc R U . . .
C31 C 0.06681(7) 0.86862(16) 0.64001(12) 0.0337(4) Uani 1 1 d . . . . .
H31A H 0.0438 0.8111 0.6391 0.051 Uiso 1 1 calc R U . . .
H31B H 0.0493 0.9216 0.6017 0.051 Uiso 1 1 calc R U . . .
H31C H 0.0784 0.8990 0.6932 0.051 Uiso 1 1 calc R U . . .
C32 C 0.19033(11) 0.50359(18) 0.19370(15) 0.0603(7) Uani 1 1 d . . . . .
H32A H 0.2103 0.5155 0.1583 0.090 Uiso 1 1 calc R U . . .
H32B H 0.1590 0.4683 0.1646 0.090 Uiso 1 1 calc R U . . .
H32C H 0.2094 0.4602 0.2383 0.090 Uiso 1 1 calc R U . . .
C33 C 0.15768(7) 0.89000(15) 0.15551(11) 0.0308(4) Uani 1 1 d . . . . .
H33A H 0.1653 0.8734 0.1069 0.046 Uiso 1 1 calc R U . . .
H33B H 0.1811 0.9430 0.1854 0.046 Uiso 1 1 calc R U . . .
H33C H 0.1233 0.9164 0.1419 0.046 Uiso 1 1 calc R U . . .
C34 C 0.0000 0.5598(5) 0.2500 0.119(2) Uani 1 2 d S T P . .
H34 H 0.0000 0.6336 0.2500 0.143 Uiso 1 2 calc R U P . .
C35 C 0.04128(17) 0.5081(4) 0.2475(3) 0.1169(17) Uani 1 1 d . . . . .
H35 H 0.0700 0.5455 0.2456 0.140 Uiso 1 1 calc R U . . .
C36 C 0.04162(18) 0.4009(5) 0.2476(3) 0.1207(17) Uani 1 1 d . . . . .
H36 H 0.0704 0.3635 0.2461 0.145 Uiso 1 1 calc R U . . .
C37 C 0.0000 0.3504(6) 0.2500 0.118(2) Uani 1 2 d S T P . .
H37 H 0.0000 0.2767 0.2500 0.141 Uiso 1 2 calc R U P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7733(12) . ?
Al1 O2 1.8340(12) . ?
Al1 C1 1.9771(18) . ?
Al1 N2 2.0165(13) . ?
Al1 N1 2.1142(14) . ?
N1 C8 1.285(2) . ?
N1 C9 1.434(2) . ?
N2 C21 1.307(2) . ?
N2 C20 1.444(2) . ?
O1 C2 1.3301(19) . ?
O2 C23 1.3083(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C7 1.405(2) . ?
C2 C3 1.417(2) . ?
C3 C4 1.382(2) . ?
C3 C33 1.505(2) . ?
C4 C5 1.401(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(3) . ?
C5 C32 1.516(3) . ?
C6 C7 1.405(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.440(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(2) . ?
C9 C14 1.399(2) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(2) . ?
C13 C31 1.510(2) . ?
C14 C15 1.491(2) . ?
C15 C20 1.393(2) . ?
C15 C16 1.413(2) . ?
C16 C17 1.394(3) . ?
C16 C30 1.505(2) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.421(2) . ?
C21 H21 0.9500 . ?
C22 C27 1.410(2) . ?
C22 C23 1.417(2) . ?
C23 C24 1.423(2) . ?
C24 C25 1.378(2) . ?
C24 C29 1.495(2) . ?
C25 C26 1.408(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.371(2) . ?
C26 C28 1.504(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.351(6) 2 ?
C34 C35 1.351(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.351(6) . ?
C36 H36 0.9500 . ?
C37 C36 1.351(6) 2 ?
C37 H37 0.9500 . ?

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
_geom_angle_publ_flag
O1 Al1 O2 91.99(6) . . ?
O1 Al1 C1 125.06(7) . . ?
O2 Al1 C1 93.42(7) . . ?
O1 Al1 N2 112.94(6) . . ?
O2 Al1 N2 88.68(5) . . ?
C1 Al1 N2 121.81(7) . . ?
O1 Al1 N1 87.62(6) . . ?
O2 Al1 N1 175.09(6) . . ?
C1 Al1 N1 90.81(7) . . ?
N2 Al1 N1 86.96(5) . . ?
C8 N1 C9 118.92(14) . . ?
C8 N1 Al1 123.53(11) . . ?
C9 N1 Al1 115.11(10) . . ?
C21 N2 C20 114.33(13) . . ?
C21 N2 Al1 121.54(11) . . ?
C20 N2 Al1 123.81(10) . . ?
C2 O1 Al1 133.91(11) . . ?
C23 O2 Al1 126.35(10) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 122.66(14) . . ?
O1 C2 C3 118.45(15) . . ?
C7 C2 C3 118.89(15) . . ?
C4 C3 C2 118.55(16) . . ?
C4 C3 C33 122.27(16) . . ?
C2 C3 C33 119.17(15) . . ?
C3 C4 C5 123.57(17) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C6 C5 C4 117.00(16) . . ?
C6 C5 C32 121.52(19) . . ?
C4 C5 C32 121.48(18) . . ?
C5 C6 C7 122.03(17) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C2 C7 C6 119.90(15) . . ?
C2 C7 C8 122.04(15) . . ?
C6 C7 C8 118.05(15) . . ?
N1 C8 C7 124.70(15) . . ?
N1 C8 H8 117.7 . . ?
C7 C8 H8 117.7 . . ?
C10 C9 C14 121.19(15) . . ?
C10 C9 N1 120.72(14) . . ?
C14 C9 N1 117.84(14) . . ?
C11 C10 C9 119.28(15) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.96(16) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 121.08(16) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 119.15(15) . . ?
C12 C13 C31 119.19(16) . . ?
C14 C13 C31 121.62(16) . . ?
C13 C14 C9 119.02(15) . . ?
C13 C14 C15 122.98(14) . . ?
C9 C14 C15 117.93(14) . . ?
C20 C15 C16 118.58(15) . . ?
C20 C15 C14 121.00(14) . . ?
C16 C15 C14 120.34(14) . . ?
C17 C16 C15 119.04(16) . . ?
C17 C16 C30 119.65(15) . . ?
C15 C16 C30 121.28(16) . . ?
C18 C17 C16 121.66(16) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C17 C18 C19 119.30(16) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 119.99(17) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.35(15) . . ?
C19 C20 N2 117.60(14) . . ?
C15 C20 N2 121.06(14) . . ?
N2 C21 C22 126.62(14) . . ?
N2 C21 H21 116.7 . . ?
C22 C21 H21 116.7 . . ?
C27 C22 C23 120.61(15) . . ?
C27 C22 C21 118.33(14) . . ?
C23 C22 C21 120.99(14) . . ?
O2 C23 C22 120.91(14) . . ?
O2 C23 C24 121.09(14) . . ?
C22 C23 C24 117.99(14) . . ?
C25 C24 C23 118.65(15) . . ?
C25 C24 C29 121.54(15) . . ?
C23 C24 C29 119.73(15) . . ?
C24 C25 C26 123.78(16) . . ?
C24 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 117.37(16) . . ?
C27 C26 C28 121.84(17) . . ?
C25 C26 C28 120.79(17) . . ?
C26 C27 C22 121.28(16) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C30 H30A 109.5 . . ?
C16 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C16 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C31 H31A 109.5 . . ?
C13 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C13 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C5 C32 H32A 109.5 . . ?
C5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 C33 H33A 109.5 . . ?
C3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C35 120.9(6) 2 . ?
C35 C34 H34 119.5 2 . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 119.9(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 118.4(5) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C36 122.4(7) . 2 ?
C36 C37 H37 118.8 . . ?
C36 C37 H37 118.8 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
_geom_torsion_publ_flag
O2 Al1 O1 C2 159.56(14) . . . . ?
C1 Al1 O1 C2 63.98(17) . . . . ?
N2 Al1 O1 C2 -111.03(14) . . . . ?
N1 Al1 O1 C2 -25.34(14) . . . . ?
O1 Al1 O2 C23 156.59(13) . . . . ?
C1 Al1 O2 C23 -78.10(14) . . . . ?
N2 Al1 O2 C23 43.68(13) . . . . ?
Al1 O1 C2 C7 18.5(2) . . . . ?
Al1 O1 C2 C3 -161.41(12) . . . . ?
O1 C2 C3 C4 179.56(14) . . . . ?
C7 C2 C3 C4 -0.4(2) . . . . ?
O1 C2 C3 C33 0.5(2) . . . . ?
C7 C2 C3 C33 -179.46(15) . . . . ?
C2 C3 C4 C5 -1.9(3) . . . . ?
C33 C3 C4 C5 177.12(17) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C3 C4 C5 C32 -176.7(2) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C32 C5 C6 C7 178.5(2) . . . . ?
O1 C2 C7 C6 -177.91(15) . . . . ?
C3 C2 C7 C6 2.0(2) . . . . ?
O1 C2 C7 C8 1.5(2) . . . . ?
C3 C2 C7 C8 -178.60(14) . . . . ?
C5 C6 C7 C2 -1.5(3) . . . . ?
C5 C6 C7 C8 179.11(17) . . . . ?
C9 N1 C8 C7 -176.06(14) . . . . ?
Al1 N1 C8 C7 -14.7(2) . . . . ?
C2 C7 C8 N1 -0.6(2) . . . . ?
C6 C7 C8 N1 178.79(16) . . . . ?
C8 N1 C9 C10 65.3(2) . . . . ?
Al1 N1 C9 C10 -97.57(16) . . . . ?
C8 N1 C9 C14 -120.33(16) . . . . ?
Al1 N1 C9 C14 76.77(16) . . . . ?
C14 C9 C10 C11 -4.4(3) . . . . ?
N1 C9 C10 C11 169.77(16) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C10 C11 C12 C13 3.4(3) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C11 C12 C13 C31 -179.04(17) . . . . ?
C12 C13 C14 C9 -3.8(2) . . . . ?
C31 C13 C14 C9 174.11(16) . . . . ?
C12 C13 C14 C15 173.12(15) . . . . ?
C31 C13 C14 C15 -9.0(2) . . . . ?
C10 C9 C14 C13 6.6(2) . . . . ?
N1 C9 C14 C13 -167.75(14) . . . . ?
C10 C9 C14 C15 -170.47(15) . . . . ?
N1 C9 C14 C15 15.2(2) . . . . ?
C13 C14 C15 C20 114.80(18) . . . . ?
C9 C14 C15 C20 -68.3(2) . . . . ?
C13 C14 C15 C16 -68.4(2) . . . . ?
C9 C14 C15 C16 108.48(17) . . . . ?
C20 C15 C16 C17 -2.5(2) . . . . ?
C14 C15 C16 C17 -179.31(15) . . . . ?
C20 C15 C16 C30 175.58(15) . . . . ?
C14 C15 C16 C30 -1.3(2) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C30 C16 C17 C18 -177.54(17) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C15 -2.0(3) . . . . ?
C18 C19 C20 N2 178.16(15) . . . . ?
C16 C15 C20 C19 3.2(2) . . . . ?
C14 C15 C20 C19 -179.95(15) . . . . ?
C16 C15 C20 N2 -176.93(14) . . . . ?
C14 C15 C20 N2 -0.1(2) . . . . ?
C21 N2 C20 C19 64.15(19) . . . . ?
Al1 N2 C20 C19 -109.37(15) . . . . ?
C21 N2 C20 C15 -115.70(17) . . . . ?
Al1 N2 C20 C15 70.78(18) . . . . ?
C20 N2 C21 C22 -169.30(16) . . . . ?
Al1 N2 C21 C22 4.4(2) . . . . ?
N2 C21 C22 C27 -170.61(16) . . . . ?
N2 C21 C22 C23 12.3(3) . . . . ?
Al1 O2 C23 C22 -39.6(2) . . . . ?
Al1 O2 C23 C24 141.27(13) . . . . ?
C27 C22 C23 O2 -172.90(15) . . . . ?
C21 C22 C23 O2 4.2(2) . . . . ?
C27 C22 C23 C24 6.2(2) . . . . ?
C21 C22 C23 C24 -176.73(15) . . . . ?
O2 C23 C24 C25 173.47(15) . . . . ?
C22 C23 C24 C25 -5.6(2) . . . . ?
O2 C23 C24 C29 -9.7(2) . . . . ?
C22 C23 C24 C29 171.20(16) . . . . ?
C23 C24 C25 C26 1.4(3) . . . . ?
C29 C24 C25 C26 -175.33(18) . . . . ?
C24 C25 C26 C27 2.4(3) . . . . ?
C24 C25 C26 C28 -176.82(19) . . . . ?
C25 C26 C27 C22 -1.8(3) . . . . ?
C28 C26 C27 C22 177.34(19) . . . . ?
C23 C22 C27 C26 -2.5(3) . . . . ?
C21 C22 C27 C26 -179.59(17) . . . . ?
C35 C34 C35 C36 -0.1(3) 2 . . . ?
C34 C35 C36 C37 0.3(6) . . . . ?
C35 C36 C37 C36 -0.1(3) . . . 2 ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm13716_0m
_database_code_depnum_ccdc_archive 'CCDC 1014456'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H45 Al N2 O2'
_chemical_formula_weight         600.75

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.421(5)
_cell_length_b                   11.873(2)
_cell_length_c                   20.751(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.235(3)
_cell_angle_gamma                90.00
_cell_volume                     6844(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    1683
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      20.07

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2576
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9722
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33844
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_av_sigmaI/netI    0.1452
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         30.78
_reflns_number_total             10581
_reflns_number_gt                4880
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10581
_refine_ls_number_parameters     408
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1712
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2116
_refine_ls_wR_factor_gt          0.1589
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.34819(3) 0.83270(7) 0.12881(4) 0.0236(2) Uani 1 1 d . . .
N1 N 0.29264(8) 0.72485(19) 0.12917(11) 0.0244(5) Uani 1 1 d . . .
N2 N 0.35110(8) 0.87311(18) 0.22311(11) 0.0232(5) Uani 1 1 d . . .
O1 O 0.37817(7) 0.71437(15) 0.11062(9) 0.0266(4) Uani 1 1 d . . .
O2 O 0.40338(7) 0.91563(15) 0.14441(9) 0.0255(4) Uani 1 1 d . . .
C1 C 0.36843(10) 0.6075(2) 0.09292(12) 0.0227(6) Uani 1 1 d . . .
C2 C 0.40335(10) 0.5370(2) 0.07980(13) 0.0230(6) Uani 1 1 d . . .
C3 C 0.38984(10) 0.4277(2) 0.05926(13) 0.0263(6) Uani 1 1 d . . .
H3 H 0.4130 0.3809 0.0497 0.032 Uiso 1 1 calc R . .
C4 C 0.34467(10) 0.3807(2) 0.05150(13) 0.0269(6) Uani 1 1 d . . .
C5 C 0.31190(10) 0.4498(2) 0.06504(13) 0.0254(6) Uani 1 1 d . . .
H5 H 0.2807 0.4215 0.0598 0.031 Uiso 1 1 calc R . .
C6 C 0.32294(10) 0.5610(2) 0.08643(13) 0.0236(6) Uani 1 1 d . . .
C7 C 0.28739(10) 0.6238(2) 0.10395(12) 0.0234(6) Uani 1 1 d . . .
H7 H 0.2571 0.5884 0.0965 0.028 Uiso 1 1 calc R . .
C8 C 0.25119(10) 0.7717(2) 0.14139(14) 0.0250(6) Uani 1 1 d . . .
C9 C 0.21037(11) 0.7935(2) 0.08644(14) 0.0313(7) Uani 1 1 d . . .
H9 H 0.2091 0.7732 0.0416 0.038 Uiso 1 1 calc R . .
C10 C 0.17174(11) 0.8447(3) 0.09726(16) 0.0382(7) Uani 1 1 d . . .
H10 H 0.1431 0.8582 0.0601 0.046 Uiso 1 1 calc R . .
C11 C 0.17472(11) 0.8767(3) 0.16269(16) 0.0369(7) Uani 1 1 d . . .
H11 H 0.1484 0.9150 0.1697 0.044 Uiso 1 1 calc R . .
C12 C 0.21521(10) 0.8538(2) 0.21783(14) 0.0286(6) Uani 1 1 d . . .
C13 C 0.25405(10) 0.7968(2) 0.20776(13) 0.0238(6) Uani 1 1 d . . .
C14 C 0.29658(10) 0.7593(2) 0.26547(13) 0.0238(6) Uani 1 1 d . . .
C15 C 0.29128(11) 0.6818(2) 0.31399(14) 0.0288(6) Uani 1 1 d . . .
C16 C 0.33157(12) 0.6512(3) 0.36810(15) 0.0391(8) Uani 1 1 d . . .
H16 H 0.3280 0.6002 0.4014 0.047 Uiso 1 1 calc R . .
C17 C 0.37663(13) 0.6925(3) 0.37491(15) 0.0401(8) Uani 1 1 d . . .
H17 H 0.4035 0.6717 0.4132 0.048 Uiso 1 1 calc R . .
C18 C 0.38264(11) 0.7640(2) 0.32613(14) 0.0328(7) Uani 1 1 d . . .
H18 H 0.4138 0.7901 0.3292 0.039 Uiso 1 1 calc R . .
C19 C 0.34265(11) 0.7976(2) 0.27257(13) 0.0267(6) Uani 1 1 d . . .
C20 C 0.36475(9) 0.9745(2) 0.24605(13) 0.0233(6) Uani 1 1 d . . .
H20 H 0.3596 0.9964 0.2871 0.028 Uiso 1 1 calc R . .
C21 C 0.38665(10) 1.0546(2) 0.21474(13) 0.0231(6) Uani 1 1 d . . .
C22 C 0.39263(10) 1.1661(2) 0.24030(13) 0.0249(6) Uani 1 1 d . . .
H22 H 0.3774 1.1882 0.2722 0.030 Uiso 1 1 calc R . .
C23 C 0.41970(10) 1.2420(2) 0.22011(13) 0.0265(6) Uani 1 1 d . . .
C24 C 0.44333(10) 1.2039(2) 0.17558(14) 0.0274(6) Uani 1 1 d . . .
H24 H 0.4633 1.2560 0.1626 0.033 Uiso 1 1 calc R . .
C25 C 0.43977(10) 1.0961(2) 0.14915(13) 0.0250(6) Uani 1 1 d . . .
C26 C 0.40894(10) 1.0190(2) 0.16771(13) 0.0238(6) Uani 1 1 d . . .
C27 C 0.46715(11) 1.0597(2) 0.10131(15) 0.0295(6) Uani 1 1 d . . .
C28 C 0.50175(11) 0.9639(2) 0.13485(17) 0.0355(7) Uani 1 1 d . . .
H28A H 0.5211 0.9441 0.1060 0.053 Uiso 1 1 calc R . .
H28B H 0.4833 0.8980 0.1402 0.053 Uiso 1 1 calc R . .
H28C H 0.5231 0.9883 0.1798 0.053 Uiso 1 1 calc R . .
C29 C 0.43186(12) 1.0215(3) 0.03266(14) 0.0362(7) Uani 1 1 d . . .
H29A H 0.4498 0.9995 0.0023 0.054 Uiso 1 1 calc R . .
H29B H 0.4099 1.0835 0.0119 0.054 Uiso 1 1 calc R . .
H29C H 0.4132 0.9570 0.0397 0.054 Uiso 1 1 calc R . .
C30 C 0.49741(13) 1.1559(3) 0.08816(18) 0.0418(8) Uani 1 1 d . . .
H30A H 0.5192 1.1842 0.1318 0.063 Uiso 1 1 calc R . .
H30B H 0.4762 1.2168 0.0639 0.063 Uiso 1 1 calc R . .
H30C H 0.5163 1.1283 0.0604 0.063 Uiso 1 1 calc R . .
C31 C 0.42529(12) 1.3616(2) 0.24466(15) 0.0354(7) Uani 1 1 d . . .
H31A H 0.4188 1.3663 0.2879 0.053 Uiso 1 1 calc R . .
H31B H 0.4025 1.4096 0.2106 0.053 Uiso 1 1 calc R . .
H31C H 0.4582 1.3870 0.2515 0.053 Uiso 1 1 calc R . .
C32 C 0.24391(12) 0.6292(3) 0.30860(17) 0.0403(8) Uani 1 1 d . . .
H32A H 0.2493 0.5537 0.3288 0.060 Uiso 1 1 calc R . .
H32B H 0.2240 0.6236 0.2604 0.060 Uiso 1 1 calc R . .
H32C H 0.2274 0.6757 0.3330 0.060 Uiso 1 1 calc R . .
C33 C 0.21724(12) 0.8970(3) 0.28747(16) 0.0395(8) Uani 1 1 d . . .
H33A H 0.2053 0.9746 0.2833 0.059 Uiso 1 1 calc R . .
H33B H 0.2506 0.8949 0.3184 0.059 Uiso 1 1 calc R . .
H33C H 0.1971 0.8493 0.3057 0.059 Uiso 1 1 calc R . .
C34 C 0.33351(12) 0.2599(2) 0.03156(16) 0.0366(7) Uani 1 1 d . . .
H34A H 0.3453 0.2121 0.0722 0.055 Uiso 1 1 calc R . .
H34B H 0.3493 0.2382 -0.0015 0.055 Uiso 1 1 calc R . .
H34C H 0.2986 0.2504 0.0109 0.055 Uiso 1 1 calc R . .
C35 C 0.45415(10) 0.5822(2) 0.08972(13) 0.0265(6) Uani 1 1 d . . .
C36 C 0.47658(11) 0.6277(3) 0.16223(15) 0.0357(7) Uani 1 1 d . . .
H36A H 0.4753 0.5696 0.1951 0.054 Uiso 1 1 calc R . .
H36B H 0.4587 0.6942 0.1682 0.054 Uiso 1 1 calc R . .
H36C H 0.5102 0.6484 0.1699 0.054 Uiso 1 1 calc R . .
C37 C 0.45282(11) 0.6759(3) 0.03785(15) 0.0340(7) Uani 1 1 d . . .
H37A H 0.4848 0.7103 0.0491 0.051 Uiso 1 1 calc R . .
H37B H 0.4294 0.7334 0.0396 0.051 Uiso 1 1 calc R . .
H37C H 0.4435 0.6437 -0.0082 0.051 Uiso 1 1 calc R . .
C38 C 0.48709(11) 0.4890(2) 0.08048(17) 0.0360(7) Uani 1 1 d . . .
H38A H 0.5195 0.5194 0.0888 0.054 Uiso 1 1 calc R . .
H38B H 0.4745 0.4597 0.0338 0.054 Uiso 1 1 calc R . .
H38C H 0.4885 0.4281 0.1129 0.054 Uiso 1 1 calc R . .
C39 C 0.30581(11) 0.9310(2) 0.05757(14) 0.0324(7) Uani 1 1 d . . .
H39A H 0.3202 0.9436 0.0218 0.049 Uiso 1 1 calc R . .
H39B H 0.3018 1.0034 0.0778 0.049 Uiso 1 1 calc R . .
H39C H 0.2743 0.8950 0.0377 0.049 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.765(2) . ?
Al1 O2 1.834(2) . ?
Al1 C39 1.972(3) . ?
Al1 N2 1.989(2) . ?
Al1 N1 2.078(2) . ?
N1 C7 1.298(3) . ?
N1 C8 1.437(3) . ?
N2 C20 1.308(3) . ?
N2 C19 1.445(3) . ?
O1 C1 1.325(3) . ?
O2 C26 1.309(3) . ?
C1 C6 1.412(4) . ?
C1 C2 1.419(4) . ?
C2 C3 1.383(4) . ?
C2 C35 1.537(4) . ?
C3 C4 1.401(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(4) . ?
C4 C34 1.499(4) . ?
C5 C6 1.397(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.425(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(4) . ?
C8 C13 1.384(4) . ?
C9 C10 1.371(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(4) . ?
C12 C33 1.516(4) . ?
C13 C14 1.487(4) . ?
C14 C19 1.391(4) . ?
C14 C15 1.409(4) . ?
C15 C16 1.386(4) . ?
C15 C32 1.498(4) . ?
C16 C17 1.376(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.421(4) . ?
C20 H20 0.9500 . ?
C21 C26 1.408(4) . ?
C21 C22 1.415(4) . ?
C22 C23 1.357(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(4) . ?
C23 C31 1.498(4) . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.428(4) . ?
C25 C27 1.532(4) . ?
C27 C30 1.527(4) . ?
C27 C29 1.529(4) . ?
C27 C28 1.532(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.524(4) . ?
C35 C36 1.529(4) . ?
C35 C37 1.540(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
_geom_angle_publ_flag
O1 Al1 O2 89.38(9) . . ?
O1 Al1 C39 123.24(11) . . ?
O2 Al1 C39 96.82(11) . . ?
O1 Al1 N2 122.69(10) . . ?
O2 Al1 N2 87.03(9) . . ?
C39 Al1 N2 113.98(11) . . ?
O1 Al1 N1 87.67(9) . . ?
O2 Al1 N1 169.00(10) . . ?
C39 Al1 N1 93.66(11) . . ?
N2 Al1 N1 85.65(9) . . ?
C7 N1 C8 115.7(2) . . ?
C7 N1 Al1 123.89(19) . . ?
C8 N1 Al1 118.43(17) . . ?
C20 N2 C19 114.6(2) . . ?
C20 N2 Al1 119.24(18) . . ?
C19 N2 Al1 125.97(17) . . ?
C1 O1 Al1 138.03(18) . . ?
C26 O2 Al1 124.33(17) . . ?
O1 C1 C6 120.8(2) . . ?
O1 C1 C2 120.9(2) . . ?
C6 C1 C2 118.3(2) . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 C35 122.5(2) . . ?
C1 C2 C35 120.1(2) . . ?
C2 C3 C4 125.1(3) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 C34 121.8(3) . . ?
C3 C4 C34 121.7(3) . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 C7 117.5(3) . . ?
C1 C6 C7 121.6(2) . . ?
N1 C7 C6 125.9(3) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
C9 C8 C13 122.2(3) . . ?
C9 C8 N1 119.0(2) . . ?
C13 C8 N1 118.8(2) . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 C33 118.4(3) . . ?
C13 C12 C33 121.8(3) . . ?
C8 C13 C12 117.8(3) . . ?
C8 C13 C14 119.7(2) . . ?
C12 C13 C14 122.4(2) . . ?
C19 C14 C15 118.1(3) . . ?
C19 C14 C13 121.3(2) . . ?
C15 C14 C13 120.6(3) . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 C32 118.5(3) . . ?
C14 C15 C32 122.6(3) . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C14 122.1(3) . . ?
C18 C19 N2 116.7(3) . . ?
C14 C19 N2 121.2(2) . . ?
N2 C20 C21 125.5(2) . . ?
N2 C20 H20 117.2 . . ?
C21 C20 H20 117.2 . . ?
C26 C21 C22 120.8(2) . . ?
C26 C21 C20 120.0(2) . . ?
C22 C21 C20 118.3(2) . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 117.2(2) . . ?
C22 C23 C31 122.3(3) . . ?
C24 C23 C31 120.5(2) . . ?
C25 C24 C23 124.8(3) . . ?
C25 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
C24 C25 C26 117.3(2) . . ?
C24 C25 C27 122.0(2) . . ?
C26 C25 C27 120.7(2) . . ?
O2 C26 C21 120.5(2) . . ?
O2 C26 C25 121.0(2) . . ?
C21 C26 C25 118.5(2) . . ?
C30 C27 C29 108.2(2) . . ?
C30 C27 C25 111.5(2) . . ?
C29 C27 C25 110.3(2) . . ?
C30 C27 C28 107.3(3) . . ?
C29 C27 C28 110.4(2) . . ?
C25 C27 C28 109.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C32 H32A 109.5 . . ?
C15 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C15 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C33 H33A 109.5 . . ?
C12 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C12 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C34 H34A 109.5 . . ?
C4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C35 C36 107.1(2) . . ?
C38 C35 C2 111.1(2) . . ?
C36 C35 C2 109.9(2) . . ?
C38 C35 C37 107.9(2) . . ?
C36 C35 C37 109.7(2) . . ?
C2 C35 C37 111.0(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Al1 C39 H39A 109.5 . . ?
Al1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Al1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
_geom_torsion_publ_flag
O1 Al1 N1 C7 -15.8(2) . . . . ?
O2 Al1 N1 C7 -90.4(5) . . . . ?
C39 Al1 N1 C7 107.4(2) . . . . ?
N2 Al1 N1 C7 -138.8(2) . . . . ?
O1 Al1 N1 C8 -179.14(18) . . . . ?
O2 Al1 N1 C8 106.3(5) . . . . ?
C39 Al1 N1 C8 -56.0(2) . . . . ?
N2 Al1 N1 C8 57.82(19) . . . . ?
O1 Al1 N2 C20 126.0(2) . . . . ?
O2 Al1 N2 C20 38.6(2) . . . . ?
C39 Al1 N2 C20 -57.5(2) . . . . ?
N1 Al1 N2 C20 -149.6(2) . . . . ?
O1 Al1 N2 C19 -49.3(3) . . . . ?
O2 Al1 N2 C19 -136.6(2) . . . . ?
C39 Al1 N2 C19 127.2(2) . . . . ?
N1 Al1 N2 C19 35.1(2) . . . . ?
O2 Al1 O1 C1 179.9(2) . . . . ?
C39 Al1 O1 C1 -82.4(3) . . . . ?
N2 Al1 O1 C1 93.8(3) . . . . ?
N1 Al1 O1 C1 10.5(3) . . . . ?
O1 Al1 O2 C26 -173.7(2) . . . . ?
C39 Al1 O2 C26 62.9(2) . . . . ?
N2 Al1 O2 C26 -50.9(2) . . . . ?
N1 Al1 O2 C26 -99.3(5) . . . . ?
Al1 O1 C1 C6 -2.4(4) . . . . ?
Al1 O1 C1 C2 177.43(19) . . . . ?
O1 C1 C2 C3 -177.8(2) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
O1 C1 C2 C35 3.3(4) . . . . ?
C6 C1 C2 C35 -176.9(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C35 C2 C3 C4 177.8(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C2 C3 C4 C34 -177.6(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C34 C4 C5 C6 177.2(3) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
C4 C5 C6 C7 -175.6(2) . . . . ?
O1 C1 C6 C5 177.3(2) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
O1 C1 C6 C7 -5.2(4) . . . . ?
C2 C1 C6 C7 175.0(2) . . . . ?
C8 N1 C7 C6 178.8(2) . . . . ?
Al1 N1 C7 C6 15.0(4) . . . . ?
C5 C6 C7 N1 174.9(2) . . . . ?
C1 C6 C7 N1 -2.6(4) . . . . ?
C7 N1 C8 C9 -65.6(3) . . . . ?
Al1 N1 C8 C9 99.1(3) . . . . ?
C7 N1 C8 C13 116.4(3) . . . . ?
Al1 N1 C8 C13 -78.9(3) . . . . ?
C13 C8 C9 C10 2.0(4) . . . . ?
N1 C8 C9 C10 -175.9(3) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
C9 C10 C11 C12 -2.7(5) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C33 176.6(3) . . . . ?
C9 C8 C13 C12 -4.9(4) . . . . ?
N1 C8 C13 C12 173.1(2) . . . . ?
C9 C8 C13 C14 172.8(3) . . . . ?
N1 C8 C13 C14 -9.3(4) . . . . ?
C11 C12 C13 C8 3.9(4) . . . . ?
C33 C12 C13 C8 -172.8(3) . . . . ?
C11 C12 C13 C14 -173.6(3) . . . . ?
C33 C12 C13 C14 9.6(4) . . . . ?
C8 C13 C14 C19 62.4(4) . . . . ?
C12 C13 C14 C19 -120.1(3) . . . . ?
C8 C13 C14 C15 -116.5(3) . . . . ?
C12 C13 C14 C15 61.1(4) . . . . ?
C19 C14 C15 C16 2.8(4) . . . . ?
C13 C14 C15 C16 -178.3(3) . . . . ?
C19 C14 C15 C32 -175.7(3) . . . . ?
C13 C14 C15 C32 3.2(4) . . . . ?
C14 C15 C16 C17 -1.3(5) . . . . ?
C32 C15 C16 C17 177.3(3) . . . . ?
C15 C16 C17 C18 -1.8(5) . . . . ?
C16 C17 C18 C19 3.1(5) . . . . ?
C17 C18 C19 C14 -1.5(4) . . . . ?
C17 C18 C19 N2 179.7(3) . . . . ?
C15 C14 C19 C18 -1.5(4) . . . . ?
C13 C14 C19 C18 179.7(3) . . . . ?
C15 C14 C19 N2 177.2(2) . . . . ?
C13 C14 C19 N2 -1.6(4) . . . . ?
C20 N2 C19 C18 -68.9(3) . . . . ?
Al1 N2 C19 C18 106.6(3) . . . . ?
C20 N2 C19 C14 112.3(3) . . . . ?
Al1 N2 C19 C14 -72.2(3) . . . . ?
C19 N2 C20 C21 163.3(3) . . . . ?
Al1 N2 C20 C21 -12.5(4) . . . . ?
N2 C20 C21 C26 -19.9(4) . . . . ?
N2 C20 C21 C22 170.6(3) . . . . ?
C26 C21 C22 C23 0.3(4) . . . . ?
C20 C21 C22 C23 169.7(3) . . . . ?
C21 C22 C23 C24 -3.0(4) . . . . ?
C21 C22 C23 C31 178.0(3) . . . . ?
C22 C23 C24 C25 2.2(4) . . . . ?
C31 C23 C24 C25 -178.8(3) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C23 C24 C25 C27 -179.2(3) . . . . ?
Al1 O2 C26 C21 34.0(3) . . . . ?
Al1 O2 C26 C25 -149.5(2) . . . . ?
C22 C21 C26 O2 179.8(2) . . . . ?
C20 C21 C26 O2 10.6(4) . . . . ?
C22 C21 C26 C25 3.3(4) . . . . ?
C20 C21 C26 C25 -165.9(2) . . . . ?
C24 C25 C26 O2 179.5(2) . . . . ?
C27 C25 C26 O2 0.1(4) . . . . ?
C24 C25 C26 C21 -4.0(4) . . . . ?
C27 C25 C26 C21 176.6(3) . . . . ?
C24 C25 C27 C30 0.1(4) . . . . ?
C26 C25 C27 C30 179.5(3) . . . . ?
C24 C25 C27 C29 -120.2(3) . . . . ?
C26 C25 C27 C29 59.3(3) . . . . ?
C24 C25 C27 C28 118.4(3) . . . . ?
C26 C25 C27 C28 -62.2(3) . . . . ?
C3 C2 C35 C38 -5.2(4) . . . . ?
C1 C2 C35 C38 173.7(2) . . . . ?
C3 C2 C35 C36 -123.6(3) . . . . ?
C1 C2 C35 C36 55.3(3) . . . . ?
C3 C2 C35 C37 114.9(3) . . . . ?
C1 C2 C35 C37 -66.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.78
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_mo_dm13673_0m
_database_code_depnum_ccdc_archive 'CCDC 1014457'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H65 Al N2 O2'
_chemical_formula_weight         933.17

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'
Al Al 0.0645 0.0514 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.337(3)
_cell_length_b                   18.328(3)
_cell_length_c                   22.205(4)
_cell_angle_alpha                112.830(3)
_cell_angle_beta                 90.449(3)
_cell_angle_gamma                110.283(3)
_cell_volume                     5322.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3621
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      22.13

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6071
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43450
_diffrn_reflns_av_unetI/netI     0.1558
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.009
_diffrn_reflns_theta_max         27.661
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             24571
_reflns_number_gt                11556
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1157P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24571
_refine_ls_number_parameters     1283
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1660
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.2407
_refine_ls_wR_factor_gt          0.1760
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.960
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.64855(7) 0.19547(6) 0.03442(5) 0.0196(2) Uani 1 1 d . . . . .
Al2 Al 0.83523(7) 0.79416(6) 0.44934(5) 0.0216(2) Uani 1 1 d . . . . .
N1 N 0.68191(18) 0.26168(17) -0.02065(14) 0.0218(6) Uani 1 1 d . . . . .
N2 N 0.51548(19) 0.12482(17) -0.02710(14) 0.0210(6) Uani 1 1 d . . . . .
N3 N 0.95831(19) 0.85034(17) 0.41377(14) 0.0214(6) Uani 1 1 d . . . . .
N4 N 0.79003(19) 0.70471(17) 0.35729(14) 0.0234(6) Uani 1 1 d . . . . .
O1 O 0.76563(15) 0.26249(14) 0.08722(11) 0.0230(5) Uani 1 1 d . . . . .
O2 O 0.59047(15) 0.24311(14) 0.09783(11) 0.0235(5) Uani 1 1 d . . . . .
O3 O 0.90768(15) 0.76529(15) 0.49116(12) 0.0258(5) Uani 1 1 d . . . . .
O4 O 0.72543(16) 0.73608(16) 0.47235(12) 0.0287(6) Uani 1 1 d . . . . .
C1 C 0.6684(3) 0.0903(2) 0.01383(19) 0.0314(9) Uani 1 1 d . . . . .
H1A H 0.6958 0.0914 0.0543 0.047 Uiso 1 1 calc R U . . .
H1B H 0.7115 0.0846 -0.0185 0.047 Uiso 1 1 calc R U . . .
H1C H 0.6080 0.0416 -0.0048 0.047 Uiso 1 1 calc R U . . .
C2 C 0.8220(3) 0.9038(2) 0.48522(19) 0.0305(8) Uani 1 1 d . . . . .
H2A H 0.8399 0.9303 0.5335 0.046 Uiso 1 1 calc R U . . .
H2B H 0.7563 0.8953 0.4737 0.046 Uiso 1 1 calc R U . . .
H2C H 0.8630 0.9411 0.4666 0.046 Uiso 1 1 calc R U . . .
C3 C 0.8475(2) 0.2967(2) 0.07176(17) 0.0205(7) Uani 1 1 d . . . . .
C4 C 0.9334(2) 0.3162(2) 0.11081(17) 0.0214(7) Uani 1 1 d . . . . .
C5 C 1.0169(2) 0.3573(2) 0.09439(18) 0.0243(8) Uani 1 1 d . . . . .
H5 H 1.0738 0.3713 0.1212 0.029 Uiso 1 1 calc R U . . .
C6 C 1.0234(2) 0.3804(2) 0.04005(18) 0.0238(7) Uani 1 1 d . . . . .
C7 C 0.9411(2) 0.3586(2) 0.00122(17) 0.0241(8) Uani 1 1 d . . . . .
H7 H 0.9433 0.3718 -0.0362 0.029 Uiso 1 1 calc R U . . .
C8 C 0.8520(2) 0.3166(2) 0.01560(17) 0.0214(7) Uani 1 1 d . . . . .
C9 C 0.7699(2) 0.3045(2) -0.02253(17) 0.0210(7) Uani 1 1 d . . . . .
H9 H 0.7793 0.3302 -0.0530 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6115(2) 0.2771(2) -0.05264(17) 0.0230(7) Uani 1 1 d . . . . .
C11 C 0.6113(2) 0.3590(2) -0.02435(19) 0.0290(8) Uani 1 1 d . . . . .
H11 H 0.6569 0.4026 0.0129 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5430(3) 0.3761(2) -0.0515(2) 0.0363(9) Uani 1 1 d . . . . .
H12 H 0.5429 0.4323 -0.0335 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4751(3) 0.3121(3) -0.1045(2) 0.0362(9) Uani 1 1 d . . . . .
H13 H 0.4289 0.3251 -0.1223 0.043 Uiso 1 1 calc R U . . .
C14 C 0.4730(2) 0.2288(2) -0.13236(18) 0.0298(8) Uani 1 1 d . . . . .
C15 C 0.5454(2) 0.2119(2) -0.10663(17) 0.0239(7) Uani 1 1 d . . . . .
C16 C 0.5431(2) 0.1229(2) -0.13463(17) 0.0232(7) Uani 1 1 d . . . . .
C17 C 0.5601(2) 0.0812(2) -0.19902(18) 0.0295(8) Uani 1 1 d . . . . .
C18 C 0.5463(3) -0.0039(2) -0.22243(19) 0.0328(9) Uani 1 1 d . . . . .
H18 H 0.5593 -0.0315 -0.2653 0.039 Uiso 1 1 calc R U . . .
C19 C 0.5138(3) -0.0507(2) -0.18494(19) 0.0333(9) Uani 1 1 d . . . . .
H19 H 0.5015 -0.1102 -0.2030 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4995(2) -0.0096(2) -0.12121(18) 0.0292(8) Uani 1 1 d . . . . .
H20 H 0.4775 -0.0407 -0.0951 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5172(2) 0.0766(2) -0.09568(17) 0.0216(7) Uani 1 1 d . . . . .
C22 C 0.4368(2) 0.1104(2) -0.00543(17) 0.0221(7) Uani 1 1 d . . . . .
H22 H 0.3819 0.0675 -0.0358 0.027 Uiso 1 1 calc R U . . .
C23 C 0.4258(2) 0.1552(2) 0.06216(16) 0.0195(7) Uani 1 1 d . . . . .
C24 C 0.3349(2) 0.1330(2) 0.07839(17) 0.0223(7) Uani 1 1 d . . . . .
H24 H 0.2842 0.0870 0.0458 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3172(2) 0.1757(2) 0.14006(17) 0.0237(7) Uani 1 1 d . . . . .
C26 C 0.3925(2) 0.2448(2) 0.18612(18) 0.0238(7) Uani 1 1 d . . . . .
H26 H 0.3807 0.2761 0.2285 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4844(2) 0.2701(2) 0.17276(16) 0.0207(7) Uani 1 1 d . . . . .
C28 C 0.5032(2) 0.2226(2) 0.10993(17) 0.0189(7) Uani 1 1 d . . . . .
C29 C 0.5671(2) 0.3485(2) 0.22348(17) 0.0235(7) Uani 1 1 d . . . . .
C30 C 0.6393(2) 0.3187(2) 0.24433(18) 0.0311(8) Uani 1 1 d . . . . .
H30A H 0.6615 0.2873 0.2051 0.047 Uiso 1 1 calc R U . . .
H30B H 0.6098 0.2813 0.2663 0.047 Uiso 1 1 calc R U . . .
H30C H 0.6927 0.3686 0.2750 0.047 Uiso 1 1 calc R U . . .
C31 C 0.5342(2) 0.3959(2) 0.28752(18) 0.0292(8) Uani 1 1 d . . . . .
H31A H 0.5887 0.4441 0.3186 0.044 Uiso 1 1 calc R U . . .
H31B H 0.5046 0.3564 0.3078 0.044 Uiso 1 1 calc R U . . .
H31C H 0.4886 0.4172 0.2768 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6071(2) 0.4118(2) 0.19180(17) 0.0247(8) Uani 1 1 d . . . . .
C33 C 0.7012(3) 0.4436(2) 0.18582(18) 0.0318(9) Uani 1 1 d . . . . .
H33 H 0.7430 0.4232 0.1998 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7369(3) 0.5042(3) 0.1602(2) 0.0412(10) Uani 1 1 d . . . . .
H34 H 0.8020 0.5257 0.1575 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6747(3) 0.5328(2) 0.1387(2) 0.0434(11) Uani 1 1 d . . . . .
H35 H 0.6975 0.5738 0.1206 0.052 Uiso 1 1 calc R U . . .
C36 C 0.5814(3) 0.5025(2) 0.1433(2) 0.0418(10) Uani 1 1 d . . . . .
H36 H 0.5395 0.5226 0.1290 0.050 Uiso 1 1 calc R U . . .
C37 C 0.5481(3) 0.4413(2) 0.1693(2) 0.0350(9) Uani 1 1 d . . . . .
H37 H 0.4828 0.4194 0.1714 0.042 Uiso 1 1 calc R U . . .
C38 C 0.2165(2) 0.1486(2) 0.15502(18) 0.0266(8) Uani 1 1 d . . . . .
C39 C 0.1554(3) 0.1662(3) 0.1100(2) 0.0383(10) Uani 1 1 d . . . . .
H39A H 0.1508 0.1285 0.0635 0.057 Uiso 1 1 calc R U . . .
H39B H 0.1847 0.2260 0.1163 0.057 Uiso 1 1 calc R U . . .
H39C H 0.0921 0.1553 0.1219 0.057 Uiso 1 1 calc R U . . .
C40 C 0.2093(3) 0.1999(3) 0.2270(2) 0.0453(11) Uani 1 1 d . . . . .
H40A H 0.1442 0.1777 0.2342 0.068 Uiso 1 1 calc R U . . .
H40B H 0.2279 0.2603 0.2355 0.068 Uiso 1 1 calc R U . . .
H40C H 0.2511 0.1944 0.2571 0.068 Uiso 1 1 calc R U . . .
C41 C 0.1760(2) 0.0535(2) 0.14142(18) 0.0285(8) Uani 1 1 d . . . . .
C42 C 0.0826(3) 0.0061(3) 0.1233(3) 0.0773(16) Uani 1 1 d . U . . .
H42 H 0.0411 0.0320 0.1175 0.093 Uiso 1 1 calc R U . . .
C43 C 0.0450(4) -0.0806(4) 0.1128(4) 0.0905(17) Uani 1 1 d . U . . .
H43 H -0.0212 -0.1119 0.1015 0.109 Uiso 1 1 calc R U . . .
C44 C 0.1045(4) -0.1192(3) 0.1190(3) 0.0651(15) Uani 1 1 d . . . . .
H44 H 0.0803 -0.1784 0.1094 0.078 Uiso 1 1 calc R U . . .
C45 C 0.1973(3) -0.0728(3) 0.1385(3) 0.0534(13) Uani 1 1 d . . . . .
H45 H 0.2386 -0.0987 0.1447 0.064 Uiso 1 1 calc R U . . .
C46 C 0.2333(3) 0.0134(3) 0.1499(2) 0.0466(11) Uani 1 1 d . . . . .
H46 H 0.2991 0.0454 0.1639 0.056 Uiso 1 1 calc R U . . .
C47 C 0.5938(3) 0.1297(3) -0.2415(2) 0.0460(11) Uani 1 1 d . . . . .
H47A H 0.6397 0.1104 -0.2668 0.069 Uiso 1 1 calc R U . . .
H47B H 0.6234 0.1911 -0.2132 0.069 Uiso 1 1 calc R U . . .
H47C H 0.5399 0.1191 -0.2723 0.069 Uiso 1 1 calc R U . . .
C48 C 0.3936(3) 0.1588(3) -0.1862(2) 0.0495(12) Uani 1 1 d . . . . .
H48A H 0.3508 0.1829 -0.1969 0.074 Uiso 1 1 calc R U . . .
H48B H 0.3590 0.1150 -0.1710 0.074 Uiso 1 1 calc R U . . .
H48C H 0.4192 0.1331 -0.2258 0.074 Uiso 1 1 calc R U . . .
C49 C 1.1217(2) 0.4295(2) 0.03023(18) 0.0260(8) Uani 1 1 d . . . . .
C50 C 1.1611(3) 0.5177(2) 0.0905(2) 0.0396(10) Uani 1 1 d . . . . .
H50A H 1.1758 0.5101 0.1301 0.059 Uiso 1 1 calc R U . . .
H50B H 1.1139 0.5438 0.0972 0.059 Uiso 1 1 calc R U . . .
H50C H 1.2185 0.5550 0.0821 0.059 Uiso 1 1 calc R U . . .
C51 C 1.1185(3) 0.4445(2) -0.03292(19) 0.0322(9) Uani 1 1 d . . . . .
H51A H 1.1826 0.4761 -0.0373 0.048 Uiso 1 1 calc R U . . .
H51B H 1.0794 0.4777 -0.0303 0.048 Uiso 1 1 calc R U . . .
H51C H 1.0916 0.3893 -0.0715 0.048 Uiso 1 1 calc R U . . .
C52 C 1.1857(3) 0.3795(3) 0.0248(2) 0.0320(9) Uani 1 1 d . . . . .
C53 C 1.2811(3) 0.4192(4) 0.0475(3) 0.0653(15) Uani 1 1 d . . . . .
H53 H 1.3089 0.4799 0.0696 0.078 Uiso 1 1 calc R U . . .
C54 C 1.3373(4) 0.3719(5) 0.0384(4) 0.087(2) Uani 1 1 d . . . . .
H54 H 1.4030 0.4010 0.0547 0.104 Uiso 1 1 calc R U . . .
C55 C 1.3014(4) 0.2859(4) 0.0073(3) 0.0640(16) Uani 1 1 d . . . . .
H55 H 1.3411 0.2546 0.0013 0.077 Uiso 1 1 calc R U . . .
C56 C 1.2067(3) 0.2448(3) -0.0153(2) 0.0518(12) Uani 1 1 d . . . . .
H56 H 1.1802 0.1841 -0.0373 0.062 Uiso 1 1 calc R U . . .
C57 C 1.1487(3) 0.2905(3) -0.0067(2) 0.0405(10) Uani 1 1 d . . . . .
H57 H 1.0830 0.2607 -0.0225 0.049 Uiso 1 1 calc R U . . .
C58 C 0.9332(2) 0.2909(2) 0.16933(17) 0.0222(7) Uani 1 1 d . . . . .
C59 C 1.0332(2) 0.3178(2) 0.20356(18) 0.0298(8) Uani 1 1 d . . . . .
H59A H 1.0689 0.2919 0.1712 0.045 Uiso 1 1 calc R U . . .
H59B H 1.0304 0.2985 0.2392 0.045 Uiso 1 1 calc R U . . .
H59C H 1.0645 0.3803 0.2222 0.045 Uiso 1 1 calc R U . . .
C60 C 0.8836(3) 0.3374(2) 0.22145(18) 0.0303(8) Uani 1 1 d . . . . .
H60A H 0.9092 0.3984 0.2308 0.045 Uiso 1 1 calc R U . . .
H60B H 0.8939 0.3305 0.2622 0.045 Uiso 1 1 calc R U . . .
H60C H 0.8158 0.3131 0.2047 0.045 Uiso 1 1 calc R U . . .
C61 C 0.8870(2) 0.1935(2) 0.14423(18) 0.0269(8) Uani 1 1 d . . . . .
C62 C 0.8294(3) 0.1537(3) 0.1796(2) 0.0525(13) Uani 1 1 d . . . . .
H62 H 0.8130 0.1877 0.2189 0.063 Uiso 1 1 calc R U . . .
C63 C 0.7956(4) 0.0664(3) 0.1591(3) 0.0709(17) Uani 1 1 d . . . . .
H63 H 0.7556 0.0407 0.1838 0.085 Uiso 1 1 calc R U . . .
C64 C 0.8200(4) 0.0160(3) 0.1025(3) 0.0710(18) Uani 1 1 d . . . . .
H64 H 0.7977 -0.0442 0.0885 0.085 Uiso 1 1 calc R U . . .
C65 C 0.8765(3) 0.0538(3) 0.0669(3) 0.0587(15) Uani 1 1 d . . . . .
H65 H 0.8933 0.0194 0.0280 0.070 Uiso 1 1 calc R U . . .
C66 C 0.9094(3) 0.1413(2) 0.0870(2) 0.0359(9) Uani 1 1 d . . . . .
H66 H 0.9479 0.1663 0.0613 0.043 Uiso 1 1 calc R U . . .
C67 C 0.9982(2) 0.7958(2) 0.51444(16) 0.0208(7) Uani 1 1 d . . . . .
C68 C 1.0288(2) 0.7715(2) 0.56196(17) 0.0220(7) Uani 1 1 d . . . . .
C69 C 1.1236(3) 0.8077(2) 0.58768(18) 0.0288(8) Uani 1 1 d . . . . .
H69 H 1.1439 0.7910 0.6190 0.035 Uiso 1 1 calc R U . . .
C70 C 1.1917(3) 0.8671(2) 0.5711(2) 0.0312(9) Uani 1 1 d . . . . .
C71 C 1.1617(2) 0.8857(2) 0.52208(19) 0.0281(8) Uani 1 1 d . . . . .
H71 H 1.2070 0.9223 0.5069 0.034 Uiso 1 1 calc R U . . .
C72 C 1.0675(2) 0.8526(2) 0.49429(17) 0.0220(7) Uani 1 1 d . . . . .
C73 C 1.0427(2) 0.8754(2) 0.44266(17) 0.0218(7) Uani 1 1 d . . . . .
H73 H 1.0922 0.9112 0.4294 0.026 Uiso 1 1 calc R U . . .
C74 C 0.9442(2) 0.8766(2) 0.36249(17) 0.0243(8) Uani 1 1 d . . . . .
C75 C 0.9598(3) 0.9608(2) 0.37643(19) 0.0302(8) Uani 1 1 d . . . . .
H75 H 0.9860 1.0042 0.4199 0.036 Uiso 1 1 calc R U . . .
C76 C 0.9368(3) 0.9813(2) 0.3259(2) 0.0363(9) Uani 1 1 d . . . . .
H76 H 0.9483 1.0391 0.3345 0.044 Uiso 1 1 calc R U . . .
C77 C 0.8973(3) 0.9178(3) 0.2634(2) 0.0394(10) Uani 1 1 d . . . . .
H77 H 0.8788 0.9321 0.2299 0.047 Uiso 1 1 calc R U . . .
C78 C 0.8834(3) 0.8316(2) 0.24791(19) 0.0344(9) Uani 1 1 d . . . . .
C79 C 0.9102(3) 0.8121(2) 0.29837(18) 0.0265(8) Uani 1 1 d . . . . .
C80 C 0.9131(2) 0.7269(2) 0.28728(18) 0.0273(8) Uani 1 1 d . . . . .
C81 C 0.9828(3) 0.7013(2) 0.25412(19) 0.0342(9) Uani 1 1 d . . . . .
C82 C 0.9937(3) 0.6291(3) 0.2532(2) 0.0410(10) Uani 1 1 d . . . . .
H82 H 1.0394 0.6109 0.2301 0.049 Uiso 1 1 calc R U . . .
C83 C 0.9390(3) 0.5828(3) 0.2855(2) 0.0413(10) Uani 1 1 d . . . . .
H83 H 0.9484 0.5341 0.2851 0.050 Uiso 1 1 calc R U . . .
C84 C 0.8710(3) 0.6074(2) 0.31809(19) 0.0319(9) Uani 1 1 d . . . . .
H84 H 0.8335 0.5757 0.3402 0.038 Uiso 1 1 calc R U . . .
C85 C 0.8579(2) 0.6779(2) 0.31849(18) 0.0265(8) Uani 1 1 d . . . . .
C86 C 0.7013(3) 0.6564(2) 0.33307(18) 0.0279(8) Uani 1 1 d . . . . .
H86 H 0.6869 0.6165 0.2880 0.033 Uiso 1 1 calc R U . . .
C87 C 0.6240(2) 0.6583(2) 0.36838(19) 0.0292(8) Uani 1 1 d . . . . .
C88 C 0.5319(3) 0.6121(2) 0.3321(2) 0.0339(9) Uani 1 1 d . . . . .
H88 H 0.5233 0.5849 0.2851 0.041 Uiso 1 1 calc R U . . .
C89 C 0.4539(2) 0.6056(2) 0.3636(2) 0.0365(10) Uani 1 1 d . . . . .
C90 C 0.4720(3) 0.6462(2) 0.4333(2) 0.0378(10) Uani 1 1 d . . . . .
H90 H 0.4190 0.6437 0.4555 0.045 Uiso 1 1 calc R U . . .
C91 C 0.5598(2) 0.6891(2) 0.4719(2) 0.0317(9) Uani 1 1 d . . . . .
C92 C 0.6399(2) 0.6971(2) 0.43851(19) 0.0273(8) Uani 1 1 d . . . . .
C93 C 0.5743(3) 0.7257(3) 0.5479(2) 0.0378(10) Uani 1 1 d . . . . .
C94 C 0.6206(3) 0.6747(3) 0.5693(2) 0.0495(12) Uani 1 1 d . . . . .
H94A H 0.5822 0.6134 0.5465 0.074 Uiso 1 1 calc R U . . .
H94B H 0.6249 0.6926 0.6172 0.074 Uiso 1 1 calc R U . . .
H94C H 0.6839 0.6858 0.5575 0.074 Uiso 1 1 calc R U . . .
C95 C 0.4796(3) 0.7137(3) 0.5747(2) 0.0494(12) Uani 1 1 d . . . . .
H95A H 0.4424 0.7353 0.5551 0.074 Uiso 1 1 calc R U . . .
H95B H 0.4922 0.7455 0.6230 0.074 Uiso 1 1 calc R U . . .
H95C H 0.4445 0.6528 0.5631 0.074 Uiso 1 1 calc R U . . .
C96 C 0.6327(3) 0.8223(3) 0.5791(2) 0.0374(10) Uani 1 1 d . . . . .
C97 C 0.7087(3) 0.8618(4) 0.6312(2) 0.0559(13) Uani 1 1 d . . . . .
H97 H 0.7286 0.8277 0.6468 0.067 Uiso 1 1 calc R U . . .
C98 C 0.7555(4) 0.9502(4) 0.6604(2) 0.0636(15) Uani 1 1 d . . . . .
H98 H 0.8075 0.9759 0.6952 0.076 Uiso 1 1 calc R U . . .
C99 C 0.7270(3) 0.9998(3) 0.6395(3) 0.0615(15) Uani 1 1 d . . . . .
H99 H 0.7582 1.0603 0.6603 0.074 Uiso 1 1 calc R U . . .
C100 C 0.6539(3) 0.9634(3) 0.5886(2) 0.0521(12) Uani 1 1 d . . . . .
H100 H 0.6351 0.9985 0.5736 0.062 Uiso 1 1 calc R U . . .
C101 C 0.6064(3) 0.8748(3) 0.5586(2) 0.0420(10) Uani 1 1 d . . . . .
H101 H 0.5551 0.8502 0.5234 0.050 Uiso 1 1 calc R U . . .
C102 C 0.3505(3) 0.5546(3) 0.3275(2) 0.0449(11) Uani 1 1 d . . . . .
C103 C 0.3422(3) 0.5125(3) 0.2524(2) 0.0629(15) Uani 1 1 d . . . . .
H10A H 0.2757 0.4868 0.2321 0.094 Uiso 1 1 calc R U . . .
H10B H 0.3684 0.4679 0.2402 0.094 Uiso 1 1 calc R U . . .
H10C H 0.3772 0.5556 0.2366 0.094 Uiso 1 1 calc R U . . .
C104 C 0.3068(4) 0.4812(3) 0.3506(3) 0.0744(17) Uani 1 1 d . . . . .
H10D H 0.3102 0.5058 0.3988 0.112 Uiso 1 1 calc R U . . .
H10E H 0.3420 0.4434 0.3382 0.112 Uiso 1 1 calc R U . . .
H10F H 0.2408 0.4482 0.3293 0.112 Uiso 1 1 calc R U . . .
C105 C 0.2970(3) 0.6145(3) 0.3441(2) 0.0381(10) Uani 1 1 d . . . . .
C106 C 0.2202(3) 0.6053(4) 0.3767(3) 0.0639(14) Uani 1 1 d . . . . .
H106 H 0.1984 0.5600 0.3905 0.077 Uiso 1 1 calc R U . . .
C107 C 0.1748(4) 0.6629(4) 0.3893(3) 0.0718(17) Uani 1 1 d . . . . .
H107 H 0.1229 0.6565 0.4126 0.086 Uiso 1 1 calc R U . . .
C108 C 0.2029(4) 0.7280(4) 0.3692(3) 0.0632(14) Uani 1 1 d . . . . .
H108 H 0.1707 0.7660 0.3778 0.076 Uiso 1 1 calc R U . . .
C109 C 0.2783(3) 0.7371(3) 0.3365(2) 0.0534(12) Uani 1 1 d . . . . .
H109 H 0.2984 0.7815 0.3216 0.064 Uiso 1 1 calc R U . . .
C110 C 0.3251(3) 0.6828(3) 0.3249(2) 0.0483(11) Uani 1 1 d . . . . .
H110 H 0.3784 0.6915 0.3032 0.058 Uiso 1 1 calc R U . . .
C111 C 0.8418(4) 0.7647(3) 0.1791(2) 0.0522(12) Uani 1 1 d . . . . .
H11A H 0.8905 0.7672 0.1508 0.078 Uiso 1 1 calc R U . . .
H11B H 0.7905 0.7751 0.1616 0.078 Uiso 1 1 calc R U . . .
H11C H 0.8170 0.7081 0.1797 0.078 Uiso 1 1 calc R U . . .
C112 C 1.0493(3) 0.7540(3) 0.2236(2) 0.0454(11) Uani 1 1 d . . . . .
H11D H 1.1088 0.7452 0.2234 0.068 Uiso 1 1 calc R U . . .
H11E H 1.0614 0.8147 0.2494 0.068 Uiso 1 1 calc R U . . .
H11F H 1.0210 0.7364 0.1780 0.068 Uiso 1 1 calc R U . . .
C113 C 1.2964(3) 0.9021(3) 0.6011(3) 0.0557(13) Uani 1 1 d . U . . .
C114 C 1.3474(3) 0.9926(2) 0.6052(2) 0.0329(9) Uani 1 1 d . . . . .
C115 C 1.4304(3) 1.0176(3) 0.5814(2) 0.0413(10) Uani 1 1 d . . . . .
H115 H 1.4573 0.9766 0.5599 0.050 Uiso 1 1 calc R U . . .
C116 C 1.4755(3) 1.1004(3) 0.5878(2) 0.0497(12) Uani 1 1 d . . . . .
H116 H 1.5322 1.1157 0.5705 0.060 Uiso 1 1 calc R U . . .
C117 C 1.4379(3) 1.1610(3) 0.6194(2) 0.0528(13) Uani 1 1 d . . . . .
H117 H 1.4687 1.2182 0.6243 0.063 Uiso 1 1 calc R U . . .
C118 C 1.3551(3) 1.1378(3) 0.6438(2) 0.0452(11) Uani 1 1 d . . . . .
H118 H 1.3282 1.1788 0.6652 0.054 Uiso 1 1 calc R U . . .
C119 C 1.3116(3) 1.0549(3) 0.6372(2) 0.0370(9) Uani 1 1 d . . . . .
H119 H 1.2554 1.0400 0.6550 0.044 Uiso 1 1 calc R U . . .
C120 C 1.3400(3) 0.8390(3) 0.5570(4) 0.096(2) Uani 1 1 d . U . . .
H12A H 1.3346 0.8358 0.5119 0.143 Uiso 1 1 calc R U . . .
H12B H 1.3063 0.7822 0.5559 0.143 Uiso 1 1 calc R U . . .
H12C H 1.4066 0.8594 0.5753 0.143 Uiso 1 1 calc R U . . .
C121 C 1.3087(4) 0.9075(4) 0.6715(3) 0.095(2) Uani 1 1 d . U . . .
H12D H 1.3756 0.9373 0.6912 0.143 Uiso 1 1 calc R U . . .
H12E H 1.2860 0.8496 0.6698 0.143 Uiso 1 1 calc R U . . .
H12F H 1.2725 0.9391 0.6985 0.143 Uiso 1 1 calc R U . . .
C122 C 0.9554(2) 0.7059(2) 0.58121(18) 0.0253(8) Uani 1 1 d . . . . .
C123 C 0.8852(3) 0.7428(3) 0.6156(2) 0.0366(9) Uani 1 1 d . . . . .
H12G H 0.9192 0.7980 0.6530 0.055 Uiso 1 1 calc R U . . .
H12H H 0.8427 0.7032 0.6319 0.055 Uiso 1 1 calc R U . . .
H12I H 0.8485 0.7509 0.5841 0.055 Uiso 1 1 calc R U . . .
C124 C 1.0032(3) 0.6845(2) 0.63012(19) 0.0359(9) Uani 1 1 d . . . . .
H12J H 1.0492 0.6608 0.6094 0.054 Uiso 1 1 calc R U . . .
H12K H 0.9553 0.6424 0.6415 0.054 Uiso 1 1 calc R U . . .
H12L H 1.0353 0.7367 0.6704 0.054 Uiso 1 1 calc R U . . .
C125 C 0.9106(3) 0.6221(2) 0.51910(19) 0.0286(8) Uani 1 1 d . . . . .
C126 C 0.8127(3) 0.5764(3) 0.5006(2) 0.0432(10) Uani 1 1 d . . . . .
H126 H 0.7710 0.5993 0.5255 0.052 Uiso 1 1 calc R U . . .
C127 C 0.7764(3) 0.4968(3) 0.4452(3) 0.0589(14) Uani 1 1 d . . . . .
H127 H 0.7102 0.4660 0.4334 0.071 Uiso 1 1 calc R U . . .
C128 C 0.8358(4) 0.4633(3) 0.4081(2) 0.0507(12) Uani 1 1 d . . . . .
H128 H 0.8108 0.4098 0.3706 0.061 Uiso 1 1 calc R U . . .
C129 C 0.9310(3) 0.5078(3) 0.4255(2) 0.0435(11) Uani 1 1 d . . . . .
H129 H 0.9723 0.4847 0.4001 0.052 Uiso 1 1 calc R U . . .
C130 C 0.9679(3) 0.5861(2) 0.48001(19) 0.0342(9) Uani 1 1 d . . . . .
H130 H 1.0343 0.6161 0.4909 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.773(2) . ?
Al1 O1 1.852(2) . ?
Al1 C1 1.935(4) . ?
Al1 N1 1.990(3) . ?
Al1 N2 2.112(3) . ?
Al2 O3 1.775(2) . ?
Al2 O4 1.850(2) . ?
Al2 C2 1.938(4) . ?
Al2 N4 1.984(3) . ?
Al2 N3 2.134(3) . ?
N1 C9 1.315(4) . ?
N1 C10 1.451(4) . ?
N2 C22 1.283(4) . ?
N2 C21 1.440(4) . ?
N3 C73 1.282(4) . ?
N3 C74 1.439(4) . ?
N4 C86 1.307(4) . ?
N4 C85 1.452(4) . ?
O1 C3 1.310(4) . ?
O2 C28 1.320(4) . ?
O3 C67 1.317(4) . ?
O4 C92 1.309(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.424(5) . ?
C3 C4 1.426(5) . ?
C4 C5 1.375(4) . ?
C4 C58 1.539(5) . ?
C5 C6 1.419(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.365(5) . ?
C6 C49 1.531(4) . ?
C7 C8 1.426(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.413(5) . ?
C9 H9 0.9500 . ?
C10 C15 1.386(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.386(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.422(5) . ?
C14 C48 1.504(5) . ?
C15 C16 1.491(5) . ?
C16 C21 1.403(5) . ?
C16 C17 1.411(5) . ?
C17 C18 1.373(5) . ?
C17 C47 1.513(5) . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9500 . ?
C22 C23 1.448(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(4) . ?
C23 C28 1.416(5) . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(5) . ?
C25 C38 1.533(5) . ?
C26 C27 1.396(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.423(5) . ?
C27 C29 1.549(5) . ?
C29 C30 1.531(5) . ?
C29 C32 1.538(5) . ?
C29 C31 1.545(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.380(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.388(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.400(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C41 1.534(5) . ?
C38 C40 1.535(5) . ?
C38 C39 1.558(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.351(6) . ?
C41 C46 1.378(5) . ?
C42 C43 1.409(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.342(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(6) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.534(5) . ?
C49 C52 1.534(5) . ?
C49 C50 1.549(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.375(6) . ?
C52 C57 1.393(6) . ?
C53 C54 1.385(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.346(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.366(7) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C59 1.529(5) . ?
C58 C61 1.531(5) . ?
C58 C60 1.532(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.392(5) . ?
C61 C66 1.393(5) . ?
C62 C63 1.376(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.386(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.369(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.381(6) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.420(5) . ?
C67 C68 1.427(4) . ?
C68 C69 1.379(5) . ?
C68 C122 1.537(5) . ?
C69 C70 1.393(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.378(5) . ?
C70 C113 1.540(5) . ?
C71 C72 1.388(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.452(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.380(5) . ?
C74 C79 1.398(5) . ?
C75 C76 1.393(5) . ?
C75 H75 0.9500 . ?
C76 C77 1.375(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.415(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.399(5) . ?
C78 C111 1.495(6) . ?
C79 C80 1.499(5) . ?
C80 C85 1.403(5) . ?
C80 C81 1.413(5) . ?
C81 C82 1.383(5) . ?
C81 C112 1.507(5) . ?
C82 C83 1.387(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.378(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.371(5) . ?
C84 H84 0.9500 . ?
C86 C87 1.429(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.408(5) . ?
C87 C92 1.416(5) . ?
C88 C89 1.384(5) . ?
C88 H88 0.9500 . ?
C89 C90 1.408(6) . ?
C89 C102 1.550(5) . ?
C90 C91 1.376(5) . ?
C90 H90 0.9500 . ?
C91 C92 1.432(5) . ?
C91 C93 1.537(6) . ?
C93 C96 1.534(6) . ?
C93 C94 1.549(5) . ?
C93 C95 1.551(5) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C101 1.380(6) . ?
C96 C97 1.403(6) . ?
C97 C98 1.389(7) . ?
C97 H97 0.9500 . ?
C98 C99 1.355(7) . ?
C98 H98 0.9500 . ?
C99 C100 1.362(7) . ?
C99 H99 0.9500 . ?
C100 C101 1.394(6) . ?
C100 H100 0.9500 . ?
C101 H101 0.9500 . ?
C102 C103 1.524(7) . ?
C102 C105 1.528(6) . ?
C102 C104 1.561(6) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C105 C106 1.381(6) . ?
C105 C110 1.405(6) . ?
C106 C107 1.400(7) . ?
C106 H106 0.9500 . ?
C107 C108 1.367(7) . ?
C107 H107 0.9500 . ?
C108 C109 1.367(7) . ?
C108 H108 0.9500 . ?
C109 C110 1.368(6) . ?
C109 H109 0.9500 . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 C121 1.534(7) . ?
C113 C114 1.535(5) . ?
C113 C120 1.553(7) . ?
C114 C115 1.379(6) . ?
C114 C119 1.386(5) . ?
C115 C116 1.380(6) . ?
C115 H115 0.9500 . ?
C116 C117 1.379(7) . ?
C116 H116 0.9500 . ?
C117 C118 1.380(7) . ?
C117 H117 0.9500 . ?
C118 C119 1.376(6) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.522(5) . ?
C122 C125 1.531(5) . ?
C122 C124 1.545(5) . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C125 C130 1.389(5) . ?
C125 C126 1.405(5) . ?
C126 C127 1.409(6) . ?
C126 H126 0.9500 . ?
C127 C128 1.376(7) . ?
C127 H127 0.9500 . ?
C128 C129 1.366(6) . ?
C128 H128 0.9500 . ?
C129 C130 1.387(6) . ?
C129 H129 0.9500 . ?
C130 H130 0.9500 . ?

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
_geom_angle_publ_flag
O2 Al1 O1 92.10(11) . . ?
O2 Al1 C1 127.42(15) . . ?
O1 Al1 C1 93.01(14) . . ?
O2 Al1 N1 109.22(12) . . ?
O1 Al1 N1 89.29(11) . . ?
C1 Al1 N1 123.14(15) . . ?
O2 Al1 N2 87.48(11) . . ?
O1 Al1 N2 176.79(11) . . ?
C1 Al1 N2 89.77(14) . . ?
N1 Al1 N2 87.85(11) . . ?
O3 Al2 O4 94.12(11) . . ?
O3 Al2 C2 124.05(15) . . ?
O4 Al2 C2 95.59(14) . . ?
O3 Al2 N4 108.25(12) . . ?
O4 Al2 N4 88.25(12) . . ?
C2 Al2 N4 126.98(15) . . ?
O3 Al2 N3 86.54(11) . . ?
O4 Al2 N3 174.37(12) . . ?
C2 Al2 N3 88.64(13) . . ?
N4 Al2 N3 86.23(12) . . ?
C9 N1 C10 115.3(3) . . ?
C9 N1 Al1 122.1(2) . . ?
C10 N1 Al1 121.8(2) . . ?
C22 N2 C21 119.3(3) . . ?
C22 N2 Al1 124.0(2) . . ?
C21 N2 Al1 115.3(2) . . ?
C73 N3 C74 118.3(3) . . ?
C73 N3 Al2 124.0(2) . . ?
C74 N3 Al2 116.5(2) . . ?
C86 N4 C85 116.1(3) . . ?
C86 N4 Al2 123.7(2) . . ?
C85 N4 Al2 118.9(2) . . ?
C3 O1 Al1 130.3(2) . . ?
C28 O2 Al1 135.3(2) . . ?
C67 O3 Al2 135.1(2) . . ?
C92 O4 Al2 128.6(2) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al2 C2 H2A 109.5 . . ?
Al2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C8 120.0(3) . . ?
O1 C3 C4 121.3(3) . . ?
C8 C3 C4 118.7(3) . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 C58 120.7(3) . . ?
C3 C4 C58 121.1(3) . . ?
C4 C5 C6 124.3(3) . . ?
C4 C5 H5 117.9 . . ?
C6 C5 H5 117.8 . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 C49 124.9(3) . . ?
C5 C6 C49 117.8(3) . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C3 121.6(3) . . ?
C9 C8 C7 118.1(3) . . ?
C3 C8 C7 119.9(3) . . ?
N1 C9 C8 127.4(3) . . ?
N1 C9 H9 116.3 . . ?
C8 C9 H9 116.3 . . ?
C15 C10 C11 122.1(3) . . ?
C15 C10 N1 121.4(3) . . ?
C11 C10 N1 116.4(3) . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 C48 120.2(3) . . ?
C15 C14 C48 121.6(3) . . ?
C10 C15 C14 118.9(3) . . ?
C10 C15 C16 121.8(3) . . ?
C14 C15 C16 119.0(3) . . ?
C21 C16 C17 118.4(3) . . ?
C21 C16 C15 117.5(3) . . ?
C17 C16 C15 124.0(3) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 C47 120.4(3) . . ?
C16 C17 C47 120.5(3) . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 121.3(3) . . ?
C20 C21 N2 122.1(3) . . ?
C16 C21 N2 116.5(3) . . ?
N2 C22 C23 124.5(3) . . ?
N2 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
C24 C23 C28 120.5(3) . . ?
C24 C23 C22 118.0(3) . . ?
C28 C23 C22 121.5(3) . . ?
C25 C24 C23 121.9(3) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 117.7(3) . . ?
C24 C25 C38 119.6(3) . . ?
C26 C25 C38 122.6(3) . . ?
C25 C26 C27 123.0(3) . . ?
C25 C26 H26 118.5 . . ?
C27 C26 H26 118.5 . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 C29 122.7(3) . . ?
C28 C27 C29 118.4(3) . . ?
O2 C28 C23 122.5(3) . . ?
O2 C28 C27 119.6(3) . . ?
C23 C28 C27 117.9(3) . . ?
C30 C29 C32 114.1(3) . . ?
C30 C29 C31 106.4(3) . . ?
C32 C29 C31 107.0(3) . . ?
C30 C29 C27 109.7(3) . . ?
C32 C29 C27 107.7(3) . . ?
C31 C29 C27 112.0(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C37 C32 C33 116.9(3) . . ?
C37 C32 C29 119.5(3) . . ?
C33 C32 C29 123.6(3) . . ?
C32 C33 C34 122.7(4) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C35 118.3(4) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 120.7(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.3(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C32 C37 C36 122.0(4) . . ?
C32 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C25 C38 C41 111.2(3) . . ?
C25 C38 C40 113.1(3) . . ?
C41 C38 C40 107.8(3) . . ?
C25 C38 C39 107.6(3) . . ?
C41 C38 C39 110.1(3) . . ?
C40 C38 C39 106.9(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 116.9(4) . . ?
C42 C41 C38 121.8(4) . . ?
C46 C41 C38 121.2(3) . . ?
C41 C42 C43 121.9(5) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 119.5(5) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C43 119.5(5) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 121.8(4) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C17 C47 H47A 109.5 . . ?
C17 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C17 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C14 C48 H48A 109.5 . . ?
C14 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C14 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C6 C49 C51 112.0(3) . . ?
C6 C49 C52 110.5(3) . . ?
C51 C49 C52 107.6(3) . . ?
C6 C49 C50 107.1(3) . . ?
C51 C49 C50 108.3(3) . . ?
C52 C49 C50 111.4(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C57 117.0(4) . . ?
C53 C52 C49 122.6(4) . . ?
C57 C52 C49 120.3(3) . . ?
C52 C53 C54 120.8(5) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C55 C54 C53 121.9(5) . . ?
C55 C54 H54 119.1 . . ?
C53 C54 H54 119.1 . . ?
C54 C55 C56 118.5(4) . . ?
C54 C55 H55 120.7 . . ?
C56 C55 H55 120.7 . . ?
C55 C56 C57 120.8(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C56 C57 C52 120.9(4) . . ?
C56 C57 H57 119.6 . . ?
C52 C57 H57 119.6 . . ?
C59 C58 C61 106.8(3) . . ?
C59 C58 C60 106.7(3) . . ?
C61 C58 C60 112.6(3) . . ?
C59 C58 C4 111.8(3) . . ?
C61 C58 C4 109.8(3) . . ?
C60 C58 C4 109.2(3) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 117.4(4) . . ?
C62 C61 C58 122.6(4) . . ?
C66 C61 C58 119.7(3) . . ?
C63 C62 C61 121.6(5) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C62 C63 C64 119.9(5) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 119.4(4) . . ?
C65 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C64 C65 C66 120.7(5) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 121.0(4) . . ?
C65 C66 H66 119.5 . . ?
C61 C66 H66 119.5 . . ?
O3 C67 C72 122.7(3) . . ?
O3 C67 C68 119.2(3) . . ?
C72 C67 C68 118.1(3) . . ?
C69 C68 C67 117.8(3) . . ?
C69 C68 C122 123.5(3) . . ?
C67 C68 C122 118.7(3) . . ?
C68 C69 C70 124.8(3) . . ?
C68 C69 H69 117.6 . . ?
C70 C69 H69 117.6 . . ?
C71 C70 C69 116.6(3) . . ?
C71 C70 C113 122.3(3) . . ?
C69 C70 C113 120.8(3) . . ?
C70 C71 C72 122.0(3) . . ?
C70 C71 H71 119.0 . . ?
C72 C71 H71 119.0 . . ?
C71 C72 C67 120.6(3) . . ?
C71 C72 C73 118.1(3) . . ?
C67 C72 C73 121.3(3) . . ?
N3 C73 C72 124.3(3) . . ?
N3 C73 H73 117.9 . . ?
C72 C73 H73 117.9 . . ?
C75 C74 C79 121.8(3) . . ?
C75 C74 N3 121.6(3) . . ?
C79 C74 N3 116.6(3) . . ?
C74 C75 C76 119.1(4) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C77 C76 C75 119.9(4) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C78 121.6(4) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C79 C78 C77 118.1(4) . . ?
C79 C78 C111 122.0(4) . . ?
C77 C78 C111 119.9(4) . . ?
C74 C79 C78 119.3(3) . . ?
C74 C79 C80 116.5(3) . . ?
C78 C79 C80 124.0(3) . . ?
C85 C80 C81 118.2(3) . . ?
C85 C80 C79 121.0(3) . . ?
C81 C80 C79 120.0(3) . . ?
C82 C81 C80 119.1(4) . . ?
C82 C81 C112 119.4(3) . . ?
C80 C81 C112 121.4(3) . . ?
C81 C82 C83 121.2(4) . . ?
C81 C82 H82 119.4 . . ?
C83 C82 H82 119.4 . . ?
C84 C83 C82 120.1(4) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C85 C84 C83 119.6(4) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C84 C85 C80 121.7(3) . . ?
C84 C85 N4 117.5(3) . . ?
C80 C85 N4 120.5(3) . . ?
N4 C86 C87 125.8(3) . . ?
N4 C86 H86 117.1 . . ?
C87 C86 H86 117.1 . . ?
C88 C87 C92 121.1(3) . . ?
C88 C87 C86 118.2(4) . . ?
C92 C87 C86 120.3(3) . . ?
C89 C88 C87 121.2(4) . . ?
C89 C88 H88 119.4 . . ?
C87 C88 H88 119.4 . . ?
C88 C89 C90 116.4(4) . . ?
C88 C89 C102 124.4(4) . . ?
C90 C89 C102 119.1(4) . . ?
C91 C90 C89 125.4(4) . . ?
C91 C90 H90 117.3 . . ?
C89 C90 H90 117.3 . . ?
C90 C91 C92 117.5(4) . . ?
C90 C91 C93 122.7(3) . . ?
C92 C91 C93 119.8(3) . . ?
O4 C92 C87 121.1(3) . . ?
O4 C92 C91 120.5(3) . . ?
C87 C92 C91 118.4(3) . . ?
C96 C93 C91 111.3(3) . . ?
C96 C93 C94 112.7(4) . . ?
C91 C93 C94 107.5(3) . . ?
C96 C93 C95 106.2(3) . . ?
C91 C93 C95 112.1(3) . . ?
C94 C93 C95 107.0(3) . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C101 C96 C97 117.2(4) . . ?
C101 C96 C93 119.3(4) . . ?
C97 C96 C93 123.4(4) . . ?
C98 C97 C96 121.0(5) . . ?
C98 C97 H97 119.5 . . ?
C96 C97 H97 119.5 . . ?
C99 C98 C97 120.2(5) . . ?
C99 C98 H98 119.9 . . ?
C97 C98 H98 119.9 . . ?
C98 C99 C100 120.3(5) . . ?
C98 C99 H99 119.9 . . ?
C100 C99 H99 119.9 . . ?
C99 C100 C101 120.3(5) . . ?
C99 C100 H100 119.8 . . ?
C101 C100 H100 119.8 . . ?
C96 C101 C100 121.0(4) . . ?
C96 C101 H101 119.5 . . ?
C100 C101 H101 119.5 . . ?
C103 C102 C105 107.9(4) . . ?
C103 C102 C89 113.1(4) . . ?
C105 C102 C89 109.6(3) . . ?
C103 C102 C104 107.0(4) . . ?
C105 C102 C104 111.9(4) . . ?
C89 C102 C104 107.4(4) . . ?
C102 C103 H10A 109.5 . . ?
C102 C103 H10B 109.5 . . ?
H10A C103 H10B 109.5 . . ?
C102 C103 H10C 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C106 C105 C110 116.9(4) . . ?
C106 C105 C102 123.7(4) . . ?
C110 C105 C102 119.4(4) . . ?
C105 C106 C107 119.9(5) . . ?
C105 C106 H106 120.1 . . ?
C107 C106 H106 120.1 . . ?
C108 C107 C106 122.0(5) . . ?
C108 C107 H107 119.0 . . ?
C106 C107 H107 119.0 . . ?
C107 C108 C109 118.5(5) . . ?
C107 C108 H108 120.7 . . ?
C109 C108 H108 120.7 . . ?
C108 C109 C110 120.5(5) . . ?
C108 C109 H109 119.8 . . ?
C110 C109 H109 119.8 . . ?
C109 C110 C105 122.3(4) . . ?
C109 C110 H110 118.9 . . ?
C105 C110 H110 118.9 . . ?
C78 C111 H11A 109.5 . . ?
C78 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C78 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C81 C112 H11D 109.5 . . ?
C81 C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C81 C112 H11F 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
C121 C113 C114 107.3(4) . . ?
C121 C113 C70 111.9(4) . . ?
C114 C113 C70 110.4(3) . . ?
C121 C113 C120 108.0(5) . . ?
C114 C113 C120 111.6(4) . . ?
C70 C113 C120 107.7(4) . . ?
C115 C114 C119 117.0(4) . . ?
C115 C114 C113 123.9(4) . . ?
C119 C114 C113 119.1(4) . . ?
C114 C115 C116 122.0(4) . . ?
C114 C115 H115 119.0 . . ?
C116 C115 H115 119.0 . . ?
C117 C116 C115 119.7(4) . . ?
C117 C116 H116 120.1 . . ?
C115 C116 H116 120.1 . . ?
C116 C117 C118 119.5(4) . . ?
C116 C117 H117 120.3 . . ?
C118 C117 H117 120.3 . . ?
C119 C118 C117 119.8(4) . . ?
C119 C118 H118 120.1 . . ?
C117 C118 H118 120.1 . . ?
C118 C119 C114 122.0(4) . . ?
C118 C119 H119 119.0 . . ?
C114 C119 H119 119.0 . . ?
C113 C120 H12A 109.5 . . ?
C113 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C113 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C113 C121 H12D 109.5 . . ?
C113 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C113 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
C123 C122 C125 114.2(3) . . ?
C123 C122 C68 109.9(3) . . ?
C125 C122 C68 108.5(3) . . ?
C123 C122 C124 107.5(3) . . ?
C125 C122 C124 106.0(3) . . ?
C68 C122 C124 110.8(3) . . ?
C122 C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C122 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C122 C124 H12J 109.5 . . ?
C122 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C122 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C130 C125 C126 117.3(4) . . ?
C130 C125 C122 119.6(3) . . ?
C126 C125 C122 123.1(3) . . ?
C125 C126 C127 120.1(4) . . ?
C125 C126 H126 119.9 . . ?
C127 C126 H126 119.9 . . ?
C128 C127 C126 120.7(4) . . ?
C128 C127 H127 119.7 . . ?
C126 C127 H127 119.7 . . ?
C129 C128 C127 119.4(4) . . ?
C129 C128 H128 120.3 . . ?
C127 C128 H128 120.3 . . ?
C128 C129 C130 120.6(4) . . ?
C128 C129 H129 119.7 . . ?
C130 C129 H129 119.7 . . ?
C129 C130 C125 121.9(4) . . ?
C129 C130 H130 119.1 . . ?
C125 C130 H130 119.1 . . ?

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
_geom_torsion_publ_flag
O2 Al1 O1 C3 -143.8(3) . . . . ?
C1 Al1 O1 C3 88.5(3) . . . . ?
N1 Al1 O1 C3 -34.6(3) . . . . ?
O1 Al1 O2 C28 -161.9(3) . . . . ?
C1 Al1 O2 C28 -66.5(4) . . . . ?
N1 Al1 O2 C28 108.1(3) . . . . ?
N2 Al1 O2 C28 21.3(3) . . . . ?
O4 Al2 O3 C67 -159.2(3) . . . . ?
C2 Al2 O3 C67 -59.6(4) . . . . ?
N4 Al2 O3 C67 111.3(3) . . . . ?
N3 Al2 O3 C67 26.4(3) . . . . ?
O3 Al2 O4 C92 -147.0(3) . . . . ?
C2 Al2 O4 C92 88.2(3) . . . . ?
N4 Al2 O4 C92 -38.8(3) . . . . ?
Al1 O1 C3 C8 26.7(4) . . . . ?
Al1 O1 C3 C4 -154.4(2) . . . . ?
O1 C3 C4 C5 -175.6(3) . . . . ?
C8 C3 C4 C5 3.3(5) . . . . ?
O1 C3 C4 C58 5.1(5) . . . . ?
C8 C3 C4 C58 -175.9(3) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C58 C4 C5 C6 177.9(3) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C4 C5 C6 C49 177.5(3) . . . . ?
C5 C6 C7 C8 1.7(5) . . . . ?
C49 C6 C7 C8 -176.8(3) . . . . ?
O1 C3 C8 C9 3.4(5) . . . . ?
C4 C3 C8 C9 -175.6(3) . . . . ?
O1 C3 C8 C7 176.1(3) . . . . ?
C4 C3 C8 C7 -2.9(5) . . . . ?
C6 C7 C8 C9 173.3(3) . . . . ?
C6 C7 C8 C3 0.3(5) . . . . ?
C10 N1 C9 C8 165.3(3) . . . . ?
Al1 N1 C9 C8 -5.2(5) . . . . ?
C3 C8 C9 N1 -12.9(5) . . . . ?
C7 C8 C9 N1 174.2(3) . . . . ?
C9 N1 C10 C15 117.8(3) . . . . ?
Al1 N1 C10 C15 -71.7(4) . . . . ?
C9 N1 C10 C11 -65.2(4) . . . . ?
Al1 N1 C10 C11 105.3(3) . . . . ?
C15 C10 C11 C12 -0.5(5) . . . . ?
N1 C10 C11 C12 -177.5(3) . . . . ?
C10 C11 C12 C13 1.8(6) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 -2.7(6) . . . . ?
C12 C13 C14 C48 174.8(4) . . . . ?
C11 C10 C15 C14 -2.3(5) . . . . ?
N1 C10 C15 C14 174.5(3) . . . . ?
C11 C10 C15 C16 -176.8(3) . . . . ?
N1 C10 C15 C16 0.0(5) . . . . ?
C13 C14 C15 C10 3.8(5) . . . . ?
C48 C14 C15 C10 -173.6(3) . . . . ?
C13 C14 C15 C16 178.5(3) . . . . ?
C48 C14 C15 C16 1.1(5) . . . . ?
C10 C15 C16 C21 68.1(4) . . . . ?
C14 C15 C16 C21 -106.5(4) . . . . ?
C10 C15 C16 C17 -115.7(4) . . . . ?
C14 C15 C16 C17 69.8(4) . . . . ?
C21 C16 C17 C18 3.2(5) . . . . ?
C15 C16 C17 C18 -173.0(3) . . . . ?
C21 C16 C17 C47 -176.5(3) . . . . ?
C15 C16 C17 C47 7.3(5) . . . . ?
C16 C17 C18 C19 1.6(6) . . . . ?
C47 C17 C18 C19 -178.8(4) . . . . ?
C17 C18 C19 C20 -3.3(6) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C19 C20 C21 C16 4.6(5) . . . . ?
C19 C20 C21 N2 -171.7(3) . . . . ?
C17 C16 C21 C20 -6.3(5) . . . . ?
C15 C16 C21 C20 170.1(3) . . . . ?
C17 C16 C21 N2 170.2(3) . . . . ?
C15 C16 C21 N2 -13.3(4) . . . . ?
C22 N2 C21 C20 -68.6(4) . . . . ?
Al1 N2 C21 C20 98.8(3) . . . . ?
C22 N2 C21 C16 114.9(3) . . . . ?
Al1 N2 C21 C16 -77.7(3) . . . . ?
C21 N2 C22 C23 -179.4(3) . . . . ?
Al1 N2 C22 C23 14.4(4) . . . . ?
N2 C22 C23 C24 179.4(3) . . . . ?
N2 C22 C23 C28 2.8(5) . . . . ?
C28 C23 C24 C25 0.9(5) . . . . ?
C22 C23 C24 C25 -175.8(3) . . . . ?
C23 C24 C25 C26 2.2(5) . . . . ?
C23 C24 C25 C38 -180.0(3) . . . . ?
C24 C25 C26 C27 -2.0(5) . . . . ?
C38 C25 C26 C27 -179.8(3) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C25 C26 C27 C29 178.2(3) . . . . ?
Al1 O2 C28 C23 -11.7(5) . . . . ?
Al1 O2 C28 C27 169.2(2) . . . . ?
C24 C23 C28 O2 176.7(3) . . . . ?
C22 C23 C28 O2 -6.7(5) . . . . ?
C24 C23 C28 C27 -4.1(5) . . . . ?
C22 C23 C28 C27 172.4(3) . . . . ?
C26 C27 C28 O2 -176.6(3) . . . . ?
C29 C27 C28 O2 3.9(5) . . . . ?
C26 C27 C28 C23 4.3(5) . . . . ?
C29 C27 C28 C23 -175.2(3) . . . . ?
C26 C27 C29 C30 115.3(3) . . . . ?
C28 C27 C29 C30 -65.2(4) . . . . ?
C26 C27 C29 C32 -120.1(3) . . . . ?
C28 C27 C29 C32 59.5(4) . . . . ?
C26 C27 C29 C31 -2.7(5) . . . . ?
C28 C27 C29 C31 176.9(3) . . . . ?
C30 C29 C32 C37 178.2(3) . . . . ?
C31 C29 C32 C37 -64.4(4) . . . . ?
C27 C29 C32 C37 56.2(4) . . . . ?
C30 C29 C32 C33 -3.6(5) . . . . ?
C31 C29 C32 C33 113.8(4) . . . . ?
C27 C29 C32 C33 -125.6(3) . . . . ?
C37 C32 C33 C34 1.8(5) . . . . ?
C29 C32 C33 C34 -176.5(3) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C34 C35 C36 C37 -0.7(6) . . . . ?
C33 C32 C37 C36 -1.8(6) . . . . ?
C29 C32 C37 C36 176.5(3) . . . . ?
C35 C36 C37 C32 1.4(6) . . . . ?
C24 C25 C38 C41 55.9(4) . . . . ?
C26 C25 C38 C41 -126.4(3) . . . . ?
C24 C25 C38 C40 177.3(3) . . . . ?
C26 C25 C38 C40 -5.0(5) . . . . ?
C24 C25 C38 C39 -64.8(4) . . . . ?
C26 C25 C38 C39 112.9(4) . . . . ?
C25 C38 C41 C42 -151.2(4) . . . . ?
C40 C38 C41 C42 84.2(5) . . . . ?
C39 C38 C41 C42 -32.1(5) . . . . ?
C25 C38 C41 C46 31.5(5) . . . . ?
C40 C38 C41 C46 -93.0(4) . . . . ?
C39 C38 C41 C46 150.7(4) . . . . ?
C46 C41 C42 C43 -0.6(9) . . . . ?
C38 C41 C42 C43 -178.0(5) . . . . ?
C41 C42 C43 C44 -2.1(11) . . . . ?
C42 C43 C44 C45 3.7(10) . . . . ?
C43 C44 C45 C46 -2.6(9) . . . . ?
C42 C41 C46 C45 1.8(7) . . . . ?
C38 C41 C46 C45 179.2(4) . . . . ?
C44 C45 C46 C41 -0.2(8) . . . . ?
C7 C6 C49 C51 -5.5(5) . . . . ?
C5 C6 C49 C51 176.0(3) . . . . ?
C7 C6 C49 C52 -125.5(4) . . . . ?
C5 C6 C49 C52 56.0(4) . . . . ?
C7 C6 C49 C50 113.1(4) . . . . ?
C5 C6 C49 C50 -65.4(4) . . . . ?
C6 C49 C52 C53 -147.4(4) . . . . ?
C51 C49 C52 C53 90.1(5) . . . . ?
C50 C49 C52 C53 -28.5(5) . . . . ?
C6 C49 C52 C57 35.6(5) . . . . ?
C51 C49 C52 C57 -87.0(4) . . . . ?
C50 C49 C52 C57 154.5(3) . . . . ?
C57 C52 C53 C54 0.6(7) . . . . ?
C49 C52 C53 C54 -176.5(5) . . . . ?
C52 C53 C54 C55 0.1(9) . . . . ?
C53 C54 C55 C56 -0.5(9) . . . . ?
C54 C55 C56 C57 0.2(8) . . . . ?
C55 C56 C57 C52 0.5(7) . . . . ?
C53 C52 C57 C56 -0.9(6) . . . . ?
C49 C52 C57 C56 176.3(4) . . . . ?
C5 C4 C58 C59 0.5(4) . . . . ?
C3 C4 C58 C59 179.7(3) . . . . ?
C5 C4 C58 C61 -117.8(3) . . . . ?
C3 C4 C58 C61 61.4(4) . . . . ?
C5 C4 C58 C60 118.3(3) . . . . ?
C3 C4 C58 C60 -62.5(4) . . . . ?
C59 C58 C61 C62 96.3(4) . . . . ?
C60 C58 C61 C62 -20.5(5) . . . . ?
C4 C58 C61 C62 -142.4(4) . . . . ?
C59 C58 C61 C66 -77.6(4) . . . . ?
C60 C58 C61 C66 165.6(3) . . . . ?
C4 C58 C61 C66 43.8(4) . . . . ?
C66 C61 C62 C63 0.0(6) . . . . ?
C58 C61 C62 C63 -174.0(4) . . . . ?
C61 C62 C63 C64 0.9(8) . . . . ?
C62 C63 C64 C65 -1.0(8) . . . . ?
C63 C64 C65 C66 0.2(7) . . . . ?
C64 C65 C66 C61 0.8(6) . . . . ?
C62 C61 C66 C65 -0.9(6) . . . . ?
C58 C61 C66 C65 173.3(3) . . . . ?
Al2 O3 C67 C72 -17.8(5) . . . . ?
Al2 O3 C67 C68 162.1(2) . . . . ?
O3 C67 C68 C69 -177.0(3) . . . . ?
C72 C67 C68 C69 2.9(5) . . . . ?
O3 C67 C68 C122 3.7(5) . . . . ?
C72 C67 C68 C122 -176.4(3) . . . . ?
C67 C68 C69 C70 0.6(5) . . . . ?
C122 C68 C69 C70 179.9(3) . . . . ?
C68 C69 C70 C71 -4.5(6) . . . . ?
C68 C69 C70 C113 -178.3(4) . . . . ?
C69 C70 C71 C72 5.1(5) . . . . ?
C113 C70 C71 C72 178.7(4) . . . . ?
C70 C71 C72 C67 -1.8(5) . . . . ?
C70 C71 C72 C73 -179.6(3) . . . . ?
O3 C67 C72 C71 177.5(3) . . . . ?
C68 C67 C72 C71 -2.3(5) . . . . ?
O3 C67 C72 C73 -4.7(5) . . . . ?
C68 C67 C72 C73 175.4(3) . . . . ?
C74 N3 C73 C72 -178.9(3) . . . . ?
Al2 N3 C73 C72 14.3(4) . . . . ?
C71 C72 C73 N3 -178.8(3) . . . . ?
C67 C72 C73 N3 3.3(5) . . . . ?
C73 N3 C74 C75 -68.6(4) . . . . ?
Al2 N3 C74 C75 99.2(3) . . . . ?
C73 N3 C74 C79 114.0(4) . . . . ?
Al2 N3 C74 C79 -78.2(3) . . . . ?
C79 C74 C75 C76 3.1(6) . . . . ?
N3 C74 C75 C76 -174.1(3) . . . . ?
C74 C75 C76 C77 1.3(6) . . . . ?
C75 C76 C77 C78 -3.2(6) . . . . ?
C76 C77 C78 C79 0.8(6) . . . . ?
C76 C77 C78 C111 -179.0(4) . . . . ?
C75 C74 C79 C78 -5.6(5) . . . . ?
N3 C74 C79 C78 171.8(3) . . . . ?
C75 C74 C79 C80 169.0(3) . . . . ?
N3 C74 C79 C80 -13.6(5) . . . . ?
C77 C78 C79 C74 3.5(6) . . . . ?
C111 C78 C79 C74 -176.7(4) . . . . ?
C77 C78 C79 C80 -170.7(4) . . . . ?
C111 C78 C79 C80 9.1(6) . . . . ?
C74 C79 C80 C85 65.4(5) . . . . ?
C78 C79 C80 C85 -120.2(4) . . . . ?
C74 C79 C80 C81 -104.0(4) . . . . ?
C78 C79 C80 C81 70.3(5) . . . . ?
C85 C80 C81 C82 0.4(6) . . . . ?
C79 C80 C81 C82 170.2(4) . . . . ?
C85 C80 C81 C112 -175.6(4) . . . . ?
C79 C80 C81 C112 -5.9(6) . . . . ?
C80 C81 C82 C83 -1.5(6) . . . . ?
C112 C81 C82 C83 174.7(4) . . . . ?
C81 C82 C83 C84 1.3(7) . . . . ?
C82 C83 C84 C85 -0.1(6) . . . . ?
C83 C84 C85 C80 -1.0(6) . . . . ?
C83 C84 C85 N4 -175.9(3) . . . . ?
C81 C80 C85 C84 0.8(6) . . . . ?
C79 C80 C85 C84 -168.8(3) . . . . ?
C81 C80 C85 N4 175.5(3) . . . . ?
C79 C80 C85 N4 5.9(5) . . . . ?
C86 N4 C85 C84 -72.9(4) . . . . ?
Al2 N4 C85 C84 94.5(3) . . . . ?
C86 N4 C85 C80 112.1(4) . . . . ?
Al2 N4 C85 C80 -80.5(4) . . . . ?
C85 N4 C86 C87 165.0(3) . . . . ?
Al2 N4 C86 C87 -1.7(5) . . . . ?
N4 C86 C87 C88 169.7(3) . . . . ?
N4 C86 C87 C92 -17.7(5) . . . . ?
C92 C87 C88 C89 2.3(5) . . . . ?
C86 C87 C88 C89 174.9(3) . . . . ?
C87 C88 C89 C90 -1.0(6) . . . . ?
C87 C88 C89 C102 -178.7(3) . . . . ?
C88 C89 C90 C91 -1.9(6) . . . . ?
C102 C89 C90 C91 176.0(4) . . . . ?
C89 C90 C91 C92 3.3(6) . . . . ?
C89 C90 C91 C93 -174.8(4) . . . . ?
Al2 O4 C92 C87 31.1(5) . . . . ?
Al2 O4 C92 C91 -151.9(3) . . . . ?
C88 C87 C92 O4 176.3(3) . . . . ?
C86 C87 C92 O4 3.9(5) . . . . ?
C88 C87 C92 C91 -0.8(5) . . . . ?
C86 C87 C92 C91 -173.2(3) . . . . ?
C90 C91 C92 O4 -179.0(3) . . . . ?
C93 C91 C92 O4 -0.8(5) . . . . ?
C90 C91 C92 C87 -1.9(5) . . . . ?
C93 C91 C92 C87 176.3(3) . . . . ?
C90 C91 C93 C96 -122.7(4) . . . . ?
C92 C91 C93 C96 59.2(4) . . . . ?
C90 C91 C93 C94 113.4(4) . . . . ?
C92 C91 C93 C94 -64.8(4) . . . . ?
C90 C91 C93 C95 -3.9(5) . . . . ?
C92 C91 C93 C95 178.0(3) . . . . ?
C91 C93 C96 C101 51.2(5) . . . . ?
C94 C93 C96 C101 172.2(3) . . . . ?
C95 C93 C96 C101 -71.0(4) . . . . ?
C91 C93 C96 C97 -133.2(4) . . . . ?
C94 C93 C96 C97 -12.2(5) . . . . ?
C95 C93 C96 C97 104.6(4) . . . . ?
C101 C96 C97 C98 -0.3(6) . . . . ?
C93 C96 C97 C98 -176.0(4) . . . . ?
C96 C97 C98 C99 1.0(7) . . . . ?
C97 C98 C99 C100 -1.6(8) . . . . ?
C98 C99 C100 C101 1.3(7) . . . . ?
C97 C96 C101 C100 0.0(6) . . . . ?
C93 C96 C101 C100 175.9(4) . . . . ?
C99 C100 C101 C96 -0.5(7) . . . . ?
C88 C89 C102 C103 -0.9(6) . . . . ?
C90 C89 C102 C103 -178.6(4) . . . . ?
C88 C89 C102 C105 -121.4(4) . . . . ?
C90 C89 C102 C105 60.9(5) . . . . ?
C88 C89 C102 C104 116.8(5) . . . . ?
C90 C89 C102 C104 -60.8(5) . . . . ?
C103 C102 C105 C106 118.6(5) . . . . ?
C89 C102 C105 C106 -117.8(5) . . . . ?
C104 C102 C105 C106 1.2(6) . . . . ?
C103 C102 C105 C110 -60.6(5) . . . . ?
C89 C102 C105 C110 63.0(5) . . . . ?
C104 C102 C105 C110 -178.0(4) . . . . ?
C110 C105 C106 C107 -0.2(7) . . . . ?
C102 C105 C106 C107 -179.4(5) . . . . ?
C105 C106 C107 C108 1.2(9) . . . . ?
C106 C107 C108 C109 -0.7(9) . . . . ?
C107 C108 C109 C110 -0.8(8) . . . . ?
C108 C109 C110 C105 1.8(8) . . . . ?
C106 C105 C110 C109 -1.2(7) . . . . ?
C102 C105 C110 C109 178.0(4) . . . . ?
C71 C70 C113 C121 154.6(4) . . . . ?
C69 C70 C113 C121 -32.0(6) . . . . ?
C71 C70 C113 C114 35.1(6) . . . . ?
C69 C70 C113 C114 -151.5(4) . . . . ?
C71 C70 C113 C120 -86.9(5) . . . . ?
C69 C70 C113 C120 86.4(5) . . . . ?
C121 C113 C114 C115 108.6(5) . . . . ?
C70 C113 C114 C115 -129.2(4) . . . . ?
C120 C113 C114 C115 -9.5(6) . . . . ?
C121 C113 C114 C119 -68.3(5) . . . . ?
C70 C113 C114 C119 53.9(5) . . . . ?
C120 C113 C114 C119 173.6(4) . . . . ?
C119 C114 C115 C116 -1.1(6) . . . . ?
C113 C114 C115 C116 -178.1(4) . . . . ?
C114 C115 C116 C117 0.7(7) . . . . ?
C115 C116 C117 C118 -0.5(7) . . . . ?
C116 C117 C118 C119 0.8(7) . . . . ?
C117 C118 C119 C114 -1.3(6) . . . . ?
C115 C114 C119 C118 1.5(6) . . . . ?
C113 C114 C119 C118 178.5(4) . . . . ?
C69 C68 C122 C123 116.2(4) . . . . ?
C67 C68 C122 C123 -64.5(4) . . . . ?
C69 C68 C122 C125 -118.3(4) . . . . ?
C67 C68 C122 C125 61.0(4) . . . . ?
C69 C68 C122 C124 -2.4(5) . . . . ?
C67 C68 C122 C124 176.9(3) . . . . ?
C123 C122 C125 C130 174.2(3) . . . . ?
C68 C122 C125 C130 51.3(4) . . . . ?
C124 C122 C125 C130 -67.7(4) . . . . ?
C123 C122 C125 C126 -8.8(5) . . . . ?
C68 C122 C125 C126 -131.7(3) . . . . ?
C124 C122 C125 C126 109.3(4) . . . . ?
C130 C125 C126 C127 1.2(6) . . . . ?
C122 C125 C126 C127 -175.8(4) . . . . ?
C125 C126 C127 C128 -0.9(7) . . . . ?
C126 C127 C128 C129 0.4(7) . . . . ?
C127 C128 C129 C130 -0.3(7) . . . . ?
C128 C129 C130 C125 0.7(6) . . . . ?
C126 C125 C130 C129 -1.1(6) . . . . ?
C122 C125 C130 C129 176.0(3) . . . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.077

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_dm13718_0m
_database_code_depnum_ccdc_archive 'CCDC 1014458'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H83 Al2 N2 O2'
_chemical_formula_weight         1122.41

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4917(18)
_cell_length_b                   17.564(3)
_cell_length_c                   18.529(3)
_cell_angle_alpha                106.220(3)
_cell_angle_beta                 107.539(3)
_cell_angle_gamma                102.510(3)
_cell_volume                     3234.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    3009
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.87

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1202
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9674
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23299
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.24
_diffrn_reflns_theta_max         26.00
_reflns_number_total             12653
_reflns_number_gt                7622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1557P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12653
_refine_ls_number_parameters     294
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2653
_refine_ls_wR_factor_gt          0.2039
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.79572(9) 0.33443(6) 0.23125(6) 0.019 Uani 1 1 d . . .
Al2 Al 1.17581(10) 0.15147(6) 0.39193(6) 0.023 Uani 1 1 d . . .
N1 N 0.7019(3) 0.29869(16) 0.29728(16) 0.0179(6) Uani 1 1 d . . .
N2 N 1.0324(3) 0.19317(17) 0.35292(17) 0.020 Uani 1 1 d . . .
O1 O 0.7638(2) 0.43000(14) 0.24805(15) 0.024 Uani 1 1 d . . .
O2 O 1.0862(2) 0.04709(14) 0.32259(14) 0.025 Uani 1 1 d . . .
C1 C 0.7020(4) 0.2495(3) 0.1221(2) 0.041 Uani 1 1 d . . .
H1A H 0.6421 0.2018 0.1240 0.061 Uiso 1 1 calc R . .
H1B H 0.7634 0.2305 0.1008 0.061 Uiso 1 1 calc R . .
H1C H 0.6534 0.2735 0.0864 0.061 Uiso 1 1 calc R . .
C2 C 0.9826(4) 0.3657(3) 0.2748(3) 0.034 Uani 1 1 d . . .
H2A H 1.0173 0.3966 0.2451 0.051 Uiso 1 1 calc R . .
H2B H 1.0074 0.3150 0.2685 0.051 Uiso 1 1 calc R . .
H2C H 1.0175 0.4014 0.3326 0.051 Uiso 1 1 calc R . .
C3 C 1.2092(4) 0.1614(3) 0.5044(2) 0.035 Uani 1 1 d . . .
H3A H 1.1653 0.1074 0.5053 0.052 Uiso 1 1 calc R . .
H3B H 1.1767 0.2044 0.5298 0.052 Uiso 1 1 calc R . .
H3C H 1.3024 0.1774 0.5347 0.052 Uiso 1 1 calc R . .
C4 C 1.3158(4) 0.2001(3) 0.3621(2) 0.034 Uani 1 1 d . . .
H4A H 1.3961 0.1944 0.3944 0.052 Uiso 1 1 calc R . .
H4B H 1.3271 0.2597 0.3730 0.052 Uiso 1 1 calc R . .
H4C H 1.2944 0.1706 0.3040 0.052 Uiso 1 1 calc R . .
C5 C 0.6806(3) 0.45715(19) 0.27384(19) 0.016 Uani 1 1 d . . .
C6 C 0.6596(3) 0.53252(19) 0.2671(2) 0.019 Uani 1 1 d . . .
C7 C 0.5730(3) 0.5593(2) 0.2961(2) 0.020 Uani 1 1 d . . .
H7 H 0.5602 0.6100 0.2924 0.024 Uiso 1 1 calc R . .
C8 C 0.5020(3) 0.5158(2) 0.3310(2) 0.019 Uani 1 1 d . . .
C9 C 0.5203(3) 0.44305(19) 0.3359(2) 0.018 Uani 1 1 d . . .
H9 H 0.4727 0.4123 0.3585 0.021 Uiso 1 1 calc R . .
C10 C 0.6097(3) 0.41253(19) 0.30775(19) 0.0162(7) Uani 1 1 d . . .
C11 C 0.6227(3) 0.3358(2) 0.31464(19) 0.0185(7) Uani 1 1 d . . .
H11 H 0.5660 0.3084 0.3346 0.022 Uiso 1 1 calc R . .
C12 C 0.6856(4) 0.2188(2) 0.3075(3) 0.033 Uani 1 1 d . . .
C13 C 0.5664(3) 0.1559(2) 0.2599(2) 0.027 Uani 1 1 d . . .
H13 H 0.5015 0.1653 0.2208 0.033 Uiso 1 1 calc R . .
C14 C 0.5436(4) 0.0806(2) 0.2698(3) 0.035 Uani 1 1 d . . .
H14 H 0.4636 0.0369 0.2367 0.042 Uiso 1 1 calc R . .
C15 C 0.6371(4) 0.0682(2) 0.3281(3) 0.038 Uani 1 1 d . . .
H15 H 0.6192 0.0166 0.3364 0.046 Uiso 1 1 calc R . .
C16 C 0.7576(4) 0.1301(2) 0.3752(2) 0.028 Uani 1 1 d . . .
C17 C 0.7824(3) 0.2060(2) 0.3644(2) 0.019 Uani 1 1 d . . .
C18 C 0.9108(3) 0.2748(2) 0.41478(19) 0.019 Uani 1 1 d . . .
C19 C 0.9182(3) 0.3474(2) 0.4756(2) 0.024 Uani 1 1 d . . .
C20 C 1.0372(4) 0.4116(2) 0.5207(2) 0.030 Uani 1 1 d . . .
H20 H 1.0414 0.4616 0.5598 0.036 Uiso 1 1 calc R . .
C21 C 1.1469(4) 0.4044(2) 0.5100(2) 0.030 Uani 1 1 d . . .
H21 H 1.2265 0.4489 0.5416 0.036 Uiso 1 1 calc R . .
C22 C 1.1426(4) 0.3321(3) 0.4531(3) 0.041 Uani 1 1 d . . .
H22 H 1.2191 0.3261 0.4461 0.049 Uiso 1 1 calc R . .
C23 C 1.0247(4) 0.2683(2) 0.4063(2) 0.033 Uani 1 1 d . . .
C24 C 0.9489(3) 0.1560(2) 0.2781(2) 0.019 Uani 1 1 d . . .
H24 H 0.8881 0.1820 0.2589 0.023 Uiso 1 1 calc R . .
C25 C 0.9427(3) 0.0783(2) 0.2225(2) 0.018 Uani 1 1 d . . .
C26 C 0.8596(3) 0.0557(2) 0.1411(2) 0.019 Uani 1 1 d . . .
H26 H 0.8131 0.0915 0.1270 0.022 Uiso 1 1 calc R . .
C27 C 0.8444(3) -0.01763(19) 0.0814(2) 0.017 Uani 1 1 d . . .
C28 C 0.9125(3) -0.0689(2) 0.1062(2) 0.017 Uani 1 1 d . . .
H28 H 0.9024 -0.1197 0.0656 0.021 Uiso 1 1 calc R . .
C29 C 0.9935(3) -0.05132(19) 0.1856(2) 0.018 Uani 1 1 d . . .
C30 C 1.0107(3) 0.0255(2) 0.2461(2) 0.018 Uani 1 1 d . . .
C31 C 1.0639(3) -0.1117(2) 0.2078(2) 0.021 Uani 1 1 d . . .
C32 C 1.0308(4) -0.1371(2) 0.2750(2) 0.032 Uani 1 1 d . . .
H32A H 0.9381 -0.1676 0.2541 0.048 Uiso 1 1 calc R . .
H32B H 1.0537 -0.0865 0.3227 0.048 Uiso 1 1 calc R . .
H32C H 1.0798 -0.1731 0.2906 0.048 Uiso 1 1 calc R . .
C33 C 1.2107(3) -0.0660(2) 0.2438(2) 0.030 Uani 1 1 d . . .
H33A H 1.2565 -0.1046 0.2563 0.044 Uiso 1 1 calc R . .
H33B H 1.2341 -0.0178 0.2937 0.044 Uiso 1 1 calc R . .
H33C H 1.2351 -0.0464 0.2041 0.044 Uiso 1 1 calc R . .
C34 C 1.0256(4) -0.1914(2) 0.1335(2) 0.025 Uani 1 1 d . . .
C35 C 0.9060(4) -0.2528(2) 0.1033(3) 0.039 Uani 1 1 d . . .
H35 H 0.8475 -0.2452 0.1293 0.047 Uiso 1 1 calc R . .
C36 C 0.8702(5) -0.3251(3) 0.0357(3) 0.051 Uani 1 1 d . . .
H36 H 0.7889 -0.3672 0.0171 0.061 Uiso 1 1 calc R . .
C37 C 0.9505(5) -0.3357(3) -0.0038(3) 0.058 Uani 1 1 d . . .
H37 H 0.9242 -0.3846 -0.0510 0.069 Uiso 1 1 calc R . .
C38 C 1.0700(5) -0.2763(3) 0.0238(3) 0.049 Uani 1 1 d . . .
H38 H 1.1270 -0.2843 -0.0035 0.059 Uiso 1 1 calc R . .
C39 C 1.1061(4) -0.2044(2) 0.0921(2) 0.034 Uani 1 1 d . . .
H39 H 1.1882 -0.1630 0.1109 0.041 Uiso 1 1 calc R . .
C40 C 0.7594(3) -0.0374(2) -0.0078(2) 0.022 Uani 1 1 d . . .
C41 C 0.8186(5) 0.0310(3) -0.0342(3) 0.044 Uani 1 1 d . . .
H41A H 0.9098 0.0369 -0.0226 0.066 Uiso 1 1 calc R . .
H41B H 0.8117 0.0843 -0.0043 0.066 Uiso 1 1 calc R . .
H41C H 0.7724 0.0157 -0.0928 0.066 Uiso 1 1 calc R . .
C42 C 0.6248(4) -0.0333(3) -0.0137(2) 0.041 Uani 1 1 d . . .
H42A H 0.5690 -0.0492 -0.0710 0.062 Uiso 1 1 calc R . .
H42B H 0.6323 0.0240 0.0173 0.062 Uiso 1 1 calc R . .
H42C H 0.5872 -0.0721 0.0086 0.062 Uiso 1 1 calc R . .
C43 C 0.7474(3) -0.1244(2) -0.0626(2) 0.022 Uani 1 1 d . . .
C44 C 0.6640(4) -0.1962(2) -0.0654(3) 0.042 Uani 1 1 d . . .
H44 H 0.6125 -0.1917 -0.0337 0.050 Uiso 1 1 calc R . .
C45 C 0.6558(5) -0.2753(3) -0.1149(3) 0.061 Uani 1 1 d . . .
H45 H 0.5979 -0.3245 -0.1174 0.073 Uiso 1 1 calc R . .
C46 C 0.7312(5) -0.2819(3) -0.1600(3) 0.056 Uani 1 1 d . . .
H46 H 0.7252 -0.3357 -0.1935 0.068 Uiso 1 1 calc R . .
C47 C 0.8132(5) -0.2128(3) -0.1567(3) 0.054 Uani 1 1 d . . .
H47 H 0.8670 -0.2180 -0.1867 0.065 Uiso 1 1 calc R . .
C48 C 0.8200(4) -0.1344(3) -0.1104(2) 0.038 Uani 1 1 d . . .
H48 H 0.8754 -0.0861 -0.1110 0.046 Uiso 1 1 calc R . .
C49 C 0.8036(4) 0.3560(3) 0.4963(3) 0.037 Uani 1 1 d . . .
H49A H 0.8283 0.3731 0.5554 0.056 Uiso 1 1 calc R . .
H49B H 0.7334 0.3021 0.4687 0.056 Uiso 1 1 calc R . .
H49C H 0.7745 0.3986 0.4784 0.056 Uiso 1 1 calc R . .
C50 C 0.8560(4) 0.1139(3) 0.4401(3) 0.042 Uani 1 1 d . . .
H50A H 0.9200 0.0980 0.4198 0.063 Uiso 1 1 calc R . .
H50B H 0.8118 0.0683 0.4531 0.063 Uiso 1 1 calc R . .
H50C H 0.8995 0.1650 0.4894 0.063 Uiso 1 1 calc R . .
C51 C 0.7344(4) 0.5795(2) 0.2281(2) 0.0280(8) Uani 1 1 d . . .
C52 C 0.6851(4) 0.6515(2) 0.2147(3) 0.0381(10) Uani 1 1 d . . .
H52A H 0.7353 0.6810 0.1904 0.057 Uiso 1 1 calc R . .
H52B H 0.6950 0.6910 0.2672 0.057 Uiso 1 1 calc R . .
H52C H 0.5937 0.6284 0.1781 0.057 Uiso 1 1 calc R . .
C53 C 0.8773(4) 0.6183(3) 0.2847(3) 0.037 Uani 1 1 d . . .
H53A H 0.9137 0.5736 0.2897 0.055 Uiso 1 1 calc R . .
H53B H 0.8859 0.6538 0.3386 0.055 Uiso 1 1 calc R . .
H53C H 0.9239 0.6525 0.2621 0.055 Uiso 1 1 calc R . .
C54 C 0.7129(4) 0.5188(2) 0.1442(2) 0.026 Uani 1 1 d . . .
C55 C 0.5896(4) 0.4698(3) 0.0902(2) 0.037 Uani 1 1 d . . .
H55 H 0.5191 0.4739 0.1059 0.045 Uiso 1 1 calc R . .
C56 C 0.5656(5) 0.4143(3) 0.0132(3) 0.051 Uani 1 1 d . . .
H56 H 0.4797 0.3808 -0.0232 0.061 Uiso 1 1 calc R . .
C57 C 0.6678(6) 0.4084(3) -0.0100(3) 0.054 Uani 1 1 d . . .
H57 H 0.6524 0.3707 -0.0625 0.065 Uiso 1 1 calc R . .
C58 C 0.7907(5) 0.4567(3) 0.0427(3) 0.052 Uani 1 1 d . . .
H58 H 0.8607 0.4529 0.0264 0.063 Uiso 1 1 calc R . .
C59 C 0.8148(4) 0.5114(3) 0.1198(3) 0.038 Uani 1 1 d . . .
H59 H 0.9012 0.5441 0.1562 0.046 Uiso 1 1 calc R . .
C60 C 0.4129(3) 0.5536(2) 0.36571(19) 0.017 Uani 1 1 d . . .
C61 C 0.4980(4) 0.6225(2) 0.4487(2) 0.029 Uani 1 1 d . . .
H61A H 0.5470 0.5985 0.4842 0.043 Uiso 1 1 calc R . .
H61B H 0.4436 0.6469 0.4733 0.043 Uiso 1 1 calc R . .
H61C H 0.5581 0.6663 0.4419 0.043 Uiso 1 1 calc R . .
C62 C 0.3181(3) 0.4873(2) 0.3792(2) 0.025 Uani 1 1 d . . .
H62A H 0.2700 0.4385 0.3282 0.037 Uiso 1 1 calc R . .
H62B H 0.2575 0.5115 0.3968 0.037 Uiso 1 1 calc R . .
H62C H 0.3666 0.4697 0.4212 0.037 Uiso 1 1 calc R . .
C63 C 0.3333(3) 0.5867(2) 0.3078(2) 0.025 Uani 1 1 d . . .
C64 C 0.3165(4) 0.6648(2) 0.3352(3) 0.036 Uani 1 1 d . . .
H64 H 0.3594 0.7001 0.3911 0.043 Uiso 1 1 calc R . .
C65 C 0.2380(4) 0.6909(3) 0.2814(3) 0.046 Uani 1 1 d . . .
H65 H 0.2289 0.7444 0.3013 0.055 Uiso 1 1 calc R . .
C66 C 0.1741(4) 0.6430(3) 0.2019(3) 0.045 Uani 1 1 d . . .
H66 H 0.1192 0.6619 0.1665 0.054 Uiso 1 1 calc R . .
C67 C 0.1892(4) 0.5660(3) 0.1723(3) 0.049 Uani 1 1 d . . .
H67 H 0.1468 0.5320 0.1160 0.059 Uiso 1 1 calc R . .
C68 C 0.2682(4) 0.5384(3) 0.2265(2) 0.036 Uani 1 1 d . . .
H68 H 0.2766 0.4847 0.2062 0.043 Uiso 1 1 calc R . .
C69 C 0.5393(5) 0.8161(3) 0.2694(3) 0.050 Uani 1 1 d D . .
H69 H 0.5132 0.7949 0.3059 0.060 Uiso 1 1 calc R . .
C70 C 0.6670(5) 0.8613(3) 0.2910(4) 0.057 Uani 1 1 d . . .
H70 H 0.7294 0.8714 0.3428 0.068 Uiso 1 1 calc R . .
C71 C 0.7031(5) 0.8908(3) 0.2396(4) 0.059 Uani 1 1 d . . .
H71 H 0.7912 0.9220 0.2553 0.071 Uiso 1 1 calc R . .
C72 C 0.6165(6) 0.8770(4) 0.1656(4) 0.075 Uani 1 1 d . . .
H72 H 0.6442 0.8974 0.1291 0.090 Uiso 1 1 calc R . .
C73 C 0.4890(6) 0.8337(4) 0.1428(4) 0.076 Uani 1 1 d . . .
H73 H 0.4275 0.8255 0.0914 0.092 Uiso 1 1 calc R . .
C74 C 0.4508(5) 0.8024(3) 0.1942(3) 0.055 Uani 1 1 d D . .
H74 H 0.3627 0.7710 0.1782 0.066 Uiso 1 1 calc R . .
C75 C 0.6075(7) 0.0695(5) 0.5333(5) 0.098 Uani 1 1 d . . .
H75 H 0.6819 0.1183 0.5612 0.118 Uiso 1 1 calc R . .
C76 C 0.4883(7) 0.0758(5) 0.5028(5) 0.098 Uani 1 1 d . . .
H76 H 0.4796 0.1275 0.4997 0.118 Uiso 1 1 calc R . .
C77 C 0.3816(7) 0.0081(4) 0.4767(4) 0.079 Uani 1 1 d . . .
H77 H 0.2989 0.0149 0.4654 0.095 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.759(2) . ?
Al1 C2 1.939(4) . ?
Al1 C1 1.944(4) . ?
Al1 N1 1.996(3) . ?
Al2 O2 1.772(3) . ?
Al2 C3 1.952(4) . ?
Al2 C4 1.956(4) . ?
Al2 N2 1.968(3) . ?
N1 C11 1.293(4) . ?
N1 C12 1.447(5) . ?
N2 C24 1.301(4) . ?
N2 C23 1.450(4) . ?
O1 C5 1.310(4) . ?
O2 C30 1.312(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.407(4) . ?
C5 C6 1.428(4) . ?
C6 C7 1.372(5) . ?
C6 C51 1.530(5) . ?
C7 C8 1.412(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.362(5) . ?
C8 C60 1.535(4) . ?
C9 C10 1.421(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(5) . ?
C11 H11 0.9500 . ?
C12 C17 1.391(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.366(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(5) . ?
C16 C50 1.522(6) . ?
C17 C18 1.509(5) . ?
C18 C23 1.388(5) . ?
C18 C19 1.413(4) . ?
C19 C20 1.399(5) . ?
C19 C49 1.505(5) . ?
C20 C21 1.361(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(6) . ?
C22 H22 0.9500 . ?
C24 C25 1.434(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(5) . ?
C25 C30 1.413(5) . ?
C26 C27 1.380(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(5) . ?
C27 C40 1.538(5) . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.422(4) . ?
C29 C31 1.538(5) . ?
C31 C34 1.530(5) . ?
C31 C33 1.541(5) . ?
C31 C32 1.553(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C39 1.384(5) . ?
C34 C35 1.386(5) . ?
C35 C36 1.387(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.352(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.524(5) . ?
C40 C43 1.531(5) . ?
C40 C42 1.536(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.387(5) . ?
C43 C48 1.389(5) . ?
C44 C45 1.400(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.374(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.340(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C53 1.529(5) . ?
C51 C54 1.531(5) . ?
C51 C52 1.545(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.373(6) . ?
C54 C59 1.395(5) . ?
C55 C56 1.390(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.381(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.362(7) . ?
C57 H57 0.9500 . ?
C58 C59 1.385(6) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C63 1.521(5) . ?
C60 C61 1.525(5) . ?
C60 C62 1.544(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.371(5) . ?
C63 C64 1.400(5) . ?
C64 C65 1.382(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.343(7) . ?
C65 H65 0.9500 . ?
C66 C67 1.380(6) . ?
C66 H66 0.9500 . ?
C67 C68 1.407(6) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.373(6) . ?
C69 C70 1.381(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.329(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.348(8) . ?
C71 H71 0.9500 . ?
C72 C73 1.368(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.356(8) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.358(9) . ?
C75 C77 1.361(9) 2_656 ?
C75 H75 0.9500 . ?
C76 C77 1.357(9) . ?
C76 H76 0.9500 . ?
C77 C75 1.361(9) 2_656 ?
C77 H77 0.9500 . ?

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
_geom_angle_publ_flag
O1 Al1 C2 105.12(15) . . ?
O1 Al1 C1 116.21(17) . . ?
C2 Al1 C1 117.19(19) . . ?
O1 Al1 N1 93.55(11) . . ?
C2 Al1 N1 118.22(16) . . ?
C1 Al1 N1 104.57(16) . . ?
O2 Al2 C3 111.64(16) . . ?
O2 Al2 C4 110.38(15) . . ?
C3 Al2 C4 120.44(18) . . ?
O2 Al2 N2 92.93(12) . . ?
C3 Al2 N2 109.51(15) . . ?
C4 Al2 N2 108.40(16) . . ?
C11 N1 C12 114.3(3) . . ?
C11 N1 Al1 119.4(2) . . ?
C12 N1 Al1 123.7(2) . . ?
C24 N2 C23 120.1(3) . . ?
C24 N2 Al2 120.0(2) . . ?
C23 N2 Al2 119.8(2) . . ?
C5 O1 Al1 132.7(2) . . ?
C30 O2 Al2 125.3(2) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al2 C3 H3A 109.5 . . ?
Al2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al2 C4 H4A 109.5 . . ?
Al2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Al2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 C10 120.9(3) . . ?
O1 C5 C6 120.2(3) . . ?
C10 C5 C6 118.9(3) . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 C51 123.2(3) . . ?
C5 C6 C51 118.6(3) . . ?
C6 C7 C8 123.6(3) . . ?
C6 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 C60 122.3(3) . . ?
C7 C8 C60 119.5(3) . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C9 120.3(3) . . ?
C5 C10 C11 122.3(3) . . ?
C9 C10 C11 117.5(3) . . ?
N1 C11 C10 128.3(3) . . ?
N1 C11 H11 115.8 . . ?
C10 C11 H11 115.8 . . ?
C17 C12 C13 121.1(4) . . ?
C17 C12 N1 121.7(3) . . ?
C13 C12 N1 117.1(4) . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 C50 121.7(3) . . ?
C15 C16 C50 118.9(3) . . ?
C16 C17 C12 118.9(3) . . ?
C16 C17 C18 120.8(3) . . ?
C12 C17 C18 120.3(3) . . ?
C23 C18 C19 117.9(3) . . ?
C23 C18 C17 122.5(3) . . ?
C19 C18 C17 119.5(3) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 C49 118.8(3) . . ?
C18 C19 C49 122.1(3) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C18 C23 C22 122.0(3) . . ?
C18 C23 N2 123.2(3) . . ?
C22 C23 N2 114.6(3) . . ?
N2 C24 C25 124.3(3) . . ?
N2 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C26 C25 C30 121.0(3) . . ?
C26 C25 C24 115.1(3) . . ?
C30 C25 C24 123.8(3) . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 116.9(3) . . ?
C26 C27 C40 119.5(3) . . ?
C28 C27 C40 123.6(3) . . ?
C29 C28 C27 124.9(3) . . ?
C29 C28 H28 117.5 . . ?
C27 C28 H28 117.5 . . ?
C28 C29 C30 117.6(3) . . ?
C28 C29 C31 121.6(3) . . ?
C30 C29 C31 120.8(3) . . ?
O2 C30 C25 120.1(3) . . ?
O2 C30 C29 121.4(3) . . ?
C25 C30 C29 118.5(3) . . ?
C34 C31 C29 111.1(3) . . ?
C34 C31 C33 110.8(3) . . ?
C29 C31 C33 108.9(3) . . ?
C34 C31 C32 108.6(3) . . ?
C29 C31 C32 110.4(3) . . ?
C33 C31 C32 106.9(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 117.2(4) . . ?
C39 C34 C31 121.9(3) . . ?
C35 C34 C31 120.8(3) . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.6(4) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C39 119.0(5) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C34 C39 C38 121.8(4) . . ?
C34 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C41 C40 C43 111.3(3) . . ?
C41 C40 C42 106.9(3) . . ?
C43 C40 C42 109.9(3) . . ?
C41 C40 C27 108.3(3) . . ?
C43 C40 C27 110.9(3) . . ?
C42 C40 C27 109.5(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 117.8(4) . . ?
C44 C43 C40 120.5(3) . . ?
C48 C43 C40 121.6(3) . . ?
C43 C44 C45 119.8(5) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.2(5) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 120.5(5) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 121.4(4) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C19 C49 H49A 109.5 . . ?
C19 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C19 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C16 C50 H50A 109.5 . . ?
C16 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C16 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 C51 C6 109.5(3) . . ?
C53 C51 C54 112.4(3) . . ?
C6 C51 C54 109.1(3) . . ?
C53 C51 C52 107.6(3) . . ?
C6 C51 C52 111.2(3) . . ?
C54 C51 C52 107.0(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 118.1(4) . . ?
C55 C54 C51 119.7(3) . . ?
C59 C54 C51 122.2(4) . . ?
C54 C55 C56 121.5(4) . . ?
C54 C55 H55 119.2 . . ?
C56 C55 H55 119.2 . . ?
C57 C56 C55 119.5(5) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C58 C57 C56 119.7(4) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C59 120.9(5) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 H58 119.6 . . ?
C58 C59 C54 120.3(4) . . ?
C58 C59 H59 119.9 . . ?
C54 C59 H59 119.9 . . ?
C63 C60 C61 112.1(3) . . ?
C63 C60 C8 110.9(3) . . ?
C61 C60 C8 107.4(3) . . ?
C63 C60 C62 107.7(3) . . ?
C61 C60 C62 107.6(3) . . ?
C8 C60 C62 111.1(3) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 117.0(4) . . ?
C68 C63 C60 120.8(3) . . ?
C64 C63 C60 122.1(3) . . ?
C65 C64 C63 120.5(4) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C66 C65 C64 122.1(4) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C65 C66 C67 119.3(4) . . ?
C65 C66 H66 120.4 . . ?
C67 C66 H66 120.4 . . ?
C66 C67 C68 119.2(4) . . ?
C66 C67 H67 120.4 . . ?
C68 C67 H67 120.4 . . ?
C63 C68 C67 121.9(4) . . ?
C63 C68 H68 119.0 . . ?
C67 C68 H68 119.0 . . ?
C74 C69 C70 118.9(5) . . ?
C74 C69 H69 120.6 . . ?
C70 C69 H69 120.6 . . ?
C71 C70 C69 120.3(6) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 120.9(5) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C71 C72 C73 120.2(5) . . ?
C71 C72 H72 119.9 . . ?
C73 C72 H72 119.9 . . ?
C74 C73 C72 119.6(6) . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C73 C74 C69 120.1(5) . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C76 C75 C77 118.8(7) . 2_656 ?
C76 C75 H75 120.6 . . ?
C77 C75 H75 120.6 2_656 . ?
C77 C76 C75 119.9(7) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C75 120.2(7) . 2_656 ?
C76 C77 H77 119.9 . . ?
C75 C77 H77 119.9 2_656 . ?

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
_geom_torsion_publ_flag
O1 Al1 N1 C11 16.7(3) . . . . ?
C2 Al1 N1 C11 126.0(3) . . . . ?
C1 Al1 N1 C11 -101.5(3) . . . . ?
O1 Al1 N1 C12 177.7(3) . . . . ?
C2 Al1 N1 C12 -73.0(3) . . . . ?
C1 Al1 N1 C12 59.5(3) . . . . ?
O2 Al2 N2 C24 -28.5(3) . . . . ?
C3 Al2 N2 C24 -142.7(3) . . . . ?
C4 Al2 N2 C24 84.1(3) . . . . ?
O2 Al2 N2 C23 155.2(3) . . . . ?
C3 Al2 N2 C23 41.0(3) . . . . ?
C4 Al2 N2 C23 -92.2(3) . . . . ?
C2 Al1 O1 C5 -137.2(3) . . . . ?
C1 Al1 O1 C5 91.5(3) . . . . ?
N1 Al1 O1 C5 -16.7(3) . . . . ?
C3 Al2 O2 C30 153.9(3) . . . . ?
C4 Al2 O2 C30 -69.3(3) . . . . ?
N2 Al2 O2 C30 41.5(3) . . . . ?
Al1 O1 C5 C10 11.3(5) . . . . ?
Al1 O1 C5 C6 -168.1(2) . . . . ?
O1 C5 C6 C7 -179.0(3) . . . . ?
C10 C5 C6 C7 1.6(5) . . . . ?
O1 C5 C6 C51 0.9(5) . . . . ?
C10 C5 C6 C51 -178.4(3) . . . . ?
C5 C6 C7 C8 -1.1(5) . . . . ?
C51 C6 C7 C8 179.0(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C6 C7 C8 C60 176.8(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C60 C8 C9 C10 -176.0(3) . . . . ?
O1 C5 C10 C9 179.6(3) . . . . ?
C6 C5 C10 C9 -1.0(5) . . . . ?
O1 C5 C10 C11 -1.0(5) . . . . ?
C6 C5 C10 C11 178.4(3) . . . . ?
C8 C9 C10 C5 -0.2(5) . . . . ?
C8 C9 C10 C11 -179.7(3) . . . . ?
C12 N1 C11 C10 -177.0(3) . . . . ?
Al1 N1 C11 C10 -14.3(5) . . . . ?
C5 C10 C11 N1 4.6(5) . . . . ?
C9 C10 C11 N1 -176.0(3) . . . . ?
C11 N1 C12 C17 -116.5(4) . . . . ?
Al1 N1 C12 C17 81.6(4) . . . . ?
C11 N1 C12 C13 61.1(4) . . . . ?
Al1 N1 C12 C13 -100.7(4) . . . . ?
C17 C12 C13 C14 0.7(6) . . . . ?
N1 C12 C13 C14 -176.9(3) . . . . ?
C12 C13 C14 C15 1.6(6) . . . . ?
C13 C14 C15 C16 -2.8(6) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C14 C15 C16 C50 178.5(4) . . . . ?
C15 C16 C17 C12 0.8(5) . . . . ?
C50 C16 C17 C12 -176.0(4) . . . . ?
C15 C16 C17 C18 179.3(3) . . . . ?
C50 C16 C17 C18 2.5(5) . . . . ?
C13 C12 C17 C16 -2.0(5) . . . . ?
N1 C12 C17 C16 175.6(3) . . . . ?
C13 C12 C17 C18 179.5(3) . . . . ?
N1 C12 C17 C18 -2.9(5) . . . . ?
C16 C17 C18 C23 68.8(5) . . . . ?
C12 C17 C18 C23 -112.8(4) . . . . ?
C16 C17 C18 C19 -108.5(4) . . . . ?
C12 C17 C18 C19 70.0(4) . . . . ?
C23 C18 C19 C20 4.1(5) . . . . ?
C17 C18 C19 C20 -178.5(3) . . . . ?
C23 C18 C19 C49 -172.7(4) . . . . ?
C17 C18 C19 C49 4.6(5) . . . . ?
C18 C19 C20 C21 -2.9(6) . . . . ?
C49 C19 C20 C21 174.0(4) . . . . ?
C19 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 1.3(6) . . . . ?
C19 C18 C23 C22 -2.8(6) . . . . ?
C17 C18 C23 C22 180.0(4) . . . . ?
C19 C18 C23 N2 172.7(3) . . . . ?
C17 C18 C23 N2 -4.5(6) . . . . ?
C21 C22 C23 C18 0.0(7) . . . . ?
C21 C22 C23 N2 -175.8(4) . . . . ?
C24 N2 C23 C18 48.3(5) . . . . ?
Al2 N2 C23 C18 -135.4(3) . . . . ?
C24 N2 C23 C22 -135.9(4) . . . . ?
Al2 N2 C23 C22 40.3(5) . . . . ?
C23 N2 C24 C25 -175.2(3) . . . . ?
Al2 N2 C24 C25 8.5(4) . . . . ?
N2 C24 C25 C26 -170.2(3) . . . . ?
N2 C24 C25 C30 11.6(5) . . . . ?
C30 C25 C26 C27 -1.7(5) . . . . ?
C24 C25 C26 C27 -179.9(3) . . . . ?
C25 C26 C27 C28 1.7(4) . . . . ?
C25 C26 C27 C40 -176.1(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
C40 C27 C28 C29 177.5(3) . . . . ?
C27 C28 C29 C30 -1.3(5) . . . . ?
C27 C28 C29 C31 179.4(3) . . . . ?
Al2 O2 C30 C25 -32.5(4) . . . . ?
Al2 O2 C30 C29 148.5(3) . . . . ?
C26 C25 C30 O2 -178.9(3) . . . . ?
C24 C25 C30 O2 -0.9(5) . . . . ?
C26 C25 C30 C29 0.1(5) . . . . ?
C24 C25 C30 C29 178.2(3) . . . . ?
C28 C29 C30 O2 -179.7(3) . . . . ?
C31 C29 C30 O2 -0.3(5) . . . . ?
C28 C29 C30 C25 1.3(4) . . . . ?
C31 C29 C30 C25 -179.3(3) . . . . ?
C28 C29 C31 C34 -3.1(4) . . . . ?
C30 C29 C31 C34 177.5(3) . . . . ?
C28 C29 C31 C33 119.2(3) . . . . ?
C30 C29 C31 C33 -60.1(4) . . . . ?
C28 C29 C31 C32 -123.8(3) . . . . ?
C30 C29 C31 C32 56.9(4) . . . . ?
C29 C31 C34 C39 103.4(4) . . . . ?
C33 C31 C34 C39 -17.8(5) . . . . ?
C32 C31 C34 C39 -135.0(4) . . . . ?
C29 C31 C34 C35 -74.5(4) . . . . ?
C33 C31 C34 C35 164.3(4) . . . . ?
C32 C31 C34 C35 47.1(5) . . . . ?
C39 C34 C35 C36 1.7(6) . . . . ?
C31 C34 C35 C36 179.7(4) . . . . ?
C34 C35 C36 C37 -2.2(7) . . . . ?
C35 C36 C37 C38 1.9(8) . . . . ?
C36 C37 C38 C39 -1.1(7) . . . . ?
C35 C34 C39 C38 -0.9(6) . . . . ?
C31 C34 C39 C38 -178.9(4) . . . . ?
C37 C38 C39 C34 0.7(7) . . . . ?
C26 C27 C40 C41 62.0(4) . . . . ?
C28 C27 C40 C41 -115.7(4) . . . . ?
C26 C27 C40 C43 -175.6(3) . . . . ?
C28 C27 C40 C43 6.7(4) . . . . ?
C26 C27 C40 C42 -54.2(4) . . . . ?
C28 C27 C40 C42 128.0(4) . . . . ?
C41 C40 C43 C44 -161.0(4) . . . . ?
C42 C40 C43 C44 -42.8(5) . . . . ?
C27 C40 C43 C44 78.4(4) . . . . ?
C41 C40 C43 C48 19.7(5) . . . . ?
C42 C40 C43 C48 137.9(4) . . . . ?
C27 C40 C43 C48 -100.9(4) . . . . ?
C48 C43 C44 C45 0.3(6) . . . . ?
C40 C43 C44 C45 -179.0(4) . . . . ?
C43 C44 C45 C46 0.8(7) . . . . ?
C44 C45 C46 C47 0.1(8) . . . . ?
C45 C46 C47 C48 -2.1(8) . . . . ?
C46 C47 C48 C43 3.2(7) . . . . ?
C44 C43 C48 C47 -2.3(6) . . . . ?
C40 C43 C48 C47 177.0(4) . . . . ?
C7 C6 C51 C53 110.5(4) . . . . ?
C5 C6 C51 C53 -69.5(4) . . . . ?
C7 C6 C51 C54 -126.2(4) . . . . ?
C5 C6 C51 C54 53.9(4) . . . . ?
C7 C6 C51 C52 -8.3(5) . . . . ?
C5 C6 C51 C52 171.7(3) . . . . ?
C53 C51 C54 C55 170.8(4) . . . . ?
C6 C51 C54 C55 49.2(5) . . . . ?
C52 C51 C54 C55 -71.2(4) . . . . ?
C53 C51 C54 C59 -9.4(5) . . . . ?
C6 C51 C54 C59 -131.0(4) . . . . ?
C52 C51 C54 C59 108.6(4) . . . . ?
C59 C54 C55 C56 -0.2(6) . . . . ?
C51 C54 C55 C56 179.5(4) . . . . ?
C54 C55 C56 C57 -0.2(7) . . . . ?
C55 C56 C57 C58 0.0(7) . . . . ?
C56 C57 C58 C59 0.6(8) . . . . ?
C57 C58 C59 C54 -1.0(7) . . . . ?
C55 C54 C59 C58 0.8(6) . . . . ?
C51 C54 C59 C58 -178.9(4) . . . . ?
C9 C8 C60 C63 -138.4(3) . . . . ?
C7 C8 C60 C63 44.8(4) . . . . ?
C9 C8 C60 C61 98.8(4) . . . . ?
C7 C8 C60 C61 -78.0(4) . . . . ?
C9 C8 C60 C62 -18.6(4) . . . . ?
C7 C8 C60 C62 164.6(3) . . . . ?
C61 C60 C63 C68 168.6(3) . . . . ?
C8 C60 C63 C68 48.5(4) . . . . ?
C62 C60 C63 C68 -73.2(4) . . . . ?
C61 C60 C63 C64 -15.4(4) . . . . ?
C8 C60 C63 C64 -135.4(3) . . . . ?
C62 C60 C63 C64 102.8(4) . . . . ?
C68 C63 C64 C65 -0.4(6) . . . . ?
C60 C63 C64 C65 -176.6(4) . . . . ?
C63 C64 C65 C66 0.8(6) . . . . ?
C64 C65 C66 C67 -1.5(7) . . . . ?
C65 C66 C67 C68 1.9(7) . . . . ?
C64 C63 C68 C67 0.9(6) . . . . ?
C60 C63 C68 C67 177.1(4) . . . . ?
C66 C67 C68 C63 -1.6(7) . . . . ?
C74 C69 C70 C71 -0.1(7) . . . . ?
C69 C70 C71 C72 -0.3(8) . . . . ?
C70 C71 C72 C73 1.4(9) . . . . ?
C71 C72 C73 C74 -2.1(10) . . . . ?
C72 C73 C74 C69 1.7(9) . . . . ?
C70 C69 C74 C73 -0.6(8) . . . . ?
C77 C75 C76 C77 12.1(13) 2_656 . . . ?
C75 C76 C77 C75 -12.3(13) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.273
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.112
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm14165_0m
_database_code_depnum_ccdc_archive 'CCDC 1014459'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H49 Al N2 O3'
_chemical_formula_weight         644.80

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.753(3)
_cell_length_b                   12.0799(10)
_cell_length_c                   21.3364(19)
_cell_angle_alpha                90
_cell_angle_beta                 104.425(2)
_cell_angle_gamma                90
_cell_volume                     7426.9(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2559
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      21.56

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_F_000             2768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37343
_diffrn_reflns_av_unetI/netI     0.1151
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.828
_diffrn_reflns_theta_max         30.629
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11416
_reflns_number_gt                5515
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11416
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1505
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Al1 Al 0.14207(2) 0.60181(4) 0.36041(3) 0.02441(15) Uani 1 1 d . . . . .
N1 N 0.14881(5) 0.55134(12) 0.27498(8) 0.0233(4) Uani 1 1 d . . . . .
N2 N 0.19548(6) 0.71085(12) 0.36028(8) 0.0258(4) Uani 1 1 d . . . . .
O1 O 0.09298(5) 0.50729(10) 0.35105(6) 0.0258(3) Uani 1 1 d . . . . .
O2 O 0.10627(5) 0.71675(10) 0.36539(7) 0.0284(3) Uani 1 1 d . . . . .
O3 O 0.17952(5) 0.54651(11) 0.42758(7) 0.0367(4) Uani 1 1 d . . . . .
C1 C 0.08845(6) 0.40617(15) 0.32793(9) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.05494(7) 0.33180(15) 0.34242(9) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.05356(7) 0.22612(15) 0.31757(10) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.0323 0.1754 0.3286 0.032 Uiso 1 1 calc R U . . .
C4 C 0.08102(7) 0.18731(15) 0.27733(10) 0.0267(4) Uani 1 1 d . . . . .
C5 C 0.11042(7) 0.26102(15) 0.26037(10) 0.0257(4) Uani 1 1 d . . . . .
H5 H 0.1286 0.2384 0.2318 0.031 Uiso 1 1 calc R U . . .
C6 C 0.11455(7) 0.37071(14) 0.28440(9) 0.0235(4) Uani 1 1 d . . . . .
C7 C 0.13843(6) 0.45015(15) 0.25543(10) 0.0245(4) Uani 1 1 d . . . . .
H7 H 0.1477 0.4271 0.2180 0.029 Uiso 1 1 calc R U . . .
C8 C 0.07595(8) 0.06973(15) 0.25293(11) 0.0350(5) Uani 1 1 d . . . . .
H8A H 0.0905 0.0623 0.2166 0.053 Uiso 1 1 calc R U . . .
H8B H 0.0429 0.0509 0.2384 0.053 Uiso 1 1 calc R U . . .
H8C H 0.0912 0.0195 0.2879 0.053 Uiso 1 1 calc R U . . .
C9 C 0.02149(7) 0.37064(16) 0.38200(10) 0.0276(5) Uani 1 1 d . . . . .
C10 C -0.00821(7) 0.46579(17) 0.34622(11) 0.0364(5) Uani 1 1 d . . . . .
H10A H 0.0120 0.5267 0.3401 0.055 Uiso 1 1 calc R U . . .
H10B H -0.0293 0.4918 0.3718 0.055 Uiso 1 1 calc R U . . .
H10C H -0.0263 0.4397 0.3040 0.055 Uiso 1 1 calc R U . . .
C11 C 0.04765(7) 0.40822(16) 0.45013(10) 0.0321(5) Uani 1 1 d . . . . .
H11A H 0.0662 0.3466 0.4728 0.048 Uiso 1 1 calc R U . . .
H11B H 0.0253 0.4317 0.4743 0.048 Uiso 1 1 calc R U . . .
H11C H 0.0681 0.4703 0.4467 0.048 Uiso 1 1 calc R U . . .
C12 C -0.01170(8) 0.27749(17) 0.39061(11) 0.0383(5) Uani 1 1 d . . . . .
H12A H -0.0293 0.2516 0.3480 0.057 Uiso 1 1 calc R U . . .
H12B H -0.0332 0.3056 0.4150 0.057 Uiso 1 1 calc R U . . .
H12C H 0.0063 0.2159 0.4143 0.057 Uiso 1 1 calc R U . . .
C13 C 0.16104(7) 0.62362(14) 0.22817(10) 0.0242(4) Uani 1 1 d . . . . .
C14 C 0.12576(7) 0.65440(16) 0.17522(10) 0.0311(5) Uani 1 1 d . . . . .
H14 H 0.0953 0.6256 0.1700 0.037 Uiso 1 1 calc R U . . .
C15 C 0.13510(8) 0.72684(17) 0.13030(11) 0.0364(5) Uani 1 1 d . . . . .
H15 H 0.1112 0.7470 0.0935 0.044 Uiso 1 1 calc R U . . .
C16 C 0.17907(8) 0.77014(16) 0.13868(11) 0.0337(5) Uani 1 1 d . . . . .
H16 H 0.1851 0.8211 0.1078 0.040 Uiso 1 1 calc R U . . .
C17 C 0.21482(7) 0.74049(16) 0.19158(10) 0.0285(5) Uani 1 1 d . . . . .
C18 C 0.20610(7) 0.66462(15) 0.23695(9) 0.0236(4) Uani 1 1 d . . . . .
C19 C 0.24338(7) 0.63250(15) 0.29439(10) 0.0258(4) Uani 1 1 d . . . . .
C20 C 0.28380(7) 0.57660(16) 0.29012(11) 0.0309(5) Uani 1 1 d . . . . .
C21 C 0.31909(8) 0.56130(17) 0.34628(12) 0.0376(5) Uani 1 1 d . . . . .
H21 H 0.3467 0.5242 0.3436 0.045 Uiso 1 1 calc R U . . .
C22 C 0.31480(8) 0.59869(18) 0.40551(12) 0.0391(5) Uani 1 1 d . . . . .
H22 H 0.3397 0.5896 0.4429 0.047 Uiso 1 1 calc R U . . .
C23 C 0.27433(7) 0.64933(17) 0.41062(11) 0.0349(5) Uani 1 1 d . . . . .
H23 H 0.2708 0.6733 0.4515 0.042 Uiso 1 1 calc R U . . .
C24 C 0.23898(7) 0.66476(15) 0.35538(10) 0.0270(4) Uani 1 1 d . . . . .
C25 C 0.28969(8) 0.52933(18) 0.22731(11) 0.0388(5) Uani 1 1 d . . . . .
H25A H 0.3113 0.5756 0.2109 0.058 Uiso 1 1 calc R U . . .
H25B H 0.2596 0.5277 0.1956 0.058 Uiso 1 1 calc R U . . .
H25C H 0.3020 0.4539 0.2346 0.058 Uiso 1 1 calc R U . . .
C26 C 0.26158(7) 0.79462(18) 0.19941(12) 0.0390(6) Uani 1 1 d . . . . .
H26A H 0.2808 0.7492 0.1782 0.058 Uiso 1 1 calc R U . . .
H26B H 0.2769 0.8015 0.2456 0.058 Uiso 1 1 calc R U . . .
H26C H 0.2575 0.8683 0.1796 0.058 Uiso 1 1 calc R U . . .
C27 C 0.19578(7) 0.81245(15) 0.37942(9) 0.0283(5) Uani 1 1 d . . . . .
H27 H 0.2241 0.8522 0.3850 0.034 Uiso 1 1 calc R U . . .
C28 C 0.15737(7) 0.87032(15) 0.39287(10) 0.0276(5) Uani 1 1 d . . . . .
C29 C 0.16491(8) 0.97990(16) 0.41487(10) 0.0335(5) Uani 1 1 d . . . . .
H29 H 0.1943 1.0132 0.4177 0.040 Uiso 1 1 calc R U . . .
C30 C 0.13117(8) 1.03968(16) 0.43228(10) 0.0346(5) Uani 1 1 d . . . . .
C31 C 0.08875(8) 0.98735(16) 0.42790(10) 0.0341(5) Uani 1 1 d . . . . .
H31 H 0.0653 1.0282 0.4408 0.041 Uiso 1 1 calc R U . . .
C32 C 0.07824(8) 0.87975(15) 0.40604(10) 0.0303(5) Uani 1 1 d . . . . .
C33 C 0.11398(7) 0.81963(15) 0.38734(9) 0.0265(4) Uani 1 1 d . . . . .
C34 C 0.03142(8) 0.82625(17) 0.40314(11) 0.0382(6) Uani 1 1 d . . . . .
C35 C 0.00706(8) 0.79737(18) 0.33331(12) 0.0456(6) Uani 1 1 d . . . . .
H35A H 0.0019 0.8651 0.3072 0.068 Uiso 1 1 calc R U . . .
H35B H -0.0229 0.7623 0.3320 0.068 Uiso 1 1 calc R U . . .
H35C H 0.0264 0.7462 0.3159 0.068 Uiso 1 1 calc R U . . .
C36 C 0.03821(10) 0.72174(19) 0.44542(13) 0.0543(7) Uani 1 1 d . . . . .
H36A H 0.0568 0.6678 0.4285 0.081 Uiso 1 1 calc R U . . .
H36B H 0.0079 0.6895 0.4449 0.081 Uiso 1 1 calc R U . . .
H36C H 0.0543 0.7412 0.4899 0.081 Uiso 1 1 calc R U . . .
C37 C -0.00076(10) 0.9040(2) 0.42909(16) 0.0641(8) Uani 1 1 d . . . . .
H37A H 0.0142 0.9245 0.4739 0.096 Uiso 1 1 calc R U . . .
H37B H -0.0301 0.8661 0.4276 0.096 Uiso 1 1 calc R U . . .
H37C H -0.0068 0.9708 0.4023 0.096 Uiso 1 1 calc R U . . .
C38 C 0.13965(9) 1.15735(17) 0.45655(12) 0.0495(7) Uani 1 1 d . . . . .
H38A H 0.1707 1.1630 0.4858 0.074 Uiso 1 1 calc R U . . .
H38B H 0.1164 1.1779 0.4799 0.074 Uiso 1 1 calc R U . . .
H38C H 0.1374 1.2074 0.4198 0.074 Uiso 1 1 calc R U . . .
C39 C 0.17712(8) 0.46478(16) 0.47295(11) 0.0351(5) Uani 1 1 d . . . . .
H39 H 0.1488 0.4185 0.4559 0.042 Uiso 1 1 calc R U . . .
C40 C 0.21979(9) 0.39227(19) 0.48241(14) 0.0567(8) Uani 1 1 d . . . . .
H40A H 0.2187 0.3510 0.4425 0.085 Uiso 1 1 calc R U . . .
H40B H 0.2206 0.3401 0.5179 0.085 Uiso 1 1 calc R U . . .
H40C H 0.2477 0.4387 0.4930 0.085 Uiso 1 1 calc R U . . .
C41 C 0.17369(11) 0.5190(2) 0.53565(12) 0.0602(8) Uani 1 1 d . . . . .
H41A H 0.2011 0.5653 0.5523 0.090 Uiso 1 1 calc R U . . .
H41B H 0.1720 0.4616 0.5675 0.090 Uiso 1 1 calc R U . . .
H41C H 0.1457 0.5649 0.5277 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.7164(15) . ?
Al1 O2 1.7692(14) . ?
Al1 O1 1.8253(14) . ?
Al1 N1 1.9790(17) . ?
Al1 N2 2.0646(17) . ?
N1 C7 1.304(2) . ?
N1 C13 1.440(2) . ?
N2 C27 1.293(2) . ?
N2 C24 1.436(2) . ?
O1 C1 1.312(2) . ?
O2 C33 1.328(2) . ?
O3 C39 1.397(2) . ?
C1 C6 1.417(3) . ?
C1 C2 1.432(3) . ?
C2 C3 1.379(3) . ?
C2 C9 1.531(3) . ?
C3 C4 1.405(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.359(3) . ?
C4 C8 1.507(3) . ?
C5 C6 1.415(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.424(3) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.533(3) . ?
C9 C11 1.537(3) . ?
C9 C12 1.538(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.388(3) . ?
C13 C18 1.397(3) . ?
C14 C15 1.376(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(3) . ?
C17 C26 1.509(3) . ?
C18 C19 1.485(3) . ?
C19 C24 1.395(3) . ?
C19 C20 1.402(3) . ?
C20 C21 1.395(3) . ?
C20 C25 1.507(3) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.429(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(3) . ?
C28 C33 1.407(3) . ?
C29 C30 1.361(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(3) . ?
C30 C38 1.512(3) . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.424(3) . ?
C32 C34 1.523(3) . ?
C34 C35 1.526(3) . ?
C34 C36 1.536(3) . ?
C34 C37 1.539(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.514(3) . ?
C39 C41 1.516(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?

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
_geom_angle_publ_flag
O3 Al1 O2 122.04(8) . . ?
O3 Al1 O1 100.56(7) . . ?
O2 Al1 O1 91.16(6) . . ?
O3 Al1 N1 117.09(8) . . ?
O2 Al1 N1 119.86(7) . . ?
O1 Al1 N1 88.19(6) . . ?
O3 Al1 N2 84.81(7) . . ?
O2 Al1 N2 88.54(6) . . ?
O1 Al1 N2 173.80(7) . . ?
N1 Al1 N2 86.59(7) . . ?
C7 N1 C13 115.29(16) . . ?
C7 N1 Al1 120.88(13) . . ?
C13 N1 Al1 123.58(12) . . ?
C27 N2 C24 117.10(17) . . ?
C27 N2 Al1 123.36(14) . . ?
C24 N2 Al1 117.42(12) . . ?
C1 O1 Al1 128.92(12) . . ?
C33 O2 Al1 134.59(13) . . ?
C39 O3 Al1 135.97(13) . . ?
O1 C1 C6 120.41(16) . . ?
O1 C1 C2 121.00(17) . . ?
C6 C1 C2 118.46(16) . . ?
C3 C2 C1 116.97(18) . . ?
C3 C2 C9 122.32(17) . . ?
C1 C2 C9 120.68(16) . . ?
C2 C3 C4 125.28(18) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C5 C4 C3 117.06(17) . . ?
C5 C4 C8 122.77(19) . . ?
C3 C4 C8 120.14(18) . . ?
C4 C5 C6 121.38(19) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.54(17) . . ?
C5 C6 C7 118.79(18) . . ?
C1 C6 C7 119.67(16) . . ?
N1 C7 C6 126.67(18) . . ?
N1 C7 H7 116.7 . . ?
C6 C7 H7 116.7 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 C10 109.18(16) . . ?
C2 C9 C11 111.51(16) . . ?
C10 C9 C11 110.06(16) . . ?
C2 C9 C12 111.52(16) . . ?
C10 C9 C12 107.49(17) . . ?
C11 C9 C12 106.98(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 121.33(18) . . ?
C14 C13 N1 117.17(17) . . ?
C18 C13 N1 121.45(17) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 121.1(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.51(19) . . ?
C16 C17 C26 118.42(19) . . ?
C18 C17 C26 122.04(19) . . ?
C13 C18 C17 118.36(18) . . ?
C13 C18 C19 120.82(17) . . ?
C17 C18 C19 120.76(17) . . ?
C24 C19 C20 118.45(19) . . ?
C24 C19 C18 118.19(18) . . ?
C20 C19 C18 123.27(19) . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 C25 118.97(19) . . ?
C19 C20 C25 122.16(19) . . ?
C22 C21 C20 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.1(2) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C23 C24 C19 121.93(19) . . ?
C23 C24 N2 119.88(19) . . ?
C19 C24 N2 118.14(18) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 C26 H26A 109.5 . . ?
C17 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C17 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 125.81(19) . . ?
N2 C27 H27 117.1 . . ?
C28 C27 H27 117.1 . . ?
C29 C28 C33 120.35(19) . . ?
C29 C28 C27 117.35(19) . . ?
C33 C28 C27 122.24(17) . . ?
C30 C29 C28 121.6(2) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 117.27(19) . . ?
C29 C30 C38 121.4(2) . . ?
C31 C30 C38 121.4(2) . . ?
C32 C31 C30 124.8(2) . . ?
C32 C31 H31 117.6 . . ?
C30 C31 H31 117.6 . . ?
C31 C32 C33 116.7(2) . . ?
C31 C32 C34 122.52(19) . . ?
C33 C32 C34 120.75(17) . . ?
O2 C33 C28 120.74(18) . . ?
O2 C33 C32 120.04(18) . . ?
C28 C33 C32 119.21(17) . . ?
C32 C34 C35 110.12(18) . . ?
C32 C34 C36 109.88(19) . . ?
C35 C34 C36 110.28(19) . . ?
C32 C34 C37 111.79(18) . . ?
C35 C34 C37 107.7(2) . . ?
C36 C34 C37 107.0(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C40 108.4(2) . . ?
O3 C39 C41 109.44(17) . . ?
C40 C39 C41 111.8(2) . . ?
O3 C39 H39 109.1 . . ?
C40 C39 H39 109.1 . . ?
C41 C39 H39 109.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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
_geom_torsion_publ_flag
O3 Al1 O1 C1 -76.46(17) . . . . ?
O2 Al1 O1 C1 160.61(16) . . . . ?
N1 Al1 O1 C1 40.77(16) . . . . ?
O3 Al1 O2 C33 57.8(2) . . . . ?
O1 Al1 O2 C33 161.00(18) . . . . ?
N1 Al1 O2 C33 -110.42(18) . . . . ?
N2 Al1 O2 C33 -25.19(18) . . . . ?
O2 Al1 O3 C39 89.6(2) . . . . ?
O1 Al1 O3 C39 -8.5(2) . . . . ?
N1 Al1 O3 C39 -101.9(2) . . . . ?
N2 Al1 O3 C39 174.6(2) . . . . ?
Al1 O1 C1 C6 -24.3(3) . . . . ?
Al1 O1 C1 C2 159.96(14) . . . . ?
O1 C1 C2 C3 -178.15(17) . . . . ?
C6 C1 C2 C3 6.1(3) . . . . ?
O1 C1 C2 C9 3.7(3) . . . . ?
C6 C1 C2 C9 -172.08(17) . . . . ?
C1 C2 C3 C4 -2.6(3) . . . . ?
C9 C2 C3 C4 175.48(18) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C2 C3 C4 C8 -179.58(19) . . . . ?
C3 C4 C5 C6 2.5(3) . . . . ?
C8 C4 C5 C6 -179.67(19) . . . . ?
C4 C5 C6 C1 1.0(3) . . . . ?
C4 C5 C6 C7 -167.52(19) . . . . ?
O1 C1 C6 C5 178.74(17) . . . . ?
C2 C1 C6 C5 -5.5(3) . . . . ?
O1 C1 C6 C7 -12.8(3) . . . . ?
C2 C1 C6 C7 162.99(17) . . . . ?
C13 N1 C7 C6 -163.26(19) . . . . ?
Al1 N1 C7 C6 11.3(3) . . . . ?
C5 C6 C7 N1 -173.65(18) . . . . ?
C1 C6 C7 N1 17.7(3) . . . . ?
C3 C2 C9 C10 -117.5(2) . . . . ?
C1 C2 C9 C10 60.5(2) . . . . ?
C3 C2 C9 C11 120.6(2) . . . . ?
C1 C2 C9 C11 -61.3(2) . . . . ?
C3 C2 C9 C12 1.1(3) . . . . ?
C1 C2 C9 C12 179.15(18) . . . . ?
C7 N1 C13 C14 70.0(2) . . . . ?
Al1 N1 C13 C14 -104.46(18) . . . . ?
C7 N1 C13 C18 -112.5(2) . . . . ?
Al1 N1 C13 C18 73.0(2) . . . . ?
C18 C13 C14 C15 -0.1(3) . . . . ?
N1 C13 C14 C15 177.44(18) . . . . ?
C13 C14 C15 C16 -1.3(3) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C15 C16 C17 C26 -177.4(2) . . . . ?
C14 C13 C18 C17 1.6(3) . . . . ?
N1 C13 C18 C17 -175.80(16) . . . . ?
C14 C13 C18 C19 178.98(18) . . . . ?
N1 C13 C18 C19 1.6(3) . . . . ?
C16 C17 C18 C13 -1.8(3) . . . . ?
C26 C17 C18 C13 176.01(18) . . . . ?
C16 C17 C18 C19 -179.17(18) . . . . ?
C26 C17 C18 C19 -1.4(3) . . . . ?
C13 C18 C19 C24 -64.3(2) . . . . ?
C17 C18 C19 C24 113.0(2) . . . . ?
C13 C18 C19 C20 119.1(2) . . . . ?
C17 C18 C19 C20 -63.6(3) . . . . ?
C24 C19 C20 C21 -3.8(3) . . . . ?
C18 C19 C20 C21 172.76(18) . . . . ?
C24 C19 C20 C25 174.19(18) . . . . ?
C18 C19 C20 C25 -9.3(3) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C25 C20 C21 C22 -177.3(2) . . . . ?
C20 C21 C22 C23 2.2(3) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C22 C23 C24 C19 -1.3(3) . . . . ?
C22 C23 C24 N2 176.01(18) . . . . ?
C20 C19 C24 C23 4.1(3) . . . . ?
C18 C19 C24 C23 -172.60(17) . . . . ?
C20 C19 C24 N2 -173.20(16) . . . . ?
C18 C19 C24 N2 10.1(3) . . . . ?
C27 N2 C24 C23 66.2(2) . . . . ?
Al1 N2 C24 C23 -97.90(18) . . . . ?
C27 N2 C24 C19 -116.5(2) . . . . ?
Al1 N2 C24 C19 79.47(19) . . . . ?
C24 N2 C27 C28 -174.18(19) . . . . ?
Al1 N2 C27 C28 -11.2(3) . . . . ?
N2 C27 C28 C29 178.37(19) . . . . ?
N2 C27 C28 C33 1.1(3) . . . . ?
C33 C28 C29 C30 0.9(3) . . . . ?
C27 C28 C29 C30 -176.39(19) . . . . ?
C28 C29 C30 C31 0.5(3) . . . . ?
C28 C29 C30 C38 179.4(2) . . . . ?
C29 C30 C31 C32 -1.2(3) . . . . ?
C38 C30 C31 C32 179.9(2) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C30 C31 C32 C34 179.2(2) . . . . ?
Al1 O2 C33 C28 22.4(3) . . . . ?
Al1 O2 C33 C32 -157.18(15) . . . . ?
C29 C28 C33 O2 178.69(18) . . . . ?
C27 C28 C33 O2 -4.1(3) . . . . ?
C29 C28 C33 C32 -1.7(3) . . . . ?
C27 C28 C33 C32 175.46(18) . . . . ?
C31 C32 C33 O2 -179.36(18) . . . . ?
C34 C32 C33 O2 1.9(3) . . . . ?
C31 C32 C33 C28 1.1(3) . . . . ?
C34 C32 C33 C28 -177.71(19) . . . . ?
C31 C32 C34 C35 117.8(2) . . . . ?
C33 C32 C34 C35 -63.5(2) . . . . ?
C31 C32 C34 C36 -120.6(2) . . . . ?
C33 C32 C34 C36 58.1(3) . . . . ?
C31 C32 C34 C37 -1.9(3) . . . . ?
C33 C32 C34 C37 176.8(2) . . . . ?
Al1 O3 C39 C40 134.00(19) . . . . ?
Al1 O3 C39 C41 -103.9(2) . . . . ?

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
C39 H39 O1 1.00 2.66 3.170(3) 111.9 .

_refine_diff_density_max         0.308
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm14211_0m
_database_code_depnum_ccdc_archive 'CCDC 1014460'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H51 Al N2 O5'
_chemical_formula_weight         702.83

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0490(14)
_cell_length_b                   16.3570(17)
_cell_length_c                   21.740(2)
_cell_angle_alpha                91.197(2)
_cell_angle_beta                 94.859(2)
_cell_angle_gamma                113.992(2)
_cell_volume                     4539.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    2901
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.28

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6275
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46825
_diffrn_reflns_av_unetI/netI     0.2139
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         0.942
_diffrn_reflns_theta_max         30.754
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             27926
_reflns_number_gt                9326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         27926
_refine_ls_number_parameters     945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1533
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_restrained_S_all      0.861
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.001

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.196 -0.135 0.304 1168 283 ' '
2 0.076 0.979 0.904 14 2 ' '
3 0.924 0.021 0.096 14 2 ' '
_platon_squeeze_details          
;
;



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
Al1 Al 0.09372(6) 0.39959(5) 0.19234(4) 0.02136(19) Uani 1 1 d . . . . .
Al2 Al 0.48164(6) 0.13822(5) 0.30973(4) 0.02147(19) Uani 1 1 d . . . . .
N1 N 0.21626(16) 0.46305(14) 0.14434(10) 0.0243(5) Uani 1 1 d . . . . .
N2 N 0.17387(18) 0.48330(14) 0.26967(10) 0.0258(5) Uani 1 1 d . . . . .
N3 N 0.42339(17) 0.05683(14) 0.22797(10) 0.0245(5) Uani 1 1 d . . . . .
N4 N 0.33455(17) 0.06818(15) 0.33515(10) 0.0259(5) Uani 1 1 d . . . . .
O1 O 0.02061(14) 0.33274(12) 0.12087(8) 0.0269(4) Uani 1 1 d . . . . .
O2 O 0.03465(14) 0.47951(12) 0.17837(9) 0.0282(5) Uani 1 1 d . . . . .
O3 O 0.14384(14) 0.32027(12) 0.22218(8) 0.0264(4) Uani 1 1 d . . . . .
O4 O -0.02917(14) 0.32720(12) 0.23945(8) 0.0254(4) Uani 1 1 d . . . . .
O5 O -0.09647(15) 0.19477(13) 0.28051(10) 0.0366(5) Uani 1 1 d . . . . .
O6 O 0.53144(14) 0.05704(12) 0.33642(8) 0.0261(4) Uani 1 1 d . . . . .
O7 O 0.51001(14) 0.20265(12) 0.38323(9) 0.0283(5) Uani 1 1 d . . . . .
O8 O 0.59754(14) 0.21091(12) 0.27617(9) 0.0270(4) Uani 1 1 d . . . . .
O9 O 0.41914(14) 0.21725(12) 0.26823(9) 0.0268(4) Uani 1 1 d . . . . .
O10 O 0.45646(15) 0.32192(13) 0.19869(10) 0.0359(5) Uani 1 1 d . . . . .
C1 C 0.0568(2) 0.29611(18) 0.07944(12) 0.0248(6) Uani 1 1 d . . . . .
C2 C -0.0130(2) 0.21888(19) 0.04090(13) 0.0301(7) Uani 1 1 d . . . . .
C3 C 0.0332(3) 0.1822(2) 0.00050(14) 0.0368(8) Uani 1 1 d . . . . .
H3 H -0.0113 0.1292 -0.0237 0.044 Uiso 1 1 calc R U . . .
C4 C 0.1398(3) 0.2173(2) -0.00709(13) 0.0355(8) Uani 1 1 d . . . . .
C5 C 0.2025(2) 0.2944(2) 0.02584(13) 0.0315(7) Uani 1 1 d . . . . .
H5 H 0.2744 0.3224 0.0192 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1632(2) 0.33442(19) 0.07021(12) 0.0272(6) Uani 1 1 d . . . . .
C7 C 0.2311(2) 0.42106(18) 0.09631(13) 0.0264(6) Uani 1 1 d . . . . .
H7 H 0.2933 0.4517 0.0772 0.032 Uiso 1 1 calc R U . . .
C8 C 0.2801(2) 0.55813(18) 0.15435(13) 0.0249(6) Uani 1 1 d . . . . .
C9 C 0.2717(2) 0.61169(19) 0.10751(14) 0.0329(7) Uani 1 1 d . . . . .
H9 H 0.2304 0.5859 0.0695 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3254(2) 0.7044(2) 0.11755(16) 0.0408(8) Uani 1 1 d . . . . .
H10 H 0.3214 0.7424 0.0859 0.049 Uiso 1 1 calc R U . . .
C11 C 0.3828(2) 0.7404(2) 0.17176(15) 0.0400(8) Uani 1 1 d . . . . .
H11 H 0.4176 0.8037 0.1780 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3925(2) 0.6878(2) 0.21851(15) 0.0359(7) Uani 1 1 d . . . . .
C13 C 0.3430(2) 0.59352(18) 0.20934(13) 0.0259(6) Uani 1 1 d . . . . .
C14 C 0.3588(2) 0.53694(18) 0.25778(13) 0.0276(7) Uani 1 1 d . . . . .
C15 C 0.4567(2) 0.5350(2) 0.27462(14) 0.0339(7) Uani 1 1 d . . . . .
C16 C 0.4681(3) 0.4875(2) 0.32367(15) 0.0399(8) Uani 1 1 d . . . . .
H16 H 0.5338 0.4846 0.3336 0.048 Uiso 1 1 calc R U . . .
C17 C 0.3884(3) 0.4441(2) 0.35889(14) 0.0393(8) Uani 1 1 d . . . . .
H17 H 0.3998 0.4144 0.3940 0.047 Uiso 1 1 calc R U . . .
C18 C 0.2902(2) 0.44384(19) 0.34282(13) 0.0336(7) Uani 1 1 d . . . . .
H18 H 0.2341 0.4137 0.3669 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2747(2) 0.48719(18) 0.29213(13) 0.0255(6) Uani 1 1 d . . . . .
C20 C 0.1315(2) 0.52496(17) 0.30104(13) 0.0280(7) Uani 1 1 d . . . . .
H20 H 0.1641 0.5494 0.3413 0.034 Uiso 1 1 calc R U . . .
C21 C 0.0395(2) 0.53729(18) 0.28014(13) 0.0265(6) Uani 1 1 d . . . . .
C22 C -0.0019(2) 0.57746(19) 0.32253(14) 0.0366(8) Uani 1 1 d . . . . .
H22 H 0.0249 0.5867 0.3649 0.044 Uiso 1 1 calc R U . . .
C23 C -0.0797(3) 0.6031(2) 0.30326(16) 0.0418(8) Uani 1 1 d . . . . .
C24 C -0.1131(3) 0.5918(2) 0.24019(16) 0.0420(9) Uani 1 1 d . . . . .
H24 H -0.1658 0.6116 0.2266 0.050 Uiso 1 1 calc R U . . .
C25 C -0.0756(2) 0.55405(17) 0.19566(14) 0.0283(7) Uani 1 1 d . . . . .
C26 C -0.0006(2) 0.52157(17) 0.21741(13) 0.0245(6) Uani 1 1 d . . . . .
C27 C -0.1153(2) 0.54444(19) 0.12654(14) 0.0321(7) Uani 1 1 d . . . . .
C28 C -0.0264(2) 0.5896(2) 0.08707(14) 0.0427(8) Uani 1 1 d . . . . .
H28A H 0.0280 0.5673 0.0962 0.064 Uiso 1 1 calc R U . . .
H28B H 0.0033 0.6546 0.0963 0.064 Uiso 1 1 calc R U . . .
H28C H -0.0531 0.5761 0.0432 0.064 Uiso 1 1 calc R U . . .
C29 C -0.1938(3) 0.5877(3) 0.11365(18) 0.0628(11) Uani 1 1 d . . . . .
H29A H -0.2192 0.5785 0.0696 0.094 Uiso 1 1 calc R U . . .
H29B H -0.1589 0.6521 0.1251 0.094 Uiso 1 1 calc R U . . .
H29C H -0.2531 0.5600 0.1381 0.094 Uiso 1 1 calc R U . . .
C30 C -0.1726(2) 0.4470(2) 0.10566(16) 0.0455(9) Uani 1 1 d . . . . .
H30A H -0.1251 0.4169 0.1120 0.068 Uiso 1 1 calc R U . . .
H30B H -0.1977 0.4415 0.0617 0.068 Uiso 1 1 calc R U . . .
H30C H -0.2323 0.4190 0.1297 0.068 Uiso 1 1 calc R U . . .
C31 C -0.1291(3) 0.6442(3) 0.34653(18) 0.0750(14) Uani 1 1 d . . . . .
H31A H -0.1786 0.5970 0.3692 0.113 Uiso 1 1 calc R U . . .
H31B H -0.1663 0.6743 0.3226 0.113 Uiso 1 1 calc R U . . .
H31C H -0.0744 0.6879 0.3759 0.113 Uiso 1 1 calc R U . . .
C32 C 0.5490(3) 0.5826(3) 0.23742(18) 0.0584(10) Uani 1 1 d . . . . .
H32A H 0.6147 0.5965 0.2635 0.088 Uiso 1 1 calc R U . . .
H32B H 0.5467 0.6384 0.2233 0.088 Uiso 1 1 calc R U . . .
H32C H 0.5449 0.5437 0.2015 0.088 Uiso 1 1 calc R U . . .
C33 C 0.4507(3) 0.7327(2) 0.28171(16) 0.0516(9) Uani 1 1 d . . . . .
H33A H 0.4522 0.7929 0.2863 0.077 Uiso 1 1 calc R U . . .
H33B H 0.5226 0.7369 0.2842 0.077 Uiso 1 1 calc R U . . .
H33C H 0.4144 0.6967 0.3148 0.077 Uiso 1 1 calc R U . . .
C34 C 0.1803(3) 0.1731(2) -0.05367(15) 0.0500(10) Uani 1 1 d . . . . .
H34A H 0.2558 0.2075 -0.0541 0.075 Uiso 1 1 calc R U . . .
H34B H 0.1448 0.1711 -0.0948 0.075 Uiso 1 1 calc R U . . .
H34C H 0.1665 0.1120 -0.0423 0.075 Uiso 1 1 calc R U . . .
C35 C -0.1315(2) 0.1826(2) 0.04163(14) 0.0348(7) Uani 1 1 d . . . . .
C36 C -0.1689(3) 0.1592(2) 0.10542(15) 0.0506(10) Uani 1 1 d . . . . .
H36A H -0.2452 0.1388 0.1026 0.076 Uiso 1 1 calc R U . . .
H36B H -0.1358 0.2123 0.1341 0.076 Uiso 1 1 calc R U . . .
H36C H -0.1498 0.1113 0.1206 0.076 Uiso 1 1 calc R U . . .
C37 C -0.1659(3) 0.2545(2) 0.01791(16) 0.0535(10) Uani 1 1 d . . . . .
H37A H -0.1511 0.2642 -0.0252 0.080 Uiso 1 1 calc R U . . .
H37B H -0.1273 0.3106 0.0432 0.080 Uiso 1 1 calc R U . . .
H37C H -0.2411 0.2349 0.0206 0.080 Uiso 1 1 calc R U . . .
C38 C -0.1906(3) 0.1003(2) -0.00258(17) 0.0657(12) Uani 1 1 d . . . . .
H38A H -0.1708 0.1146 -0.0445 0.099 Uiso 1 1 calc R U . . .
H38B H -0.2662 0.0825 -0.0024 0.099 Uiso 1 1 calc R U . . .
H38C H -0.1728 0.0509 0.0108 0.099 Uiso 1 1 calc R U . . .
C39 C 0.0753(2) 0.24340(17) 0.24761(13) 0.0250(6) Uani 1 1 d . . . . .
C40 C -0.0216(2) 0.25820(17) 0.25528(13) 0.0238(6) Uani 1 1 d . . . . .
C41 C -0.1941(2) 0.2059(2) 0.28510(16) 0.0445(9) Uani 1 1 d . . . . .
H41A H -0.1802 0.2588 0.3124 0.067 Uiso 1 1 calc R U . . .
H41B H -0.2452 0.1526 0.3020 0.067 Uiso 1 1 calc R U . . .
H41C H -0.2222 0.2138 0.2439 0.067 Uiso 1 1 calc R U . . .
C42 C 0.0489(3) 0.15959(19) 0.20484(15) 0.0408(8) Uani 1 1 d . . . . .
H42A H 0.0263 0.1701 0.1630 0.061 Uiso 1 1 calc R U . . .
H42B H -0.0076 0.1084 0.2203 0.061 Uiso 1 1 calc R U . . .
H42C H 0.1111 0.1468 0.2039 0.061 Uiso 1 1 calc R U . . .
C43 C 0.1206(2) 0.2279(2) 0.31030(14) 0.0364(7) Uani 1 1 d . . . . .
H43A H 0.1899 0.2285 0.3067 0.055 Uiso 1 1 calc R U . . .
H43B H 0.0741 0.1697 0.3240 0.055 Uiso 1 1 calc R U . . .
H43C H 0.1269 0.2756 0.3405 0.055 Uiso 1 1 calc R U . . .
C44 C 0.5765(2) 0.01439(17) 0.30635(13) 0.0231(6) Uani 1 1 d . . . . .
C45 C 0.6418(2) -0.02072(17) 0.33846(13) 0.0258(6) Uani 1 1 d . . . . .
C46 C 0.6944(2) -0.0574(2) 0.30441(15) 0.0356(7) Uani 1 1 d . . . . .
H46 H 0.7412 -0.0780 0.3260 0.043 Uiso 1 1 calc R U . . .
C47 C 0.6827(2) -0.0661(2) 0.23899(15) 0.0384(8) Uani 1 1 d . . . . .
C48 C 0.6130(2) -0.03878(19) 0.20867(15) 0.0351(7) Uani 1 1 d . . . . .
H48 H 0.6014 -0.0462 0.1648 0.042 Uiso 1 1 calc R U . . .
C49 C 0.5579(2) 0.00032(17) 0.24102(13) 0.0243(6) Uani 1 1 d . . . . .
C50 C 0.4756(2) 0.01486(17) 0.20729(13) 0.0265(6) Uani 1 1 d . . . . .
H50 H 0.4574 -0.0085 0.1655 0.032 Uiso 1 1 calc R U . . .
C51 C 0.3299(2) 0.04848(18) 0.19093(13) 0.0251(6) Uani 1 1 d . . . . .
C52 C 0.3331(2) 0.09725(19) 0.13891(13) 0.0320(7) Uani 1 1 d . . . . .
H52 H 0.3985 0.1354 0.1257 0.038 Uiso 1 1 calc R U . . .
C53 C 0.2404(3) 0.0898(2) 0.10653(14) 0.0373(8) Uani 1 1 d . . . . .
H53 H 0.2418 0.1220 0.0705 0.045 Uiso 1 1 calc R U . . .
C54 C 0.1469(3) 0.0358(2) 0.12690(15) 0.0398(8) Uani 1 1 d . . . . .
H54 H 0.0838 0.0324 0.1050 0.048 Uiso 1 1 calc R U . . .
C55 C 0.1410(2) -0.0140(2) 0.17816(14) 0.0322(7) Uani 1 1 d . . . . .
C56 C 0.2351(2) -0.00900(18) 0.21062(13) 0.0257(6) Uani 1 1 d . . . . .
C57 C 0.2367(2) -0.06572(17) 0.26293(13) 0.0252(6) Uani 1 1 d . . . . .
C58 C 0.1970(2) -0.15909(19) 0.25300(16) 0.0378(8) Uani 1 1 d . . . . .
C59 C 0.1961(3) -0.2102(2) 0.30297(19) 0.0525(10) Uani 1 1 d . . . . .
H59 H 0.1681 -0.2736 0.2964 0.063 Uiso 1 1 calc R U . . .
C60 C 0.2339(3) -0.1728(2) 0.36155(18) 0.0492(9) Uani 1 1 d . . . . .
H60 H 0.2307 -0.2096 0.3952 0.059 Uiso 1 1 calc R U . . .
C61 C 0.2768(2) -0.0808(2) 0.37094(16) 0.0383(8) Uani 1 1 d . . . . .
H61 H 0.3045 -0.0538 0.4113 0.046 Uiso 1 1 calc R U . . .
C62 C 0.2798(2) -0.02770(17) 0.32210(13) 0.0250(6) Uani 1 1 d . . . . .
C63 C 0.2923(2) 0.10385(18) 0.37301(12) 0.0252(6) Uani 1 1 d . . . . .
H63 H 0.2202 0.0705 0.3775 0.030 Uiso 1 1 calc R U . . .
C64 C 0.3423(2) 0.18621(18) 0.40764(12) 0.0264(6) Uani 1 1 d . . . . .
C65 C 0.2817(2) 0.2159(2) 0.44330(14) 0.0327(7) Uani 1 1 d . . . . .
H65 H 0.2075 0.1867 0.4366 0.039 Uiso 1 1 calc R U . . .
C66 C 0.3266(3) 0.2854(2) 0.48715(14) 0.0353(8) Uani 1 1 d . . . . .
C67 C 0.4368(3) 0.32418(19) 0.49696(13) 0.0340(7) Uani 1 1 d . . . . .
H67 H 0.4690 0.3710 0.5284 0.041 Uiso 1 1 calc R U . . .
C68 C 0.5008(2) 0.29887(18) 0.46408(13) 0.0300(7) Uani 1 1 d . . . . .
C69 C 0.4529(2) 0.22936(18) 0.41695(12) 0.0236(6) Uani 1 1 d . . . . .
C70 C 0.6201(2) 0.3415(2) 0.47940(14) 0.0337(7) Uani 1 1 d . . . . .
C71 C 0.6578(2) 0.2719(2) 0.50190(16) 0.0451(9) Uani 1 1 d . . . . .
H71A H 0.6304 0.2514 0.5414 0.068 Uiso 1 1 calc R U . . .
H71B H 0.7345 0.2984 0.5076 0.068 Uiso 1 1 calc R U . . .
H71C H 0.6329 0.2209 0.4713 0.068 Uiso 1 1 calc R U . . .
C72 C 0.6553(3) 0.4176(2) 0.53015(16) 0.0539(10) Uani 1 1 d . . . . .
H72A H 0.6341 0.4648 0.5161 0.081 Uiso 1 1 calc R U . . .
H72B H 0.7317 0.4424 0.5390 0.081 Uiso 1 1 calc R U . . .
H72C H 0.6226 0.3941 0.5677 0.081 Uiso 1 1 calc R U . . .
C73 C 0.6749(3) 0.3840(2) 0.42285(15) 0.0468(9) Uani 1 1 d . . . . .
H73A H 0.6655 0.3367 0.3915 0.070 Uiso 1 1 calc R U . . .
H73B H 0.7498 0.4184 0.4352 0.070 Uiso 1 1 calc R U . . .
H73C H 0.6444 0.4240 0.4057 0.070 Uiso 1 1 calc R U . . .
C74 C 0.2619(3) 0.3164(2) 0.52515(16) 0.0552(10) Uani 1 1 d . . . . .
H74A H 0.2425 0.3595 0.5025 0.083 Uiso 1 1 calc R U . . .
H74B H 0.3026 0.3452 0.5645 0.083 Uiso 1 1 calc R U . . .
H74C H 0.1984 0.2648 0.5333 0.083 Uiso 1 1 calc R U . . .
C75 C 0.1550(3) -0.2053(2) 0.18960(17) 0.0563(11) Uani 1 1 d . . . . .
H75A H 0.1688 -0.2592 0.1863 0.084 Uiso 1 1 calc R U . . .
H75B H 0.1896 -0.1645 0.1581 0.084 Uiso 1 1 calc R U . . .
H75C H 0.0793 -0.2221 0.1832 0.084 Uiso 1 1 calc R U . . .
C76 C 0.0366(2) -0.0708(2) 0.20092(17) 0.0521(10) Uani 1 1 d . . . . .
H76A H -0.0166 -0.0510 0.1836 0.078 Uiso 1 1 calc R U . . .
H76B H 0.0427 -0.0643 0.2462 0.078 Uiso 1 1 calc R U . . .
H76C H 0.0162 -0.1338 0.1877 0.078 Uiso 1 1 calc R U . . .
C77 C 0.7436(3) -0.1081(3) 0.20589(18) 0.0690(13) Uani 1 1 d . . . . .
H77A H 0.6998 -0.1720 0.1961 0.104 Uiso 1 1 calc R U . . .
H77B H 0.8065 -0.1014 0.2326 0.104 Uiso 1 1 calc R U . . .
H77C H 0.7641 -0.0782 0.1675 0.104 Uiso 1 1 calc R U . . .
C78 C 0.6548(2) -0.0159(2) 0.40916(14) 0.0332(7) Uani 1 1 d . . . . .
C79 C 0.5482(3) -0.0575(3) 0.43462(16) 0.0544(10) Uani 1 1 d . . . . .
H79A H 0.5583 -0.0638 0.4791 0.082 Uiso 1 1 calc R U . . .
H79B H 0.5068 -0.1166 0.4137 0.082 Uiso 1 1 calc R U . . .
H79C H 0.5111 -0.0186 0.4274 0.082 Uiso 1 1 calc R U . . .
C80 C 0.7140(3) 0.0802(2) 0.43399(15) 0.0490(9) Uani 1 1 d . . . . .
H80A H 0.7836 0.1047 0.4192 0.074 Uiso 1 1 calc R U . . .
H80B H 0.7213 0.0826 0.4793 0.074 Uiso 1 1 calc R U . . .
H80C H 0.6755 0.1156 0.4196 0.074 Uiso 1 1 calc R U . . .
C81 C 0.7188(3) -0.0682(3) 0.43453(17) 0.0620(11) Uani 1 1 d . . . . .
H81A H 0.7902 -0.0400 0.4225 0.093 Uiso 1 1 calc R U . . .
H81B H 0.6853 -0.1304 0.4174 0.093 Uiso 1 1 calc R U . . .
H81C H 0.7212 -0.0672 0.4797 0.093 Uiso 1 1 calc R U . . .
C82 C 0.5908(2) 0.27295(17) 0.23478(13) 0.0253(6) Uani 1 1 d . . . . .
C83 C 0.4815(2) 0.26867(18) 0.23480(14) 0.0291(7) Uani 1 1 d . . . . .
C84 C 0.3492(2) 0.3178(2) 0.19909(15) 0.0407(8) Uani 1 1 d . . . . .
H84A H 0.2982 0.2592 0.1814 0.061 Uiso 1 1 calc R U . . .
H84B H 0.3426 0.3651 0.1744 0.061 Uiso 1 1 calc R U . . .
H84C H 0.3357 0.3265 0.2417 0.061 Uiso 1 1 calc R U . . .
C85 C 0.6679(2) 0.36915(19) 0.25532(14) 0.0360(7) Uani 1 1 d . . . . .
H85A H 0.6488 0.3876 0.2939 0.054 Uiso 1 1 calc R U . . .
H85B H 0.6650 0.4095 0.2232 0.054 Uiso 1 1 calc R U . . .
H85C H 0.7390 0.3719 0.2619 0.054 Uiso 1 1 calc R U . . .
C86 C 0.6115(2) 0.25000(19) 0.16937(13) 0.0330(7) Uani 1 1 d . . . . .
H86A H 0.6858 0.2627 0.1690 0.049 Uiso 1 1 calc R U . . .
H86B H 0.5924 0.2864 0.1396 0.049 Uiso 1 1 calc R U . . .
H86C H 0.5692 0.1863 0.1580 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.817(2) . ?
Al1 O2 1.8291(19) . ?
Al1 O1 1.847(2) . ?
Al1 N1 2.007(2) . ?
Al1 O4 2.0296(19) . ?
Al1 N2 2.073(2) . ?
Al2 O8 1.8056(19) . ?
Al2 O7 1.8174(19) . ?
Al2 O6 1.8188(19) . ?
Al2 O9 2.023(2) . ?
Al2 N4 2.045(2) . ?
Al2 N3 2.090(2) . ?
N1 C7 1.315(3) . ?
N1 C8 1.445(3) . ?
N2 C20 1.290(3) . ?
N2 C19 1.435(3) . ?
N3 C50 1.291(3) . ?
N3 C51 1.437(3) . ?
N4 C63 1.310(3) . ?
N4 C62 1.448(3) . ?
O1 C1 1.316(3) . ?
O2 C26 1.327(3) . ?
O3 C39 1.396(3) . ?
O4 C40 1.229(3) . ?
O5 C40 1.310(3) . ?
O5 C41 1.467(3) . ?
O6 C44 1.313(3) . ?
O7 C69 1.320(3) . ?
O8 C82 1.397(3) . ?
O9 C83 1.240(3) . ?
O10 C83 1.315(3) . ?
O10 C84 1.482(3) . ?
C1 C6 1.400(4) . ?
C1 C2 1.439(4) . ?
C2 C3 1.394(4) . ?
C2 C35 1.525(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.353(4) . ?
C4 C34 1.508(4) . ?
C5 C6 1.422(4) . ?
C6 C7 1.420(4) . ?
C8 C9 1.385(4) . ?
C8 C13 1.386(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.345(4) . ?
C11 C12 1.378(4) . ?
C12 C13 1.412(4) . ?
C12 C33 1.541(4) . ?
C13 C14 1.477(4) . ?
C14 C15 1.406(4) . ?
C14 C19 1.417(4) . ?
C15 C16 1.369(4) . ?
C15 C32 1.525(4) . ?
C16 C17 1.366(4) . ?
C17 C18 1.391(4) . ?
C18 C19 1.372(4) . ?
C20 C21 1.426(4) . ?
C21 C26 1.407(4) . ?
C21 C22 1.412(4) . ?
C22 C23 1.360(4) . ?
C23 C24 1.394(4) . ?
C23 C31 1.510(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.414(4) . ?
C25 C27 1.540(4) . ?
C27 C30 1.503(4) . ?
C27 C28 1.516(4) . ?
C27 C29 1.545(4) . ?
C35 C37 1.525(4) . ?
C35 C38 1.526(4) . ?
C35 C36 1.526(4) . ?
C39 C40 1.498(4) . ?
C39 C43 1.525(4) . ?
C39 C42 1.535(4) . ?
C44 C45 1.413(4) . ?
C44 C49 1.419(4) . ?
C45 C46 1.373(4) . ?
C45 C78 1.529(4) . ?
C46 C47 1.415(4) . ?
C47 C48 1.361(4) . ?
C47 C77 1.511(4) . ?
C48 C49 1.407(3) . ?
C49 C50 1.420(4) . ?
C51 C56 1.391(4) . ?
C51 C52 1.391(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.369(4) . ?
C54 C55 1.382(4) . ?
C55 C56 1.416(4) . ?
C55 C76 1.515(4) . ?
C56 C57 1.487(4) . ?
C57 C62 1.392(4) . ?
C57 C58 1.401(4) . ?
C58 C59 1.383(5) . ?
C58 C75 1.508(4) . ?
C59 C60 1.367(5) . ?
C60 C61 1.377(4) . ?
C61 C62 1.379(4) . ?
C63 C64 1.405(4) . ?
C64 C65 1.413(4) . ?
C64 C69 1.415(4) . ?
C65 C66 1.367(4) . ?
C66 C67 1.409(4) . ?
C66 C74 1.500(4) . ?
C67 C68 1.375(4) . ?
C68 C69 1.417(4) . ?
C68 C70 1.533(4) . ?
C70 C71 1.511(4) . ?
C70 C73 1.532(4) . ?
C70 C72 1.536(4) . ?
C78 C80 1.510(4) . ?
C78 C79 1.530(4) . ?
C78 C81 1.549(4) . ?
C82 C83 1.508(4) . ?
C82 C85 1.533(4) . ?
C82 C86 1.544(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
_geom_angle_publ_flag
O3 Al1 O2 168.09(9) . . ?
O3 Al1 O1 97.18(9) . . ?
O2 Al1 O1 90.48(9) . . ?
O3 Al1 N1 94.33(9) . . ?
O2 Al1 N1 94.90(9) . . ?
O1 Al1 N1 89.03(9) . . ?
O3 Al1 O4 82.35(8) . . ?
O2 Al1 O4 88.70(8) . . ?
O1 Al1 O4 89.06(8) . . ?
N1 Al1 O4 175.93(9) . . ?
O3 Al1 N2 87.35(9) . . ?
O2 Al1 N2 85.19(9) . . ?
O1 Al1 N2 175.38(10) . . ?
N1 Al1 N2 89.73(9) . . ?
O4 Al1 N2 92.45(8) . . ?
O8 Al2 O7 96.54(9) . . ?
O8 Al2 O6 96.88(9) . . ?
O7 Al2 O6 96.27(9) . . ?
O8 Al2 O9 82.98(8) . . ?
O7 Al2 O9 92.13(8) . . ?
O6 Al2 O9 171.56(9) . . ?
O8 Al2 N4 167.66(10) . . ?
O7 Al2 N4 86.76(9) . . ?
O6 Al2 N4 94.56(9) . . ?
O9 Al2 N4 85.02(9) . . ?
O8 Al2 N3 91.87(9) . . ?
O7 Al2 N3 170.63(9) . . ?
O6 Al2 N3 86.79(9) . . ?
O9 Al2 N3 84.78(9) . . ?
N4 Al2 N3 84.17(9) . . ?
C7 N1 C8 117.5(2) . . ?
C7 N1 Al1 119.68(19) . . ?
C8 N1 Al1 122.08(17) . . ?
C20 N2 C19 119.5(2) . . ?
C20 N2 Al1 121.7(2) . . ?
C19 N2 Al1 118.54(16) . . ?
C50 N3 C51 117.2(2) . . ?
C50 N3 Al2 119.36(19) . . ?
C51 N3 Al2 123.35(16) . . ?
C63 N4 C62 115.6(2) . . ?
C63 N4 Al2 121.82(19) . . ?
C62 N4 Al2 121.57(16) . . ?
C1 O1 Al1 126.81(18) . . ?
C26 O2 Al1 130.46(18) . . ?
C39 O3 Al1 118.65(16) . . ?
C40 O4 Al1 109.63(16) . . ?
C40 O5 C41 117.3(2) . . ?
C44 O6 Al2 129.77(18) . . ?
C69 O7 Al2 133.07(18) . . ?
C82 O8 Al2 119.42(16) . . ?
C83 O9 Al2 110.09(18) . . ?
C83 O10 C84 117.1(2) . . ?
O1 C1 C6 120.4(2) . . ?
O1 C1 C2 120.5(2) . . ?
C6 C1 C2 119.0(2) . . ?
C3 C2 C1 116.4(3) . . ?
C3 C2 C35 121.9(3) . . ?
C1 C2 C35 121.7(2) . . ?
C2 C3 C4 124.9(3) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C34 122.3(3) . . ?
C3 C4 C34 120.2(3) . . ?
C4 C5 C6 121.5(3) . . ?
C1 C6 C7 121.5(2) . . ?
C1 C6 C5 120.4(3) . . ?
C7 C6 C5 117.3(3) . . ?
N1 C7 C6 126.4(3) . . ?
C9 C8 C13 122.2(3) . . ?
C9 C8 N1 116.7(3) . . ?
C13 C8 N1 121.1(3) . . ?
C8 C9 C10 118.4(3) . . ?
C11 C10 C9 120.4(3) . . ?
C10 C11 C12 121.8(3) . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 C33 119.5(3) . . ?
C13 C12 C33 120.7(3) . . ?
C8 C13 C12 117.4(3) . . ?
C8 C13 C14 122.8(2) . . ?
C12 C13 C14 119.8(3) . . ?
C15 C14 C19 117.8(3) . . ?
C15 C14 C13 122.6(3) . . ?
C19 C14 C13 119.5(2) . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 C32 119.8(3) . . ?
C14 C15 C32 120.6(3) . . ?
C17 C16 C15 122.3(3) . . ?
C16 C17 C18 119.3(3) . . ?
C19 C18 C17 119.8(3) . . ?
C18 C19 C14 121.0(3) . . ?
C18 C19 N2 122.9(3) . . ?
C14 C19 N2 116.1(3) . . ?
N2 C20 C21 125.2(3) . . ?
C26 C21 C22 120.5(3) . . ?
C26 C21 C20 121.2(2) . . ?
C22 C21 C20 117.8(3) . . ?
C23 C22 C21 120.6(3) . . ?
C22 C23 C24 117.5(3) . . ?
C22 C23 C31 123.2(3) . . ?
C24 C23 C31 119.4(3) . . ?
C25 C24 C23 125.3(3) . . ?
C24 C25 C26 116.2(3) . . ?
C24 C25 C27 122.6(3) . . ?
C26 C25 C27 121.2(2) . . ?
O2 C26 C21 120.3(2) . . ?
O2 C26 C25 120.1(3) . . ?
C21 C26 C25 119.6(2) . . ?
C30 C27 C28 109.8(3) . . ?
C30 C27 C25 110.0(2) . . ?
C28 C27 C25 111.7(2) . . ?
C30 C27 C29 106.5(3) . . ?
C28 C27 C29 106.8(3) . . ?
C25 C27 C29 111.8(2) . . ?
C2 C35 C37 107.5(3) . . ?
C2 C35 C38 113.0(2) . . ?
C37 C35 C38 105.5(3) . . ?
C2 C35 C36 114.1(3) . . ?
C37 C35 C36 108.6(3) . . ?
C38 C35 C36 107.8(3) . . ?
O3 C39 C40 106.0(2) . . ?
O3 C39 C43 112.2(2) . . ?
C40 C39 C43 109.5(2) . . ?
O3 C39 C42 111.2(2) . . ?
C40 C39 C42 110.3(2) . . ?
C43 C39 C42 107.7(2) . . ?
O4 C40 O5 122.1(2) . . ?
O4 C40 C39 121.2(2) . . ?
O5 C40 C39 116.6(2) . . ?
O6 C44 C45 120.8(3) . . ?
O6 C44 C49 120.5(3) . . ?
C45 C44 C49 118.7(2) . . ?
C46 C45 C44 118.1(3) . . ?
C46 C45 C78 121.3(3) . . ?
C44 C45 C78 120.5(2) . . ?
C45 C46 C47 123.7(3) . . ?
C48 C47 C46 117.5(3) . . ?
C48 C47 C77 122.8(3) . . ?
C46 C47 C77 119.6(3) . . ?
C47 C48 C49 121.3(3) . . ?
C48 C49 C44 120.2(3) . . ?
C48 C49 C50 117.9(3) . . ?
C44 C49 C50 121.6(2) . . ?
N3 C50 C49 126.2(3) . . ?
C56 C51 C52 121.3(3) . . ?
C56 C51 N3 116.7(3) . . ?
C52 C51 N3 122.0(3) . . ?
C53 C52 C51 119.6(3) . . ?
C54 C53 C52 119.4(3) . . ?
C53 C54 C55 122.4(3) . . ?
C54 C55 C56 118.7(3) . . ?
C54 C55 C76 121.2(3) . . ?
C56 C55 C76 120.1(3) . . ?
C51 C56 C55 118.5(3) . . ?
C51 C56 C57 118.7(2) . . ?
C55 C56 C57 122.7(3) . . ?
C62 C57 C58 118.6(3) . . ?
C62 C57 C56 121.2(2) . . ?
C58 C57 C56 120.2(3) . . ?
C59 C58 C57 118.8(3) . . ?
C59 C58 C75 119.2(3) . . ?
C57 C58 C75 122.0(3) . . ?
C60 C59 C58 122.3(3) . . ?
C59 C60 C61 118.9(3) . . ?
C60 C61 C62 120.4(3) . . ?
C61 C62 C57 120.9(3) . . ?
C61 C62 N4 116.6(3) . . ?
C57 C62 N4 122.4(3) . . ?
N4 C63 C64 126.8(3) . . ?
C63 C64 C65 118.5(3) . . ?
C63 C64 C69 120.7(2) . . ?
C65 C64 C69 119.6(3) . . ?
C66 C65 C64 122.0(3) . . ?
C65 C66 C67 116.8(3) . . ?
C65 C66 C74 121.8(3) . . ?
C67 C66 C74 121.4(3) . . ?
C68 C67 C66 124.4(3) . . ?
C67 C68 C69 117.9(3) . . ?
C67 C68 C70 121.4(3) . . ?
C69 C68 C70 120.7(2) . . ?
O7 C69 C64 119.9(2) . . ?
O7 C69 C68 120.9(3) . . ?
C64 C69 C68 119.2(2) . . ?
C71 C70 C73 110.0(3) . . ?
C71 C70 C68 110.1(2) . . ?
C73 C70 C68 110.9(3) . . ?
C71 C70 C72 107.8(3) . . ?
C73 C70 C72 105.9(3) . . ?
C68 C70 C72 111.9(2) . . ?
C80 C78 C45 110.1(2) . . ?
C80 C78 C79 110.5(3) . . ?
C45 C78 C79 110.7(3) . . ?
C80 C78 C81 106.7(3) . . ?
C45 C78 C81 111.9(3) . . ?
C79 C78 C81 106.8(3) . . ?
O8 C82 C83 106.2(2) . . ?
O8 C82 C85 112.3(2) . . ?
C83 C82 C85 107.6(2) . . ?
O8 C82 C86 110.9(2) . . ?
C83 C82 C86 111.0(2) . . ?
C85 C82 C86 108.8(2) . . ?
O9 C83 O10 122.2(3) . . ?
O9 C83 C82 120.5(3) . . ?
O10 C83 C82 117.3(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
_geom_torsion_publ_flag
O3 Al1 O1 C1 -51.6(2) . . . . ?
O2 Al1 O1 C1 137.6(2) . . . . ?
N1 Al1 O1 C1 42.7(2) . . . . ?
O4 Al1 O1 C1 -133.8(2) . . . . ?
O3 Al1 O2 C26 9.9(6) . . . . ?
O1 Al1 O2 C26 140.1(2) . . . . ?
N1 Al1 O2 C26 -130.8(2) . . . . ?
O4 Al1 O2 C26 51.1(2) . . . . ?
N2 Al1 O2 C26 -41.5(2) . . . . ?
O2 Al1 O3 C39 55.2(5) . . . . ?
O1 Al1 O3 C39 -74.51(19) . . . . ?
N1 Al1 O3 C39 -164.08(18) . . . . ?
O4 Al1 O3 C39 13.57(18) . . . . ?
N2 Al1 O3 C39 106.40(19) . . . . ?
O8 Al2 O6 C44 -50.5(2) . . . . ?
O7 Al2 O6 C44 -147.9(2) . . . . ?
N4 Al2 O6 C44 124.8(2) . . . . ?
N3 Al2 O6 C44 41.0(2) . . . . ?
O8 Al2 O7 C69 133.9(2) . . . . ?
O6 Al2 O7 C69 -128.4(2) . . . . ?
O9 Al2 O7 C69 50.7(2) . . . . ?
N4 Al2 O7 C69 -34.2(2) . . . . ?
O7 Al2 O8 C82 -99.41(19) . . . . ?
O6 Al2 O8 C82 163.44(18) . . . . ?
O9 Al2 O8 C82 -8.06(18) . . . . ?
N4 Al2 O8 C82 5.5(5) . . . . ?
N3 Al2 O8 C82 76.45(19) . . . . ?
Al1 O1 C1 C6 -28.4(4) . . . . ?
Al1 O1 C1 C2 154.7(2) . . . . ?
O1 C1 C2 C3 -177.0(3) . . . . ?
C6 C1 C2 C3 6.1(4) . . . . ?
O1 C1 C2 C35 6.4(4) . . . . ?
C6 C1 C2 C35 -170.5(3) . . . . ?
C1 C2 C3 C4 -3.4(4) . . . . ?
C35 C2 C3 C4 173.2(3) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C2 C3 C4 C34 -178.2(3) . . . . ?
C3 C4 C5 C6 4.9(5) . . . . ?
C34 C4 C5 C6 -179.1(3) . . . . ?
O1 C1 C6 C7 -11.4(4) . . . . ?
C2 C1 C6 C7 165.5(3) . . . . ?
O1 C1 C6 C5 179.4(3) . . . . ?
C2 C1 C6 C5 -3.7(4) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C4 C5 C6 C7 -171.7(3) . . . . ?
C8 N1 C7 C6 -165.0(3) . . . . ?
Al1 N1 C7 C6 5.4(4) . . . . ?
C1 C6 C7 N1 22.0(5) . . . . ?
C5 C6 C7 N1 -168.5(3) . . . . ?
C7 N1 C8 C9 60.1(3) . . . . ?
Al1 N1 C8 C9 -110.1(2) . . . . ?
C7 N1 C8 C13 -122.4(3) . . . . ?
Al1 N1 C8 C13 67.4(3) . . . . ?
C13 C8 C9 C10 -2.7(4) . . . . ?
N1 C8 C9 C10 174.8(2) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C10 C11 C12 C13 1.4(5) . . . . ?
C10 C11 C12 C33 -174.4(3) . . . . ?
C9 C8 C13 C12 5.2(4) . . . . ?
N1 C8 C13 C12 -172.2(2) . . . . ?
C9 C8 C13 C14 -175.4(2) . . . . ?
N1 C8 C13 C14 7.3(4) . . . . ?
C11 C12 C13 C8 -4.5(4) . . . . ?
C33 C12 C13 C8 171.3(3) . . . . ?
C11 C12 C13 C14 176.0(3) . . . . ?
C33 C12 C13 C14 -8.2(4) . . . . ?
C8 C13 C14 C15 115.0(3) . . . . ?
C12 C13 C14 C15 -65.5(4) . . . . ?
C8 C13 C14 C19 -69.6(4) . . . . ?
C12 C13 C14 C19 109.8(3) . . . . ?
C19 C14 C15 C16 -1.4(4) . . . . ?
C13 C14 C15 C16 174.0(3) . . . . ?
C19 C14 C15 C32 176.5(3) . . . . ?
C13 C14 C15 C32 -8.1(4) . . . . ?
C14 C15 C16 C17 -2.6(5) . . . . ?
C32 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 3.4(5) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C14 -3.8(4) . . . . ?
C17 C18 C19 N2 174.5(3) . . . . ?
C15 C14 C19 C18 4.5(4) . . . . ?
C13 C14 C19 C18 -171.0(3) . . . . ?
C15 C14 C19 N2 -173.8(2) . . . . ?
C13 C14 C19 N2 10.6(4) . . . . ?
C20 N2 C19 C18 71.2(4) . . . . ?
Al1 N2 C19 C18 -102.4(3) . . . . ?
C20 N2 C19 C14 -110.5(3) . . . . ?
Al1 N2 C19 C14 75.9(3) . . . . ?
C19 N2 C20 C21 170.7(3) . . . . ?
Al1 N2 C20 C21 -15.9(4) . . . . ?
N2 C20 C21 C26 -14.2(4) . . . . ?
N2 C20 C21 C22 174.3(3) . . . . ?
C26 C21 C22 C23 -1.2(4) . . . . ?
C20 C21 C22 C23 170.3(3) . . . . ?
C21 C22 C23 C24 -2.8(5) . . . . ?
C21 C22 C23 C31 178.4(3) . . . . ?
C22 C23 C24 C25 2.0(5) . . . . ?
C31 C23 C24 C25 -179.1(3) . . . . ?
C23 C24 C25 C26 2.7(5) . . . . ?
C23 C24 C25 C27 -179.4(3) . . . . ?
Al1 O2 C26 C21 25.5(4) . . . . ?
Al1 O2 C26 C25 -157.01(19) . . . . ?
C22 C21 C26 O2 -176.4(2) . . . . ?
C20 C21 C26 O2 12.4(4) . . . . ?
C22 C21 C26 C25 6.1(4) . . . . ?
C20 C21 C26 C25 -165.1(2) . . . . ?
C24 C25 C26 O2 175.9(2) . . . . ?
C27 C25 C26 O2 -2.1(4) . . . . ?
C24 C25 C26 C21 -6.6(4) . . . . ?
C27 C25 C26 C21 175.4(2) . . . . ?
C24 C25 C27 C30 -114.0(3) . . . . ?
C26 C25 C27 C30 63.8(3) . . . . ?
C24 C25 C27 C28 123.7(3) . . . . ?
C26 C25 C27 C28 -58.5(3) . . . . ?
C24 C25 C27 C29 4.2(4) . . . . ?
C26 C25 C27 C29 -178.0(3) . . . . ?
C3 C2 C35 C37 -112.2(3) . . . . ?
C1 C2 C35 C37 64.2(3) . . . . ?
C3 C2 C35 C38 3.8(4) . . . . ?
C1 C2 C35 C38 -179.8(3) . . . . ?
C3 C2 C35 C36 127.4(3) . . . . ?
C1 C2 C35 C36 -56.2(4) . . . . ?
Al1 O3 C39 C40 -12.0(3) . . . . ?
Al1 O3 C39 C43 -131.5(2) . . . . ?
Al1 O3 C39 C42 107.8(2) . . . . ?
Al1 O4 C40 O5 -172.4(2) . . . . ?
Al1 O4 C40 C39 8.7(3) . . . . ?
C41 O5 C40 O4 4.5(4) . . . . ?
C41 O5 C40 C39 -176.6(2) . . . . ?
O3 C39 C40 O4 0.9(3) . . . . ?
C43 C39 C40 O4 122.2(3) . . . . ?
C42 C39 C40 O4 -119.5(3) . . . . ?
O3 C39 C40 O5 -178.0(2) . . . . ?
C43 C39 C40 O5 -56.7(3) . . . . ?
C42 C39 C40 O5 61.6(3) . . . . ?
Al2 O6 C44 C45 157.46(19) . . . . ?
Al2 O6 C44 C49 -24.4(4) . . . . ?
O6 C44 C45 C46 -174.1(2) . . . . ?
C49 C44 C45 C46 7.8(4) . . . . ?
O6 C44 C45 C78 4.6(4) . . . . ?
C49 C44 C45 C78 -173.5(2) . . . . ?
C44 C45 C46 C47 -3.4(4) . . . . ?
C78 C45 C46 C47 177.9(3) . . . . ?
C45 C46 C47 C48 -1.9(5) . . . . ?
C45 C46 C47 C77 -179.5(3) . . . . ?
C46 C47 C48 C49 2.7(5) . . . . ?
C77 C47 C48 C49 -179.8(3) . . . . ?
C47 C48 C49 C44 1.8(4) . . . . ?
C47 C48 C49 C50 -170.8(3) . . . . ?
O6 C44 C49 C48 174.7(2) . . . . ?
C45 C44 C49 C48 -7.2(4) . . . . ?
O6 C44 C49 C50 -12.9(4) . . . . ?
C45 C44 C49 C50 165.2(2) . . . . ?
C51 N3 C50 C49 -167.5(3) . . . . ?
Al2 N3 C50 C49 15.8(4) . . . . ?
C48 C49 C50 N3 -173.4(3) . . . . ?
C44 C49 C50 N3 14.0(4) . . . . ?
C50 N3 C51 C56 103.2(3) . . . . ?
Al2 N3 C51 C56 -80.3(3) . . . . ?
C50 N3 C51 C52 -78.6(3) . . . . ?
Al2 N3 C51 C52 97.8(3) . . . . ?
C56 C51 C52 C53 1.1(4) . . . . ?
N3 C51 C52 C53 -177.0(2) . . . . ?
C51 C52 C53 C54 1.2(4) . . . . ?
C52 C53 C54 C55 -1.7(4) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C53 C54 C55 C76 177.9(3) . . . . ?
C52 C51 C56 C55 -2.9(4) . . . . ?
N3 C51 C56 C55 175.3(2) . . . . ?
C52 C51 C56 C57 174.3(2) . . . . ?
N3 C51 C56 C57 -7.5(3) . . . . ?
C54 C55 C56 C51 2.4(4) . . . . ?
C76 C55 C56 C51 -175.7(2) . . . . ?
C54 C55 C56 C57 -174.7(2) . . . . ?
C76 C55 C56 C57 7.3(4) . . . . ?
C51 C56 C57 C62 65.1(3) . . . . ?
C55 C56 C57 C62 -117.9(3) . . . . ?
C51 C56 C57 C58 -113.1(3) . . . . ?
C55 C56 C57 C58 63.9(4) . . . . ?
C62 C57 C58 C59 4.1(4) . . . . ?
C56 C57 C58 C59 -177.7(3) . . . . ?
C62 C57 C58 C75 -176.2(3) . . . . ?
C56 C57 C58 C75 2.1(4) . . . . ?
C57 C58 C59 C60 -1.0(5) . . . . ?
C75 C58 C59 C60 179.2(3) . . . . ?
C58 C59 C60 C61 -1.6(5) . . . . ?
C59 C60 C61 C62 1.0(5) . . . . ?
C60 C61 C62 C57 2.1(4) . . . . ?
C60 C61 C62 N4 -174.7(3) . . . . ?
C58 C57 C62 C61 -4.7(4) . . . . ?
C56 C57 C62 C61 177.1(2) . . . . ?
C58 C57 C62 N4 172.0(2) . . . . ?
C56 C57 C62 N4 -6.3(4) . . . . ?
C63 N4 C62 C61 -65.7(3) . . . . ?
Al2 N4 C62 C61 103.0(3) . . . . ?
C63 N4 C62 C57 117.6(3) . . . . ?
Al2 N4 C62 C57 -73.8(3) . . . . ?
C62 N4 C63 C64 159.2(3) . . . . ?
Al2 N4 C63 C64 -9.4(4) . . . . ?
N4 C63 C64 C65 176.3(3) . . . . ?
N4 C63 C64 C69 -16.5(5) . . . . ?
C63 C64 C65 C66 167.1(3) . . . . ?
C69 C64 C65 C66 -0.3(4) . . . . ?
C64 C65 C66 C67 -2.4(4) . . . . ?
C64 C65 C66 C74 -179.7(3) . . . . ?
C65 C66 C67 C68 2.5(4) . . . . ?
C74 C66 C67 C68 179.7(3) . . . . ?
C66 C67 C68 C69 0.3(4) . . . . ?
C66 C67 C68 C70 -177.3(3) . . . . ?
Al2 O7 C69 C64 19.5(4) . . . . ?
Al2 O7 C69 C68 -162.8(2) . . . . ?
C63 C64 C69 O7 13.8(4) . . . . ?
C65 C64 C69 O7 -179.1(2) . . . . ?
C63 C64 C69 C68 -164.0(3) . . . . ?
C65 C64 C69 C68 3.1(4) . . . . ?
C67 C68 C69 O7 179.2(3) . . . . ?
C70 C68 C69 O7 -3.2(4) . . . . ?
C67 C68 C69 C64 -3.0(4) . . . . ?
C70 C68 C69 C64 174.6(3) . . . . ?
C67 C68 C70 C71 115.3(3) . . . . ?
C69 C68 C70 C71 -62.2(4) . . . . ?
C67 C68 C70 C73 -122.7(3) . . . . ?
C69 C68 C70 C73 59.8(3) . . . . ?
C67 C68 C70 C72 -4.6(4) . . . . ?
C69 C68 C70 C72 177.9(3) . . . . ?
C46 C45 C78 C80 110.3(3) . . . . ?
C44 C45 C78 C80 -68.4(3) . . . . ?
C46 C45 C78 C79 -127.2(3) . . . . ?
C44 C45 C78 C79 54.1(3) . . . . ?
C46 C45 C78 C81 -8.2(4) . . . . ?
C44 C45 C78 C81 173.1(3) . . . . ?
Al2 O8 C82 C83 6.6(3) . . . . ?
Al2 O8 C82 C85 123.9(2) . . . . ?
Al2 O8 C82 C86 -114.1(2) . . . . ?
Al2 O9 C83 O10 174.3(2) . . . . ?
Al2 O9 C83 C82 -6.4(3) . . . . ?
C84 O10 C83 O9 -0.4(4) . . . . ?
C84 O10 C83 C82 -179.7(2) . . . . ?
O8 C82 C83 O9 0.7(3) . . . . ?
C85 C82 C83 O9 -119.7(3) . . . . ?
C86 C82 C83 O9 121.4(3) . . . . ?
O8 C82 C83 O10 -179.9(2) . . . . ?
C85 C82 C83 O10 59.6(3) . . . . ?
C86 C82 C83 O10 -59.3(3) . . . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm14266_0m
_database_code_depnum_ccdc_archive 'CCDC 1014461'
_audit_update_record             
;
2014-07-17 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H49 Al N2 O3'
_chemical_formula_weight         692.84

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   12.2232(13)
_cell_length_b                   15.5668(16)
_cell_length_c                   20.211(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3845.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2654
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      21.42

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.095
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39163
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.651
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11764
_reflns_number_gt                7077
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2285 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.11(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11764
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

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
Al1 Al 0.40676(8) 0.30706(7) 0.86072(5) 0.0191(2) Uani 1 1 d . . . . .
O1 O 0.40628(19) 0.40527(14) 0.90367(11) 0.0231(5) Uani 1 1 d . . . . .
O2 O 0.55514(18) 0.30997(15) 0.85679(10) 0.0209(5) Uani 1 1 d . . . . .
O3 O 0.38863(19) 0.20828(14) 0.89826(11) 0.0242(5) Uani 1 1 d . . . . .
N1 N 0.2397(2) 0.31307(18) 0.85876(13) 0.0191(6) Uani 1 1 d . . . . .
N2 N 0.4042(2) 0.31285(18) 0.76225(12) 0.0208(6) Uani 1 1 d . . . . .
C1 C 0.3333(3) 0.4575(2) 0.93079(16) 0.0207(7) Uani 1 1 d . . . . .
C2 C 0.3698(3) 0.5326(2) 0.96394(17) 0.0230(8) Uani 1 1 d . . . . .
C3 C 0.2896(3) 0.5840(2) 0.99301(17) 0.0282(8) Uani 1 1 d . . . . .
H3 H 0.3127 0.6344 1.0156 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1782(3) 0.5663(2) 0.99110(17) 0.0265(8) Uani 1 1 d . . . . .
C5 C 0.1448(3) 0.4941(2) 0.95845(17) 0.0249(8) Uani 1 1 d . . . . .
H5 H 0.0690 0.4807 0.9565 0.030 Uiso 1 1 calc R U . . .
C6 C 0.2209(3) 0.4394(2) 0.92761(16) 0.0203(7) Uani 1 1 d . . . . .
C7 C 0.1803(3) 0.3664(2) 0.89202(16) 0.0228(7) Uani 1 1 d . . . . .
H7 H 0.1036 0.3564 0.8930 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1864(3) 0.2443(2) 0.82371(17) 0.0208(7) Uani 1 1 d . . . . .
C9 C 0.1504(3) 0.1711(2) 0.85597(18) 0.0240(8) Uani 1 1 d . . . . .
H9 H 0.1535 0.1671 0.9028 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1101(3) 0.1041(2) 0.81855(18) 0.0266(8) Uani 1 1 d . . . . .
H10 H 0.0830 0.0542 0.8400 0.032 Uiso 1 1 calc R U . . .
C11 C 0.1086(3) 0.1087(2) 0.75056(18) 0.0262(8) Uani 1 1 d . . . . .
H11 H 0.0827 0.0609 0.7258 0.031 Uiso 1 1 calc R U . . .
C12 C 0.1441(3) 0.1818(2) 0.71737(17) 0.0245(8) Uani 1 1 d . . . . .
C13 C 0.1818(3) 0.2512(2) 0.75517(17) 0.0202(7) Uani 1 1 d . . . . .
C14 C 0.2144(3) 0.3344(2) 0.72456(16) 0.0225(7) Uani 1 1 d . . . . .
C15 C 0.1354(3) 0.3896(2) 0.69641(18) 0.0270(8) Uani 1 1 d . . . . .
C16 C 0.1691(3) 0.4654(2) 0.66719(18) 0.0315(9) Uani 1 1 d . . . . .
H16 H 0.1162 0.5020 0.6474 0.038 Uiso 1 1 calc R U . . .
C17 C 0.2777(3) 0.4890(3) 0.66610(19) 0.0337(9) Uani 1 1 d . . . . .
H17 H 0.2992 0.5405 0.6444 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3557(3) 0.4379(2) 0.69663(17) 0.0269(8) Uani 1 1 d . . . . .
H18 H 0.4303 0.4548 0.6971 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3232(3) 0.3616(2) 0.72648(16) 0.0223(7) Uani 1 1 d . . . . .
C20 C 0.4839(3) 0.2812(2) 0.72700(16) 0.0212(7) Uani 1 1 d . . . . .
H20 H 0.4743 0.2810 0.6804 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5840(3) 0.2468(2) 0.75159(16) 0.0198(7) Uani 1 1 d . . . . .
C22 C 0.6536(3) 0.2028(2) 0.70813(17) 0.0248(8) Uani 1 1 d . . . . .
H22 H 0.6286 0.1898 0.6648 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7564(3) 0.1782(2) 0.72649(17) 0.0278(8) Uani 1 1 d . . . . .
C24 C 0.7922(3) 0.2027(2) 0.78982(16) 0.0239(8) Uani 1 1 d . . . . .
H24 H 0.8644 0.1871 0.8025 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7299(3) 0.2477(2) 0.83480(16) 0.0204(7) Uani 1 1 d . . . . .
C26 C 0.6204(3) 0.2680(2) 0.81633(16) 0.0182(7) Uani 1 1 d . . . . .
C27 C 0.7760(3) 0.2759(2) 0.90210(17) 0.0236(8) Uani 1 1 d . . . . .
C28 C 0.7788(3) 0.3743(2) 0.90445(19) 0.0324(9) Uani 1 1 d . . . . .
H28A H 0.8050 0.3931 0.9479 0.049 Uiso 1 1 calc R U . . .
H28B H 0.7050 0.3969 0.8969 0.049 Uiso 1 1 calc R U . . .
H28C H 0.8281 0.3958 0.8700 0.049 Uiso 1 1 calc R U . . .
C29 C 0.7064(3) 0.2411(3) 0.95938(17) 0.0333(9) Uani 1 1 d . . . . .
H29A H 0.7007 0.1785 0.9557 0.050 Uiso 1 1 calc R U . . .
H29B H 0.6331 0.2665 0.9574 0.050 Uiso 1 1 calc R U . . .
H29C H 0.7410 0.2560 1.0016 0.050 Uiso 1 1 calc R U . . .
C30 C 0.8924(3) 0.2431(3) 0.91282(19) 0.0355(9) Uani 1 1 d . . . . .
H30A H 0.8924 0.1801 0.9124 0.053 Uiso 1 1 calc R U . . .
H30B H 0.9197 0.2636 0.9556 0.053 Uiso 1 1 calc R U . . .
H30C H 0.9398 0.2644 0.8773 0.053 Uiso 1 1 calc R U . . .
C31 C 0.8291(3) 0.1267(3) 0.68154(19) 0.0413(11) Uani 1 1 d . . . . .
H31A H 0.7936 0.1200 0.6384 0.062 Uiso 1 1 calc R U . . .
H31B H 0.8421 0.0700 0.7010 0.062 Uiso 1 1 calc R U . . .
H31C H 0.8991 0.1566 0.6759 0.062 Uiso 1 1 calc R U . . .
C32 C 0.0149(3) 0.3679(3) 0.7015(2) 0.0361(10) Uani 1 1 d . . . . .
H32A H -0.0276 0.4094 0.6756 0.054 Uiso 1 1 calc R U . . .
H32B H -0.0080 0.3705 0.7479 0.054 Uiso 1 1 calc R U . . .
H32C H 0.0023 0.3100 0.6842 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1463(3) 0.1837(3) 0.64291(17) 0.0336(9) Uani 1 1 d . . . . .
H33A H 0.1446 0.1248 0.6258 0.050 Uiso 1 1 calc R U . . .
H33B H 0.2133 0.2123 0.6279 0.050 Uiso 1 1 calc R U . . .
H33C H 0.0824 0.2152 0.6265 0.050 Uiso 1 1 calc R U . . .
C34 C 0.0967(3) 0.6280(3) 1.0224(2) 0.0373(9) Uani 1 1 d . . . . .
H34A H 0.0604 0.6614 0.9877 0.056 Uiso 1 1 calc R U . . .
H34B H 0.1354 0.6671 1.0524 0.056 Uiso 1 1 calc R U . . .
H34C H 0.0420 0.5954 1.0474 0.056 Uiso 1 1 calc R U . . .
C35 C 0.4917(3) 0.5525(2) 0.96937(19) 0.0281(8) Uani 1 1 d . . . . .
C36 C 0.5115(4) 0.6389(3) 1.0044(3) 0.0546(14) Uani 1 1 d . . . . .
H36A H 0.4742 0.6848 0.9801 0.082 Uiso 1 1 calc R U . . .
H36B H 0.5902 0.6508 1.0058 0.082 Uiso 1 1 calc R U . . .
H36C H 0.4828 0.6361 1.0496 0.082 Uiso 1 1 calc R U . . .
C37 C 0.5480(3) 0.4818(3) 1.00979(19) 0.0368(10) Uani 1 1 d . . . . .
H37A H 0.5175 0.4807 1.0546 0.055 Uiso 1 1 calc R U . . .
H37B H 0.6267 0.4933 1.0121 0.055 Uiso 1 1 calc R U . . .
H37C H 0.5358 0.4260 0.9885 0.055 Uiso 1 1 calc R U . . .
C38 C 0.5451(3) 0.5581(3) 0.9009(2) 0.0369(10) Uani 1 1 d . . . . .
H38A H 0.5401 0.5021 0.8789 0.055 Uiso 1 1 calc R U . . .
H38B H 0.6221 0.5743 0.9057 0.055 Uiso 1 1 calc R U . . .
H38C H 0.5071 0.6014 0.8742 0.055 Uiso 1 1 calc R U . . .
C39 C 0.4522(3) 0.1334(2) 0.90341(19) 0.0271(8) Uani 1 1 d . . . . .
H39A H 0.4643 0.1197 0.9507 0.033 Uiso 1 1 calc R U . . .
H39B H 0.5244 0.1433 0.8826 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3964(3) 0.0587(2) 0.87000(17) 0.0250(8) Uani 1 1 d . . . . .
C41 C 0.3909(3) 0.0554(2) 0.80133(18) 0.0301(8) Uani 1 1 d . . . . .
H41 H 0.4233 0.0998 0.7757 0.036 Uiso 1 1 calc R U . . .
C42 C 0.3387(3) -0.0121(3) 0.7701(2) 0.0361(10) Uani 1 1 d . . . . .
H42 H 0.3362 -0.0139 0.7231 0.043 Uiso 1 1 calc R U . . .
C43 C 0.2905(3) -0.0765(3) 0.8061(2) 0.0378(10) Uani 1 1 d . . . . .
H43 H 0.2539 -0.1222 0.7843 0.045 Uiso 1 1 calc R U . . .
C44 C 0.2955(3) -0.0744(3) 0.8741(2) 0.0429(11) Uani 1 1 d . . . . .
H44 H 0.2632 -0.1192 0.8994 0.052 Uiso 1 1 calc R U . . .
C45 C 0.3480(3) -0.0066(2) 0.9057(2) 0.0331(9) Uani 1 1 d . . . . .
H45 H 0.3505 -0.0052 0.9526 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.729(2) . ?
Al1 O1 1.758(2) . ?
Al1 O2 1.816(2) . ?
Al1 N2 1.992(3) . ?
Al1 N1 2.044(3) . ?
O1 C1 1.326(4) . ?
O2 C26 1.316(4) . ?
O3 C39 1.405(4) . ?
N1 C7 1.292(4) . ?
N1 C8 1.440(4) . ?
N2 C20 1.304(4) . ?
N2 C19 1.442(4) . ?
C1 C6 1.404(5) . ?
C1 C2 1.419(5) . ?
C2 C3 1.395(5) . ?
C2 C35 1.526(5) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(5) . ?
C4 C34 1.522(5) . ?
C5 C6 1.407(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.385(5) . ?
C8 C13 1.391(5) . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.401(5) . ?
C12 C33 1.505(5) . ?
C13 C14 1.490(5) . ?
C14 C19 1.396(5) . ?
C14 C15 1.411(5) . ?
C15 C16 1.383(5) . ?
C15 C32 1.515(5) . ?
C16 C17 1.377(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(5) . ?
C18 H18 0.9500 . ?
C20 C21 1.425(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(5) . ?
C21 C26 1.421(4) . ?
C22 C23 1.365(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(5) . ?
C23 C31 1.502(5) . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(5) . ?
C25 C27 1.536(5) . ?
C27 C30 1.528(5) . ?
C27 C28 1.533(5) . ?
C27 C29 1.535(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C38 1.533(5) . ?
C35 C37 1.535(5) . ?
C35 C36 1.538(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.507(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C45 1.380(5) . ?
C40 C41 1.391(5) . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(5) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

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
_geom_angle_publ_flag
O3 Al1 O1 123.80(11) . . ?
O3 Al1 O2 99.75(12) . . ?
O1 Al1 O2 90.19(11) . . ?
O3 Al1 N2 118.46(12) . . ?
O1 Al1 N2 116.99(13) . . ?
O2 Al1 N2 88.32(11) . . ?
O3 Al1 N1 85.48(12) . . ?
O1 Al1 N1 88.08(11) . . ?
O2 Al1 N1 174.58(12) . . ?
N2 Al1 N1 87.89(12) . . ?
C1 O1 Al1 137.7(2) . . ?
C26 O2 Al1 128.3(2) . . ?
C39 O3 Al1 134.4(2) . . ?
C7 N1 C8 118.6(3) . . ?
C7 N1 Al1 125.5(2) . . ?
C8 N1 Al1 115.3(2) . . ?
C20 N2 C19 116.0(3) . . ?
C20 N2 Al1 121.1(2) . . ?
C19 N2 Al1 122.3(2) . . ?
O1 C1 C6 121.1(3) . . ?
O1 C1 C2 119.2(3) . . ?
C6 C1 C2 119.7(3) . . ?
C3 C2 C1 116.8(3) . . ?
C3 C2 C35 122.6(3) . . ?
C1 C2 C35 120.6(3) . . ?
C4 C3 C2 124.2(3) . . ?
C4 C3 H3 117.9 . . ?
C2 C3 H3 117.9 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C34 121.6(4) . . ?
C3 C4 C34 120.3(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 C7 121.4(3) . . ?
C5 C6 C7 118.3(3) . . ?
N1 C7 C6 125.2(3) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
C9 C8 C13 121.3(3) . . ?
C9 C8 N1 121.6(3) . . ?
C13 C8 N1 116.8(3) . . ?
C10 C9 C8 118.5(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 118.1(3) . . ?
C11 C12 C33 120.3(3) . . ?
C13 C12 C33 121.6(3) . . ?
C8 C13 C12 119.8(3) . . ?
C8 C13 C14 118.0(3) . . ?
C12 C13 C14 122.1(3) . . ?
C19 C14 C15 118.6(3) . . ?
C19 C14 C13 120.4(3) . . ?
C15 C14 C13 120.9(3) . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 C32 120.5(3) . . ?
C14 C15 C32 120.2(3) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.1(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C14 121.3(3) . . ?
C18 C19 N2 118.1(3) . . ?
C14 C19 N2 120.6(3) . . ?
N2 C20 C21 126.4(3) . . ?
N2 C20 H20 116.8 . . ?
C21 C20 H20 116.8 . . ?
C22 C21 C26 120.0(3) . . ?
C22 C21 C20 119.1(3) . . ?
C26 C21 C20 120.2(3) . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 117.3(3) . . ?
C22 C23 C31 122.0(3) . . ?
C24 C23 C31 120.7(3) . . ?
C25 C24 C23 124.5(3) . . ?
C25 C24 H24 117.7 . . ?
C23 C24 H24 117.7 . . ?
C24 C25 C26 117.3(3) . . ?
C24 C25 C27 121.8(3) . . ?
C26 C25 C27 120.9(3) . . ?
O2 C26 C21 119.9(3) . . ?
O2 C26 C25 121.1(3) . . ?
C21 C26 C25 118.9(3) . . ?
C30 C27 C28 108.0(3) . . ?
C30 C27 C29 106.9(3) . . ?
C28 C27 C29 110.0(3) . . ?
C30 C27 C25 111.8(3) . . ?
C28 C27 C25 108.7(3) . . ?
C29 C27 C25 111.3(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C23 C31 H31A 109.5 . . ?
C23 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C23 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C15 C32 H32A 109.5 . . ?
C15 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C15 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C12 C33 H33A 109.5 . . ?
C12 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C12 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C4 C34 H34A 109.5 . . ?
C4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C35 C38 111.2(3) . . ?
C2 C35 C37 109.3(3) . . ?
C38 C35 C37 109.3(3) . . ?
C2 C35 C36 111.4(3) . . ?
C38 C35 C36 107.4(3) . . ?
C37 C35 C36 108.2(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C40 110.9(3) . . ?
O3 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C45 C40 C41 118.2(3) . . ?
C45 C40 C39 121.9(3) . . ?
C41 C40 C39 119.9(3) . . ?
C42 C41 C40 120.5(4) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C43 C42 C41 120.7(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C40 C45 C44 121.2(4) . . ?
C40 C45 H45 119.4 . . ?
C44 C45 H45 119.4 . . ?

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
_geom_torsion_publ_flag
O3 Al1 O1 C1 -76.2(3) . . . . ?
O2 Al1 O1 C1 -178.0(3) . . . . ?
N2 Al1 O1 C1 93.7(3) . . . . ?
N1 Al1 O1 C1 7.1(3) . . . . ?
O3 Al1 O2 C26 75.3(3) . . . . ?
O1 Al1 O2 C26 -160.3(3) . . . . ?
N2 Al1 O2 C26 -43.3(3) . . . . ?
O1 Al1 O3 C39 -120.1(3) . . . . ?
O2 Al1 O3 C39 -23.3(3) . . . . ?
N2 Al1 O3 C39 70.1(3) . . . . ?
N1 Al1 O3 C39 155.3(3) . . . . ?
Al1 O1 C1 C6 -1.6(5) . . . . ?
Al1 O1 C1 C2 178.0(2) . . . . ?
O1 C1 C2 C3 -178.4(3) . . . . ?
C6 C1 C2 C3 1.2(5) . . . . ?
O1 C1 C2 C35 -0.9(5) . . . . ?
C6 C1 C2 C35 178.6(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C35 C2 C3 C4 -177.7(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C2 C3 C4 C34 -178.0(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C34 C4 C5 C6 177.6(3) . . . . ?
O1 C1 C6 C5 178.0(3) . . . . ?
C2 C1 C6 C5 -1.6(5) . . . . ?
O1 C1 C6 C7 -3.3(5) . . . . ?
C2 C1 C6 C7 177.1(3) . . . . ?
C4 C5 C6 C1 1.0(5) . . . . ?
C4 C5 C6 C7 -177.7(3) . . . . ?
C8 N1 C7 C6 -177.9(3) . . . . ?
Al1 N1 C7 C6 10.8(5) . . . . ?
C1 C6 C7 N1 -2.2(5) . . . . ?
C5 C6 C7 N1 176.5(3) . . . . ?
C7 N1 C8 C9 -78.7(4) . . . . ?
Al1 N1 C8 C9 93.4(3) . . . . ?
C7 N1 C8 C13 107.1(4) . . . . ?
Al1 N1 C8 C13 -80.7(3) . . . . ?
C13 C8 C9 C10 0.4(5) . . . . ?
N1 C8 C9 C10 -173.5(3) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
C9 C10 C11 C12 -2.1(6) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C12 C33 177.3(3) . . . . ?
C9 C8 C13 C12 -2.5(5) . . . . ?
N1 C8 C13 C12 171.7(3) . . . . ?
C9 C8 C13 C14 175.6(3) . . . . ?
N1 C8 C13 C14 -10.3(5) . . . . ?
C11 C12 C13 C8 2.3(5) . . . . ?
C33 C12 C13 C8 -175.0(3) . . . . ?
C11 C12 C13 C14 -175.7(3) . . . . ?
C33 C12 C13 C14 7.1(5) . . . . ?
C8 C13 C14 C19 68.4(4) . . . . ?
C12 C13 C14 C19 -113.6(4) . . . . ?
C8 C13 C14 C15 -108.0(4) . . . . ?
C12 C13 C14 C15 70.0(5) . . . . ?
C19 C14 C15 C16 4.9(5) . . . . ?
C13 C14 C15 C16 -178.6(3) . . . . ?
C19 C14 C15 C32 -171.9(3) . . . . ?
C13 C14 C15 C32 4.6(5) . . . . ?
C14 C15 C16 C17 -1.3(6) . . . . ?
C32 C15 C16 C17 175.5(4) . . . . ?
C15 C16 C17 C18 -2.2(6) . . . . ?
C16 C17 C18 C19 1.9(6) . . . . ?
C17 C18 C19 C14 1.9(5) . . . . ?
C17 C18 C19 N2 -175.3(3) . . . . ?
C15 C14 C19 C18 -5.3(5) . . . . ?
C13 C14 C19 C18 178.2(3) . . . . ?
C15 C14 C19 N2 171.9(3) . . . . ?
C13 C14 C19 N2 -4.6(5) . . . . ?
C20 N2 C19 C18 -65.1(4) . . . . ?
Al1 N2 C19 C18 106.8(3) . . . . ?
C20 N2 C19 C14 117.6(4) . . . . ?
Al1 N2 C19 C14 -70.4(4) . . . . ?
C19 N2 C20 C21 166.1(3) . . . . ?
Al1 N2 C20 C21 -6.0(5) . . . . ?
N2 C20 C21 C22 169.9(3) . . . . ?
N2 C20 C21 C26 -19.7(5) . . . . ?
C26 C21 C22 C23 0.9(5) . . . . ?
C20 C21 C22 C23 171.4(3) . . . . ?
C21 C22 C23 C24 -3.3(6) . . . . ?
C21 C22 C23 C31 176.5(4) . . . . ?
C22 C23 C24 C25 1.7(6) . . . . ?
C31 C23 C24 C25 -178.1(4) . . . . ?
C23 C24 C25 C26 2.3(5) . . . . ?
C23 C24 C25 C27 -177.2(3) . . . . ?
Al1 O2 C26 C21 30.4(4) . . . . ?
Al1 O2 C26 C25 -153.5(2) . . . . ?
C22 C21 C26 O2 179.4(3) . . . . ?
C20 C21 C26 O2 9.0(5) . . . . ?
C22 C21 C26 C25 3.1(5) . . . . ?
C20 C21 C26 C25 -167.2(3) . . . . ?
C24 C25 C26 O2 179.2(3) . . . . ?
C27 C25 C26 O2 -1.3(5) . . . . ?
C24 C25 C26 C21 -4.6(5) . . . . ?
C27 C25 C26 C21 174.9(3) . . . . ?
C24 C25 C27 C30 -3.6(5) . . . . ?
C26 C25 C27 C30 176.9(3) . . . . ?
C24 C25 C27 C28 115.6(4) . . . . ?
C26 C25 C27 C28 -64.0(4) . . . . ?
C24 C25 C27 C29 -123.1(4) . . . . ?
C26 C25 C27 C29 57.4(4) . . . . ?
C3 C2 C35 C38 -125.1(4) . . . . ?
C1 C2 C35 C38 57.6(4) . . . . ?
C3 C2 C35 C37 114.1(4) . . . . ?
C1 C2 C35 C37 -63.2(4) . . . . ?
C3 C2 C35 C36 -5.3(5) . . . . ?
C1 C2 C35 C36 177.4(3) . . . . ?
Al1 O3 C39 C40 -116.5(3) . . . . ?
O3 C39 C40 C45 -106.4(4) . . . . ?
O3 C39 C40 C41 72.2(4) . . . . ?
C45 C40 C41 C42 -0.4(5) . . . . ?
C39 C40 C41 C42 -179.1(3) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C42 C43 C44 C45 0.9(6) . . . . ?
C41 C40 C45 C44 0.4(6) . . . . ?
C39 C40 C45 C44 179.1(3) . . . . ?
C43 C44 C45 C40 -0.6(6) . . . . ?

_refine_diff_density_max         0.238
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.058

_shelxl_version_number           2014-3

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dm14499
_database_code_depnum_ccdc_archive 'CCDC 1063153'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;
_audit_creation_date             2014-09-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H44 N2 O2'
_chemical_formula_sum            'C38 H44 N2 O2'
_chemical_formula_weight         560.75
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A e a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'

_cell_length_a                   9.9750(19)
_cell_length_b                   30.060(7)
_cell_length_c                   10.719(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3214.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2613
_cell_measurement_temperature    130
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0878 before and 0.0691 after correction.
The Ratio of minimum to maximum transmission is 0.7472.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15858
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.947
_diffrn_reflns_theta_min         1.355
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.782
_reflns_Friedel_fraction_max     0.683
_reflns_number_gt                3392
_reflns_number_total             4310
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1095 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.019
_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)+(0.0676P)²+0.1481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1350
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C)
2.c Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O -0.45564(18) 0.11813(6) -0.01609(16) 0.0287(4) Uani 1 1 d . . . . .
H1 H -0.4802 0.0927 0.0070 0.043 Uiso 1 1 calc GR . . . .
N1 N -0.60835(19) 0.04895(6) -0.01077(19) 0.0215(4) Uani 1 1 d . . . . .
C1 C -0.5225(3) -0.06764(9) 0.3016(3) 0.0285(5) Uani 1 1 d . . . . .
H1A H -0.4628 -0.0464 0.3431 0.043 Uiso 1 1 calc GR . . . .
H1B H -0.4689 -0.0888 0.2532 0.043 Uiso 1 1 calc GR . . . .
H1C H -0.5747 -0.0838 0.3645 0.043 Uiso 1 1 calc GR . . . .
C2 C -0.6161(2) -0.04304(7) 0.2157(2) 0.0217(5) Uani 1 1 d . . . . .
C3 C -0.7501(3) -0.05646(8) 0.2064(2) 0.0256(5) Uani 1 1 d . . . . .
H3 H -0.7821 -0.0797 0.2584 0.031 Uiso 1 1 calc R . . . .
C4 C -0.8363(2) -0.03651(8) 0.1230(3) 0.0291(6) Uani 1 1 d . . . . .
H4 H -0.9267 -0.0463 0.1174 0.035 Uiso 1 1 calc R . . . .
C5 C -0.7918(2) -0.00221(8) 0.0473(3) 0.0266(5) Uani 1 1 d . . . . .
H5 H -0.8510 0.0114 -0.0107 0.032 Uiso 1 1 calc R . . . .
C6 C -0.6592(2) 0.01224(7) 0.0570(2) 0.0203(5) Uani 1 1 d . . . . .
C7 C -0.5711(2) -0.00787(7) 0.1423(2) 0.0180(4) Uani 1 1 d . . . . .
C8 C -0.6420(2) 0.05704(7) -0.1232(2) 0.0215(5) Uani 1 1 d . . . . .
H8 H -0.6984 0.0366 -0.1658 0.026 Uiso 1 1 calc R . . . .
C9 C -0.5959(2) 0.09682(7) -0.1879(2) 0.0198(4) Uani 1 1 d . . . . .
C10 C -0.6458(2) 0.10615(8) -0.3064(2) 0.0230(5) Uani 1 1 d . . . . .
H10 H -0.7070 0.0860 -0.3440 0.028 Uiso 1 1 calc R . . . .
C11 C -0.6083(2) 0.14396(8) -0.3704(2) 0.0249(5) Uani 1 1 d . . . . .
C12 C -0.5178(2) 0.17281(7) -0.3111(2) 0.0238(5) Uani 1 1 d . . . . .
H12 H -0.4912 0.1989 -0.3545 0.029 Uiso 1 1 calc R . . . .
C13 C -0.4648(2) 0.16569(7) -0.1935(2) 0.0204(4) Uani 1 1 d . . . . .
C14 C -0.5053(2) 0.12665(7) -0.1306(2) 0.0210(4) Uani 1 1 d . . . . .
C15 C -0.3675(3) 0.19884(7) -0.1323(2) 0.0256(5) Uani 1 1 d . . . . .
C16 C -0.2322(3) 0.17639(9) -0.1073(3) 0.0381(7) Uani 1 1 d . . . . .
H16A H -0.1949 0.1654 -0.1861 0.057 Uiso 1 1 calc GR . . . .
H16B H -0.2449 0.1514 -0.0497 0.057 Uiso 1 1 calc GR . . . .
H16C H -0.1703 0.1980 -0.0704 0.057 Uiso 1 1 calc GR . . . .
C17 C -0.4280(3) 0.21641(9) -0.0105(3) 0.0336(6) Uani 1 1 d . . . . .
H17A H -0.4396 0.1917 0.0483 0.050 Uiso 1 1 calc GR . . . .
H17B H -0.5153 0.2300 -0.0278 0.050 Uiso 1 1 calc GR . . . .
H17C H -0.3679 0.2387 0.0259 0.050 Uiso 1 1 calc GR . . . .
C18 C -0.3410(3) 0.23907(8) -0.2171(3) 0.0352(6) Uani 1 1 d . . . . .
H18A H -0.4249 0.2553 -0.2306 0.053 Uiso 1 1 calc GR . . . .
H18B H -0.3058 0.2288 -0.2974 0.053 Uiso 1 1 calc GR . . . .
H18C H -0.2754 0.2588 -0.1773 0.053 Uiso 1 1 calc GR . . . .
C19 C -0.6627(3) 0.15464(10) -0.4975(3) 0.0366(7) Uani 1 1 d . . . . .
H19A H -0.7450 0.1722 -0.4889 0.055 Uiso 1 1 calc GR . . . .
H19B H -0.6827 0.1269 -0.5420 0.055 Uiso 1 1 calc GR . . . .
H19C H -0.5961 0.1718 -0.5445 0.055 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8400 . ?
O1 C14 1.348(3) . ?
N1 C6 1.415(3) . ?
N1 C8 1.274(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.506(3) . ?
C2 C3 1.400(3) . ?
C2 C7 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(3) . ?
C6 C7 1.405(3) . ?
C7 C7 1.495(4) 2_455 ?
C8 H8 0.9500 . ?
C8 C9 1.457(3) . ?
C9 C10 1.393(3) . ?
C9 C14 1.414(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(3) . ?
C11 C12 1.404(3) . ?
C11 C19 1.501(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(3) . ?
C13 C14 1.413(3) . ?
C13 C15 1.539(3) . ?
C15 C16 1.532(4) . ?
C15 C17 1.532(4) . ?
C15 C18 1.536(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
_geom_angle_publ_flag
C14 O1 H1 109.5 . . ?
C8 N1 C6 122.7(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 119.6(2) . . ?
C7 C2 C1 121.2(2) . . ?
C7 C2 C3 119.1(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 N1 123.0(2) . . ?
C5 C6 C7 120.5(2) . . ?
C7 C6 N1 116.4(2) . . ?
C2 C7 C6 119.5(2) . . ?
C2 C7 C7 123.1(2) . 2_455 ?
C6 C7 C7 117.20(18) . 2_455 ?
N1 C8 H8 119.2 . . ?
N1 C8 C9 121.6(2) . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 C14 119.8(2) . . ?
C14 C9 C8 121.0(2) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.5(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C12 117.3(2) . . ?
C10 C11 C19 122.0(2) . . ?
C12 C11 C19 120.7(2) . . ?
C11 C12 H12 117.9 . . ?
C13 C12 C11 124.2(2) . . ?
C13 C12 H12 117.9 . . ?
C12 C13 C14 117.1(2) . . ?
C12 C13 C15 122.0(2) . . ?
C14 C13 C15 121.0(2) . . ?
O1 C14 C9 120.7(2) . . ?
O1 C14 C13 119.2(2) . . ?
C13 C14 C9 120.1(2) . . ?
C16 C15 C13 110.17(19) . . ?
C16 C15 C18 107.4(2) . . ?
C17 C15 C13 109.7(2) . . ?
C17 C15 C16 110.5(2) . . ?
C17 C15 C18 107.5(2) . . ?
C18 C15 C13 111.5(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
O1 H1 N1 0.84 1.84 2.578(3) 145.2 .

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
_geom_torsion_publ_flag
N1 C6 C7 C2 177.5(2) . . . . ?
N1 C6 C7 C7 -7.0(3) . . . 2_455 ?
N1 C8 C9 C10 -174.0(2) . . . . ?
N1 C8 C9 C14 3.9(3) . . . . ?
C1 C2 C3 C4 -175.9(2) . . . . ?
C1 C2 C7 C6 175.6(2) . . . . ?
C1 C2 C7 C7 0.3(3) . . . 2_455 ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C2 C7 C6 -2.5(3) . . . . ?
C3 C2 C7 C7 -177.8(2) . . . 2_455 ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 N1 -175.7(2) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C2 1.3(3) . . . . ?
C5 C6 C7 C7 176.9(2) . . . 2_455 ?
C6 N1 C8 C9 175.4(2) . . . . ?
C7 C2 C3 C4 2.2(4) . . . . ?
C8 N1 C6 C5 -38.4(4) . . . . ?
C8 N1 C6 C7 145.6(2) . . . . ?
C8 C9 C10 C11 178.2(2) . . . . ?
C8 C9 C14 O1 2.3(3) . . . . ?
C8 C9 C14 C13 -178.2(2) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C9 C10 C11 C19 -179.2(2) . . . . ?
C10 C9 C14 O1 -179.8(2) . . . . ?
C10 C9 C14 C13 -0.3(3) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C15 -179.1(2) . . . . ?
C12 C13 C14 O1 179.6(2) . . . . ?
C12 C13 C14 C9 0.1(3) . . . . ?
C12 C13 C15 C16 -118.6(3) . . . . ?
C12 C13 C15 C17 119.5(2) . . . . ?
C12 C13 C15 C18 0.5(3) . . . . ?
C14 C9 C10 C11 0.4(3) . . . . ?
C14 C13 C15 C16 62.2(3) . . . . ?
C14 C13 C15 C17 -59.7(3) . . . . ?
C14 C13 C15 C18 -178.7(2) . . . . ?
C15 C13 C14 O1 -1.2(3) . . . . ?
C15 C13 C14 C9 179.3(2) . . . . ?
C19 C11 C12 C13 179.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_dm14606_0m
_database_code_depnum_ccdc_archive 'CCDC 1063156'
_audit_update_record             
;
2015-05-05 deposited with the CCDC.
2016-03-01 downloaded from the CCDC.
;
_audit_creation_date             2014-10-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H48 Al N2 O5'
_chemical_formula_sum            'C42 H48 Al N2 O5'
_chemical_formula_weight         687.80
_chemical_melting_point          ?
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'
Al Al 0.0645 0.0514 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.950(3)
_cell_length_b                   16.296(3)
_cell_length_c                   21.630(4)
_cell_angle_alpha                91.070(3)
_cell_angle_beta                 95.849(3)
_cell_angle_gamma                114.041(3)
_cell_volume                     4457.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6368
_cell_measurement_temperature    130
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0889 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.7709.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.025
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_unetI/netI     0.1319
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44848
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         0.948
_diffrn_ambient_temperature      130
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11125
_reflns_number_total             17512
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         17512
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0787
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0883P)²+2.0144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2097
_refine_ls_wR_factor_ref         0.2237
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39-C40 = C39'-C40 = C81-C82 = C81'-C82
 1.5 with sigma of 0.01
 H39C-H49C
 2.05 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C39 \\sim C39' \\sim C40 \\sim C41: within 1.7A with sigma of 0.005 and sigma
for terminal atoms of 0.01
C81 \\sim C81' \\sim C82 \\sim C83: within 1.7A with sigma of 0.005 and sigma
for terminal atoms of 0.01
4. Others
 Fixed Sof: C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) C81'(0.5) H81D(0.5)
 H81E(0.5) H81F(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C39'(0.5) H39D(0.5)
 H39E(0.5) H39F(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C57(H57),
 C59(H59), C61(H61), C69(H69), C71(H71), C73(H73), C2(H2), C3(H3), C4(H4),
 C10(H10), C11(H11), C12(H12), C15(H15), C17(H17), C19(H19), C27(H27), C29(H29),
  C31(H31)
5.b Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C56(H56A,H56B,H56C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C77(H77A,H77B,H77C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C),
 C81'(H81D,H81E,H81F), C84(H84A,H84B,H84C), C7(H7A,H7B,H7C), C14(H14A,H14B,
 H14C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C39'(H39D,H39E,H39F), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Al2 Al 0.51698(8) 0.36436(6) 0.18654(4) 0.0261(2) Uani 1 1 d . . . . .
O6 O 0.47326(17) 0.44951(13) 0.16076(9) 0.0293(5) Uani 1 1 d . . . . .
O7 O 0.48881(17) 0.30253(13) 0.11075(9) 0.0294(5) Uani 1 1 d . . . . .
O8 O 0.39654(18) 0.29207(14) 0.21650(10) 0.0322(5) Uani 1 1 d . . . . .
O9 O 0.57336(17) 0.27816(13) 0.22675(10) 0.0290(5) Uani 1 1 d . . . . .
O10 O 0.5243(2) 0.16359(16) 0.28857(12) 0.0477(7) Uani 1 1 d . . . . .
N3 N 0.5733(2) 0.44004(16) 0.27117(12) 0.0297(6) Uani 1 1 d . . . . .
N4 N 0.6691(2) 0.43252(16) 0.16550(12) 0.0280(6) Uani 1 1 d . . . . .
C43 C 0.6622(3) 0.4386(2) 0.31036(14) 0.0330(8) Uani 1 1 d . . . . .
C44 C 0.6471(3) 0.3832(2) 0.36049(15) 0.0416(9) Uani 1 1 d . . . . .
H44 H 0.5783 0.3501 0.3718 0.050 Uiso 1 1 calc R . . . .
C45 C 0.7346(4) 0.3779(3) 0.39316(17) 0.0503(11) Uani 1 1 d . . . . .
H45 H 0.7265 0.3418 0.4278 0.060 Uiso 1 1 calc R . . . .
C46 C 0.8345(4) 0.4254(3) 0.37541(18) 0.0505(10) Uani 1 1 d . . . . .
H46 H 0.8932 0.4183 0.3970 0.061 Uiso 1 1 calc R . . . .
C47 C 0.8513(3) 0.4828(3) 0.32710(17) 0.0462(10) Uani 1 1 d . . . . .
C48 C 0.7629(3) 0.4909(2) 0.29456(15) 0.0355(8) Uani 1 1 d . . . . .
C49 C 0.9610(4) 0.5344(3) 0.3103(2) 0.0694(13) Uani 1 1 d . . . . .
H49A H 0.9908 0.5950 0.3311 0.104 Uiso 1 1 calc GR . . . .
H49B H 0.9582 0.5387 0.2651 0.104 Uiso 1 1 calc GR . . . .
H49C H 1.0055 0.5030 0.3239 0.104 Uiso 1 1 calc DGR . . . .
C50 C 0.7728(3) 0.5565(2) 0.24540(16) 0.0354(8) Uani 1 1 d . . . . .
C51 C 0.8217(3) 0.6498(2) 0.26221(19) 0.0472(10) Uani 1 1 d . . . . .
C52 C 0.8306(4) 0.7089(2) 0.2155(2) 0.0597(12) Uani 1 1 d . . . . .
H52 H 0.8648 0.7719 0.2259 0.072 Uiso 1 1 calc R . . . .
C53 C 0.7910(3) 0.6784(2) 0.1545(2) 0.0523(10) Uani 1 1 d . . . . .
H53 H 0.7995 0.7202 0.1232 0.063 Uiso 1 1 calc R . . . .
C54 C 0.7393(3) 0.5878(2) 0.13891(17) 0.0396(8) Uani 1 1 d . . . . .
H54 H 0.7100 0.5668 0.0971 0.048 Uiso 1 1 calc R . . . .
C55 C 0.7299(3) 0.5270(2) 0.18395(15) 0.0308(7) Uani 1 1 d . . . . .
C56 C 0.8632(4) 0.6870(3) 0.3279(2) 0.0675(14) Uani 1 1 d . . . . .
H56A H 0.8191 0.6462 0.3564 0.101 Uiso 1 1 calc GR . . . .
H56B H 0.8615 0.7462 0.3334 0.101 Uiso 1 1 calc GR . . . .
H56C H 0.9361 0.6931 0.3369 0.101 Uiso 1 1 calc GR . . . .
C57 C 0.5223(3) 0.4830(2) 0.29251(15) 0.0321(7) Uani 1 1 d . . . . .
H57 H 0.5392 0.5034 0.3353 0.039 Uiso 1 1 calc R . . . .
C58 C 0.4424(3) 0.5024(2) 0.25700(14) 0.0298(7) Uani 1 1 d . . . . .
C59 C 0.3885(3) 0.5432(2) 0.28795(16) 0.0376(8) Uani 1 1 d . . . . .
H59 H 0.3995 0.5503 0.3322 0.045 Uiso 1 1 calc R . . . .
C60 C 0.3204(3) 0.5731(2) 0.25650(18) 0.0433(9) Uani 1 1 d . . . . .
C61 C 0.3108(3) 0.5662(2) 0.19169(17) 0.0390(8) Uani 1 1 d . . . . .
H61 H 0.2668 0.5902 0.1696 0.047 Uiso 1 1 calc R . . . .
C62 C 0.3608(3) 0.5270(2) 0.15746(15) 0.0303(7) Uani 1 1 d . . . . .
C63 C 0.4269(3) 0.49070(19) 0.19095(14) 0.0282(7) Uani 1 1 d . . . . .
C64 C 0.3480(3) 0.5218(2) 0.08625(15) 0.0381(8) Uani 1 1 d . . . . .
C65 C 0.2915(4) 0.4233(3) 0.06134(18) 0.0559(11) Uani 1 1 d . . . . .
H65A H 0.3376 0.3922 0.0714 0.084 Uiso 1 1 calc GR . . . .
H65B H 0.2743 0.4203 0.0160 0.084 Uiso 1 1 calc GR . . . .
H65C H 0.2262 0.3942 0.0806 0.084 Uiso 1 1 calc GR . . . .
C66 C 0.4554(4) 0.5667(3) 0.06267(19) 0.0600(12) Uani 1 1 d . . . . .
H66A H 0.4900 0.6297 0.0791 0.090 Uiso 1 1 calc GR . . . .
H66B H 0.4460 0.5643 0.0170 0.090 Uiso 1 1 calc GR . . . .
H66C H 0.4995 0.5351 0.0766 0.090 Uiso 1 1 calc GR . . . .
C67 C 0.2838(4) 0.5721(3) 0.0595(2) 0.0691(14) Uani 1 1 d . . . . .
H67A H 0.2124 0.5447 0.0719 0.104 Uiso 1 1 calc GR . . . .
H67B H 0.2796 0.5686 0.0140 0.104 Uiso 1 1 calc GR . . . .
H67C H 0.3182 0.6353 0.0754 0.104 Uiso 1 1 calc GR . . . .
C68 C 0.2614(4) 0.6178(3) 0.2903(2) 0.0659(13) Uani 1 1 d . . . . .
H68A H 0.2516 0.5953 0.3320 0.099 Uiso 1 1 calc GR . . . .
H68B H 0.1923 0.6037 0.2667 0.099 Uiso 1 1 calc GR . . . .
H68C H 0.3026 0.6832 0.2941 0.099 Uiso 1 1 calc GR . . . .
C69 C 0.7109(3) 0.3972(2) 0.12785(15) 0.0314(7) Uani 1 1 d . . . . .
H69 H 0.7841 0.4297 0.1247 0.038 Uiso 1 1 calc R . . . .
C70 C 0.6574(3) 0.3141(2) 0.09069(14) 0.0304(7) Uani 1 1 d . . . . .
C71 C 0.7167(3) 0.2820(2) 0.05591(16) 0.0367(8) Uani 1 1 d . . . . .
H71 H 0.7917 0.3095 0.0636 0.044 Uiso 1 1 calc R . . . .
C72 C 0.6699(3) 0.2132(2) 0.01203(17) 0.0415(9) Uani 1 1 d . . . . .
C73 C 0.5591(3) 0.1739(2) 0.00107(16) 0.0382(8) Uani 1 1 d . . . . .
H73 H 0.5263 0.1261 -0.0303 0.046 Uiso 1 1 calc R . . . .
C74 C 0.4949(3) 0.2004(2) 0.03308(14) 0.0339(8) Uani 1 1 d . . . . .
C75 C 0.5449(3) 0.27256(19) 0.08037(14) 0.0278(7) Uani 1 1 d . . . . .
C76 C 0.3742(3) 0.1555(2) 0.01905(16) 0.0405(9) Uani 1 1 d . . . . .
C77 C 0.3360(4) 0.0782(3) -0.0309(2) 0.0573(11) Uani 1 1 d . . . . .
H77A H 0.3639 0.1011 -0.0698 0.086 Uiso 1 1 calc GR . . . .
H77B H 0.2585 0.0513 -0.0377 0.086 Uiso 1 1 calc GR . . . .
H77C H 0.3609 0.0325 -0.0173 0.086 Uiso 1 1 calc GR . . . .
C78 C 0.3320(3) 0.2238(3) -0.00580(19) 0.0502(10) Uani 1 1 d . . . . .
H78A H 0.3525 0.2742 0.0254 0.075 Uiso 1 1 calc GR . . . .
H78B H 0.2548 0.1944 -0.0143 0.075 Uiso 1 1 calc GR . . . .
H78C H 0.3620 0.2462 -0.0443 0.075 Uiso 1 1 calc GR . . . .
C79 C 0.3248(4) 0.1185(3) 0.07791(19) 0.0554(11) Uani 1 1 d . . . . .
H79A H 0.3539 0.0770 0.0949 0.083 Uiso 1 1 calc GR . . . .
H79B H 0.2480 0.0863 0.0678 0.083 Uiso 1 1 calc GR . . . .
H79C H 0.3406 0.1683 0.1089 0.083 Uiso 1 1 calc GR . . . .
C80 C 0.7333(4) 0.1804(3) -0.0275(2) 0.0609(12) Uani 1 1 d . . . . .
H80A H 0.8054 0.2272 -0.0261 0.091 Uiso 1 1 calc GR . . . .
H80B H 0.6995 0.1674 -0.0706 0.091 Uiso 1 1 calc GR . . . .
H80C H 0.7360 0.1256 -0.0111 0.091 Uiso 1 1 calc GR . . . .
C81 C 0.3137(6) 0.1357(4) 0.2470(4) 0.0521(18) Uani 0.5 1 d D . P A 1
H81A H 0.2464 0.1409 0.2483 0.078 Uiso 0.5 1 calc GR . P A 1
H81B H 0.3249 0.1014 0.2816 0.078 Uiso 0.5 1 calc GR . P A 1
H81C H 0.3122 0.1047 0.2074 0.078 Uiso 0.5 1 calc GR . P A 1
C81' C 0.3414(8) 0.2043(7) 0.3058(4) 0.068(2) Uani 0.5 1 d D . P A 2
H81D H 0.3688 0.2571 0.3354 0.102 Uiso 0.5 1 calc GR . P A 2
H81E H 0.3498 0.1538 0.3258 0.102 Uiso 0.5 1 calc GR . P A 2
H81F H 0.2663 0.1879 0.2923 0.102 Uiso 0.5 1 calc GR . P A 2
C82 C 0.3994(3) 0.2250(3) 0.2523(2) 0.0531(10) Uani 1 1 d D . . . .
C83 C 0.5062(3) 0.2231(2) 0.25451(17) 0.0374(8) Uani 1 1 d . . . . .
C84 C 0.6317(3) 0.1669(2) 0.29261(18) 0.0433(9) Uani 1 1 d . . . . .
H84A H 0.6492 0.1602 0.2506 0.065 Uiso 1 1 calc GR . . . .
H84B H 0.6351 0.1180 0.3170 0.065 Uiso 1 1 calc GR . . . .
H84C H 0.6823 0.2249 0.3129 0.065 Uiso 1 1 calc GR . . . .
Al1 Al 0.90234(8) 0.10535(6) 0.31013(4) 0.0258(2) Uani 1 1 d . . . . .
O1 O 0.96775(18) 0.03009(13) 0.32624(10) 0.0302(5) Uani 1 1 d . . . . .
O2 O 0.97193(18) 0.17636(14) 0.38216(10) 0.0317(5) Uani 1 1 d . . . . .
O3 O 0.84500(17) 0.18061(13) 0.28031(10) 0.0318(5) Uani 1 1 d . . . . .
O4 O 1.02424(18) 0.18171(14) 0.26298(10) 0.0324(5) Uani 1 1 d . . . . .
O5 O 1.0803(2) 0.31095(19) 0.21716(15) 0.0657(9) Uani 1 1 d . . . . .
N1 N 0.8294(2) 0.02184(16) 0.23088(12) 0.0283(6) Uani 1 1 d . . . . .
N2 N 0.7791(2) 0.03506(16) 0.35570(11) 0.0272(6) Uani 1 1 d . . . . .
C1 C 0.7252(3) 0.01243(19) 0.20693(14) 0.0304(7) Uani 1 1 d . . . . .
C2 C 0.7086(3) 0.0603(2) 0.15754(15) 0.0373(8) Uani 1 1 d . . . . .
H2 H 0.7661 0.0972 0.1366 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6084(3) 0.0538(2) 0.13927(17) 0.0421(9) Uani 1 1 d . . . . .
H3 H 0.5965 0.0864 0.1056 0.051 Uiso 1 1 calc R . . . .
C4 C 0.5250(3) 0.0001(3) 0.16973(18) 0.0483(10) Uani 1 1 d . . . . .
H4 H 0.4562 -0.0033 0.1567 0.058 Uiso 1 1 calc R . . . .
C5 C 0.5389(3) -0.0493(2) 0.21919(17) 0.0414(9) Uani 1 1 d . . . . .
C6 C 0.6416(3) -0.0438(2) 0.23692(15) 0.0320(7) Uani 1 1 d . . . . .
C7 C 0.4452(3) -0.1049(3) 0.2517(2) 0.0676(13) Uani 1 1 d . . . . .
H7A H 0.4059 -0.0689 0.2606 0.101 Uiso 1 1 calc GR . . . .
H7B H 0.4699 -0.1235 0.2908 0.101 Uiso 1 1 calc GR . . . .
H7C H 0.3990 -0.1584 0.2248 0.101 Uiso 1 1 calc GR . . . .
C8 C 0.6618(3) -0.1001(2) 0.28706(15) 0.0324(7) Uani 1 1 d . . . . .
C9 C 0.6212(3) -0.1943(2) 0.27497(17) 0.0416(9) Uani 1 1 d . . . . .
C10 C 0.6352(3) -0.2463(2) 0.32196(19) 0.0494(10) Uani 1 1 d . . . . .
H10 H 0.6077 -0.3098 0.3143 0.059 Uiso 1 1 calc R . . . .
C11 C 0.6883(3) -0.2080(2) 0.37982(17) 0.0438(9) Uani 1 1 d . . . . .
H11 H 0.6938 -0.2452 0.4120 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7332(3) -0.1158(2) 0.39079(15) 0.0343(8) Uani 1 1 d . . . . .
H12 H 0.7723 -0.0891 0.4299 0.041 Uiso 1 1 calc R . . . .
C13 C 0.7208(3) -0.0619(2) 0.34405(15) 0.0303(7) Uani 1 1 d . . . . .
C14 C 0.5689(4) -0.2388(3) 0.2116(2) 0.0622(13) Uani 1 1 d . . . . .
H14A H 0.4997 -0.2365 0.2036 0.093 Uiso 1 1 calc GR . . . .
H14B H 0.5598 -0.3017 0.2101 0.093 Uiso 1 1 calc GR . . . .
H14C H 0.6132 -0.2071 0.1798 0.093 Uiso 1 1 calc GR . . . .
C15 C 0.8731(3) -0.01969(19) 0.20146(14) 0.0299(7) Uani 1 1 d . . . . .
H15 H 0.8406 -0.0461 0.1610 0.036 Uiso 1 1 calc R . . . .
C16 C 0.9678(3) -0.0295(2) 0.22502(15) 0.0317(7) Uani 1 1 d . . . . .
C17 C 1.0116(3) -0.0711(2) 0.18555(16) 0.0397(8) Uani 1 1 d . . . . .
H17 H 0.9840 -0.0845 0.1428 0.048 Uiso 1 1 calc R . . . .
C18 C 1.0943(3) -0.0927(3) 0.20817(18) 0.0457(9) Uani 1 1 d . . . . .
C19 C 1.1269(3) -0.0769(2) 0.27265(18) 0.0445(9) Uani 1 1 d . . . . .
H19 H 1.1810 -0.0946 0.2889 0.053 Uiso 1 1 calc R . . . .
C20 C 1.0865(3) -0.0380(2) 0.31386(16) 0.0338(8) Uani 1 1 d . . . . .
C21 C 1.0071(3) -0.00956(19) 0.28965(15) 0.0283(7) Uani 1 1 d . . . . .
C22 C 1.1258(3) -0.0239(2) 0.38367(17) 0.0412(9) Uani 1 1 d . . . . .
C23 C 1.0345(4) -0.0789(3) 0.42063(18) 0.0542(11) Uani 1 1 d . . . . .
H23A H 0.9742 -0.0637 0.4092 0.081 Uiso 1 1 calc GR . . . .
H23B H 1.0578 -0.0646 0.4653 0.081 Uiso 1 1 calc GR . . . .
H23C H 1.0135 -0.1433 0.4109 0.081 Uiso 1 1 calc GR . . . .
C24 C 1.1679(4) 0.0757(3) 0.4064(2) 0.0577(12) Uani 1 1 d . . . . .
H24A H 1.2255 0.1117 0.3828 0.087 Uiso 1 1 calc GR . . . .
H24B H 1.1943 0.0830 0.4508 0.087 Uiso 1 1 calc GR . . . .
H24C H 1.1107 0.0962 0.4001 0.087 Uiso 1 1 calc GR . . . .
C25 C 1.2150(4) -0.0541(3) 0.3985(2) 0.0669(13) Uani 1 1 d . . . . .
H25A H 1.1884 -0.1191 0.3887 0.100 Uiso 1 1 calc GR . . . .
H25B H 1.2417 -0.0403 0.4429 0.100 Uiso 1 1 calc GR . . . .
H25C H 1.2722 -0.0222 0.3735 0.100 Uiso 1 1 calc GR . . . .
C26 C 1.1435(4) -0.1346(3) 0.1656(2) 0.0684(14) Uani 1 1 d . . . . .
H26A H 1.1340 -0.1942 0.1791 0.103 Uiso 1 1 calc GR . . . .
H26B H 1.2191 -0.0962 0.1671 0.103 Uiso 1 1 calc GR . . . .
H26C H 1.1093 -0.1406 0.1228 0.103 Uiso 1 1 calc GR . . . .
C27 C 0.7597(3) 0.0712(2) 0.40413(15) 0.0310(7) Uani 1 1 d . . . . .
H27 H 0.6984 0.0357 0.4227 0.037 Uiso 1 1 calc R . . . .
C28 C 0.8230(3) 0.1604(2) 0.43230(14) 0.0307(7) Uani 1 1 d . . . . .
C29 C 0.7786(3) 0.1938(2) 0.47826(15) 0.0362(8) Uani 1 1 d . . . . .
H29 H 0.7071 0.1601 0.4850 0.043 Uiso 1 1 calc R . . . .
C30 C 0.8360(3) 0.2722(2) 0.51234(15) 0.0391(9) Uani 1 1 d . . . . .
C31 C 0.9425(3) 0.3187(2) 0.50204(15) 0.0410(9) Uani 1 1 d . . . . .
H31 H 0.9833 0.3734 0.5263 0.049 Uiso 1 1 calc R . . . .
C32 C 0.9917(3) 0.2909(2) 0.45968(15) 0.0357(8) Uani 1 1 d . . . . .
C33 C 0.9296(3) 0.20851(19) 0.42257(14) 0.0292(7) Uani 1 1 d . . . . .
C34 C 1.1103(3) 0.3421(2) 0.45481(17) 0.0450(9) Uani 1 1 d . . . . .
C35 C 1.1594(4) 0.4313(3) 0.4956(2) 0.0662(13) Uani 1 1 d . . . . .
H35A H 1.1210 0.4686 0.4840 0.099 Uiso 1 1 calc GR . . . .
H35B H 1.2338 0.4636 0.4892 0.099 Uiso 1 1 calc GR . . . .
H35C H 1.1547 0.4185 0.5395 0.099 Uiso 1 1 calc GR . . . .
C36 C 1.1664(3) 0.2829(3) 0.4789(2) 0.0592(12) Uani 1 1 d . . . . .
H36A H 1.1543 0.2705 0.5222 0.089 Uiso 1 1 calc GR . . . .
H36B H 1.2425 0.3145 0.4765 0.089 Uiso 1 1 calc GR . . . .
H36C H 1.1383 0.2261 0.4532 0.089 Uiso 1 1 calc GR . . . .
C37 C 1.1320(4) 0.3668(3) 0.38834(19) 0.0606(12) Uani 1 1 d . . . . .
H37A H 1.1158 0.3120 0.3621 0.091 Uiso 1 1 calc GR . . . .
H37B H 1.2067 0.4074 0.3884 0.091 Uiso 1 1 calc GR . . . .
H37C H 1.0876 0.3969 0.3719 0.091 Uiso 1 1 calc GR . . . .
C38 C 0.7909(4) 0.3078(3) 0.56091(18) 0.0527(11) Uani 1 1 d . . . . .
H38A H 0.7161 0.2678 0.5611 0.079 Uiso 1 1 calc GR . . . .
H38B H 0.7976 0.3683 0.5515 0.079 Uiso 1 1 calc GR . . . .
H38C H 0.8295 0.3103 0.6019 0.079 Uiso 1 1 calc GR . . . .
C39 C 0.9094(8) 0.3369(5) 0.2472(5) 0.058(2) Uani 0.5 1 d D . P B 1
H39A H 0.8365 0.3318 0.2421 0.087 Uiso 0.5 1 calc GR . P B 1
H39B H 0.9445 0.3649 0.2112 0.087 Uiso 0.5 1 calc GR . P B 1
H39C H 0.9476 0.3742 0.2853 0.087 Uiso 0.5 1 calc DGR . P B 1
C39' C 0.8618(7) 0.2996(5) 0.2116(4) 0.0488(19) Uani 0.5 1 d D . P B 2
H39D H 0.8340 0.2661 0.1710 0.073 Uiso 0.5 1 calc GR . P B 2
H39E H 0.9156 0.3596 0.2060 0.073 Uiso 0.5 1 calc GR . P B 2
H39F H 0.8041 0.3053 0.2310 0.073 Uiso 0.5 1 calc GR . P B 2
C40 C 0.9088(4) 0.2519(3) 0.2513(3) 0.0753(13) Uani 1 1 d D . . . .
C41 C 1.0104(3) 0.2460(2) 0.2434(2) 0.0483(10) Uani 1 1 d . . . . .
C42 C 1.1818(3) 0.3043(3) 0.2127(2) 0.0632(12) Uani 1 1 d . . . . .
H42A H 1.2264 0.3540 0.1896 0.095 Uiso 1 1 calc GR . . . .
H42B H 1.1685 0.2468 0.1908 0.095 Uiso 1 1 calc GR . . . .
H42C H 1.2178 0.3078 0.2546 0.095 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al2 O6 1.805(2) . ?
Al2 O7 1.828(2) . ?
Al2 O8 1.808(2) . ?
Al2 O9 2.038(2) . ?
Al2 N3 2.079(3) . ?
Al2 N4 2.059(3) . ?
O6 C63 1.311(4) . ?
O7 C75 1.299(4) . ?
O8 C82 1.362(4) . ?
O9 C83 1.221(4) . ?
O10 C83 1.317(4) . ?
O10 C84 1.470(4) . ?
N3 C43 1.438(4) . ?
N3 C57 1.292(4) . ?
N4 C55 1.447(4) . ?
N4 C69 1.299(4) . ?
C43 C44 1.401(5) . ?
C43 C48 1.396(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.388(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.389(6) . ?
C47 C48 1.411(5) . ?
C47 C49 1.501(6) . ?
C48 C50 1.498(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.412(5) . ?
C50 C55 1.391(5) . ?
C51 C52 1.389(6) . ?
C51 C56 1.495(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.371(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.379(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.434(4) . ?
C58 C59 1.396(4) . ?
C58 C63 1.420(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.363(5) . ?
C60 C61 1.393(5) . ?
C60 C68 1.529(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.375(5) . ?
C62 C63 1.432(4) . ?
C62 C64 1.529(4) . ?
C64 C65 1.529(5) . ?
C64 C66 1.522(6) . ?
C64 C67 1.523(5) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.431(4) . ?
C70 C71 1.411(5) . ?
C70 C75 1.425(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.349(5) . ?
C72 C73 1.403(5) . ?
C72 C80 1.524(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(5) . ?
C74 C75 1.434(4) . ?
C74 C76 1.533(5) . ?
C76 C77 1.525(5) . ?
C76 C78 1.537(5) . ?
C76 C79 1.526(6) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.451(7) . ?
C81' H81D 0.9800 . ?
C81' H81E 0.9800 . ?
C81' H81F 0.9800 . ?
C81' C82 1.445(7) . ?
C82 C83 1.500(5) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
Al1 O1 1.822(2) . ?
Al1 O2 1.849(2) . ?
Al1 O3 1.812(2) . ?
Al1 O4 2.039(2) . ?
Al1 N1 2.063(3) . ?
Al1 N2 2.005(3) . ?
O1 C21 1.305(4) . ?
O2 C33 1.314(4) . ?
O3 C40 1.354(5) . ?
O4 C41 1.216(4) . ?
O5 C41 1.299(4) . ?
O5 C42 1.476(5) . ?
N1 C1 1.437(4) . ?
N1 C15 1.278(4) . ?
N2 C13 1.455(4) . ?
N2 C27 1.297(4) . ?
C1 C2 1.390(4) . ?
C1 C6 1.388(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.379(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(5) . ?
C5 C6 1.411(5) . ?
C5 C7 1.506(6) . ?
C6 C8 1.511(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.411(4) . ?
C8 C13 1.390(4) . ?
C9 C10 1.384(5) . ?
C9 C14 1.505(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.437(5) . ?
C16 C17 1.409(5) . ?
C16 C21 1.429(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C18 C19 1.407(5) . ?
C18 C26 1.507(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(5) . ?
C20 C21 1.423(5) . ?
C20 C22 1.533(5) . ?
C22 C23 1.538(6) . ?
C22 C24 1.535(5) . ?
C22 C25 1.521(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.441(4) . ?
C28 C29 1.432(5) . ?
C28 C33 1.411(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.353(5) . ?
C30 C31 1.409(6) . ?
C30 C38 1.498(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(5) . ?
C32 C33 1.439(4) . ?
C32 C34 1.535(6) . ?
C34 C35 1.542(5) . ?
C34 C36 1.538(6) . ?
C34 C37 1.527(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.387(7) . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C39' C40 1.448(6) . ?
C40 C41 1.486(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

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
_geom_angle_publ_flag
O6 Al2 O7 96.35(10) . . ?
O6 Al2 O8 97.02(11) . . ?
O6 Al2 O9 172.33(10) . . ?
O6 Al2 N3 87.00(10) . . ?
O6 Al2 N4 94.74(11) . . ?
O7 Al2 O9 91.26(9) . . ?
O7 Al2 N3 171.18(12) . . ?
O7 Al2 N4 86.90(10) . . ?
O8 Al2 O7 96.46(10) . . ?
O8 Al2 O9 83.04(10) . . ?
O8 Al2 N3 91.21(11) . . ?
O8 Al2 N4 167.32(11) . . ?
O9 Al2 N3 85.34(9) . . ?
O9 Al2 N4 84.67(10) . . ?
N4 Al2 N3 84.68(11) . . ?
C63 O6 Al2 129.0(2) . . ?
C75 O7 Al2 131.8(2) . . ?
C82 O8 Al2 118.0(2) . . ?
C83 O9 Al2 110.3(2) . . ?
C83 O10 C84 116.4(3) . . ?
C43 N3 Al2 121.56(19) . . ?
C57 N3 Al2 120.0(2) . . ?
C57 N3 C43 118.1(3) . . ?
C55 N4 Al2 121.8(2) . . ?
C69 N4 Al2 122.0(2) . . ?
C69 N4 C55 115.5(3) . . ?
C44 C43 N3 120.7(3) . . ?
C48 C43 N3 117.4(3) . . ?
C48 C43 C44 121.8(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.4(4) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 118.9 . . ?
C45 C46 C47 122.1(4) . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 118.2(4) . . ?
C46 C47 C49 120.4(4) . . ?
C48 C47 C49 121.4(4) . . ?
C43 C48 C47 119.1(3) . . ?
C43 C48 C50 118.2(3) . . ?
C47 C48 C50 122.7(3) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C48 119.5(3) . . ?
C55 C50 C48 121.1(3) . . ?
C55 C50 C51 119.3(3) . . ?
C50 C51 C56 122.8(4) . . ?
C52 C51 C50 118.2(3) . . ?
C52 C51 C56 119.1(3) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.6(3) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 119.9(4) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.1(3) . . ?
C55 C54 H54 120.0 . . ?
C50 C55 N4 121.6(3) . . ?
C54 C55 N4 117.5(3) . . ?
C54 C55 C50 120.8(3) . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N3 C57 H57 117.3 . . ?
N3 C57 C58 125.4(3) . . ?
C58 C57 H57 117.3 . . ?
C59 C58 C57 118.6(3) . . ?
C59 C58 C63 120.1(3) . . ?
C63 C58 C57 120.9(3) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.8(3) . . ?
C60 C59 H59 119.1 . . ?
C59 C60 C61 117.5(3) . . ?
C59 C60 C68 121.9(3) . . ?
C61 C60 C68 120.6(3) . . ?
C60 C61 H61 117.8 . . ?
C62 C61 C60 124.5(3) . . ?
C62 C61 H61 117.8 . . ?
C61 C62 C63 117.5(3) . . ?
C61 C62 C64 122.3(3) . . ?
C63 C62 C64 120.1(3) . . ?
O6 C63 C58 121.5(3) . . ?
O6 C63 C62 120.2(3) . . ?
C58 C63 C62 118.3(3) . . ?
C65 C64 C62 109.5(3) . . ?
C66 C64 C62 110.3(3) . . ?
C66 C64 C65 111.0(3) . . ?
C66 C64 C67 105.6(3) . . ?
C67 C64 C62 112.2(3) . . ?
C67 C64 C65 108.1(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C60 C68 H68A 109.5 . . ?
C60 C68 H68B 109.5 . . ?
C60 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N4 C69 H69 116.8 . . ?
N4 C69 C70 126.3(3) . . ?
C70 C69 H69 116.8 . . ?
C71 C70 C69 118.9(3) . . ?
C71 C70 C75 119.7(3) . . ?
C75 C70 C69 120.5(3) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 C70 121.8(3) . . ?
C72 C71 H71 119.1 . . ?
C71 C72 C73 118.2(3) . . ?
C71 C72 C80 122.1(4) . . ?
C73 C72 C80 119.6(3) . . ?
C72 C73 H73 118.1 . . ?
C74 C73 C72 123.9(3) . . ?
C74 C73 H73 118.1 . . ?
C73 C74 C75 117.8(3) . . ?
C73 C74 C76 121.8(3) . . ?
C75 C74 C76 120.4(3) . . ?
O7 C75 C70 120.7(3) . . ?
O7 C75 C74 120.6(3) . . ?
C70 C75 C74 118.6(3) . . ?
C74 C76 C78 110.3(3) . . ?
C77 C76 C74 112.7(3) . . ?
C77 C76 C78 106.1(3) . . ?
C77 C76 C79 108.1(3) . . ?
C79 C76 C74 110.2(3) . . ?
C79 C76 C78 109.3(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C72 C80 H80A 109.5 . . ?
C72 C80 H80B 109.5 . . ?
C72 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81D C81' H81E 109.5 . . ?
H81D C81' H81F 109.5 . . ?
H81E C81' H81F 109.5 . . ?
C82 C81' H81D 109.5 . . ?
C82 C81' H81E 109.5 . . ?
C82 C81' H81F 109.5 . . ?
O8 C82 C81 122.4(4) . . ?
O8 C82 C81' 119.4(5) . . ?
O8 C82 C83 109.4(3) . . ?
C81 C82 C83 112.9(4) . . ?
C81' C82 C83 121.0(5) . . ?
O9 C83 O10 123.0(3) . . ?
O9 C83 C82 119.2(3) . . ?
O10 C83 C82 117.8(3) . . ?
O10 C84 H84A 109.5 . . ?
O10 C84 H84B 109.5 . . ?
O10 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O1 Al1 O2 91.47(10) . . ?
O1 Al1 O4 89.07(10) . . ?
O1 Al1 N1 85.33(10) . . ?
O1 Al1 N2 93.98(11) . . ?
O2 Al1 O4 89.62(10) . . ?
O2 Al1 N1 176.79(11) . . ?
O2 Al1 N2 90.11(10) . . ?
O3 Al1 O1 169.66(12) . . ?
O3 Al1 O2 95.16(10) . . ?
O3 Al1 O4 83.06(10) . . ?
O3 Al1 N1 87.99(10) . . ?
O3 Al1 N2 93.93(11) . . ?
O4 Al1 N1 90.16(10) . . ?
N2 Al1 O4 176.94(10) . . ?
N2 Al1 N1 90.28(11) . . ?
C21 O1 Al1 131.4(2) . . ?
C33 O2 Al1 126.3(2) . . ?
C40 O3 Al1 116.3(2) . . ?
C41 O4 Al1 110.4(2) . . ?
C41 O5 C42 116.2(3) . . ?
C1 N1 Al1 117.74(19) . . ?
C15 N1 Al1 123.4(2) . . ?
C15 N1 C1 118.8(3) . . ?
C13 N2 Al1 121.7(2) . . ?
C27 N2 Al1 120.8(2) . . ?
C27 N2 C13 116.4(3) . . ?
C2 C1 N1 121.8(3) . . ?
C6 C1 N1 117.2(3) . . ?
C6 C1 C2 120.9(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.8(4) . . ?
C4 C5 C7 119.3(4) . . ?
C6 C5 C7 122.9(3) . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C8 119.2(3) . . ?
C5 C6 C8 121.0(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C6 118.8(3) . . ?
C13 C8 C6 122.0(3) . . ?
C13 C8 C9 119.2(3) . . ?
C8 C9 C14 121.8(3) . . ?
C10 C9 C8 118.8(3) . . ?
C10 C9 C14 119.3(3) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C8 C13 N2 121.8(3) . . ?
C8 C13 C12 120.8(3) . . ?
C12 C13 N2 117.2(3) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15 117.6 . . ?
N1 C15 C16 124.9(3) . . ?
C16 C15 H15 117.6 . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 C21 120.6(3) . . ?
C21 C16 C15 120.1(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 116.9(3) . . ?
C17 C18 C26 121.0(4) . . ?
C19 C18 C26 122.1(3) . . ?
C18 C19 H19 117.5 . . ?
C20 C19 C18 125.0(3) . . ?
C20 C19 H19 117.5 . . ?
C19 C20 C21 117.9(3) . . ?
C19 C20 C22 121.7(3) . . ?
C21 C20 C22 120.4(3) . . ?
O1 C21 C16 120.9(3) . . ?
O1 C21 C20 120.7(3) . . ?
C20 C21 C16 118.4(3) . . ?
C20 C22 C23 109.7(3) . . ?
C20 C22 C24 111.3(3) . . ?
C24 C22 C23 108.6(3) . . ?
C25 C22 C20 111.4(3) . . ?
C25 C22 C23 108.3(3) . . ?
C25 C22 C24 107.5(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27 117.1 . . ?
N2 C27 C28 125.7(3) . . ?
C28 C27 H27 117.1 . . ?
C29 C28 C27 117.0(3) . . ?
C33 C28 C27 122.3(3) . . ?
C33 C28 C29 120.1(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.5(4) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 117.3(3) . . ?
C29 C30 C38 122.1(4) . . ?
C31 C30 C38 120.5(3) . . ?
C30 C31 H31 117.5 . . ?
C32 C31 C30 125.0(3) . . ?
C32 C31 H31 117.5 . . ?
C31 C32 C33 117.5(3) . . ?
C31 C32 C34 121.5(3) . . ?
C33 C32 C34 120.9(3) . . ?
O2 C33 C28 120.3(3) . . ?
O2 C33 C32 121.0(3) . . ?
C28 C33 C32 118.7(3) . . ?
C32 C34 C35 112.0(3) . . ?
C32 C34 C36 108.0(3) . . ?
C36 C34 C35 107.3(3) . . ?
C37 C34 C32 112.1(3) . . ?
C37 C34 C35 106.3(3) . . ?
C37 C34 C36 110.9(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39D C39' H39E 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C40 C39' H39D 109.5 . . ?
C40 C39' H39E 109.5 . . ?
C40 C39' H39F 109.5 . . ?
O3 C40 C39 129.4(6) . . ?
O3 C40 C39' 119.0(5) . . ?
O3 C40 C41 111.3(3) . . ?
C39 C40 C41 115.5(5) . . ?
C39' C40 C41 124.5(5) . . ?
O4 C41 O5 123.8(4) . . ?
O4 C41 C40 118.2(3) . . ?
O5 C41 C40 118.0(3) . . ?
O5 C42 H42A 109.5 . . ?
O5 C42 H42B 109.5 . . ?
O5 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

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
_geom_torsion_publ_flag
Al2 O6 C63 C58 27.1(4) . . . . ?
Al2 O6 C63 C62 -154.4(2) . . . . ?
Al2 O7 C75 C70 -25.8(4) . . . . ?
Al2 O7 C75 C74 157.9(2) . . . . ?
Al2 O8 C82 C81 -139.7(5) . . . . ?
Al2 O8 C82 C81' 141.2(6) . . . . ?
Al2 O8 C82 C83 -4.3(4) . . . . ?
Al2 O9 C83 O10 -174.8(3) . . . . ?
Al2 O9 C83 C82 2.6(4) . . . . ?
Al2 N3 C43 C44 -97.6(3) . . . . ?
Al2 N3 C43 C48 79.4(3) . . . . ?
Al2 N3 C57 C58 -16.1(4) . . . . ?
Al2 N4 C55 C50 74.3(4) . . . . ?
Al2 N4 C55 C54 -102.4(3) . . . . ?
Al2 N4 C69 C70 7.8(4) . . . . ?
O6 Al2 O7 C75 132.1(3) . . . . ?
O6 Al2 O8 C82 -167.7(3) . . . . ?
O7 Al2 O6 C63 145.9(3) . . . . ?
O7 Al2 O8 C82 95.1(3) . . . . ?
O8 Al2 O6 C63 48.5(3) . . . . ?
O8 Al2 O7 C75 -130.1(3) . . . . ?
O8 C82 C83 O9 0.8(5) . . . . ?
O8 C82 C83 O10 178.3(3) . . . . ?
O9 Al2 O7 C75 -47.0(3) . . . . ?
O9 Al2 O8 C82 4.6(3) . . . . ?
N3 Al2 O6 C63 -42.3(3) . . . . ?
N3 Al2 O8 C82 -80.6(3) . . . . ?
N3 C43 C44 C45 174.1(3) . . . . ?
N3 C43 C48 C47 -172.3(3) . . . . ?
N3 C43 C48 C50 10.4(4) . . . . ?
N3 C57 C58 C59 174.9(3) . . . . ?
N3 C57 C58 C63 -12.6(5) . . . . ?
N4 Al2 O6 C63 -126.7(3) . . . . ?
N4 Al2 O7 C75 37.6(3) . . . . ?
N4 Al2 O8 C82 -9.8(6) . . . . ?
N4 C69 C70 C71 -175.0(3) . . . . ?
N4 C69 C70 C75 15.7(5) . . . . ?
C43 N3 C57 C58 170.4(3) . . . . ?
C43 C44 C45 C46 -1.3(5) . . . . ?
C43 C48 C50 C51 110.9(4) . . . . ?
C43 C48 C50 C55 -65.9(4) . . . . ?
C44 C43 C48 C47 4.7(5) . . . . ?
C44 C43 C48 C50 -172.7(3) . . . . ?
C44 C45 C46 C47 3.4(5) . . . . ?
C45 C46 C47 C48 -1.5(5) . . . . ?
C45 C46 C47 C49 178.7(4) . . . . ?
C46 C47 C48 C43 -2.5(5) . . . . ?
C46 C47 C48 C50 174.7(3) . . . . ?
C47 C48 C50 C51 -66.3(5) . . . . ?
C47 C48 C50 C55 116.9(4) . . . . ?
C48 C43 C44 C45 -2.8(5) . . . . ?
C48 C50 C51 C52 179.4(4) . . . . ?
C48 C50 C51 C56 -1.1(6) . . . . ?
C48 C50 C55 N4 3.5(5) . . . . ?
C48 C50 C55 C54 -179.9(3) . . . . ?
C49 C47 C48 C43 177.4(3) . . . . ?
C49 C47 C48 C50 -5.5(5) . . . . ?
C50 C51 C52 C53 1.5(7) . . . . ?
C51 C50 C55 N4 -173.3(3) . . . . ?
C51 C50 C55 C54 3.3(5) . . . . ?
C51 C52 C53 C54 1.4(7) . . . . ?
C52 C53 C54 C55 -2.0(6) . . . . ?
C53 C54 C55 N4 176.4(3) . . . . ?
C53 C54 C55 C50 -0.3(6) . . . . ?
C55 N4 C69 C70 -163.1(3) . . . . ?
C55 C50 C51 C52 -3.8(6) . . . . ?
C55 C50 C51 C56 175.7(4) . . . . ?
C56 C51 C52 C53 -178.1(5) . . . . ?
C57 N3 C43 C44 75.8(4) . . . . ?
C57 N3 C43 C48 -107.2(3) . . . . ?
C57 C58 C59 C60 172.3(3) . . . . ?
C57 C58 C63 O6 10.3(5) . . . . ?
C57 C58 C63 C62 -168.2(3) . . . . ?
C58 C59 C60 C61 -3.6(6) . . . . ?
C58 C59 C60 C68 -179.9(4) . . . . ?
C59 C58 C63 O6 -177.3(3) . . . . ?
C59 C58 C63 C62 4.1(5) . . . . ?
C59 C60 C61 C62 3.7(6) . . . . ?
C60 C61 C62 C63 0.2(5) . . . . ?
C60 C61 C62 C64 -179.6(3) . . . . ?
C61 C62 C63 O6 177.4(3) . . . . ?
C61 C62 C63 C58 -4.0(5) . . . . ?
C61 C62 C64 C65 -114.6(4) . . . . ?
C61 C62 C64 C66 122.9(4) . . . . ?
C61 C62 C64 C67 5.5(5) . . . . ?
C63 C58 C59 C60 -0.2(5) . . . . ?
C63 C62 C64 C65 65.6(4) . . . . ?
C63 C62 C64 C66 -56.9(4) . . . . ?
C63 C62 C64 C67 -174.3(3) . . . . ?
C64 C62 C63 O6 -2.8(5) . . . . ?
C64 C62 C63 C58 175.7(3) . . . . ?
C68 C60 C61 C62 -179.9(4) . . . . ?
C69 N4 C55 C50 -114.8(4) . . . . ?
C69 N4 C55 C54 68.5(4) . . . . ?
C69 C70 C71 C72 -168.4(3) . . . . ?
C69 C70 C75 O7 -9.0(4) . . . . ?
C69 C70 C75 C74 167.3(3) . . . . ?
C70 C71 C72 C73 0.5(5) . . . . ?
C70 C71 C72 C80 177.6(3) . . . . ?
C71 C70 C75 O7 -178.3(3) . . . . ?
C71 C70 C75 C74 -2.0(4) . . . . ?
C71 C72 C73 C74 -1.0(5) . . . . ?
C72 C73 C74 C75 0.0(5) . . . . ?
C72 C73 C74 C76 179.7(3) . . . . ?
C73 C74 C75 O7 177.8(3) . . . . ?
C73 C74 C75 C70 1.5(4) . . . . ?
C73 C74 C76 C77 2.4(5) . . . . ?
C73 C74 C76 C78 -116.0(3) . . . . ?
C73 C74 C76 C79 123.2(4) . . . . ?
C75 C70 C71 C72 1.0(5) . . . . ?
C75 C74 C76 C77 -177.9(3) . . . . ?
C75 C74 C76 C78 63.7(4) . . . . ?
C75 C74 C76 C79 -57.1(4) . . . . ?
C76 C74 C75 O7 -1.9(4) . . . . ?
C76 C74 C75 C70 -178.2(3) . . . . ?
C80 C72 C73 C74 -178.2(3) . . . . ?
C81 C82 C83 O9 140.6(5) . . . . ?
C81 C82 C83 O10 -41.9(6) . . . . ?
C81' C82 C83 O9 -144.1(6) . . . . ?
C81' C82 C83 O10 33.4(7) . . . . ?
C84 O10 C83 O9 0.8(5) . . . . ?
C84 O10 C83 C82 -176.6(3) . . . . ?
Al1 O1 C21 C16 -26.2(4) . . . . ?
Al1 O1 C21 C20 156.9(2) . . . . ?
Al1 O2 C33 C28 30.9(4) . . . . ?
Al1 O2 C33 C32 -152.0(2) . . . . ?
Al1 O3 C40 C39 -149.7(7) . . . . ?
Al1 O3 C40 C39' 162.7(5) . . . . ?
Al1 O3 C40 C41 7.1(5) . . . . ?
Al1 O4 C41 O5 172.8(3) . . . . ?
Al1 O4 C41 C40 -5.8(5) . . . . ?
Al1 N1 C1 C2 99.2(3) . . . . ?
Al1 N1 C1 C6 -78.1(3) . . . . ?
Al1 N1 C15 C16 13.2(4) . . . . ?
Al1 N2 C13 C8 -65.7(4) . . . . ?
Al1 N2 C13 C12 109.2(3) . . . . ?
Al1 N2 C27 C28 -2.9(4) . . . . ?
O1 Al1 O2 C33 -135.4(2) . . . . ?
O1 Al1 O3 C40 -48.7(7) . . . . ?
O2 Al1 O1 C21 -139.8(3) . . . . ?
O2 Al1 O3 C40 81.0(3) . . . . ?
O3 Al1 O1 C21 -9.9(8) . . . . ?
O3 Al1 O2 C33 52.5(2) . . . . ?
O3 C40 C41 O4 -0.2(6) . . . . ?
O3 C40 C41 O5 -178.8(4) . . . . ?
O4 Al1 O1 C21 -50.2(3) . . . . ?
O4 Al1 O2 C33 135.5(2) . . . . ?
O4 Al1 O3 C40 -8.0(3) . . . . ?
N1 Al1 O1 C21 40.0(3) . . . . ?
N1 Al1 O3 C40 -98.4(3) . . . . ?
N1 C1 C2 C3 -175.4(3) . . . . ?
N1 C1 C6 C5 174.2(3) . . . . ?
N1 C1 C6 C8 -7.4(4) . . . . ?
N1 C15 C16 C17 -175.2(3) . . . . ?
N1 C15 C16 C21 14.0(5) . . . . ?
N2 Al1 O1 C21 129.9(3) . . . . ?
N2 Al1 O2 C33 -41.4(2) . . . . ?
N2 Al1 O3 C40 171.5(3) . . . . ?
N2 C27 C28 C29 169.0(3) . . . . ?
N2 C27 C28 C33 -20.0(5) . . . . ?
C1 N1 C15 C16 -168.7(3) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C1 C6 C8 C9 -110.1(4) . . . . ?
C1 C6 C8 C13 68.5(4) . . . . ?
C2 C1 C6 C5 -3.1(4) . . . . ?
C2 C1 C6 C8 175.3(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 -0.8(5) . . . . ?
C3 C4 C5 C7 178.4(4) . . . . ?
C4 C5 C6 C1 2.5(5) . . . . ?
C4 C5 C6 C8 -175.8(3) . . . . ?
C5 C6 C8 C9 68.2(4) . . . . ?
C5 C6 C8 C13 -113.1(4) . . . . ?
C6 C1 C2 C3 1.8(5) . . . . ?
C6 C8 C9 C10 -176.8(4) . . . . ?
C6 C8 C9 C14 6.7(6) . . . . ?
C6 C8 C13 N2 -8.9(5) . . . . ?
C6 C8 C13 C12 176.3(3) . . . . ?
C7 C5 C6 C1 -176.7(3) . . . . ?
C7 C5 C6 C8 5.0(5) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C9 C8 C13 N2 169.8(3) . . . . ?
C9 C8 C13 C12 -5.0(5) . . . . ?
C9 C10 C11 C12 -3.2(6) . . . . ?
C10 C11 C12 C13 2.7(6) . . . . ?
C11 C12 C13 N2 -173.6(3) . . . . ?
C11 C12 C13 C8 1.4(5) . . . . ?
C13 N2 C27 C28 165.5(3) . . . . ?
C13 C8 C9 C10 4.5(6) . . . . ?
C13 C8 C9 C14 -172.0(4) . . . . ?
C14 C9 C10 C11 176.1(4) . . . . ?
C15 N1 C1 C2 -79.1(4) . . . . ?
C15 N1 C1 C6 103.6(3) . . . . ?
C15 C16 C17 C18 -171.5(3) . . . . ?
C15 C16 C21 O1 -10.3(4) . . . . ?
C15 C16 C21 C20 166.7(3) . . . . ?
C16 C17 C18 C19 4.3(6) . . . . ?
C16 C17 C18 C26 -178.1(4) . . . . ?
C17 C16 C21 O1 179.1(3) . . . . ?
C17 C16 C21 C20 -4.0(5) . . . . ?
C17 C18 C19 C20 -3.3(6) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C18 C19 C20 C22 179.5(4) . . . . ?
C19 C20 C21 O1 -178.1(3) . . . . ?
C19 C20 C21 C16 4.9(5) . . . . ?
C19 C20 C22 C23 -117.3(4) . . . . ?
C19 C20 C22 C24 122.5(4) . . . . ?
C19 C20 C22 C25 2.6(5) . . . . ?
C21 C16 C17 C18 -0.8(5) . . . . ?
C21 C20 C22 C23 63.5(4) . . . . ?
C21 C20 C22 C24 -56.7(4) . . . . ?
C21 C20 C22 C25 -176.6(3) . . . . ?
C22 C20 C21 O1 1.1(5) . . . . ?
C22 C20 C21 C16 -175.9(3) . . . . ?
C26 C18 C19 C20 179.1(4) . . . . ?
C27 N2 C13 C8 125.9(3) . . . . ?
C27 N2 C13 C12 -59.1(4) . . . . ?
C27 C28 C29 C30 172.5(3) . . . . ?
C27 C28 C33 O2 6.6(5) . . . . ?
C27 C28 C33 C32 -170.6(3) . . . . ?
C28 C29 C30 C31 -1.7(5) . . . . ?
C28 C29 C30 C38 -179.6(3) . . . . ?
C29 C28 C33 O2 177.3(3) . . . . ?
C29 C28 C33 C32 0.1(4) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C33 0.6(5) . . . . ?
C30 C31 C32 C34 -175.5(3) . . . . ?
C31 C32 C33 O2 -178.2(3) . . . . ?
C31 C32 C33 C28 -1.0(4) . . . . ?
C31 C32 C34 C35 -7.6(5) . . . . ?
C31 C32 C34 C36 110.3(4) . . . . ?
C31 C32 C34 C37 -127.1(4) . . . . ?
C33 C28 C29 C30 1.3(5) . . . . ?
C33 C32 C34 C35 176.5(3) . . . . ?
C33 C32 C34 C36 -65.6(4) . . . . ?
C33 C32 C34 C37 57.0(4) . . . . ?
C34 C32 C33 O2 -2.1(4) . . . . ?
C34 C32 C33 C28 175.1(3) . . . . ?
C38 C30 C31 C32 178.7(3) . . . . ?
C39 C40 C41 O4 160.1(6) . . . . ?
C39 C40 C41 O5 -18.6(8) . . . . ?
C39' C40 C41 O4 -154.2(6) . . . . ?
C39' C40 C41 O5 27.1(8) . . . . ?
C42 O5 C41 O4 -1.0(6) . . . . ?
C42 O5 C41 C40 177.6(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.543 -0.708 -0.543 1044.1 217.7 ?

_olex2_submission_special_instructions 'No special instructions were received'
