# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1046664'
_audit_update_record             
;
2015-02-01 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H52 Al2 N2 O4, C7 H8'
_chemical_formula_sum            'C55 H60 Al2 N2 O4'
_chemical_formula_weight         867.01

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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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                   21.108(7)
_cell_length_b                   14.946(5)
_cell_length_c                   19.243(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 130.425(4)
_cell_angle_gamma                90.00
_cell_volume                     4621(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1637
_cell_measurement_theta_min      2.574
_cell_measurement_theta_max      22.600

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9736
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14589
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.25
_reflns_number_total             4166
_reflns_number_gt                2574
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0440P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4166
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0915
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.41425(4) 0.36529(4) 0.21664(5) 0.02300(19) Uani 1 1 d . . .
N1 N 0.36777(12) 0.37886(12) 0.28977(13) 0.0250(5) Uani 1 1 d . . .
O1 O 0.35485(9) 0.45923(10) 0.15039(10) 0.0263(4) Uani 1 1 d . . .
O2 O 0.52193(9) 0.36968(10) 0.32356(10) 0.0234(4) Uani 1 1 d . . .
C1 C 0.29179(14) 0.50775(15) 0.13898(16) 0.0257(5) Uani 1 1 d . . .
C2 C 0.24144(15) 0.44453(15) 0.15096(16) 0.0299(6) Uani 1 1 d . . .
H2A H 0.1917 0.4767 0.1328 0.036 Uiso 1 1 calc R . .
H2B H 0.2220 0.3927 0.1096 0.036 Uiso 1 1 calc R . .
C3 C 0.29058(15) 0.41106(14) 0.24697(16) 0.0261(6) Uani 1 1 d . . .
C4 C 0.25744(16) 0.41311(16) 0.28995(18) 0.0342(6) Uani 1 1 d . . .
H4 H 0.2037 0.4376 0.2594 0.041 Uiso 1 1 calc R . .
C5 C 0.30250(16) 0.37971(16) 0.37670(17) 0.0345(6) Uani 1 1 d . . .
H5 H 0.2800 0.3798 0.4063 0.041 Uiso 1 1 calc R . .
C6 C 0.38059(16) 0.34616(16) 0.42000(17) 0.0322(6) Uani 1 1 d . . .
H6 H 0.4128 0.3229 0.4802 0.039 Uiso 1 1 calc R . .
C7 C 0.41228(15) 0.34634(15) 0.37563(16) 0.0273(6) Uani 1 1 d . . .
C8 C 0.49758(15) 0.31156(16) 0.42158(16) 0.0295(6) Uani 1 1 d . . .
H8A H 0.4922 0.2530 0.3941 0.035 Uiso 1 1 calc R . .
H8B H 0.5260 0.3010 0.4867 0.035 Uiso 1 1 calc R . .
C9 C 0.55303(15) 0.37171(16) 0.41649(15) 0.0296(6) Uani 1 1 d . . .
C10 C 0.36836(16) 0.24263(15) 0.18064(17) 0.0346(6) Uani 1 1 d . . .
H10A H 0.4033 0.2053 0.1754 0.052 Uiso 1 1 calc R . .
H10B H 0.3116 0.2444 0.1217 0.052 Uiso 1 1 calc R . .
H10C H 0.3675 0.2173 0.2270 0.052 Uiso 1 1 calc R . .
C11 C 0.23182(14) 0.54421(16) 0.04027(16) 0.0273(6) Uani 1 1 d . . .
C12 C 0.19341(15) 0.48449(17) -0.03243(17) 0.0335(6) Uani 1 1 d . . .
H12 H 0.2047 0.4223 -0.0201 0.040 Uiso 1 1 calc R . .
C13 C 0.13933(16) 0.51344(18) -0.12201(18) 0.0391(7) Uani 1 1 d . . .
H13 H 0.1139 0.4712 -0.1702 0.047 Uiso 1 1 calc R . .
C14 C 0.12206(16) 0.60357(18) -0.14187(18) 0.0387(7) Uani 1 1 d . . .
H14 H 0.0852 0.6236 -0.2034 0.046 Uiso 1 1 calc R . .
C15 C 0.15929(16) 0.66396(17) -0.07086(18) 0.0358(6) Uani 1 1 d . . .
H15 H 0.1478 0.7260 -0.0836 0.043 Uiso 1 1 calc R . .
C16 C 0.21352(15) 0.63444(16) 0.01919(17) 0.0321(6) Uani 1 1 d . . .
H16 H 0.2385 0.6769 0.0672 0.039 Uiso 1 1 calc R . .
C17 C 0.64048(16) 0.33348(19) 0.48184(17) 0.0422(7) Uani 1 1 d . . .
H17A H 0.6758 0.3642 0.4730 0.063 Uiso 1 1 calc R . .
H17B H 0.6388 0.2694 0.4699 0.063 Uiso 1 1 calc R . .
H17C H 0.6633 0.3422 0.5448 0.063 Uiso 1 1 calc R . .
C18 C 0.55351(17) 0.46771(16) 0.44200(17) 0.0396(7) Uani 1 1 d . . .
H18A H 0.5913 0.5031 0.4400 0.059 Uiso 1 1 calc R . .
H18B H 0.5723 0.4696 0.5038 0.059 Uiso 1 1 calc R . .
H18C H 0.4972 0.4925 0.3987 0.059 Uiso 1 1 calc R . .
C21 C 0.32951(15) 0.58557(15) 0.20733(16) 0.0291(6) Uani 1 1 d . . .
C22 C 0.40516(17) 0.62046(17) 0.24101(18) 0.0383(6) Uani 1 1 d . . .
H22 H 0.4347 0.5938 0.2246 0.046 Uiso 1 1 calc R . .
C23 C 0.43886(19) 0.69447(18) 0.29893(19) 0.0516(8) Uani 1 1 d . . .
H23 H 0.4910 0.7180 0.3215 0.062 Uiso 1 1 calc R . .
C24 C 0.3969(2) 0.73344(19) 0.32344(19) 0.0547(9) Uani 1 1 d . . .
H24 H 0.4195 0.7841 0.3625 0.066 Uiso 1 1 calc R . .
C25 C 0.3219(2) 0.69831(18) 0.2908(2) 0.0514(8) Uani 1 1 d . . .
H25 H 0.2929 0.7246 0.3081 0.062 Uiso 1 1 calc R . .
C26 C 0.28821(18) 0.62521(16) 0.23323(18) 0.0394(7) Uani 1 1 d . . .
H26 H 0.2362 0.6018 0.2111 0.047 Uiso 1 1 calc R . .
C31 C -0.0095(3) 0.4796(4) 0.9474(4) 0.0367(13) Uiso 0.50 1 d P A -1
C32 C -0.0274(4) 0.4322(4) 0.9954(5) 0.0335(16) Uiso 0.50 1 d P A -1
H32 H -0.0569 0.3772 0.9733 0.040 Uiso 0.50 1 calc PR A -1
C33 C 0.0003(4) 0.4696(4) 1.0782(5) 0.0522(16) Uiso 0.50 1 d P A -1
H33 H -0.0095 0.4374 1.1130 0.063 Uiso 0.50 1 calc PR A -1
C34 C 0.0405(4) 0.5499(5) 1.1107(6) 0.0542(19) Uiso 0.50 1 d P A -1
H34 H 0.0572 0.5742 1.1660 0.065 Uiso 0.50 1 calc PR A -1
C35 C 0.0557(4) 0.5936(4) 1.0611(4) 0.0454(15) Uiso 0.50 1 d P A -1
H35 H 0.0844 0.6492 1.0829 0.055 Uiso 0.50 1 calc PR A -1
C36 C 0.0303(3) 0.5590(4) 0.9780(4) 0.0288(14) Uiso 0.50 1 d P A -1
H36 H 0.0411 0.5912 0.9441 0.035 Uiso 0.50 1 calc PR A -1
C37 C -0.0363(5) 0.4462(5) 0.8597(5) 0.069(2) Uiso 0.50 1 d P A -1
H37A H -0.0473 0.4969 0.8210 0.104 Uiso 0.50 1 calc PR A -1
H37B H -0.0871 0.4105 0.8289 0.104 Uiso 0.50 1 calc PR A -1
H37C H 0.0077 0.4088 0.8710 0.104 Uiso 0.50 1 calc PR A -1


_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 1.7594(16) . ?
Al1 O2 1.8272(17) . ?
Al1 O2 1.9413(15) 2_655 ?
Al1 C10 1.977(2) . ?
Al1 N1 2.1850(19) . ?
Al1 Al1 2.9538(17) 2_655 ?
N1 C3 1.351(3) . ?
N1 C7 1.355(3) . ?
O1 C1 1.403(3) . ?
O2 C9 1.452(3) . ?
O2 Al1 1.9412(15) 2_655 ?
C1 C21 1.536(3) . ?
C1 C11 1.546(3) . ?
C1 C2 1.547(3) . ?
C2 C3 1.501(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.387(3) . ?
C4 C5 1.372(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.493(3) . ?
C8 C9 1.529(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C18 1.514(3) . ?
C9 C17 1.518(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.389(3) . ?
C11 C12 1.393(3) . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.378(3) . ?
C21 C26 1.387(3) . ?
C22 C23 1.394(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.348(8) . ?
C31 C32 1.397(7) . ?
C31 C37 1.476(9) . ?
C32 C33 1.408(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.365(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.356(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.414(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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 124.67(8) . . ?
O1 Al1 O2 92.11(7) . 2_655 ?
O2 Al1 O2 76.67(8) . 2_655 ?
O1 Al1 C10 121.94(10) . . ?
O2 Al1 C10 113.39(9) . . ?
O2 Al1 C10 101.57(8) 2_655 . ?
O1 Al1 N1 89.20(7) . . ?
O2 Al1 N1 91.24(8) . . ?
O2 Al1 N1 166.13(8) 2_655 . ?
C10 Al1 N1 89.38(8) . . ?
O1 Al1 Al1 114.30(5) . 2_655 ?
O2 Al1 Al1 39.78(5) . 2_655 ?
O2 Al1 Al1 37.03(5) 2_655 2_655 ?
C10 Al1 Al1 109.64(7) . 2_655 ?
N1 Al1 Al1 130.96(7) . 2_655 ?
C3 N1 C7 118.67(19) . . ?
C3 N1 Al1 120.55(15) . . ?
C7 N1 Al1 120.41(15) . . ?
C1 O1 Al1 133.16(13) . . ?
C9 O2 Al1 128.79(13) . . ?
C9 O2 Al1 127.97(13) . 2_655 ?
Al1 O2 Al1 103.19(8) . 2_655 ?
O1 C1 C21 110.20(19) . . ?
O1 C1 C11 108.21(17) . . ?
C21 C1 C11 110.01(18) . . ?
O1 C1 C2 109.56(18) . . ?
C21 C1 C2 111.07(18) . . ?
C11 C1 C2 107.70(19) . . ?
C3 C2 C1 113.2(2) . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.8 . . ?
N1 C3 C4 121.3(2) . . ?
N1 C3 C2 117.82(19) . . ?
C4 C3 C2 120.9(2) . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N1 C7 C6 121.5(2) . . ?
N1 C7 C8 117.60(19) . . ?
C6 C7 C8 120.9(2) . . ?
C7 C8 C9 115.9(2) . . ?
C7 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
O2 C9 C18 108.77(19) . . ?
O2 C9 C17 110.38(18) . . ?
C18 C9 C17 109.8(2) . . ?
O2 C9 C8 108.26(18) . . ?
C18 C9 C8 112.38(19) . . ?
C17 C9 C8 107.2(2) . . ?
Al1 C10 H10A 109.5 . . ?
Al1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Al1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 117.3(2) . . ?
C16 C11 C1 123.5(2) . . ?
C12 C11 C1 119.2(2) . . ?
C13 C12 C11 121.6(2) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.4(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 121.3(2) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 109.5 . . ?
C9 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C9 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 C26 118.4(2) . . ?
C22 C21 C1 119.2(2) . . ?
C26 C21 C1 122.3(2) . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C36 C31 C32 121.1(5) . . ?
C36 C31 C37 117.8(6) . . ?
C32 C31 C37 121.1(6) . . ?
C31 C32 C33 117.1(5) . . ?
C31 C32 H32 121.4 . . ?
C33 C32 H32 121.4 . . ?
C34 C33 C32 123.1(6) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C35 C34 C33 117.5(7) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C34 C35 C36 121.9(6) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 119.2(6) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_k
_database_code_depnum_ccdc_archive 'CCDC 1046665'
_audit_update_record             
;
2015-02-01 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H31 N O2'
_chemical_formula_sum            'C34 H31 N O2'
_chemical_formula_weight         485.60

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   5.8707(13)
_cell_length_b                   9.289(2)
_cell_length_c                   11.820(3)
_cell_angle_alpha                103.040(3)
_cell_angle_beta                 92.480(3)
_cell_angle_gamma                99.805(3)
_cell_volume                     616.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1612
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      29.86

_exptl_crystal_description       prizm
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             258
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9833
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            5649
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.00
_reflns_number_total             2673
_reflns_number_gt                2041
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0433P)²+0.1603P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2673
_refine_ls_number_parameters     340
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7685(6) 0.7195(3) 1.0865(3) 0.0174(7) Uani 1 1 d . . .
O1 O 0.5578(4) 0.6537(3) 0.8172(2) 0.0182(6) Uani 1 1 d . . .
H1 H 0.605(8) 0.746(5) 0.860(4) 0.027 Uiso 1 1 d . . .
O2 O 1.1046(5) 0.9661(3) 1.1684(2) 0.0184(6) Uani 1 1 d . . .
H2 H 1.040(8) 0.878(5) 1.131(4) 0.028 Uiso 1 1 d . . .
C1 C 0.7555(7) 0.6030(4) 0.7653(3) 0.0161(8) Uani 1 1 d . . .
C2 C 0.9410(7) 0.6038(4) 0.8597(3) 0.0174(8) Uani 1 1 d . . .
H2A H 0.9973 0.7089 0.9040 0.021 Uiso 1 1 calc R . .
H2B H 1.0738 0.5664 0.8220 0.021 Uiso 1 1 calc R . .
C3 C 0.8588(7) 0.5086(4) 0.9453(3) 0.0208(8) Uani 1 1 d . . .
H3A H 0.7753 0.4092 0.9000 0.025 Uiso 1 1 calc R . .
H3B H 0.9969 0.4919 0.9880 0.025 Uiso 1 1 calc R . .
C4 C 0.7048(7) 0.5731(4) 1.0319(3) 0.0198(9) Uani 1 1 d . . .
C5 C 0.5072(7) 0.4867(4) 1.0587(3) 0.0220(9) Uani 1 1 d . . .
H5A H 0.4651 0.3832 1.0206 0.026 Uiso 1 1 calc R . .
C6 C 0.3721(7) 0.5511(5) 1.1407(3) 0.0230(9) Uani 1 1 d . . .
H6A H 0.2383 0.4921 1.1609 0.028 Uiso 1 1 calc R . .
C7 C 0.4329(7) 0.7015(4) 1.1929(3) 0.0231(9) Uani 1 1 d . . .
H7A H 0.3393 0.7489 1.2479 0.028 Uiso 1 1 calc R . .
C8 C 0.6338(7) 0.7835(4) 1.1639(3) 0.0184(8) Uani 1 1 d . . .
C9 C 0.7095(7) 0.9482(4) 1.2207(3) 0.0205(9) Uani 1 1 d . . .
H9A H 0.7609 0.9579 1.3034 0.025 Uiso 1 1 calc R . .
H9B H 0.5725 0.9972 1.2196 0.025 Uiso 1 1 calc R . .
C10 C 0.9037(6) 1.0350(4) 1.1666(3) 0.0165(8) Uani 1 1 d . . .
C11 C 0.6663(6) 0.4440(4) 0.6918(3) 0.0147(8) Uani 1 1 d . . .
C12 C 0.4454(7) 0.3669(4) 0.6951(3) 0.0200(8) Uani 1 1 d . . .
H12A H 0.3460 0.4099 0.7489 0.024 Uiso 1 1 calc R . .
C13 C 0.3671(7) 0.2278(4) 0.6209(3) 0.0211(9) Uani 1 1 d . . .
H13A H 0.2134 0.1767 0.6232 0.025 Uiso 1 1 calc R . .
C14 C 0.5100(7) 0.1623(4) 0.5437(3) 0.0200(8) Uani 1 1 d . . .
H14A H 0.4548 0.0670 0.4920 0.024 Uiso 1 1 calc R . .
C15 C 0.7341(7) 0.2364(4) 0.5421(3) 0.0187(8) Uani 1 1 d . . .
H15A H 0.8349 0.1914 0.4901 0.022 Uiso 1 1 calc R . .
C16 C 0.8118(7) 0.3762(4) 0.6164(3) 0.0177(8) Uani 1 1 d . . .
H16A H 0.9668 0.4262 0.6157 0.021 Uiso 1 1 calc R . .
C21 C 0.9720(6) 1.1944(4) 1.2431(3) 0.0163(8) Uani 1 1 d . . .
C22 C 1.1788(7) 1.2413(4) 1.3133(3) 0.0201(9) Uani 1 1 d . . .
H22A H 1.2836 1.1737 1.3130 0.024 Uiso 1 1 calc R . .
C23 C 1.2344(7) 1.3850(5) 1.3836(3) 0.0245(9) Uani 1 1 d . . .
H23A H 1.3765 1.4153 1.4315 0.029 Uiso 1 1 calc R . .
C24 C 1.0851(7) 1.4849(4) 1.3849(3) 0.0225(9) Uani 1 1 d . . .
H24A H 1.1234 1.5836 1.4334 0.027 Uiso 1 1 calc R . .
C25 C 0.8797(7) 1.4396(4) 1.3148(3) 0.0240(9) Uani 1 1 d . . .
H25A H 0.7767 1.5082 1.3149 0.029 Uiso 1 1 calc R . .
C26 C 0.8220(7) 1.2973(4) 1.2453(3) 0.0215(9) Uani 1 1 d . . .
H26A H 0.6792 1.2679 1.1981 0.026 Uiso 1 1 calc R . .
C31 C 0.8407(6) 0.6993(4) 0.6813(3) 0.0155(8) Uani 1 1 d . . .
C32 C 0.6826(7) 0.7176(4) 0.5973(3) 0.0210(9) Uani 1 1 d . . .
H32A H 0.5245 0.6714 0.5945 0.025 Uiso 1 1 calc R . .
C33 C 0.7500(7) 0.8011(4) 0.5177(3) 0.0231(9) Uani 1 1 d . . .
H33A H 0.6387 0.8119 0.4609 0.028 Uiso 1 1 calc R . .
C34 C 0.9787(7) 0.8689(4) 0.5204(3) 0.0227(9) Uani 1 1 d . . .
H34A H 1.0263 0.9269 0.4660 0.027 Uiso 1 1 calc R . .
C35 C 1.1371(7) 0.8514(4) 0.6032(3) 0.0210(9) Uani 1 1 d . . .
H35A H 1.2951 0.8975 0.6053 0.025 Uiso 1 1 calc R . .
C36 C 1.0705(7) 0.7675(4) 0.6838(3) 0.0183(8) Uani 1 1 d . . .
H36A H 1.1823 0.7569 0.7404 0.022 Uiso 1 1 calc R . .
C41 C 0.8378(6) 1.0452(4) 1.0429(3) 0.0156(8) Uani 1 1 d . . .
C42 C 0.6151(7) 1.0112(4) 0.9917(3) 0.0197(8) Uani 1 1 d . . .
H42A H 0.4915 0.9743 1.0329 0.024 Uiso 1 1 calc R . .
C43 C 0.5681(7) 1.0301(4) 0.8801(3) 0.0235(9) Uani 1 1 d . . .
H43A H 0.4130 1.0065 0.8457 0.028 Uiso 1 1 calc R . .
C44 C 0.7465(8) 1.0831(4) 0.8194(3) 0.0254(10) Uani 1 1 d . . .
H44A H 0.7150 1.0960 0.7431 0.030 Uiso 1 1 calc R . .
C45 C 0.9693(8) 1.1170(5) 0.8700(3) 0.0253(9) Uani 1 1 d . . .
H45A H 1.0925 1.1534 0.8284 0.030 Uiso 1 1 calc R . .
C46 C 1.0167(7) 1.0989(4) 0.9805(3) 0.0221(9) Uani 1 1 d . . .
H46A H 1.1721 1.1231 1.0145 0.027 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
N1 C8 1.339(5) . ?
N1 C4 1.347(5) . ?
O1 C1 1.437(4) . ?
O1 H1 0.88(5) . ?
O2 C10 1.436(4) . ?
O2 H2 0.85(5) . ?
C1 C2 1.523(5) . ?
C1 C31 1.525(5) . ?
C1 C11 1.526(5) . ?
C2 C3 1.529(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.488(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.385(6) . ?
C5 C6 1.375(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.372(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.392(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.506(5) . ?
C9 C10 1.530(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C41 1.525(5) . ?
C10 C21 1.528(5) . ?
C11 C12 1.377(5) . ?
C11 C16 1.385(5) . ?
C12 C13 1.379(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.377(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.380(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(5) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C26 1.402(5) . ?
C22 C23 1.381(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.368(6) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.385(5) . ?
C31 C32 1.388(5) . ?
C32 C33 1.378(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.376(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.390(5) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C42 1.371(5) . ?
C41 C46 1.396(5) . ?
C42 C43 1.391(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.369(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.377(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 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
C8 N1 C4 119.5(3) . . ?
C1 O1 H1 108(3) . . ?
C10 O2 H2 97(3) . . ?
O1 C1 C2 110.1(3) . . ?
O1 C1 C31 109.0(3) . . ?
C2 C1 C31 113.4(3) . . ?
O1 C1 C11 106.0(3) . . ?
C2 C1 C11 111.1(3) . . ?
C31 C1 C11 106.9(3) . . ?
C1 C2 C3 114.3(3) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 115.7(3) . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
C4 C3 H3B 108.4 . . ?
C2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.4 . . ?
N1 C4 C5 120.8(4) . . ?
N1 C4 C3 117.2(4) . . ?
C5 C4 C3 122.1(3) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5A 120.1 . . ?
C4 C5 H5A 120.1 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 H7A 120.5 . . ?
C8 C7 H7A 120.5 . . ?
N1 C8 C7 121.7(4) . . ?
N1 C8 C9 117.6(3) . . ?
C7 C8 C9 120.7(3) . . ?
C8 C9 C10 116.5(3) . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
O2 C10 C41 109.9(3) . . ?
O2 C10 C21 106.8(3) . . ?
C41 C10 C21 108.4(3) . . ?
O2 C10 C9 108.9(3) . . ?
C41 C10 C9 113.9(3) . . ?
C21 C10 C9 108.6(3) . . ?
C12 C11 C16 118.7(3) . . ?
C12 C11 C1 122.8(3) . . ?
C16 C11 C1 118.5(3) . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13A 119.7 . . ?
C12 C13 H13A 119.7 . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C14 C15 C16 119.9(4) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C15 C16 C11 120.8(4) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
C22 C21 C26 118.1(3) . . ?
C22 C21 C10 121.8(3) . . ?
C26 C21 C10 120.1(3) . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 C21 120.6(4) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
C36 C31 C32 118.3(3) . . ?
C36 C31 C1 122.8(3) . . ?
C32 C31 C1 118.8(3) . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 H32A 119.3 . . ?
C31 C32 H32A 119.3 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C31 C36 C35 119.9(4) . . ?
C31 C36 H36A 120.1 . . ?
C35 C36 H36A 120.1 . . ?
C42 C41 C46 118.6(3) . . ?
C42 C41 C10 124.3(3) . . ?
C46 C41 C10 117.1(3) . . ?
C41 C42 C43 120.7(4) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C45 C44 C43 119.4(4) . . ?
C45 C44 H44A 120.3 . . ?
C43 C44 H44A 120.3 . . ?
C44 C45 C46 120.7(4) . . ?
C44 C45 H45A 119.6 . . ?
C46 C45 H45A 119.6 . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 H46A 119.8 . . ?
C41 C46 H46A 119.8 . . ?

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
O2 H2 N1 0.85(5) 1.94(5) 2.715(4) 151(4) .
O1 H1 C42 0.88(5) 2.59(5) 3.444(5) 163(4) .

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1046666'
_audit_update_record             
;
2015-02-01 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H64 Al2 N2 O6, 2(C7 H8)'
_chemical_formula_sum            'C84 H80 Al2 N2 O6'
_chemical_formula_weight         1267.46

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   10.4452(19)
_cell_length_b                   18.143(3)
_cell_length_c                   18.099(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.931(3)
_cell_angle_gamma                90.00
_cell_volume                     3397.0(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2865
_cell_measurement_theta_min      2.245
_cell_measurement_theta_max      20.512

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9753
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21052
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5959
_reflns_number_gt                3751
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.1199P)²+3.2146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5959
_refine_ls_number_parameters     396
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2494
_refine_ls_wR_factor_gt          0.2206
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.50174(11) 0.57960(6) 0.51698(6) 0.0351(3) Uani 1 1 d . . .
N1 N 0.6130(3) 0.65969(16) 0.47127(19) 0.0397(8) Uani 1 1 d . . .
O1 O 0.5793(3) 0.59670(14) 0.60667(15) 0.0463(7) Uani 1 1 d . . .
O2 O 0.3495(2) 0.61894(15) 0.49950(16) 0.0464(7) Uani 1 1 d . . .
O3 O 0.4383(2) 0.48644(13) 0.54595(14) 0.0379(7) Uani 1 1 d . . .
C1 C 0.6888(4) 0.6367(2) 0.6348(2) 0.0419(10) Uani 1 1 d . . .
C2 C 0.7845(4) 0.6305(2) 0.5780(3) 0.0526(11) Uani 1 1 d . . .
H2A H 0.8004 0.5777 0.5690 0.063 Uiso 1 1 calc R . .
H2B H 0.8677 0.6528 0.5998 0.063 Uiso 1 1 calc R . .
C3 C 0.7385(4) 0.6681(2) 0.5025(2) 0.0459(10) Uani 1 1 d . . .
C4 C 0.8280(5) 0.7057(3) 0.4685(3) 0.0630(13) Uani 1 1 d . . .
H4 H 0.9140 0.7114 0.4928 0.076 Uiso 1 1 calc R . .
C5 C 0.7913(5) 0.7350(3) 0.3987(3) 0.0719(15) Uani 1 1 d . . .
H5 H 0.8522 0.7599 0.3733 0.086 Uiso 1 1 calc R . .
C6 C 0.6644(5) 0.7276(3) 0.3663(3) 0.0647(13) Uani 1 1 d . . .
H6 H 0.6371 0.7475 0.3181 0.078 Uiso 1 1 calc R . .
C7 C 0.5767(4) 0.6909(2) 0.4042(3) 0.0512(11) Uani 1 1 d . . .
C8 C 0.4355(5) 0.6862(3) 0.3739(3) 0.0606(13) Uani 1 1 d . . .
H8A H 0.4213 0.7075 0.3230 0.073 Uiso 1 1 calc R . .
H8B H 0.4089 0.6338 0.3702 0.073 Uiso 1 1 calc R . .
C9 C 0.3541(4) 0.7263(3) 0.4221(3) 0.0607(13) Uani 1 1 d . . .
H9A H 0.2963 0.7608 0.3909 0.073 Uiso 1 1 calc R . .
H9B H 0.4108 0.7558 0.4593 0.073 Uiso 1 1 calc R . .
C10 C 0.2720(4) 0.6745(2) 0.4630(2) 0.0453(10) Uani 1 1 d . . .
C11 C 0.6528(4) 0.7178(2) 0.6469(2) 0.0439(10) Uani 1 1 d . . .
C12 C 0.5263(4) 0.7357(3) 0.6547(3) 0.0561(12) Uani 1 1 d . . .
H12 H 0.4632 0.6978 0.6526 0.067 Uiso 1 1 calc R . .
C13 C 0.4906(5) 0.8084(3) 0.6657(3) 0.0715(15) Uani 1 1 d . . .
H13 H 0.4034 0.8197 0.6706 0.086 Uiso 1 1 calc R . .
C14 C 0.5803(6) 0.8639(3) 0.6694(3) 0.0736(16) Uani 1 1 d . . .
H14 H 0.5561 0.9131 0.6788 0.088 Uiso 1 1 calc R . .
C15 C 0.7059(5) 0.8477(3) 0.6596(3) 0.0664(14) Uani 1 1 d . . .
H15 H 0.7680 0.8861 0.6603 0.080 Uiso 1 1 calc R . .
C16 C 0.7412(4) 0.7752(2) 0.6486(3) 0.0542(12) Uani 1 1 d . . .
H16 H 0.8280 0.7646 0.6420 0.065 Uiso 1 1 calc R . .
C17 C 0.3638(4) 0.4830(2) 0.6058(3) 0.0477(11) Uani 1 1 d . . .
H17A H 0.4087 0.4525 0.6459 0.072 Uiso 1 1 calc R . .
H17B H 0.2791 0.4614 0.5882 0.072 Uiso 1 1 calc R . .
H17C H 0.3521 0.5328 0.6247 0.072 Uiso 1 1 calc R . .
C21 C 0.7495(4) 0.5997(2) 0.7077(2) 0.0489(11) Uani 1 1 d . . .
C22 C 0.8464(6) 0.6337(3) 0.7560(3) 0.0774(18) Uani 1 1 d . . .
H22 H 0.8736 0.6821 0.7454 0.093 Uiso 1 1 calc R . .
C23 C 0.9043(7) 0.5975(3) 0.8202(4) 0.098(2) Uani 1 1 d U . .
H23 H 0.9708 0.6210 0.8530 0.118 Uiso 1 1 calc R . .
C24 C 0.8643(7) 0.5275(4) 0.8356(4) 0.097(2) Uani 1 1 d . . .
H24 H 0.9014 0.5031 0.8798 0.116 Uiso 1 1 calc R . .
C25 C 0.7719(6) 0.4934(4) 0.7875(4) 0.090(2) Uani 1 1 d . . .
H25 H 0.7467 0.4444 0.7974 0.108 Uiso 1 1 calc R . .
C26 C 0.7141(5) 0.5292(3) 0.7243(3) 0.0713(15) Uani 1 1 d . . .
H26 H 0.6487 0.5047 0.6916 0.086 Uiso 1 1 calc R . .
C31 C 0.1607(4) 0.6389(2) 0.4112(2) 0.0456(10) Uani 1 1 d . . .
C32 C 0.0981(5) 0.6737(3) 0.3494(3) 0.0757(16) Uani 1 1 d . . .
H32 H 0.1280 0.7202 0.3348 0.091 Uiso 1 1 calc R . .
C33 C -0.0089(6) 0.6413(4) 0.3080(4) 0.094(2) Uani 1 1 d . . .
H33 H -0.0520 0.6669 0.2660 0.113 Uiso 1 1 calc R . .
C34 C -0.0537(5) 0.5751(3) 0.3251(3) 0.0702(15) Uani 1 1 d . . .
H34 H -0.1264 0.5536 0.2956 0.084 Uiso 1 1 calc R . .
C35 C 0.0080(5) 0.5395(3) 0.3860(4) 0.0856(19) Uani 1 1 d . . .
H35 H -0.0221 0.4926 0.3995 0.103 Uiso 1 1 calc R . .
C36 C 0.1155(5) 0.5713(3) 0.4290(4) 0.0740(17) Uani 1 1 d . . .
H36 H 0.1579 0.5455 0.4711 0.089 Uiso 1 1 calc R . .
C41 C 0.2115(4) 0.7200(2) 0.5209(3) 0.0534(12) Uani 1 1 d . . .
C42 C 0.1988(5) 0.6925(3) 0.5887(4) 0.0711(15) Uani 1 1 d . . .
H42 H 0.2281 0.6439 0.6013 0.085 Uiso 1 1 calc R . .
C43 C 0.1437(6) 0.7340(5) 0.6405(4) 0.098(2) Uani 1 1 d . . .
H43 H 0.1391 0.7134 0.6884 0.118 Uiso 1 1 calc R . .
C44 C 0.0963(7) 0.8023(5) 0.6257(6) 0.104(3) Uani 1 1 d . . .
H44 H 0.0582 0.8298 0.6616 0.125 Uiso 1 1 calc R . .
C45 C 0.1050(7) 0.8283(4) 0.5610(6) 0.105(3) Uani 1 1 d . . .
H45 H 0.0732 0.8766 0.5498 0.125 Uiso 1 1 calc R . .
C46 C 0.1589(6) 0.7897(3) 0.5054(4) 0.0847(18) Uani 1 1 d . . .
H46 H 0.1593 0.8111 0.4576 0.102 Uiso 1 1 calc R . .
C51 C 0.4902(6) 0.9060(5) 0.4131(5) 0.069(3) Uiso 0.53 1 d PGD A 1
C52 C 0.4856(10) 0.8957(5) 0.3367(5) 0.082(3) Uiso 0.53 1 d PG A 1
H52 H 0.5604 0.8794 0.3169 0.098 Uiso 0.53 1 calc PR A 1
C53 C 0.3716(14) 0.9091(6) 0.2892(3) 0.083(4) Uiso 0.53 1 d PG A 1
H53 H 0.3685 0.9021 0.2370 0.100 Uiso 0.53 1 calc PR A 1
C54 C 0.2622(9) 0.9329(6) 0.3182(7) 0.109(4) Uiso 0.53 1 d PG A 1
H54 H 0.1843 0.9421 0.2858 0.131 Uiso 0.53 1 calc PR A 1
C55 C 0.2668(7) 0.9432(5) 0.3946(7) 0.083(3) Uiso 0.53 1 d PG A 1
H55 H 0.1920 0.9594 0.4144 0.100 Uiso 0.53 1 calc PR A 1
C56 C 0.3808(10) 0.9297(4) 0.4421(4) 0.070(3) Uiso 0.53 1 d PG A 1
H56 H 0.3839 0.9368 0.4943 0.084 Uiso 0.53 1 calc PR A 1
C57 C 0.6140(12) 0.8902(7) 0.4661(7) 0.095(4) Uiso 0.53 1 d PD A 1
H57A H 0.6881 0.8912 0.4382 0.143 Uiso 0.53 1 calc PR A 1
H57B H 0.6079 0.8416 0.4888 0.143 Uiso 0.53 1 calc PR A 1
H57C H 0.6256 0.9279 0.5053 0.143 Uiso 0.53 1 calc PR A 1
C61 C 0.3053(19) 0.9540(8) 0.4196(6) 0.123(6) Uiso 0.47 1 d PGD B 2
C62 C 0.2348(8) 0.9486(6) 0.3489(9) 0.086(4) Uiso 0.47 1 d PG B 2
H62 H 0.1461 0.9621 0.3411 0.103 Uiso 0.47 1 calc PR B 2
C63 C 0.2942(13) 0.9236(6) 0.2894(5) 0.078(3) Uiso 0.47 1 d PG B 2
H63 H 0.2460 0.9199 0.2410 0.094 Uiso 0.47 1 calc PR B 2
C64 C 0.4240(13) 0.9039(7) 0.3007(9) 0.090(4) Uiso 0.47 1 d PG B 2
H64 H 0.4646 0.8868 0.2601 0.107 Uiso 0.47 1 calc PR B 2
C65 C 0.4945(8) 0.9093(8) 0.3715(12) 0.156(8) Uiso 0.47 1 d PG B 2
H65 H 0.5833 0.8959 0.3792 0.187 Uiso 0.47 1 calc PR B 2
C66 C 0.4352(18) 0.9344(9) 0.4309(7) 0.155(8) Uiso 0.47 1 d PG B 2
H66 H 0.4834 0.9381 0.4793 0.186 Uiso 0.47 1 calc PR B 2
C67 C 0.232(2) 0.9883(14) 0.4791(13) 0.199(11) Uiso 0.47 1 d PD B 2
H67A H 0.1392 0.9820 0.4644 0.298 Uiso 0.47 1 calc PR B 2
H67B H 0.2529 1.0410 0.4838 0.298 Uiso 0.47 1 calc PR B 2
H67C H 0.2586 0.9639 0.5270 0.298 Uiso 0.47 1 calc PR B 2


_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 1.732(3) . ?
Al1 O1 1.739(3) . ?
Al1 O3 1.823(3) 3_666 ?
Al1 O3 1.915(3) . ?
Al1 N1 2.100(3) . ?
Al1 Al1 2.952(2) 3_666 ?
N1 C7 1.346(5) . ?
N1 C3 1.363(5) . ?
O1 C1 1.391(5) . ?
O2 C10 1.399(5) . ?
O3 C17 1.420(5) . ?
O3 Al1 1.823(3) 3_666 ?
C1 C2 1.534(6) . ?
C1 C21 1.538(6) . ?
C1 C11 1.542(6) . ?
C2 C3 1.543(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.370(6) . ?
C4 C5 1.376(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.504(6) . ?
C8 C9 1.489(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.530(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C31 1.532(6) . ?
C10 C41 1.536(7) . ?
C11 C12 1.387(6) . ?
C11 C16 1.389(6) . ?
C12 C13 1.393(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 C26 1.375(7) . ?
C21 C22 1.388(6) . ?
C22 C23 1.397(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.357(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.369(6) . ?
C31 C32 1.370(6) . ?
C32 C33 1.387(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.341(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.349(7) . ?
C41 C46 1.392(7) . ?
C42 C43 1.388(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.347(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.276(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(10) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.528(12) . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.533(15) . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 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
O2 Al1 O1 113.24(16) . . ?
O2 Al1 O3 122.88(14) . 3_666 ?
O1 Al1 O3 122.99(14) . 3_666 ?
O2 Al1 O3 94.00(13) . . ?
O1 Al1 O3 92.06(13) . . ?
O3 Al1 O3 75.69(13) 3_666 . ?
O2 Al1 N1 100.77(13) . . ?
O1 Al1 N1 91.87(13) . . ?
O3 Al1 N1 87.26(13) 3_666 . ?
O3 Al1 N1 161.76(13) . . ?
O2 Al1 Al1 112.36(11) . 3_666 ?
O1 Al1 Al1 111.07(11) . 3_666 ?
O3 Al1 Al1 38.94(8) 3_666 3_666 ?
O3 Al1 Al1 36.75(8) . 3_666 ?
N1 Al1 Al1 125.91(11) . 3_666 ?
C7 N1 C3 117.5(4) . . ?
C7 N1 Al1 123.0(3) . . ?
C3 N1 Al1 117.8(3) . . ?
C1 O1 Al1 133.5(3) . . ?
C10 O2 Al1 147.1(3) . . ?
C17 O3 Al1 136.0(2) . 3_666 ?
C17 O3 Al1 119.6(2) . . ?
Al1 O3 Al1 104.31(13) 3_666 . ?
O1 C1 C2 107.2(3) . . ?
O1 C1 C21 107.9(3) . . ?
C2 C1 C21 108.2(3) . . ?
O1 C1 C11 110.3(3) . . ?
C2 C1 C11 111.1(4) . . ?
C21 C1 C11 112.0(3) . . ?
C1 C2 C3 114.1(4) . . ?
C1 C2 H2A 108.7 . . ?
C3 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
C3 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
N1 C3 C4 123.1(4) . . ?
N1 C3 C2 118.8(4) . . ?
C4 C3 C2 118.0(4) . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
N1 C7 C6 121.7(4) . . ?
N1 C7 C8 116.4(4) . . ?
C6 C7 C8 121.8(4) . . ?
C9 C8 C7 111.7(4) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C8 C9 C10 112.8(4) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
O2 C10 C9 110.2(3) . . ?
O2 C10 C31 109.0(3) . . ?
C9 C10 C31 113.0(4) . . ?
O2 C10 C41 109.3(4) . . ?
C9 C10 C41 108.1(4) . . ?
C31 C10 C41 107.1(3) . . ?
C12 C11 C16 117.5(4) . . ?
C12 C11 C1 119.4(4) . . ?
C16 C11 C1 123.0(4) . . ?
C11 C12 C13 120.9(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 119.8(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C11 121.7(5) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
O3 C17 H17A 109.5 . . ?
O3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C26 C21 C22 118.1(4) . . ?
C26 C21 C1 120.2(4) . . ?
C22 C21 C1 121.6(4) . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.3(5) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C36 C31 C32 117.6(4) . . ?
C36 C31 C10 119.4(4) . . ?
C32 C31 C10 122.9(4) . . ?
C31 C32 C33 120.3(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 122.4(5) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 118.1(5) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 121.0(5) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C42 C41 C46 115.7(5) . . ?
C42 C41 C10 121.5(4) . . ?
C46 C41 C10 122.6(5) . . ?
C41 C42 C43 121.0(6) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C44 C43 C42 122.6(8) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C45 C44 C43 116.9(8) . . ?
C45 C44 H44 121.5 . . ?
C43 C44 H44 121.5 . . ?
C44 C45 C46 123.9(8) . . ?
C44 C45 H45 118.0 . . ?
C46 C45 H45 118.0 . . ?
C41 C46 C45 119.6(7) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C57 120.7(9) . . ?
C56 C51 C57 119.3(9) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C67 115.1(17) . . ?
C66 C61 C67 124.7(17) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_b
_database_code_depnum_ccdc_archive 'CCDC 1046667'
_audit_update_record             
;
2015-02-01 deposited with the CCDC.
2015-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H47 Al N2 O4, 2(C H Cl3)'
_chemical_formula_sum            'C64 H49 Al Cl6 N2 O4'
_chemical_formula_weight         1149.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   13.2405(6)
_cell_length_b                   13.2544(6)
_cell_length_c                   16.8269(8)
_cell_angle_alpha                98.855(4)
_cell_angle_beta                 106.372(4)
_cell_angle_gamma                95.552(4)
_cell_volume                     2768.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11747
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      70.29

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    3.396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_T_max  0.7729
_exptl_absorpt_process_details   'STOE X-RED'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Stoe Stadi Vari'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9770
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.79
_diffrn_reflns_theta_max         62.49
_reflns_number_total             8457
_reflns_number_gt                2956
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'

_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)+(0.1000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8457
_refine_ls_number_parameters     684
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1927
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2522
_refine_ls_wR_factor_gt          0.2187
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.4086(2) 0.71102(18) 0.26274(16) 0.0741(8) Uani 1 1 d . . .
N1 N 0.4876(5) 0.6787(4) 0.3726(4) 0.0552(15) Uani 1 1 d . . .
N2 N 0.3109(5) 0.7188(4) 0.1487(3) 0.0578(16) Uani 1 1 d . . .
O11 O 0.3034(4) 0.7282(3) 0.3212(3) 0.0596(13) Uani 1 1 d . . .
O12 O 0.5207(4) 0.6485(3) 0.2325(3) 0.0594(13) Uani 1 1 d . . .
O21 O 0.4469(4) 0.8412(3) 0.2619(3) 0.0610(13) Uani 1 1 d . . .
O22 O 0.3305(4) 0.5534(4) 0.2076(3) 0.0655(14) Uani 1 1 d . . .
H1 H 0.3498 0.4984 0.2339 0.079 Uiso 1 1 calc R . .
C1 C 0.3348(6) 0.7329(5) 0.4091(4) 0.0503(17) Uani 1 1 d . . .
C2 C 0.4453(6) 0.6967(5) 0.4348(5) 0.0546(18) Uani 1 1 d . . .
C3 C 0.4984(6) 0.6719(6) 0.5130(5) 0.070(2) Uani 1 1 d . . .
H3 H 0.4712 0.6830 0.5584 0.084 Uiso 1 1 calc R . .
C4 C 0.5920(7) 0.6305(6) 0.5203(5) 0.077(2) Uani 1 1 d . . .
H4 H 0.6284 0.6157 0.5721 0.093 Uiso 1 1 calc R . .
C5 C 0.6332(6) 0.6105(6) 0.4544(5) 0.072(2) Uani 1 1 d . . .
H5 H 0.6959 0.5822 0.4604 0.086 Uiso 1 1 calc R . .
C6 C 0.5760(6) 0.6348(5) 0.3770(5) 0.0544(18) Uani 1 1 d . . .
C7 C 0.6017(6) 0.6136(5) 0.2939(4) 0.0533(18) Uani 1 1 d . . .
C11 C 0.4044(6) 0.8859(5) 0.1902(4) 0.0552(19) Uani 1 1 d . . .
C12 C 0.3171(6) 0.8122(5) 0.1275(5) 0.0578(19) Uani 1 1 d . . .
C13 C 0.2462(7) 0.8298(6) 0.0547(5) 0.078(2) Uani 1 1 d . . .
H13 H 0.2492 0.8953 0.0414 0.094 Uiso 1 1 calc R . .
C14 C 0.1736(7) 0.7530(6) 0.0036(5) 0.081(3) Uani 1 1 d . . .
H14 H 0.1266 0.7631 -0.0461 0.097 Uiso 1 1 calc R . .
C15 C 0.1707(7) 0.6582(6) 0.0271(5) 0.077(2) Uani 1 1 d . . .
H15 H 0.1201 0.6037 -0.0072 0.092 Uiso 1 1 calc R . .
C16 C 0.2414(6) 0.6419(5) 0.1005(5) 0.0592(19) Uani 1 1 d . . .
C17 C 0.2492(6) 0.5388(5) 0.1301(4) 0.0559(19) Uani 1 1 d . . .
C21 C 0.3274(7) 0.8399(6) 0.4535(4) 0.0582(19) Uani 1 1 d . . .
C22 C 0.4076(7) 0.8990(6) 0.5157(5) 0.073(2) Uani 1 1 d . . .
H22 H 0.4728 0.8760 0.5340 0.087 Uiso 1 1 calc R . .
C23 C 0.3920(10) 0.9962(8) 0.5531(6) 0.094(3) Uani 1 1 d . . .
H23 H 0.4477 1.0360 0.5969 0.112 Uiso 1 1 calc R . .
C24 C 0.2979(12) 1.0349(8) 0.5278(8) 0.108(4) Uani 1 1 d . . .
H24 H 0.2902 1.0997 0.5538 0.130 Uiso 1 1 calc R . .
C25 C 0.2182(9) 0.9779(7) 0.4655(7) 0.091(3) Uani 1 1 d . . .
H25 H 0.1535 1.0020 0.4470 0.110 Uiso 1 1 calc R . .
C26 C 0.2332(7) 0.8824(6) 0.4288(5) 0.072(2) Uani 1 1 d . . .
H26 H 0.1770 0.8437 0.3847 0.086 Uiso 1 1 calc R . .
C31 C 0.2591(6) 0.6560(5) 0.4325(5) 0.0543(18) Uani 1 1 d . . .
C32 C 0.2162(7) 0.5665(6) 0.3782(5) 0.073(2) Uani 1 1 d . . .
H32 H 0.2316 0.5534 0.3272 0.088 Uiso 1 1 calc R . .
C33 C 0.1526(7) 0.4974(7) 0.3967(6) 0.092(3) Uani 1 1 d . . .
H33 H 0.1219 0.4366 0.3579 0.111 Uiso 1 1 calc R . .
C34 C 0.1304(7) 0.5135(8) 0.4731(8) 0.089(3) Uani 1 1 d . . .
H34 H 0.0854 0.4639 0.4855 0.106 Uiso 1 1 calc R . .
C35 C 0.1742(8) 0.6004(8) 0.5286(6) 0.089(3) Uani 1 1 d . . .
H35 H 0.1601 0.6121 0.5801 0.107 Uiso 1 1 calc R . .
C36 C 0.2388(7) 0.6710(6) 0.5098(6) 0.079(2) Uani 1 1 d . . .
H36 H 0.2706 0.7310 0.5491 0.094 Uiso 1 1 calc R . .
C41 C 0.6063(6) 0.4988(5) 0.2638(5) 0.0554(19) Uani 1 1 d . . .
C42 C 0.6517(7) 0.4665(6) 0.2031(6) 0.081(2) Uani 1 1 d . . .
H42 H 0.6862 0.5163 0.1826 0.097 Uiso 1 1 calc R . .
C43 C 0.6494(8) 0.3649(8) 0.1703(6) 0.101(3) Uani 1 1 d . . .
H43 H 0.6824 0.3467 0.1292 0.122 Uiso 1 1 calc R . .
C44 C 0.5984(10) 0.2913(8) 0.1987(8) 0.117(4) Uani 1 1 d . . .
H44 H 0.5953 0.2215 0.1778 0.140 Uiso 1 1 calc R . .
C45 C 0.5516(9) 0.3236(8) 0.2593(7) 0.107(3) Uani 1 1 d . . .
H45 H 0.5165 0.2737 0.2794 0.129 Uiso 1 1 calc R . .
C46 C 0.5537(7) 0.4247(7) 0.2917(5) 0.083(3) Uani 1 1 d . . .
H46 H 0.5199 0.4430 0.3321 0.100 Uiso 1 1 calc R . .
C51 C 0.7104(6) 0.6735(5) 0.3062(4) 0.0566(19) Uani 1 1 d . . .
C52 C 0.7135(7) 0.7700(6) 0.2865(5) 0.068(2) Uani 1 1 d . . .
H52 H 0.6513 0.7963 0.2641 0.082 Uiso 1 1 calc R . .
C53 C 0.8089(9) 0.8252(7) 0.3005(7) 0.099(3) Uani 1 1 d . . .
H53 H 0.8129 0.8908 0.2873 0.119 Uiso 1 1 calc R . .
C54 C 0.9029(8) 0.7864(9) 0.3346(6) 0.098(3) Uani 1 1 d . . .
H54 H 0.9682 0.8267 0.3439 0.117 Uiso 1 1 calc R . .
C55 C 0.9003(7) 0.6897(8) 0.3545(6) 0.086(3) Uani 1 1 d . . .
H55 H 0.9627 0.6637 0.3771 0.103 Uiso 1 1 calc R . .
C56 C 0.8044(7) 0.6340(7) 0.3402(5) 0.076(2) Uani 1 1 d . . .
H56 H 0.8003 0.5682 0.3530 0.091 Uiso 1 1 calc R . .
C61 C 0.3582(6) 0.9866(5) 0.2137(5) 0.062(2) Uani 1 1 d . . .
C62 C 0.3294(7) 1.0081(6) 0.2869(5) 0.078(2) Uani 1 1 d . . .
H62 H 0.3361 0.9606 0.3226 0.094 Uiso 1 1 calc R . .
C63 C 0.2908(8) 1.0981(7) 0.3081(6) 0.098(3) Uani 1 1 d . . .
H63 H 0.2751 1.1110 0.3589 0.117 Uiso 1 1 calc R . .
C64 C 0.2751(8) 1.1698(7) 0.2557(7) 0.093(3) Uani 1 1 d . . .
H64 H 0.2468 1.2292 0.2698 0.112 Uiso 1 1 calc R . .
C65 C 0.3021(8) 1.1508(7) 0.1826(7) 0.095(3) Uani 1 1 d . . .
H65 H 0.2923 1.1980 0.1465 0.114 Uiso 1 1 calc R . .
C66 C 0.3443(6) 1.0617(6) 0.1615(5) 0.073(2) Uani 1 1 d . . .
H66 H 0.3636 1.0513 0.1122 0.088 Uiso 1 1 calc R . .
C71 C 0.4941(7) 0.9092(6) 0.1517(5) 0.065(2) Uani 1 1 d . . .
C72 C 0.5781(8) 0.9770(7) 0.2002(6) 0.087(3) Uani 1 1 d . . .
H72 H 0.5812 1.0074 0.2547 0.105 Uiso 1 1 calc R . .
C73 C 0.6612(9) 1.0012(8) 0.1673(9) 0.106(3) Uani 1 1 d . . .
H73 H 0.7201 1.0481 0.2009 0.127 Uiso 1 1 calc R . .
C74 C 0.6587(10) 0.9581(10) 0.0871(10) 0.114(4) Uani 1 1 d . . .
H74 H 0.7140 0.9769 0.0658 0.136 Uiso 1 1 calc R . .
C75 C 0.5791(11) 0.8917(9) 0.0425(8) 0.111(4) Uani 1 1 d . . .
H75 H 0.5772 0.8608 -0.0115 0.134 Uiso 1 1 calc R . .
C76 C 0.4951(8) 0.8645(6) 0.0727(6) 0.081(2) Uani 1 1 d . . .
H76 H 0.4384 0.8151 0.0389 0.097 Uiso 1 1 calc R . .
C81 C 0.1487(6) 0.5005(6) 0.1480(4) 0.060(2) Uani 1 1 d . . .
C82 C 0.1375(7) 0.4005(7) 0.1616(5) 0.082(3) Uani 1 1 d . . .
H82 H 0.1891 0.3587 0.1579 0.098 Uiso 1 1 calc R . .
C83 C 0.0490(9) 0.3646(8) 0.1806(6) 0.098(3) Uani 1 1 d . . .
H83 H 0.0378 0.2957 0.1855 0.118 Uiso 1 1 calc R . .
C84 C -0.0243(8) 0.4277(10) 0.1928(6) 0.096(3) Uani 1 1 d . . .
H84 H -0.0817 0.4020 0.2091 0.115 Uiso 1 1 calc R . .
C85 C -0.0137(8) 0.5267(10) 0.1814(6) 0.095(3) Uani 1 1 d . . .
H85 H -0.0643 0.5687 0.1879 0.114 Uiso 1 1 calc R . .
C86 C 0.0731(8) 0.5632(7) 0.1601(5) 0.077(2) Uani 1 1 d . . .
H86 H 0.0823 0.6315 0.1535 0.093 Uiso 1 1 calc R . .
C91 C 0.2771(7) 0.4633(5) 0.0629(5) 0.062(2) Uani 1 1 d . . .
C92 C 0.3797(9) 0.4595(7) 0.0616(6) 0.100(3) Uani 1 1 d . . .
H92 H 0.4341 0.5015 0.1051 0.119 Uiso 1 1 calc R . .
C93 C 0.4072(10) 0.3983(9) 0.0008(7) 0.114(4) Uani 1 1 d . . .
H93 H 0.4786 0.3980 0.0047 0.136 Uiso 1 1 calc R . .
C94 C 0.3324(13) 0.3389(8) -0.0643(7) 0.109(4) Uani 1 1 d . . .
H94 H 0.3494 0.2976 -0.1072 0.131 Uiso 1 1 calc R . .
C95 C 0.2295(11) 0.3418(7) -0.0649(6) 0.105(3) Uani 1 1 d . . .
H95 H 0.1758 0.2990 -0.1084 0.126 Uiso 1 1 calc R . .
C96 C 0.2016(8) 0.4037(7) -0.0054(5) 0.086(3) Uani 1 1 d . . .
H96 H 0.1300 0.4057 -0.0110 0.104 Uiso 1 1 calc R . .
C8 C 0.0198(9) 0.9447(6) 0.1218(4) 0.160(5) Uani 1 1 d D . .
H8 H 0.0838 0.9727 0.1096 0.192 Uiso 1 1 calc R . .
Cl1 Cl 0.0592(4) 0.8651(3) 0.1924(3) 0.2021(19) Uani 1 1 d D . .
Cl2 Cl -0.0660(4) 0.8788(4) 0.0283(3) 0.2054(19) Uani 1 1 d D . .
Cl3 Cl -0.0321(4) 1.0479(3) 0.1594(3) 0.228(2) Uani 1 1 d D . .
C9 C 0.9710(6) 0.2128(9) 0.4023(7) 0.136(6) Uiso 0.65 1 d PD A 1
H9 H 0.9548 0.2656 0.4426 0.163 Uiso 0.65 1 calc PR A 1
Cl4 Cl 1.1047(4) 0.2290(4) 0.4285(3) 0.1475(11) Uiso 0.65 1 d PD A 1
Cl5 Cl 0.9234(4) 0.0994(4) 0.4211(3) 0.1475(11) Uiso 0.65 1 d PD A 1
Cl6 Cl 0.9078(4) 0.2376(4) 0.3051(4) 0.1475(11) Uiso 0.65 1 d PD A 1
C10 C 0.9619(8) 0.1515(10) 0.3333(12) 0.136(6) Uiso 0.35 1 d PD B 2
H10 H 0.9714 0.1152 0.2812 0.163 Uiso 0.35 1 calc PR B 2
Cl7 Cl 1.0801(6) 0.2261(8) 0.3859(6) 0.1475(11) Uiso 0.35 1 d PD B 2
Cl8 Cl 0.9354(8) 0.0577(7) 0.3855(7) 0.1475(11) Uiso 0.35 1 d PD B 2
Cl9 Cl 0.8599(7) 0.2200(8) 0.3016(7) 0.1475(11) Uiso 0.35 1 d PD B 2


_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 O21 1.754(5) . ?
Al1 O12 1.920(6) . ?
Al1 O11 1.929(6) . ?
Al1 N1 1.983(6) . ?
Al1 N2 2.013(6) . ?
Al1 O22 2.177(5) . ?
N1 C2 1.322(8) . ?
N1 C6 1.346(9) . ?
N2 C16 1.299(8) . ?
N2 C12 1.341(8) . ?
O11 C1 1.408(7) . ?
O12 C7 1.432(8) . ?
O21 C11 1.423(7) . ?
O22 C17 1.410(8) . ?
O22 H1 0.9300 . ?
C1 C21 1.522(9) . ?
C1 C31 1.531(9) . ?
C1 C2 1.550(10) . ?
C2 C3 1.410(9) . ?
C3 C4 1.385(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.413(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.522(9) . ?
C7 C51 1.517(10) . ?
C7 C41 1.541(9) . ?
C11 C12 1.477(9) . ?
C11 C71 1.534(10) . ?
C11 C61 1.562(10) . ?
C12 C13 1.386(10) . ?
C13 C14 1.331(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.527(9) . ?
C17 C81 1.504(10) . ?
C17 C91 1.541(10) . ?
C21 C22 1.341(10) . ?
C21 C26 1.402(10) . ?
C22 C23 1.404(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.327(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.379(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.345(10) . ?
C31 C36 1.390(10) . ?
C32 C33 1.318(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(13) . ?
C33 H33 0.9300 . ?
C34 C35 1.331(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.340(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.361(11) . ?
C41 C46 1.364(10) . ?
C42 C43 1.368(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.354(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.373(15) . ?
C44 H44 0.9300 . ?
C45 C46 1.361(13) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C52 1.369(9) . ?
C51 C56 1.403(10) . ?
C52 C53 1.336(11) . ?
C52 H52 0.9300 . ?
C53 C54 1.398(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.373(12) . ?
C54 H54 0.9300 . ?
C55 C56 1.345(10) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C62 1.387(11) . ?
C61 C66 1.418(9) . ?
C62 C63 1.378(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.384(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.371(12) . ?
C64 H64 0.9300 . ?
C65 C66 1.393(11) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 C72 1.334(11) . ?
C71 C76 1.372(11) . ?
C72 C73 1.396(13) . ?
C72 H72 0.9300 . ?
C73 C74 1.373(15) . ?
C73 H73 0.9300 . ?
C74 C75 1.272(15) . ?
C74 H74 0.9300 . ?
C75 C76 1.388(13) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.380(10) . ?
C81 C86 1.399(11) . ?
C82 C83 1.360(12) . ?
C82 H82 0.9300 . ?
C83 C84 1.379(14) . ?
C83 H83 0.9300 . ?
C84 C85 1.355(13) . ?
C84 H84 0.9300 . ?
C85 C86 1.365(11) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C91 C96 1.365(10) . ?
C91 C92 1.371(11) . ?
C92 C93 1.359(12) . ?
C92 H92 0.9300 . ?
C93 C94 1.331(14) . ?
C93 H93 0.9300 . ?
C94 C95 1.363(14) . ?
C94 H94 0.9300 . ?
C95 C96 1.351(13) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C8 Cl3 1.704(7) . ?
C8 Cl2 1.705(7) . ?
C8 Cl1 1.714(7) . ?
C8 H8 0.9800 . ?
C9 Cl5 1.683(7) . ?
C9 Cl4 1.683(7) . ?
C9 Cl6 1.712(7) . ?
C9 H9 0.9800 . ?
C10 Cl7 1.691(8) . ?
C10 Cl8 1.693(8) . ?
C10 Cl9 1.708(8) . ?
C10 H10 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
O21 Al1 O12 101.3(2) . . ?
O21 Al1 O11 98.8(2) . . ?
O12 Al1 O11 155.5(2) . . ?
O21 Al1 N1 109.1(2) . . ?
O12 Al1 N1 79.5(2) . . ?
O11 Al1 N1 80.7(2) . . ?
O21 Al1 N2 81.2(2) . . ?
O12 Al1 N2 101.4(2) . . ?
O11 Al1 N2 95.4(2) . . ?
N1 Al1 N2 169.3(3) . . ?
O21 Al1 O22 155.4(2) . . ?
O12 Al1 O22 78.4(2) . . ?
O11 Al1 O22 89.1(2) . . ?
N1 Al1 O22 95.2(2) . . ?
N2 Al1 O22 74.8(2) . . ?
C2 N1 C6 124.9(6) . . ?
C2 N1 Al1 116.9(5) . . ?
C6 N1 Al1 118.1(5) . . ?
C16 N2 C12 121.3(6) . . ?
C16 N2 Al1 123.5(5) . . ?
C12 N2 Al1 115.1(5) . . ?
C1 O11 Al1 118.5(4) . . ?
C7 O12 Al1 121.1(4) . . ?
C11 O21 Al1 121.7(4) . . ?
C17 O22 Al1 116.7(4) . . ?
C17 O22 H1 121.6 . . ?
Al1 O22 H1 121.6 . . ?
O11 C1 C21 109.6(5) . . ?
O11 C1 C31 110.3(5) . . ?
C21 C1 C31 106.8(6) . . ?
O11 C1 C2 107.9(5) . . ?
C21 C1 C2 116.2(6) . . ?
C31 C1 C2 105.9(5) . . ?
N1 C2 C3 118.1(7) . . ?
N1 C2 C1 114.3(6) . . ?
C3 C2 C1 127.3(7) . . ?
C4 C3 C2 118.2(7) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C5 C4 C3 122.7(8) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 117.0(7) . . ?
C4 C5 H5 121.5 . . ?
C6 C5 H5 121.5 . . ?
N1 C6 C5 119.0(7) . . ?
N1 C6 C7 114.3(6) . . ?
C5 C6 C7 126.7(7) . . ?
O12 C7 C51 111.0(5) . . ?
O12 C7 C6 107.0(6) . . ?
C51 C7 C6 108.1(5) . . ?
O12 C7 C41 109.8(5) . . ?
C51 C7 C41 107.6(6) . . ?
C6 C7 C41 113.3(6) . . ?
O21 C11 C12 109.8(5) . . ?
O21 C11 C71 107.6(5) . . ?
C12 C11 C71 109.3(6) . . ?
O21 C11 C61 112.0(6) . . ?
C12 C11 C61 107.7(6) . . ?
C71 C11 C61 110.4(5) . . ?
N2 C12 C13 120.4(7) . . ?
N2 C12 C11 111.5(6) . . ?
C13 C12 C11 128.1(6) . . ?
C14 C13 C12 120.1(7) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 117.7(8) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
C14 C15 C16 121.6(7) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N2 C16 C15 118.9(7) . . ?
N2 C16 C17 115.1(6) . . ?
C15 C16 C17 126.0(7) . . ?
O22 C17 C81 105.6(6) . . ?
O22 C17 C16 109.2(6) . . ?
C81 C17 C16 110.8(6) . . ?
O22 C17 C91 109.7(6) . . ?
C81 C17 C91 113.7(6) . . ?
C16 C17 C91 107.9(6) . . ?
C22 C21 C26 116.2(7) . . ?
C22 C21 C1 123.9(7) . . ?
C26 C21 C1 119.9(7) . . ?
C21 C22 C23 119.3(9) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C24 C23 C22 122.9(9) . . ?
C24 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C25 C24 C23 118.6(10) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 118.7(10) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C21 124.3(9) . . ?
C25 C26 H26 117.8 . . ?
C21 C26 H26 117.8 . . ?
C32 C31 C36 118.3(7) . . ?
C32 C31 C1 118.5(7) . . ?
C36 C31 C1 123.0(7) . . ?
C33 C32 C31 120.3(8) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 121.2(9) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 119.4(8) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.5(9) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C31 121.2(8) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C42 C41 C46 117.3(7) . . ?
C42 C41 C7 122.5(7) . . ?
C46 C41 C7 119.8(7) . . ?
C41 C42 C43 123.8(9) . . ?
C41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C44 C43 C42 118.9(10) . . ?
C44 C43 H43 120.5 . . ?
C42 C43 H43 120.5 . . ?
C43 C44 C45 117.4(10) . . ?
C43 C44 H44 121.3 . . ?
C45 C44 H44 121.3 . . ?
C46 C45 C44 123.5(10) . . ?
C46 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
C45 C46 C41 119.0(9) . . ?
C45 C46 H46 120.5 . . ?
C41 C46 H46 120.5 . . ?
C52 C51 C56 121.0(7) . . ?
C52 C51 C7 117.4(7) . . ?
C56 C51 C7 121.5(7) . . ?
C53 C52 C51 117.9(8) . . ?
C53 C52 H52 121.0 . . ?
C51 C52 H52 121.0 . . ?
C52 C53 C54 121.4(9) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 121.0(9) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56 C55 C54 117.7(9) . . ?
C56 C55 H55 121.2 . . ?
C54 C55 H55 121.2 . . ?
C55 C56 C51 121.0(8) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C62 C61 C66 116.1(7) . . ?
C62 C61 C11 122.1(6) . . ?
C66 C61 C11 121.8(7) . . ?
C63 C62 C61 121.8(8) . . ?
C63 C62 H62 119.1 . . ?
C61 C62 H62 119.1 . . ?
C62 C63 C64 121.6(9) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C65 C64 C63 118.2(9) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C64 C65 C66 120.9(8) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C65 C66 C61 121.4(8) . . ?
C65 C66 H66 119.3 . . ?
C61 C66 H66 119.3 . . ?
C72 C71 C76 118.4(9) . . ?
C72 C71 C11 116.4(8) . . ?
C76 C71 C11 125.2(8) . . ?
C71 C72 C73 118.4(10) . . ?
C71 C72 H72 120.8 . . ?
C73 C72 H72 120.8 . . ?
C74 C73 C72 122.2(10) . . ?
C74 C73 H73 118.9 . . ?
C72 C73 H73 118.9 . . ?
C75 C74 C73 118.4(12) . . ?
C75 C74 H74 120.8 . . ?
C73 C74 H74 120.8 . . ?
C74 C75 C76 121.4(12) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C71 C76 C75 121.2(10) . . ?
C71 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C82 C81 C86 119.0(8) . . ?
C82 C81 C17 116.9(8) . . ?
C86 C81 C17 123.7(7) . . ?
C83 C82 C81 118.4(9) . . ?
C83 C82 H82 120.8 . . ?
C81 C82 H82 120.8 . . ?
C82 C83 C84 121.6(10) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 H83 119.2 . . ?
C85 C84 C83 120.8(10) . . ?
C85 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C84 C85 C86 118.2(10) . . ?
C84 C85 H85 120.9 . . ?
C86 C85 H85 120.9 . . ?
C85 C86 C81 121.7(8) . . ?
C85 C86 H86 119.1 . . ?
C81 C86 H86 119.1 . . ?
C96 C91 C92 114.3(8) . . ?
C96 C91 C17 122.8(8) . . ?
C92 C91 C17 122.5(7) . . ?
C93 C92 C91 124.3(9) . . ?
C93 C92 H92 117.8 . . ?
C91 C92 H92 117.8 . . ?
C94 C93 C92 120.3(11) . . ?
C94 C93 H93 119.8 . . ?
C92 C93 H93 119.8 . . ?
C93 C94 C95 116.6(11) . . ?
C93 C94 H94 121.7 . . ?
C95 C94 H94 121.7 . . ?
C96 C95 C94 123.3(10) . . ?
C96 C95 H95 118.3 . . ?
C94 C95 H95 118.3 . . ?
C95 C96 C91 121.0(10) . . ?
C95 C96 H96 119.5 . . ?
C91 C96 H96 119.5 . . ?
Cl3 C8 Cl2 110.2(5) . . ?
Cl3 C8 Cl1 114.3(5) . . ?
Cl2 C8 Cl1 112.0(5) . . ?
Cl3 C8 H8 106.6 . . ?
Cl2 C8 H8 106.6 . . ?
Cl1 C8 H8 106.6 . . ?
Cl5 C9 Cl4 111.0(6) . . ?
Cl5 C9 Cl6 114.5(6) . . ?
Cl4 C9 Cl6 115.0(6) . . ?
Cl5 C9 H9 105.0 . . ?
Cl4 C9 H9 105.0 . . ?
Cl6 C9 H9 105.0 . . ?
Cl7 C10 Cl8 111.4(7) . . ?
Cl7 C10 Cl9 113.8(7) . . ?
Cl8 C10 Cl9 114.5(7) . . ?
Cl7 C10 H10 105.4 . . ?
Cl8 C10 H10 105.4 . . ?
Cl9 C10 H10 105.4 . . ?

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
O21 Al1 N1 C2 86.9(5) . . . . ?
O12 Al1 N1 C2 -174.6(5) . . . . ?
O11 Al1 N1 C2 -9.2(5) . . . . ?
N2 Al1 N1 C2 -78.4(16) . . . . ?
O22 Al1 N1 C2 -97.5(5) . . . . ?
O21 Al1 N1 C6 -97.0(5) . . . . ?
O12 Al1 N1 C6 1.5(5) . . . . ?
O11 Al1 N1 C6 166.9(5) . . . . ?
N2 Al1 N1 C6 97.7(16) . . . . ?
O22 Al1 N1 C6 78.6(5) . . . . ?
O21 Al1 N2 C16 -177.4(6) . . . . ?
O12 Al1 N2 C16 82.7(6) . . . . ?
O11 Al1 N2 C16 -79.4(6) . . . . ?
N1 Al1 N2 C16 -11.5(19) . . . . ?
O22 Al1 N2 C16 8.2(6) . . . . ?
O21 Al1 N2 C12 -1.8(5) . . . . ?
O12 Al1 N2 C12 -101.7(5) . . . . ?
O11 Al1 N2 C12 96.3(5) . . . . ?
N1 Al1 N2 C12 164.1(14) . . . . ?
O22 Al1 N2 C12 -176.1(6) . . . . ?
O21 Al1 O11 C1 -95.3(4) . . . . ?
O12 Al1 O11 C1 49.4(8) . . . . ?
N1 Al1 O11 C1 12.8(4) . . . . ?
N2 Al1 O11 C1 -177.2(4) . . . . ?
O22 Al1 O11 C1 108.2(4) . . . . ?
O21 Al1 O12 C7 106.2(5) . . . . ?
O11 Al1 O12 C7 -38.2(8) . . . . ?
N1 Al1 O12 C7 -1.4(4) . . . . ?
N2 Al1 O12 C7 -170.6(4) . . . . ?
O22 Al1 O12 C7 -99.0(4) . . . . ?
O12 Al1 O21 C11 96.2(5) . . . . ?
O11 Al1 O21 C11 -98.0(5) . . . . ?
N1 Al1 O21 C11 178.9(5) . . . . ?
N2 Al1 O21 C11 -3.8(5) . . . . ?
O22 Al1 O21 C11 9.5(9) . . . . ?
O21 Al1 O22 C17 -19.7(9) . . . . ?
O12 Al1 O22 C17 -111.5(5) . . . . ?
O11 Al1 O22 C17 89.7(5) . . . . ?
N1 Al1 O22 C17 170.3(5) . . . . ?
N2 Al1 O22 C17 -6.1(5) . . . . ?
Al1 O11 C1 C21 114.1(5) . . . . ?
Al1 O11 C1 C31 -128.5(5) . . . . ?
Al1 O11 C1 C2 -13.3(6) . . . . ?
C6 N1 C2 C3 2.6(10) . . . . ?
Al1 N1 C2 C3 178.4(5) . . . . ?
C6 N1 C2 C1 -171.4(6) . . . . ?
Al1 N1 C2 C1 4.4(7) . . . . ?
O11 C1 C2 N1 5.3(7) . . . . ?
C21 C1 C2 N1 -118.2(6) . . . . ?
C31 C1 C2 N1 123.4(6) . . . . ?
O11 C1 C2 C3 -168.0(6) . . . . ?
C21 C1 C2 C3 68.5(8) . . . . ?
C31 C1 C2 C3 -49.9(9) . . . . ?
N1 C2 C3 C4 0.2(10) . . . . ?
C1 C2 C3 C4 173.3(7) . . . . ?
C2 C3 C4 C5 -1.7(12) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C2 N1 C6 C5 -3.8(10) . . . . ?
Al1 N1 C6 C5 -179.6(5) . . . . ?
C2 N1 C6 C7 174.4(6) . . . . ?
Al1 N1 C6 C7 -1.3(7) . . . . ?
C4 C5 C6 N1 2.1(10) . . . . ?
C4 C5 C6 C7 -175.9(7) . . . . ?
Al1 O12 C7 C51 -116.6(5) . . . . ?
Al1 O12 C7 C6 1.1(7) . . . . ?
Al1 O12 C7 C41 124.5(5) . . . . ?
N1 C6 C7 O12 0.2(8) . . . . ?
C5 C6 C7 O12 178.3(6) . . . . ?
N1 C6 C7 C51 119.8(6) . . . . ?
C5 C6 C7 C51 -62.1(9) . . . . ?
N1 C6 C7 C41 -121.0(6) . . . . ?
C5 C6 C7 C41 57.1(9) . . . . ?
Al1 O21 C11 C12 8.1(7) . . . . ?
Al1 O21 C11 C71 -110.8(6) . . . . ?
Al1 O21 C11 C61 127.7(5) . . . . ?
C16 N2 C12 C13 2.5(11) . . . . ?
Al1 N2 C12 C13 -173.2(6) . . . . ?
C16 N2 C12 C11 -177.9(7) . . . . ?
Al1 N2 C12 C11 6.4(8) . . . . ?
O21 C11 C12 N2 -8.7(8) . . . . ?
C71 C11 C12 N2 109.1(7) . . . . ?
C61 C11 C12 N2 -130.9(6) . . . . ?
O21 C11 C12 C13 170.8(7) . . . . ?
C71 C11 C12 C13 -71.3(10) . . . . ?
C61 C11 C12 C13 48.6(10) . . . . ?
N2 C12 C13 C14 -2.4(13) . . . . ?
C11 C12 C13 C14 178.1(8) . . . . ?
C12 C13 C14 C15 1.5(14) . . . . ?
C13 C14 C15 C16 -0.9(14) . . . . ?
C12 N2 C16 C15 -1.8(11) . . . . ?
Al1 N2 C16 C15 173.6(6) . . . . ?
C12 N2 C16 C17 175.9(7) . . . . ?
Al1 N2 C16 C17 -8.7(9) . . . . ?
C14 C15 C16 N2 1.0(13) . . . . ?
C14 C15 C16 C17 -176.5(8) . . . . ?
Al1 O22 C17 C81 -115.4(5) . . . . ?
Al1 O22 C17 C16 3.8(7) . . . . ?
Al1 O22 C17 C91 121.8(5) . . . . ?
N2 C16 C17 O22 2.5(9) . . . . ?
C15 C16 C17 O22 -179.9(8) . . . . ?
N2 C16 C17 C81 118.4(7) . . . . ?
C15 C16 C17 C81 -64.1(10) . . . . ?
N2 C16 C17 C91 -116.6(7) . . . . ?
C15 C16 C17 C91 60.9(10) . . . . ?
O11 C1 C21 C22 -127.3(7) . . . . ?
C31 C1 C21 C22 113.2(7) . . . . ?
C2 C1 C21 C22 -4.7(9) . . . . ?
O11 C1 C21 C26 51.8(8) . . . . ?
C31 C1 C21 C26 -67.7(8) . . . . ?
C2 C1 C21 C26 174.4(6) . . . . ?
C26 C21 C22 C23 1.7(11) . . . . ?
C1 C21 C22 C23 -179.2(7) . . . . ?
C21 C22 C23 C24 -1.1(13) . . . . ?
C22 C23 C24 C25 0.2(15) . . . . ?
C23 C24 C25 C26 -0.1(14) . . . . ?
C24 C25 C26 C21 0.9(13) . . . . ?
C22 C21 C26 C25 -1.7(11) . . . . ?
C1 C21 C26 C25 179.2(7) . . . . ?
O11 C1 C31 C32 33.5(8) . . . . ?
C21 C1 C31 C32 152.6(7) . . . . ?
C2 C1 C31 C32 -83.0(8) . . . . ?
O11 C1 C31 C36 -151.3(7) . . . . ?
C21 C1 C31 C36 -32.3(9) . . . . ?
C2 C1 C31 C36 92.2(8) . . . . ?
C36 C31 C32 C33 3.1(12) . . . . ?
C1 C31 C32 C33 178.5(7) . . . . ?
C31 C32 C33 C34 -1.8(13) . . . . ?
C32 C33 C34 C35 0.1(14) . . . . ?
C33 C34 C35 C36 0.1(14) . . . . ?
C34 C35 C36 C31 1.4(14) . . . . ?
C32 C31 C36 C35 -3.0(12) . . . . ?
C1 C31 C36 C35 -178.2(7) . . . . ?
O12 C7 C41 C42 76.3(9) . . . . ?
C51 C7 C41 C42 -44.7(9) . . . . ?
C6 C7 C41 C42 -164.2(7) . . . . ?
O12 C7 C41 C46 -96.6(8) . . . . ?
C51 C7 C41 C46 142.4(7) . . . . ?
C6 C7 C41 C46 23.0(9) . . . . ?
C46 C41 C42 C43 -1.5(13) . . . . ?
C7 C41 C42 C43 -174.5(8) . . . . ?
C41 C42 C43 C44 0.7(15) . . . . ?
C42 C43 C44 C45 0.0(16) . . . . ?
C43 C44 C45 C46 0.2(17) . . . . ?
C44 C45 C46 C41 -1.0(16) . . . . ?
C42 C41 C46 C45 1.6(12) . . . . ?
C7 C41 C46 C45 174.8(8) . . . . ?
O12 C7 C51 C52 24.1(9) . . . . ?
C6 C7 C51 C52 -92.9(7) . . . . ?
C41 C7 C51 C52 144.3(6) . . . . ?
O12 C7 C51 C56 -158.8(7) . . . . ?
C6 C7 C51 C56 84.2(8) . . . . ?
C41 C7 C51 C56 -38.6(9) . . . . ?
C56 C51 C52 C53 0.1(12) . . . . ?
C7 C51 C52 C53 177.2(7) . . . . ?
C51 C52 C53 C54 -0.3(14) . . . . ?
C52 C53 C54 C55 0.3(16) . . . . ?
C53 C54 C55 C56 -0.1(15) . . . . ?
C54 C55 C56 C51 -0.1(14) . . . . ?
C52 C51 C56 C55 0.1(12) . . . . ?
C7 C51 C56 C55 -176.9(7) . . . . ?
O21 C11 C61 C62 -20.7(9) . . . . ?
C12 C11 C61 C62 100.2(8) . . . . ?
C71 C11 C61 C62 -140.6(8) . . . . ?
O21 C11 C61 C66 158.8(6) . . . . ?
C12 C11 C61 C66 -80.3(8) . . . . ?
C71 C11 C61 C66 38.9(9) . . . . ?
C66 C61 C62 C63 -0.9(12) . . . . ?
C11 C61 C62 C63 178.6(8) . . . . ?
C61 C62 C63 C64 2.6(14) . . . . ?
C62 C63 C64 C65 -2.1(15) . . . . ?
C63 C64 C65 C66 0.1(15) . . . . ?
C64 C65 C66 C61 1.5(14) . . . . ?
C62 C61 C66 C65 -1.1(12) . . . . ?
C11 C61 C66 C65 179.4(8) . . . . ?
O21 C11 C71 C72 -62.4(8) . . . . ?
C12 C11 C71 C72 178.4(7) . . . . ?
C61 C11 C71 C72 60.1(8) . . . . ?
O21 C11 C71 C76 116.3(8) . . . . ?
C12 C11 C71 C76 -2.9(9) . . . . ?
C61 C11 C71 C76 -121.1(8) . . . . ?
C76 C71 C72 C73 1.8(12) . . . . ?
C11 C71 C72 C73 -179.4(7) . . . . ?
C71 C72 C73 C74 0.3(15) . . . . ?
C72 C73 C74 C75 -2.0(17) . . . . ?
C73 C74 C75 C76 1.4(17) . . . . ?
C72 C71 C76 C75 -2.4(12) . . . . ?
C11 C71 C76 C75 178.9(8) . . . . ?
C74 C75 C76 C71 0.8(15) . . . . ?
O22 C17 C81 C82 -72.4(8) . . . . ?
C16 C17 C81 C82 169.5(7) . . . . ?
C91 C17 C81 C82 47.8(9) . . . . ?
O22 C17 C81 C86 100.6(8) . . . . ?
C16 C17 C81 C86 -17.5(9) . . . . ?
C91 C17 C81 C86 -139.2(7) . . . . ?
C86 C81 C82 C83 4.6(11) . . . . ?
C17 C81 C82 C83 177.9(7) . . . . ?
C81 C82 C83 C84 -5.1(13) . . . . ?
C82 C83 C84 C85 3.9(15) . . . . ?
C83 C84 C85 C86 -2.0(14) . . . . ?
C84 C85 C86 C81 1.6(13) . . . . ?
C82 C81 C86 C85 -3.0(12) . . . . ?
C17 C81 C86 C85 -175.8(7) . . . . ?
O22 C17 C91 C96 153.8(7) . . . . ?
C81 C17 C91 C96 35.8(10) . . . . ?
C16 C17 C91 C96 -87.4(9) . . . . ?
O22 C17 C91 C92 -34.2(10) . . . . ?
C81 C17 C91 C92 -152.1(8) . . . . ?
C16 C17 C91 C92 84.6(9) . . . . ?
C96 C91 C92 C93 -3.4(14) . . . . ?
C17 C91 C92 C93 -176.1(9) . . . . ?
C91 C92 C93 C94 2.0(17) . . . . ?
C92 C93 C94 C95 -1.4(16) . . . . ?
C93 C94 C95 C96 2.5(17) . . . . ?
C94 C95 C96 C91 -4.2(15) . . . . ?
C92 C91 C96 C95 4.3(12) . . . . ?
C17 C91 C96 C95 177.0(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        62.49
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.070
