# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1429409'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_audit_creation_date             2016-04-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H19 Al N2 O4, C7 H8'
_chemical_formula_sum            'C34 H27 Al N2 O4'
_chemical_formula_weight         554.55
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.1416(15)
_cell_length_b                   21.238(2)
_cell_length_c                   10.7010(11)
_cell_angle_alpha                90
_cell_angle_beta                 93.260(4)
_cell_angle_gamma                90
_cell_volume                     2754.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.189
_cell_measurement_theta_min      2.550
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6169
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0720 before and 0.0556 after correction.
The Ratio of minimum to maximum transmission is 0.8274.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.550
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'PHOTON area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    '0.5 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_source_type              'Incoatec I\mus'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4875
_reflns_number_total             6260
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+0.4487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1167
_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. Rigid body (RIGU) restrains
 C28A, C29A, C30A, C31A, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C29, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: C28(0.5) H28(0.5) C28A(0.5) H28A(0.5) C29(0.5) H29(0.5) C29A(0.5)
 H29A(0.5) C30(0.5) H30(0.5) C30A(0.5) H30A(0.5) C31(0.5) C31A(0.5) C32(0.5)
 H32(0.5) C32A(0.5) H32A(0.5) C33(0.5) H33(0.5) C33A(0.5) H33A(0.5) C34(0.5)
 H34A(0.5) H34B(0.5) H34C(0.5) C34A(0.5) H34D(0.5) H34E(0.5) H34F(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C28(H28), C28A(H28A), C29(H29), C29A(H29A), C30(H30), C30A(H30A), C32(H32),
 C32A(H32A), C33(H33), C33A(H33A)
4.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F)
;
_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
Al1 Al 0.38207(4) 0.08561(2) 0.80756(4) 0.02047(12) Uani 1 1 d . . . . .
O1 O 0.28817(10) 0.12166(5) 0.69443(10) 0.0292(3) Uani 1 1 d . . . . .
O2 O 0.40517(9) 0.27802(4) 0.90086(9) 0.0232(2) Uani 1 1 d . . . . .
O3 O 0.52694(9) 0.08336(5) 0.78528(10) 0.0258(2) Uani 1 1 d . . . . .
O4 O 0.41734(9) -0.07708(4) 0.58513(9) 0.0222(2) Uani 1 1 d . . . . .
N1 N 0.36686(10) 0.00702(5) 0.69401(11) 0.0215(3) Uani 1 1 d . . . . .
N2 N 0.41105(10) 0.17308(5) 0.88281(11) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.25571(13) 0.17947(7) 0.66416(13) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.18188(14) 0.18832(8) 0.55992(14) 0.0291(4) Uani 1 1 d . . . . .
H2 H 0.1557 0.1535 0.5146 0.035 Uiso 1 1 calc R . . . .
C3 C 0.14760(14) 0.24758(8) 0.52361(15) 0.0331(4) Uani 1 1 d . . . . .
H3 H 0.0984 0.2524 0.4544 0.040 Uiso 1 1 calc R . . . .
C4 C 0.18573(15) 0.30040(8) 0.58929(17) 0.0364(4) Uani 1 1 d . . . . .
H4 H 0.1627 0.3404 0.5638 0.044 Uiso 1 1 calc R . . . .
C5 C 0.25752(14) 0.29332(7) 0.69185(16) 0.0306(4) Uani 1 1 d . . . . .
H5 H 0.2829 0.3287 0.7360 0.037 Uiso 1 1 calc R . . . .
C6 C 0.29318(12) 0.23325(7) 0.73103(13) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.36944(12) 0.22562(6) 0.83733(13) 0.0202(3) Uani 1 1 d . . . . .
C8 C 0.47580(12) 0.25575(7) 0.99644(13) 0.0217(3) Uani 1 1 d . . . . .
C9 C 0.53057(13) 0.29015(8) 1.08950(14) 0.0271(3) Uani 1 1 d . . . . .
H9 H 0.5256 0.3338 1.0939 0.033 Uiso 1 1 calc R . . . .
C10 C 0.59365(14) 0.25521(8) 1.17619(14) 0.0304(4) Uani 1 1 d . . . . .
H10 H 0.6324 0.2758 1.2416 0.036 Uiso 1 1 calc R . . . .
C11 C 0.60041(15) 0.18980(8) 1.16769(15) 0.0327(4) Uani 1 1 d . . . . .
H11 H 0.6437 0.1680 1.2278 0.039 Uiso 1 1 calc R . . . .
C12 C 0.54473(14) 0.15610(8) 1.07263(14) 0.0290(4) Uani 1 1 d . . . . .
H12 H 0.5500 0.1125 1.0672 0.035 Uiso 1 1 calc R . . . .
C13 C 0.48082(12) 0.19083(7) 0.98615(13) 0.0214(3) Uani 1 1 d . . . . .
C14 C 0.59811(13) 0.04206(6) 0.74336(13) 0.0200(3) Uani 1 1 d . . . . .
C15 C 0.71103(13) 0.05353(7) 0.76432(14) 0.0246(3) Uani 1 1 d . . . . .
H15 H 0.7345 0.0897 0.8069 0.030 Uiso 1 1 calc R . . . .
C16 C 0.78806(13) 0.01198(7) 0.72270(15) 0.0291(4) Uani 1 1 d . . . . .
H16 H 0.8628 0.0201 0.7385 0.035 Uiso 1 1 calc R . . . .
C17 C 0.75515(14) -0.04212(8) 0.65721(16) 0.0319(4) Uani 1 1 d . . . . .
H17 H 0.8077 -0.0699 0.6294 0.038 Uiso 1 1 calc R . . . .
C18 C 0.64498(13) -0.05433(7) 0.63378(14) 0.0265(3) Uani 1 1 d . . . . .
H18 H 0.6230 -0.0902 0.5892 0.032 Uiso 1 1 calc R . . . .
C19 C 0.56511(12) -0.01301(6) 0.67664(13) 0.0195(3) Uani 1 1 d . . . . .
C20 C 0.44949(12) -0.02565(6) 0.65447(12) 0.0189(3) Uani 1 1 d . . . . .
C21 C 0.30342(13) -0.07606(7) 0.58164(13) 0.0222(3) Uani 1 1 d . . . . .
C22 C 0.23094(14) -0.11842(7) 0.52364(15) 0.0286(4) Uani 1 1 d . . . . .
H22 H 0.2548 -0.1531 0.4797 0.034 Uiso 1 1 calc R . . . .
C23 C 0.12013(14) -0.10557(8) 0.53554(16) 0.0334(4) Uani 1 1 d . . . . .
H23 H 0.0675 -0.1327 0.4990 0.040 Uiso 1 1 calc R . . . .
C24 C 0.08557(15) -0.05308(8) 0.60071(17) 0.0358(4) Uani 1 1 d . . . . .
H24 H 0.0104 -0.0457 0.6055 0.043 Uiso 1 1 calc R . . . .
C25 C 0.16011(14) -0.01155(8) 0.65858(16) 0.0312(4) Uani 1 1 d . . . . .
H25 H 0.1367 0.0233 0.7024 0.037 Uiso 1 1 calc R . . . .
C26 C 0.27087(13) -0.02428(7) 0.64836(14) 0.0227(3) Uani 1 1 d . . . . .
C27 C 0.32575(17) 0.04505(8) 0.95529(15) 0.0370(4) Uani 1 1 d . . . . .
H27A H 0.3198 0.0757 1.0205 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.3755 0.0122 0.9837 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.2544 0.0273 0.9341 0.055 Uiso 1 1 calc GR . . . .
C28 C -0.0584(9) 0.2095(4) 0.7538(8) 0.0361(13) Uani 0.5 1 d . U P A 1
H28 H -0.0433 0.2315 0.6815 0.043 Uiso 0.5 1 calc R . P A 1
C28A C -0.1377(10) 0.2315(6) 0.8428(10) 0.0338(19) Uani 0.5 1 d . U P B 2
H28A H -0.1660 0.2692 0.8102 0.041 Uiso 0.5 1 calc R . P B 2
C29 C -0.1274(12) 0.2305(7) 0.8253(12) 0.0373(17) Uani 0.5 1 d . U P A 1
H29 H -0.1658 0.2668 0.8015 0.045 Uiso 0.5 1 calc R . P A 1
C29A C -0.1684(9) 0.2100(4) 0.9424(10) 0.0414(19) Uani 0.5 1 d . U P B 2
H29A H -0.2202 0.2335 0.9831 0.050 Uiso 0.5 1 calc R . P B 2
C30 C -0.1524(9) 0.1998(5) 0.9497(10) 0.0376(14) Uani 0.5 1 d . U P A 1
H30 H -0.2034 0.2164 1.0023 0.045 Uiso 0.5 1 calc R . P A 1
C30A C -0.1325(5) 0.1527(3) 1.0012(5) 0.0424(14) Uani 0.5 1 d . U P B 2
H30A H -0.1621 0.1387 1.0745 0.051 Uiso 0.5 1 calc R . P B 2
C31 C -0.0957(5) 0.1478(3) 0.9769(5) 0.0299(10) Uani 0.5 1 d . U P A 1
C31A C -0.0521(4) 0.1189(2) 0.9448(5) 0.0395(10) Uani 0.5 1 d . U P B 2
C32 C -0.0223(4) 0.1225(2) 0.8939(5) 0.0272(9) Uani 0.5 1 d . U P A 1
H32 H 0.0144 0.0850 0.9135 0.033 Uiso 0.5 1 calc R . P A 1
C32A C -0.0135(4) 0.1403(2) 0.8342(6) 0.0369(12) Uani 0.5 1 d . U P B 2
H32A H 0.0410 0.1177 0.7964 0.044 Uiso 0.5 1 calc R . P B 2
C33 C -0.0040(5) 0.1531(3) 0.7828(4) 0.0326(10) Uani 0.5 1 d . U P A 1
H33 H 0.0444 0.1360 0.7276 0.039 Uiso 0.5 1 calc R . P A 1
C33A C -0.0543(8) 0.1953(4) 0.7773(8) 0.0428(18) Uani 0.5 1 d . U P B 2
H33A H -0.0300 0.2087 0.7008 0.051 Uiso 0.5 1 calc R . P B 2
C34 C -0.1151(4) 0.11617(19) 1.0989(4) 0.0495(10) Uani 0.5 1 d . U P A 1
H34A H -0.1112 0.1468 1.1649 0.074 Uiso 0.5 1 calc GR . P A 1
H34B H -0.0597 0.0845 1.1156 0.074 Uiso 0.5 1 calc GR . P A 1
H34C H -0.1867 0.0969 1.0943 0.074 Uiso 0.5 1 calc GR . P A 1
C34A C -0.0104(4) 0.0579(2) 1.0031(5) 0.0697(14) Uani 0.5 1 d . U P B 2
H34D H -0.0671 0.0265 0.9943 0.105 Uiso 0.5 1 calc GR . P B 2
H34E H 0.0091 0.0646 1.0903 0.105 Uiso 0.5 1 calc GR . P B 2
H34F H 0.0534 0.0440 0.9618 0.105 Uiso 0.5 1 calc GR . P 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 O1 1.7873(12) . ?
Al1 O3 1.7891(12) . ?
Al1 N1 2.0666(13) . ?
Al1 N2 2.0472(12) . ?
Al1 C27 1.9574(16) . ?
O1 C1 1.3240(18) . ?
O2 C7 1.3621(17) . ?
O2 C8 1.3804(18) . ?
O3 C14 1.3272(17) . ?
O4 C20 1.3650(16) . ?
O4 C21 1.3818(18) . ?
N1 C20 1.3097(18) . ?
N1 C26 1.4049(19) . ?
N2 C7 1.3074(18) . ?
N2 C13 1.4057(19) . ?
C1 C2 1.403(2) . ?
C1 C6 1.410(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.375(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.404(2) . ?
C6 C7 1.434(2) . ?
C8 C9 1.376(2) . ?
C8 C13 1.385(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(2) . ?
C14 C15 1.398(2) . ?
C14 C19 1.416(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.372(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.404(2) . ?
C19 C20 1.436(2) . ?
C21 C22 1.381(2) . ?
C21 C26 1.381(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.392(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(2) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C29 1.248(14) . ?
C28 C33 1.396(8) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.237(16) . ?
C28A C33A 1.480(13) . ?
C29 H29 0.9300 . ?
C29 C30 1.528(17) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.427(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.325(10) . ?
C30A H30A 0.9300 . ?
C30A C31A 1.379(7) . ?
C31 C32 1.402(6) . ?
C31 C34 1.498(6) . ?
C31A C32A 1.375(7) . ?
C31A C34A 1.512(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(5) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.394(8) . ?
C33 H33 0.9300 . ?
C33A H33A 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?

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 O3 121.02(6) . . ?
O1 Al1 N1 85.15(5) . . ?
O1 Al1 N2 88.08(5) . . ?
O1 Al1 C27 119.79(8) . . ?
O3 Al1 N1 87.46(5) . . ?
O3 Al1 N2 85.89(5) . . ?
O3 Al1 C27 119.15(7) . . ?
N2 Al1 N1 166.35(5) . . ?
C27 Al1 N1 95.50(6) . . ?
C27 Al1 N2 98.15(6) . . ?
C1 O1 Al1 137.09(10) . . ?
C7 O2 C8 104.87(11) . . ?
C14 O3 Al1 136.61(10) . . ?
C20 O4 C21 104.90(11) . . ?
C20 N1 Al1 124.98(10) . . ?
C20 N1 C26 105.82(12) . . ?
C26 N1 Al1 129.14(10) . . ?
C7 N2 Al1 125.02(10) . . ?
C7 N2 C13 105.48(12) . . ?
C13 N2 Al1 129.43(10) . . ?
O1 C1 C2 119.11(14) . . ?
O1 C1 C6 122.97(14) . . ?
C2 C1 C6 117.91(14) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.12(15) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.63(16) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.68(15) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.68(16) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C7 119.09(13) . . ?
C5 C6 C1 119.98(14) . . ?
C5 C6 C7 120.91(14) . . ?
O2 C7 C6 118.45(12) . . ?
N2 C7 O2 113.96(13) . . ?
N2 C7 C6 127.58(13) . . ?
O2 C8 C13 108.09(12) . . ?
C9 C8 O2 127.49(14) . . ?
C9 C8 C13 124.39(14) . . ?
C8 C9 H9 122.4 . . ?
C8 C9 C10 115.25(15) . . ?
C10 C9 H9 122.4 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.50(15) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.24(16) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 H12 121.8 . . ?
C13 C12 C11 116.48(15) . . ?
C13 C12 H12 121.8 . . ?
C8 C13 N2 107.59(13) . . ?
C8 C13 C12 120.15(14) . . ?
C12 C13 N2 132.22(14) . . ?
O3 C14 C15 118.82(13) . . ?
O3 C14 C19 123.04(14) . . ?
C15 C14 C19 118.13(13) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.92(14) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.69(15) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.80(15) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.44(14) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C20 118.92(13) . . ?
C18 C19 C14 120.00(14) . . ?
C18 C19 C20 121.07(13) . . ?
O4 C20 C19 119.09(12) . . ?
N1 C20 O4 113.51(13) . . ?
N1 C20 C19 127.40(13) . . ?
C22 C21 O4 127.83(14) . . ?
C22 C21 C26 123.87(15) . . ?
C26 C21 O4 108.30(13) . . ?
C21 C22 H22 122.3 . . ?
C21 C22 C23 115.33(15) . . ?
C23 C22 H22 122.3 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.70(16) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.74(16) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 121.5 . . ?
C26 C25 C24 117.02(15) . . ?
C26 C25 H25 121.5 . . ?
C21 C26 N1 107.48(13) . . ?
C21 C26 C25 120.32(15) . . ?
C25 C26 N1 132.19(14) . . ?
Al1 C27 H27A 109.5 . . ?
Al1 C27 H27B 109.5 . . ?
Al1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 H28 120.2 . . ?
C29 C28 C33 119.7(8) . . ?
C33 C28 H28 120.2 . . ?
C29A C28A H28A 121.2 . . ?
C29A C28A C33A 117.7(10) . . ?
C33A C28A H28A 121.2 . . ?
C28 C29 H29 118.1 . . ?
C28 C29 C30 123.8(11) . . ?
C30 C29 H29 118.1 . . ?
C28A C29A H29A 116.7 . . ?
C28A C29A C30A 126.5(8) . . ?
C30A C29A H29A 116.7 . . ?
C29 C30 H30 122.6 . . ?
C31 C30 C29 114.9(8) . . ?
C31 C30 H30 122.6 . . ?
C29A C30A H30A 121.4 . . ?
C31A C30A C29A 117.2(6) . . ?
C31A C30A H30A 121.4 . . ?
C30 C31 C32 121.4(6) . . ?
C30 C31 C34 117.4(7) . . ?
C32 C31 C34 121.2(5) . . ?
C30A C31A C34A 119.6(5) . . ?
C32A C31A C30A 119.2(4) . . ?
C32A C31A C34A 121.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(5) . . ?
C33 C32 H32 119.9 . . ?
C31A C32A H32A 119.2 . . ?
C31A C32A C33A 121.6(5) . . ?
C33A C32A H32A 119.2 . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.8(6) . . ?
C32 C33 H33 120.1 . . ?
C28A C33A H33A 121.2 . . ?
C32A C33A C28A 117.6(7) . . ?
C32A C33A H33A 121.2 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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
Al1 O1 C1 C2 176.08(12) . . . . ?
Al1 O1 C1 C6 -3.0(2) . . . . ?
Al1 O3 C14 C15 -166.95(11) . . . . ?
Al1 O3 C14 C19 13.9(2) . . . . ?
Al1 N1 C20 O4 177.26(8) . . . . ?
Al1 N1 C20 C19 -2.5(2) . . . . ?
Al1 N1 C26 C21 -177.03(10) . . . . ?
Al1 N1 C26 C25 3.7(2) . . . . ?
Al1 N2 C7 O2 -177.08(9) . . . . ?
Al1 N2 C7 C6 2.7(2) . . . . ?
Al1 N2 C13 C8 177.30(9) . . . . ?
Al1 N2 C13 C12 -4.8(2) . . . . ?
O1 Al1 O3 C14 -98.03(14) . . . . ?
O1 C1 C2 C3 -178.74(15) . . . . ?
O1 C1 C6 C5 178.38(14) . . . . ?
O1 C1 C6 C7 -0.4(2) . . . . ?
O2 C8 C9 C10 177.91(14) . . . . ?
O2 C8 C13 N2 -0.52(15) . . . . ?
O2 C8 C13 C12 -178.73(13) . . . . ?
O3 Al1 O1 C1 -79.73(16) . . . . ?
O3 C14 C15 C16 179.92(13) . . . . ?
O3 C14 C19 C18 179.28(13) . . . . ?
O3 C14 C19 C20 -1.0(2) . . . . ?
O4 C21 C22 C23 -179.97(14) . . . . ?
O4 C21 C26 N1 -0.15(16) . . . . ?
O4 C21 C26 C25 179.22(13) . . . . ?
N1 Al1 O1 C1 -163.83(15) . . . . ?
N1 Al1 O3 C14 -15.23(14) . . . . ?
N2 Al1 O1 C1 4.31(15) . . . . ?
N2 Al1 O3 C14 176.70(14) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C6 C7 O2 179.83(12) . . . . ?
C1 C6 C7 N2 0.1(2) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
C2 C1 C6 C7 -179.46(13) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C4 C5 C6 C7 179.18(15) . . . . ?
C5 C6 C7 O2 1.1(2) . . . . ?
C5 C6 C7 N2 -178.67(14) . . . . ?
C6 C1 C2 C3 0.4(2) . . . . ?
C7 O2 C8 C9 -177.63(14) . . . . ?
C7 O2 C8 C13 0.59(14) . . . . ?
C7 N2 C13 C8 0.23(15) . . . . ?
C7 N2 C13 C12 178.14(16) . . . . ?
C8 O2 C7 N2 -0.48(15) . . . . ?
C8 O2 C7 C6 179.75(12) . . . . ?
C8 C9 C10 C11 0.3(2) . . . . ?
C9 C8 C13 N2 177.77(13) . . . . ?
C9 C8 C13 C12 -0.4(2) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C12 C13 N2 -177.04(15) . . . . ?
C11 C12 C13 C8 0.6(2) . . . . ?
C13 N2 C7 O2 0.16(15) . . . . ?
C13 N2 C7 C6 179.91(14) . . . . ?
C13 C8 C9 C10 0.0(2) . . . . ?
C14 C15 C16 C17 0.9(2) . . . . ?
C14 C19 C20 O4 176.93(12) . . . . ?
C14 C19 C20 N1 -3.3(2) . . . . ?
C15 C14 C19 C18 0.1(2) . . . . ?
C15 C14 C19 C20 179.86(13) . . . . ?
C15 C16 C17 C18 0.0(2) . . . . ?
C16 C17 C18 C19 -0.7(2) . . . . ?
C17 C18 C19 C14 0.7(2) . . . . ?
C17 C18 C19 C20 -179.05(14) . . . . ?
C18 C19 C20 O4 -3.3(2) . . . . ?
C18 C19 C20 N1 176.48(14) . . . . ?
C19 C14 C15 C16 -0.9(2) . . . . ?
C20 O4 C21 C22 -179.50(15) . . . . ?
C20 O4 C21 C26 0.12(14) . . . . ?
C20 N1 C26 C21 0.12(16) . . . . ?
C20 N1 C26 C25 -179.15(16) . . . . ?
C21 O4 C20 N1 -0.05(15) . . . . ?
C21 O4 C20 C19 179.78(12) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C21 C26 N1 179.49(14) . . . . ?
C22 C21 C26 C25 -1.1(2) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 N1 179.90(16) . . . . ?
C24 C25 C26 C21 0.7(2) . . . . ?
C26 N1 C20 O4 -0.05(16) . . . . ?
C26 N1 C20 C19 -179.85(13) . . . . ?
C26 C21 C22 C23 0.5(2) . . . . ?
C27 Al1 O1 C1 102.61(16) . . . . ?
C27 Al1 O3 C14 79.66(15) . . . . ?
C28 C29 C30 C31 -1(2) . . . . ?
C28A C29A C30A C31A 2.9(17) . . . . ?
C29 C28 C33 C32 -3.6(14) . . . . ?
C29 C30 C31 C32 -2.4(14) . . . . ?
C29 C30 C31 C34 178.9(9) . . . . ?
C29A C28A C33A C32A -2.0(18) . . . . ?
C29A C30A C31A C32A -2.2(8) . . . . ?
C29A C30A C31A C34A 179.7(7) . . . . ?
C30 C31 C32 C33 2.6(10) . . . . ?
C30A C31A C32A C33A -0.4(8) . . . . ?
C31 C32 C33 C28 0.5(9) . . . . ?
C31A C32A C33A C28A 2.5(12) . . . . ?
C33 C28 C29 C30 4(2) . . . . ?
C33A C28A C29A C30A -1(2) . . . . ?
C34 C31 C32 C33 -178.8(5) . . . . ?
C34A C31A C32A C33A 177.6(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_7a
_database_code_depnum_ccdc_archive 'CCDC 1429410'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H22 Al N O2'
_chemical_formula_weight         323.35

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'
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'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 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, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   26.3261(13)
_cell_length_b                   10.5969(4)
_cell_length_c                   26.0751(11)
_cell_angle_alpha                90
_cell_angle_beta                 105.305(2)
_cell_angle_gamma                90
_cell_volume                     7016.3(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4342
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      24.99

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             2752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100
_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            34479
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         0.802
_diffrn_reflns_theta_max         25.061
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             12422
_reflns_number_gt                7782
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_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)+(0.0644P)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         12422
_refine_ls_number_parameters     849
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1201
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.181
_refine_ls_shift/su_mean         0.002

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 0.91296(3) 0.48827(7) 0.35571(3) 0.0187(2) Uani 1 1 d . . . . .
Al2 Al 0.58585(3) -0.56395(7) 0.13944(3) 0.01731(19) Uani 1 1 d . . . . .
Al3 Al 0.89388(3) -0.07292(7) 0.10519(3) 0.0199(2) Uani 1 1 d . . . . .
Al4 Al 0.60775(3) -0.00557(7) -0.11266(3) 0.0195(2) Uani 1 1 d . . . . .
O2 O 0.99626(7) 0.20111(15) 0.31093(6) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.85800(11) -0.0016(2) 0.29103(10) 0.0232(7) Uani 1 1 d . . . . .
H10 H 0.8559 -0.0847 0.2792 0.028 Uiso 1 1 calc R U . . .
O4 O 0.50514(6) -0.27817(14) 0.18810(6) 0.0167(4) Uani 1 1 d . . . . .
C22 C 0.41107(11) -0.5865(3) 0.18159(10) 0.0262(7) Uani 1 1 d . . . . .
H22 H 0.3909 -0.6591 0.1801 0.031 Uiso 1 1 calc R U . . .
C29 C 0.64138(11) -0.0719(2) 0.19923(10) 0.0225(6) Uani 1 1 d . . . . .
H29 H 0.6437 0.0118 0.2104 0.027 Uiso 1 1 calc R U . . .
O6 O 0.97238(7) 0.21112(15) 0.05178(6) 0.0189(4) Uani 1 1 d . . . . .
C48 C 0.83650(11) 0.4160(2) 0.04103(10) 0.0217(6) Uani 1 1 d . . . . .
H48 H 0.8340 0.4993 0.0294 0.026 Uiso 1 1 calc R U . . .
O8 O 0.53287(7) 0.27773(15) -0.05485(6) 0.0194(4) Uani 1 1 d . . . . .
C17 C 0.74974(11) 0.3587(2) 0.29558(11) 0.0303(7) Uani 1 1 d . . . . .
H17A H 0.7789 0.4165 0.3023 0.045 Uiso 1 1 calc R U . . .
H17B H 0.7203 0.3983 0.3044 0.045 Uiso 1 1 calc R U . . .
H17C H 0.7401 0.3356 0.2587 0.045 Uiso 1 1 calc R U . . .
C14 C 0.76565(10) 0.2404(2) 0.32973(10) 0.0215(6) Uani 1 1 d . . . . .
C12 C 0.81438(10) 0.1800(2) 0.31868(9) 0.0180(6) Uani 1 1 d . . . . .
C13 C 0.86227(10) 0.2483(2) 0.32707(9) 0.0165(6) Uani 1 1 d . . . . .
C8 C 0.90680(10) 0.1893(2) 0.31683(9) 0.0157(6) Uani 1 1 d . . . . .
C7 C 0.95448(10) 0.2604(2) 0.32150(9) 0.0153(6) Uani 1 1 d . . . . .
C6 C 1.03423(10) 0.2939(2) 0.31455(9) 0.0167(6) Uani 1 1 d . . . . .
C5 C 1.08354(10) 0.2818(2) 0.30634(9) 0.0210(6) Uani 1 1 d . . . . .
H5 H 1.0964 0.2051 0.2978 0.025 Uiso 1 1 calc R U . . .
C4 C 1.11262(11) 0.3927(3) 0.31170(10) 0.0258(7) Uani 1 1 d . . . . .
H4 H 1.1461 0.3908 0.3063 0.031 Uiso 1 1 calc R U . . .
C16 C 0.77710(11) 0.2729(2) 0.38968(10) 0.0277(7) Uani 1 1 d . . . . .
H16A H 0.7845 0.1967 0.4102 0.042 Uiso 1 1 calc R U . . .
H16B H 0.7470 0.3139 0.3964 0.042 Uiso 1 1 calc R U . . .
H16C H 0.8070 0.3282 0.3995 0.042 Uiso 1 1 calc R U . . .
C15 C 0.71806(10) 0.1506(2) 0.31659(11) 0.0309(7) Uani 1 1 d . . . . .
H15A H 0.7102 0.1268 0.2798 0.046 Uiso 1 1 calc R U . . .
H15B H 0.6881 0.1925 0.3233 0.046 Uiso 1 1 calc R U . . .
H15C H 0.7261 0.0765 0.3384 0.046 Uiso 1 1 calc R U . . .
O1 O 0.86515(7) 0.36685(15) 0.34482(7) 0.0220(4) Uani 1 1 d . . . . .
N1 N 0.96294(8) 0.38108(18) 0.33258(7) 0.0164(5) Uani 1 1 d . . . . .
C1 C 1.01412(10) 0.4058(2) 0.32785(9) 0.0187(6) Uani 1 1 d . . . . .
C2 C 1.04343(11) 0.5160(2) 0.33354(10) 0.0241(7) Uani 1 1 d . . . . .
H2 H 1.0305 0.5921 0.3427 0.029 Uiso 1 1 calc R U . . .
C3 C 1.09290(11) 0.5069(2) 0.32493(10) 0.0263(7) Uani 1 1 d . . . . .
H3 H 1.1137 0.5790 0.3281 0.032 Uiso 1 1 calc R U . . .
C9 C 0.90451(11) 0.0639(2) 0.29938(9) 0.0188(6) Uani 1 1 d . . . . .
H9 H 0.9342 0.0253 0.2935 0.023 Uiso 1 1 calc R U . . .
C11 C 0.81425(11) 0.0571(2) 0.30037(9) 0.0216(6) Uani 1 1 d . . . . .
H11 H 0.7830 0.0115 0.2940 0.026 Uiso 1 1 calc R U . . .
C18 C 0.89458(11) 0.6313(2) 0.30693(10) 0.0269(7) Uani 1 1 d . . . . .
H18A H 0.8624 0.6133 0.2805 0.040 Uiso 1 1 calc R U . . .
H18B H 0.9223 0.6454 0.2899 0.040 Uiso 1 1 calc R U . . .
H18C H 0.8900 0.7054 0.3264 0.040 Uiso 1 1 calc R U . . .
C19 C 0.94194(11) 0.5238(3) 0.43123(10) 0.0344(8) Uani 1 1 d . . . . .
H19A H 0.9147 0.5567 0.4457 0.052 Uiso 1 1 calc R U . . .
H19B H 0.9697 0.5848 0.4356 0.052 Uiso 1 1 calc R U . . .
H19C H 0.9557 0.4474 0.4495 0.052 Uiso 1 1 calc R U . . .
C23 C 0.39143(11) -0.4719(3) 0.19462(9) 0.0239(6) Uani 1 1 d . . . . .
H23 H 0.3586 -0.4704 0.2016 0.029 Uiso 1 1 calc R U . . .
C24 C 0.41955(10) -0.3602(2) 0.19743(9) 0.0213(6) Uani 1 1 d . . . . .
H24 H 0.4067 -0.2832 0.2057 0.026 Uiso 1 1 calc R U . . .
C25 C 0.46791(10) -0.3720(2) 0.18710(9) 0.0162(6) Uani 1 1 d . . . . .
C26 C 0.54656(10) -0.3368(2) 0.17628(9) 0.0151(6) Uani 1 1 d . . . . .
C27 C 0.59308(10) -0.2653(2) 0.17767(9) 0.0146(6) Uani 1 1 d . . . . .
C32 C 0.63611(10) -0.3226(2) 0.16398(9) 0.0162(6) Uani 1 1 d . . . . .
C31 C 0.68315(10) -0.2529(2) 0.16863(9) 0.0170(6) Uani 1 1 d . . . . .
C33 C 0.73050(10) -0.3114(2) 0.15344(10) 0.0223(6) Uani 1 1 d . . . . .
C36 C 0.77746(11) -0.2208(2) 0.16425(12) 0.0320(7) Uani 1 1 d . . . . .
H36A H 0.7875 -0.1985 0.2012 0.048 Uiso 1 1 calc R U . . .
H36B H 0.7678 -0.1461 0.1431 0.048 Uiso 1 1 calc R U . . .
H36C H 0.8066 -0.2612 0.1551 0.048 Uiso 1 1 calc R U . . .
N2 N 0.53807(8) -0.45861(18) 0.16645(7) 0.0160(5) Uani 1 1 d . . . . .
C38 C 0.54968(11) -0.6007(2) 0.06562(10) 0.0303(7) Uani 1 1 d . . . . .
H38A H 0.5391 -0.5231 0.0468 0.046 Uiso 1 1 calc R U . . .
H38B H 0.5191 -0.6513 0.0643 0.046 Uiso 1 1 calc R U . . .
H38C H 0.5730 -0.6458 0.0493 0.046 Uiso 1 1 calc R U . . .
O3 O 0.63264(7) -0.44150(15) 0.14592(7) 0.0211(4) Uani 1 1 d . . . . .
C28 C 0.59591(11) -0.1392(2) 0.19483(9) 0.0198(6) Uani 1 1 d . . . . .
H28 H 0.5672 -0.1016 0.2032 0.024 Uiso 1 1 calc R U . . .
C30 C 0.68406(11) -0.1300(2) 0.18674(9) 0.0220(6) Uani 1 1 d . . . . .
H30 H 0.7149 -0.0836 0.1908 0.026 Uiso 1 1 calc R U . . .
C35 C 0.71508(11) -0.3418(2) 0.09367(10) 0.0278(7) Uani 1 1 d . . . . .
H35A H 0.7449 -0.3762 0.0839 0.042 Uiso 1 1 calc R U . . .
H35B H 0.7038 -0.2660 0.0738 0.042 Uiso 1 1 calc R U . . .
H35C H 0.6869 -0.4022 0.0860 0.042 Uiso 1 1 calc R U . . .
C34 C 0.74885(11) -0.4313(2) 0.18626(11) 0.0302(7) Uani 1 1 d . . . . .
H34A H 0.7592 -0.4103 0.2234 0.045 Uiso 1 1 calc R U . . .
H34B H 0.7783 -0.4672 0.1762 0.045 Uiso 1 1 calc R U . . .
H34C H 0.7206 -0.4914 0.1797 0.045 Uiso 1 1 calc R U . . .
C37 C 0.60990(11) -0.7069(2) 0.18657(10) 0.0279(7) Uani 1 1 d . . . . .
H37A H 0.6342 -0.7564 0.1733 0.042 Uiso 1 1 calc R U . . .
H37B H 0.5802 -0.7581 0.1881 0.042 Uiso 1 1 calc R U . . .
H37C H 0.6271 -0.6767 0.2215 0.042 Uiso 1 1 calc R U . . .
C20 C 0.48799(10) -0.4843(2) 0.17379(9) 0.0173(6) Uani 1 1 d . . . . .
C21 C 0.45960(11) -0.5950(2) 0.17082(10) 0.0248(7) Uani 1 1 d . . . . .
H21 H 0.4725 -0.6714 0.1620 0.030 Uiso 1 1 calc R U . . .
C53 C 0.72914(11) 0.0605(2) 0.05923(10) 0.0262(7) Uani 1 1 d . . . . .
H53A H 0.7161 0.0821 0.0223 0.039 Uiso 1 1 calc R U . . .
H53B H 0.7013 0.0238 0.0717 0.039 Uiso 1 1 calc R U . . .
H53C H 0.7575 0.0011 0.0635 0.039 Uiso 1 1 calc R U . . .
C52 C 0.74926(10) 0.1804(2) 0.09155(10) 0.0197(6) Uani 1 1 d . . . . .
C50 C 0.79570(10) 0.2371(2) 0.07424(9) 0.0162(6) Uani 1 1 d . . . . .
C51 C 0.84240(10) 0.1664(2) 0.07798(9) 0.0159(6) Uani 1 1 d . . . . .
O5 O 0.84658(7) 0.04915(15) 0.09731(6) 0.0210(4) Uani 1 1 d . . . . .
N3 N 0.94223(8) 0.03225(18) 0.07832(8) 0.0173(5) Uani 1 1 d . . . . .
C39 C 0.99358(10) 0.0098(2) 0.07369(9) 0.0189(6) Uani 1 1 d . . . . .
C40 C 1.02484(11) -0.0980(2) 0.08208(10) 0.0234(6) Uani 1 1 d . . . . .
H40 H 1.0133 -0.1737 0.0931 0.028 Uiso 1 1 calc R U . . .
C41 C 1.07428(11) -0.0859(3) 0.07299(10) 0.0258(7) Uani 1 1 d . . . . .
H41 H 1.0965 -0.1556 0.0781 0.031 Uiso 1 1 calc R U . . .
C54 C 0.70238(10) 0.2722(2) 0.08197(11) 0.0290(7) Uani 1 1 d . . . . .
H54A H 0.6916 0.2949 0.0450 0.044 Uiso 1 1 calc R U . . .
H54B H 0.7127 0.3467 0.1031 0.044 Uiso 1 1 calc R U . . .
H54C H 0.6736 0.2322 0.0918 0.044 Uiso 1 1 calc R U . . .
C55 C 0.76638(10) 0.1518(2) 0.15143(9) 0.0235(6) Uani 1 1 d . . . . .
H55A H 0.7371 0.1183 0.1624 0.035 Uiso 1 1 calc R U . . .
H55B H 0.7783 0.2281 0.1707 0.035 Uiso 1 1 calc R U . . .
H55C H 0.7945 0.0912 0.1586 0.035 Uiso 1 1 calc R U . . .
C46 C 0.88455(10) 0.2223(2) 0.06197(9) 0.0149(6) Uani 1 1 d . . . . .
C45 C 0.93192(10) 0.1519(2) 0.06471(9) 0.0172(6) Uani 1 1 d . . . . .
C44 C 1.01178(10) 0.1207(2) 0.05721(9) 0.0184(6) Uani 1 1 d . . . . .
C42 C 1.09159(11) 0.0271(3) 0.05653(10) 0.0260(7) Uani 1 1 d . . . . .
H42 H 1.1250 0.0306 0.0509 0.031 Uiso 1 1 calc R U . . .
C43 C 1.06055(10) 0.1350(3) 0.04825(9) 0.0236(6) Uani 1 1 d . . . . .
H43 H 1.0719 0.2112 0.0375 0.028 Uiso 1 1 calc R U . . .
C56 C 0.86919(11) -0.2149(2) 0.05717(11) 0.0320(7) Uani 1 1 d . . . . .
H56A H 0.8446 -0.2640 0.0701 0.048 Uiso 1 1 calc R U . . .
H56B H 0.8986 -0.2667 0.0555 0.048 Uiso 1 1 calc R U . . .
H56C H 0.8522 -0.1835 0.0223 0.048 Uiso 1 1 calc R U . . .
C57 C 0.92958(11) -0.1109(2) 0.17925(10) 0.0290(7) Uani 1 1 d . . . . .
H57A H 0.9436 -0.0345 0.1973 0.044 Uiso 1 1 calc R U . . .
H57B H 0.9578 -0.1694 0.1805 0.044 Uiso 1 1 calc R U . . .
H57C H 0.9049 -0.1476 0.1963 0.044 Uiso 1 1 calc R U . . .
C47 C 0.88142(10) 0.3483(2) 0.04414(9) 0.0199(6) Uani 1 1 d . . . . .
H47 H 0.9097 0.3851 0.0346 0.024 Uiso 1 1 calc R U . . .
C49 C 0.79436(10) 0.3595(2) 0.05550(9) 0.0207(6) Uani 1 1 d . . . . .
H49 H 0.7639 0.4065 0.0524 0.025 Uiso 1 1 calc R U . . .
C60 C 0.43381(11) -0.0222(3) -0.06725(10) 0.0276(7) Uani 1 1 d . . . . .
H60 H 0.4123 -0.0929 -0.0702 0.033 Uiso 1 1 calc R U . . .
C59 C 0.48204(11) -0.0339(3) -0.07868(10) 0.0244(6) Uani 1 1 d . . . . .
H59 H 0.4933 -0.1101 -0.0895 0.029 Uiso 1 1 calc R U . . .
C58 C 0.51266(10) 0.0749(2) -0.07300(9) 0.0179(6) Uani 1 1 d . . . . .
N4 N 0.56275(8) 0.09778(18) -0.08034(8) 0.0170(5) Uani 1 1 d . . . . .
C64 C 0.57292(10) 0.2177(2) -0.06878(9) 0.0175(6) Uani 1 1 d . . . . .
C65 C 0.61920(10) 0.2890(2) -0.06893(9) 0.0157(6) Uani 1 1 d . . . . .
C70 C 0.65969(10) 0.2341(2) -0.08816(9) 0.0170(6) Uani 1 1 d . . . . .
C69 C 0.70504(10) 0.3054(2) -0.08817(9) 0.0165(6) Uani 1 1 d . . . . .
C71 C 0.74851(10) 0.2513(2) -0.11106(10) 0.0186(6) Uani 1 1 d . . . . .
C72 C 0.77214(10) 0.1309(2) -0.08068(10) 0.0250(7) Uani 1 1 d . . . . .
H72A H 0.7900 0.1523 -0.0446 0.038 Uiso 1 1 calc R U . . .
H72B H 0.7967 0.0936 -0.0976 0.038 Uiso 1 1 calc R U . . .
H72C H 0.7444 0.0719 -0.0809 0.038 Uiso 1 1 calc R U . . .
C61 C 0.41638(11) 0.0912(3) -0.05159(10) 0.0280(7) Uani 1 1 d . . . . .
H61 H 0.3835 0.0947 -0.0447 0.034 Uiso 1 1 calc R U . . .
C63 C 0.49470(10) 0.1864(2) -0.05699(9) 0.0180(6) Uani 1 1 d . . . . .
O7 O 0.65451(7) 0.11700(15) -0.10727(7) 0.0211(4) Uani 1 1 d . . . . .
C75 C 0.63554(11) -0.1504(2) -0.06773(10) 0.0284(7) Uani 1 1 d . . . . .
H75A H 0.6556 -0.2025 -0.0853 0.043 Uiso 1 1 calc R U . . .
H75B H 0.6069 -0.1984 -0.0614 0.043 Uiso 1 1 calc R U . . .
H75C H 0.6578 -0.1214 -0.0345 0.043 Uiso 1 1 calc R U . . .
C76 C 0.56718(11) -0.0370(2) -0.18584(10) 0.0284(7) Uani 1 1 d . . . . .
H76A H 0.5526 0.0410 -0.2020 0.043 Uiso 1 1 calc R U . . .
H76B H 0.5392 -0.0951 -0.1859 0.043 Uiso 1 1 calc R U . . .
H76C H 0.5898 -0.0723 -0.2056 0.043 Uiso 1 1 calc R U . . .
C74 C 0.72563(11) 0.2233(2) -0.17071(9) 0.0244(7) Uani 1 1 d . . . . .
H74A H 0.6981 0.1617 -0.1751 0.037 Uiso 1 1 calc R U . . .
H74B H 0.7530 0.1914 -0.1853 0.037 Uiso 1 1 calc R U . . .
H74C H 0.7116 0.2996 -0.1889 0.037 Uiso 1 1 calc R U . . .
C73 C 0.79399(11) 0.3437(2) -0.10667(11) 0.0287(7) Uani 1 1 d . . . . .
H73A H 0.7810 0.4194 -0.1259 0.043 Uiso 1 1 calc R U . . .
H73B H 0.8202 0.3059 -0.1214 0.043 Uiso 1 1 calc R U . . .
H73C H 0.8093 0.3640 -0.0699 0.043 Uiso 1 1 calc R U . . .
C68 C 0.70772(11) 0.4275(2) -0.06817(9) 0.0204(6) Uani 1 1 d . . . . .
H68 H 0.7377 0.4751 -0.0671 0.025 Uiso 1 1 calc R U . . .
C67 C 0.66783(11) 0.4823(2) -0.04963(10) 0.0221(6) Uani 1 1 d . . . . .
H67 H 0.6713 0.5647 -0.0370 0.027 Uiso 1 1 calc R U . . .
C66 C 0.62368(11) 0.4143(2) -0.05016(9) 0.0203(6) Uani 1 1 d . . . . .
H66 H 0.5967 0.4504 -0.0382 0.024 Uiso 1 1 calc R U . . .
C62 C 0.44679(10) 0.1995(3) -0.04593(9) 0.0233(6) Uani 1 1 d . . . . .
H62 H 0.4355 0.2760 -0.0353 0.028 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 O1 1.7697(18) . ?
Al1 N1 1.951(2) . ?
Al1 C19 1.951(3) . ?
Al1 C18 1.956(3) . ?
Al2 O3 1.7662(18) . ?
Al2 C38 1.948(3) . ?
Al2 N2 1.947(2) . ?
Al2 C37 1.949(3) . ?
Al3 O5 1.7694(18) . ?
Al3 C56 1.955(3) . ?
Al3 C57 1.954(3) . ?
Al3 N3 1.956(2) . ?
Al4 O7 1.7695(18) . ?
Al4 C76 1.954(3) . ?
Al4 C75 1.952(3) . ?
Al4 N4 1.959(2) . ?
O2 C7 1.356(3) . ?
O2 C6 1.387(3) . ?
C10 C9 1.374(3) . ?
C10 C11 1.386(4) . ?
C10 H10 0.9300 . ?
O4 C26 1.359(3) . ?
O4 C25 1.392(3) . ?
C22 C21 1.381(4) . ?
C22 C23 1.396(4) . ?
C22 H22 0.9300 . ?
C29 C28 1.372(3) . ?
C29 C30 1.393(3) . ?
C29 H29 0.9300 . ?
O6 C45 1.354(3) . ?
O6 C44 1.391(3) . ?
C48 C47 1.367(3) . ?
C48 C49 1.397(3) . ?
C48 H48 0.9300 . ?
O8 C64 1.360(3) . ?
O8 C63 1.385(3) . ?
C17 C14 1.531(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 C12 1.527(3) . ?
C14 C15 1.538(3) . ?
C14 C16 1.550(3) . ?
C12 C11 1.387(3) . ?
C12 C13 1.419(3) . ?
C13 O1 1.334(3) . ?
C13 C8 1.415(3) . ?
C8 C9 1.401(3) . ?
C8 C7 1.441(3) . ?
C7 N1 1.317(3) . ?
C6 C5 1.376(3) . ?
C6 C1 1.380(3) . ?
C5 C4 1.389(4) . ?
C5 H5 0.9300 . ?
C4 C3 1.395(4) . ?
C4 H4 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N1 C1 1.410(3) . ?
C1 C2 1.386(3) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C11 H11 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(3) . ?
C24 H24 0.9300 . ?
C25 C20 1.383(3) . ?
C26 N2 1.324(3) . ?
C26 C27 1.433(3) . ?
C27 C28 1.405(3) . ?
C27 C32 1.412(3) . ?
C32 O3 1.340(3) . ?
C32 C31 1.419(3) . ?
C31 C30 1.383(3) . ?
C31 C33 1.535(3) . ?
C33 C36 1.531(3) . ?
C33 C35 1.537(3) . ?
C33 C34 1.537(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N2 C20 1.408(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C20 C21 1.382(3) . ?
C21 H21 0.9300 . ?
C53 C52 1.539(3) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 C50 1.533(3) . ?
C52 C55 1.537(3) . ?
C52 C54 1.539(3) . ?
C50 C49 1.383(3) . ?
C50 C51 1.421(3) . ?
C51 O5 1.334(3) . ?
C51 C46 1.415(3) . ?
N3 C45 1.325(3) . ?
N3 C39 1.409(3) . ?
C39 C44 1.380(3) . ?
C39 C40 1.391(3) . ?
C40 C41 1.389(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.389(4) . ?
C41 H41 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C46 C47 1.409(3) . ?
C46 C45 1.439(3) . ?
C44 C43 1.373(3) . ?
C42 C43 1.389(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C47 H47 0.9300 . ?
C49 H49 0.9300 . ?
C60 C61 1.386(4) . ?
C60 C59 1.384(4) . ?
C60 H60 0.9300 . ?
C59 C58 1.392(3) . ?
C59 H59 0.9300 . ?
C58 C63 1.378(3) . ?
C58 N4 1.403(3) . ?
N4 C64 1.317(3) . ?
C64 C65 1.435(3) . ?
C65 C66 1.409(3) . ?
C65 C70 1.417(3) . ?
C70 O7 1.331(3) . ?
C70 C69 1.413(3) . ?
C69 C68 1.390(3) . ?
C69 C71 1.535(3) . ?
C71 C73 1.528(3) . ?
C71 C74 1.541(3) . ?
C71 C72 1.543(3) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C61 C62 1.384(4) . ?
C61 H61 0.9300 . ?
C63 C62 1.373(3) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C68 C67 1.393(3) . ?
C68 H68 0.9300 . ?
C67 C66 1.365(3) . ?
C67 H67 0.9300 . ?
C66 H66 0.9300 . ?
C62 H62 0.9300 . ?

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 N1 92.08(9) . . ?
O1 Al1 C19 111.99(11) . . ?
N1 Al1 C19 107.97(11) . . ?
O1 Al1 C18 114.56(11) . . ?
N1 Al1 C18 108.75(10) . . ?
C19 Al1 C18 118.06(12) . . ?
O3 Al2 C38 112.84(10) . . ?
O3 Al2 N2 92.58(8) . . ?
C38 Al2 N2 106.14(11) . . ?
O3 Al2 C37 114.12(11) . . ?
C38 Al2 C37 117.41(12) . . ?
N2 Al2 C37 110.54(10) . . ?
O5 Al3 C56 112.53(11) . . ?
O5 Al3 C57 113.94(10) . . ?
C56 Al3 C57 117.79(12) . . ?
O5 Al3 N3 92.66(9) . . ?
C56 Al3 N3 110.28(10) . . ?
C57 Al3 N3 106.43(11) . . ?
O7 Al4 C76 113.08(10) . . ?
O7 Al4 C75 112.75(11) . . ?
C76 Al4 C75 118.28(12) . . ?
O7 Al4 N4 92.44(9) . . ?
C76 Al4 N4 106.19(11) . . ?
C75 Al4 N4 110.78(10) . . ?
C7 O2 C6 105.45(18) . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C26 O4 C25 105.80(18) . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C28 C29 C30 119.4(2) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C45 O6 C44 105.65(18) . . ?
C47 C48 C49 119.7(2) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C64 O8 C63 105.54(18) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C14 C17 110.3(2) . . ?
C12 C14 C15 112.0(2) . . ?
C17 C14 C15 107.2(2) . . ?
C12 C14 C16 109.5(2) . . ?
C17 C14 C16 110.8(2) . . ?
C15 C14 C16 107.0(2) . . ?
C11 C12 C13 116.9(2) . . ?
C11 C12 C14 122.2(2) . . ?
C13 C12 C14 120.9(2) . . ?
O1 C13 C8 120.5(2) . . ?
O1 C13 C12 120.0(2) . . ?
C8 C13 C12 119.5(2) . . ?
C9 C8 C13 120.9(2) . . ?
C9 C8 C7 119.0(2) . . ?
C13 C8 C7 120.0(2) . . ?
N1 C7 O2 113.3(2) . . ?
N1 C7 C8 128.2(2) . . ?
O2 C7 C8 118.4(2) . . ?
C5 C6 C1 124.0(2) . . ?
C5 C6 O2 128.0(2) . . ?
C1 C6 O2 108.0(2) . . ?
C6 C5 C4 115.0(2) . . ?
C6 C5 H5 122.5 . . ?
C4 C5 H5 122.5 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 O1 Al1 135.49(16) . . ?
C7 N1 C1 105.8(2) . . ?
C7 N1 Al1 122.99(17) . . ?
C1 N1 Al1 131.08(16) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 N1 107.5(2) . . ?
C2 C1 N1 131.7(2) . . ?
C3 C2 C1 116.5(2) . . ?
C3 C2 H2 121.8 . . ?
C1 C2 H2 121.8 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C10 C11 C12 123.7(3) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 H11 118.1 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C23 C22 121.9(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C25 C24 C23 114.9(2) . . ?
C25 C24 H24 122.6 . . ?
C23 C24 H24 122.6 . . ?
C24 C25 C20 124.2(2) . . ?
C24 C25 O4 128.0(2) . . ?
C20 C25 O4 107.8(2) . . ?
N2 C26 O4 112.7(2) . . ?
N2 C26 C27 128.4(2) . . ?
O4 C26 C27 119.0(2) . . ?
C28 C27 C32 120.7(2) . . ?
C28 C27 C26 119.0(2) . . ?
C32 C27 C26 120.2(2) . . ?
O3 C32 C27 120.6(2) . . ?
O3 C32 C31 119.8(2) . . ?
C27 C32 C31 119.6(2) . . ?
C30 C31 C32 117.1(2) . . ?
C30 C31 C33 121.8(2) . . ?
C32 C31 C33 121.1(2) . . ?
C36 C33 C31 111.7(2) . . ?
C36 C33 C35 107.6(2) . . ?
C31 C33 C35 109.3(2) . . ?
C36 C33 C34 107.2(2) . . ?
C31 C33 C34 110.4(2) . . ?
C35 C33 C34 110.6(2) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C26 N2 C20 106.2(2) . . ?
C26 N2 Al2 122.48(17) . . ?
C20 N2 Al2 130.99(16) . . ?
Al2 C38 H38A 109.5 . . ?
Al2 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Al2 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C32 O3 Al2 134.89(16) . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C31 C30 C29 123.6(2) . . ?
C31 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Al2 C37 H37A 109.5 . . ?
Al2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Al2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C20 C21 120.5(3) . . ?
C25 C20 N2 107.6(2) . . ?
C21 C20 N2 132.0(2) . . ?
C22 C21 C20 116.7(3) . . ?
C22 C21 H21 121.7 . . ?
C20 C21 H21 121.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C52 C55 109.5(2) . . ?
C50 C52 C54 111.8(2) . . ?
C55 C52 C54 107.3(2) . . ?
C50 C52 C53 110.4(2) . . ?
C55 C52 C53 111.1(2) . . ?
C54 C52 C53 106.7(2) . . ?
C49 C50 C51 117.4(2) . . ?
C49 C50 C52 121.6(2) . . ?
C51 C50 C52 121.1(2) . . ?
O5 C51 C46 120.6(2) . . ?
O5 C51 C50 120.0(2) . . ?
C46 C51 C50 119.4(2) . . ?
C51 O5 Al3 135.23(16) . . ?
C45 N3 C39 105.8(2) . . ?
C45 N3 Al3 122.31(17) . . ?
C39 N3 Al3 131.65(17) . . ?
C44 C39 C40 120.6(3) . . ?
C44 C39 N3 107.6(2) . . ?
C40 C39 N3 131.8(2) . . ?
C41 C40 C39 116.0(3) . . ?
C41 C40 H40 122.0 . . ?
C39 C40 H40 122.0 . . ?
C40 C41 C42 122.1(3) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 119.0 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C47 C46 C51 120.8(2) . . ?
C47 C46 C45 118.8(2) . . ?
C51 C46 C45 120.3(2) . . ?
N3 C45 O6 113.0(2) . . ?
N3 C45 C46 128.6(2) . . ?
O6 C45 C46 118.4(2) . . ?
C43 C44 C39 124.3(2) . . ?
C43 C44 O6 127.8(2) . . ?
C39 C44 O6 107.9(2) . . ?
C43 C42 C41 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 114.9(3) . . ?
C44 C43 H43 122.5 . . ?
C42 C43 H43 122.5 . . ?
Al3 C56 H56A 109.5 . . ?
Al3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Al3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Al3 C57 H57A 109.5 . . ?
Al3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Al3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C47 C46 119.4(2) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C50 C49 C48 123.3(2) . . ?
C50 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
C61 C60 C59 122.4(3) . . ?
C61 C60 H60 118.8 . . ?
C59 C60 H60 118.8 . . ?
C60 C59 C58 116.2(3) . . ?
C60 C59 H59 121.9 . . ?
C58 C59 H59 121.9 . . ?
C63 C58 C59 120.5(3) . . ?
C63 C58 N4 107.6(2) . . ?
C59 C58 N4 131.9(2) . . ?
C64 N4 C58 106.1(2) . . ?
C64 N4 Al4 121.90(17) . . ?
C58 N4 Al4 131.19(17) . . ?
N4 C64 O8 112.8(2) . . ?
N4 C64 C65 129.0(2) . . ?
O8 C64 C65 118.3(2) . . ?
C66 C65 C70 120.5(2) . . ?
C66 C65 C64 119.2(2) . . ?
C70 C65 C64 120.2(2) . . ?
O7 C70 C69 120.1(2) . . ?
O7 C70 C65 120.2(2) . . ?
C69 C70 C65 119.7(2) . . ?
C68 C69 C70 117.2(2) . . ?
C68 C69 C71 121.6(2) . . ?
C70 C69 C71 121.2(2) . . ?
C73 C71 C69 112.4(2) . . ?
C73 C71 C74 106.8(2) . . ?
C69 C71 C74 109.3(2) . . ?
C73 C71 C72 106.9(2) . . ?
C69 C71 C72 110.48(19) . . ?
C74 C71 C72 110.9(2) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C61 C60 121.5(3) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C62 C63 C58 123.9(2) . . ?
C62 C63 O8 128.2(2) . . ?
C58 C63 O8 107.9(2) . . ?
C70 O7 Al4 135.61(16) . . ?
Al4 C75 H75A 109.5 . . ?
Al4 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
Al4 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
Al4 C76 H76A 109.5 . . ?
Al4 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
Al4 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C69 C68 C67 123.4(2) . . ?
C69 C68 H68 118.3 . . ?
C67 C68 H68 118.3 . . ?
C66 C67 C68 119.6(2) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C67 C66 C65 119.6(2) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C63 C62 C61 115.6(3) . . ?
C63 C62 H62 122.2 . . ?
C61 C62 H62 122.2 . . ?

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
C17 C14 C12 C11 -121.0(3) . . . . ?
C15 C14 C12 C11 -1.7(3) . . . . ?
C16 C14 C12 C11 116.8(3) . . . . ?
C17 C14 C12 C13 59.3(3) . . . . ?
C15 C14 C12 C13 178.6(2) . . . . ?
C16 C14 C12 C13 -62.9(3) . . . . ?
C11 C12 C13 O1 -179.8(2) . . . . ?
C14 C12 C13 O1 0.0(3) . . . . ?
C11 C12 C13 C8 -0.2(3) . . . . ?
C14 C12 C13 C8 179.5(2) . . . . ?
O1 C13 C8 C9 178.5(2) . . . . ?
C12 C13 C8 C9 -1.1(3) . . . . ?
O1 C13 C8 C7 -4.9(3) . . . . ?
C12 C13 C8 C7 175.5(2) . . . . ?
C6 O2 C7 N1 -1.4(2) . . . . ?
C6 O2 C7 C8 175.5(2) . . . . ?
C9 C8 C7 N1 173.6(2) . . . . ?
C13 C8 C7 N1 -3.1(4) . . . . ?
C9 C8 C7 O2 -2.8(3) . . . . ?
C13 C8 C7 O2 -179.4(2) . . . . ?
C7 O2 C6 C5 -178.8(2) . . . . ?
C7 O2 C6 C1 0.7(2) . . . . ?
C1 C6 C5 C4 -0.8(4) . . . . ?
O2 C6 C5 C4 178.6(2) . . . . ?
C6 C5 C4 C3 0.6(4) . . . . ?
C8 C13 O1 Al1 6.4(3) . . . . ?
C12 C13 O1 Al1 -174.02(17) . . . . ?
N1 Al1 O1 C13 -1.0(2) . . . . ?
C19 Al1 O1 C13 -111.3(2) . . . . ?
C18 Al1 O1 C13 110.8(2) . . . . ?
O2 C7 N1 C1 1.5(3) . . . . ?
C8 C7 N1 C1 -175.0(2) . . . . ?
O2 C7 N1 Al1 -174.28(14) . . . . ?
C8 C7 N1 Al1 9.2(3) . . . . ?
C5 C6 C1 C2 0.4(4) . . . . ?
O2 C6 C1 C2 -179.2(2) . . . . ?
C5 C6 C1 N1 179.7(2) . . . . ?
O2 C6 C1 N1 0.1(3) . . . . ?
C7 N1 C1 C6 -0.9(3) . . . . ?
Al1 N1 C1 C6 174.33(16) . . . . ?
C7 N1 C1 C2 178.2(3) . . . . ?
Al1 N1 C1 C2 -6.5(4) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
N1 C1 C2 C3 -178.8(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C11 C10 C9 C8 -0.5(4) . . . . ?
C13 C8 C9 C10 1.4(4) . . . . ?
C7 C8 C9 C10 -175.2(2) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C13 C12 C11 C10 1.2(4) . . . . ?
C14 C12 C11 C10 -178.5(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 C23 C24 C25 -0.8(4) . . . . ?
C23 C24 C25 C20 1.2(4) . . . . ?
C23 C24 C25 O4 -178.4(2) . . . . ?
C26 O4 C25 C24 178.7(2) . . . . ?
C26 O4 C25 C20 -1.0(2) . . . . ?
C25 O4 C26 N2 1.8(2) . . . . ?
C25 O4 C26 C27 -176.0(2) . . . . ?
N2 C26 C27 C28 -172.9(2) . . . . ?
O4 C26 C27 C28 4.5(3) . . . . ?
N2 C26 C27 C32 4.6(4) . . . . ?
O4 C26 C27 C32 -178.0(2) . . . . ?
C28 C27 C32 O3 -177.7(2) . . . . ?
C26 C27 C32 O3 4.8(3) . . . . ?
C28 C27 C32 C31 1.3(3) . . . . ?
C26 C27 C32 C31 -176.2(2) . . . . ?
O3 C32 C31 C30 179.0(2) . . . . ?
C27 C32 C31 C30 0.0(3) . . . . ?
O3 C32 C31 C33 -0.2(3) . . . . ?
C27 C32 C31 C33 -179.2(2) . . . . ?
C30 C31 C33 C36 3.5(3) . . . . ?
C32 C31 C33 C36 -177.3(2) . . . . ?
C30 C31 C33 C35 -115.5(3) . . . . ?
C32 C31 C33 C35 63.7(3) . . . . ?
C30 C31 C33 C34 122.7(3) . . . . ?
C32 C31 C33 C34 -58.1(3) . . . . ?
O4 C26 N2 C20 -1.9(3) . . . . ?
C27 C26 N2 C20 175.6(2) . . . . ?
O4 C26 N2 Al2 171.85(14) . . . . ?
C27 C26 N2 Al2 -10.6(3) . . . . ?
C27 C32 O3 Al2 -7.7(3) . . . . ?
C31 C32 O3 Al2 173.31(17) . . . . ?
C38 Al2 O3 C32 110.8(2) . . . . ?
N2 Al2 O3 C32 2.0(2) . . . . ?
C37 Al2 O3 C32 -111.8(2) . . . . ?
C30 C29 C28 C27 -0.2(4) . . . . ?
C32 C27 C28 C29 -1.2(4) . . . . ?
C26 C27 C28 C29 176.3(2) . . . . ?
C32 C31 C30 C29 -1.5(4) . . . . ?
C33 C31 C30 C29 177.7(2) . . . . ?
C28 C29 C30 C31 1.6(4) . . . . ?
C24 C25 C20 C21 -0.9(4) . . . . ?
O4 C25 C20 C21 178.8(2) . . . . ?
C24 C25 C20 N2 -179.8(2) . . . . ?
O4 C25 C20 N2 -0.1(3) . . . . ?
C26 N2 C20 C25 1.2(3) . . . . ?
Al2 N2 C20 C25 -171.80(16) . . . . ?
C26 N2 C20 C21 -177.5(3) . . . . ?
Al2 N2 C20 C21 9.5(4) . . . . ?
C23 C22 C21 C20 0.2(4) . . . . ?
C25 C20 C21 C22 0.2(4) . . . . ?
N2 C20 C21 C22 178.7(2) . . . . ?
C55 C52 C50 C49 -115.2(2) . . . . ?
C54 C52 C50 C49 3.5(3) . . . . ?
C53 C52 C50 C49 122.2(2) . . . . ?
C55 C52 C50 C51 63.4(3) . . . . ?
C54 C52 C50 C51 -177.9(2) . . . . ?
C53 C52 C50 C51 -59.3(3) . . . . ?
C49 C50 C51 O5 177.9(2) . . . . ?
C52 C50 C51 O5 -0.7(3) . . . . ?
C49 C50 C51 C46 -0.9(3) . . . . ?
C52 C50 C51 C46 -179.5(2) . . . . ?
C46 C51 O5 Al3 -5.8(3) . . . . ?
C50 C51 O5 Al3 175.36(16) . . . . ?
C56 Al3 O5 C51 -110.0(2) . . . . ?
C57 Al3 O5 C51 112.6(2) . . . . ?
N3 Al3 O5 C51 3.3(2) . . . . ?
C45 N3 C39 C44 0.2(3) . . . . ?
Al3 N3 C39 C44 -173.87(17) . . . . ?
C45 N3 C39 C40 -179.1(3) . . . . ?
Al3 N3 C39 C40 6.9(4) . . . . ?
C44 C39 C40 C41 0.1(4) . . . . ?
N3 C39 C40 C41 179.3(2) . . . . ?
C39 C40 C41 C42 0.0(4) . . . . ?
O5 C51 C46 C47 -176.7(2) . . . . ?
C50 C51 C46 C47 2.2(3) . . . . ?
O5 C51 C46 C45 2.0(3) . . . . ?
C50 C51 C46 C45 -179.1(2) . . . . ?
C39 N3 C45 O6 -0.4(3) . . . . ?
Al3 N3 C45 O6 174.28(14) . . . . ?
C39 N3 C45 C46 179.2(2) . . . . ?
Al3 N3 C45 C46 -6.1(3) . . . . ?
C44 O6 C45 N3 0.5(3) . . . . ?
C44 O6 C45 C46 -179.1(2) . . . . ?
C47 C46 C45 N3 -177.3(2) . . . . ?
C51 C46 C45 N3 4.0(4) . . . . ?
C47 C46 C45 O6 2.3(3) . . . . ?
C51 C46 C45 O6 -176.4(2) . . . . ?
C40 C39 C44 C43 -0.5(4) . . . . ?
N3 C39 C44 C43 -179.9(2) . . . . ?
C40 C39 C44 O6 179.5(2) . . . . ?
N3 C39 C44 O6 0.2(3) . . . . ?
C45 O6 C44 C43 179.6(2) . . . . ?
C45 O6 C44 C39 -0.4(2) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C39 C44 C43 C42 0.6(4) . . . . ?
O6 C44 C43 C42 -179.4(2) . . . . ?
C41 C42 C43 C44 -0.4(4) . . . . ?
C49 C48 C47 C46 -0.1(4) . . . . ?
C51 C46 C47 C48 -1.7(4) . . . . ?
C45 C46 C47 C48 179.6(2) . . . . ?
C51 C50 C49 C48 -0.9(4) . . . . ?
C52 C50 C49 C48 177.8(2) . . . . ?
C47 C48 C49 C50 1.4(4) . . . . ?
C61 C60 C59 C58 0.7(4) . . . . ?
C60 C59 C58 C63 -0.2(4) . . . . ?
C60 C59 C58 N4 179.2(2) . . . . ?
C63 C58 N4 C64 0.2(3) . . . . ?
C59 C58 N4 C64 -179.3(3) . . . . ?
C63 C58 N4 Al4 -169.38(17) . . . . ?
C59 C58 N4 Al4 11.1(4) . . . . ?
C58 N4 C64 O8 -0.8(3) . . . . ?
Al4 N4 C64 O8 169.93(14) . . . . ?
C58 N4 C64 C65 178.9(2) . . . . ?
Al4 N4 C64 C65 -10.4(3) . . . . ?
C63 O8 C64 N4 1.1(3) . . . . ?
C63 O8 C64 C65 -178.6(2) . . . . ?
N4 C64 C65 C66 -173.9(2) . . . . ?
O8 C64 C65 C66 5.7(3) . . . . ?
N4 C64 C65 C70 6.6(4) . . . . ?
O8 C64 C65 C70 -173.7(2) . . . . ?
C66 C65 C70 O7 -178.0(2) . . . . ?
C64 C65 C70 O7 1.5(3) . . . . ?
C66 C65 C70 C69 0.4(4) . . . . ?
C64 C65 C70 C69 179.9(2) . . . . ?
O7 C70 C69 C68 179.3(2) . . . . ?
C65 C70 C69 C68 0.9(3) . . . . ?
O7 C70 C69 C71 1.3(3) . . . . ?
C65 C70 C69 C71 -177.1(2) . . . . ?
C68 C69 C71 C73 2.5(3) . . . . ?
C70 C69 C71 C73 -179.6(2) . . . . ?
C68 C69 C71 C74 -115.9(2) . . . . ?
C70 C69 C71 C74 62.0(3) . . . . ?
C68 C69 C71 C72 121.7(2) . . . . ?
C70 C69 C71 C72 -60.3(3) . . . . ?
C59 C60 C61 C62 -0.7(4) . . . . ?
C59 C58 C63 C62 -0.3(4) . . . . ?
N4 C58 C63 C62 -179.8(2) . . . . ?
C59 C58 C63 O8 -179.9(2) . . . . ?
N4 C58 C63 O8 0.5(3) . . . . ?
C64 O8 C63 C62 179.4(2) . . . . ?
C64 O8 C63 C58 -1.0(2) . . . . ?
C69 C70 O7 Al4 176.83(17) . . . . ?
C65 C70 O7 Al4 -4.7(4) . . . . ?
C76 Al4 O7 C70 110.0(2) . . . . ?
C75 Al4 O7 C70 -112.5(2) . . . . ?
N4 Al4 O7 C70 1.3(2) . . . . ?
C70 C69 C68 C67 -1.5(4) . . . . ?
C71 C69 C68 C67 176.5(2) . . . . ?
C69 C68 C67 C66 0.7(4) . . . . ?
C68 C67 C66 C65 0.7(4) . . . . ?
C70 C65 C66 C67 -1.2(4) . . . . ?
C64 C65 C66 C67 179.3(2) . . . . ?
C58 C63 C62 C61 0.3(4) . . . . ?
O8 C63 C62 C61 179.9(2) . . . . ?
C60 C61 C62 C63 0.2(4) . . . . ?

_refine_diff_density_max         0.282
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-3

