# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1836017'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H90 Al2 N4 O4'
_chemical_formula_sum            'C60 H90 Al2 N4 O4'
_chemical_formula_weight         985.31

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'
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'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.3044(5)
_cell_length_b                   10.5110(4)
_cell_length_c                   14.5467(9)
_cell_angle_alpha                80.997(4)
_cell_angle_beta                 72.376(5)
_cell_angle_gamma                83.181(4)
_cell_volume                     1478.84(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3694
_cell_measurement_theta_min      4.2570
_cell_measurement_theta_max      73.8280

_exptl_crystal_description       tablets
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.798
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            8323
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.271
_diffrn_reflns_theta_max         73.806
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5645
_reflns_number_gt                4579
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0529P)²+0.3047P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5645
_refine_ls_number_parameters     332
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1142
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.57621(4) 0.38573(4) 0.51754(3) 0.02392(12) Uani 1 1 d . . . . .
O1 O 0.64075(11) 0.24588(11) 0.57972(9) 0.0319(3) Uani 1 1 d . . . . .
C1 C 0.55346(16) 0.15456(15) 0.62725(12) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.58553(16) 0.04768(15) 0.68960(12) 0.0274(3) Uani 1 1 d . . . . .
C3 C 0.48117(16) -0.03386(15) 0.73856(12) 0.0291(3) Uani 1 1 d . . . . .
H3A H 0.5010 -0.1060 0.7817 0.035 Uiso 1 1 calc R U . . .
C4 C 0.34967(17) -0.01559(15) 0.72793(13) 0.0307(3) Uani 1 1 d . . . . .
C5 C 0.32299(16) 0.08750(16) 0.66191(12) 0.0294(3) Uani 1 1 d . . . . .
H5A H 0.2360 0.1014 0.6506 0.035 Uiso 1 1 calc R U . . .
C6 C 0.42430(16) 0.16960(15) 0.61296(12) 0.0263(3) Uani 1 1 d . . . . .
N7 N 0.40455(12) 0.28381(12) 0.54666(9) 0.0250(3) Uani 1 1 d D . . . .
H7 H 0.3263(4) 0.3286(6) 0.5748(7) 0.033(5) Uiso 1 1 d D . . . .
C8 C 0.40321(18) 0.26088(17) 0.44862(12) 0.0315(4) Uani 1 1 d . . . . .
H8A H 0.3207 0.2177 0.4533 0.038 Uiso 1 1 calc R U . . .
H8B H 0.4849 0.2054 0.4186 0.038 Uiso 1 1 calc R U . . .
C9 C 0.40311(16) 0.39377(16) 0.38794(12) 0.0286(3) Uani 1 1 d . . . . .
H9A H 0.4295 0.3839 0.3179 0.034 Uiso 1 1 calc R U . . .
H9B H 0.3106 0.4385 0.4057 0.034 Uiso 1 1 calc R U . . .
N10 N 0.50246(13) 0.47076(13) 0.40733(9) 0.0245(3) Uani 1 1 d . . . . .
C11 C 0.61878(15) 0.50583(15) 0.32587(11) 0.0246(3) Uani 1 1 d . . . . .
C12 C 0.61208(16) 0.55932(16) 0.23428(11) 0.0275(3) Uani 1 1 d . . . . .
H12A H 0.5268 0.5706 0.2203 0.033 Uiso 1 1 calc R U . . .
C13 C 0.73014(17) 0.59687(16) 0.16216(11) 0.0286(3) Uani 1 1 d . . . . .
C14 C 0.85221(17) 0.58120(16) 0.18695(12) 0.0298(3) Uani 1 1 d . . . . .
H14A H 0.9328 0.6069 0.1382 0.036 Uiso 1 1 calc R U . . .
C15 C 0.86294(16) 0.52973(15) 0.27963(12) 0.0267(3) Uani 1 1 d . . . . .
C16 C 0.74318(16) 0.48913(15) 0.34921(11) 0.0252(3) Uani 1 1 d . . . . .
O16 O 0.73722(11) 0.43885(11) 0.44208(8) 0.0269(2) Uani 1 1 d . . . . .
C17 C 0.72841(17) 0.02418(16) 0.70408(13) 0.0322(4) Uani 1 1 d . . . . .
C18 C 0.7566(2) 0.13715(19) 0.74871(16) 0.0441(5) Uani 1 1 d . . . . .
H18A H 0.7461 0.2182 0.7071 0.066 Uiso 1 1 calc R U . . .
H18B H 0.8499 0.1246 0.7541 0.066 Uiso 1 1 calc R U . . .
H18C H 0.6916 0.1408 0.8135 0.066 Uiso 1 1 calc R U . . .
C19 C 0.83669(19) 0.0121(2) 0.60587(15) 0.0447(5) Uani 1 1 d . . . . .
H19A H 0.8200 -0.0614 0.5781 0.067 Uiso 1 1 calc R U . . .
H19B H 0.9277 -0.0014 0.6155 0.067 Uiso 1 1 calc R U . . .
H19C H 0.8314 0.0915 0.5613 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7423(2) -0.1000(2) 0.77230(16) 0.0455(5) Uani 1 1 d . . . . .
H20A H 0.6780 -0.0925 0.8368 0.068 Uiso 1 1 calc R U . . .
H20B H 0.8357 -0.1135 0.7774 0.068 Uiso 1 1 calc R U . . .
H20C H 0.7219 -0.1734 0.7463 0.068 Uiso 1 1 calc R U . . .
C21 C 0.23473(19) -0.10239(18) 0.78698(16) 0.0416(4) Uani 1 1 d . . . . .
C22 C 0.2811(3) -0.2103(3) 0.8553(3) 0.0854(11) Uani 1 1 d . . . . .
H22A H 0.3601 -0.2610 0.8181 0.128 Uiso 1 1 calc R U . . .
H22B H 0.2065 -0.2664 0.8873 0.128 Uiso 1 1 calc R U . . .
H22C H 0.3065 -0.1730 0.9045 0.128 Uiso 1 1 calc R U . . .
C23 C 0.1845(3) -0.1652(3) 0.7167(2) 0.0706(8) Uani 1 1 d . . . . .
H23A H 0.1494 -0.0978 0.6738 0.106 Uiso 1 1 calc R U . . .
H23B H 0.1116 -0.2210 0.7540 0.106 Uiso 1 1 calc R U . . .
H23C H 0.2606 -0.2170 0.6775 0.106 Uiso 1 1 calc R U . . .
C24 C 0.1144(2) -0.0203(2) 0.8445(2) 0.0652(7) Uani 1 1 d . . . . .
H24A H 0.1419 0.0166 0.8930 0.098 Uiso 1 1 calc R U . . .
H24B H 0.0383 -0.0743 0.8775 0.098 Uiso 1 1 calc R U . . .
H24C H 0.0857 0.0496 0.8001 0.098 Uiso 1 1 calc R U . . .
C25 C 0.71942(19) 0.65988(18) 0.06211(12) 0.0347(4) Uani 1 1 d . . . . .
C26 C 0.6501(3) 0.5718(3) 0.01987(15) 0.0568(6) Uani 1 1 d . . . . .
H26A H 0.6432 0.6128 -0.0439 0.085 Uiso 1 1 calc R U . . .
H26B H 0.5585 0.5573 0.0637 0.085 Uiso 1 1 calc R U . . .
H26C H 0.7044 0.4888 0.0128 0.085 Uiso 1 1 calc R U . . .
C27 C 0.6332(3) 0.7881(2) 0.07431(16) 0.0621(7) Uani 1 1 d . . . . .
H27A H 0.6768 0.8446 0.1019 0.093 Uiso 1 1 calc R U . . .
H27B H 0.5419 0.7723 0.1181 0.093 Uiso 1 1 calc R U . . .
H27C H 0.6257 0.8299 0.0108 0.093 Uiso 1 1 calc R U . . .
C28 C 0.8590(2) 0.6850(2) -0.01042(14) 0.0493(5) Uani 1 1 d . . . . .
H28A H 0.9034 0.7453 0.0131 0.074 Uiso 1 1 calc R U . . .
H28B H 0.8472 0.7224 -0.0737 0.074 Uiso 1 1 calc R U . . .
H28C H 0.9158 0.6034 -0.0172 0.074 Uiso 1 1 calc R U . . .
C29 C 0.99772(16) 0.52069(17) 0.30588(12) 0.0307(4) Uani 1 1 d . . . . .
C30 C 0.98140(18) 0.60828(18) 0.38444(13) 0.0352(4) Uani 1 1 d . . . . .
H30A H 0.9581 0.6976 0.3598 0.053 Uiso 1 1 calc R U . . .
H30B H 1.0673 0.6037 0.4011 0.053 Uiso 1 1 calc R U . . .
H30C H 0.9084 0.5795 0.4425 0.053 Uiso 1 1 calc R U . . .
C31 C 1.11603(18) 0.5658(2) 0.21800(14) 0.0458(5) Uani 1 1 d . . . . .
H31A H 1.0937 0.6549 0.1923 0.069 Uiso 1 1 calc R U . . .
H31B H 1.1308 0.5095 0.1675 0.069 Uiso 1 1 calc R U . . .
H31C H 1.1992 0.5619 0.2381 0.069 Uiso 1 1 calc R U . . .
C32 C 1.03538(18) 0.38081(18) 0.34334(15) 0.0398(4) Uani 1 1 d . . . . .
H32A H 1.1204 0.3767 0.3611 0.060 Uiso 1 1 calc R U . . .
H32B H 1.0479 0.3259 0.2923 0.060 Uiso 1 1 calc R U . . .
H32C H 0.9619 0.3504 0.4006 0.060 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 1.7713(12) . ?
Al1 O16 1.7873(11) . ?
Al1 N10 1.9535(15) 2_666 ?
Al1 N10 2.0185(13) . ?
Al1 N7 2.0762(13) . ?
Al1 Al1 2.7754(9) 2_666 ?
O1 C1 1.3525(19) . ?
C1 C6 1.395(2) . ?
C1 C2 1.403(2) . ?
C2 C3 1.401(2) . ?
C2 C17 1.536(2) . ?
C3 C4 1.397(2) . ?
C4 C5 1.391(2) . ?
C4 C21 1.539(2) . ?
C5 C6 1.383(2) . ?
C6 N7 1.4530(19) . ?
N7 C8 1.487(2) . ?
C8 C9 1.531(2) . ?
C9 N10 1.4919(19) . ?
N10 C11 1.4439(19) . ?
N10 Al1 1.9534(15) 2_666 ?
C11 C12 1.381(2) . ?
C11 C16 1.407(2) . ?
C12 C13 1.396(2) . ?
C13 C14 1.395(2) . ?
C13 C25 1.532(2) . ?
C14 C15 1.404(2) . ?
C15 C16 1.401(2) . ?
C15 C29 1.537(2) . ?
C16 O16 1.3572(18) . ?
C17 C20 1.531(2) . ?
C17 C18 1.534(3) . ?
C17 C19 1.536(3) . ?
C21 C22 1.519(3) . ?
C21 C24 1.525(3) . ?
C21 C23 1.536(3) . ?
C25 C27 1.527(3) . ?
C25 C28 1.528(3) . ?
C25 C26 1.532(3) . ?
C29 C31 1.533(2) . ?
C29 C32 1.533(3) . ?
C29 C30 1.536(2) . ?

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 O16 97.09(5) . . ?
O1 Al1 N10 116.56(6) . 2_666 ?
O16 Al1 N10 103.32(6) . 2_666 ?
O1 Al1 N10 150.17(6) . . ?
O16 Al1 N10 85.59(5) . . ?
N10 Al1 N10 91.36(6) 2_666 . ?
O1 Al1 N7 84.42(5) . . ?
O16 Al1 N7 152.94(6) . . ?
N10 Al1 N7 100.01(6) 2_666 . ?
N10 Al1 N7 80.30(5) . . ?
O1 Al1 Al1 161.02(5) . 2_666 ?
O16 Al1 Al1 96.10(4) . 2_666 ?
N10 Al1 Al1 46.64(4) 2_666 2_666 ?
N10 Al1 Al1 44.72(4) . 2_666 ?
N7 Al1 Al1 89.99(4) . 2_666 ?
C1 O1 Al1 117.80(10) . . ?
O1 C1 C6 117.21(14) . . ?
O1 C1 C2 123.77(14) . . ?
C6 C1 C2 119.02(14) . . ?
C3 C2 C1 117.00(14) . . ?
C3 C2 C17 122.21(14) . . ?
C1 C2 C17 120.77(14) . . ?
C4 C3 C2 124.05(15) . . ?
C5 C4 C3 117.59(15) . . ?
C5 C4 C21 119.52(15) . . ?
C3 C4 C21 122.89(15) . . ?
C6 C5 C4 119.36(15) . . ?
C5 C6 C1 122.83(14) . . ?
C5 C6 N7 123.64(14) . . ?
C1 C6 N7 113.43(13) . . ?
C6 N7 C8 116.17(13) . . ?
C6 N7 Al1 105.95(9) . . ?
C8 N7 Al1 103.41(9) . . ?
N7 C8 C9 106.47(13) . . ?
N10 C9 C8 108.53(12) . . ?
C11 N10 C9 116.24(12) . . ?
C11 N10 Al1 112.09(10) . 2_666 ?
C9 N10 Al1 116.03(10) . 2_666 ?
C11 N10 Al1 106.85(9) . . ?
C9 N10 Al1 113.42(9) . . ?
Al1 N10 Al1 88.64(6) 2_666 . ?
C12 C11 C16 121.31(14) . . ?
C12 C11 N10 124.87(14) . . ?
C16 C11 N10 113.67(13) . . ?
C11 C12 C13 120.21(15) . . ?
C14 C13 C12 117.69(14) . . ?
C14 C13 C25 122.97(15) . . ?
C12 C13 C25 119.25(15) . . ?
C13 C14 C15 123.88(15) . . ?
C16 C15 C14 116.81(14) . . ?
C16 C15 C29 120.75(14) . . ?
C14 C15 C29 122.42(14) . . ?
O16 C16 C15 123.58(14) . . ?
O16 C16 C11 116.30(13) . . ?
C15 C16 C11 120.04(14) . . ?
C16 O16 Al1 116.44(9) . . ?
C20 C17 C18 107.91(15) . . ?
C20 C17 C2 111.96(14) . . ?
C18 C17 C2 109.64(14) . . ?
C20 C17 C19 107.89(16) . . ?
C18 C17 C19 109.48(16) . . ?
C2 C17 C19 109.92(14) . . ?
C22 C21 C24 109.9(2) . . ?
C22 C21 C23 107.6(2) . . ?
C24 C21 C23 107.7(2) . . ?
C22 C21 C4 112.74(16) . . ?
C24 C21 C4 109.60(16) . . ?
C23 C21 C4 109.13(18) . . ?
C27 C25 C28 109.01(17) . . ?
C27 C25 C26 109.17(19) . . ?
C28 C25 C26 107.81(17) . . ?
C27 C25 C13 108.49(15) . . ?
C28 C25 C13 112.43(15) . . ?
C26 C25 C13 109.88(15) . . ?
C31 C29 C32 108.01(15) . . ?
C31 C29 C30 107.75(14) . . ?
C32 C29 C30 109.92(15) . . ?
C31 C29 C15 111.81(14) . . ?
C32 C29 C15 110.31(13) . . ?
C30 C29 C15 108.99(14) . . ?

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
N7 H7 O16 0.9000(1) 2.448(6) 3.1068(17) 130.3(6) 2_666

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.041

####################################################################### 
# 
# 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_2-benzene
_database_code_depnum_ccdc_archive 'CCDC 1836018'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H90 Al2 N4 O4, C6 H6'
_chemical_formula_sum            'C66 H96 Al2 N4 O4'
_chemical_formula_weight         1063.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.7297(4)
_cell_length_b                   11.1101(4)
_cell_length_c                   30.5073(14)
_cell_angle_alpha                90.706(3)
_cell_angle_beta                 90.073(4)
_cell_angle_gamma                95.931(3)
_cell_volume                     3279.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3327
_cell_measurement_theta_min      2.4660
_cell_measurement_theta_max      27.9060

_exptl_crystal_description       plates
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_F_000             1156
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            18903
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.792
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.792
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             12959
_reflns_number_gt                8943
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0684P)²+0.3661P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12959
_refine_ls_number_parameters     717
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1847
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.34622(7) 0.61260(6) 0.23364(2) 0.02105(18) Uani 1 1 d . . . . .
Al2 Al 0.17648(7) 0.41799(6) 0.26912(2) 0.02156(18) Uani 1 1 d . . . . .
O1 O 0.45499(17) 0.68787(15) 0.19372(5) 0.0257(4) Uani 1 1 d . . . . .
C1 C 0.3939(3) 0.7351(2) 0.15889(7) 0.0228(5) Uani 1 1 d . . . . .
C2 C 0.4672(3) 0.8010(2) 0.12598(7) 0.0244(5) Uani 1 1 d . . . . .
C3 C 0.3887(3) 0.8417(2) 0.09174(8) 0.0270(6) Uani 1 1 d . . . . .
H3A H 0.4367 0.8852 0.0688 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2454(3) 0.8230(2) 0.08889(8) 0.0282(6) Uani 1 1 d . . . . .
C5 C 0.1756(3) 0.7613(2) 0.12291(7) 0.0257(5) Uani 1 1 d . . . . .
H5A H 0.0776 0.7485 0.1228 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2502(2) 0.7188(2) 0.15683(7) 0.0213(5) Uani 1 1 d . . . . .
N7 N 0.18609(19) 0.65208(16) 0.19399(6) 0.0217(4) Uani 1 1 d D . . . .
H7 H 0.1340(7) 0.5864(4) 0.1835(3) 0.039(8) Uiso 1 1 d D . . . .
C8 C 0.0945(3) 0.7204(2) 0.22214(7) 0.0263(5) Uani 1 1 d . . . . .
H8A H 0.0077 0.7310 0.2063 0.032 Uiso 1 1 calc R U . . .
H8B H 0.1413 0.8015 0.2296 0.032 Uiso 1 1 calc R U . . .
C9 C 0.0628(2) 0.6479(2) 0.26393(7) 0.0242(5) Uani 1 1 d . . . . .
H9A H 0.0352 0.7019 0.2877 0.029 Uiso 1 1 calc R U . . .
H9B H -0.0142 0.5840 0.2585 0.029 Uiso 1 1 calc R U . . .
N10 N 0.18996(19) 0.59198(17) 0.27711(6) 0.0199(4) Uani 1 1 d . . . . .
C11 C 0.2472(2) 0.6272(2) 0.31983(7) 0.0223(5) Uani 1 1 d . . . . .
C12 C 0.1747(3) 0.6204(2) 0.35880(7) 0.0267(6) Uani 1 1 d . . . . .
H12A H 0.0777 0.5985 0.3585 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2434(3) 0.6458(2) 0.39870(8) 0.0278(6) Uani 1 1 d . . . . .
C14 C 0.3848(3) 0.6800(2) 0.39721(8) 0.0272(6) Uani 1 1 d . . . . .
H14A H 0.4314 0.6994 0.4242 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4634(3) 0.6877(2) 0.35868(8) 0.0244(5) Uani 1 1 d . . . . .
C16 C 0.3916(2) 0.6583(2) 0.31934(7) 0.0220(5) Uani 1 1 d . . . . .
O16 O 0.45422(17) 0.65531(15) 0.27964(5) 0.0262(4) Uani 1 1 d . . . . .
C17 C 0.6255(3) 0.8272(2) 0.12787(8) 0.0276(6) Uani 1 1 d . . . . .
C18 C 0.6923(3) 0.7079(2) 0.12506(9) 0.0395(7) Uani 1 1 d . . . . .
H18A H 0.6583 0.6553 0.1491 0.059 Uiso 1 1 calc R U . . .
H18B H 0.7929 0.7250 0.1273 0.059 Uiso 1 1 calc R U . . .
H18C H 0.6683 0.6675 0.0969 0.059 Uiso 1 1 calc R U . . .
C19 C 0.6698(3) 0.8924(3) 0.17096(9) 0.0417(7) Uani 1 1 d . . . . .
H19A H 0.6295 0.9695 0.1727 0.063 Uiso 1 1 calc R U . . .
H19B H 0.7708 0.9075 0.1720 0.063 Uiso 1 1 calc R U . . .
H19C H 0.6374 0.8417 0.1957 0.063 Uiso 1 1 calc R U . . .
C20 C 0.6818(3) 0.9070(3) 0.09021(9) 0.0434(7) Uani 1 1 d . . . . .
H20A H 0.6585 0.8656 0.0622 0.065 Uiso 1 1 calc R U . . .
H20B H 0.7824 0.9229 0.0930 0.065 Uiso 1 1 calc R U . . .
H20C H 0.6405 0.9838 0.0913 0.065 Uiso 1 1 calc R U . . .
C21 C 0.1621(3) 0.8729(3) 0.05151(8) 0.0363(7) Uani 1 1 d . . . . .
C22 C 0.2541(3) 0.9173(3) 0.01302(8) 0.0462(8) Uani 1 1 d . . . . .
H22A H 0.3197 0.9852 0.0228 0.069 Uiso 1 1 calc R U . . .
H22B H 0.1965 0.9438 -0.0106 0.069 Uiso 1 1 calc R U . . .
H22C H 0.3050 0.8512 0.0023 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0532(3) 0.7750(3) 0.03428(10) 0.0588(10) Uani 1 1 d . . . . .
H23A H 0.0983 0.7048 0.0242 0.088 Uiso 1 1 calc R U . . .
H23B H 0.0033 0.8068 0.0098 0.088 Uiso 1 1 calc R U . . .
H23C H -0.0121 0.7506 0.0578 0.088 Uiso 1 1 calc R U . . .
C24 C 0.0920(3) 0.9805(3) 0.06960(10) 0.0517(8) Uani 1 1 d . . . . .
H24A H 0.0304 0.9534 0.0937 0.078 Uiso 1 1 calc R U . . .
H24B H 0.0383 1.0136 0.0463 0.078 Uiso 1 1 calc R U . . .
H24C H 0.1626 1.0432 0.0804 0.078 Uiso 1 1 calc R U . . .
C25 C 0.1649(3) 0.6247(2) 0.44185(8) 0.0321(6) Uani 1 1 d . . . . .
C26 C 0.0302(4) 0.6859(4) 0.44080(10) 0.0652(10) Uani 1 1 d . . . . .
H26A H 0.0516 0.7725 0.4352 0.098 Uiso 1 1 calc R U . . .
H26B H -0.0169 0.6752 0.4691 0.098 Uiso 1 1 calc R U . . .
H26C H -0.0301 0.6490 0.4175 0.098 Uiso 1 1 calc R U . . .
C27 C 0.1314(4) 0.4883(3) 0.44705(10) 0.0663(11) Uani 1 1 d . . . . .
H27A H 0.0793 0.4548 0.4214 0.099 Uiso 1 1 calc R U . . .
H27B H 0.0759 0.4723 0.4735 0.099 Uiso 1 1 calc R U . . .
H27C H 0.2175 0.4503 0.4495 0.099 Uiso 1 1 calc R U . . .
C28 C 0.2459(4) 0.6751(3) 0.48159(9) 0.0605(10) Uani 1 1 d . . . . .
H28A H 0.3300 0.6343 0.4845 0.091 Uiso 1 1 calc R U . . .
H28B H 0.1892 0.6614 0.5079 0.091 Uiso 1 1 calc R U . . .
H28C H 0.2710 0.7621 0.4780 0.091 Uiso 1 1 calc R U . . .
C29 C 0.6183(3) 0.7238(2) 0.35875(8) 0.0284(6) Uani 1 1 d . . . . .
C30 C 0.6736(3) 0.7610(3) 0.40471(9) 0.0428(7) Uani 1 1 d . . . . .
H30A H 0.6224 0.8256 0.4165 0.064 Uiso 1 1 calc R U . . .
H30B H 0.7719 0.7903 0.4028 0.064 Uiso 1 1 calc R U . . .
H30C H 0.6617 0.6910 0.4241 0.064 Uiso 1 1 calc R U . . .
C31 C 0.6550(3) 0.8320(3) 0.32868(9) 0.0430(7) Uani 1 1 d . . . . .
H31A H 0.6231 0.8109 0.2988 0.064 Uiso 1 1 calc R U . . .
H31B H 0.7553 0.8528 0.3286 0.064 Uiso 1 1 calc R U . . .
H31C H 0.6098 0.9015 0.3394 0.064 Uiso 1 1 calc R U . . .
C32 C 0.6939(3) 0.6167(3) 0.34259(9) 0.0436(7) Uani 1 1 d . . . . .
H32A H 0.6684 0.5463 0.3610 0.065 Uiso 1 1 calc R U . . .
H32B H 0.7940 0.6388 0.3444 0.065 Uiso 1 1 calc R U . . .
H32C H 0.6676 0.5970 0.3121 0.065 Uiso 1 1 calc R U . . .
O41 O 0.05655(17) 0.34537(14) 0.30646(5) 0.0257(4) Uani 1 1 d . . . . .
C41 C 0.1075(3) 0.2877(2) 0.34068(7) 0.0235(5) Uani 1 1 d . . . . .
C42 C 0.0238(3) 0.2198(2) 0.37092(8) 0.0261(5) Uani 1 1 d . . . . .
C43 C 0.0919(3) 0.1658(2) 0.40475(8) 0.0278(6) Uani 1 1 d . . . . .
H43A H 0.0367 0.1199 0.4255 0.033 Uiso 1 1 calc R U . . .
C44 C 0.2357(3) 0.1746(2) 0.41010(8) 0.0275(6) Uani 1 1 d . . . . .
C45 C 0.3154(3) 0.2410(2) 0.37885(7) 0.0261(5) Uani 1 1 d . . . . .
H45A H 0.4133 0.2483 0.3807 0.031 Uiso 1 1 calc R U . . .
C46 C 0.2511(3) 0.2958(2) 0.34528(7) 0.0223(5) Uani 1 1 d . . . . .
N47 N 0.3249(2) 0.36745(16) 0.31109(6) 0.0224(4) Uani 1 1 d D . . . .
H47 H 0.3752(7) 0.4302(4) 0.3243(2) 0.029(7) Uiso 1 1 d D . . . .
C48 C 0.4219(3) 0.3028(2) 0.28344(8) 0.0265(5) Uani 1 1 d . . . . .
H48A H 0.3757 0.2242 0.2729 0.032 Uiso 1 1 calc R U . . .
H48B H 0.5043 0.2874 0.3008 0.032 Uiso 1 1 calc R U . . .
C49 C 0.4642(2) 0.3838(2) 0.24479(7) 0.0230(5) Uani 1 1 d . . . . .
H49A H 0.5351 0.4494 0.2542 0.028 Uiso 1 1 calc R U . . .
H49B H 0.5042 0.3360 0.2213 0.028 Uiso 1 1 calc R U . . .
N50 N 0.3399(2) 0.43654(17) 0.22790(6) 0.0220(4) Uani 1 1 d . . . . .
C51 C 0.2893(3) 0.3938(2) 0.18518(7) 0.0226(5) Uani 1 1 d . . . . .
C52 C 0.3707(3) 0.3814(2) 0.14874(7) 0.0267(6) Uani 1 1 d . . . . .
H52A H 0.4683 0.3969 0.1510 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3091(3) 0.3457(2) 0.10836(8) 0.0305(6) Uani 1 1 d . . . . .
C54 C 0.1660(3) 0.3265(2) 0.10675(8) 0.0295(6) Uani 1 1 d . . . . .
H54A H 0.1236 0.3036 0.0794 0.035 Uiso 1 1 calc R U . . .
C55 C 0.0801(3) 0.3389(2) 0.14305(8) 0.0244(5) Uani 1 1 d . . . . .
C56 C 0.1447(2) 0.3714(2) 0.18300(7) 0.0216(5) Uani 1 1 d . . . . .
O56 O 0.07511(17) 0.38589(15) 0.22090(5) 0.0258(4) Uani 1 1 d . . . . .
C57 C -0.1342(3) 0.2055(2) 0.36682(8) 0.0300(6) Uani 1 1 d . . . . .
C58 C -0.1894(3) 0.3298(2) 0.37144(10) 0.0409(7) Uani 1 1 d . . . . .
H58A H -0.1630 0.3654 0.4002 0.061 Uiso 1 1 calc R U . . .
H58B H -0.2904 0.3200 0.3688 0.061 Uiso 1 1 calc R U . . .
H58C H -0.1501 0.3831 0.3483 0.061 Uiso 1 1 calc R U . . .
C59 C -0.1763(3) 0.1508(3) 0.32168(9) 0.0421(7) Uani 1 1 d . . . . .
H59A H -0.1381 0.2050 0.2987 0.063 Uiso 1 1 calc R U . . .
H59B H -0.2773 0.1404 0.3193 0.063 Uiso 1 1 calc R U . . .
H59C H -0.1404 0.0719 0.3183 0.063 Uiso 1 1 calc R U . . .
C60 C -0.2035(3) 0.1233(3) 0.40193(9) 0.0445(7) Uani 1 1 d . . . . .
H60A H -0.1699 0.0433 0.3997 0.067 Uiso 1 1 calc R U . . .
H60B H -0.3038 0.1154 0.3976 0.067 Uiso 1 1 calc R U . . .
H60C H -0.1811 0.1585 0.4310 0.067 Uiso 1 1 calc R U . . .
C61 C 0.3062(3) 0.1115(2) 0.44707(8) 0.0348(6) Uani 1 1 d . . . . .
C62 C 0.2048(3) 0.0614(3) 0.48241(9) 0.0520(9) Uani 1 1 d . . . . .
H62A H 0.1591 0.1278 0.4954 0.078 Uiso 1 1 calc R U . . .
H62B H 0.2552 0.0227 0.5052 0.078 Uiso 1 1 calc R U . . .
H62C H 0.1352 0.0018 0.4692 0.078 Uiso 1 1 calc R U . . .
C63 C 0.4158(4) 0.2016(3) 0.46953(10) 0.0578(10) Uani 1 1 d . . . . .
H63A H 0.4879 0.2283 0.4483 0.087 Uiso 1 1 calc R U . . .
H63B H 0.4571 0.1620 0.4941 0.087 Uiso 1 1 calc R U . . .
H63C H 0.3722 0.2717 0.4804 0.087 Uiso 1 1 calc R U . . .
C64 C 0.3772(3) 0.0070(3) 0.42715(10) 0.0511(8) Uani 1 1 d . . . . .
H64A H 0.3076 -0.0517 0.4134 0.077 Uiso 1 1 calc R U . . .
H64B H 0.4253 -0.0326 0.4503 0.077 Uiso 1 1 calc R U . . .
H64C H 0.4439 0.0385 0.4050 0.077 Uiso 1 1 calc R U . . .
C65 C 0.4011(3) 0.3249(3) 0.06868(9) 0.0453(8) Uani 1 1 d . . . . .
C66 C 0.4748(3) 0.2114(3) 0.07788(11) 0.0647(10) Uani 1 1 d . . . . .
H66A H 0.5319 0.2252 0.1043 0.097 Uiso 1 1 calc R U . . .
H66B H 0.5336 0.1950 0.0529 0.097 Uiso 1 1 calc R U . . .
H66C H 0.4058 0.1419 0.0823 0.097 Uiso 1 1 calc R U . . .
C67 C 0.5076(4) 0.4329(3) 0.06233(10) 0.0649(11) Uani 1 1 d . . . . .
H67A H 0.4605 0.5055 0.0577 0.097 Uiso 1 1 calc R U . . .
H67B H 0.5647 0.4184 0.0367 0.097 Uiso 1 1 calc R U . . .
H67C H 0.5664 0.4445 0.0885 0.097 Uiso 1 1 calc R U . . .
C68 C 0.3174(3) 0.3048(4) 0.02602(9) 0.0648(11) Uani 1 1 d . . . . .
H68A H 0.2504 0.2332 0.0288 0.097 Uiso 1 1 calc R U . . .
H68B H 0.3801 0.2926 0.0016 0.097 Uiso 1 1 calc R U . . .
H68C H 0.2684 0.3759 0.0204 0.097 Uiso 1 1 calc R U . . .
C69 C -0.0785(3) 0.3175(2) 0.13942(8) 0.0331(6) Uani 1 1 d . . . . .
C70 C -0.1253(3) 0.2828(3) 0.09257(10) 0.0562(9) Uani 1 1 d . . . . .
H70A H -0.0914 0.3475 0.0726 0.084 Uiso 1 1 calc R U . . .
H70B H -0.2265 0.2711 0.0914 0.084 Uiso 1 1 calc R U . . .
H70C H -0.0880 0.2075 0.0838 0.084 Uiso 1 1 calc R U . . .
C71 C -0.1345(3) 0.2164(3) 0.16993(11) 0.0513(8) Uani 1 1 d . . . . .
H71A H -0.0952 0.1416 0.1618 0.077 Uiso 1 1 calc R U . . .
H71B H -0.2354 0.2039 0.1673 0.077 Uiso 1 1 calc R U . . .
H71C H -0.1090 0.2389 0.2002 0.077 Uiso 1 1 calc R U . . .
C72 C -0.1407(3) 0.4352(3) 0.15233(10) 0.0461(8) Uani 1 1 d . . . . .
H72A H -0.1153 0.4573 0.1827 0.069 Uiso 1 1 calc R U . . .
H72B H -0.2415 0.4225 0.1497 0.069 Uiso 1 1 calc R U . . .
H72C H -0.1046 0.5004 0.1328 0.069 Uiso 1 1 calc R U . . .
C81 C 0.1302(3) 0.0644(3) 0.25094(10) 0.0468(8) Uani 1 1 d . . . . .
H81A H 0.0445 0.0983 0.2516 0.056 Uiso 1 1 calc R U . . .
C82 C 0.1777(3) 0.0123(3) 0.28833(10) 0.0486(8) Uani 1 1 d . . . . .
H82A H 0.1253 0.0109 0.3146 0.058 Uiso 1 1 calc R U . . .
C83 C 0.3026(3) -0.0378(3) 0.28712(10) 0.0473(8) Uani 1 1 d . . . . .
H83A H 0.3360 -0.0738 0.3126 0.057 Uiso 1 1 calc R U . . .
C84 C 0.3777(3) -0.0352(3) 0.24898(10) 0.0477(8) Uani 1 1 d . . . . .
H84A H 0.4632 -0.0694 0.2482 0.057 Uiso 1 1 calc R U . . .
C85 C 0.3300(3) 0.0166(3) 0.21189(10) 0.0463(8) Uani 1 1 d . . . . .
H85A H 0.3822 0.0174 0.1856 0.056 Uiso 1 1 calc R U . . .
C86 C 0.2062(3) 0.0675(3) 0.21291(10) 0.0472(8) Uani 1 1 d . . . . .
H86A H 0.1738 0.1043 0.1875 0.057 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 1.7742(17) . ?
Al1 O16 1.7819(16) . ?
Al1 N50 1.956(2) . ?
Al1 N10 2.016(2) . ?
Al1 N7 2.0573(19) . ?
Al1 Al2 2.8104(10) . ?
Al2 O41 1.7726(17) . ?
Al2 O56 1.7818(16) . ?
Al2 N10 1.936(2) . ?
Al2 N50 2.024(2) . ?
Al2 N47 2.0545(19) . ?
O1 C1 1.354(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.400(3) . ?
C2 C17 1.539(3) . ?
C3 C4 1.391(3) . ?
C4 C5 1.389(3) . ?
C4 C21 1.540(3) . ?
C5 C6 1.379(3) . ?
C6 N7 1.466(3) . ?
N7 C8 1.495(3) . ?
C8 C9 1.531(3) . ?
C9 N10 1.497(3) . ?
N10 C11 1.450(3) . ?
C11 C12 1.382(3) . ?
C11 C16 1.412(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.390(3) . ?
C13 C25 1.531(3) . ?
C14 C15 1.402(3) . ?
C15 C16 1.406(3) . ?
C15 C29 1.519(3) . ?
C16 O16 1.358(3) . ?
C17 C20 1.528(3) . ?
C17 C19 1.532(3) . ?
C17 C18 1.536(3) . ?
C21 C23 1.526(4) . ?
C21 C22 1.533(3) . ?
C21 C24 1.533(4) . ?
C25 C28 1.515(3) . ?
C25 C27 1.527(4) . ?
C25 C26 1.538(4) . ?
C29 C31 1.535(4) . ?
C29 C30 1.538(3) . ?
C29 C32 1.538(4) . ?
O41 C41 1.351(3) . ?
C41 C46 1.397(3) . ?
C41 C42 1.406(3) . ?
C42 C43 1.400(3) . ?
C42 C57 1.534(3) . ?
C43 C44 1.402(3) . ?
C44 C45 1.398(3) . ?
C44 C61 1.533(3) . ?
C45 C46 1.380(3) . ?
C46 N47 1.463(3) . ?
N47 C48 1.499(3) . ?
C48 C49 1.523(3) . ?
C49 N50 1.492(3) . ?
N50 C51 1.450(3) . ?
C51 C52 1.379(3) . ?
C51 C56 1.405(3) . ?
C52 C53 1.404(3) . ?
C53 C54 1.388(3) . ?
C53 C65 1.536(4) . ?
C54 C55 1.402(3) . ?
C55 C56 1.397(3) . ?
C55 C69 1.541(3) . ?
C56 O56 1.357(3) . ?
C57 C60 1.528(3) . ?
C57 C59 1.536(4) . ?
C57 C58 1.537(4) . ?
C61 C64 1.531(4) . ?
C61 C62 1.533(4) . ?
C61 C63 1.538(4) . ?
C65 C67 1.517(4) . ?
C65 C68 1.536(4) . ?
C65 C66 1.543(5) . ?
C69 C71 1.525(4) . ?
C69 C70 1.532(3) . ?
C69 C72 1.543(4) . ?
C81 C86 1.375(4) . ?
C81 C82 1.386(4) . ?
C82 C83 1.388(4) . ?
C83 C84 1.374(4) . ?
C84 C85 1.378(4) . ?
C85 C86 1.382(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O16 96.36(8) . . ?
O1 Al1 N50 111.93(8) . . ?
O16 Al1 N50 106.47(8) . . ?
O1 Al1 N10 156.52(9) . . ?
O16 Al1 N10 85.99(8) . . ?
N50 Al1 N10 89.53(8) . . ?
O1 Al1 N7 85.35(7) . . ?
O16 Al1 N7 147.56(8) . . ?
N50 Al1 N7 102.79(8) . . ?
N10 Al1 N7 80.48(8) . . ?
O1 Al1 Al2 155.65(6) . . ?
O16 Al1 Al2 100.29(6) . . ?
N50 Al1 Al2 46.06(6) . . ?
N10 Al1 Al2 43.54(6) . . ?
N7 Al1 Al2 89.96(6) . . ?
O41 Al2 O56 96.78(8) . . ?
O41 Al2 N10 110.74(8) . . ?
O56 Al2 N10 105.80(8) . . ?
O41 Al2 N50 157.59(9) . . ?
O56 Al2 N50 85.43(8) . . ?
N10 Al2 N50 89.87(8) . . ?
O41 Al2 N47 85.28(8) . . ?
O56 Al2 N47 148.22(8) . . ?
N10 Al2 N47 102.99(8) . . ?
N50 Al2 N47 81.43(8) . . ?
O41 Al2 Al1 156.02(6) . . ?
O56 Al2 Al1 95.62(6) . . ?
N10 Al2 Al1 45.83(6) . . ?
N50 Al2 Al1 44.12(6) . . ?
N47 Al2 Al1 94.81(6) . . ?
C1 O1 Al1 117.72(15) . . ?
O1 C1 C6 117.3(2) . . ?
O1 C1 C2 123.6(2) . . ?
C6 C1 C2 119.1(2) . . ?
C3 C2 C1 116.5(2) . . ?
C3 C2 C17 122.2(2) . . ?
C1 C2 C17 121.3(2) . . ?
C4 C3 C2 124.6(2) . . ?
C5 C4 C3 117.4(2) . . ?
C5 C4 C21 119.4(2) . . ?
C3 C4 C21 123.2(2) . . ?
C6 C5 C4 119.3(2) . . ?
C5 C6 C1 123.0(2) . . ?
C5 C6 N7 123.4(2) . . ?
C1 C6 N7 113.66(19) . . ?
C6 N7 C8 115.58(18) . . ?
C6 N7 Al1 106.01(13) . . ?
C8 N7 Al1 106.09(13) . . ?
N7 C8 C9 107.98(19) . . ?
N10 C9 C8 108.51(19) . . ?
C11 N10 C9 116.29(19) . . ?
C11 N10 Al2 110.83(13) . . ?
C9 N10 Al2 114.20(14) . . ?
C11 N10 Al1 107.21(14) . . ?
C9 N10 Al1 114.73(13) . . ?
Al2 N10 Al1 90.63(8) . . ?
C12 C11 C16 121.1(2) . . ?
C12 C11 N10 125.2(2) . . ?
C16 C11 N10 113.4(2) . . ?
C11 C12 C13 120.3(2) . . ?
C14 C13 C12 117.5(2) . . ?
C14 C13 C25 122.5(2) . . ?
C12 C13 C25 119.8(2) . . ?
C13 C14 C15 124.5(2) . . ?
C14 C15 C16 116.4(2) . . ?
C14 C15 C29 122.6(2) . . ?
C16 C15 C29 120.9(2) . . ?
O16 C16 C15 123.4(2) . . ?
O16 C16 C11 116.4(2) . . ?
C15 C16 C11 120.1(2) . . ?
C16 O16 Al1 116.86(14) . . ?
C20 C17 C19 107.8(2) . . ?
C20 C17 C18 107.9(2) . . ?
C19 C17 C18 108.9(2) . . ?
C20 C17 C2 112.1(2) . . ?
C19 C17 C2 110.2(2) . . ?
C18 C17 C2 109.9(2) . . ?
C23 C21 C22 108.1(2) . . ?
C23 C21 C24 109.9(3) . . ?
C22 C21 C24 108.2(2) . . ?
C23 C21 C4 110.2(2) . . ?
C22 C21 C4 112.2(2) . . ?
C24 C21 C4 108.2(2) . . ?
C28 C25 C27 108.9(2) . . ?
C28 C25 C13 113.4(2) . . ?
C27 C25 C13 107.7(2) . . ?
C28 C25 C26 107.0(2) . . ?
C27 C25 C26 109.7(3) . . ?
C13 C25 C26 110.2(2) . . ?
C15 C29 C31 110.6(2) . . ?
C15 C29 C30 112.2(2) . . ?
C31 C29 C30 107.1(2) . . ?
C15 C29 C32 109.8(2) . . ?
C31 C29 C32 109.0(2) . . ?
C30 C29 C32 108.0(2) . . ?
C41 O41 Al2 117.63(15) . . ?
O41 C41 C46 117.4(2) . . ?
O41 C41 C42 123.3(2) . . ?
C46 C41 C42 119.3(2) . . ?
C43 C42 C41 116.6(2) . . ?
C43 C42 C57 121.9(2) . . ?
C41 C42 C57 121.5(2) . . ?
C42 C43 C44 124.6(2) . . ?
C45 C44 C43 116.9(2) . . ?
C45 C44 C61 120.1(2) . . ?
C43 C44 C61 122.9(2) . . ?
C46 C45 C44 119.7(2) . . ?
C45 C46 C41 122.7(2) . . ?
C45 C46 N47 124.0(2) . . ?
C41 C46 N47 113.28(19) . . ?
C46 N47 C48 116.04(18) . . ?
C46 N47 Al2 106.25(14) . . ?
C48 N47 Al2 106.10(13) . . ?
N47 C48 C49 107.34(19) . . ?
N50 C49 C48 108.92(19) . . ?
C51 N50 C49 116.46(19) . . ?
C51 N50 Al1 111.76(13) . . ?
C49 N50 Al1 115.00(14) . . ?
C51 N50 Al2 106.75(14) . . ?
C49 N50 Al2 113.76(13) . . ?
Al1 N50 Al2 89.83(9) . . ?
C52 C51 C56 121.4(2) . . ?
C52 C51 N50 125.1(2) . . ?
C56 C51 N50 113.4(2) . . ?
C51 C52 C53 119.9(2) . . ?
C54 C53 C52 117.6(2) . . ?
C54 C53 C65 122.9(2) . . ?
C52 C53 C65 119.5(2) . . ?
C53 C54 C55 123.9(2) . . ?
C56 C55 C54 117.0(2) . . ?
C56 C55 C69 121.1(2) . . ?
C54 C55 C69 121.9(2) . . ?
O56 C56 C55 123.6(2) . . ?
O56 C56 C51 116.4(2) . . ?
C55 C56 C51 120.0(2) . . ?
C56 O56 Al2 116.83(14) . . ?
C60 C57 C42 112.4(2) . . ?
C60 C57 C59 108.2(2) . . ?
C42 C57 C59 109.5(2) . . ?
C60 C57 C58 107.8(2) . . ?
C42 C57 C58 109.9(2) . . ?
C59 C57 C58 108.9(2) . . ?
C64 C61 C62 108.9(2) . . ?
C64 C61 C44 108.5(2) . . ?
C62 C61 C44 112.9(2) . . ?
C64 C61 C63 109.0(3) . . ?
C62 C61 C63 107.7(2) . . ?
C44 C61 C63 109.8(2) . . ?
C67 C65 C53 110.6(3) . . ?
C67 C65 C68 107.9(3) . . ?
C53 C65 C68 112.2(2) . . ?
C67 C65 C66 109.6(3) . . ?
C53 C65 C66 107.4(2) . . ?
C68 C65 C66 109.1(3) . . ?
C71 C69 C70 108.5(2) . . ?
C71 C69 C55 110.3(2) . . ?
C70 C69 C55 111.7(2) . . ?
C71 C69 C72 109.3(3) . . ?
C70 C69 C72 108.0(2) . . ?
C55 C69 C72 109.0(2) . . ?
C86 C81 C82 120.5(3) . . ?
C81 C82 C83 119.5(3) . . ?
C84 C83 C82 119.8(3) . . ?
C83 C84 C85 120.5(3) . . ?
C84 C85 C86 120.1(3) . . ?
C81 C86 C85 119.6(3) . . ?

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
N7 H7 O56 0.9000(1) 2.529(7) 3.160(2) 127.7(7) .
N47 H47 O16 0.9000(1) 2.896(6) 3.461(2) 122.2(6) .

_refine_diff_density_max         0.382
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.058

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1836019'
_audit_update_record             
;
2018-04-10 deposited with the CCDC.
2018-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C74 H106 Al2 N4 O6, 4(C6 H6)'
_chemical_formula_sum            'C98 H130 Al2 N4 O6'
_chemical_formula_weight         1514.01

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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4292(4)
_cell_length_b                   15.4213(4)
_cell_length_c                   22.2668(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.350(2)
_cell_angle_gamma                90
_cell_volume                     4603.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4382
_cell_measurement_theta_min      2.6900
_cell_measurement_theta_max      28.0790

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            16778
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.448
_diffrn_reflns_theta_max         28.238
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.806
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.806
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             9164
_reflns_number_gt                6643
_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       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_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)+(0.0384P)²+1.5019P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9164
_refine_ls_number_parameters     517
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.43633(4) 0.50430(3) 0.55075(2) 0.01796(12) Uani 1 1 d . . . . .
O1 O 0.37979(8) 0.61135(7) 0.53769(4) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.33992(12) 0.64205(11) 0.58768(7) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.26460(13) 0.70570(11) 0.58746(7) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.22582(13) 0.72488(12) 0.64257(8) 0.0327(4) Uani 1 1 d . . . . .
H3A H 0.1736 0.7664 0.6429 0.039 Uiso 1 1 calc R U . . .
C4 C 0.25829(14) 0.68728(13) 0.69750(8) 0.0329(4) Uani 1 1 d . . . . .
C5 C 0.33707(13) 0.62928(12) 0.69696(7) 0.0284(4) Uani 1 1 d . . . . .
H5A H 0.3633 0.6039 0.7334 0.034 Uiso 1 1 calc R U . . .
C6 C 0.37722(12) 0.60872(11) 0.64310(7) 0.0224(4) Uani 1 1 d . . . . .
N7 N 0.46168(9) 0.55033(9) 0.63734(6) 0.0209(3) Uani 1 1 d D . . . .
H7 H 0.5184(2) 0.5816(3) 0.6397(7) 0.024(5) Uiso 1 1 d D . . . .
C8 C 0.47562(13) 0.47664(11) 0.67930(7) 0.0257(4) Uani 1 1 d . . . . .
H8A H 0.4109 0.4483 0.6856 0.031 Uiso 1 1 calc R U . . .
H8B H 0.5050 0.4967 0.7187 0.031 Uiso 1 1 calc R U . . .
C9 C 0.54555(13) 0.41389(11) 0.65050(7) 0.0254(4) Uani 1 1 d . . . . .
H9A H 0.6117 0.4412 0.6469 0.030 Uiso 1 1 calc R U . . .
H9B H 0.5544 0.3611 0.6755 0.030 Uiso 1 1 calc R U . . .
N10 N 0.50077(10) 0.39071(9) 0.58951(6) 0.0224(3) Uani 1 1 d D . . . .
H10 H 0.5484(3) 0.3667(5) 0.5680(2) 0.032(5) Uiso 1 1 d D . . . .
C11 C 0.41874(12) 0.32988(11) 0.59420(7) 0.0219(4) Uani 1 1 d . . . . .
C12 C 0.43090(14) 0.24198(11) 0.60381(7) 0.0268(4) Uani 1 1 d . . . . .
H12A H 0.4959 0.2174 0.6057 0.032 Uiso 1 1 calc R U . . .
C13 C 0.34842(14) 0.18929(12) 0.61068(7) 0.0296(4) Uani 1 1 d . . . . .
C14 C 0.25560(14) 0.23020(12) 0.61011(8) 0.0307(4) Uani 1 1 d . . . . .
H14A H 0.1990 0.1953 0.6167 0.037 Uiso 1 1 calc R U . . .
C15 C 0.24010(13) 0.31892(12) 0.60053(7) 0.0260(4) Uani 1 1 d . . . . .
C16 C 0.32451(12) 0.36927(11) 0.58902(7) 0.0209(4) Uani 1 1 d . . . . .
O16 O 0.32050(8) 0.45271(7) 0.57313(5) 0.0213(3) Uani 1 1 d . . . . .
C17 C 0.22920(13) 0.75169(12) 0.52883(8) 0.0305(4) Uani 1 1 d . . . . .
C18 C 0.18795(16) 0.68613(14) 0.48231(9) 0.0470(6) Uani 1 1 d . . . . .
H18A H 0.2411 0.6462 0.4721 0.070 Uiso 1 1 calc R U . . .
H18B H 0.1627 0.7168 0.4460 0.070 Uiso 1 1 calc R U . . .
H18C H 0.1335 0.6533 0.4990 0.070 Uiso 1 1 calc R U . . .
C19 C 0.31779(16) 0.79940(14) 0.50358(9) 0.0438(5) Uani 1 1 d . . . . .
H19A H 0.3413 0.8447 0.5319 0.066 Uiso 1 1 calc R U . . .
H19B H 0.2968 0.8259 0.4649 0.066 Uiso 1 1 calc R U . . .
H19C H 0.3719 0.7581 0.4979 0.066 Uiso 1 1 calc R U . . .
C20 C 0.14776(18) 0.81883(16) 0.53854(10) 0.0564(6) Uani 1 1 d . . . . .
H20A H 0.0893 0.7898 0.5537 0.085 Uiso 1 1 calc R U . . .
H20B H 0.1289 0.8475 0.5003 0.085 Uiso 1 1 calc R U . . .
H20C H 0.1729 0.8621 0.5679 0.085 Uiso 1 1 calc R U . . .
C21 C 0.20497(16) 0.70847(16) 0.75510(9) 0.0470(6) Uani 1 1 d . . . . .
C22 C 0.1947(2) 0.80711(18) 0.76225(11) 0.0729(8) Uani 1 1 d . . . . .
H22A H 0.2608 0.8340 0.7626 0.109 Uiso 1 1 calc R U . . .
H22B H 0.1641 0.8199 0.8001 0.109 Uiso 1 1 calc R U . . .
H22C H 0.1526 0.8303 0.7286 0.109 Uiso 1 1 calc R U . . .
C23 C 0.10128(18) 0.6669(2) 0.74985(11) 0.0718(8) Uani 1 1 d . . . . .
H23A H 0.0640 0.6894 0.7140 0.108 Uiso 1 1 calc R U . . .
H23B H 0.0654 0.6809 0.7857 0.108 Uiso 1 1 calc R U . . .
H23C H 0.1080 0.6038 0.7464 0.108 Uiso 1 1 calc R U . . .
C24 C 0.2623(2) 0.6735(2) 0.81124(9) 0.0816(10) Uani 1 1 d . . . . .
H24A H 0.2649 0.6101 0.8093 0.122 Uiso 1 1 calc R U . . .
H24B H 0.2284 0.6912 0.8471 0.122 Uiso 1 1 calc R U . . .
H24C H 0.3303 0.6969 0.8134 0.122 Uiso 1 1 calc R U . . .
C25 C 0.36216(16) 0.09063(12) 0.61689(9) 0.0382(5) Uani 1 1 d . . . . .
C26 C 0.4022(2) 0.05528(14) 0.55891(10) 0.0579(7) Uani 1 1 d . . . . .
H26A H 0.3557 0.0698 0.5248 0.087 Uiso 1 1 calc R U . . .
H26B H 0.4091 -0.0079 0.5619 0.087 Uiso 1 1 calc R U . . .
H26C H 0.4674 0.0813 0.5528 0.087 Uiso 1 1 calc R U . . .
C27 C 0.43593(19) 0.07095(14) 0.67019(10) 0.0554(7) Uani 1 1 d . . . . .
H27A H 0.5007 0.0971 0.6631 0.083 Uiso 1 1 calc R U . . .
H27B H 0.4437 0.0080 0.6746 0.083 Uiso 1 1 calc R U . . .
H27C H 0.4106 0.0951 0.7070 0.083 Uiso 1 1 calc R U . . .
C28 C 0.2642(2) 0.04392(14) 0.62802(12) 0.0640(7) Uani 1 1 d . . . . .
H28A H 0.2374 0.0660 0.6651 0.096 Uiso 1 1 calc R U . . .
H28B H 0.2766 -0.0185 0.6320 0.096 Uiso 1 1 calc R U . . .
H28C H 0.2159 0.0544 0.5941 0.096 Uiso 1 1 calc R U . . .
C29 C 0.13666(13) 0.36087(13) 0.60219(8) 0.0323(4) Uani 1 1 d . . . . .
C30 C 0.05751(15) 0.29555(16) 0.62026(11) 0.0548(6) Uani 1 1 d . . . . .
H30A H 0.0513 0.2491 0.5902 0.082 Uiso 1 1 calc R U . . .
H30B H -0.0068 0.3251 0.6225 0.082 Uiso 1 1 calc R U . . .
H30C H 0.0775 0.2707 0.6596 0.082 Uiso 1 1 calc R U . . .
C31 C 0.14051(15) 0.43482(15) 0.64861(9) 0.0472(6) Uani 1 1 d . . . . .
H31A H 0.1583 0.4112 0.6887 0.071 Uiso 1 1 calc R U . . .
H31B H 0.0750 0.4628 0.6487 0.071 Uiso 1 1 calc R U . . .
H31C H 0.1906 0.4775 0.6381 0.071 Uiso 1 1 calc R U . . .
C32 C 0.10386(15) 0.39740(15) 0.54016(9) 0.0435(5) Uani 1 1 d . . . . .
H32A H 0.1514 0.4418 0.5287 0.065 Uiso 1 1 calc R U . . .
H32B H 0.0374 0.4232 0.5416 0.065 Uiso 1 1 calc R U . . .
H32C H 0.1018 0.3505 0.5104 0.065 Uiso 1 1 calc R U . . .
O40 O 0.43573(8) 0.46076(7) 0.47279(4) 0.0198(2) Uani 1 1 d . . . . .
C41 C 0.38285(12) 0.38559(11) 0.45016(7) 0.0225(4) Uani 1 1 d . . . . .
H41A H 0.3511 0.3565 0.4838 0.027 Uiso 1 1 calc R U . . .
H41B H 0.4309 0.3445 0.4338 0.027 Uiso 1 1 calc R U . . .
C42 C 0.30391(12) 0.40745(11) 0.40174(7) 0.0228(4) Uani 1 1 d . . . . .
C43 C 0.29335(14) 0.35910(13) 0.34950(8) 0.0352(5) Uani 1 1 d . . . . .
H43A H 0.3374 0.3121 0.3435 0.042 Uiso 1 1 calc R U . . .
C44 C 0.21866(18) 0.37871(16) 0.30573(9) 0.0536(6) Uani 1 1 d . . . . .
H44A H 0.2122 0.3454 0.2698 0.064 Uiso 1 1 calc R U . . .
C45 C 0.15405(17) 0.44635(17) 0.31441(10) 0.0563(7) Uani 1 1 d . . . . .
H45A H 0.1029 0.4597 0.2846 0.068 Uiso 1 1 calc R U . . .
C46 C 0.16391(15) 0.49443(15) 0.36643(10) 0.0465(5) Uani 1 1 d . . . . .
H46A H 0.1194 0.5411 0.3725 0.056 Uiso 1 1 calc R U . . .
C47 C 0.23820(14) 0.47516(12) 0.40982(8) 0.0331(4) Uani 1 1 d . . . . .
H47A H 0.2444 0.5087 0.4456 0.040 Uiso 1 1 calc R U . . .
C51 C 0.37277(18) 0.32014(15) 0.76226(10) 0.0496(6) Uani 1 1 d . . . . .
H51A H 0.3477 0.3064 0.7226 0.060 Uiso 1 1 calc R U . . .
C52 C 0.31665(17) 0.36887(16) 0.79925(11) 0.0544(6) Uani 1 1 d . . . . .
H52A H 0.2532 0.3899 0.7848 0.065 Uiso 1 1 calc R U . . .
C53 C 0.35172(19) 0.38747(16) 0.85710(11) 0.0585(7) Uani 1 1 d . . . . .
H53A H 0.3126 0.4210 0.8827 0.070 Uiso 1 1 calc R U . . .
C54 C 0.44425(19) 0.35699(15) 0.87769(10) 0.0539(6) Uani 1 1 d . . . . .
H54A H 0.4685 0.3687 0.9178 0.065 Uiso 1 1 calc R U . . .
C55 C 0.50106(17) 0.30990(14) 0.84021(11) 0.0491(6) Uani 1 1 d . . . . .
H55A H 0.5653 0.2901 0.8540 0.059 Uiso 1 1 calc R U . . .
C56 C 0.46496(18) 0.29151(14) 0.78281(10) 0.0485(6) Uani 1 1 d . . . . .
H56A H 0.5043 0.2586 0.7570 0.058 Uiso 1 1 calc R U . . .
C61 C 0.0657(4) 0.1499(5) 0.34979(16) 0.0851(18) Uani 0.734(9) 1 d G U P A 1
H61A H 0.0522 0.1816 0.3137 0.102 Uiso 0.734(9) 1 calc R U P A 1
C62 C 0.1118(3) 0.19052(18) 0.3998(3) 0.0824(17) Uani 0.734(9) 1 d G U P A 1
H62A H 0.1297 0.2500 0.3978 0.099 Uiso 0.734(9) 1 calc R U P A 1
C63 C 0.1316(3) 0.1441(3) 0.45261(19) 0.0709(14) Uani 0.734(9) 1 d G U P A 1
H63A H 0.1631 0.1718 0.4868 0.085 Uiso 0.734(9) 1 calc R U P A 1
C64 C 0.1054(3) 0.0571(3) 0.45550(16) 0.0746(13) Uani 0.734(9) 1 d G U P A 1
H64A H 0.1190 0.0253 0.4916 0.089 Uiso 0.734(9) 1 calc R U P A 1
C65 C 0.0594(3) 0.01644(19) 0.4055(3) 0.1001(17) Uani 0.734(9) 1 d G U P A 1
H65A H 0.0415 -0.0430 0.4075 0.120 Uiso 0.734(9) 1 calc R U P A 1
C66 C 0.0395(3) 0.0629(5) 0.3527(2) 0.1025(18) Uani 0.734(9) 1 d G U P A 1
H66A H 0.0081 0.0351 0.3185 0.123 Uiso 0.734(9) 1 calc R U P A 1
C61' C 0.0855(10) 0.1779(7) 0.3620(7) 0.072(4) Uiso 0.266(9) 1 d G U P A 2
H61B H 0.0869 0.2272 0.3364 0.086 Uiso 0.266(9) 1 calc R U P A 2
C62' C 0.1243(10) 0.1832(8) 0.4211(7) 0.082(4) Uiso 0.266(9) 1 d G U P A 2
H62B H 0.1522 0.2362 0.4360 0.098 Uiso 0.266(9) 1 calc R U P A 2
C63' C 0.1222(10) 0.1111(13) 0.4585(3) 0.070(4) Uiso 0.266(9) 1 d G U P A 2
H63B H 0.1487 0.1148 0.4989 0.084 Uiso 0.266(9) 1 calc R U P A 2
C64' C 0.0814(11) 0.0337(9) 0.4367(7) 0.076(4) Uiso 0.266(9) 1 d G U P A 2
H64B H 0.0799 -0.0156 0.4622 0.092 Uiso 0.266(9) 1 calc R U P A 2
C65' C 0.0426(10) 0.0283(6) 0.3775(8) 0.096(5) Uiso 0.266(9) 1 d G U P A 2
H65B H 0.0147 -0.0246 0.3627 0.115 Uiso 0.266(9) 1 calc R U P A 2
C66' C 0.0447(9) 0.1004(11) 0.3402(4) 0.072(4) Uiso 0.266(9) 1 d G U P A 2
H66B H 0.0182 0.0967 0.2998 0.086 Uiso 0.266(9) 1 calc R U P A 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 1.8332(12) . ?
Al1 O16 1.8415(12) . ?
Al1 O40 1.8607(11) . ?
Al1 O40 1.9034(12) 3_666 ?
Al1 N7 2.0641(14) . ?
Al1 N10 2.1154(14) . ?
Al1 Al1 2.9158(9) 3_666 ?
O1 C1 1.3489(18) . ?
C1 C6 1.402(2) . ?
C1 C2 1.409(2) . ?
C2 C3 1.393(2) . ?
C2 C17 1.537(2) . ?
C3 C4 1.400(3) . ?
C4 C5 1.386(2) . ?
C4 C21 1.540(2) . ?
C5 C6 1.380(2) . ?
C6 N7 1.460(2) . ?
N7 C8 1.476(2) . ?
C8 C9 1.517(2) . ?
C9 N10 1.496(2) . ?
N10 C11 1.455(2) . ?
C11 C12 1.381(2) . ?
C11 C16 1.402(2) . ?
C12 C13 1.389(2) . ?
C13 C14 1.396(3) . ?
C13 C25 1.538(3) . ?
C14 C15 1.399(2) . ?
C15 C16 1.410(2) . ?
C15 C29 1.535(2) . ?
C16 O16 1.3348(19) . ?
C17 C18 1.528(3) . ?
C17 C20 1.530(3) . ?
C17 C19 1.533(3) . ?
C21 C24 1.527(3) . ?
C21 C23 1.531(3) . ?
C21 C22 1.537(3) . ?
C25 C26 1.528(3) . ?
C25 C27 1.531(3) . ?
C25 C28 1.533(3) . ?
C29 C32 1.532(3) . ?
C29 C30 1.535(3) . ?
C29 C31 1.538(3) . ?
O40 C41 1.4352(18) . ?
O40 Al1 1.9034(11) 3_666 ?
C41 C42 1.505(2) . ?
C42 C43 1.382(2) . ?
C42 C47 1.386(2) . ?
C43 C44 1.390(3) . ?
C44 C45 1.378(3) . ?
C45 C46 1.375(3) . ?
C46 C47 1.380(3) . ?
C51 C56 1.368(3) . ?
C51 C52 1.372(3) . ?
C52 C53 1.376(3) . ?
C53 C54 1.381(3) . ?
C54 C55 1.371(3) . ?
C55 C56 1.370(3) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C61' C62' 1.3900 . ?
C61' C66' 1.3900 . ?
C62' C63' 1.3900 . ?
C63' C64' 1.3900 . ?
C64' C65' 1.3900 . ?
C65' C66' 1.3900 . ?

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 O16 94.78(5) . . ?
O1 Al1 O40 101.41(5) . . ?
O16 Al1 O40 97.98(5) . . ?
O1 Al1 O40 94.22(5) . 3_666 ?
O16 Al1 O40 170.83(5) . 3_666 ?
O40 Al1 O40 78.47(5) . 3_666 ?
O1 Al1 N7 83.26(5) . . ?
O16 Al1 N7 89.52(5) . . ?
O40 Al1 N7 170.74(6) . . ?
O40 Al1 N7 93.30(5) 3_666 . ?
O1 Al1 N10 165.06(5) . . ?
O16 Al1 N10 82.17(5) . . ?
O40 Al1 N10 93.51(5) . . ?
O40 Al1 N10 89.57(5) 3_666 . ?
N7 Al1 N10 82.09(5) . . ?
O1 Al1 Al1 100.03(4) . 3_666 ?
O16 Al1 Al1 137.14(4) . 3_666 ?
O40 Al1 Al1 39.76(3) . 3_666 ?
O40 Al1 Al1 38.70(3) 3_666 3_666 ?
N7 Al1 Al1 131.87(5) . 3_666 ?
N10 Al1 Al1 91.96(4) . 3_666 ?
C1 O1 Al1 111.46(10) . . ?
O1 C1 C6 117.33(14) . . ?
O1 C1 C2 124.12(14) . . ?
C6 C1 C2 118.55(14) . . ?
C3 C2 C1 116.75(16) . . ?
C3 C2 C17 122.52(16) . . ?
C1 C2 C17 120.73(15) . . ?
C2 C3 C4 124.65(17) . . ?
C5 C4 C3 117.30(16) . . ?
C5 C4 C21 122.44(17) . . ?
C3 C4 C21 120.23(17) . . ?
C6 C5 C4 119.53(16) . . ?
C5 C6 C1 122.88(16) . . ?
C5 C6 N7 124.26(15) . . ?
C1 C6 N7 112.85(13) . . ?
C6 N7 C8 119.32(13) . . ?
C6 N7 Al1 101.98(9) . . ?
C8 N7 Al1 109.54(10) . . ?
N7 C8 C9 106.40(13) . . ?
N10 C9 C8 108.08(13) . . ?
C11 N10 C9 110.78(12) . . ?
C11 N10 Al1 105.64(9) . . ?
C9 N10 Al1 107.80(10) . . ?
C12 C11 C16 122.42(16) . . ?
C12 C11 N10 124.11(15) . . ?
C16 C11 N10 113.46(14) . . ?
C11 C12 C13 120.23(17) . . ?
C12 C13 C14 116.86(16) . . ?
C12 C13 C25 119.75(17) . . ?
C14 C13 C25 123.37(17) . . ?
C13 C14 C15 124.62(17) . . ?
C14 C15 C16 116.91(16) . . ?
C14 C15 C29 122.38(16) . . ?
C16 C15 C29 120.71(15) . . ?
O16 C16 C11 117.49(15) . . ?
O16 C16 C15 123.97(15) . . ?
C11 C16 C15 118.54(15) . . ?
C16 O16 Al1 117.81(10) . . ?
C18 C17 C20 108.04(16) . . ?
C18 C17 C19 109.11(16) . . ?
C20 C17 C19 107.66(17) . . ?
C18 C17 C2 110.63(15) . . ?
C20 C17 C2 112.36(15) . . ?
C19 C17 C2 108.95(15) . . ?
C24 C21 C23 109.1(2) . . ?
C24 C21 C22 108.0(2) . . ?
C23 C21 C22 109.6(2) . . ?
C24 C21 C4 111.72(17) . . ?
C23 C21 C4 108.22(17) . . ?
C22 C21 C4 110.21(19) . . ?
C26 C25 C27 109.91(19) . . ?
C26 C25 C28 108.47(18) . . ?
C27 C25 C28 107.70(18) . . ?
C26 C25 C13 108.87(16) . . ?
C27 C25 C13 109.54(16) . . ?
C28 C25 C13 112.32(18) . . ?
C32 C29 C15 110.25(15) . . ?
C32 C29 C30 108.09(16) . . ?
C15 C29 C30 111.79(16) . . ?
C32 C29 C31 109.26(17) . . ?
C15 C29 C31 109.51(15) . . ?
C30 C29 C31 107.88(17) . . ?
C41 O40 Al1 126.45(9) . . ?
C41 O40 Al1 124.61(9) . 3_666 ?
Al1 O40 Al1 101.54(5) . 3_666 ?
O40 C41 C42 112.57(13) . . ?
C43 C42 C47 118.75(16) . . ?
C43 C42 C41 121.01(16) . . ?
C47 C42 C41 120.20(15) . . ?
C42 C43 C44 120.46(19) . . ?
C45 C44 C43 120.1(2) . . ?
C46 C45 C44 119.73(19) . . ?
C45 C46 C47 120.2(2) . . ?
C46 C47 C42 120.75(18) . . ?
C56 C51 C52 119.6(2) . . ?
C51 C52 C53 120.4(2) . . ?
C52 C53 C54 119.5(2) . . ?
C55 C54 C53 120.0(2) . . ?
C56 C55 C54 119.9(2) . . ?
C51 C56 C55 120.6(2) . . ?
C62 C61 C66 120.0 . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C62' C61' C66' 120.0 . . ?
C63' C62' C61' 120.0 . . ?
C62' C63' C64' 120.0 . . ?
C65' C64' C63' 120.0 . . ?
C64' C65' C66' 120.0 . . ?
C65' C66' C61' 120.0 . . ?

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
N10 H10 O1 0.9000(1) 2.618(5) 3.3358(16) 137.3(6) 3_666

_refine_diff_density_max         0.201
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.042

