# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_g150529a
_database_code_depnum_ccdc_archive 'CCDC 1535597'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H55 Al N2 O4, 2(C4H8O)'
_chemical_formula_sum            'C52 H71 Al N2 O6'
_chemical_formula_weight         847.09

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   14.0607(8)
_cell_length_b                   14.0829(7)
_cell_length_c                   14.2229(7)
_cell_angle_alpha                110.791(5)
_cell_angle_beta                 104.661(5)
_cell_angle_gamma                99.320(4)
_cell_volume                     2446.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4533
_cell_measurement_theta_min      3.7360
_cell_measurement_theta_max      27.7590

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark yellow'
_exptl_crystal_size_max          0.7500
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23790
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.37
_reflns_number_total             9997
_reflns_number_gt                6113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1465P)²+1.3952P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9997
_refine_ls_number_parameters     496
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2831
_refine_ls_wR_factor_gt          0.2400
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.38020(9) 0.65037(8) 0.66424(8) 0.0364(3) Uani 1 1 d . . .
N2 N 0.3944(2) 0.5908(2) 0.7725(2) 0.0380(7) Uani 1 1 d . . .
N1 N 0.3480(2) 0.6637(2) 0.5335(2) 0.0383(7) Uani 1 1 d . . .
O2 O 0.4447(2) 0.5183(2) 0.60182(19) 0.0425(6) Uani 1 1 d . . .
O1 O 0.2473(2) 0.5129(2) 0.5677(2) 0.0454(7) Uani 1 1 d . . .
O4 O 0.2980(2) 0.72338(19) 0.71797(19) 0.0392(6) Uani 1 1 d . . .
O3 O 0.5052(2) 0.73853(19) 0.72508(18) 0.0389(6) Uani 1 1 d . . .
C2 C 0.3685(4) 0.4289(3) 0.5087(3) 0.0520(11) Uani 1 1 d . . .
H2A H 0.3920 0.3650 0.4947 0.062 Uiso 1 1 calc R . .
H2B H 0.3573 0.4442 0.4453 0.062 Uiso 1 1 calc R . .
C1 C 0.2718(4) 0.4131(3) 0.5337(3) 0.0534(11) Uani 1 1 d . . .
H1A H 0.2161 0.3601 0.4703 0.064 Uiso 1 1 calc R . .
H1B H 0.2806 0.3880 0.5906 0.064 Uiso 1 1 calc R . .
C3 C 0.4926(3) 0.4919(3) 0.6849(3) 0.0418(9) Uani 1 1 d . . .
C4 C 0.4680(3) 0.5326(3) 0.7775(3) 0.0406(9) Uani 1 1 d . . .
C5 C 0.5196(4) 0.5183(4) 0.8661(3) 0.0518(11) Uani 1 1 d . . .
H5 H 0.5068 0.5477 0.9306 0.062 Uiso 1 1 calc R . .
C6 C 0.5905(4) 0.4600(4) 0.8586(4) 0.0637(13) Uani 1 1 d . . .
H6 H 0.6238 0.4479 0.9177 0.076 Uiso 1 1 calc R . .
C7 C 0.6123(4) 0.4195(4) 0.7651(4) 0.0633(13) Uani 1 1 d . . .
H7 H 0.6610 0.3810 0.7615 0.076 Uiso 1 1 calc R . .
C8 C 0.5633(4) 0.4352(3) 0.6774(3) 0.0507(10) Uani 1 1 d . . .
H8 H 0.5779 0.4077 0.6137 0.061 Uiso 1 1 calc R . .
C9 C 0.1918(3) 0.5341(3) 0.4822(3) 0.0440(9) Uani 1 1 d . . .
C10 C 0.2476(3) 0.6177(3) 0.4679(3) 0.0402(9) Uani 1 1 d . . .
C11 C 0.1916(3) 0.6440(3) 0.3882(3) 0.0502(10) Uani 1 1 d . . .
H11 H 0.2235 0.6993 0.3745 0.060 Uiso 1 1 calc R . .
C12 C 0.0895(4) 0.5889(4) 0.3296(3) 0.0616(12) Uani 1 1 d . . .
H12 H 0.0541 0.6074 0.2763 0.074 Uiso 1 1 calc R . .
C13 C 0.0386(4) 0.5085(4) 0.3468(4) 0.0688(14) Uani 1 1 d . . .
H13 H -0.0305 0.4724 0.3058 0.083 Uiso 1 1 calc R . .
C14 C 0.0913(4) 0.4812(4) 0.4264(3) 0.0587(12) Uani 1 1 d . . .
H14 H 0.0579 0.4275 0.4411 0.070 Uiso 1 1 calc R . .
C36 C 0.2481(3) 0.7190(3) 0.7839(3) 0.0358(8) Uani 1 1 d . . .
C16 C 0.1759(3) 0.7788(3) 0.7994(3) 0.0381(8) Uani 1 1 d . . .
C17 C 0.1267(3) 0.7700(3) 0.8699(3) 0.0436(9) Uani 1 1 d . . .
H17 H 0.0791 0.8091 0.8801 0.052 Uiso 1 1 calc R . .
C18 C 0.1417(3) 0.7072(3) 0.9280(3) 0.0424(9) Uani 1 1 d . . .
C19 C 0.2118(3) 0.6520(3) 0.9126(3) 0.0425(9) Uani 1 1 d . . .
H19 H 0.2252 0.6101 0.9504 0.051 Uiso 1 1 calc R . .
C20 C 0.2652(3) 0.6559(3) 0.8411(3) 0.0386(8) Uani 1 1 d . . .
C21 C 0.3399(3) 0.5983(3) 0.8348(3) 0.0395(9) Uani 1 1 d . . .
H21 H 0.3505 0.5627 0.8797 0.047 Uiso 1 1 calc R . .
C22 C 0.1580(3) 0.8526(3) 0.7427(3) 0.0432(9) Uani 1 1 d . . .
C23 C 0.0817(4) 0.9135(4) 0.7754(4) 0.0649(13) Uani 1 1 d . . .
H23A H 0.1054 0.9518 0.8525 0.097 Uiso 1 1 calc R . .
H23B H 0.0150 0.8640 0.7518 0.097 Uiso 1 1 calc R . .
H23C H 0.0765 0.9629 0.7425 0.097 Uiso 1 1 calc R . .
C24 C 0.2587(4) 0.9344(3) 0.7731(4) 0.0542(11) Uani 1 1 d . . .
H24A H 0.2877 0.9718 0.8502 0.081 Uiso 1 1 calc R . .
H24B H 0.2462 0.9844 0.7421 0.081 Uiso 1 1 calc R . .
H24C H 0.3062 0.8991 0.7461 0.081 Uiso 1 1 calc R . .
C25 C 0.1148(4) 0.7881(4) 0.6205(3) 0.0593(12) Uani 1 1 d . . .
H25A H 0.1049 0.8355 0.5857 0.089 Uiso 1 1 calc R . .
H25B H 0.0498 0.7376 0.6013 0.089 Uiso 1 1 calc R . .
H25C H 0.1627 0.7506 0.5977 0.089 Uiso 1 1 calc R . .
C26 C 0.0813(4) 0.7045(4) 1.0028(4) 0.0682(7) Uani 1 1 d . . .
C27 C 0.0919(4) 0.8171(4) 1.0794(4) 0.0682(7) Uani 1 1 d . . .
H27A H 0.0658 0.8555 1.0387 0.102 Uiso 1 1 calc R . .
H27B H 0.1635 0.8525 1.1215 0.102 Uiso 1 1 calc R . .
H27C H 0.0532 0.8146 1.1265 0.102 Uiso 1 1 calc R . .
C28 C 0.1182(4) 0.6430(4) 1.0686(4) 0.0682(7) Uani 1 1 d . . .
H28A H 0.0758 0.6396 1.1121 0.102 Uiso 1 1 calc R . .
H28B H 0.1888 0.6788 1.1144 0.102 Uiso 1 1 calc R . .
H28C H 0.1134 0.5720 1.0208 0.102 Uiso 1 1 calc R . .
C29 C -0.0314(4) 0.6502(4) 0.9376(4) 0.0682(7) Uani 1 1 d . . .
H29A H -0.0569 0.6884 0.8965 0.102 Uiso 1 1 calc R . .
H29B H -0.0698 0.6494 0.9853 0.102 Uiso 1 1 calc R . .
H29C H -0.0394 0.5782 0.8896 0.102 Uiso 1 1 calc R . .
C30 C 0.5613(3) 0.7858(3) 0.6811(3) 0.0378(8) Uani 1 1 d . . .
C31 C 0.6696(3) 0.8260(3) 0.7305(3) 0.0414(9) Uani 1 1 d . . .
C32 C 0.7225(4) 0.8745(3) 0.6811(3) 0.0494(10) Uani 1 1 d . . .
H32 H 0.7941 0.9008 0.7120 0.059 Uiso 1 1 calc R . .
C33 C 0.6754(4) 0.8863(3) 0.5886(3) 0.0549(11) Uani 1 1 d . A .
C34 C 0.5714(4) 0.8459(3) 0.5434(3) 0.0488(10) Uani 1 1 d . . .
H34 H 0.5381 0.8513 0.4801 0.059 Uiso 1 1 calc R . .
C35 C 0.5131(3) 0.7970(3) 0.5877(3) 0.0394(9) Uani 1 1 d . . .
C15 C 0.3989(3) 0.7636(3) 0.5361(3) 0.0423(9) Uani 1 1 d . . .
H15A H 0.3713 0.8189 0.5747 0.051 Uiso 1 1 calc R . .
H15B H 0.3826 0.7577 0.4627 0.051 Uiso 1 1 calc R . .
C37 C 0.7263(3) 0.8189(3) 0.8343(3) 0.0439(9) Uani 1 1 d . . .
C38 C 0.7134(4) 0.7029(4) 0.8156(4) 0.0649(13) Uani 1 1 d . . .
H38A H 0.6411 0.6659 0.7881 0.097 Uiso 1 1 calc R . .
H38B H 0.7454 0.6989 0.8825 0.097 Uiso 1 1 calc R . .
H38C H 0.7454 0.6705 0.7643 0.097 Uiso 1 1 calc R . .
C39 C 0.6852(4) 0.8738(5) 0.9226(4) 0.0778(17) Uani 1 1 d . . .
H39A H 0.6125 0.8406 0.9006 0.117 Uiso 1 1 calc R . .
H39B H 0.6963 0.9479 0.9360 0.117 Uiso 1 1 calc R . .
H39C H 0.7207 0.8678 0.9874 0.117 Uiso 1 1 calc R . .
C40 C 0.8414(4) 0.8729(4) 0.8758(4) 0.0652(13) Uani 1 1 d . . .
H40A H 0.8734 0.8661 0.9412 0.098 Uiso 1 1 calc R . .
H40B H 0.8525 0.9472 0.8901 0.098 Uiso 1 1 calc R . .
H40C H 0.8712 0.8397 0.8226 0.098 Uiso 1 1 calc R . .
C41 C 0.7392(4) 0.9440(4) 0.5410(4) 0.0657(13) Uani 1 1 d D . .
C42 C 0.7843(13) 1.0616(10) 0.6186(10) 0.1017(19) Uani 0.50 1 d PD A 1
H42A H 0.7294 1.0918 0.6325 0.152 Uiso 0.50 1 calc PR A 1
H42B H 0.8209 1.0990 0.5871 0.152 Uiso 0.50 1 calc PR A 1
H42C H 0.8311 1.0680 0.6851 0.152 Uiso 0.50 1 calc PR A 1
C43 C 0.8215(11) 0.8949(12) 0.5193(12) 0.1017(19) Uani 0.50 1 d PD A 1
H43A H 0.8607 0.9328 0.4900 0.152 Uiso 0.50 1 calc PR A 1
H43B H 0.7914 0.8216 0.4685 0.152 Uiso 0.50 1 calc PR A 1
H43C H 0.8664 0.8981 0.5853 0.152 Uiso 0.50 1 calc PR A 1
C44 C 0.6732(11) 0.9464(12) 0.4363(10) 0.1017(19) Uani 0.50 1 d PD A 1
H44A H 0.6196 0.9792 0.4498 0.152 Uiso 0.50 1 calc PR A 1
H44B H 0.6427 0.8747 0.3817 0.152 Uiso 0.50 1 calc PR A 1
H44C H 0.7163 0.9867 0.4121 0.152 Uiso 0.50 1 calc PR A 1
C42A C 0.7141(12) 1.0476(10) 0.5561(12) 0.1017(19) Uani 0.50 1 d PD A 2
H42D H 0.7540 1.0852 0.5272 0.152 Uiso 0.50 1 calc PR A 2
H42E H 0.7303 1.0903 0.6317 0.152 Uiso 0.50 1 calc PR A 2
H42F H 0.6417 1.0339 0.5192 0.152 Uiso 0.50 1 calc PR A 2
C43A C 0.8542(10) 0.9640(12) 0.5900(11) 0.1017(19) Uani 0.50 1 d PD A 2
H43D H 0.8700 0.8970 0.5775 0.152 Uiso 0.50 1 calc PR A 2
H43E H 0.8759 1.0066 0.6663 0.152 Uiso 0.50 1 calc PR A 2
H43F H 0.8898 1.0010 0.5575 0.152 Uiso 0.50 1 calc PR A 2
C44A C 0.7136(12) 0.8722(11) 0.4214(9) 0.1017(19) Uani 0.50 1 d PD A 2
H44D H 0.7291 0.8059 0.4145 0.152 Uiso 0.50 1 calc PR A 2
H44E H 0.7541 0.9073 0.3911 0.152 Uiso 0.50 1 calc PR A 2
H44F H 0.6414 0.8584 0.3837 0.152 Uiso 0.50 1 calc PR A 2
O5 O 0.5327(5) 0.2395(5) 0.9035(5) 0.141(2) Uiso 1 1 d D . .
C45 C 0.4944(7) 0.1731(7) 0.9433(8) 0.1342(15) Uiso 1 1 d D . .
H45A H 0.4202 0.1433 0.9082 0.161 Uiso 1 1 calc R . .
H45B H 0.5094 0.2101 1.0204 0.161 Uiso 1 1 calc R . .
C46 C 0.5473(7) 0.0899(8) 0.9197(7) 0.1342(15) Uiso 1 1 d D . .
H46A H 0.5063 0.0241 0.9150 0.161 Uiso 1 1 calc R . .
H46B H 0.6140 0.1118 0.9755 0.161 Uiso 1 1 calc R . .
C47 C 0.5604(8) 0.0749(7) 0.8137(7) 0.1342(15) Uiso 1 1 d D . .
H47A H 0.5010 0.0232 0.7535 0.161 Uiso 1 1 calc R . .
H47B H 0.6226 0.0539 0.8083 0.161 Uiso 1 1 calc R . .
C48 C 0.5688(7) 0.1865(7) 0.8213(7) 0.1342(15) Uiso 1 1 d D . .
H48A H 0.6401 0.2235 0.8374 0.161 Uiso 1 1 calc R . .
H48B H 0.5276 0.1844 0.7534 0.161 Uiso 1 1 calc R . .
O6 O 0.2569(7) 0.3521(8) 0.7552(8) 0.1077(14) Uiso 0.50 1 d PD B 1
C49 C 0.2912(9) 0.2990(12) 0.8153(12) 0.1077(14) Uiso 0.50 1 d PD B 1
H49A H 0.3444 0.3490 0.8827 0.129 Uiso 0.50 1 calc PR B 1
H49B H 0.3215 0.2466 0.7767 0.129 Uiso 0.50 1 calc PR B 1
C50 C 0.2042(11) 0.2444(13) 0.8383(13) 0.1077(14) Uiso 0.50 1 d PD B 1
H50A H 0.1994 0.1689 0.8148 0.129 Uiso 0.50 1 calc PR B 1
H50B H 0.2160 0.2748 0.9153 0.129 Uiso 0.50 1 calc PR B 1
C51 C 0.1082(10) 0.2590(12) 0.7804(12) 0.1077(14) Uiso 0.50 1 d PD B 1
H51A H 0.0753 0.2963 0.8295 0.129 Uiso 0.50 1 calc PR B 1
H51B H 0.0600 0.1912 0.7274 0.129 Uiso 0.50 1 calc PR B 1
C52 C 0.1552(10) 0.3388(12) 0.7171(12) 0.1077(14) Uiso 0.50 1 d PD B 1
H52A H 0.1279 0.3015 0.6390 0.129 Uiso 0.50 1 calc PR B 1
H52B H 0.1385 0.4065 0.7389 0.129 Uiso 0.50 1 calc PR B 1
O6A O 0.2537(7) 0.3896(7) 0.8589(8) 0.1077(14) Uiso 0.50 1 d PD C 2
C49A C 0.1572(11) 0.3637(10) 0.7809(12) 0.1077(14) Uiso 0.50 1 d PD C 2
H49C H 0.1662 0.3852 0.7246 0.129 Uiso 0.50 1 calc PR C 2
H49D H 0.1141 0.4030 0.8138 0.129 Uiso 0.50 1 calc PR C 2
C50A C 0.1051(11) 0.2492(10) 0.7330(11) 0.1077(14) Uiso 0.50 1 d PD C 2
H50C H 0.0341 0.2377 0.7317 0.129 Uiso 0.50 1 calc PR C 2
H50D H 0.1049 0.2164 0.6595 0.129 Uiso 0.50 1 calc PR C 2
C51A C 0.1613(11) 0.2029(9) 0.7984(12) 0.1077(14) Uiso 0.50 1 d PD C 2
H51C H 0.1734 0.1377 0.7542 0.129 Uiso 0.50 1 calc PR C 2
H51D H 0.1252 0.1881 0.8445 0.129 Uiso 0.50 1 calc PR C 2
C52A C 0.2825(11) 0.3101(11) 0.8775(12) 0.1077(14) Uiso 0.50 1 d PD C 2
H52C H 0.3027 0.3248 0.9536 0.129 Uiso 0.50 1 calc PR C 2
H52D H 0.3385 0.2940 0.8510 0.129 Uiso 0.50 1 calc PR C 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 O3 1.772(3) . ?
Al1 O4 1.803(3) . ?
Al1 N1 1.884(3) . ?
Al1 N2 1.982(3) . ?
Al1 O1 2.183(3) . ?
Al1 O2 2.203(3) . ?
N2 C21 1.299(5) . ?
N2 C4 1.425(5) . ?
N1 C10 1.374(5) . ?
N1 C15 1.454(5) . ?
O2 C3 1.407(4) . ?
O2 C2 1.466(5) . ?
O1 C9 1.425(5) . ?
O1 C1 1.444(5) . ?
O4 C36 1.318(4) . ?
O3 C30 1.354(4) . ?
C2 C1 1.493(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C3 C8 1.374(6) . ?
C3 C4 1.393(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.391(6) . ?
C5 H5 0.9400 . ?
C6 C7 1.384(6) . ?
C6 H6 0.9400 . ?
C7 C8 1.374(6) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C14 1.362(6) . ?
C9 C10 1.413(6) . ?
C10 C11 1.408(5) . ?
C11 C12 1.390(6) . ?
C11 H11 0.9400 . ?
C12 C13 1.369(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.399(6) . ?
C13 H13 0.9400 . ?
C14 H14 0.9400 . ?
C36 C20 1.411(5) . ?
C36 C16 1.431(5) . ?
C16 C17 1.384(5) . ?
C16 C22 1.539(5) . ?
C17 C18 1.414(5) . ?
C17 H17 0.9400 . ?
C18 C19 1.364(6) . ?
C18 C26 1.527(5) . ?
C19 C20 1.419(5) . ?
C19 H19 0.9400 . ?
C20 C21 1.428(5) . ?
C21 H21 0.9400 . ?
C22 C24 1.527(6) . ?
C22 C23 1.539(6) . ?
C22 C25 1.543(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C29 1.522(8) . ?
C26 C27 1.529(7) . ?
C26 C28 1.539(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 C35 1.406(5) . ?
C30 C31 1.424(6) . ?
C31 C32 1.398(5) . ?
C31 C37 1.537(5) . ?
C32 C33 1.394(6) . ?
C32 H32 0.9400 . ?
C33 C34 1.369(6) . ?
C33 C41 1.544(6) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9400 . ?
C35 C15 1.501(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C37 C39 1.528(6) . ?
C37 C38 1.530(6) . ?
C37 C40 1.531(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C43 1.484(13) . ?
C41 C42A 1.511(13) . ?
C41 C43A 1.524(13) . ?
C41 C42 1.539(13) . ?
C41 C44A 1.549(12) . ?
C41 C44 1.558(12) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C42A H42D 0.9700 . ?
C42A H42E 0.9700 . ?
C42A H42F 0.9700 . ?
C43A H43D 0.9700 . ?
C43A H43E 0.9700 . ?
C43A H43F 0.9700 . ?
C44A H44D 0.9700 . ?
C44A H44E 0.9700 . ?
C44A H44F 0.9700 . ?
O5 C45 1.362(9) . ?
O5 C48 1.407(9) . ?
C45 C46 1.472(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 C47 1.509(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 C48 1.519(10) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
O6 C52 1.350(13) . ?
O6 C49 1.373(13) . ?
C49 C50 1.508(15) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C50 C51 1.479(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C51 C52 1.814(13) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
O6A C52A 1.338(13) . ?
O6A C49A 1.412(13) . ?
C49A C50A 1.478(14) . ?
C49A H49C 0.9800 . ?
C49A H49D 0.9800 . ?
C50A C51A 1.464(15) . ?
C50A H50C 0.9800 . ?
C50A H50D 0.9800 . ?
C51A C52A 1.854(13) . ?
C51A H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C52A H52C 0.9800 . ?
C52A H52D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al1 O4 106.21(13) . . ?
O3 Al1 N1 97.69(13) . . ?
O4 Al1 N1 97.13(13) . . ?
O3 Al1 N2 95.06(13) . . ?
O4 Al1 N2 90.46(12) . . ?
N1 Al1 N2 162.70(14) . . ?
O3 Al1 O1 164.58(12) . . ?
O4 Al1 O1 89.21(12) . . ?
N1 Al1 O1 79.82(12) . . ?
N2 Al1 O1 84.78(12) . . ?
O3 Al1 O2 89.69(12) . . ?
O4 Al1 O2 160.55(12) . . ?
N1 Al1 O2 91.62(12) . . ?
N2 Al1 O2 76.75(11) . . ?
O1 Al1 O2 75.24(11) . . ?
C21 N2 C4 119.1(3) . . ?
C21 N2 Al1 125.0(3) . . ?
C4 N2 Al1 115.9(2) . . ?
C10 N1 C15 116.9(3) . . ?
C10 N1 Al1 115.4(2) . . ?
C15 N1 Al1 116.4(2) . . ?
C3 O2 C2 114.3(3) . . ?
C3 O2 Al1 109.9(2) . . ?
C2 O2 Al1 111.8(2) . . ?
C9 O1 C1 114.1(3) . . ?
C9 O1 Al1 106.0(2) . . ?
C1 O1 Al1 114.3(2) . . ?
C36 O4 Al1 134.1(2) . . ?
C30 O3 Al1 128.7(2) . . ?
O2 C2 C1 107.1(3) . . ?
O2 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O2 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
O1 C1 C2 108.5(3) . . ?
O1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C8 C3 C4 122.3(4) . . ?
C8 C3 O2 122.2(3) . . ?
C4 C3 O2 115.4(3) . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 N2 126.2(3) . . ?
C3 C4 N2 115.2(3) . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C3 118.6(4) . . ?
C7 C8 H8 120.7 . . ?
C3 C8 H8 120.7 . . ?
C14 C9 C10 124.8(4) . . ?
C14 C9 O1 120.7(4) . . ?
C10 C9 O1 114.3(3) . . ?
N1 C10 C11 128.4(4) . . ?
N1 C10 C9 116.7(3) . . ?
C11 C10 C9 114.9(4) . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 122.4(4) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C9 C14 C13 118.7(5) . . ?
C9 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
O4 C36 C20 120.8(3) . . ?
O4 C36 C16 120.5(3) . . ?
C20 C36 C16 118.7(3) . . ?
C17 C16 C36 117.0(3) . . ?
C17 C16 C22 122.2(3) . . ?
C36 C16 C22 120.8(3) . . ?
C16 C17 C18 125.6(4) . . ?
C16 C17 H17 117.2 . . ?
C18 C17 H17 117.2 . . ?
C19 C18 C17 116.1(3) . . ?
C19 C18 C26 124.0(4) . . ?
C17 C18 C26 120.0(4) . . ?
C18 C19 C20 122.0(4) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C36 C20 C19 120.6(3) . . ?
C36 C20 C21 122.3(3) . . ?
C19 C20 C21 117.0(3) . . ?
N2 C21 C20 125.7(3) . . ?
N2 C21 H21 117.2 . . ?
C20 C21 H21 117.2 . . ?
C24 C22 C16 109.6(3) . . ?
C24 C22 C23 107.3(3) . . ?
C16 C22 C23 112.0(3) . . ?
C24 C22 C25 109.7(3) . . ?
C16 C22 C25 110.2(3) . . ?
C23 C22 C25 107.9(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C18 109.6(4) . . ?
C29 C26 C27 108.6(4) . . ?
C18 C26 C27 110.0(4) . . ?
C29 C26 C28 107.9(4) . . ?
C18 C26 C28 111.8(4) . . ?
C27 C26 C28 108.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 C35 120.3(4) . . ?
O3 C30 C31 120.0(3) . . ?
C35 C30 C31 119.7(3) . . ?
C32 C31 C30 116.8(4) . . ?
C32 C31 C37 121.1(4) . . ?
C30 C31 C37 122.1(3) . . ?
C33 C32 C31 124.0(4) . . ?
C33 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
C34 C33 C32 117.3(4) . . ?
C34 C33 C41 122.0(4) . . ?
C32 C33 C41 120.7(4) . . ?
C33 C34 C35 122.4(4) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C34 C35 C30 119.8(4) . . ?
C34 C35 C15 117.6(3) . . ?
C30 C35 C15 122.5(3) . . ?
N1 C15 C35 114.3(3) . . ?
N1 C15 H15A 108.7 . . ?
C35 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C35 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C39 C37 C38 110.1(4) . . ?
C39 C37 C40 106.5(4) . . ?
C38 C37 C40 107.2(4) . . ?
C39 C37 C31 110.1(3) . . ?
C38 C37 C31 109.9(3) . . ?
C40 C37 C31 112.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42A 138.4(8) . . ?
C43 C41 C43A 40.7(7) . . ?
C42A C41 C43A 110.0(9) . . ?
C43 C41 C42 110.8(9) . . ?
C42A C41 C42 41.6(7) . . ?
C43A C41 C42 72.3(9) . . ?
C43 C41 C33 111.1(6) . . ?
C42A C41 C33 108.4(6) . . ?
C43A C41 C33 113.5(5) . . ?
C42 C41 C33 109.2(6) . . ?
C43 C41 C44A 67.0(9) . . ?
C42A C41 C44A 111.6(9) . . ?
C43A C41 C44A 104.5(9) . . ?
C42 C41 C44A 139.4(7) . . ?
C33 C41 C44A 108.9(6) . . ?
C43 C41 C44 108.8(8) . . ?
C42A C41 C44 65.8(8) . . ?
C43A C41 C44 131.8(7) . . ?
C42 C41 C44 103.8(8) . . ?
C33 C41 C44 113.0(6) . . ?
C44A C41 C44 47.3(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C41 C44A H44D 109.5 . . ?
C41 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C41 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C45 O5 C48 111.3(7) . . ?
O5 C45 C46 104.0(8) . . ?
O5 C45 H45A 111.0 . . ?
C46 C45 H45A 111.0 . . ?
O5 C45 H45B 111.0 . . ?
C46 C45 H45B 111.0 . . ?
H45A C45 H45B 109.0 . . ?
C45 C46 C47 105.6(8) . . ?
C45 C46 H46A 110.6 . . ?
C47 C46 H46A 110.6 . . ?
C45 C46 H46B 110.6 . . ?
C47 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?
C46 C47 C48 99.4(7) . . ?
C46 C47 H47A 111.9 . . ?
C48 C47 H47A 111.9 . . ?
C46 C47 H47B 111.9 . . ?
C48 C47 H47B 111.9 . . ?
H47A C47 H47B 109.6 . . ?
O5 C48 C47 107.8(8) . . ?
O5 C48 H48A 110.1 . . ?
C47 C48 H48A 110.1 . . ?
O5 C48 H48B 110.1 . . ?
C47 C48 H48B 110.1 . . ?
H48A C48 H48B 108.5 . . ?
C52 O6 C49 118.5(9) . . ?
O6 C49 C50 110.4(9) . . ?
O6 C49 H49A 109.6 . . ?
C50 C49 H49A 109.6 . . ?
O6 C49 H49B 109.6 . . ?
C50 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 C49 108.4(10) . . ?
C51 C50 H50A 110.0 . . ?
C49 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
C49 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C50 C51 C52 101.4(9) . . ?
C50 C51 H51A 111.5 . . ?
C52 C51 H51A 111.5 . . ?
C50 C51 H51B 111.5 . . ?
C52 C51 H51B 111.5 . . ?
H51A C51 H51B 109.3 . . ?
O6 C52 C51 100.9(9) . . ?
O6 C52 H52A 111.6 . . ?
C51 C52 H52A 111.6 . . ?
O6 C52 H52B 111.6 . . ?
C51 C52 H52B 111.6 . . ?
H52A C52 H52B 109.4 . . ?
C52A O6A C49A 117.0(9) . . ?
O6A C49A C50A 111.9(10) . . ?
O6A C49A H49C 109.2 . . ?
C50A C49A H49C 109.2 . . ?
O6A C49A H49D 109.2 . . ?
C50A C49A H49D 109.2 . . ?
H49C C49A H49D 107.9 . . ?
C51A C50A C49A 107.5(10) . . ?
C51A C50A H50C 110.2 . . ?
C49A C50A H50C 110.2 . . ?
C51A C50A H50D 110.2 . . ?
C49A C50A H50D 110.2 . . ?
H50C C50A H50D 108.5 . . ?
C50A C51A C52A 101.2(9) . . ?
C50A C51A H51C 111.5 . . ?
C52A C51A H51C 111.5 . . ?
C50A C51A H51D 111.5 . . ?
C52A C51A H51D 111.5 . . ?
H51C C51A H51D 109.3 . . ?
O6A C52A C51A 99.7(8) . . ?
O6A C52A H52C 111.8 . . ?
C51A C52A H52C 111.8 . . ?
O6A C52A H52D 111.8 . . ?
C51A C52A H52D 111.8 . . ?
H52C C52A H52D 109.6 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.063
####################################################################### 
# 
# 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_g160429a
_database_code_depnum_ccdc_archive 'CCDC 1535595'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C45 H57 Al N2 O4), C4H8O, 0.5(C6H14)'
_chemical_formula_sum            'C187 H243 Al4 N8 O17'
_chemical_formula_weight         2982.81

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   16.3401(8)
_cell_length_b                   16.3450(7)
_cell_length_c                   18.5163(8)
_cell_angle_alpha                92.953(4)
_cell_angle_beta                 111.549(4)
_cell_angle_gamma                92.257(4)
_cell_volume                     4584.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5995
_cell_measurement_theta_min      3.4620
_cell_measurement_theta_max      29.3870

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_size_max          0.7500
_exptl_crystal_size_mid          0.5000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1609
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49887
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.1258
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.37
_reflns_number_total             18737
_reflns_number_gt                9712
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1074P)²+5.5791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18737
_refine_ls_number_parameters     981
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1697
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2857
_refine_ls_wR_factor_gt          0.2430
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.42278(9) 0.36678(7) 0.31562(7) 0.0349(3) Uani 1 1 d . . .
Al2 Al 0.76676(8) 0.10628(7) 0.59818(7) 0.0343(3) Uani 1 1 d . . .
N1 N 0.5041(2) 0.4628(2) 0.3046(2) 0.0387(9) Uani 1 1 d . . .
N2 N 0.3568(2) 0.2615(2) 0.33358(19) 0.0347(8) Uani 1 1 d . . .
N3 N 0.8258(2) 0.0305(2) 0.5391(2) 0.0355(8) Uani 1 1 d . . .
N4 N 0.7059(2) 0.1923(2) 0.6462(2) 0.0377(8) Uani 1 1 d . . .
O1 O 0.5664(2) 0.40734(18) 0.44618(17) 0.0443(8) Uani 1 1 d . . .
O2 O 0.4561(2) 0.29802(18) 0.47556(17) 0.0438(8) Uani 1 1 d . . .
O3 O 0.35432(19) 0.36918(17) 0.21410(17) 0.0408(7) Uani 1 1 d . . .
O4 O 0.49807(18) 0.29549(16) 0.29913(16) 0.0345(7) Uani 1 1 d . . .
O5 O 0.66607(19) 0.07074(18) 0.44448(17) 0.0421(7) Uani 1 1 d . . .
O6 O 0.57889(19) 0.15544(18) 0.51746(18) 0.0430(8) Uani 1 1 d . . .
O7 O 0.86326(19) 0.10721(17) 0.68537(16) 0.0384(7) Uani 1 1 d . . .
O8 O 0.80267(19) 0.19371(16) 0.55807(16) 0.0368(7) Uani 1 1 d . . .
C1 C 0.5951(3) 0.3671(3) 0.5175(2) 0.0427(11) Uani 1 1 d . . .
H1A H 0.6397 0.4022 0.5590 0.051 Uiso 1 1 calc R . .
H1B H 0.6207 0.3154 0.5110 0.051 Uiso 1 1 calc R . .
C2 C 0.5152(3) 0.3513(3) 0.5372(3) 0.0447(11) Uani 1 1 d . . .
H2A H 0.5310 0.3255 0.5868 0.054 Uiso 1 1 calc R . .
H2B H 0.4881 0.4028 0.5417 0.054 Uiso 1 1 calc R . .
C3 C 0.5955(3) 0.4760(3) 0.3499(3) 0.0416(11) Uani 1 1 d . . .
C4 C 0.6546(3) 0.5141(3) 0.3230(3) 0.0550(13) Uani 1 1 d . . .
H4 H 0.6337 0.5355 0.2738 0.066 Uiso 1 1 calc R . .
C5 C 0.7446(4) 0.5215(3) 0.3674(4) 0.0667(16) Uani 1 1 d . . .
H5 H 0.7840 0.5479 0.3485 0.080 Uiso 1 1 calc R . .
C6 C 0.7756(4) 0.4896(3) 0.4397(4) 0.0650(16) Uani 1 1 d . . .
H6 H 0.8363 0.4945 0.4698 0.078 Uiso 1 1 calc R . .
C7 C 0.7182(3) 0.4505(3) 0.4681(3) 0.0535(13) Uani 1 1 d . . .
H7 H 0.7396 0.4295 0.5174 0.064 Uiso 1 1 calc R . .
C8 C 0.6286(3) 0.4427(3) 0.4231(3) 0.0410(11) Uani 1 1 d . . .
C9 C 0.3140(3) 0.2633(2) 0.3885(2) 0.0354(10) Uani 1 1 d . . .
C10 C 0.2258(3) 0.2457(3) 0.3704(3) 0.0510(12) Uani 1 1 d . . .
H10 H 0.1892 0.2273 0.3193 0.061 Uiso 1 1 calc R . .
C11 C 0.1907(4) 0.2556(3) 0.4286(3) 0.0620(15) Uani 1 1 d . . .
H11 H 0.1303 0.2435 0.4166 0.074 Uiso 1 1 calc R . .
C12 C 0.2446(4) 0.2829(3) 0.5035(3) 0.0636(15) Uani 1 1 d . . .
H12 H 0.2202 0.2905 0.5420 0.076 Uiso 1 1 calc R . .
C13 C 0.3345(4) 0.2994(3) 0.5226(3) 0.0503(12) Uani 1 1 d . . .
H13 H 0.3712 0.3178 0.5736 0.060 Uiso 1 1 calc R . .
C14 C 0.3686(3) 0.2884(3) 0.4653(3) 0.0400(11) Uani 1 1 d . . .
C15 C 0.3307(3) 0.4335(3) 0.1731(3) 0.0382(10) Uani 1 1 d . . .
C16 C 0.2546(3) 0.4262(3) 0.1032(3) 0.0423(11) Uani 1 1 d . . .
C17 C 0.2301(4) 0.4965(3) 0.0637(3) 0.0539(13) Uani 1 1 d . . .
H17 H 0.1783 0.4926 0.0189 0.065 Uiso 1 1 calc R . .
C18 C 0.2776(4) 0.5740(3) 0.0861(3) 0.0583(14) Uani 1 1 d . A .
C19 C 0.3526(4) 0.5779(3) 0.1509(3) 0.0548(14) Uani 1 1 d . . .
H19 H 0.3866 0.6279 0.1667 0.066 Uiso 1 1 calc R . .
C20 C 0.3816(3) 0.5090(3) 0.1954(3) 0.0428(11) Uani 1 1 d . . .
C21 C 0.4670(3) 0.5171(3) 0.2558(3) 0.0461(12) Uani 1 1 d . . .
H21 H 0.5000 0.5670 0.2608 0.055 Uiso 1 1 calc R . .
C22 C 0.2041(3) 0.3427(3) 0.0725(3) 0.0566(14) Uani 1 1 d . . .
C23 C 0.1246(5) 0.3504(4) -0.0045(4) 0.107(3) Uani 1 1 d . . .
H23A H 0.1456 0.3709 -0.0432 0.161 Uiso 1 1 calc R . .
H23B H 0.0846 0.3882 0.0048 0.161 Uiso 1 1 calc R . .
H23C H 0.0939 0.2969 -0.0230 0.161 Uiso 1 1 calc R . .
C24 C 0.1687(4) 0.3078(4) 0.1311(4) 0.0811(19) Uani 1 1 d . . .
H24A H 0.1424 0.2528 0.1123 0.122 Uiso 1 1 calc R . .
H24B H 0.1245 0.3425 0.1371 0.122 Uiso 1 1 calc R . .
H24C H 0.2167 0.3058 0.1809 0.122 Uiso 1 1 calc R . .
C25 C 0.2650(5) 0.2833(3) 0.0546(3) 0.0737(18) Uani 1 1 d . . .
H25A H 0.2836 0.3041 0.0146 0.111 Uiso 1 1 calc R . .
H25B H 0.2337 0.2301 0.0364 0.111 Uiso 1 1 calc R . .
H25C H 0.3163 0.2780 0.1014 0.111 Uiso 1 1 calc R . .
C26 C 0.2415(5) 0.6454(3) 0.0372(3) 0.077(2) Uani 1 1 d D . .
C27 C 0.2260(5) 0.6233(4) -0.0473(3) 0.0763(18) Uani 1 1 d . A .
H27A H 0.2814 0.6111 -0.0522 0.114 Uiso 1 1 calc R . .
H27B H 0.2017 0.6691 -0.0780 0.114 Uiso 1 1 calc R . .
H27C H 0.1848 0.5756 -0.0660 0.114 Uiso 1 1 calc R . .
C28 C 0.1712(11) 0.6847(7) 0.0553(8) 0.093(3) Uani 0.50 1 d PD A 1
H28A H 0.1506 0.7293 0.0219 0.140 Uiso 0.50 1 calc PR A 1
H28B H 0.1940 0.7060 0.1093 0.140 Uiso 0.50 1 calc PR A 1
H28C H 0.1226 0.6445 0.0467 0.140 Uiso 0.50 1 calc PR A 1
C29 C 0.3228(10) 0.7125(7) 0.0536(8) 0.093(3) Uani 0.50 1 d PD A 1
H29A H 0.3022 0.7590 0.0227 0.140 Uiso 0.50 1 calc PR A 1
H29B H 0.3684 0.6878 0.0395 0.140 Uiso 0.50 1 calc PR A 1
H29C H 0.3466 0.7309 0.1084 0.140 Uiso 0.50 1 calc PR A 1
C28A C 0.1405(9) 0.6491(7) 0.0335(8) 0.093(3) Uani 0.50 1 d PD A 2
H28D H 0.1125 0.6933 0.0023 0.140 Uiso 0.50 1 calc PR A 2
H28E H 0.1409 0.6589 0.0858 0.140 Uiso 0.50 1 calc PR A 2
H28F H 0.1079 0.5974 0.0104 0.140 Uiso 0.50 1 calc PR A 2
C29A C 0.2867(11) 0.7263(6) 0.0728(8) 0.093(3) Uani 0.50 1 d PD A 2
H29D H 0.2604 0.7688 0.0384 0.140 Uiso 0.50 1 calc PR A 2
H29E H 0.3487 0.7255 0.0809 0.140 Uiso 0.50 1 calc PR A 2
H29F H 0.2804 0.7376 0.1224 0.140 Uiso 0.50 1 calc PR A 2
C30 C 0.4721(3) 0.2301(2) 0.2486(2) 0.0316(9) Uani 1 1 d . . .
C31 C 0.5185(3) 0.2090(3) 0.1987(3) 0.0369(10) Uani 1 1 d . . .
C32 C 0.4878(3) 0.1400(3) 0.1483(3) 0.0440(11) Uani 1 1 d . . .
H32 H 0.5179 0.1273 0.1149 0.053 Uiso 1 1 calc R . .
C33 C 0.4147(3) 0.0866(3) 0.1423(3) 0.0446(11) Uani 1 1 d . . .
C34 C 0.3725(3) 0.1074(2) 0.1915(2) 0.0340(10) Uani 1 1 d . . .
H34 H 0.3245 0.0733 0.1910 0.041 Uiso 1 1 calc R . .
C35 C 0.3987(3) 0.1784(2) 0.2429(2) 0.0313(9) Uani 1 1 d . . .
C36 C 0.3507(3) 0.1927(3) 0.2928(2) 0.0336(9) Uani 1 1 d . . .
H36 H 0.3125 0.1499 0.2964 0.040 Uiso 1 1 calc R . .
C37 C 0.5951(3) 0.2655(3) 0.1959(3) 0.0458(12) Uani 1 1 d . . .
C38 C 0.6682(3) 0.2802(3) 0.2776(3) 0.0560(14) Uani 1 1 d . . .
H38A H 0.7141 0.3182 0.2753 0.084 Uiso 1 1 calc R . .
H38B H 0.6930 0.2285 0.2950 0.084 Uiso 1 1 calc R . .
H38C H 0.6433 0.3031 0.3138 0.084 Uiso 1 1 calc R . .
C39 C 0.5588(4) 0.3471(3) 0.1658(3) 0.0564(14) Uani 1 1 d . . .
H39A H 0.5173 0.3380 0.1125 0.085 Uiso 1 1 calc R . .
H39B H 0.6070 0.3849 0.1677 0.085 Uiso 1 1 calc R . .
H39C H 0.5291 0.3703 0.1981 0.085 Uiso 1 1 calc R . .
C40 C 0.6376(4) 0.2279(3) 0.1416(4) 0.0664(16) Uani 1 1 d . . .
H40A H 0.5947 0.2222 0.0887 0.100 Uiso 1 1 calc R . .
H40B H 0.6573 0.1743 0.1580 0.100 Uiso 1 1 calc R . .
H40C H 0.6876 0.2633 0.1438 0.100 Uiso 1 1 calc R . .
C41 C 0.3860(4) 0.0149(3) 0.0809(3) 0.0604(15) Uani 1 1 d . . .
C42 C 0.3541(5) 0.0483(4) -0.0009(3) 0.089(2) Uani 1 1 d . . .
H42A H 0.3055 0.0830 -0.0068 0.133 Uiso 1 1 calc R . .
H42B H 0.3346 0.0028 -0.0402 0.133 Uiso 1 1 calc R . .
H42C H 0.4022 0.0802 -0.0070 0.133 Uiso 1 1 calc R . .
C43 C 0.4647(5) -0.0392(4) 0.0909(5) 0.095(2) Uani 1 1 d . . .
H43A H 0.5112 -0.0075 0.0822 0.143 Uiso 1 1 calc R . .
H43B H 0.4453 -0.0865 0.0536 0.143 Uiso 1 1 calc R . .
H43C H 0.4868 -0.0576 0.1433 0.143 Uiso 1 1 calc R . .
C44 C 0.3094(5) -0.0374(4) 0.0870(4) 0.080(2) Uani 1 1 d . . .
H44A H 0.3270 -0.0576 0.1385 0.120 Uiso 1 1 calc R . .
H44B H 0.2936 -0.0834 0.0482 0.120 Uiso 1 1 calc R . .
H44C H 0.2591 -0.0043 0.0780 0.120 Uiso 1 1 calc R . .
C45 C 0.3663(3) 0.4426(3) 0.3688(3) 0.0465(12) Uani 1 1 d . . .
H45A H 0.3570 0.4939 0.3437 0.070 Uiso 1 1 calc R . .
H45B H 0.4044 0.4531 0.4230 0.070 Uiso 1 1 calc R . .
H45C H 0.3101 0.4175 0.3654 0.070 Uiso 1 1 calc R . .
C46 C 0.5843(3) 0.1053(3) 0.3985(3) 0.0436(11) Uani 1 1 d . . .
H46A H 0.5540 0.0708 0.3503 0.052 Uiso 1 1 calc R . .
H46B H 0.5962 0.1605 0.3849 0.052 Uiso 1 1 calc R . .
C47 C 0.5292(3) 0.1088(3) 0.4468(3) 0.0478(12) Uani 1 1 d . . .
H47A H 0.4744 0.1347 0.4194 0.057 Uiso 1 1 calc R . .
H47B H 0.5144 0.0532 0.4576 0.057 Uiso 1 1 calc R . .
C48 C 0.8042(3) 0.0248(3) 0.4567(2) 0.0383(10) Uani 1 1 d . . .
C49 C 0.8633(3) 0.0007(3) 0.4226(3) 0.0462(12) Uani 1 1 d . . .
H49 H 0.9193 -0.0144 0.4545 0.055 Uiso 1 1 calc R . .
C50 C 0.8413(4) -0.0017(3) 0.3427(3) 0.0572(14) Uani 1 1 d . . .
H50 H 0.8817 -0.0189 0.3206 0.069 Uiso 1 1 calc R . .
C51 C 0.7593(4) 0.0216(3) 0.2959(3) 0.0594(14) Uani 1 1 d . . .
H51 H 0.7439 0.0201 0.2417 0.071 Uiso 1 1 calc R . .
C52 C 0.6998(3) 0.0471(3) 0.3284(3) 0.0491(12) Uani 1 1 d . . .
H52 H 0.6444 0.0635 0.2963 0.059 Uiso 1 1 calc R . .
C53 C 0.7218(3) 0.0484(3) 0.4078(3) 0.0393(10) Uani 1 1 d . . .
C54 C 0.6212(3) 0.1736(3) 0.6504(3) 0.0423(11) Uani 1 1 d . . .
C55 C 0.6047(4) 0.1777(4) 0.7183(3) 0.0627(15) Uani 1 1 d . . .
H55 H 0.6502 0.1940 0.7661 0.075 Uiso 1 1 calc R . .
C56 C 0.5203(4) 0.1575(4) 0.7153(4) 0.0768(18) Uani 1 1 d . . .
H56 H 0.5082 0.1604 0.7612 0.092 Uiso 1 1 calc R . .
C57 C 0.4536(4) 0.1329(4) 0.6446(4) 0.0684(16) Uani 1 1 d . . .
H57 H 0.3969 0.1176 0.6433 0.082 Uiso 1 1 calc R . .
C58 C 0.4692(3) 0.1305(3) 0.5765(3) 0.0513(13) Uani 1 1 d . . .
H58 H 0.4237 0.1148 0.5285 0.062 Uiso 1 1 calc R . .
C59 C 0.5539(3) 0.1517(3) 0.5803(3) 0.0405(11) Uani 1 1 d . . .
C60 C 0.9129(3) 0.0462(3) 0.7133(2) 0.0362(10) Uani 1 1 d . . .
C61 C 0.9617(3) 0.0459(3) 0.7952(2) 0.0378(10) Uani 1 1 d . . .
C62 C 1.0113(3) -0.0215(3) 0.8211(3) 0.0431(11) Uani 1 1 d . . .
H62 H 1.0419 -0.0228 0.8750 0.052 Uiso 1 1 calc R . .
C63 C 1.0193(3) -0.0875(3) 0.7733(2) 0.0361(10) Uani 1 1 d . . .
C64 C 0.9745(3) -0.0844(3) 0.6944(2) 0.0371(10) Uani 1 1 d . . .
H64 H 0.9792 -0.1272 0.6604 0.044 Uiso 1 1 calc R . .
C65 C 0.9214(3) -0.0185(3) 0.6628(2) 0.0367(10) Uani 1 1 d . . .
C66 C 0.8810(3) -0.0199(3) 0.5796(2) 0.0371(10) Uani 1 1 d . . .
H66 H 0.8961 -0.0621 0.5513 0.045 Uiso 1 1 calc R . .
C67 C 0.9541(4) 0.1157(3) 0.8505(3) 0.0559(14) Uani 1 1 d . . .
C68 C 0.8596(5) 0.1171(4) 0.8457(4) 0.089(2) Uani 1 1 d . . .
H68A H 0.8219 0.1292 0.7936 0.133 Uiso 1 1 calc R . .
H68B H 0.8556 0.1590 0.8831 0.133 Uiso 1 1 calc R . .
H68C H 0.8409 0.0639 0.8572 0.133 Uiso 1 1 calc R . .
C69 C 0.9842(4) 0.1980(3) 0.8296(3) 0.0742(18) Uani 1 1 d . . .
H69A H 1.0460 0.1976 0.8367 0.111 Uiso 1 1 calc R . .
H69B H 0.9763 0.2420 0.8632 0.111 Uiso 1 1 calc R . .
H69C H 0.9495 0.2067 0.7758 0.111 Uiso 1 1 calc R . .
C70 C 1.0146(5) 0.1043(4) 0.9360(3) 0.089(2) Uani 1 1 d . . .
H70A H 0.9930 0.0563 0.9539 0.134 Uiso 1 1 calc R . .
H70B H 1.0142 0.1524 0.9687 0.134 Uiso 1 1 calc R . .
H70C H 1.0742 0.0971 0.9387 0.134 Uiso 1 1 calc R . .
C71 C 1.0732(3) -0.1597(3) 0.8093(3) 0.0407(11) Uani 1 1 d . . .
C72 C 1.1613(3) -0.1281(3) 0.8736(3) 0.0599(14) Uani 1 1 d . . .
H72A H 1.1923 -0.0900 0.8526 0.090 Uiso 1 1 calc R . .
H72B H 1.1971 -0.1740 0.8926 0.090 Uiso 1 1 calc R . .
H72C H 1.1497 -0.1002 0.9161 0.090 Uiso 1 1 calc R . .
C73 C 1.0195(4) -0.2109(4) 0.8454(4) 0.0713(17) Uani 1 1 d . . .
H73A H 1.0116 -0.1781 0.8873 0.107 Uiso 1 1 calc R . .
H73B H 1.0506 -0.2590 0.8658 0.107 Uiso 1 1 calc R . .
H73C H 0.9623 -0.2279 0.8059 0.107 Uiso 1 1 calc R . .
C74 C 1.0934(4) -0.2128(3) 0.7499(3) 0.0598(14) Uani 1 1 d . . .
H74A H 1.0388 -0.2335 0.7089 0.090 Uiso 1 1 calc R . .
H74B H 1.1261 -0.2585 0.7747 0.090 Uiso 1 1 calc R . .
H74C H 1.1285 -0.1806 0.7279 0.090 Uiso 1 1 calc R . .
C75 C 0.8417(3) 0.2641(2) 0.5978(2) 0.0364(10) Uani 1 1 d . . .
C76 C 0.9086(3) 0.3072(3) 0.5796(3) 0.0384(10) Uani 1 1 d . . .
C77 C 0.9469(3) 0.3793(3) 0.6236(3) 0.0458(12) Uani 1 1 d . . .
H77 H 0.9923 0.4066 0.6126 0.055 Uiso 1 1 calc R . .
C78 C 0.9235(3) 0.4152(3) 0.6835(3) 0.0467(12) Uani 1 1 d . B .
C79 C 0.8568(3) 0.3746(3) 0.6986(3) 0.0456(12) Uani 1 1 d . . .
H79 H 0.8377 0.3970 0.7370 0.055 Uiso 1 1 calc R . .
C80 C 0.8164(3) 0.2992(3) 0.6568(2) 0.0360(10) Uani 1 1 d . . .
C81 C 0.7425(3) 0.2653(3) 0.6715(3) 0.0410(11) Uani 1 1 d . . .
H81 H 0.7188 0.2981 0.7013 0.049 Uiso 1 1 calc R . .
C82 C 0.9388(3) 0.2734(3) 0.5154(3) 0.0505(12) Uani 1 1 d . . .
C83 C 1.0063(4) 0.3344(4) 0.5024(4) 0.0776(19) Uani 1 1 d . . .
H83A H 1.0600 0.3399 0.5485 0.116 Uiso 1 1 calc R . .
H83B H 0.9816 0.3875 0.4925 0.116 Uiso 1 1 calc R . .
H83C H 1.0197 0.3140 0.4581 0.116 Uiso 1 1 calc R . .
C84 C 0.8599(4) 0.2603(4) 0.4387(3) 0.0650(15) Uani 1 1 d . . .
H84A H 0.8786 0.2362 0.3988 0.098 Uiso 1 1 calc R . .
H84B H 0.8355 0.3126 0.4232 0.098 Uiso 1 1 calc R . .
H84C H 0.8153 0.2237 0.4452 0.098 Uiso 1 1 calc R . .
C85 C 0.9835(4) 0.1930(3) 0.5373(4) 0.0709(17) Uani 1 1 d . . .
H85A H 0.9453 0.1556 0.5515 0.106 Uiso 1 1 calc R . .
H85B H 1.0389 0.2041 0.5811 0.106 Uiso 1 1 calc R . .
H85C H 0.9947 0.1685 0.4933 0.106 Uiso 1 1 calc R . .
C86 C 0.9691(4) 0.4963(3) 0.7274(3) 0.0654(16) Uani 1 1 d D . .
C87 C 0.9813(12) 0.4955(9) 0.8148(8) 0.105(3) Uani 0.50 1 d PD B 1
H87A H 0.9248 0.4824 0.8189 0.158 Uiso 0.50 1 calc PR B 1
H87B H 1.0047 0.5491 0.8408 0.158 Uiso 0.50 1 calc PR B 1
H87C H 1.0220 0.4545 0.8390 0.158 Uiso 0.50 1 calc PR B 1
C88 C 0.9081(10) 0.5668(8) 0.6947(10) 0.105(3) Uani 0.50 1 d PD B 1
H88A H 0.8508 0.5543 0.6975 0.158 Uiso 0.50 1 calc PR B 1
H88B H 0.9012 0.5723 0.6409 0.158 Uiso 0.50 1 calc PR B 1
H88C H 0.9341 0.6178 0.7252 0.158 Uiso 0.50 1 calc PR B 1
C89 C 1.0541(10) 0.5231(9) 0.7179(10) 0.105(3) Uani 0.50 1 d PD B 1
H89A H 1.0773 0.5751 0.7474 0.158 Uiso 0.50 1 calc PR B 1
H89B H 1.0427 0.5292 0.6633 0.158 Uiso 0.50 1 calc PR B 1
H89C H 1.0967 0.4820 0.7369 0.158 Uiso 0.50 1 calc PR B 1
C87A C 0.9369(12) 0.5221(9) 0.7944(9) 0.105(3) Uani 0.50 1 d PD B 2
H87D H 0.9676 0.5736 0.8206 0.158 Uiso 0.50 1 calc PR B 2
H87E H 0.9492 0.4800 0.8313 0.158 Uiso 0.50 1 calc PR B 2
H87F H 0.8740 0.5288 0.7728 0.158 Uiso 0.50 1 calc PR B 2
C88A C 0.9475(12) 0.5616(8) 0.6678(9) 0.105(3) Uani 0.50 1 d PD B 2
H88D H 0.9757 0.6141 0.6934 0.158 Uiso 0.50 1 calc PR B 2
H88E H 0.8842 0.5658 0.6453 0.158 Uiso 0.50 1 calc PR B 2
H88F H 0.9690 0.5461 0.6270 0.158 Uiso 0.50 1 calc PR B 2
C89A C 1.0688(9) 0.4892(9) 0.7604(10) 0.105(3) Uani 0.50 1 d PD B 2
H89D H 1.0976 0.5408 0.7880 0.158 Uiso 0.50 1 calc PR B 2
H89E H 1.0890 0.4765 0.7182 0.158 Uiso 0.50 1 calc PR B 2
H89F H 1.0832 0.4458 0.7961 0.158 Uiso 0.50 1 calc PR B 2
C90 C 0.6921(3) 0.0112(3) 0.6084(3) 0.0437(11) Uani 1 1 d . . .
H90A H 0.7209 -0.0392 0.6064 0.066 Uiso 1 1 calc R . .
H90B H 0.6352 0.0086 0.5660 0.066 Uiso 1 1 calc R . .
H90C H 0.6841 0.0180 0.6577 0.066 Uiso 1 1 calc R . .
O9 O 0.7839(13) 0.7215(11) 0.2862(10) 0.200(5) Uiso 0.50 1 d PD C -1
C91 C 0.7046(15) 0.7592(17) 0.2707(14) 0.200(5) Uiso 0.50 1 d PD C -1
H91A H 0.7110 0.8018 0.3120 0.240 Uiso 0.50 1 calc PR C -1
H91B H 0.6579 0.7186 0.2688 0.240 Uiso 0.50 1 calc PR C -1
C92 C 0.6805(13) 0.7971(16) 0.1930(14) 0.200(5) Uiso 0.50 1 d PD C -1
H92A H 0.6539 0.8497 0.1939 0.240 Uiso 0.50 1 calc PR C -1
H92B H 0.6397 0.7602 0.1506 0.240 Uiso 0.50 1 calc PR C -1
C93 C 0.7696(16) 0.8088(15) 0.1849(13) 0.200(5) Uiso 0.50 1 d PD C -1
H93A H 0.7943 0.8654 0.2009 0.240 Uiso 0.50 1 calc PR C -1
H93B H 0.7643 0.7959 0.1310 0.240 Uiso 0.50 1 calc PR C -1
C94 C 0.8274(13) 0.7483(17) 0.2394(15) 0.200(5) Uiso 0.50 1 d PD C -1
H94A H 0.8373 0.7016 0.2089 0.240 Uiso 0.50 1 calc PR C -1
H94B H 0.8848 0.7755 0.2715 0.240 Uiso 0.50 1 calc PR C -1
C95 C 0.5468(16) 0.5064(18) 0.0070(17) 0.198(6) Uiso 0.50 1 d PD . .
C96 C 0.5695(19) 0.5746(17) 0.0752(16) 0.198(6) Uiso 0.50 1 d PD . .
C97 C 0.6682(19) 0.5736(18) 0.1161(17) 0.198(6) Uiso 0.50 1 d PD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.803(3) . ?
Al1 O4 1.821(3) . ?
Al1 C45 1.996(5) . ?
Al1 N1 2.084(4) . ?
Al1 N2 2.101(4) . ?
Al2 O7 1.794(3) . ?
Al2 O8 1.817(3) . ?
Al2 C90 1.997(4) . ?
Al2 N4 2.094(4) . ?
Al2 N3 2.095(4) . ?
N1 C21 1.302(5) . ?
N1 C3 1.420(6) . ?
N2 C36 1.300(5) . ?
N2 C9 1.430(5) . ?
N3 C66 1.296(5) . ?
N3 C48 1.431(5) . ?
N4 C81 1.296(5) . ?
N4 C54 1.436(6) . ?
O1 C8 1.359(5) . ?
O1 C1 1.434(5) . ?
O2 C14 1.372(5) . ?
O2 C2 1.420(5) . ?
O3 C15 1.315(5) . ?
O4 C30 1.330(5) . ?
O5 C53 1.370(5) . ?
O5 C46 1.450(5) . ?
O6 C59 1.372(5) . ?
O6 C47 1.421(5) . ?
O7 C60 1.314(5) . ?
O8 C75 1.335(5) . ?
C1 C2 1.496(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.381(7) . ?
C3 C8 1.409(6) . ?
C4 C5 1.393(7) . ?
C4 H4 0.9400 . ?
C5 C6 1.383(8) . ?
C5 H5 0.9400 . ?
C6 C7 1.383(7) . ?
C6 H6 0.9400 . ?
C7 C8 1.389(6) . ?
C7 H7 0.9400 . ?
C9 C10 1.368(6) . ?
C9 C14 1.403(6) . ?
C10 C11 1.400(7) . ?
C10 H10 0.9400 . ?
C11 C12 1.382(8) . ?
C11 H11 0.9400 . ?
C12 C13 1.391(7) . ?
C12 H12 0.9400 . ?
C13 C14 1.375(6) . ?
C13 H13 0.9400 . ?
C15 C20 1.414(6) . ?
C15 C16 1.423(6) . ?
C16 C17 1.386(6) . ?
C16 C22 1.534(7) . ?
C17 C18 1.417(7) . ?
C17 H17 0.9400 . ?
C18 C19 1.360(7) . ?
C18 C26 1.518(7) . ?
C19 C20 1.421(6) . ?
C19 H19 0.9400 . ?
C20 C21 1.429(6) . ?
C21 H21 0.9400 . ?
C22 C25 1.525(8) . ?
C22 C24 1.529(8) . ?
C22 C23 1.551(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 C28 1.471(14) . ?
C26 C29A 1.484(13) . ?
C26 C27 1.512(8) . ?
C26 C29 1.616(14) . ?
C26 C28A 1.632(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C28A H28D 0.9700 . ?
C28A H28E 0.9700 . ?
C28A H28F 0.9700 . ?
C29A H29D 0.9700 . ?
C29A H29E 0.9700 . ?
C29A H29F 0.9700 . ?
C30 C35 1.408(6) . ?
C30 C31 1.431(6) . ?
C31 C32 1.378(6) . ?
C31 C37 1.544(6) . ?
C32 C33 1.418(6) . ?
C32 H32 0.9400 . ?
C33 C34 1.368(6) . ?
C33 C41 1.521(7) . ?
C34 C35 1.409(6) . ?
C34 H34 0.9400 . ?
C35 C36 1.432(6) . ?
C36 H36 0.9400 . ?
C37 C39 1.529(7) . ?
C37 C40 1.534(7) . ?
C37 C38 1.543(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 C44 1.528(8) . ?
C41 C42 1.547(8) . ?
C41 C43 1.550(9) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 C47 1.485(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C49 1.392(6) . ?
C48 C53 1.401(6) . ?
C49 C50 1.387(6) . ?
C49 H49 0.9400 . ?
C50 C51 1.382(7) . ?
C50 H50 0.9400 . ?
C51 C52 1.385(7) . ?
C51 H51 0.9400 . ?
C52 C53 1.379(6) . ?
C52 H52 0.9400 . ?
C54 C59 1.376(6) . ?
C54 C55 1.379(7) . ?
C55 C56 1.385(8) . ?
C55 H55 0.9400 . ?
C56 C57 1.388(8) . ?
C56 H56 0.9400 . ?
C57 C58 1.374(8) . ?
C57 H57 0.9400 . ?
C58 C59 1.389(7) . ?
C58 H58 0.9400 . ?
C60 C65 1.422(6) . ?
C60 C61 1.432(6) . ?
C61 C62 1.393(6) . ?
C61 C67 1.532(6) . ?
C62 C63 1.401(6) . ?
C62 H62 0.9400 . ?
C63 C64 1.377(6) . ?
C63 C71 1.532(6) . ?
C64 C65 1.421(6) . ?
C64 H64 0.9400 . ?
C65 C66 1.433(6) . ?
C66 H66 0.9400 . ?
C67 C68 1.513(8) . ?
C67 C69 1.531(7) . ?
C67 C70 1.553(7) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C74 1.504(7) . ?
C71 C73 1.532(7) . ?
C71 C72 1.541(7) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 C80 1.406(6) . ?
C75 C76 1.429(6) . ?
C76 C77 1.383(6) . ?
C76 C82 1.532(7) . ?
C77 C78 1.408(7) . ?
C77 H77 0.9400 . ?
C78 C79 1.376(7) . ?
C78 C86 1.530(7) . ?
C79 C80 1.419(6) . ?
C79 H79 0.9400 . ?
C80 C81 1.429(6) . ?
C81 H81 0.9400 . ?
C82 C84 1.526(7) . ?
C82 C85 1.528(7) . ?
C82 C83 1.550(7) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C85 H85C 0.9700 . ?
C86 C89 1.514(14) . ?
C86 C89A 1.528(14) . ?
C86 C88A 1.531(14) . ?
C86 C88 1.551(14) . ?
C86 C87 1.555(14) . ?
C86 C87A 1.559(14) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C87A H87D 0.9700 . ?
C87A H87E 0.9700 . ?
C87A H87F 0.9700 . ?
C88A H88D 0.9700 . ?
C88A H88E 0.9700 . ?
C88A H88F 0.9700 . ?
C89A H89D 0.9700 . ?
C89A H89E 0.9700 . ?
C89A H89F 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
O9 C94 1.384(15) . ?
O9 C91 1.397(15) . ?
C91 C92 1.517(16) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C92 C93 1.524(16) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C93 C94 1.538(16) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C95 C95 1.46(5) 2_665 ?
C95 C96 1.567(18) . ?
C96 C97 1.510(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al1 O4 95.06(14) . . ?
O3 Al1 C45 103.29(18) . . ?
O4 Al1 C45 161.65(18) . . ?
O3 Al1 N1 89.81(14) . . ?
O4 Al1 N1 88.39(14) . . ?
C45 Al1 N1 91.46(18) . . ?
O3 Al1 N2 95.09(14) . . ?
O4 Al1 N2 85.01(13) . . ?
C45 Al1 N2 93.43(17) . . ?
N1 Al1 N2 172.10(15) . . ?
O7 Al2 O8 96.64(14) . . ?
O7 Al2 C90 102.92(17) . . ?
O8 Al2 C90 160.43(18) . . ?
O7 Al2 N4 93.66(14) . . ?
O8 Al2 N4 85.27(14) . . ?
C90 Al2 N4 93.75(17) . . ?
O7 Al2 N3 90.32(14) . . ?
O8 Al2 N3 88.26(14) . . ?
C90 Al2 N3 91.25(17) . . ?
N4 Al2 N3 172.75(15) . . ?
C21 N1 C3 117.9(4) . . ?
C21 N1 Al1 117.3(3) . . ?
C3 N1 Al1 124.7(3) . . ?
C36 N2 C9 117.5(4) . . ?
C36 N2 Al1 120.9(3) . . ?
C9 N2 Al1 121.6(3) . . ?
C66 N3 C48 117.4(4) . . ?
C66 N3 Al2 117.2(3) . . ?
C48 N3 Al2 125.1(3) . . ?
C81 N4 C54 117.5(4) . . ?
C81 N4 Al2 121.1(3) . . ?
C54 N4 Al2 121.4(3) . . ?
C8 O1 C1 118.4(3) . . ?
C14 O2 C2 120.7(4) . . ?
C15 O3 Al1 128.4(3) . . ?
C30 O4 Al1 123.7(3) . . ?
C53 O5 C46 117.9(3) . . ?
C59 O6 C47 119.7(4) . . ?
C60 O7 Al2 128.3(3) . . ?
C75 O8 Al2 125.7(3) . . ?
O1 C1 C2 106.6(4) . . ?
O1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
O2 C2 C1 106.3(4) . . ?
O2 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
O2 C2 H2B 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C8 118.4(4) . . ?
C4 C3 N1 123.0(4) . . ?
C8 C3 N1 118.4(4) . . ?
C3 C4 C5 121.3(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
O1 C8 C7 124.3(4) . . ?
O1 C8 C3 115.0(4) . . ?
C7 C8 C3 120.7(4) . . ?
C10 C9 C14 120.0(4) . . ?
C10 C9 N2 124.9(4) . . ?
C14 C9 N2 115.1(4) . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.5(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O2 C14 C13 125.7(4) . . ?
O2 C14 C9 113.2(4) . . ?
C13 C14 C9 121.0(4) . . ?
O3 C15 C20 121.2(4) . . ?
O3 C15 C16 119.5(4) . . ?
C20 C15 C16 119.2(4) . . ?
C17 C16 C15 117.4(4) . . ?
C17 C16 C22 122.1(4) . . ?
C15 C16 C22 120.4(4) . . ?
C16 C17 C18 124.7(5) . . ?
C16 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
C19 C18 C17 116.5(4) . . ?
C19 C18 C26 125.2(5) . . ?
C17 C18 C26 118.3(5) . . ?
C18 C19 C20 122.4(5) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C15 C20 C19 119.6(4) . . ?
C15 C20 C21 122.6(4) . . ?
C19 C20 C21 117.4(4) . . ?
N1 C21 C20 126.9(4) . . ?
N1 C21 H21 116.5 . . ?
C20 C21 H21 116.5 . . ?
C25 C22 C24 110.1(5) . . ?
C25 C22 C16 109.3(4) . . ?
C24 C22 C16 111.5(5) . . ?
C25 C22 C23 107.3(5) . . ?
C24 C22 C23 107.8(5) . . ?
C16 C22 C23 110.8(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C29A 79.3(9) . . ?
C28 C26 C27 118.0(7) . . ?
C29A C26 C27 118.4(8) . . ?
C28 C26 C18 113.5(7) . . ?
C29A C26 C18 114.1(7) . . ?
C27 C26 C18 110.5(5) . . ?
C28 C26 C29 108.9(8) . . ?
C29A C26 C29 30.5(7) . . ?
C27 C26 C29 96.9(7) . . ?
C18 C26 C29 107.2(6) . . ?
C28 C26 C28A 27.2(6) . . ?
C29A C26 C28A 106.2(8) . . ?
C27 C26 C28A 101.0(7) . . ?
C18 C26 C28A 104.6(6) . . ?
C29 C26 C28A 134.8(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C28A H28D 109.5 . . ?
C26 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C26 C29A H29D 109.5 . . ?
C26 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C26 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O4 C30 C35 121.2(4) . . ?
O4 C30 C31 121.2(4) . . ?
C35 C30 C31 117.6(4) . . ?
C32 C31 C30 117.7(4) . . ?
C32 C31 C37 120.7(4) . . ?
C30 C31 C37 121.4(4) . . ?
C31 C32 C33 125.6(4) . . ?
C31 C32 H32 117.2 . . ?
C33 C32 H32 117.2 . . ?
C34 C33 C32 115.5(4) . . ?
C34 C33 C41 124.9(4) . . ?
C32 C33 C41 119.6(4) . . ?
C33 C34 C35 121.9(4) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C30 C35 C34 121.7(4) . . ?
C30 C35 C36 121.4(4) . . ?
C34 C35 C36 116.8(4) . . ?
N2 C36 C35 123.9(4) . . ?
N2 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C39 C37 C40 108.6(4) . . ?
C39 C37 C38 110.1(4) . . ?
C40 C37 C38 107.2(4) . . ?
C39 C37 C31 108.5(4) . . ?
C40 C37 C31 111.8(4) . . ?
C38 C37 C31 110.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C33 C41 C44 111.3(4) . . ?
C33 C41 C42 109.2(4) . . ?
C44 C41 C42 107.8(5) . . ?
C33 C41 C43 109.7(5) . . ?
C44 C41 C43 109.4(5) . . ?
C42 C41 C43 109.5(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Al1 C45 H45A 109.5 . . ?
Al1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Al1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 C47 107.0(3) . . ?
O5 C46 H46A 110.3 . . ?
C47 C46 H46A 110.3 . . ?
O5 C46 H46B 110.3 . . ?
C47 C46 H46B 110.3 . . ?
H46A C46 H46B 108.6 . . ?
O6 C47 C46 107.5(4) . . ?
O6 C47 H47A 110.2 . . ?
C46 C47 H47A 110.2 . . ?
O6 C47 H47B 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C49 C48 C53 117.9(4) . . ?
C49 C48 N3 122.9(4) . . ?
C53 C48 N3 119.1(4) . . ?
C50 C49 C48 121.5(5) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C51 C50 C49 119.3(5) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 120.4(5) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 120.0(5) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
O5 C53 C52 123.7(4) . . ?
O5 C53 C48 115.4(4) . . ?
C52 C53 C48 120.9(4) . . ?
C59 C54 C55 120.1(5) . . ?
C59 C54 N4 115.6(4) . . ?
C55 C54 N4 124.3(5) . . ?
C54 C55 C56 119.3(5) . . ?
C54 C55 H55 120.4 . . ?
C56 C55 H55 120.4 . . ?
C55 C56 C57 120.1(6) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 120.9(5) . . ?
C58 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
C57 C58 C59 118.3(5) . . ?
C57 C58 H58 120.8 . . ?
C59 C58 H58 120.8 . . ?
O6 C59 C54 113.5(4) . . ?
O6 C59 C58 125.2(4) . . ?
C54 C59 C58 121.3(5) . . ?
O7 C60 C65 120.8(4) . . ?
O7 C60 C61 120.0(4) . . ?
C65 C60 C61 119.1(4) . . ?
C62 C61 C60 117.0(4) . . ?
C62 C61 C67 123.0(4) . . ?
C60 C61 C67 119.9(4) . . ?
C61 C62 C63 125.3(4) . . ?
C61 C62 H62 117.3 . . ?
C63 C62 H62 117.3 . . ?
C64 C63 C62 116.6(4) . . ?
C64 C63 C71 123.1(4) . . ?
C62 C63 C71 120.2(4) . . ?
C63 C64 C65 122.0(4) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C64 C65 C60 119.8(4) . . ?
C64 C65 C66 117.2(4) . . ?
C60 C65 C66 123.0(4) . . ?
N3 C66 C65 127.3(4) . . ?
N3 C66 H66 116.4 . . ?
C65 C66 H66 116.4 . . ?
C68 C67 C69 110.5(5) . . ?
C68 C67 C61 109.5(5) . . ?
C69 C67 C61 110.2(4) . . ?
C68 C67 C70 108.8(5) . . ?
C69 C67 C70 106.7(5) . . ?
C61 C67 C70 111.1(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C74 C71 C73 109.6(4) . . ?
C74 C71 C63 112.1(4) . . ?
C73 C71 C63 107.7(4) . . ?
C74 C71 C72 108.2(4) . . ?
C73 C71 C72 109.0(4) . . ?
C63 C71 C72 110.2(4) . . ?
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 . . ?
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 . . ?
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 . . ?
O8 C75 C80 121.3(4) . . ?
O8 C75 C76 120.5(4) . . ?
C80 C75 C76 118.2(4) . . ?
C77 C76 C75 117.5(4) . . ?
C77 C76 C82 121.3(4) . . ?
C75 C76 C82 121.2(4) . . ?
C76 C77 C78 125.4(4) . . ?
C76 C77 H77 117.3 . . ?
C78 C77 H77 117.3 . . ?
C79 C78 C77 116.5(4) . . ?
C79 C78 C86 122.5(5) . . ?
C77 C78 C86 121.0(5) . . ?
C78 C79 C80 120.8(4) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C75 C80 C79 121.5(4) . . ?
C75 C80 C81 121.3(4) . . ?
C79 C80 C81 116.8(4) . . ?
N4 C81 C80 124.2(4) . . ?
N4 C81 H81 117.9 . . ?
C80 C81 H81 117.9 . . ?
C84 C82 C85 110.5(4) . . ?
C84 C82 C76 109.7(4) . . ?
C85 C82 C76 110.5(4) . . ?
C84 C82 C83 107.3(5) . . ?
C85 C82 C83 107.5(5) . . ?
C76 C82 C83 111.3(4) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C89 C86 C89A 36.3(8) . . ?
C89 C86 C78 115.9(7) . . ?
C89A C86 C78 109.6(7) . . ?
C89 C86 C88A 72.6(10) . . ?
C89A C86 C88A 108.5(10) . . ?
C78 C86 C88A 106.8(7) . . ?
C89 C86 C88 103.6(10) . . ?
C89A C86 C88 134.5(9) . . ?
C78 C86 C88 108.9(7) . . ?
C88A C86 C88 36.0(8) . . ?
C89 C86 C87 111.5(10) . . ?
C89A C86 C87 82.4(10) . . ?
C78 C86 C87 110.3(7) . . ?
C88A C86 C87 134.8(9) . . ?
C88 C86 C87 106.0(10) . . ?
C89 C86 C87A 128.5(10) . . ?
C89A C86 C87A 109.8(10) . . ?
C78 C86 C87A 112.4(7) . . ?
C88A C86 C87A 109.7(10) . . ?
C88 C86 C87A 76.3(9) . . ?
C87 C86 C87A 31.1(8) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C87A H87D 109.5 . . ?
C86 C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C86 C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C86 C88A H88D 109.5 . . ?
C86 C88A H88E 109.5 . . ?
H88D C88A H88E 109.5 . . ?
C86 C88A H88F 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C86 C89A H89D 109.5 . . ?
C86 C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C86 C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
Al2 C90 H90A 109.5 . . ?
Al2 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
Al2 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C94 O9 C91 111.3(11) . . ?
O9 C91 C92 108.5(11) . . ?
O9 C91 H91A 110.0 . . ?
C92 C91 H91A 110.0 . . ?
O9 C91 H91B 110.0 . . ?
C92 C91 H91B 110.0 . . ?
H91A C91 H91B 108.4 . . ?
C91 C92 C93 102.4(10) . . ?
C91 C92 H92A 111.3 . . ?
C93 C92 H92A 111.3 . . ?
C91 C92 H92B 111.3 . . ?
C93 C92 H92B 111.3 . . ?
H92A C92 H92B 109.2 . . ?
C92 C93 C94 104.3(10) . . ?
C92 C93 H93A 110.9 . . ?
C94 C93 H93A 110.9 . . ?
C92 C93 H93B 110.9 . . ?
C94 C93 H93B 110.9 . . ?
H93A C93 H93B 108.9 . . ?
O9 C94 C93 107.9(10) . . ?
O9 C94 H94A 110.1 . . ?
C93 C94 H94A 110.1 . . ?
O9 C94 H94B 110.1 . . ?
C93 C94 H94B 110.1 . . ?
H94A C94 H94B 108.4 . . ?
C95 C95 C96 97(3) 2_665 . ?
C97 C96 C95 104(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_g161125a
_database_code_depnum_ccdc_archive 'CCDC 1535596'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C45 H57 Al N2 O4), 7(C4H8O)'
_chemical_formula_sum            'C118 H170 Al2 N4 O15'
_chemical_formula_weight         1938.54

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

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

_cell_length_a                   23.470(2)
_cell_length_b                   14.8888(11)
_cell_length_c                   33.879(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.819(8)
_cell_angle_gamma                90.00
_cell_volume                     11496.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3474
_cell_measurement_theta_min      3.5030
_cell_measurement_theta_max      29.7760

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.7500
_exptl_crystal_size_mid          0.6500
_exptl_crystal_size_min          0.5500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4208
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.46306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26816
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         25.50
_reflns_number_total             10676
_reflns_number_gt                5969
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10676
_refine_ls_number_parameters     590
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.1189
_refine_ls_wR_factor_ref         0.3750
_refine_ls_wR_factor_gt          0.3314
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_restrained_S_all      1.196
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.00388(5) 0.79542(8) 0.06068(4) 0.0400(4) Uani 1 1 d . . .
N1 N -0.06753(15) 0.8529(2) 0.05938(11) 0.0427(9) Uani 1 1 d . . .
N2 N 0.08941(15) 0.7747(2) 0.06756(10) 0.0389(8) Uani 1 1 d . . .
O1 O 0.03020(13) 0.8922(2) 0.11109(9) 0.0498(8) Uani 1 1 d . . .
O2 O 0.03639(13) 0.91930(19) 0.03327(9) 0.0453(8) Uani 1 1 d . . .
O3 O -0.01695(13) 0.74721(19) 0.01162(9) 0.0446(8) Uani 1 1 d . . .
O4 O 0.00080(12) 0.70835(19) 0.09692(9) 0.0440(8) Uani 1 1 d . . .
C1 C 0.0652(2) 0.9660(3) 0.10247(17) 0.0602(13) Uani 1 1 d . . .
H1A H 0.1054 0.9467 0.1052 0.072 Uiso 1 1 calc R . .
H1B H 0.0650 1.0147 0.1215 0.072 Uiso 1 1 calc R . .
C2 C 0.0397(2) 0.9972(3) 0.06004(17) 0.0585(13) Uani 1 1 d . . .
H2A H 0.0009 1.0221 0.0578 0.070 Uiso 1 1 calc R . .
H2B H 0.0643 1.0433 0.0525 0.070 Uiso 1 1 calc R . .
C3 C -0.0215(2) 0.9191(3) 0.12198(15) 0.0550(13) Uani 1 1 d . . .
C4 C -0.0199(3) 0.9632(4) 0.15777(18) 0.0802(18) Uani 1 1 d . . .
H4 H 0.0158 0.9780 0.1753 0.096 Uiso 1 1 calc R . .
C5 C -0.0729(3) 0.9854(6) 0.1674(2) 0.102(2) Uani 1 1 d . . .
H5 H -0.0730 1.0158 0.1914 0.123 Uiso 1 1 calc R . .
C6 C -0.1241(3) 0.9623(5) 0.1414(2) 0.0862(19) Uani 1 1 d . . .
H6 H -0.1593 0.9763 0.1480 0.103 Uiso 1 1 calc R . .
C7 C -0.1254(2) 0.9187(4) 0.10552(17) 0.0633(14) Uani 1 1 d . . .
H7 H -0.1615 0.9043 0.0884 0.076 Uiso 1 1 calc R . .
C8 C -0.0740(2) 0.8954(3) 0.09395(15) 0.0485(11) Uani 1 1 d . . .
C9 C -0.0630(2) 0.7698(3) -0.01970(13) 0.0437(11) Uani 1 1 d . . .
C10 C -0.0611(2) 0.7481(3) -0.06036(14) 0.0493(12) Uani 1 1 d . . .
C11 C -0.1088(2) 0.7752(3) -0.09147(15) 0.0580(13) Uani 1 1 d . . .
H11 H -0.1075 0.7625 -0.1181 0.070 Uiso 1 1 calc R . .
C12 C -0.1580(2) 0.8197(3) -0.08519(14) 0.0486(11) Uani 1 1 d . . .
C13 C -0.15849(19) 0.8363(3) -0.04490(14) 0.0448(11) Uani 1 1 d . . .
H13 H -0.1908 0.8652 -0.0393 0.054 Uiso 1 1 calc R . .
C14 C -0.11255(18) 0.8114(3) -0.01282(13) 0.0416(10) Uani 1 1 d . . .
C15 C -0.12145(18) 0.8254(3) 0.03006(14) 0.0441(11) Uani 1 1 d . . .
H15 H -0.1504 0.8735 0.0287 0.053 Uiso 1 1 calc R . .
C16 C -0.1472(2) 0.7397(4) 0.04382(17) 0.0652(15) Uani 1 1 d . . .
H16A H -0.1238 0.6890 0.0399 0.098 Uiso 1 1 calc R . .
H16B H -0.1867 0.7317 0.0281 0.098 Uiso 1 1 calc R . .
H16C H -0.1472 0.7447 0.0721 0.098 Uiso 1 1 calc R . .
C17 C -0.0105(2) 0.6948(5) -0.07025(15) 0.0748(18) Uani 1 1 d . . .
C18 C -0.0186(3) 0.6780(5) -0.11645(19) 0.102(3) Uani 1 1 d . . .
H18A H -0.0219 0.7345 -0.1304 0.153 Uiso 1 1 calc R . .
H18B H -0.0536 0.6434 -0.1265 0.153 Uiso 1 1 calc R . .
H18C H 0.0147 0.6457 -0.1210 0.153 Uiso 1 1 calc R . .
C19 C 0.0469(3) 0.7472(6) -0.0569(2) 0.105(3) Uani 1 1 d . . .
H19A H 0.0430 0.8042 -0.0705 0.157 Uiso 1 1 calc R . .
H19B H 0.0781 0.7137 -0.0638 0.157 Uiso 1 1 calc R . .
H19C H 0.0557 0.7565 -0.0281 0.157 Uiso 1 1 calc R . .
C20 C -0.0051(4) 0.6021(5) -0.0486(2) 0.126(3) Uani 1 1 d . . .
H20A H 0.0317 0.5749 -0.0495 0.189 Uiso 1 1 calc R . .
H20B H -0.0367 0.5639 -0.0622 0.189 Uiso 1 1 calc R . .
H20C H -0.0068 0.6102 -0.0208 0.189 Uiso 1 1 calc R . .
C21 C -0.2100(2) 0.8428(4) -0.12018(15) 0.0613(14) Uani 1 1 d . . .
C22 C -0.1909(3) 0.8600(6) -0.1597(2) 0.102(3) Uani 1 1 d . . .
H22A H -0.1682 0.8100 -0.1652 0.153 Uiso 1 1 calc R . .
H22B H -0.1676 0.9137 -0.1569 0.153 Uiso 1 1 calc R . .
H22C H -0.2250 0.8672 -0.1816 0.153 Uiso 1 1 calc R . .
C23 C -0.2517(3) 0.7639(5) -0.1279(2) 0.098(2) Uani 1 1 d . . .
H23A H -0.2324 0.7129 -0.1362 0.147 Uiso 1 1 calc R . .
H23B H -0.2856 0.7791 -0.1490 0.147 Uiso 1 1 calc R . .
H23C H -0.2637 0.7496 -0.1035 0.147 Uiso 1 1 calc R . .
C24 C -0.2434(4) 0.9249(6) -0.1104(2) 0.129(4) Uani 1 1 d . . .
H24A H -0.2731 0.9416 -0.1341 0.193 Uiso 1 1 calc R . .
H24B H -0.2166 0.9740 -0.1025 0.193 Uiso 1 1 calc R . .
H24C H -0.2615 0.9107 -0.0886 0.193 Uiso 1 1 calc R . .
C25 C 0.09064(19) 0.8992(3) 0.02417(14) 0.0448(11) Uani 1 1 d . . .
C26 C 0.1127(2) 0.9510(3) -0.00236(15) 0.0527(12) Uani 1 1 d . . .
H26 H 0.0930 1.0022 -0.0140 0.063 Uiso 1 1 calc R . .
C27 C 0.1644(2) 0.9257(3) -0.01129(18) 0.0632(14) Uani 1 1 d . . .
H27 H 0.1799 0.9603 -0.0290 0.076 Uiso 1 1 calc R . .
C28 C 0.1935(2) 0.8495(3) 0.00565(17) 0.0601(14) Uani 1 1 d . . .
H28 H 0.2287 0.8333 -0.0004 0.072 Uiso 1 1 calc R . .
C29 C 0.1702(2) 0.7970(3) 0.03178(16) 0.0537(12) Uani 1 1 d . . .
H29 H 0.1892 0.7444 0.0425 0.064 Uiso 1 1 calc R . .
C30 C 0.11877(19) 0.8228(3) 0.04198(13) 0.0422(10) Uani 1 1 d . . .
C31 C 0.03991(18) 0.6605(3) 0.12252(12) 0.0399(10) Uani 1 1 d . . .
C32 C 0.02344(18) 0.6015(3) 0.15135(13) 0.0440(11) Uani 1 1 d . . .
C33 C 0.0673(2) 0.5545(3) 0.17706(13) 0.0480(11) Uani 1 1 d . . .
H33 H 0.0564 0.5177 0.1962 0.058 Uiso 1 1 calc R . .
C34 C 0.1273(2) 0.5567(3) 0.17721(13) 0.0485(11) Uani 1 1 d . A .
C35 C 0.1423(2) 0.6131(3) 0.14911(13) 0.0474(11) Uani 1 1 d . . .
H35 H 0.1815 0.6175 0.1481 0.057 Uiso 1 1 calc R . .
C36 C 0.10004(19) 0.6643(3) 0.12184(13) 0.0422(10) Uani 1 1 d . . .
C37 C 0.12042(19) 0.7206(3) 0.09431(13) 0.0423(10) Uani 1 1 d . . .
H37 H 0.1604 0.7185 0.0956 0.051 Uiso 1 1 calc R . .
C38 C -0.0415(2) 0.5940(3) 0.15378(15) 0.0524(12) Uani 1 1 d . . .
C39 C -0.0493(3) 0.5287(5) 0.18665(19) 0.0840(19) Uani 1 1 d . . .
H39A H -0.0904 0.5210 0.1852 0.126 Uiso 1 1 calc R . .
H39B H -0.0302 0.5521 0.2129 0.126 Uiso 1 1 calc R . .
H39C H -0.0323 0.4718 0.1826 0.126 Uiso 1 1 calc R . .
C40 C -0.0782(2) 0.5587(4) 0.11361(16) 0.0599(13) Uani 1 1 d . . .
H40A H -0.0688 0.4968 0.1105 0.090 Uiso 1 1 calc R . .
H40B H -0.0699 0.5931 0.0916 0.090 Uiso 1 1 calc R . .
H40C H -0.1191 0.5640 0.1133 0.090 Uiso 1 1 calc R . .
C41 C -0.0630(2) 0.6878(4) 0.16306(19) 0.0709(16) Uani 1 1 d . . .
H41A H -0.0646 0.7267 0.1402 0.106 Uiso 1 1 calc R . .
H41B H -0.0364 0.7123 0.1866 0.106 Uiso 1 1 calc R . .
H41C H -0.1014 0.6828 0.1681 0.106 Uiso 1 1 calc R . .
C42 C 0.1717(2) 0.4997(4) 0.20689(15) 0.0593(14) Uani 1 1 d D . .
C43 C 0.2364(4) 0.5297(9) 0.2081(4) 0.074(2) Uani 0.50 1 d PD A 1
H43A H 0.2634 0.4933 0.2273 0.111 Uiso 0.50 1 calc PR A 1
H43B H 0.2415 0.5916 0.2161 0.111 Uiso 0.50 1 calc PR A 1
H43C H 0.2438 0.5225 0.1816 0.111 Uiso 0.50 1 calc PR A 1
C44 C 0.1628(6) 0.4026(8) 0.1935(4) 0.074(2) Uani 0.50 1 d PD A 1
H44A H 0.1904 0.3654 0.2119 0.111 Uiso 0.50 1 calc PR A 1
H44B H 0.1688 0.3966 0.1666 0.111 Uiso 0.50 1 calc PR A 1
H44C H 0.1236 0.3844 0.1935 0.111 Uiso 0.50 1 calc PR A 1
C45 C 0.1675(7) 0.5104(10) 0.2511(3) 0.074(2) Uani 0.50 1 d PD A 1
H45A H 0.1967 0.4735 0.2684 0.111 Uiso 0.50 1 calc PR A 1
H45B H 0.1293 0.4923 0.2535 0.111 Uiso 0.50 1 calc PR A 1
H45C H 0.1740 0.5721 0.2591 0.111 Uiso 0.50 1 calc PR A 1
C43A C 0.2231(9) 0.4750(17) 0.1887(5) 0.162(6) Uani 0.50 1 d PD A 2
H43D H 0.2509 0.4398 0.2080 0.243 Uiso 0.50 1 calc PR A 2
H43E H 0.2417 0.5288 0.1825 0.243 Uiso 0.50 1 calc PR A 2
H43F H 0.2090 0.4408 0.1643 0.243 Uiso 0.50 1 calc PR A 2
C44A C 0.1455(9) 0.4068(12) 0.2137(6) 0.162(6) Uani 0.50 1 d PD A 2
H44D H 0.1125 0.4152 0.2255 0.243 Uiso 0.50 1 calc PR A 2
H44E H 0.1748 0.3714 0.2317 0.243 Uiso 0.50 1 calc PR A 2
H44F H 0.1329 0.3763 0.1881 0.243 Uiso 0.50 1 calc PR A 2
C45A C 0.1842(12) 0.5430(14) 0.2477(5) 0.162(6) Uani 0.50 1 d PD A 2
H45D H 0.1480 0.5525 0.2557 0.243 Uiso 0.50 1 calc PR A 2
H45E H 0.2033 0.5996 0.2466 0.243 Uiso 0.50 1 calc PR A 2
H45F H 0.2093 0.5047 0.2672 0.243 Uiso 0.50 1 calc PR A 2
O5 O 0.8011(2) 0.4249(3) 0.95236(17) 0.1107(18) Uani 1 1 d . . .
C47 C 0.8481(5) 0.4391(6) 0.9851(3) 0.140(2) Uani 1 1 d . . .
H47A H 0.8455 0.3988 1.0071 0.169 Uiso 1 1 calc R . .
H47B H 0.8845 0.4268 0.9773 0.169 Uiso 1 1 calc R . .
C48 C 0.8478(5) 0.5216(6) 0.9972(3) 0.140(2) Uani 1 1 d . . .
H48A H 0.8875 0.5453 1.0044 0.169 Uiso 1 1 calc R . .
H48B H 0.8315 0.5252 1.0209 0.169 Uiso 1 1 calc R . .
C49 C 0.8092(4) 0.5767(6) 0.9613(3) 0.140(2) Uani 1 1 d . . .
H49A H 0.7749 0.6018 0.9684 0.169 Uiso 1 1 calc R . .
H49B H 0.8315 0.6245 0.9525 0.169 Uiso 1 1 calc R . .
C50 C 0.7938(5) 0.5081(6) 0.9312(3) 0.140(2) Uani 1 1 d . . .
H50A H 0.7535 0.5153 0.9160 0.169 Uiso 1 1 calc R . .
H50B H 0.8191 0.5108 0.9124 0.169 Uiso 1 1 calc R . .
O6 O 0.1195(7) 0.9220(8) 0.2139(5) 0.143(3) Uiso 0.50 1 d PD B 1
C52 C 0.1570(8) 0.8660(13) 0.1981(6) 0.143(3) Uiso 0.50 1 d PD B 1
H52A H 0.1905 0.8998 0.1941 0.171 Uiso 0.50 1 calc PR B 1
H52B H 0.1363 0.8411 0.1722 0.171 Uiso 0.50 1 calc PR B 1
C53 C 0.1776(7) 0.7887(12) 0.2301(7) 0.143(3) Uiso 0.50 1 d PD B 1
H53A H 0.2080 0.8086 0.2532 0.171 Uiso 0.50 1 calc PR B 1
H53B H 0.1909 0.7360 0.2180 0.171 Uiso 0.50 1 calc PR B 1
C54 C 0.1171(9) 0.7725(11) 0.2416(7) 0.143(3) Uiso 0.50 1 d PD B 1
H54A H 0.0978 0.7195 0.2280 0.171 Uiso 0.50 1 calc PR B 1
H54B H 0.1230 0.7644 0.2707 0.171 Uiso 0.50 1 calc PR B 1
C55 C 0.0810(7) 0.8545(12) 0.2279(7) 0.143(3) Uiso 0.50 1 d PD B 1
H55A H 0.0664 0.8790 0.2501 0.171 Uiso 0.50 1 calc PR B 1
H55B H 0.0477 0.8395 0.2058 0.171 Uiso 0.50 1 calc PR B 1
O6A O 0.1456(10) 0.9174(14) 0.2099(6) 0.204(5) Uiso 0.50 1 d PD C 2
C52A C 0.1839(11) 0.8462(18) 0.2242(9) 0.204(5) Uiso 0.50 1 d PD C 2
H52C H 0.2219 0.8689 0.2384 0.245 Uiso 0.50 1 calc PR C 2
H52D H 0.1889 0.8092 0.2017 0.245 Uiso 0.50 1 calc PR C 2
C53A C 0.1558(13) 0.7896(15) 0.2539(9) 0.204(5) Uiso 0.50 1 d PD C 2
H53C H 0.1426 0.7316 0.2422 0.245 Uiso 0.50 1 calc PR C 2
H53D H 0.1837 0.7805 0.2797 0.245 Uiso 0.50 1 calc PR C 2
C54A C 0.1039(11) 0.8465(18) 0.2591(8) 0.204(5) Uiso 0.50 1 d PD C 2
H54C H 0.0671 0.8213 0.2438 0.245 Uiso 0.50 1 calc PR C 2
H54D H 0.1030 0.8505 0.2875 0.245 Uiso 0.50 1 calc PR C 2
C55A C 0.1146(11) 0.9386(15) 0.2425(9) 0.204(5) Uiso 0.50 1 d PD C 2
H55C H 0.0778 0.9695 0.2314 0.245 Uiso 0.50 1 calc PR C 2
H55D H 0.1388 0.9756 0.2635 0.245 Uiso 0.50 1 calc PR C 2
O7 O 0.2794(6) 0.8353(8) 0.1377(4) 0.143(3) Uiso 0.50 1 d PD D 1
C56 C 0.2583(8) 0.7439(12) 0.1378(8) 0.143(3) Uiso 0.50 1 d PD D 1
C57 C 0.3024(9) 0.6786(9) 0.1336(7) 0.143(3) Uiso 0.50 1 d PD D 1
C58 C 0.3574(7) 0.7340(13) 0.1301(7) 0.143(3) Uiso 0.50 1 d PD D 1
C59 C 0.3257(9) 0.8292(11) 0.1153(6) 0.143(3) Uiso 0.50 1 d PD D 1
O7A O 0.3285(7) 0.8371(9) 0.1595(5) 0.161(3) Uiso 0.50 1 d PD E 2
C56A C 0.2809(9) 0.7787(15) 0.1654(6) 0.161(3) Uiso 0.50 1 d PD E 2
C57A C 0.2659(10) 0.7162(16) 0.1303(8) 0.161(3) Uiso 0.50 1 d PD E 2
C58A C 0.3168(11) 0.7187(15) 0.1090(6) 0.161(3) Uiso 0.50 1 d PD E 2
C59A C 0.3576(9) 0.7966(17) 0.1331(7) 0.161(3) Uiso 0.50 1 d PD E 2
O8 O 0.0637(11) 0.197(2) 0.2278(9) 0.300(13) Uiso 0.50 1 d PD F -1
C61 C 0.027(2) 0.1295(19) 0.2383(18) 0.317(14) Uiso 0.50 1 d PD F -1
H61A H 0.0494 0.0916 0.2597 0.381 Uiso 0.50 1 calc PR F -1
H61B H 0.0107 0.0922 0.2148 0.381 Uiso 0.50 1 calc PR F -1
C62 C -0.023(2) 0.176(3) 0.253(2) 0.317(14) Uiso 0.50 1 d PD F -1
H62A H -0.0586 0.1803 0.2311 0.381 Uiso 0.50 1 calc PR F -1
H62B H -0.0325 0.1437 0.2755 0.381 Uiso 0.50 1 calc PR F -1
C63 C 0.001(2) 0.269(3) 0.2663(14) 0.317(14) Uiso 0.50 1 d PD F -1
H63A H 0.0096 0.2751 0.2957 0.381 Uiso 0.50 1 calc PR F -1
H63B H -0.0271 0.3157 0.2544 0.381 Uiso 0.50 1 calc PR F -1
C64 C 0.0575(17) 0.276(2) 0.2505(16) 0.317(14) Uiso 0.50 1 d PD F -1
H64A H 0.0555 0.3289 0.2333 0.381 Uiso 0.50 1 calc PR F -1
H64B H 0.0913 0.2828 0.2732 0.381 Uiso 0.50 1 calc PR F -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.769(3) . ?
Al1 O4 1.799(3) . ?
Al1 N1 1.873(4) . ?
Al1 N2 1.989(4) . ?
Al1 O1 2.207(3) . ?
Al1 O2 2.277(3) . ?
N1 C8 1.371(6) . ?
N1 C15 1.468(5) . ?
N2 C37 1.298(5) . ?
N2 C30 1.423(5) . ?
O1 C3 1.408(6) . ?
O1 C1 1.443(6) . ?
O2 C25 1.412(5) . ?
O2 C2 1.463(6) . ?
O3 C9 1.364(5) . ?
O4 C31 1.312(5) . ?
C1 C2 1.493(7) . ?
C3 C4 1.371(7) . ?
C3 C8 1.410(7) . ?
C4 C5 1.400(9) . ?
C5 C6 1.354(9) . ?
C6 C7 1.370(8) . ?
C7 C8 1.397(7) . ?
C9 C14 1.385(6) . ?
C9 C10 1.426(6) . ?
C10 C11 1.401(6) . ?
C10 C17 1.530(7) . ?
C11 C12 1.390(7) . ?
C12 C13 1.390(7) . ?
C12 C21 1.524(6) . ?
C13 C14 1.386(6) . ?
C14 C15 1.530(6) . ?
C15 C16 1.531(7) . ?
C17 C19 1.530(9) . ?
C17 C18 1.551(8) . ?
C17 C20 1.553(10) . ?
C21 C23 1.512(8) . ?
C21 C22 1.530(8) . ?
C21 C24 1.532(9) . ?
C25 C26 1.376(6) . ?
C25 C30 1.380(6) . ?
C26 C27 1.370(7) . ?
C27 C28 1.377(7) . ?
C28 C29 1.387(7) . ?
C29 C30 1.387(6) . ?
C31 C36 1.418(6) . ?
C31 C32 1.434(6) . ?
C32 C33 1.371(6) . ?
C32 C38 1.549(6) . ?
C33 C34 1.406(6) . ?
C34 C35 1.377(6) . ?
C34 C42 1.523(6) . ?
C35 C36 1.407(6) . ?
C36 C37 1.419(6) . ?
C38 C40 1.520(7) . ?
C38 C39 1.522(7) . ?
C38 C41 1.543(8) . ?
C42 C45A 1.491(16) . ?
C42 C44 1.514(12) . ?
C42 C43A 1.523(16) . ?
C42 C45 1.533(12) . ?
C42 C44A 1.554(16) . ?
C42 C43 1.574(11) . ?
O5 C47 1.381(9) . ?
O5 C50 1.421(9) . ?
C47 C48 1.296(11) . ?
C48 C49 1.565(10) . ?
C49 C50 1.427(11) . ?
O6 C52 1.408(15) . ?
O6 C55 1.502(15) . ?
C52 C53 1.576(16) . ?
C53 C54 1.581(16) . ?
C54 C55 1.495(15) . ?
O6A C52A 1.400(17) . ?
O6A C55A 1.495(17) . ?
C52A C53A 1.571(17) . ?
C53A C54A 1.527(17) . ?
C54A C55A 1.525(17) . ?
O7 C56 1.449(15) . ?
O7 C59 1.469(15) . ?
C56 C57 1.450(16) . ?
C57 C58 1.559(16) . ?
C58 C59 1.624(16) . ?
O7A C59A 1.387(15) . ?
O7A C56A 1.466(15) . ?
C56A C57A 1.485(16) . ?
C57A C58A 1.536(16) . ?
C58A C59A 1.599(16) . ?
O8 C61 1.425(17) . ?
O8 C64 1.434(17) . ?
C61 C62 1.551(17) . ?
C62 C63 1.526(18) . ?
C63 C64 1.554(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Al1 O4 107.57(15) . . ?
O3 Al1 N1 96.81(16) . . ?
O4 Al1 N1 99.43(15) . . ?
O3 Al1 N2 95.27(15) . . ?
O4 Al1 N2 90.68(14) . . ?
N1 Al1 N2 161.10(16) . . ?
O3 Al1 O1 162.86(14) . . ?
O4 Al1 O1 89.52(14) . . ?
N1 Al1 O1 78.65(14) . . ?
N2 Al1 O1 85.56(13) . . ?
O3 Al1 O2 89.42(13) . . ?
O4 Al1 O2 159.08(14) . . ?
N1 Al1 O2 90.30(14) . . ?
N2 Al1 O2 75.32(13) . . ?
O1 Al1 O2 74.20(12) . . ?
C8 N1 C15 116.9(4) . . ?
C8 N1 Al1 118.2(3) . . ?
C15 N1 Al1 120.7(3) . . ?
C37 N2 C30 117.7(4) . . ?
C37 N2 Al1 124.1(3) . . ?
C30 N2 Al1 118.2(3) . . ?
C3 O1 C1 113.8(4) . . ?
C3 O1 Al1 106.8(3) . . ?
C1 O1 Al1 114.1(3) . . ?
C25 O2 C2 112.7(3) . . ?
C25 O2 Al1 109.0(2) . . ?
C2 O2 Al1 111.3(3) . . ?
C9 O3 Al1 128.4(3) . . ?
C31 O4 Al1 134.9(3) . . ?
O1 C1 C2 108.4(4) . . ?
O2 C2 C1 107.5(4) . . ?
C4 C3 O1 121.6(5) . . ?
C4 C3 C8 123.4(5) . . ?
O1 C3 C8 115.0(4) . . ?
C3 C4 C5 118.8(6) . . ?
C6 C5 C4 119.1(6) . . ?
C5 C6 C7 121.8(6) . . ?
C6 C7 C8 121.9(6) . . ?
N1 C8 C7 129.3(5) . . ?
N1 C8 C3 115.6(4) . . ?
C7 C8 C3 115.1(5) . . ?
O3 C9 C14 121.4(4) . . ?
O3 C9 C10 119.6(4) . . ?
C14 C9 C10 119.0(4) . . ?
C11 C10 C9 117.2(4) . . ?
C11 C10 C17 120.5(4) . . ?
C9 C10 C17 122.3(4) . . ?
C12 C11 C10 124.4(5) . . ?
C13 C12 C11 115.9(4) . . ?
C13 C12 C21 122.1(4) . . ?
C11 C12 C21 121.9(5) . . ?
C14 C13 C12 122.3(4) . . ?
C9 C14 C13 121.0(4) . . ?
C9 C14 C15 122.1(4) . . ?
C13 C14 C15 116.8(4) . . ?
N1 C15 C14 112.9(3) . . ?
N1 C15 C16 111.4(4) . . ?
C14 C15 C16 109.2(4) . . ?
C10 C17 C19 110.2(5) . . ?
C10 C17 C18 113.0(4) . . ?
C19 C17 C18 105.4(6) . . ?
C10 C17 C20 109.8(6) . . ?
C19 C17 C20 110.3(6) . . ?
C18 C17 C20 108.0(5) . . ?
C23 C21 C12 109.0(4) . . ?
C23 C21 C22 106.9(5) . . ?
C12 C21 C22 111.8(4) . . ?
C23 C21 C24 108.2(6) . . ?
C12 C21 C24 111.6(5) . . ?
C22 C21 C24 109.1(6) . . ?
C26 C25 C30 122.1(4) . . ?
C26 C25 O2 121.6(4) . . ?
C30 C25 O2 116.2(4) . . ?
C27 C26 C25 118.8(4) . . ?
C26 C27 C28 120.8(5) . . ?
C27 C28 C29 119.9(5) . . ?
C30 C29 C28 120.2(4) . . ?
C25 C30 C29 118.2(4) . . ?
C25 C30 N2 115.5(4) . . ?
C29 C30 N2 126.1(4) . . ?
O4 C31 C36 120.6(4) . . ?
O4 C31 C32 121.5(4) . . ?
C36 C31 C32 117.8(4) . . ?
C33 C32 C31 117.5(4) . . ?
C33 C32 C38 121.9(4) . . ?
C31 C32 C38 120.6(4) . . ?
C32 C33 C34 126.1(4) . . ?
C35 C34 C33 115.7(4) . . ?
C35 C34 C42 123.3(4) . . ?
C33 C34 C42 121.1(4) . . ?
C34 C35 C36 121.8(4) . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 C37 117.1(4) . . ?
C31 C36 C37 121.8(4) . . ?
N2 C37 C36 127.2(4) . . ?
C40 C38 C39 107.0(5) . . ?
C40 C38 C41 110.6(4) . . ?
C39 C38 C41 109.1(5) . . ?
C40 C38 C32 109.4(4) . . ?
C39 C38 C32 112.2(4) . . ?
C41 C38 C32 108.6(4) . . ?
C45A C42 C44 132.3(10) . . ?
C45A C42 C34 108.9(8) . . ?
C44 C42 C34 108.1(5) . . ?
C45A C42 C43A 118.7(14) . . ?
C44 C42 C43A 73.4(11) . . ?
C34 C42 C43A 110.6(7) . . ?
C45A C42 C45 24.8(12) . . ?
C44 C42 C45 110.9(8) . . ?
C34 C42 C45 113.2(7) . . ?
C43A C42 C45 131.4(10) . . ?
C45A C42 C44A 104.1(13) . . ?
C44 C42 C44A 33.3(9) . . ?
C34 C42 C44A 111.2(7) . . ?
C43A C42 C44A 103.0(14) . . ?
C45 C42 C44A 80.1(10) . . ?
C45A C42 C43 83.0(12) . . ?
C44 C42 C43 110.0(8) . . ?
C34 C42 C43 111.3(5) . . ?
C43A C42 C43 39.4(10) . . ?
C45 C42 C43 103.4(8) . . ?
C44A C42 C43 131.5(10) . . ?
C47 O5 C50 104.4(6) . . ?
C48 C47 O5 109.7(8) . . ?
C47 C48 C49 107.2(8) . . ?
C50 C49 C48 100.5(7) . . ?
O5 C50 C49 106.5(7) . . ?
C52 O6 C55 101.6(10) . . ?
O6 C52 C53 106.7(11) . . ?
C52 C53 C54 97.7(9) . . ?
C55 C54 C53 105.9(9) . . ?
C54 C55 O6 107.8(10) . . ?
C52A O6A C55A 106.8(13) . . ?
O6A C52A C53A 107.2(11) . . ?
C54A C53A C52A 104.1(10) . . ?
C55A C54A C53A 104.6(11) . . ?
O6A C55A C54A 103.5(12) . . ?
C56 O7 C59 103.8(10) . . ?
O7 C56 C57 112.1(10) . . ?
C56 C57 C58 106.0(9) . . ?
C57 C58 C59 99.1(9) . . ?
O7 C59 C58 103.6(10) . . ?
C59A O7A C56A 109.8(10) . . ?
O7A C56A C57A 107.8(10) . . ?
C56A C57A C58A 107.4(10) . . ?
C57A C58A C59A 102.5(9) . . ?
O7A C59A C58A 108.5(10) . . ?
C61 O8 C64 107.7(13) . . ?
O8 C61 C62 108.4(13) . . ?
C63 C62 C61 104.2(11) . . ?
C62 C63 C64 104.3(10) . . ?
O8 C64 C63 109.5(12) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.080
