# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Al1Me
_database_code_depnum_ccdc_archive 'CCDC 1996836'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_Al1Me               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.956
RESPONSE: The crystal was weakly diffracting.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H49 Al N2 O2'
_chemical_formula_weight         520.71

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

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

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

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

_cell_length_a                   9.6309(7)
_cell_length_b                   11.5396(8)
_cell_length_c                   15.2779(10)
_cell_angle_alpha                103.549(6)
_cell_angle_beta                 102.775(6)
_cell_angle_gamma                98.081(6)
_cell_volume                     1576.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1768
_cell_measurement_theta_min      4.0360
_cell_measurement_theta_max      43.3120

_exptl_crystal_description       rectangle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_min  0.96287
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.800
_oxdiff_exptl_absorpt_empirical_full_max 1.218
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            9363
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.085
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_full        66.601
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             5330
_reflns_number_gt                4316
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+0.0424P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5330
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1299
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.60103(6) 0.75801(5) 0.49999(4) 0.02218(15) Uani 1 1 d . . . . .
O1 O 0.75354(16) 0.78479(13) 0.59928(9) 0.0264(3) Uani 1 1 d . . . . .
N1 N 0.50881(19) 0.85107(15) 0.60626(11) 0.0251(4) Uani 1 1 d . . . . .
H1 H 0.448955 0.906645 0.582150 0.030 Uiso 1 1 calc R U . . .
C1 C 0.5918(3) 0.8854(2) 0.43375(15) 0.0333(5) Uani 1 1 d . . . . .
H1A H 0.651795 0.962677 0.475319 0.050 Uiso 1 1 calc R U . . .
H1B H 0.490864 0.894556 0.414564 0.050 Uiso 1 1 calc R U . . .
H1C H 0.628269 0.862134 0.378447 0.050 Uiso 1 1 calc R U . . .
O2 O 0.66638(15) 0.64023(13) 0.42807(9) 0.0265(3) Uani 1 1 d . . . . .
N2 N 0.41648(19) 0.64084(15) 0.47655(11) 0.0246(4) Uani 1 1 d . . . . .
C2 C 0.7636(2) 0.88261(17) 0.67108(13) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.8959(2) 0.94861(18) 0.73453(13) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.8893(2) 1.04984(18) 0.80372(13) 0.0277(4) Uani 1 1 d . . . . .
H4 H 0.977753 1.094931 0.847299 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7605(2) 1.08915(18) 0.81297(13) 0.0278(4) Uani 1 1 d . . . . .
C6 C 0.6318(2) 1.02173(18) 0.74931(13) 0.0261(4) Uani 1 1 d . . . . .
H6 H 0.541871 1.044594 0.753128 0.031 Uiso 1 1 calc R U . . .
C7 C 0.6353(2) 0.92063(18) 0.68000(13) 0.0248(4) Uani 1 1 d . . . . .
C8 C 1.0407(2) 0.91320(19) 0.72471(14) 0.0281(4) Uani 1 1 d . . . . .
C9 C 1.0629(3) 0.9246(2) 0.62973(15) 0.0352(5) Uani 1 1 d . . . . .
H9A H 0.983542 0.869195 0.579145 0.053 Uiso 1 1 calc R U . . .
H9B H 1.155866 0.903391 0.623282 0.053 Uiso 1 1 calc R U . . .
H9C H 1.063436 1.008504 0.626538 0.053 Uiso 1 1 calc R U . . .
C10 C 1.1710(3) 0.9947(2) 0.80158(16) 0.0380(5) Uani 1 1 d . . . . .
H10A H 1.178482 1.078915 0.797917 0.057 Uiso 1 1 calc R U . . .
H10B H 1.260098 0.966908 0.793413 0.057 Uiso 1 1 calc R U . . .
H10C H 1.157989 0.990501 0.862665 0.057 Uiso 1 1 calc R U . . .
C11 C 1.0385(2) 0.7816(2) 0.72920(16) 0.0329(5) Uani 1 1 d . . . . .
H11A H 1.027920 0.774936 0.790268 0.049 Uiso 1 1 calc R U . . .
H11B H 1.129575 0.758734 0.720187 0.049 Uiso 1 1 calc R U . . .
H11C H 0.956462 0.727153 0.680000 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7630(3) 1.2017(2) 0.89100(16) 0.0352(5) Uani 1 1 d . . . . .
C13 C 0.7936(3) 1.1695(2) 0.98468(15) 0.0444(6) Uani 1 1 d . . . . .
H13A H 0.713976 1.105634 0.983540 0.067 Uiso 1 1 calc R U . . .
H13B H 0.801381 1.241987 1.035457 0.067 Uiso 1 1 calc R U . . .
H13C H 0.885028 1.140206 0.994718 0.067 Uiso 1 1 calc R U . . .
C14 C 0.8820(3) 1.3072(2) 0.8959(2) 0.0554(8) Uani 1 1 d . . . . .
H14A H 0.881921 1.378318 0.945767 0.083 Uiso 1 1 calc R U . . .
H14B H 0.863907 1.327487 0.836158 0.083 Uiso 1 1 calc R U . . .
H14C H 0.976726 1.283649 0.909084 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6179(3) 1.2434(2) 0.87604(19) 0.0500(7) Uani 1 1 d . . . . .
H15A H 0.540978 1.178265 0.876406 0.075 Uiso 1 1 calc R U . . .
H15B H 0.595159 1.262316 0.815839 0.075 Uiso 1 1 calc R U . . .
H15C H 0.624509 1.316172 0.926271 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4168(2) 0.75537(19) 0.62994(13) 0.0268(4) Uani 1 1 d . . . . .
H16A H 0.356518 0.792019 0.669233 0.032 Uiso 1 1 calc R U . . .
H16B H 0.478001 0.710022 0.664571 0.032 Uiso 1 1 calc R U . . .
C17 C 0.3206(2) 0.6707(2) 0.53796(14) 0.0286(4) Uani 1 1 d . . . . .
H17A H 0.271141 0.595695 0.548188 0.034 Uiso 1 1 calc R U . . .
H17B H 0.245745 0.711280 0.509511 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3676(2) 0.54650(19) 0.40432(13) 0.0267(4) Uani 1 1 d . . . . .
H18 H 0.274444 0.499206 0.396605 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4441(2) 0.50821(18) 0.33510(13) 0.0242(4) Uani 1 1 d . . . . .
C20 C 0.3660(2) 0.41774(19) 0.25231(14) 0.0271(4) Uani 1 1 d . . . . .
H20 H 0.266608 0.384535 0.244548 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4313(2) 0.37682(18) 0.18270(13) 0.0257(4) Uani 1 1 d . . . . .
C22 C 0.5791(2) 0.42892(18) 0.19859(13) 0.0254(4) Uani 1 1 d . . . . .
H22 H 0.624952 0.402057 0.150636 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6629(2) 0.51614(17) 0.27855(13) 0.0236(4) Uani 1 1 d . . . . .
C24 C 0.5927(2) 0.55834(17) 0.34961(13) 0.0227(4) Uani 1 1 d . . . . .
C25 C 0.3521(2) 0.2811(2) 0.09024(14) 0.0314(5) Uani 1 1 d . . . . .
C26 C 0.1990(3) 0.2243(2) 0.09031(16) 0.0441(6) Uani 1 1 d . . . . .
H26A H 0.204658 0.185342 0.141132 0.066 Uiso 1 1 calc R U . . .
H26B H 0.152213 0.163345 0.030516 0.066 Uiso 1 1 calc R U . . .
H26C H 0.141819 0.287943 0.099317 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4367(3) 0.1782(2) 0.07413(15) 0.0389(5) Uani 1 1 d . . . . .
H27A H 0.536694 0.212506 0.075882 0.058 Uiso 1 1 calc R U . . .
H27B H 0.389516 0.120102 0.013076 0.058 Uiso 1 1 calc R U . . .
H27C H 0.438009 0.136452 0.123150 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3409(3) 0.3423(2) 0.01052(14) 0.0417(6) Uani 1 1 d . . . . .
H28A H 0.283038 0.405258 0.019908 0.063 Uiso 1 1 calc R U . . .
H28B H 0.294063 0.281134 -0.049185 0.063 Uiso 1 1 calc R U . . .
H28C H 0.438600 0.379463 0.009970 0.063 Uiso 1 1 calc R U . . .
C29 C 0.8224(2) 0.57021(18) 0.28883(14) 0.0278(4) Uani 1 1 d . . . . .
C30 C 0.9231(2) 0.5559(2) 0.37747(15) 0.0340(5) Uani 1 1 d . . . . .
H30A H 1.023816 0.592098 0.382404 0.051 Uiso 1 1 calc R U . . .
H30B H 0.915083 0.469234 0.373998 0.051 Uiso 1 1 calc R U . . .
H30C H 0.894422 0.597221 0.432420 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8378(3) 0.7057(2) 0.29259(18) 0.0402(5) Uani 1 1 d . . . . .
H31A H 0.814731 0.749750 0.348948 0.060 Uiso 1 1 calc R U . . .
H31B H 0.770671 0.714706 0.237312 0.060 Uiso 1 1 calc R U . . .
H31C H 0.937819 0.739130 0.293900 0.060 Uiso 1 1 calc R U . . .
C32 C 0.8758(2) 0.5073(2) 0.20591(15) 0.0339(5) Uani 1 1 d . . . . .
H32A H 0.979259 0.541038 0.216523 0.051 Uiso 1 1 calc R U . . .
H32B H 0.820278 0.521043 0.148560 0.051 Uiso 1 1 calc R U . . .
H32C H 0.861961 0.419707 0.199723 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7948(14) . ?
Al1 O2 1.8159(14) . ?
Al1 C1 1.971(2) . ?
Al1 N2 1.9827(19) . ?
Al1 N1 2.1603(17) . ?
O1 C2 1.352(2) . ?
N1 C7 1.446(3) . ?
N1 C16 1.480(3) . ?
N1 H1 1.0000 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
O2 C24 1.318(2) . ?
N2 C18 1.299(3) . ?
N2 C17 1.474(2) . ?
C2 C7 1.392(3) . ?
C2 C3 1.406(3) . ?
C3 C4 1.399(3) . ?
C3 C8 1.536(3) . ?
C4 C5 1.404(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 C12 1.537(3) . ?
C6 C7 1.390(3) . ?
C6 H6 0.9500 . ?
C8 C10 1.529(3) . ?
C8 C11 1.533(3) . ?
C8 C9 1.545(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.526(3) . ?
C12 C15 1.528(3) . ?
C12 C13 1.539(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.521(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.440(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(3) . ?
C19 C24 1.414(3) . ?
C20 C21 1.376(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(3) . ?
C21 C25 1.534(3) . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.429(3) . ?
C23 C29 1.533(3) . ?
C25 C26 1.528(3) . ?
C25 C27 1.535(3) . ?
C25 C28 1.536(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.536(3) . ?
C29 C31 1.536(3) . ?
C29 C30 1.540(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 93.53(6) . . ?
O1 Al1 C1 116.91(9) . . ?
O2 Al1 C1 104.77(8) . . ?
O1 Al1 N2 124.13(7) . . ?
O2 Al1 N2 89.23(7) . . ?
C1 Al1 N2 116.09(9) . . ?
O1 Al1 N1 81.42(6) . . ?
O2 Al1 N1 161.30(7) . . ?
C1 Al1 N1 93.51(8) . . ?
N2 Al1 N1 79.01(7) . . ?
C2 O1 Al1 115.60(12) . . ?
C7 N1 C16 115.54(15) . . ?
C7 N1 Al1 103.34(12) . . ?
C16 N1 Al1 106.40(11) . . ?
C7 N1 H1 110.4 . . ?
C16 N1 H1 110.4 . . ?
Al1 N1 H1 110.4 . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 O2 Al1 127.97(13) . . ?
C18 N2 C17 117.81(18) . . ?
C18 N2 Al1 123.73(14) . . ?
C17 N2 Al1 118.00(13) . . ?
O1 C2 C7 117.28(18) . . ?
O1 C2 C3 123.60(18) . . ?
C7 C2 C3 119.10(18) . . ?
C4 C3 C2 116.97(19) . . ?
C4 C3 C8 122.15(19) . . ?
C2 C3 C8 120.82(17) . . ?
C3 C4 C5 124.3(2) . . ?
C3 C4 H4 117.8 . . ?
C5 C4 H4 117.8 . . ?
C6 C5 C4 117.21(18) . . ?
C6 C5 C12 121.86(19) . . ?
C4 C5 C12 120.93(19) . . ?
C5 C6 C7 119.66(19) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C2 122.74(19) . . ?
C6 C7 N1 123.49(19) . . ?
C2 C7 N1 113.59(17) . . ?
C10 C8 C11 107.75(18) . . ?
C10 C8 C3 112.60(17) . . ?
C11 C8 C3 110.07(17) . . ?
C10 C8 C9 108.06(19) . . ?
C11 C8 C9 109.39(17) . . ?
C3 C8 C9 108.91(17) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C15 108.4(2) . . ?
C14 C12 C5 110.49(19) . . ?
C15 C12 C5 111.90(19) . . ?
C14 C12 C13 109.1(2) . . ?
C15 C12 C13 108.2(2) . . ?
C5 C12 C13 108.75(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 106.64(16) . . ?
N1 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
N1 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
N2 C17 C16 106.80(16) . . ?
N2 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
N2 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
N2 C18 C19 124.9(2) . . ?
N2 C18 H18 117.5 . . ?
C19 C18 H18 117.5 . . ?
C20 C19 C24 120.92(18) . . ?
C20 C19 C18 117.76(19) . . ?
C24 C19 C18 121.31(18) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 116.74(18) . . ?
C20 C21 C25 123.9(2) . . ?
C22 C21 C25 119.35(17) . . ?
C23 C22 C21 125.17(18) . . ?
C23 C22 H22 117.4 . . ?
C21 C22 H22 117.4 . . ?
C22 C23 C24 117.23(19) . . ?
C22 C23 C29 121.60(17) . . ?
C24 C23 C29 121.10(17) . . ?
O2 C24 C19 120.78(17) . . ?
O2 C24 C23 120.47(19) . . ?
C19 C24 C23 118.73(18) . . ?
C26 C25 C21 111.79(17) . . ?
C26 C25 C27 107.7(2) . . ?
C21 C25 C27 109.70(18) . . ?
C26 C25 C28 108.7(2) . . ?
C21 C25 C28 108.85(18) . . ?
C27 C25 C28 110.07(19) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 C32 111.79(17) . . ?
C23 C29 C31 109.11(18) . . ?
C32 C29 C31 107.79(18) . . ?
C23 C29 C30 111.46(17) . . ?
C32 C29 C30 106.90(17) . . ?
C31 C29 C30 109.70(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.049


####################################################################### 
# 
# 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_Al1OBn2
_database_code_depnum_ccdc_archive 'CCDC 1996837'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H106 Al2 N4 O6, 1.75(C7 H8)'
_chemical_formula_sum            'C88.25 H120 Al2 N4 O6'
_chemical_formula_weight         1386.84

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

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

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

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

_cell_length_a                   10.1019(6)
_cell_length_b                   14.8501(12)
_cell_length_c                   15.5646(11)
_cell_angle_alpha                111.216(7)
_cell_angle_beta                 103.321(6)
_cell_angle_gamma                97.899(6)
_cell_volume                     2054.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1786
_cell_measurement_theta_min      3.2810
_cell_measurement_theta_max      67.9400

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_T_min  0.89475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.868
_oxdiff_exptl_absorpt_empirical_full_max 1.301
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            13154
_diffrn_reflns_av_unetI/netI     0.1111
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.196
_diffrn_reflns_theta_max         68.569
_diffrn_reflns_theta_full        1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.000
_reflns_number_total             7395
_reflns_number_gt                4567
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
The NH hydrogen atom has been located in the difference Fourier map 
and was refined with bond length restraint. One of the t-Bu groups in
the dimeric complex shows rotational disorder in the ratio 40:60. 
Atoms within this disorder have been refined using ADP restraints.
The cavity in the unitcell contains 1.75 solvent molecules of toluene or 
0.875 per asymmetric unit, distributed over three sites.
Every solvent molecule is sitting on a centre of inversion. 
One solent molecule was refined with 50% occupation, the second one with 25%
and the third one with 12.5% occupation. The methyl group of the lower occupied
toluenes has been refined with bond lengths restraints and all atoms 
in the lower occupied toluenes have been refined with ADP restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7395
_refine_ls_number_parameters     600
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1784
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.997
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.55236(9) 0.10096(7) 0.57829(6) 0.0303(2) Uani 1 1 d . . . . .
O1 O 0.4701(2) 0.19713(16) 0.64049(15) 0.0345(5) Uani 1 1 d . . . . .
N1 N 0.5204(3) 0.0452(2) 0.68160(18) 0.0319(5) Uani 1 1 d D . . . .
H1 H 0.452(4) -0.005(3) 0.645(3) 0.067(14) Uiso 1 1 d D . . . .
C1 C 0.4527(3) 0.2008(2) 0.7237(2) 0.0316(6) Uani 1 1 d . . . . .
O2 O 0.6131(2) 0.17119(17) 0.51338(15) 0.0361(5) Uani 1 1 d . . . . .
N2 N 0.7368(3) 0.1639(2) 0.68617(18) 0.0348(6) Uani 1 1 d . . . . .
C2 C 0.4125(3) 0.2801(2) 0.7866(2) 0.0365(7) Uani 1 1 d . . . . .
O3 O 0.3838(2) 0.01235(16) 0.48585(14) 0.0319(5) Uani 1 1 d . . . . .
C3 C 0.3970(3) 0.2740(3) 0.8714(2) 0.0395(7) Uani 1 1 d . . . . .
H3 H 0.370792 0.327375 0.914539 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4173(3) 0.1950(3) 0.8970(2) 0.0403(7) Uani 1 1 d . . . . .
C5 C 0.4574(3) 0.1181(3) 0.8344(2) 0.0368(7) Uani 1 1 d . . . . .
H5 H 0.473632 0.063411 0.849664 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4739(3) 0.1212(2) 0.7495(2) 0.0328(6) Uani 1 1 d . . . . .
C7 C 0.3848(4) 0.3678(3) 0.7613(2) 0.0437(8) Uani 1 1 d . . . . .
C8 C 0.5147(5) 0.4187(3) 0.7472(3) 0.0571(10) Uani 1 1 d . . . . .
H8A H 0.494641 0.473428 0.729343 0.086 Uiso 1 1 calc R U . . .
H8B H 0.540558 0.370318 0.695551 0.086 Uiso 1 1 calc R U . . .
H8C H 0.592384 0.445103 0.807454 0.086 Uiso 1 1 calc R U . . .
C9 C 0.2616(5) 0.3301(3) 0.6683(3) 0.0591(11) Uani 1 1 d . . . . .
H9A H 0.245766 0.385982 0.651170 0.089 Uiso 1 1 calc R U . . .
H9B H 0.176991 0.300424 0.678451 0.089 Uiso 1 1 calc R U . . .
H9C H 0.283379 0.279936 0.615671 0.089 Uiso 1 1 calc R U . . .
C10 C 0.3459(5) 0.4456(3) 0.8406(3) 0.0609(11) Uani 1 1 d . . . . .
H10A H 0.421057 0.469297 0.901869 0.091 Uiso 1 1 calc R U . . .
H10B H 0.258413 0.415751 0.847500 0.091 Uiso 1 1 calc R U . . .
H10C H 0.333269 0.501771 0.823248 0.091 Uiso 1 1 calc R U . . .
C11 C 0.4004(5) 0.1958(3) 0.9926(3) 0.0618(11) Uani 1 1 d . . . . .
C12 C 0.348(3) 0.090(2) 0.986(2) 0.088(7) Uani 0.376(11) 1 d . U P A 1
H12A H 0.337472 0.094643 1.048944 0.133 Uiso 0.376(11) 1 calc R U P A 1
H12B H 0.415799 0.050504 0.970332 0.133 Uiso 0.376(11) 1 calc R U P A 1
H12C H 0.256964 0.057564 0.936267 0.133 Uiso 0.376(11) 1 calc R U P A 1
C13 C 0.5709(14) 0.2261(15) 1.0663(8) 0.080(5) Uani 0.376(11) 1 d . U P A 1
H13A H 0.622307 0.288603 1.069056 0.120 Uiso 0.376(11) 1 calc R U P A 1
H13B H 0.616628 0.172839 1.039953 0.120 Uiso 0.376(11) 1 calc R U P A 1
H13C H 0.570418 0.234124 1.131497 0.120 Uiso 0.376(11) 1 calc R U P A 1
C14 C 0.3378(18) 0.2673(12) 1.0453(10) 0.076(5) Uani 0.376(11) 1 d . U P A 1
H14A H 0.391590 0.334291 1.060694 0.113 Uiso 0.376(11) 1 calc R U P A 1
H14B H 0.337111 0.260266 1.105447 0.113 Uiso 0.376(11) 1 calc R U P A 1
H14C H 0.241327 0.257132 1.006456 0.113 Uiso 0.376(11) 1 calc R U P A 1
C12A C 0.4131(13) 0.1037(11) 1.0036(10) 0.069(3) Uani 0.624(11) 1 d . U P A 2
H12D H 0.508381 0.095326 1.006563 0.103 Uiso 0.624(11) 1 calc R U P A 2
H12E H 0.345487 0.047227 0.948271 0.103 Uiso 0.624(11) 1 calc R U P A 2
H12F H 0.394045 0.106598 1.063388 0.103 Uiso 0.624(11) 1 calc R U P A 2
C13A C 0.4865(13) 0.2881(8) 1.0740(5) 0.099(4) Uani 0.624(11) 1 d . U P A 2
H13D H 0.467738 0.290088 1.133628 0.149 Uiso 0.624(11) 1 calc R U P A 2
H13E H 0.463387 0.345394 1.062193 0.149 Uiso 0.624(11) 1 calc R U P A 2
H13F H 0.585905 0.290517 1.080626 0.149 Uiso 0.624(11) 1 calc R U P A 2
C14A C 0.2350(11) 0.1984(8) 0.9826(7) 0.085(3) Uani 0.624(11) 1 d . U P A 2
H14D H 0.173849 0.136275 0.930656 0.127 Uiso 0.624(11) 1 calc R U P A 2
H14E H 0.215862 0.254844 0.967474 0.127 Uiso 0.624(11) 1 calc R U P A 2
H14F H 0.216929 0.205799 1.043727 0.127 Uiso 0.624(11) 1 calc R U P A 2
C15 C 0.6548(3) 0.0281(3) 0.7261(2) 0.0371(7) Uani 1 1 d . . . . .
H15A H 0.676450 -0.028680 0.678528 0.044 Uiso 1 1 calc R U . . .
H15B H 0.649326 0.012449 0.782033 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7677(3) 0.1220(3) 0.7588(2) 0.0383(7) Uani 1 1 d . . . . .
H16A H 0.768901 0.170615 0.822605 0.046 Uiso 1 1 calc R U . . .
H16B H 0.860789 0.106509 0.765026 0.046 Uiso 1 1 calc R U . . .
C17 C 0.8132(3) 0.2494(3) 0.7046(2) 0.0383(7) Uani 1 1 d . . . . .
H17 H 0.890402 0.279022 0.762135 0.046 Uiso 1 1 calc R U . . .
C18 C 0.7906(3) 0.3036(3) 0.6443(2) 0.0384(7) Uani 1 1 d . . . . .
C19 C 0.8743(3) 0.4020(3) 0.6857(2) 0.0426(8) Uani 1 1 d . . . . .
H19 H 0.942847 0.425559 0.747148 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8587(4) 0.4644(3) 0.6388(3) 0.0454(8) Uani 1 1 d . . . . .
C21 C 0.7599(4) 0.4238(3) 0.5475(3) 0.0443(8) Uani 1 1 d . . . . .
H21 H 0.748813 0.465560 0.513631 0.053 Uiso 1 1 calc R U . . .
C22 C 0.6764(4) 0.3275(3) 0.5022(2) 0.0408(7) Uani 1 1 d . . . . .
C23 C 0.6897(3) 0.2641(3) 0.5523(2) 0.0361(7) Uani 1 1 d . . . . .
C24 C 0.5714(4) 0.2902(3) 0.4006(3) 0.0498(9) Uani 1 1 d . . . . .
C25 C 0.5668(5) 0.3733(3) 0.3633(3) 0.0619(11) Uani 1 1 d . . . . .
H25A H 0.545375 0.430034 0.409790 0.093 Uiso 1 1 calc R U . . .
H25B H 0.494097 0.347925 0.300690 0.093 Uiso 1 1 calc R U . . .
H25C H 0.658086 0.394764 0.355873 0.093 Uiso 1 1 calc R U . . .
C26 C 0.4236(4) 0.2544(3) 0.4033(3) 0.0573(10) Uani 1 1 d . . . . .
H26A H 0.422944 0.202671 0.428460 0.086 Uiso 1 1 calc R U . . .
H26B H 0.357855 0.226939 0.337753 0.086 Uiso 1 1 calc R U . . .
H26C H 0.395447 0.310486 0.445331 0.086 Uiso 1 1 calc R U . . .
C27 C 0.6146(5) 0.2064(3) 0.3293(3) 0.0594(11) Uani 1 1 d . . . . .
H27A H 0.703704 0.233271 0.322168 0.089 Uiso 1 1 calc R U . . .
H27B H 0.542085 0.177440 0.266295 0.089 Uiso 1 1 calc R U . . .
H27C H 0.625803 0.154756 0.353744 0.089 Uiso 1 1 calc R U . . .
C28 C 0.9392(4) 0.5738(3) 0.6862(3) 0.0558(10) Uani 1 1 d . . . . .
C29 C 0.8521(6) 0.6339(4) 0.7414(6) 0.114(3) Uani 1 1 d . . . . .
H29A H 0.839352 0.611400 0.791553 0.171 Uiso 1 1 calc R U . . .
H29B H 0.760279 0.624252 0.696592 0.171 Uiso 1 1 calc R U . . .
H29C H 0.900578 0.704661 0.771612 0.171 Uiso 1 1 calc R U . . .
C30 C 1.0806(5) 0.5899(4) 0.7561(4) 0.0830(16) Uani 1 1 d . . . . .
H30A H 1.067440 0.572712 0.809197 0.125 Uiso 1 1 calc R U . . .
H30B H 1.131218 0.659958 0.782155 0.125 Uiso 1 1 calc R U . . .
H30C H 1.134815 0.547587 0.722287 0.125 Uiso 1 1 calc R U . . .
C31 C 0.9626(8) 0.6145(4) 0.6127(5) 0.106(2) Uani 1 1 d . . . . .
H31A H 1.018158 0.683602 0.646689 0.159 Uiso 1 1 calc R U . . .
H31B H 0.871751 0.611994 0.571221 0.159 Uiso 1 1 calc R U . . .
H31C H 1.012783 0.574088 0.572953 0.159 Uiso 1 1 calc R U . . .
C32 C 0.2531(3) 0.0031(3) 0.5070(2) 0.0369(7) Uani 1 1 d . . . . .
H32A H 0.264983 0.055886 0.571212 0.044 Uiso 1 1 calc R U . . .
H32B H 0.228266 -0.061986 0.510732 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1343(3) 0.0105(2) 0.4337(2) 0.0338(7) Uani 1 1 d . . . . .
C34 C 0.1386(4) 0.0974(3) 0.4198(3) 0.0459(8) Uani 1 1 d . . . . .
H34 H 0.217547 0.152404 0.456272 0.055 Uiso 1 1 calc R U . . .
C35 C 0.0282(5) 0.1045(4) 0.3530(4) 0.0666(12) Uani 1 1 d . . . . .
H35 H 0.031200 0.164730 0.344212 0.080 Uiso 1 1 calc R U . . .
C36 C -0.0862(4) 0.0244(4) 0.2989(3) 0.0647(12) Uani 1 1 d . . . . .
H36 H -0.160837 0.029416 0.252276 0.078 Uiso 1 1 calc R U . . .
C37 C -0.0926(4) -0.0622(3) 0.3123(3) 0.0520(10) Uani 1 1 d . . . . .
H37 H -0.171246 -0.117298 0.275253 0.062 Uiso 1 1 calc R U . . .
C38 C 0.0170(3) -0.0683(3) 0.3804(2) 0.0423(8) Uani 1 1 d . . . . .
H38 H 0.011889 -0.127643 0.390860 0.051 Uiso 1 1 calc R U . . .
C41 C -0.0896(9) 0.4574(7) -0.0147(7) 0.076(4) Uani 0.5 1 d G . P B -1
C42 C -0.0922(8) 0.5522(7) -0.0108(6) 0.075(4) Uani 0.5 1 d G . P B -1
H42 H -0.179099 0.570143 -0.023013 0.091 Uiso 0.5 1 calc R U P B -1
C43 C 0.0323(14) 0.6206(7) 0.0111(7) 0.114(7) Uani 0.5 1 d G . P B -1
H43 H 0.030547 0.685329 0.013776 0.137 Uiso 0.5 1 calc R U P B -1
C44 C 0.1595(9) 0.5943(13) 0.0290(8) 0.109(8) Uani 0.5 1 d G . P B -1
H44 H 0.244607 0.641040 0.043942 0.131 Uiso 0.5 1 calc R U P B -1
C45 C 0.1621(8) 0.4995(15) 0.0251(6) 0.131(9) Uani 0.5 1 d G . P B -1
H45 H 0.249021 0.481564 0.037318 0.157 Uiso 0.5 1 calc R U P B -1
C46 C 0.0376(14) 0.4311(10) 0.0032(6) 0.090(7) Uani 0.5 1 d G . P B -1
H46 H 0.039375 0.366376 0.000529 0.108 Uiso 0.5 1 calc R U P B -1
C47 C -0.2221(16) 0.3818(11) -0.0367(13) 0.086(4) Uani 0.5 1 d . . P B -1
H47A H -0.198261 0.326900 -0.020601 0.129 Uiso 0.5 1 calc R U P B -1
H47B H -0.273912 0.356004 -0.105630 0.129 Uiso 0.5 1 calc R U P B -1
H47C H -0.280344 0.413401 0.001815 0.129 Uiso 0.5 1 calc R U P B -1
C51 C -0.082(2) 0.0667(17) 0.0058(19) 0.086(9) Uani 0.25 1 d DG U P C -2
C52 C -0.058(2) -0.004(2) -0.0730(12) 0.068(14) Uani 0.25 1 d G U P C -2
H52 H -0.106267 -0.013048 -0.136826 0.082 Uiso 0.25 1 calc R U P C -2
C53 C 0.036(2) -0.0606(15) -0.0584(12) 0.081(8) Uani 0.25 1 d G U P C -2
H53 H 0.052576 -0.108712 -0.112295 0.097 Uiso 0.25 1 calc R U P C -2
C54 C 0.107(2) -0.0469(18) 0.0349(16) 0.071(9) Uani 0.25 1 d G U P C -2
H54 H 0.171520 -0.085754 0.044906 0.085 Uiso 0.25 1 calc R U P C -2
C55 C 0.083(3) 0.024(2) 0.1138(10) 0.090(9) Uani 0.25 1 d G U P C -2
H55 H 0.131622 0.032868 0.177577 0.109 Uiso 0.25 1 calc R U P C -2
C56 C -0.011(3) 0.0804(15) 0.0992(15) 0.077(8) Uani 0.25 1 d G U P C -2
H56 H -0.027221 0.128533 0.153049 0.093 Uiso 0.25 1 calc R U P C -2
C57 C -0.169(3) 0.141(2) 0.008(2) 0.115(9) Uani 0.25 1 d D U P C -2
H57A H -0.181622 0.170117 0.072230 0.173 Uiso 0.25 1 calc R U P C -2
H57B H -0.260673 0.108268 -0.040884 0.173 Uiso 0.25 1 calc R U P C -2
H57C H -0.121252 0.194423 -0.005491 0.173 Uiso 0.25 1 calc R U P C -2
C61 C 0.954(5) 0.052(2) 0.025(3) 0.075(16) Uani 0.125 1 d DG U P D -3
C62 C 0.916(4) 0.004(3) -0.075(3) 0.045(12) Uani 0.125 1 d G U P D -3
H62 H 0.851803 0.024890 -0.114563 0.054 Uiso 0.125 1 calc R U P D -3
C63 C 0.972(4) -0.075(2) -0.1182(17) 0.055(10) Uani 0.125 1 d G U P D -3
H63 H 0.945804 -0.108336 -0.186657 0.066 Uiso 0.125 1 calc R U P D -3
C64 C 1.066(4) -0.106(2) -0.061(3) 0.062(10) Uani 0.125 1 d G U P D -3
H64 H 1.104037 -0.160191 -0.090100 0.074 Uiso 0.125 1 calc R U P D -3
C65 C 1.104(4) -0.058(4) 0.039(3) 0.13(4) Uani 0.125 1 d G U P D -3
H65 H 1.168268 -0.078821 0.078551 0.152 Uiso 0.125 1 calc R U P D -3
C66 C 1.048(5) 0.021(4) 0.0822(18) 0.06(2) Uani 0.125 1 d G U P D -3
H66 H 1.074270 0.054406 0.150646 0.075 Uiso 0.125 1 calc R U P D -3
C67 C 0.898(4) 0.127(2) 0.097(2) 0.063(9) Uani 0.125 1 d D U P D -3
H67A H 0.933286 0.127192 0.161583 0.094 Uiso 0.125 1 calc R U P D -3
H67B H 0.794905 0.107274 0.075932 0.094 Uiso 0.125 1 calc R U P D -3
H67C H 0.928963 0.193881 0.100493 0.094 Uiso 0.125 1 calc R U P D -3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.832(2) . ?
Al1 O1 1.834(2) . ?
Al1 O3 1.894(2) . ?
Al1 O3 1.903(2) 2_656 ?
Al1 N2 2.027(3) . ?
Al1 N1 2.122(3) . ?
Al1 Al1 2.9499(19) 2_656 ?
O1 C1 1.330(4) . ?
N1 C6 1.458(4) . ?
N1 C15 1.475(4) . ?
N1 H1 0.853(19) . ?
C1 C6 1.406(5) . ?
C1 C2 1.410(4) . ?
O2 C23 1.325(4) . ?
N2 C17 1.287(5) . ?
N2 C16 1.471(4) . ?
C2 C3 1.397(5) . ?
C2 C7 1.534(5) . ?
O3 C32 1.434(3) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 C11 1.533(4) . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.524(6) . ?
C7 C10 1.525(5) . ?
C7 C9 1.533(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.412(13) . ?
C11 C12A 1.457(17) . ?
C11 C13A 1.466(10) . ?
C11 C12 1.55(3) . ?
C11 C14A 1.649(10) . ?
C11 C13 1.728(14) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15 C16 1.512(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.441(5) . ?
C17 H17 0.9500 . ?
C18 C23 1.410(5) . ?
C18 C19 1.412(5) . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(5) . ?
C20 C28 1.529(5) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.425(5) . ?
C22 C24 1.537(5) . ?
C24 C26 1.529(5) . ?
C24 C27 1.532(6) . ?
C24 C25 1.544(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.511(6) . ?
C28 C31 1.521(7) . ?
C28 C29 1.523(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.500(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.379(5) . ?
C33 C38 1.387(5) . ?
C34 C35 1.384(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.370(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.384(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.506(17) . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 C57 1.504(18) . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 C67 1.549(19) . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O1 92.95(10) . . ?
O2 Al1 O3 102.30(10) . . ?
O1 Al1 O3 96.02(10) . . ?
O2 Al1 O3 94.08(10) . 2_656 ?
O1 Al1 O3 171.63(11) . 2_656 ?
O3 Al1 O3 78.05(10) . 2_656 ?
O2 Al1 N2 90.30(11) . . ?
O1 Al1 N2 92.09(11) . . ?
O3 Al1 N2 164.59(12) . . ?
O3 Al1 N2 92.40(10) 2_656 . ?
O2 Al1 N1 166.54(11) . . ?
O1 Al1 N1 83.36(10) . . ?
O3 Al1 N1 90.98(10) . . ?
O3 Al1 N1 90.77(10) 2_656 . ?
N2 Al1 N1 76.95(11) . . ?
O2 Al1 Al1 100.53(8) . 2_656 ?
O1 Al1 Al1 134.89(9) . 2_656 ?
O3 Al1 Al1 39.14(6) . 2_656 ?
O3 Al1 Al1 38.90(6) 2_656 2_656 ?
N2 Al1 Al1 130.23(9) . 2_656 ?
N1 Al1 Al1 91.12(9) . 2_656 ?
C1 O1 Al1 117.27(19) . . ?
C6 N1 C15 113.6(2) . . ?
C6 N1 Al1 105.50(19) . . ?
C15 N1 Al1 107.35(19) . . ?
C6 N1 H1 110(3) . . ?
C15 N1 H1 119(3) . . ?
Al1 N1 H1 100(3) . . ?
O1 C1 C6 118.3(3) . . ?
O1 C1 C2 123.1(3) . . ?
C6 C1 C2 118.6(3) . . ?
C23 O2 Al1 126.5(2) . . ?
C17 N2 C16 118.1(3) . . ?
C17 N2 Al1 122.3(2) . . ?
C16 N2 Al1 118.2(2) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 C7 121.9(3) . . ?
C1 C2 C7 121.0(3) . . ?
C32 O3 Al1 122.59(18) . . ?
C32 O3 Al1 121.9(2) . 2_656 ?
Al1 O3 Al1 101.95(10) . 2_656 ?
C4 C3 C2 124.4(3) . . ?
C4 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C11 121.8(3) . . ?
C3 C4 C11 120.7(3) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 122.5(3) . . ?
C5 C6 N1 123.3(3) . . ?
C1 C6 N1 114.2(3) . . ?
C8 C7 C10 108.0(3) . . ?
C8 C7 C9 109.5(3) . . ?
C10 C7 C9 107.4(3) . . ?
C8 C7 C2 110.4(3) . . ?
C10 C7 C2 111.9(3) . . ?
C9 C7 C2 109.6(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12A C11 C13A 116.0(8) . . ?
C14 C11 C4 118.8(7) . . ?
C12A C11 C4 113.2(6) . . ?
C13A C11 C4 110.6(5) . . ?
C14 C11 C12 113.8(11) . . ?
C4 C11 C12 112.8(10) . . ?
C12A C11 C14A 104.9(6) . . ?
C13A C11 C14A 107.1(7) . . ?
C4 C11 C14A 103.8(4) . . ?
C14 C11 C13 104.6(9) . . ?
C4 C11 C13 103.8(5) . . ?
C12 C11 C13 100.4(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
N1 C15 C16 107.8(3) . . ?
N1 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
N1 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.5 . . ?
N2 C16 C15 108.0(3) . . ?
N2 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
N2 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C18 124.9(3) . . ?
N2 C17 H17 117.6 . . ?
C18 C17 H17 117.6 . . ?
C23 C18 C19 121.7(3) . . ?
C23 C18 C17 123.5(3) . . ?
C19 C18 C17 114.9(3) . . ?
C20 C19 C18 121.3(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 116.3(3) . . ?
C19 C20 C28 122.0(4) . . ?
C21 C20 C28 121.6(4) . . ?
C22 C21 C20 125.2(3) . . ?
C22 C21 H21 117.4 . . ?
C20 C21 H21 117.4 . . ?
C21 C22 C23 118.3(3) . . ?
C21 C22 C24 120.8(3) . . ?
C23 C22 C24 120.9(3) . . ?
O2 C23 C18 121.3(3) . . ?
O2 C23 C22 121.5(3) . . ?
C18 C23 C22 117.2(3) . . ?
C26 C24 C27 111.0(4) . . ?
C26 C24 C22 109.7(3) . . ?
C27 C24 C22 109.5(3) . . ?
C26 C24 C25 107.1(3) . . ?
C27 C24 C25 107.6(3) . . ?
C22 C24 C25 112.1(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C31 108.0(4) . . ?
C30 C28 C29 108.8(5) . . ?
C31 C28 C29 107.7(5) . . ?
C30 C28 C20 111.8(4) . . ?
C31 C28 C20 112.6(4) . . ?
C29 C28 C20 107.7(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 C33 113.7(2) . . ?
O3 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
O3 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C38 118.7(3) . . ?
C34 C33 C32 120.2(3) . . ?
C38 C33 C32 121.0(3) . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 119.1(4) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C37 C38 C33 121.4(4) . . ?
C37 C38 H38 119.3 . . ?
C33 C38 H38 119.3 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C47 121.5(12) . . ?
C46 C41 C47 118.5(12) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C57 129(2) . . ?
C56 C51 C57 111(2) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 C67 135(4) . . ?
C66 C61 C67 104(4) . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C61 C67 H67A 109.5 . . ?
C61 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C61 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C1 -155.9(2) . . . . ?
O3 Al1 O1 C1 101.4(2) . . . . ?
N2 Al1 O1 C1 -65.5(2) . . . . ?
N1 Al1 O1 C1 11.1(2) . . . . ?
Al1 Al1 O1 C1 96.0(2) 2_656 . . . ?
Al1 O1 C1 C6 -11.4(4) . . . . ?
Al1 O1 C1 C2 169.3(2) . . . . ?
O1 Al1 O2 C23 54.2(3) . . . . ?
O3 Al1 O2 C23 151.0(2) . . . . ?
O3 Al1 O2 C23 -130.3(2) 2_656 . . . ?
N2 Al1 O2 C23 -37.9(3) . . . . ?
N1 Al1 O2 C23 -19.4(6) . . . . ?
Al1 Al1 O2 C23 -169.0(2) 2_656 . . . ?
O1 C1 C2 C3 179.5(3) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
O1 C1 C2 C7 0.6(5) . . . . ?
C6 C1 C2 C7 -178.7(3) . . . . ?
O2 Al1 O3 C32 -127.4(2) . . . . ?
O1 Al1 O3 C32 -33.0(2) . . . . ?
O3 Al1 O3 C32 141.0(3) 2_656 . . . ?
N2 Al1 O3 C32 88.4(4) . . . . ?
N1 Al1 O3 C32 50.4(2) . . . . ?
Al1 Al1 O3 C32 141.0(3) 2_656 . . . ?
O2 Al1 O3 Al1 91.63(11) . . . 2_656 ?
O1 Al1 O3 Al1 -174.01(11) . . . 2_656 ?
O3 Al1 O3 Al1 0.0 2_656 . . 2_656 ?
N2 Al1 O3 Al1 -52.6(4) . . . 2_656 ?
N1 Al1 O3 Al1 -90.58(11) . . . 2_656 ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C7 C2 C3 C4 178.3(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C2 C3 C4 C11 178.9(4) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C11 C4 C5 C6 -178.9(3) . . . . ?
C4 C5 C6 C1 0.7(5) . . . . ?
C4 C5 C6 N1 177.8(3) . . . . ?
O1 C1 C6 C5 -179.6(3) . . . . ?
C2 C1 C6 C5 -0.3(5) . . . . ?
O1 C1 C6 N1 3.0(4) . . . . ?
C2 C1 C6 N1 -177.7(3) . . . . ?
C15 N1 C6 C5 -54.9(4) . . . . ?
Al1 N1 C6 C5 -172.2(3) . . . . ?
C15 N1 C6 C1 122.4(3) . . . . ?
Al1 N1 C6 C1 5.1(3) . . . . ?
C3 C2 C7 C8 122.7(4) . . . . ?
C1 C2 C7 C8 -58.4(4) . . . . ?
C3 C2 C7 C10 2.4(5) . . . . ?
C1 C2 C7 C10 -178.8(3) . . . . ?
C3 C2 C7 C9 -116.6(4) . . . . ?
C1 C2 C7 C9 62.2(4) . . . . ?
C5 C4 C11 C14 -169.9(9) . . . . ?
C3 C4 C11 C14 12.2(11) . . . . ?
C5 C4 C11 C12A -7.2(8) . . . . ?
C3 C4 C11 C12A 174.8(6) . . . . ?
C5 C4 C11 C13A 124.9(7) . . . . ?
C3 C4 C11 C13A -53.0(8) . . . . ?
C5 C4 C11 C12 -33.0(12) . . . . ?
C3 C4 C11 C12 149.0(12) . . . . ?
C5 C4 C11 C14A -120.5(5) . . . . ?
C3 C4 C11 C14A 61.6(6) . . . . ?
C5 C4 C11 C13 74.6(8) . . . . ?
C3 C4 C11 C13 -103.3(8) . . . . ?
C6 N1 C15 C16 -65.6(3) . . . . ?
Al1 N1 C15 C16 50.7(3) . . . . ?
C17 N2 C16 C15 173.7(3) . . . . ?
Al1 N2 C16 C15 7.3(3) . . . . ?
N1 C15 C16 N2 -37.7(3) . . . . ?
C16 N2 C17 C18 -175.4(3) . . . . ?
Al1 N2 C17 C18 -9.7(4) . . . . ?
N2 C17 C18 C23 -7.0(5) . . . . ?
N2 C17 C18 C19 171.0(3) . . . . ?
C23 C18 C19 C20 1.6(5) . . . . ?
C17 C18 C19 C20 -176.4(3) . . . . ?
C18 C19 C20 C21 -2.3(5) . . . . ?
C18 C19 C20 C28 174.5(3) . . . . ?
C19 C20 C21 C22 1.0(5) . . . . ?
C28 C20 C21 C22 -175.8(3) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C20 C21 C22 C24 -179.5(3) . . . . ?
Al1 O2 C23 C18 32.6(4) . . . . ?
Al1 O2 C23 C22 -149.0(2) . . . . ?
C19 C18 C23 O2 178.9(3) . . . . ?
C17 C18 C23 O2 -3.3(5) . . . . ?
C19 C18 C23 C22 0.5(4) . . . . ?
C17 C18 C23 C22 178.3(3) . . . . ?
C21 C22 C23 O2 179.9(3) . . . . ?
C24 C22 C23 O2 0.3(5) . . . . ?
C21 C22 C23 C18 -1.7(4) . . . . ?
C24 C22 C23 C18 178.8(3) . . . . ?
C21 C22 C24 C26 -122.5(4) . . . . ?
C23 C22 C24 C26 57.0(5) . . . . ?
C21 C22 C24 C27 115.5(4) . . . . ?
C23 C22 C24 C27 -65.0(4) . . . . ?
C21 C22 C24 C25 -3.8(5) . . . . ?
C23 C22 C24 C25 175.8(3) . . . . ?
C19 C20 C28 C30 30.8(6) . . . . ?
C21 C20 C28 C30 -152.6(4) . . . . ?
C19 C20 C28 C31 152.6(4) . . . . ?
C21 C20 C28 C31 -30.8(6) . . . . ?
C19 C20 C28 C29 -88.7(5) . . . . ?
C21 C20 C28 C29 87.9(5) . . . . ?
Al1 O3 C32 C33 129.8(2) . . . . ?
Al1 O3 C32 C33 -96.8(3) 2_656 . . . ?
O3 C32 C33 C34 -63.2(4) . . . . ?
O3 C32 C33 C38 118.4(3) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C32 C33 C34 C35 -179.2(3) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C35 C36 C37 1.2(7) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C36 C37 C38 C33 -1.5(5) . . . . ?
C34 C33 C38 C37 1.9(5) . . . . ?
C32 C33 C38 C37 -179.7(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C47 C41 C42 C43 179.1(14) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C47 C41 C46 C45 -179.1(13) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
C57 C51 C52 C53 175(2) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C57 C51 C56 C55 -176(2) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C67 C61 C62 C63 -167(5) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C67 C61 C66 C65 170(3) . . . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.054


####################################################################### 
# 
# 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_Al2OBn2
_database_code_depnum_ccdc_archive 'CCDC 1996839'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H94 Al2 Cl4 N4 O6'
_chemical_formula_weight         1415.36

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'





# start Validation Reply Form
_vrf_RINTA01_Al2OBn2             
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The crystal was weakly diffracting.

;
# end Validation Reply Form



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

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

_cell_length_a                   9.8297(11)
_cell_length_b                   29.388(8)
_cell_length_c                   25.847(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.656(9)
_cell_angle_gamma                90
_cell_volume                     7442(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1596
_cell_measurement_theta_min      3.4220
_cell_measurement_theta_max      66.7710

_exptl_crystal_description       rectangle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             3000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    2.110
_exptl_absorpt_correction_T_min  0.45211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_oxdiff_exptl_absorpt_empirical_full_max 1.593
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            48475
_diffrn_reflns_av_unetI/netI     0.2245
_diffrn_reflns_av_R_equivalents  0.2112
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.007
_diffrn_reflns_theta_max         66.592
_diffrn_reflns_theta_full        66.592
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13140
_reflns_number_gt                5061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13140
_refine_ls_number_parameters     888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2233
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.2770
_refine_ls_wR_factor_gt          0.2049
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.4718(2) 0.27394(10) 0.17961(8) 0.0518(6) Uani 1 1 d . . . . .
Al1 Al 0.4555(2) 0.24798(9) 0.35740(9) 0.0320(5) Uani 1 1 d . . . . .
O1 O 0.4575(5) 0.1858(2) 0.3542(2) 0.0345(13) Uani 1 1 d . . . . .
N1 N 0.4662(6) 0.2370(3) 0.4374(2) 0.0369(17) Uani 1 1 d . . . . .
H1 H 0.542445 0.255106 0.455187 0.044 Uiso 1 1 calc R U . . .
C1 C 0.4759(7) 0.1630(3) 0.3995(3) 0.036(2) Uani 1 1 d . . . . .
Cl2 Cl -0.0710(2) 0.25314(12) 0.14368(9) 0.0652(8) Uani 1 1 d . . . . .
Al2 Al 0.6577(2) 0.32129(10) 0.37076(9) 0.0334(6) Uani 1 1 d . . . . .
O2 O 0.4209(5) 0.2586(2) 0.2874(2) 0.0375(14) Uani 1 1 d . . . . .
N2 N 0.2528(6) 0.2445(3) 0.3651(3) 0.0363(16) Uani 1 1 d . . . . .
C2 C 0.4798(8) 0.1149(3) 0.4027(3) 0.038(2) Uani 1 1 d . . . . .
Cl3 Cl 0.6355(2) 0.29533(9) 0.54716(8) 0.0490(6) Uani 1 1 d . . . . .
O3 O 0.6536(5) 0.3840(2) 0.37169(19) 0.0331(13) Uani 1 1 d . . . . .
N3 N 0.6504(6) 0.3302(3) 0.2908(3) 0.0395(18) Uani 1 1 d . . . . .
H3 H 0.574256 0.311972 0.273161 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5136(8) 0.0960(3) 0.4511(3) 0.043(2) Uani 1 1 d . . . . .
H2 H 0.517921 0.063780 0.453828 0.051 Uiso 1 1 calc R U . . .
Cl4 Cl 1.1777(2) 0.31998(11) 0.58638(9) 0.0637(8) Uani 1 1 d . . . . .
O4 O 0.6905(5) 0.3111(2) 0.4407(2) 0.0365(14) Uani 1 1 d . . . . .
N4 N 0.8600(6) 0.3239(3) 0.3637(2) 0.0365(16) Uani 1 1 d . . . . .
C4 C 0.5420(8) 0.1220(4) 0.4969(3) 0.044(2) Uani 1 1 d . . . . .
O5 O 0.4698(5) 0.3119(2) 0.3718(2) 0.0331(13) Uani 1 1 d . . . . .
C5 C 0.5274(8) 0.1688(4) 0.4927(3) 0.044(2) Uani 1 1 d . . . . .
H5 H 0.542184 0.187301 0.522708 0.052 Uiso 1 1 calc R U . . .
O6 O 0.6441(5) 0.2576(2) 0.3565(2) 0.0341(13) Uani 1 1 d . . . . .
C6 C 0.4914(7) 0.1887(3) 0.4449(3) 0.0337(19) Uani 1 1 d . . . . .
C7 C 0.4455(8) 0.0862(3) 0.3553(3) 0.041(2) Uani 1 1 d . . . . .
C8 C 0.5540(8) 0.0935(3) 0.3153(3) 0.044(2) Uani 1 1 d . . . . .
H8A H 0.643836 0.083987 0.330715 0.066 Uiso 1 1 calc R U . . .
H8B H 0.556989 0.125806 0.305920 0.066 Uiso 1 1 calc R U . . .
H8C H 0.529374 0.075401 0.284103 0.066 Uiso 1 1 calc R U . . .
C9 C 0.3032(8) 0.0989(4) 0.3298(3) 0.051(3) Uani 1 1 d . . . . .
H9A H 0.285820 0.082067 0.297178 0.076 Uiso 1 1 calc R U . . .
H9B H 0.299807 0.131650 0.322652 0.076 Uiso 1 1 calc R U . . .
H9C H 0.233456 0.091049 0.353313 0.076 Uiso 1 1 calc R U . . .
C10 C 0.4434(9) 0.0355(4) 0.3686(4) 0.054(3) Uani 1 1 d . . . . .
H10A H 0.535576 0.025605 0.380874 0.082 Uiso 1 1 calc R U . . .
H10B H 0.411792 0.018103 0.337565 0.082 Uiso 1 1 calc R U . . .
H10C H 0.381404 0.030341 0.395849 0.082 Uiso 1 1 calc R U . . .
C11 C 0.5851(10) 0.0983(4) 0.5481(4) 0.049(2) Uani 1 1 d . . . . .
C12 C 0.4590(10) 0.0769(4) 0.5700(4) 0.068(3) Uani 1 1 d . . . . .
H12A H 0.389505 0.100438 0.573359 0.102 Uiso 1 1 calc R U . . .
H12B H 0.485062 0.063713 0.604200 0.102 Uiso 1 1 calc R U . . .
H12C H 0.421933 0.053047 0.546450 0.102 Uiso 1 1 calc R U . . .
C13 C 0.6919(10) 0.0615(4) 0.5408(4) 0.065(3) Uani 1 1 d . . . . .
H13A H 0.655039 0.039409 0.514868 0.097 Uiso 1 1 calc R U . . .
H13B H 0.714782 0.045874 0.573867 0.097 Uiso 1 1 calc R U . . .
H13C H 0.774200 0.075523 0.528906 0.097 Uiso 1 1 calc R U . . .
C14 C 0.6501(11) 0.1314(4) 0.5884(4) 0.069(3) Uani 1 1 d . . . . .
H14A H 0.727659 0.146618 0.574259 0.104 Uiso 1 1 calc R U . . .
H14B H 0.681885 0.114633 0.619856 0.104 Uiso 1 1 calc R U . . .
H14C H 0.582493 0.154129 0.596850 0.104 Uiso 1 1 calc R U . . .
C15 C 0.3339(7) 0.2511(3) 0.4559(3) 0.037(2) Uani 1 1 d . . . . .
H15A H 0.328643 0.284750 0.457384 0.044 Uiso 1 1 calc R U . . .
H15B H 0.324514 0.238929 0.491092 0.044 Uiso 1 1 calc R U . . .
C16 C 0.2212(8) 0.2328(3) 0.4182(3) 0.041(2) Uani 1 1 d . . . . .
H16A H 0.214661 0.199319 0.421916 0.049 Uiso 1 1 calc R U . . .
H16B H 0.132576 0.246285 0.425638 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1594(7) 0.2425(3) 0.3282(3) 0.036(2) Uani 1 1 d . . . . .
H17 H 0.069274 0.236438 0.337132 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1786(7) 0.2487(3) 0.2739(3) 0.0302(17) Uani 1 1 d . . . . .
C19 C 0.0616(7) 0.2470(3) 0.2382(3) 0.043(2) Uani 1 1 d . . . . .
H19 H -0.025392 0.240831 0.250216 0.051 Uiso 1 1 calc R U . . .
C20 C 0.0735(8) 0.2540(3) 0.1876(3) 0.044(2) Uani 1 1 d . . . . .
C21 C 0.2003(8) 0.2631(3) 0.1681(3) 0.038(2) Uani 1 1 d . . . . .
H21 H 0.206941 0.268527 0.132124 0.046 Uiso 1 1 calc R U . . .
C22 C 0.3143(8) 0.2640(3) 0.2028(3) 0.039(2) Uani 1 1 d . . . . .
C23 C 0.3089(7) 0.2557(3) 0.2570(3) 0.0318(18) Uani 1 1 d . . . . .
C24 C 0.6391(7) 0.4053(3) 0.3258(3) 0.035(2) Uani 1 1 d . . . . .
C25 C 0.6272(7) 0.3787(3) 0.2816(3) 0.0343(19) Uani 1 1 d . . . . .
C26 C 0.6034(7) 0.3969(3) 0.2316(3) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.593422 0.377347 0.202184 0.048 Uiso 1 1 calc R U . . .
C27 C 0.5947(7) 0.4437(3) 0.2255(3) 0.041(2) Uani 1 1 d . . . . .
C28 C 0.6157(7) 0.4702(3) 0.2699(3) 0.039(2) Uani 1 1 d . . . . .
H28 H 0.615407 0.502282 0.265740 0.047 Uiso 1 1 calc R U . . .
C29 C 0.6373(8) 0.4528(3) 0.3205(3) 0.041(2) Uani 1 1 d . . . . .
C30 C 0.5685(9) 0.4665(4) 0.1718(3) 0.053(3) Uani 1 1 d . . . . .
C31 C 0.5526(12) 0.4310(4) 0.1278(4) 0.072(3) Uani 1 1 d . . . . .
H31A H 0.638172 0.414111 0.126424 0.108 Uiso 1 1 calc R U . . .
H31B H 0.530434 0.446494 0.094635 0.108 Uiso 1 1 calc R U . . .
H31C H 0.478946 0.409807 0.134429 0.108 Uiso 1 1 calc R U . . .
C32 C 0.6856(9) 0.4970(4) 0.1614(4) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.694372 0.521156 0.187605 0.098 Uiso 1 1 calc R U . . .
H32B H 0.668848 0.510656 0.126839 0.098 Uiso 1 1 calc R U . . .
H32C H 0.770147 0.479213 0.162847 0.098 Uiso 1 1 calc R U . . .
C33 C 0.4351(9) 0.4928(4) 0.1692(4) 0.069(3) Uani 1 1 d . . . . .
H33A H 0.360029 0.472071 0.175336 0.103 Uiso 1 1 calc R U . . .
H33B H 0.418380 0.506790 0.134876 0.103 Uiso 1 1 calc R U . . .
H33C H 0.440772 0.516672 0.195860 0.103 Uiso 1 1 calc R U . . .
C34 C 0.6655(9) 0.4842(3) 0.3674(4) 0.043(2) Uani 1 1 d . . . . .
C35 C 0.5594(9) 0.4771(4) 0.4073(4) 0.052(2) Uani 1 1 d . . . . .
H35A H 0.468726 0.485570 0.391684 0.077 Uiso 1 1 calc R U . . .
H35B H 0.582886 0.496237 0.437799 0.077 Uiso 1 1 calc R U . . .
H35C H 0.559030 0.445098 0.417804 0.077 Uiso 1 1 calc R U . . .
C36 C 0.8092(8) 0.4728(4) 0.3934(4) 0.051(2) Uani 1 1 d . . . . .
H36A H 0.811090 0.441129 0.405185 0.077 Uiso 1 1 calc R U . . .
H36B H 0.829944 0.493015 0.423149 0.077 Uiso 1 1 calc R U . . .
H36C H 0.877447 0.477142 0.368192 0.077 Uiso 1 1 calc R U . . .
C37 C 0.6636(10) 0.5349(4) 0.3529(4) 0.059(3) Uani 1 1 d . . . . .
H37A H 0.733775 0.540898 0.328906 0.089 Uiso 1 1 calc R U . . .
H37B H 0.682002 0.553271 0.384320 0.089 Uiso 1 1 calc R U . . .
H37C H 0.573733 0.542907 0.336140 0.089 Uiso 1 1 calc R U . . .
C38 C 0.7829(7) 0.3157(3) 0.2730(3) 0.040(2) Uani 1 1 d . . . . .
H38A H 0.793569 0.327485 0.237700 0.048 Uiso 1 1 calc R U . . .
H38B H 0.788289 0.282054 0.272093 0.048 Uiso 1 1 calc R U . . .
C39 C 0.8942(7) 0.3347(3) 0.3113(3) 0.037(2) Uani 1 1 d . . . . .
H39A H 0.983424 0.321130 0.304874 0.045 Uiso 1 1 calc R U . . .
H39B H 0.900763 0.368126 0.307020 0.045 Uiso 1 1 calc R U . . .
C40 C 0.9539(7) 0.3263(3) 0.4010(3) 0.040(2) Uani 1 1 d . . . . .
H40 H 1.044570 0.331651 0.392282 0.047 Uiso 1 1 calc R U . . .
C41 C 0.9324(8) 0.3216(3) 0.4552(3) 0.042(2) Uani 1 1 d . . . . .
C42 C 1.0450(8) 0.3243(3) 0.4908(3) 0.043(2) Uani 1 1 d . . . . .
H42 H 1.132190 0.330433 0.478989 0.052 Uiso 1 1 calc R U . . .
C43 C 1.0336(8) 0.3185(4) 0.5419(3) 0.045(2) Uani 1 1 d . . . . .
C44 C 0.9071(8) 0.3098(3) 0.5601(3) 0.047(2) Uani 1 1 d . . . . .
H44 H 0.899055 0.306085 0.596251 0.056 Uiso 1 1 calc R U . . .
C45 C 0.7943(8) 0.3067(3) 0.5259(3) 0.039(2) Uani 1 1 d . . . . .
C46 C 0.8017(7) 0.3137(3) 0.4717(3) 0.037(2) Uani 1 1 d . . . . .
C47 C 0.3702(8) 0.3454(3) 0.3584(3) 0.042(2) Uani 1 1 d . . . . .
H47A H 0.288060 0.330249 0.341670 0.050 Uiso 1 1 calc R U . . .
H47B H 0.405827 0.366083 0.332404 0.050 Uiso 1 1 calc R U . . .
C48 C 0.3280(8) 0.3738(3) 0.4037(3) 0.039(2) Uani 1 1 d . . . . .
C49 C 0.2220(8) 0.4041(3) 0.3945(4) 0.047(2) Uani 1 1 d . . . . .
H49 H 0.178327 0.407215 0.360526 0.057 Uiso 1 1 calc R U . . .
C50 C 0.1795(9) 0.4298(4) 0.4347(4) 0.056(3) Uani 1 1 d . . . . .
H50 H 0.101652 0.448833 0.429003 0.067 Uiso 1 1 calc R U . . .
C51 C 0.2485(9) 0.4281(4) 0.4829(4) 0.066(3) Uani 1 1 d . . . . .
H51 H 0.221398 0.447150 0.509867 0.079 Uiso 1 1 calc R U . . .
C52 C 0.3574(8) 0.3987(4) 0.4924(4) 0.055(3) Uani 1 1 d . . . . .
H52 H 0.403427 0.396814 0.526048 0.066 Uiso 1 1 calc R U . . .
C53 C 0.3987(8) 0.3722(3) 0.4524(3) 0.042(2) Uani 1 1 d . . . . .
H53 H 0.475672 0.352723 0.458225 0.051 Uiso 1 1 calc R U . . .
C54 C 0.7442(7) 0.2240(3) 0.3702(3) 0.036(2) Uani 1 1 d . . . . .
H54A H 0.709978 0.203897 0.396981 0.043 Uiso 1 1 calc R U . . .
H54B H 0.827588 0.239251 0.385732 0.043 Uiso 1 1 calc R U . . .
C55 C 0.7820(7) 0.1947(3) 0.3243(3) 0.042(2) Uani 1 1 d . . . . .
C56 C 0.7129(8) 0.1982(3) 0.2757(3) 0.045(2) Uani 1 1 d . . . . .
H56 H 0.637971 0.218501 0.270142 0.054 Uiso 1 1 calc R U . . .
C57 C 0.7532(10) 0.1720(4) 0.2350(4) 0.056(3) Uani 1 1 d . . . . .
H57 H 0.707074 0.174598 0.201354 0.067 Uiso 1 1 calc R U . . .
C58 C 0.8625(9) 0.1416(4) 0.2439(4) 0.062(3) Uani 1 1 d . . . . .
H58 H 0.891458 0.123640 0.216299 0.074 Uiso 1 1 calc R U . . .
C59 C 0.9266(10) 0.1381(4) 0.2922(4) 0.059(3) Uani 1 1 d . . . . .
H59 H 0.998554 0.116734 0.298431 0.071 Uiso 1 1 calc R U . . .
C60 C 0.8898(8) 0.1647(4) 0.3320(4) 0.052(3) Uani 1 1 d . . . . .
H60 H 0.938567 0.162552 0.365234 0.062 Uiso 1 1 calc R U . . .
C61 C 0.9916(16) 0.0802(5) 0.4419(5) 0.113(6) Uani 1 1 d . . . . .
H61A H 0.948770 0.089260 0.407875 0.169 Uiso 1 1 calc R U . . .
H61B H 0.930328 0.059725 0.458851 0.169 Uiso 1 1 calc R U . . .
H61C H 1.077762 0.064450 0.437296 0.169 Uiso 1 1 calc R U . . .
C62 C 1.0190(12) 0.1212(5) 0.4745(4) 0.071(3) Uani 1 1 d . . . . .
C63 C 0.9112(10) 0.1514(4) 0.4805(4) 0.066(3) Uani 1 1 d . . . . .
H63 H 0.823769 0.146337 0.462969 0.080 Uiso 1 1 calc R U . . .
C64 C 0.9350(13) 0.1893(5) 0.5127(5) 0.081(4) Uani 1 1 d . . . . .
H64 H 0.864197 0.210759 0.516626 0.098 Uiso 1 1 calc R U . . .
C65 C 1.0610(13) 0.1954(5) 0.5388(5) 0.077(4) Uani 1 1 d . . . . .
H65 H 1.075964 0.220513 0.561657 0.093 Uiso 1 1 calc R U . . .
C66 C 1.1652(11) 0.1657(5) 0.5321(5) 0.076(4) Uani 1 1 d . . . . .
H66 H 1.252458 0.170334 0.549919 0.091 Uiso 1 1 calc R U . . .
C67 C 1.1429(11) 0.1291(4) 0.4995(4) 0.068(3) Uani 1 1 d . . . . .
H67 H 1.216062 0.108892 0.494353 0.081 Uiso 1 1 calc R U . . .
C68 C 0.7313(15) 0.3691(5) 0.6717(6) 0.100(5) Uani 1 1 d . . . . .
H68 H 0.663985 0.354389 0.690208 0.120 Uiso 1 1 calc R U . . .
C69 C 0.6930(13) 0.3913(6) 0.6233(7) 0.107(6) Uani 1 1 d . . . . .
H69 H 0.600845 0.391623 0.608946 0.129 Uiso 1 1 calc R U . . .
C70 C 0.9585(14) 0.3901(5) 0.6631(5) 0.092(5) Uani 1 1 d . . . . .
H70 H 1.051433 0.390002 0.676427 0.111 Uiso 1 1 calc R U . . .
C71 C 0.9259(14) 0.4106(5) 0.6180(6) 0.089(5) Uani 1 1 d . . . . .
H71 H 0.995417 0.424250 0.599706 0.107 Uiso 1 1 calc R U . . .
C72 C 0.8651(14) 0.3690(5) 0.6913(5) 0.086(4) Uani 1 1 d . . . . .
H72 H 0.892043 0.354832 0.723561 0.103 Uiso 1 1 calc R U . . .
C73 C 0.7957(17) 0.4123(5) 0.5981(5) 0.088(4) Uani 1 1 d . . . . .
C74 C 0.769(2) 0.4364(7) 0.5449(7) 0.198(12) Uani 1 1 d . . . . .
H74A H 0.670730 0.435593 0.534220 0.297 Uiso 1 1 calc R U . . .
H74B H 0.799188 0.468103 0.548000 0.297 Uiso 1 1 calc R U . . .
H74C H 0.818919 0.420757 0.518949 0.297 Uiso 1 1 calc R U . . .
C75 C 1.2183(14) 0.5022(5) 0.2985(5) 0.094(4) Uani 1 1 d . . . . .
H75A H 1.208581 0.498612 0.335685 0.141 Uiso 1 1 calc R U . . .
H75B H 1.168021 0.529219 0.285586 0.141 Uiso 1 1 calc R U . . .
H75C H 1.315048 0.505603 0.292694 0.141 Uiso 1 1 calc R U . . .
C76 C 1.1625(11) 0.4613(4) 0.2703(4) 0.063(3) Uani 1 1 d . . . . .
C77 C 1.2482(9) 0.4262(4) 0.2579(4) 0.057(3) Uani 1 1 d . . . . .
H77 H 1.343544 0.428504 0.266902 0.068 Uiso 1 1 calc R U . . .
C78 C 1.1963(10) 0.3879(4) 0.2324(4) 0.061(3) Uani 1 1 d . . . . .
H78 H 1.255256 0.363484 0.225203 0.073 Uiso 1 1 calc R U . . .
C79 C 1.0613(12) 0.3852(5) 0.2179(4) 0.076(4) Uani 1 1 d . . . . .
H79 H 1.025365 0.358839 0.200491 0.091 Uiso 1 1 calc R U . . .
C80 C 0.9764(11) 0.4202(6) 0.2280(5) 0.084(5) Uani 1 1 d . . . . .
H80 H 0.882493 0.418406 0.216233 0.100 Uiso 1 1 calc R U . . .
C81 C 1.0251(11) 0.4588(5) 0.2554(4) 0.071(4) Uani 1 1 d . . . . .
H81 H 0.964805 0.482552 0.263522 0.085 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C22 1.729(8) . ?
Al1 O1 1.830(6) . ?
Al1 O2 1.840(5) . ?
Al1 O6 1.878(5) . ?
Al1 O5 1.919(6) . ?
Al1 N2 2.020(6) . ?
Al1 N1 2.088(7) . ?
O1 C1 1.347(9) . ?
N1 C6 1.451(11) . ?
N1 C15 1.481(9) . ?
N1 H1 1.0000 . ?
C1 C6 1.394(11) . ?
C1 C2 1.415(13) . ?
Cl2 C20 1.746(8) . ?
Al2 O4 1.834(6) . ?
Al2 O3 1.844(6) . ?
Al2 O5 1.870(5) . ?
Al2 O6 1.911(7) . ?
Al2 N4 2.012(6) . ?
Al2 N3 2.080(7) . ?
O2 C23 1.301(9) . ?
N2 C17 1.270(10) . ?
N2 C16 1.474(10) . ?
C2 C3 1.386(12) . ?
C2 C7 1.504(12) . ?
Cl3 C45 1.729(8) . ?
O3 C24 1.337(10) . ?
N3 C25 1.458(11) . ?
N3 C38 1.479(9) . ?
N3 H3 1.0000 . ?
C3 C4 1.417(13) . ?
C3 H2 0.9500 . ?
Cl4 C43 1.750(8) . ?
O4 C46 1.304(9) . ?
N4 C40 1.283(10) . ?
N4 C39 1.457(9) . ?
C4 C5 1.384(14) . ?
C4 C11 1.527(12) . ?
O5 C47 1.412(10) . ?
C5 C6 1.386(11) . ?
C5 H5 0.9500 . ?
O6 C54 1.417(9) . ?
C7 C10 1.529(14) . ?
C7 C9 1.543(11) . ?
C7 C8 1.559(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.526(14) . ?
C11 C13 1.530(14) . ?
C11 C12 1.537(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.514(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.444(11) . ?
C17 H17 0.9500 . ?
C18 C23 1.401(10) . ?
C18 C19 1.416(10) . ?
C19 C20 1.338(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(11) . ?
C21 C22 1.378(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.428(11) . ?
C24 C25 1.382(12) . ?
C24 C29 1.403(13) . ?
C25 C26 1.401(12) . ?
C26 C27 1.387(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(12) . ?
C27 C30 1.542(12) . ?
C28 C29 1.406(12) . ?
C28 H28 0.9500 . ?
C29 C34 1.531(13) . ?
C30 C32 1.502(13) . ?
C30 C33 1.520(13) . ?
C30 C31 1.542(15) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C37 1.537(14) . ?
C34 C35 1.539(11) . ?
C34 C36 1.550(12) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.521(10) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.439(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(12) . ?
C41 C46 1.405(11) . ?
C42 C43 1.346(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(12) . ?
C44 C45 1.365(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.424(11) . ?
C47 C48 1.524(12) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.376(12) . ?
C48 C53 1.387(11) . ?
C49 C50 1.377(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.370(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.383(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.537(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.381(13) . ?
C55 C56 1.383(12) . ?
C56 C57 1.387(13) . ?
C56 H56 0.9500 . ?
C57 C58 1.401(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.356(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.364(14) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.482(18) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C67 1.352(16) . ?
C62 C63 1.402(15) . ?
C63 C64 1.400(17) . ?
C63 H63 0.9500 . ?
C64 C65 1.372(17) . ?
C64 H64 0.9500 . ?
C65 C66 1.368(16) . ?
C65 H65 0.9500 . ?
C66 C67 1.374(17) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C72 1.370(18) . ?
C68 C69 1.44(2) . ?
C68 H68 0.9500 . ?
C69 C73 1.39(2) . ?
C69 H69 0.9500 . ?
C70 C71 1.330(19) . ?
C70 C72 1.366(18) . ?
C70 H70 0.9500 . ?
C71 C73 1.341(18) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 C74 1.55(2) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.485(17) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C81 1.376(15) . ?
C76 C77 1.388(15) . ?
C77 C78 1.380(15) . ?
C77 H77 0.9500 . ?
C78 C79 1.352(14) . ?
C78 H78 0.9500 . ?
C79 C80 1.362(18) . ?
C79 H79 0.9500 . ?
C80 C81 1.400(18) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 97.2(3) . . ?
O1 Al1 O6 97.8(3) . . ?
O2 Al1 O6 93.8(2) . . ?
O1 Al1 O5 170.4(3) . . ?
O2 Al1 O5 91.8(3) . . ?
O6 Al1 O5 78.4(2) . . ?
O1 Al1 N2 88.2(3) . . ?
O2 Al1 N2 90.0(3) . . ?
O6 Al1 N2 172.5(3) . . ?
O5 Al1 N2 95.1(3) . . ?
O1 Al1 N1 83.7(3) . . ?
O2 Al1 N1 172.2(3) . . ?
O6 Al1 N1 93.7(3) . . ?
O5 Al1 N1 87.8(3) . . ?
N2 Al1 N1 82.3(3) . . ?
C1 O1 Al1 117.3(5) . . ?
C6 N1 C15 112.2(6) . . ?
C6 N1 Al1 106.1(5) . . ?
C15 N1 Al1 107.4(5) . . ?
C6 N1 H1 110.3 . . ?
C15 N1 H1 110.3 . . ?
Al1 N1 H1 110.3 . . ?
O1 C1 C6 117.4(8) . . ?
O1 C1 C2 123.3(7) . . ?
C6 C1 C2 119.3(7) . . ?
O4 Al2 O3 98.8(3) . . ?
O4 Al2 O5 93.2(2) . . ?
O3 Al2 O5 97.1(3) . . ?
O4 Al2 O6 91.9(3) . . ?
O3 Al2 O6 168.8(3) . . ?
O5 Al2 O6 78.7(2) . . ?
O4 Al2 N4 90.0(3) . . ?
O3 Al2 N4 89.2(3) . . ?
O5 Al2 N4 172.4(3) . . ?
O6 Al2 N4 94.3(3) . . ?
O4 Al2 N3 171.6(3) . . ?
O3 Al2 N3 83.5(3) . . ?
O5 Al2 N3 94.5(3) . . ?
O6 Al2 N3 86.4(3) . . ?
N4 Al2 N3 81.9(3) . . ?
C23 O2 Al1 131.5(5) . . ?
C17 N2 C16 119.6(7) . . ?
C17 N2 Al1 126.0(6) . . ?
C16 N2 Al1 112.8(5) . . ?
C3 C2 C1 117.2(8) . . ?
C3 C2 C7 122.2(9) . . ?
C1 C2 C7 120.6(7) . . ?
C24 O3 Al2 117.1(5) . . ?
C25 N3 C38 111.2(7) . . ?
C25 N3 Al2 106.1(5) . . ?
C38 N3 Al2 108.1(5) . . ?
C25 N3 H3 110.4 . . ?
C38 N3 H3 110.4 . . ?
Al2 N3 H3 110.4 . . ?
C2 C3 C4 123.6(9) . . ?
C2 C3 H2 118.2 . . ?
C4 C3 H2 118.2 . . ?
C46 O4 Al2 131.9(5) . . ?
C40 N4 C39 118.7(7) . . ?
C40 N4 Al2 126.2(5) . . ?
C39 N4 Al2 113.4(5) . . ?
C5 C4 C3 117.2(8) . . ?
C5 C4 C11 122.8(9) . . ?
C3 C4 C11 120.0(9) . . ?
C47 O5 Al2 124.0(5) . . ?
C47 O5 Al1 126.6(5) . . ?
Al2 O5 Al1 101.5(3) . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C54 O6 Al1 124.0(5) . . ?
C54 O6 Al2 126.7(5) . . ?
Al1 O6 Al2 101.5(3) . . ?
C5 C6 C1 121.7(9) . . ?
C5 C6 N1 124.0(8) . . ?
C1 C6 N1 114.3(7) . . ?
C2 C7 C10 111.7(7) . . ?
C2 C7 C9 110.4(8) . . ?
C10 C7 C9 107.7(8) . . ?
C2 C7 C8 110.0(7) . . ?
C10 C7 C8 107.8(7) . . ?
C9 C7 C8 109.2(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C4 111.8(9) . . ?
C14 C11 C13 106.4(8) . . ?
C4 C11 C13 111.1(8) . . ?
C14 C11 C12 108.4(9) . . ?
C4 C11 C12 109.3(8) . . ?
C13 C11 C12 109.8(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 108.0(6) . . ?
N1 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
N1 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
N2 C16 C15 108.5(6) . . ?
N2 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
N2 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C18 125.4(7) . . ?
N2 C17 H17 117.3 . . ?
C18 C17 H17 117.3 . . ?
C23 C18 C19 121.2(7) . . ?
C23 C18 C17 121.1(7) . . ?
C19 C18 C17 117.7(7) . . ?
C20 C19 C18 120.0(7) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 122.0(8) . . ?
C19 C20 Cl2 120.2(7) . . ?
C21 C20 Cl2 117.8(6) . . ?
C22 C21 C20 117.8(8) . . ?
C22 C21 H21 121.1 . . ?
C20 C21 H21 121.1 . . ?
C21 C22 C23 122.9(7) . . ?
C21 C22 Cl1 118.8(6) . . ?
C23 C22 Cl1 118.3(6) . . ?
O2 C23 C18 124.8(7) . . ?
O2 C23 C22 119.0(6) . . ?
C18 C23 C22 116.0(7) . . ?
O3 C24 C25 117.7(8) . . ?
O3 C24 C29 123.4(7) . . ?
C25 C24 C29 118.8(8) . . ?
C24 C25 C26 123.0(9) . . ?
C24 C25 N3 114.6(7) . . ?
C26 C25 N3 122.3(8) . . ?
C27 C26 C25 119.1(8) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 117.3(8) . . ?
C26 C27 C30 122.5(9) . . ?
C28 C27 C30 120.2(9) . . ?
C27 C28 C29 124.6(9) . . ?
C27 C28 H28 117.7 . . ?
C29 C28 H28 117.7 . . ?
C24 C29 C28 116.9(8) . . ?
C24 C29 C34 121.6(8) . . ?
C28 C29 C34 121.5(9) . . ?
C32 C30 C33 111.0(10) . . ?
C32 C30 C31 107.8(9) . . ?
C33 C30 C31 106.1(8) . . ?
C32 C30 C27 110.3(7) . . ?
C33 C30 C27 110.0(7) . . ?
C31 C30 C27 111.6(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 C37 113.2(8) . . ?
C29 C34 C35 111.1(7) . . ?
C37 C34 C35 107.4(8) . . ?
C29 C34 C36 108.2(7) . . ?
C37 C34 C36 107.9(8) . . ?
C35 C34 C36 108.9(7) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 C39 107.3(7) . . ?
N3 C38 H38A 110.3 . . ?
C39 C38 H38A 110.3 . . ?
N3 C38 H38B 110.3 . . ?
C39 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
N4 C39 C38 108.4(6) . . ?
N4 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
N4 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
N4 C40 C41 124.9(7) . . ?
N4 C40 H40 117.5 . . ?
C41 C40 H40 117.5 . . ?
C42 C41 C46 120.6(8) . . ?
C42 C41 C40 118.0(7) . . ?
C46 C41 C40 121.4(7) . . ?
C43 C42 C41 121.3(8) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C42 C43 C44 120.3(8) . . ?
C42 C43 Cl4 120.9(7) . . ?
C44 C43 Cl4 118.8(6) . . ?
C45 C44 C43 119.8(8) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 121.6(8) . . ?
C44 C45 Cl3 120.9(7) . . ?
C46 C45 Cl3 117.5(6) . . ?
O4 C46 C41 124.4(7) . . ?
O4 C46 C45 119.3(7) . . ?
C41 C46 C45 116.3(7) . . ?
O5 C47 C48 114.7(7) . . ?
O5 C47 H47A 108.6 . . ?
C48 C47 H47A 108.6 . . ?
O5 C47 H47B 108.6 . . ?
C48 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C49 C48 C53 119.8(9) . . ?
C49 C48 C47 118.0(8) . . ?
C53 C48 C47 122.1(8) . . ?
C48 C49 C50 119.7(9) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?
C51 C50 C49 120.5(10) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.3(10) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 119.4(9) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C48 120.1(9) . . ?
C52 C53 H53 119.9 . . ?
C48 C53 H53 119.9 . . ?
O6 C54 C55 113.9(6) . . ?
O6 C54 H54A 108.8 . . ?
C55 C54 H54A 108.8 . . ?
O6 C54 H54B 108.8 . . ?
C55 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
C60 C55 C56 119.6(9) . . ?
C60 C55 C54 118.5(8) . . ?
C56 C55 C54 121.9(8) . . ?
C55 C56 C57 119.9(10) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 C58 119.4(10) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C59 C58 C57 119.5(9) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 121.3(10) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C55 120.2(10) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C67 C62 C63 119.8(13) . . ?
C67 C62 C61 121.8(13) . . ?
C63 C62 C61 118.4(13) . . ?
C64 C63 C62 118.7(11) . . ?
C64 C63 H63 120.7 . . ?
C62 C63 H63 120.7 . . ?
C65 C64 C63 119.7(12) . . ?
C65 C64 H64 120.1 . . ?
C63 C64 H64 120.1 . . ?
C66 C65 C64 120.7(14) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C67 119.6(12) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C62 C67 C66 121.4(12) . . ?
C62 C67 H67 119.3 . . ?
C66 C67 H67 119.3 . . ?
C72 C68 C69 119.9(15) . . ?
C72 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C73 C69 C68 117.5(13) . . ?
C73 C69 H69 121.3 . . ?
C68 C69 H69 121.3 . . ?
C71 C70 C72 123.4(14) . . ?
C71 C70 H70 118.3 . . ?
C72 C70 H70 118.3 . . ?
C70 C71 C73 120.5(17) . . ?
C70 C71 H71 119.8 . . ?
C73 C71 H71 119.8 . . ?
C70 C72 C68 118.0(14) . . ?
C70 C72 H72 121.0 . . ?
C68 C72 H72 121.0 . . ?
C71 C73 C69 120.8(16) . . ?
C71 C73 C74 116.5(18) . . ?
C69 C73 C74 122.6(17) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C76 C77 119.7(12) . . ?
C81 C76 C75 119.8(12) . . ?
C77 C76 C75 120.6(11) . . ?
C78 C77 C76 120.7(10) . . ?
C78 C77 H77 119.7 . . ?
C76 C77 H77 119.7 . . ?
C79 C78 C77 119.7(12) . . ?
C79 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C78 C79 C80 120.3(14) . . ?
C78 C79 H79 119.8 . . ?
C80 C79 H79 119.8 . . ?
C79 C80 C81 121.3(11) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C76 C81 C80 118.2(12) . . ?
C76 C81 H81 120.9 . . ?
C80 C81 H81 120.9 . . ?

_refine_diff_density_max         0.402
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.084


####################################################################### 
# 
# 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_Al1OMe2
_database_code_depnum_ccdc_archive 'CCDC 1996838'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_Al1OMe2             
;
PROBLEM: Atom C25 has ADP max/min Ratio ..... 4.2 prolat
RESPONSE: This is related to the less than ideal disorder in the tBu group (C24)
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H49 Al N2 O3'
_chemical_formula_weight         536.71

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

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








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

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

_cell_length_a                   12.4849(9)
_cell_length_b                   14.4299(9)
_cell_length_c                   18.0897(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.719(6)
_cell_angle_gamma                90
_cell_volume                     3257.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2709
_cell_measurement_theta_min      4.6830
_cell_measurement_theta_max      69.4290

_exptl_crystal_description       cube
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             1168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_min  0.73524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.695
_oxdiff_exptl_absorpt_empirical_full_max 1.559
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            10718
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.542
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_full        66.600
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             5621
_reflns_number_gt                3382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;

_refine_special_details          
; 
Methyl groups of one tBu (C24) groups disordered over 
two positions (55:45), minor component treated isotropically.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0703P)²+10.5144P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5621
_refine_ls_number_parameters     372
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1502
_refine_ls_R_factor_gt           0.0925
_refine_ls_wR_factor_ref         0.2491
_refine_ls_wR_factor_gt          0.2158
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.47958(12) 0.60021(10) 0.49240(8) 0.0297(4) Uani 1 1 d . . . . .
O1 O 0.3842(3) 0.6714(3) 0.43831(18) 0.0347(8) Uani 1 1 d . . . . .
N1 N 0.3545(3) 0.5859(3) 0.5647(2) 0.0318(10) Uani 1 1 d . . . . .
H1 H 0.335177 0.518897 0.568742 0.038 Uiso 1 1 calc R U . . .
C1 C 0.2871(4) 0.6816(4) 0.4654(3) 0.0334(11) Uani 1 1 d . . . . .
O2 O 0.5962(3) 0.6309(2) 0.43797(17) 0.0319(8) Uani 1 1 d . . . . .
N2 N 0.5112(3) 0.7065(3) 0.5610(2) 0.0356(10) Uani 1 1 d . . . . .
C2 C 0.2051(4) 0.7353(4) 0.4311(3) 0.0367(12) Uani 1 1 d . . . . .
O3 O 0.4452(3) 0.4876(2) 0.44671(17) 0.0302(8) Uani 1 1 d . . . . .
C3 C 0.1051(4) 0.7356(4) 0.4634(3) 0.0406(13) Uani 1 1 d . . . . .
H3 H 0.049390 0.770687 0.439949 0.049 Uiso 1 1 calc R U . . .
C4 C 0.0812(4) 0.6874(4) 0.5288(3) 0.0376(12) Uani 1 1 d . . . . .
C5 C 0.1644(4) 0.6380(4) 0.5626(3) 0.0356(12) Uani 1 1 d . . . . .
H5 H 0.152561 0.605083 0.607083 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2641(4) 0.6365(4) 0.5321(3) 0.0323(11) Uani 1 1 d . . . . .
C7 C 0.2260(5) 0.7871(4) 0.3590(3) 0.0449(14) Uani 1 1 d . . . . .
C8 C 0.2505(6) 0.7163(5) 0.2986(3) 0.0555(17) Uani 1 1 d . . . . .
H8A H 0.314127 0.680369 0.313566 0.083 Uiso 1 1 calc R U . . .
H8B H 0.263814 0.748872 0.252228 0.083 Uiso 1 1 calc R U . . .
H8C H 0.189253 0.674468 0.291404 0.083 Uiso 1 1 calc R U . . .
C9 C 0.3214(5) 0.8530(4) 0.3694(4) 0.0571(17) Uani 1 1 d . . . . .
H9A H 0.305909 0.898301 0.408007 0.086 Uiso 1 1 calc R U . . .
H9B H 0.333888 0.885349 0.322871 0.086 Uiso 1 1 calc R U . . .
H9C H 0.385406 0.817374 0.384130 0.086 Uiso 1 1 calc R U . . .
C10 C 0.1289(6) 0.8448(5) 0.3326(4) 0.0630(19) Uani 1 1 d . . . . .
H10A H 0.067929 0.803637 0.322094 0.095 Uiso 1 1 calc R U . . .
H10B H 0.146591 0.878651 0.287651 0.095 Uiso 1 1 calc R U . . .
H10C H 0.110297 0.888952 0.371351 0.095 Uiso 1 1 calc R U . . .
C11 C -0.0329(5) 0.6876(5) 0.5566(3) 0.0511(16) Uani 1 1 d . . . . .
C12 C -0.0442(5) 0.6303(6) 0.6260(4) 0.068(2) Uani 1 1 d . . . . .
H12A H -0.023026 0.566214 0.616234 0.102 Uiso 1 1 calc R U . . .
H12B H -0.118925 0.631704 0.641092 0.102 Uiso 1 1 calc R U . . .
H12C H 0.002024 0.656037 0.665680 0.102 Uiso 1 1 calc R U . . .
C13 C -0.1077(6) 0.6456(7) 0.4966(4) 0.088(3) Uani 1 1 d . . . . .
H13A H -0.086131 0.581565 0.486949 0.132 Uiso 1 1 calc R U . . .
H13B H -0.103084 0.682048 0.451033 0.132 Uiso 1 1 calc R U . . .
H13C H -0.181555 0.646531 0.513386 0.132 Uiso 1 1 calc R U . . .
C14 C -0.0701(7) 0.7858(6) 0.5703(5) 0.090(3) Uani 1 1 d . . . . .
H14A H -0.146075 0.785207 0.582578 0.135 Uiso 1 1 calc R U . . .
H14B H -0.060570 0.823095 0.525752 0.135 Uiso 1 1 calc R U . . .
H14C H -0.027912 0.812590 0.611566 0.135 Uiso 1 1 calc R U . . .
C15 C 0.3907(4) 0.6208(4) 0.6382(3) 0.0395(13) Uani 1 1 d . . . . .
H15A H 0.441627 0.576501 0.661902 0.047 Uiso 1 1 calc R U . . .
H15B H 0.328647 0.628046 0.670593 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4444(5) 0.7131(4) 0.6271(3) 0.0443(14) Uani 1 1 d . . . . .
H16A H 0.389788 0.762209 0.619946 0.053 Uiso 1 1 calc R U . . .
H16B H 0.489754 0.728870 0.671168 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5654(4) 0.7776(4) 0.5429(3) 0.0393(13) Uani 1 1 d . . . . .
H17 H 0.568072 0.828179 0.576556 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6231(4) 0.7872(4) 0.4752(3) 0.0372(12) Uani 1 1 d . . . . .
C19 C 0.6706(5) 0.8748(4) 0.4622(3) 0.0434(14) Uani 1 1 d . . . . .
H19 H 0.666469 0.921827 0.498790 0.052 Uiso 1 1 calc R U . . .
C20 C 0.7223(5) 0.8930(4) 0.3981(3) 0.0494(15) Uani 1 1 d . . . . .
C21 C 0.7254(5) 0.8215(4) 0.3459(3) 0.0457(14) Uani 1 1 d . . . . .
H21 H 0.759478 0.834001 0.300732 0.055 Uiso 1 1 calc R U . . .
C22 C 0.6827(4) 0.7341(4) 0.3552(3) 0.0381(13) Uani 1 1 d . . . . .
C23 C 0.6329(4) 0.7147(3) 0.4232(3) 0.0311(11) Uani 1 1 d . . . . .
C24 C 0.7745(3) 0.9871(3) 0.38412(19) 0.072(2) Uani 1 1 d D . . . .
C25 C 0.6928(6) 1.0671(5) 0.3846(12) 0.116(8) Uani 0.55 1 d D . P A 1
H25A H 0.653149 1.064963 0.430541 0.174 Uiso 0.55 1 calc R U P A 1
H25B H 0.642704 1.060837 0.342213 0.174 Uiso 0.55 1 calc R U P A 1
H25C H 0.730714 1.126390 0.381529 0.174 Uiso 0.55 1 calc R U P A 1
C26 C 0.8607(6) 1.0041(8) 0.4453(4) 0.087(5) Uani 0.55 1 d D . P A 1
H26A H 0.891270 1.066070 0.439445 0.131 Uiso 0.55 1 calc R U P A 1
H26B H 0.917416 0.957515 0.441632 0.131 Uiso 0.55 1 calc R U P A 1
H26C H 0.828148 0.999374 0.493813 0.131 Uiso 0.55 1 calc R U P A 1
C27 C 0.8415(6) 0.9912(8) 0.3141(3) 0.056(3) Uani 0.55 1 d D . P A 1
H27A H 0.794100 0.984642 0.270200 0.084 Uiso 0.55 1 calc R U P A 1
H27B H 0.894052 0.940797 0.315266 0.084 Uiso 0.55 1 calc R U P A 1
H27C H 0.878835 1.050863 0.312191 0.084 Uiso 0.55 1 calc R U P A 1
C28 C 0.6900(5) 0.6604(4) 0.2948(3) 0.0438(14) Uani 1 1 d . . . . .
C29 C 0.5801(5) 0.6177(5) 0.2768(3) 0.0525(17) Uani 1 1 d . . . . .
H29A H 0.553053 0.587497 0.321077 0.079 Uiso 1 1 calc R U . . .
H29B H 0.586608 0.571747 0.237316 0.079 Uiso 1 1 calc R U . . .
H29C H 0.530102 0.666486 0.260554 0.079 Uiso 1 1 calc R U . . .
C30 C 0.7703(5) 0.5850(4) 0.3193(3) 0.0489(15) Uani 1 1 d . . . . .
H30A H 0.842880 0.610885 0.320944 0.073 Uiso 1 1 calc R U . . .
H30B H 0.766689 0.533433 0.284060 0.073 Uiso 1 1 calc R U . . .
H30C H 0.752516 0.562502 0.368578 0.073 Uiso 1 1 calc R U . . .
C31 C 0.7320(6) 0.7003(5) 0.2221(3) 0.063(2) Uani 1 1 d . . . . .
H31A H 0.686319 0.752034 0.205676 0.095 Uiso 1 1 calc R U . . .
H31B H 0.730697 0.651885 0.184075 0.095 Uiso 1 1 calc R U . . .
H31C H 0.805644 0.722353 0.230275 0.095 Uiso 1 1 calc R U . . .
C32 C 0.3539(5) 0.4702(4) 0.4002(3) 0.0431(14) Uani 1 1 d . . . . .
H32A H 0.289171 0.489350 0.425407 0.065 Uiso 1 1 calc R U . . .
H32B H 0.349782 0.403847 0.388897 0.065 Uiso 1 1 calc R U . . .
H32C H 0.359828 0.505358 0.354155 0.065 Uiso 1 1 calc R U . . .
C25A C 0.7563(14) 1.0563(6) 0.4473(4) 0.079(5) Uiso 0.45 1 d D . P A 2
H25D H 0.773930 1.119035 0.430834 0.118 Uiso 0.45 1 calc R U P A 2
H25E H 0.802302 1.039809 0.490152 0.118 Uiso 0.45 1 calc R U P A 2
H25F H 0.681055 1.054152 0.461199 0.118 Uiso 0.45 1 calc R U P A 2
C26A C 0.8833(5) 0.986(2) 0.3462(6) 0.117(10) Uiso 0.45 1 d D . P A 2
H26D H 0.903717 1.049300 0.333427 0.175 Uiso 0.45 1 calc R U P A 2
H26E H 0.877488 0.948314 0.301108 0.175 Uiso 0.45 1 calc R U P A 2
H26F H 0.937845 0.959124 0.379935 0.175 Uiso 0.45 1 calc R U P A 2
C27A C 0.6939(7) 1.0286(10) 0.3271(5) 0.116(8) Uiso 0.45 1 d D . P A 2
H27D H 0.620834 1.018690 0.343678 0.174 Uiso 0.45 1 calc R U P A 2
H27E H 0.702466 0.998184 0.279131 0.174 Uiso 0.45 1 calc R U P A 2
H27F H 0.707295 1.095149 0.322039 0.174 Uiso 0.45 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.833(4) . ?
Al1 O2 1.836(3) . ?
Al1 O3 1.868(4) . ?
Al1 O3 1.908(4) 3_666 ?
Al1 N2 2.005(4) . ?
Al1 N1 2.077(4) . ?
Al1 Al1 2.948(3) 3_666 ?
O1 C1 1.330(6) . ?
N1 C6 1.453(6) . ?
N1 C15 1.481(6) . ?
N1 H1 1.0000 . ?
C1 C6 1.408(7) . ?
C1 C2 1.414(7) . ?
O2 C23 1.324(6) . ?
N2 C17 1.278(7) . ?
N2 C16 1.481(6) . ?
C2 C3 1.394(7) . ?
C2 C7 1.532(7) . ?
O3 C32 1.418(6) . ?
C3 C4 1.412(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 C11 1.524(8) . ?
C5 C6 1.377(7) . ?
C5 H5 0.9500 . ?
C7 C9 1.531(9) . ?
C7 C8 1.533(8) . ?
C7 C10 1.534(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.513(9) . ?
C11 C14 1.514(10) . ?
C11 C13 1.535(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.508(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.446(8) . ?
C17 H17 0.9500 . ?
C18 C23 1.415(7) . ?
C18 C19 1.419(8) . ?
C19 C20 1.369(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(8) . ?
C20 C24 1.530(7) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.422(7) . ?
C22 C28 1.528(8) . ?
C24 C25 1.5400(2) . ?
C24 C27A 1.5400(2) . ?
C24 C25A 1.5400(2) . ?
C24 C26A 1.5400(3) . ?
C24 C26 1.5400(2) . ?
C24 C27 1.5400(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.531(8) . ?
C28 C30 1.535(8) . ?
C28 C31 1.543(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 95.23(16) . . ?
O1 Al1 O3 96.57(17) . . ?
O2 Al1 O3 98.54(16) . . ?
O1 Al1 O3 168.86(18) . 3_666 ?
O2 Al1 O3 94.89(16) . 3_666 ?
O3 Al1 O3 77.32(16) . 3_666 ?
O1 Al1 N2 90.83(18) . . ?
O2 Al1 N2 90.16(18) . . ?
O3 Al1 N2 167.99(18) . . ?
O3 Al1 N2 93.78(17) 3_666 . ?
O1 Al1 N1 84.43(16) . . ?
O2 Al1 N1 170.01(18) . . ?
O3 Al1 N1 91.41(17) . . ?
O3 Al1 N1 86.41(16) 3_666 . ?
N2 Al1 N1 79.87(18) . . ?
O1 Al1 Al1 135.02(15) . 3_666 ?
O2 Al1 Al1 98.58(13) . 3_666 ?
O3 Al1 Al1 39.14(11) . 3_666 ?
O3 Al1 Al1 38.17(10) 3_666 3_666 ?
N2 Al1 Al1 131.48(15) . 3_666 ?
N1 Al1 Al1 88.57(14) . 3_666 ?
C1 O1 Al1 116.7(3) . . ?
C6 N1 C15 114.0(4) . . ?
C6 N1 Al1 106.5(3) . . ?
C15 N1 Al1 108.5(3) . . ?
C6 N1 H1 109.3 . . ?
C15 N1 H1 109.3 . . ?
Al1 N1 H1 109.3 . . ?
O1 C1 C6 118.5(5) . . ?
O1 C1 C2 123.7(5) . . ?
C6 C1 C2 117.8(5) . . ?
C23 O2 Al1 127.9(3) . . ?
C17 N2 C16 118.1(5) . . ?
C17 N2 Al1 123.5(4) . . ?
C16 N2 Al1 116.3(3) . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 C7 122.2(5) . . ?
C1 C2 C7 120.1(5) . . ?
C32 O3 Al1 125.9(3) . . ?
C32 O3 Al1 126.7(3) . 3_666 ?
Al1 O3 Al1 102.68(16) . 3_666 ?
C2 C3 C4 124.4(5) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 116.6(5) . . ?
C5 C4 C11 123.4(5) . . ?
C3 C4 C11 119.9(5) . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 123.1(5) . . ?
C5 C6 N1 123.1(5) . . ?
C1 C6 N1 113.8(4) . . ?
C2 C7 C9 110.5(5) . . ?
C2 C7 C8 108.9(5) . . ?
C9 C7 C8 109.3(5) . . ?
C2 C7 C10 112.1(5) . . ?
C9 C7 C10 107.8(5) . . ?
C8 C7 C10 108.2(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 109.7(6) . . ?
C12 C11 C4 112.6(5) . . ?
C14 C11 C4 110.5(6) . . ?
C12 C11 C13 107.6(6) . . ?
C14 C11 C13 107.6(7) . . ?
C4 C11 C13 108.7(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 107.8(4) . . ?
N1 C15 H15A 110.2 . . ?
C16 C15 H15A 110.2 . . ?
N1 C15 H15B 110.2 . . ?
C16 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N2 C16 C15 108.4(4) . . ?
N2 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
N2 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
N2 C17 C18 125.1(5) . . ?
N2 C17 H17 117.4 . . ?
C18 C17 H17 117.4 . . ?
C23 C18 C19 120.2(5) . . ?
C23 C18 C17 123.2(5) . . ?
C19 C18 C17 116.5(5) . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 116.9(5) . . ?
C19 C20 C24 121.7(5) . . ?
C21 C20 C24 121.4(5) . . ?
C22 C21 C20 124.9(5) . . ?
C22 C21 H21 117.5 . . ?
C20 C21 H21 117.5 . . ?
C21 C22 C23 117.6(5) . . ?
C21 C22 C28 121.1(5) . . ?
C23 C22 C28 121.2(5) . . ?
O2 C23 C18 120.2(5) . . ?
O2 C23 C22 121.1(5) . . ?
C18 C23 C22 118.7(5) . . ?
C20 C24 C25 112.2(5) . . ?
C20 C24 C27A 100.5(6) . . ?
C20 C24 C25A 112.3(6) . . ?
C27A C24 C25A 97.9(7) . . ?
C20 C24 C26A 116.7(12) . . ?
C27A C24 C26A 105.8(8) . . ?
C25A C24 C26A 119.3(11) . . ?
C20 C24 C26 108.3(5) . . ?
C25 C24 C26 109.0(8) . . ?
C20 C24 C27 114.5(5) . . ?
C25 C24 C27 110.6(8) . . ?
C26 C24 C27 101.6(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 C29 111.0(5) . . ?
C22 C28 C30 109.8(5) . . ?
C29 C28 C30 110.5(5) . . ?
C22 C28 C31 112.2(5) . . ?
C29 C28 C31 107.1(5) . . ?
C30 C28 C31 106.0(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C25A H25D 109.5 . . ?
C24 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C24 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24 C26A H26D 109.5 . . ?
C24 C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C24 C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C24 C27A H27D 109.5 . . ?
C24 C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C24 C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?

_refine_diff_density_max         0.581
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.073


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

data_Al3OBn2
_database_code_depnum_ccdc_archive 'CCDC 1996840'
loop_
_audit_author_name
_audit_author_address
'Matthew Jones'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C81 H94 Al2 Br4 N4 O6'
_chemical_formula_weight         1593.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.8437(7)
_cell_length_b                   29.300(4)
_cell_length_c                   26.1541(19)
_cell_angle_alpha                90
_cell_angle_beta                 94.073(7)
_cell_angle_gamma                90
_cell_volume                     7524.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1013
_cell_measurement_theta_min      3.4780
_cell_measurement_theta_max      69.0490

_exptl_crystal_description       rectangle
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             3288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.269
_exptl_absorpt_correction_T_min  0.40236
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.560
_oxdiff_exptl_absorpt_empirical_full_max 1.705
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            24315
_diffrn_reflns_av_unetI/netI     0.2857
_diffrn_reflns_av_R_equivalents  0.1514
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.460
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_full        66.589
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             12986
_reflns_number_gt                5267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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


_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2016/6 (Sheldrick, 2016)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
; 
ISOR applied to C22 C45
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12986
_refine_ls_number_parameters     889
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.2207
_refine_ls_R_factor_gt           0.0991
_refine_ls_wR_factor_ref         0.2342
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.62382(14) 0.29710(6) 0.54813(5) 0.0346(3) Uani 1 1 d . . . . .
Al1 Al 0.6585(3) 0.32244(14) 0.36977(13) 0.0228(8) Uani 1 1 d . . . . .
O1 O 0.6530(8) 0.3851(3) 0.3710(3) 0.028(2) Uani 1 1 d . . . . .
N1 N 0.6519(9) 0.3316(4) 0.2911(3) 0.023(2) Uani 1 1 d . . . . .
H1 H 0.575739 0.313189 0.274182 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6395(12) 0.4053(5) 0.3258(5) 0.029(3) Uani 1 1 d . . . . .
Br2 Br 1.19137(14) 0.32421(7) 0.58494(6) 0.0467(4) Uani 1 1 d . . . . .
Al2 Al 0.4575(3) 0.24832(14) 0.35818(13) 0.0228(8) Uani 1 1 d . . . . .
O2 O 0.6915(8) 0.3135(3) 0.4395(3) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.8603(10) 0.3258(4) 0.3621(3) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.6345(11) 0.4542(4) 0.3193(5) 0.025(3) Uani 1 1 d . . . . .
Br3 Br 0.48841(13) 0.27126(6) 0.17865(5) 0.0391(4) Uani 1 1 d . . . . .
O3 O 0.4604(8) 0.1860(3) 0.3555(3) 0.0255(19) Uani 1 1 d . . . . .
N3 N 0.4675(10) 0.2379(4) 0.4372(3) 0.027(2) Uani 1 1 d . . . . .
H3 H 0.544987 0.255497 0.454360 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6131(12) 0.4706(4) 0.2700(5) 0.033(3) Uani 1 1 d . . . . .
H3A H 0.610080 0.502770 0.265895 0.039 Uiso 1 1 calc R U . . .
Br4 Br -0.08254(14) 0.25521(7) 0.14556(6) 0.0472(4) Uani 1 1 d . . . . .
O4 O 0.4236(8) 0.2578(3) 0.2877(3) 0.0250(19) Uani 1 1 d . . . . .
N4 N 0.2571(9) 0.2457(4) 0.3666(4) 0.027(2) Uani 1 1 d . . . . .
C4 C 0.5956(13) 0.4445(5) 0.2261(5) 0.034(3) Uani 1 1 d . . . . .
O5 O 0.4698(8) 0.3123(3) 0.3719(3) 0.0251(19) Uani 1 1 d . . . . .
C5 C 0.6055(11) 0.3978(5) 0.2331(5) 0.027(3) Uani 1 1 d . . . . .
H5 H 0.597191 0.377985 0.204273 0.033 Uiso 1 1 calc R U . . .
O6 O 0.6463(7) 0.2579(3) 0.3571(3) 0.0227(18) Uani 1 1 d . . . . .
C6 C 0.6274(12) 0.3799(5) 0.2816(5) 0.033(3) Uani 1 1 d . . . . .
C7 C 0.6684(15) 0.4857(5) 0.3658(6) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.5599(16) 0.4789(5) 0.4059(5) 0.047(4) Uani 1 1 d . . . . .
H8A H 0.587911 0.495743 0.437316 0.070 Uiso 1 1 calc R U . . .
H8B H 0.551960 0.446397 0.413860 0.070 Uiso 1 1 calc R U . . .
H8C H 0.471572 0.490449 0.391764 0.070 Uiso 1 1 calc R U . . .
C9 C 0.6640(16) 0.5357(6) 0.3504(6) 0.051(4) Uani 1 1 d . . . . .
H9A H 0.676571 0.554797 0.381127 0.077 Uiso 1 1 calc R U . . .
H9B H 0.575647 0.542556 0.332382 0.077 Uiso 1 1 calc R U . . .
H9C H 0.736870 0.541963 0.327741 0.077 Uiso 1 1 calc R U . . .
C10 C 0.8094(15) 0.4754(5) 0.3907(6) 0.046(4) Uani 1 1 d . . . . .
H10A H 0.876696 0.477746 0.364978 0.069 Uiso 1 1 calc R U . . .
H10B H 0.810785 0.444406 0.404890 0.069 Uiso 1 1 calc R U . . .
H10C H 0.831541 0.497350 0.418309 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5691(14) 0.4676(6) 0.1728(5) 0.039(4) Uani 1 1 d . . . . .
C12 C 0.6856(14) 0.4967(7) 0.1624(6) 0.063(6) Uani 1 1 d . . . . .
H12A H 0.671035 0.509941 0.128040 0.095 Uiso 1 1 calc R U . . .
H12B H 0.769021 0.478327 0.164372 0.095 Uiso 1 1 calc R U . . .
H12C H 0.694486 0.521235 0.187883 0.095 Uiso 1 1 calc R U . . .
C13 C 0.4351(16) 0.4934(7) 0.1721(6) 0.064(6) Uani 1 1 d . . . . .
H13A H 0.433913 0.512311 0.202955 0.096 Uiso 1 1 calc R U . . .
H13B H 0.359478 0.471547 0.171338 0.096 Uiso 1 1 calc R U . . .
H13C H 0.425356 0.512857 0.141625 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5503(19) 0.4298(6) 0.1311(6) 0.064(5) Uani 1 1 d . . . . .
H14A H 0.521877 0.443741 0.097977 0.096 Uiso 1 1 calc R U . . .
H14B H 0.480611 0.408099 0.140574 0.096 Uiso 1 1 calc R U . . .
H14C H 0.636774 0.413639 0.128366 0.096 Uiso 1 1 calc R U . . .
C15 C 0.7844(12) 0.3153(4) 0.2737(4) 0.026(3) Uani 1 1 d . . . . .
H15A H 0.796157 0.325742 0.238315 0.031 Uiso 1 1 calc R U . . .
H15B H 0.788667 0.281567 0.274511 0.031 Uiso 1 1 calc R U . . .
C16 C 0.8937(11) 0.3354(5) 0.3104(4) 0.028(3) Uani 1 1 d . . . . .
H16A H 0.983148 0.321806 0.304159 0.034 Uiso 1 1 calc R U . . .
H16B H 0.899385 0.368770 0.305112 0.034 Uiso 1 1 calc R U . . .
C17 C 0.9549(12) 0.3283(5) 0.3985(5) 0.029(3) Uani 1 1 d . . . . .
H17 H 1.045551 0.333027 0.389399 0.035 Uiso 1 1 calc R U . . .
C18 C 0.9323(12) 0.3244(5) 0.4522(5) 0.031(3) Uani 1 1 d . . . . .
C19 C 0.8004(11) 0.3161(4) 0.4704(5) 0.027(3) Uani 1 1 d . . . . .
C20 C 0.7946(13) 0.3105(5) 0.5233(4) 0.029(3) Uani 1 1 d . . . . .
C21 C 0.9059(14) 0.3131(5) 0.5569(5) 0.036(3) Uani 1 1 d . . . . .
H21 H 0.898197 0.308834 0.592619 0.043 Uiso 1 1 calc R U . . .
C22 C 1.0324(11) 0.3221(5) 0.5376(5) 0.028(3) Uani 1 1 d . U . . .
C23 C 1.0498(14) 0.3278(5) 0.4868(5) 0.034(3) Uani 1 1 d . . . . .
H23 H 1.137066 0.333852 0.474990 0.041 Uiso 1 1 calc R U . . .
C24 C 0.4780(11) 0.1645(5) 0.3993(5) 0.027(3) Uani 1 1 d . . . . .
C25 C 0.4829(13) 0.1158(5) 0.4031(5) 0.035(3) Uani 1 1 d . . . . .
C26 C 0.5154(13) 0.0969(5) 0.4520(5) 0.034(3) Uani 1 1 d . . . . .
H26 H 0.517730 0.064525 0.454288 0.040 Uiso 1 1 calc R U . . .
C27 C 0.5440(13) 0.1209(5) 0.4966(4) 0.030(3) Uani 1 1 d . . . . .
C28 C 0.5250(12) 0.1693(5) 0.4926(5) 0.032(3) Uani 1 1 d . . . . .
H28 H 0.536232 0.188202 0.522137 0.038 Uiso 1 1 calc R U . . .
C29 C 0.4894(11) 0.1883(4) 0.4439(4) 0.023(3) Uani 1 1 d . . . . .
C30 C 0.4487(15) 0.0861(6) 0.3567(5) 0.041(4) Uani 1 1 d . . . . .
C31 C 0.5544(14) 0.0926(5) 0.3169(5) 0.035(3) Uani 1 1 d . . . . .
H31A H 0.555183 0.124685 0.306139 0.052 Uiso 1 1 calc R U . . .
H31B H 0.530572 0.073271 0.287007 0.052 Uiso 1 1 calc R U . . .
H31C H 0.644766 0.084142 0.331987 0.052 Uiso 1 1 calc R U . . .
C32 C 0.3067(14) 0.0974(5) 0.3320(5) 0.036(3) Uani 1 1 d . . . . .
H32A H 0.238150 0.091378 0.356493 0.054 Uiso 1 1 calc R U . . .
H32B H 0.288063 0.078467 0.301403 0.054 Uiso 1 1 calc R U . . .
H32C H 0.303211 0.129728 0.322153 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4447(14) 0.0353(5) 0.3701(6) 0.040(3) Uani 1 1 d . . . . .
H33A H 0.532270 0.026173 0.387293 0.060 Uiso 1 1 calc R U . . .
H33B H 0.427473 0.017388 0.338674 0.060 Uiso 1 1 calc R U . . .
H33C H 0.371829 0.029717 0.393015 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5855(19) 0.0998(6) 0.5483(6) 0.055(5) Uani 1 1 d . . . . .
C35 C 0.6481(18) 0.1335(6) 0.5873(6) 0.056(5) Uani 1 1 d . . . . .
H35A H 0.581760 0.157454 0.593516 0.085 Uiso 1 1 calc R U . . .
H35B H 0.729329 0.147286 0.574115 0.085 Uiso 1 1 calc R U . . .
H35C H 0.673620 0.117503 0.619460 0.085 Uiso 1 1 calc R U . . .
C36 C 0.6937(17) 0.0628(6) 0.5413(5) 0.058(5) Uani 1 1 d . . . . .
H36A H 0.723307 0.049766 0.574710 0.087 Uiso 1 1 calc R U . . .
H36B H 0.772019 0.076437 0.525844 0.087 Uiso 1 1 calc R U . . .
H36C H 0.654599 0.038719 0.518785 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4596(16) 0.0791(6) 0.5699(5) 0.048(4) Uani 1 1 d . . . . .
H37A H 0.386199 0.101772 0.568592 0.073 Uiso 1 1 calc R U . . .
H37B H 0.481559 0.069893 0.605593 0.073 Uiso 1 1 calc R U . . .
H37C H 0.430120 0.052354 0.549582 0.073 Uiso 1 1 calc R U . . .
C38 C 0.3368(12) 0.2530(5) 0.4559(4) 0.032(3) Uani 1 1 d . . . . .
H38A H 0.331988 0.286761 0.456310 0.038 Uiso 1 1 calc R U . . .
H38B H 0.328087 0.241724 0.491226 0.038 Uiso 1 1 calc R U . . .
C39 C 0.2222(12) 0.2335(5) 0.4196(4) 0.031(3) Uani 1 1 d . . . . .
H39A H 0.216690 0.199961 0.423443 0.037 Uiso 1 1 calc R U . . .
H39B H 0.133484 0.246975 0.427017 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1590(11) 0.2421(4) 0.3300(4) 0.025(3) Uani 1 1 d . . . . .
H40 H 0.069688 0.234988 0.339027 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1820(12) 0.2484(5) 0.2761(4) 0.028(3) Uani 1 1 d . . . . .
C42 C 0.3132(11) 0.2560(5) 0.2584(5) 0.026(3) Uani 1 1 d . . . . .
C43 C 0.3144(13) 0.2648(5) 0.2040(5) 0.033(3) Uani 1 1 d . . . . .
C44 C 0.2026(12) 0.2629(5) 0.1717(4) 0.031(3) Uani 1 1 d . . . . .
H44 H 0.208828 0.267188 0.135897 0.037 Uiso 1 1 calc R U . . .
C45 C 0.0785(12) 0.2547(5) 0.1912(5) 0.030(3) Uani 1 1 d . U . . .
C46 C 0.0665(11) 0.2475(5) 0.2417(5) 0.030(3) Uani 1 1 d . . . . .
H46 H -0.020537 0.241723 0.253864 0.036 Uiso 1 1 calc R U . . .
C47 C 0.3712(11) 0.3456(5) 0.3580(4) 0.027(3) Uani 1 1 d . . . . .
H47A H 0.288723 0.330137 0.342593 0.032 Uiso 1 1 calc R U . . .
H47B H 0.406651 0.365375 0.331227 0.032 Uiso 1 1 calc R U . . .
C48 C 0.3304(12) 0.3757(5) 0.4017(5) 0.034(3) Uani 1 1 d . . . . .
C49 C 0.3974(14) 0.3743(5) 0.4505(5) 0.038(3) Uani 1 1 d . . . . .
H49 H 0.472189 0.354226 0.457327 0.046 Uiso 1 1 calc R U . . .
C50 C 0.3556(13) 0.4020(6) 0.4886(5) 0.040(4) Uani 1 1 d . . . . .
H50 H 0.402232 0.400564 0.521615 0.048 Uiso 1 1 calc R U . . .
C51 C 0.2503(15) 0.4311(6) 0.4806(6) 0.051(4) Uani 1 1 d . . . . .
H51 H 0.223676 0.450076 0.507538 0.062 Uiso 1 1 calc R U . . .
C52 C 0.1803(15) 0.4331(5) 0.4318(6) 0.045(4) Uani 1 1 d . . . . .
H52 H 0.106730 0.453739 0.425031 0.054 Uiso 1 1 calc R U . . .
C53 C 0.2217(11) 0.4042(5) 0.3940(5) 0.030(3) Uani 1 1 d . . . . .
H53 H 0.172411 0.404342 0.361381 0.037 Uiso 1 1 calc R U . . .
C54 C 0.7445(11) 0.2248(5) 0.3698(4) 0.026(3) Uani 1 1 d . . . . .
H54A H 0.709903 0.204679 0.396454 0.032 Uiso 1 1 calc R U . . .
H54B H 0.827060 0.240191 0.385201 0.032 Uiso 1 1 calc R U . . .
C55 C 0.7848(12) 0.1955(5) 0.3264(5) 0.029(3) Uani 1 1 d . . . . .
C56 C 0.7185(13) 0.1978(5) 0.2775(5) 0.034(3) Uani 1 1 d . . . . .
H56 H 0.645205 0.218479 0.270488 0.041 Uiso 1 1 calc R U . . .
C57 C 0.7607(14) 0.1701(5) 0.2401(5) 0.037(3) Uani 1 1 d . . . . .
H57 H 0.712871 0.170917 0.207207 0.045 Uiso 1 1 calc R U . . .
C58 C 0.8683(16) 0.1411(6) 0.2476(6) 0.053(4) Uani 1 1 d . . . . .
H58 H 0.896733 0.123059 0.220190 0.063 Uiso 1 1 calc R U . . .
C59 C 0.9360(16) 0.1383(5) 0.2959(6) 0.049(4) Uani 1 1 d . . . . .
H59 H 1.010210 0.117879 0.302266 0.058 Uiso 1 1 calc R U . . .
C60 C 0.8934(13) 0.1655(5) 0.3340(5) 0.040(4) Uani 1 1 d . . . . .
H60 H 0.940168 0.163912 0.366978 0.049 Uiso 1 1 calc R U . . .
C61 C 1.215(2) 0.5016(6) 0.2961(7) 0.082(7) Uani 1 1 d . . . . .
H61A H 1.217995 0.495768 0.333027 0.123 Uiso 1 1 calc R U . . .
H61B H 1.154333 0.527621 0.287742 0.123 Uiso 1 1 calc R U . . .
H61C H 1.306385 0.508638 0.286044 0.123 Uiso 1 1 calc R U . . .
C62 C 1.1625(17) 0.4611(5) 0.2683(5) 0.042(4) Uani 1 1 d . . . . .
C63 C 1.0216(19) 0.4577(7) 0.2525(7) 0.067(6) Uani 1 1 d . . . . .
H63 H 0.961006 0.481536 0.260316 0.080 Uiso 1 1 calc R U . . .
C64 C 0.973(2) 0.4200(8) 0.2262(7) 0.073(6) Uani 1 1 d . . . . .
H64 H 0.879572 0.418286 0.214716 0.088 Uiso 1 1 calc R U . . .
C65 C 1.0588(19) 0.3848(7) 0.2165(6) 0.064(5) Uani 1 1 d . . . . .
H65 H 1.023675 0.358391 0.198999 0.077 Uiso 1 1 calc R U . . .
C66 C 1.1947(17) 0.3871(6) 0.2316(6) 0.053(4) Uani 1 1 d . . . . .
H66 H 1.253636 0.362656 0.224274 0.064 Uiso 1 1 calc R U . . .
C67 C 1.2448(14) 0.4246(6) 0.2570(6) 0.045(4) Uani 1 1 d . . . . .
H67 H 1.339148 0.425793 0.267394 0.054 Uiso 1 1 calc R U . . .
C68 C -0.007(2) 0.0803(7) 0.4439(7) 0.086(7) Uani 1 1 d . . . . .
H68A H 0.045190 0.082003 0.413317 0.129 Uiso 1 1 calc R U . . .
H68B H -0.104102 0.078330 0.433529 0.129 Uiso 1 1 calc R U . . .
H68C H 0.021436 0.053186 0.463891 0.129 Uiso 1 1 calc R U . . .
C69 C 0.020(2) 0.1214(6) 0.4754(6) 0.055(5) Uani 1 1 d . . . . .
C70 C -0.0888(16) 0.1529(6) 0.4795(6) 0.058(5) Uani 1 1 d . . . . .
H70 H -0.175211 0.148243 0.461702 0.070 Uiso 1 1 calc R U . . .
C71 C -0.0640(19) 0.1893(6) 0.5097(6) 0.056(5) Uani 1 1 d . . . . .
H71 H -0.136399 0.210340 0.512930 0.068 Uiso 1 1 calc R U . . .
C72 C 0.0588(19) 0.1987(7) 0.5364(7) 0.064(5) Uani 1 1 d . . . . .
H72 H 0.071624 0.225229 0.557067 0.076 Uiso 1 1 calc R U . . .
C73 C 0.1632(17) 0.1671(7) 0.5315(6) 0.059(5) Uani 1 1 d . . . . .
H73 H 0.249090 0.171410 0.549737 0.071 Uiso 1 1 calc R U . . .
C74 C 0.1421(16) 0.1298(6) 0.5003(6) 0.050(4) Uani 1 1 d . . . . .
H74 H 0.215305 0.109275 0.496130 0.061 Uiso 1 1 calc R U . . .
C75 C 0.760(4) 0.4345(8) 0.5491(9) 0.19(2) Uani 1 1 d . . . . .
H75A H 0.726208 0.410902 0.524935 0.282 Uiso 1 1 calc R U . . .
H75B H 0.841861 0.448599 0.536712 0.282 Uiso 1 1 calc R U . . .
H75C H 0.689722 0.457902 0.551962 0.282 Uiso 1 1 calc R U . . .
C76 C 0.794(3) 0.4134(8) 0.6008(8) 0.089(8) Uani 1 1 d . . . . .
C77 C 0.697(2) 0.3933(8) 0.6273(11) 0.096(9) Uani 1 1 d . . . . .
H77 H 0.604408 0.394915 0.614184 0.115 Uiso 1 1 calc R U . . .
C78 C 0.730(3) 0.3693(8) 0.6756(10) 0.100(9) Uani 1 1 d . . . . .
H78 H 0.663329 0.354628 0.694339 0.120 Uiso 1 1 calc R U . . .
C79 C 0.870(3) 0.3698(8) 0.6921(8) 0.084(7) Uani 1 1 d . . . . .
H79 H 0.899510 0.354118 0.722730 0.100 Uiso 1 1 calc R U . . .
C80 C 0.960(3) 0.3907(8) 0.6673(8) 0.084(7) Uani 1 1 d . . . . .
H80 H 1.051596 0.391317 0.681411 0.101 Uiso 1 1 calc R U . . .
C81 C 0.929(2) 0.4117(7) 0.6223(8) 0.077(6) Uani 1 1 d . . . . .
H81 H 0.999930 0.425574 0.604737 0.092 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C20 1.886(13) . ?
Al1 O1 1.836(10) . ?
Al1 O2 1.849(8) . ?
Al1 O5 1.886(8) . ?
Al1 O6 1.923(10) . ?
Al1 N2 2.014(10) . ?
Al1 N1 2.072(9) . ?
Al1 Al2 2.939(5) . ?
O1 C1 1.322(15) . ?
N1 C6 1.456(16) . ?
N1 C15 1.489(14) . ?
N1 H1 1.0000 . ?
C1 C6 1.371(19) . ?
C1 C2 1.442(17) . ?
Br2 C22 1.926(10) . ?
Al2 O3 1.829(9) . ?
Al2 O4 1.870(8) . ?
Al2 O6 1.881(8) . ?
Al2 O5 1.911(9) . ?
Al2 N4 2.002(10) . ?
Al2 N3 2.083(10) . ?
O2 C19 1.297(14) . ?
N2 C17 1.284(15) . ?
N2 C16 1.443(15) . ?
C2 C3 1.376(17) . ?
C2 C7 1.545(19) . ?
Br3 C43 1.890(13) . ?
O3 C24 1.307(15) . ?
N3 C38 1.477(15) . ?
N3 C29 1.478(16) . ?
N3 H3 1.0000 . ?
C3 C4 1.379(19) . ?
C3 H3A 0.9500 . ?
Br4 C45 1.915(10) . ?
O4 C42 1.286(14) . ?
N4 C40 1.316(15) . ?
N4 C39 1.495(14) . ?
C4 C5 1.383(19) . ?
C4 C11 1.557(18) . ?
O5 C47 1.406(14) . ?
C5 C6 1.376(17) . ?
C5 H5 0.9500 . ?
O6 C54 1.393(14) . ?
C7 C9 1.52(2) . ?
C7 C10 1.52(2) . ?
C7 C8 1.561(19) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.47(2) . ?
C11 C13 1.52(2) . ?
C11 C14 1.56(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.508(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.441(16) . ?
C17 H17 0.9500 . ?
C18 C23 1.421(17) . ?
C18 C19 1.435(17) . ?
C19 C20 1.400(16) . ?
C20 C21 1.357(18) . ?
C21 C22 1.402(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(17) . ?
C23 H23 0.9500 . ?
C24 C29 1.359(17) . ?
C24 C25 1.430(19) . ?
C25 C26 1.410(18) . ?
C25 C30 1.511(19) . ?
C26 C27 1.374(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.434(19) . ?
C27 C34 1.516(19) . ?
C28 C29 1.411(16) . ?
C28 H28 0.9500 . ?
C30 C33 1.53(2) . ?
C30 C32 1.535(19) . ?
C30 C31 1.536(18) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.52(2) . ?
C34 C37 1.53(2) . ?
C34 C36 1.54(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.533(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.455(15) . ?
C40 H40 0.9500 . ?
C41 C46 1.399(16) . ?
C41 C42 1.420(16) . ?
C42 C43 1.446(17) . ?
C43 C44 1.340(18) . ?
C44 C45 1.378(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.351(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.521(17) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.362(18) . ?
C48 C49 1.394(19) . ?
C49 C50 1.369(19) . ?
C49 H49 0.9500 . ?
C50 C51 1.35(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.41(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.385(19) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.499(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C60 1.39(2) . ?
C55 C56 1.396(17) . ?
C56 C57 1.360(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.36(2) . ?
C57 H57 0.9500 . ?
C58 C59 1.39(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.37(2) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.47(2) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C67 1.39(2) . ?
C62 C63 1.42(2) . ?
C63 C64 1.37(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.37(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.37(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.36(2) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C68 C69 1.47(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C74 1.35(2) . ?
C69 C70 1.42(3) . ?
C70 C71 1.34(2) . ?
C70 H70 0.9500 . ?
C71 C72 1.38(2) . ?
C71 H71 0.9500 . ?
C72 C73 1.40(3) . ?
C72 H72 0.9500 . ?
C73 C74 1.37(2) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C76 1.50(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C77 1.36(3) . ?
C76 C81 1.41(3) . ?
C77 C78 1.46(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.42(3) . ?
C78 H78 0.9500 . ?
C79 C80 1.29(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.34(3) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 97.3(4) . . ?
O1 Al1 O5 97.3(4) . . ?
O2 Al1 O5 93.0(4) . . ?
O1 Al1 O6 170.0(4) . . ?
O2 Al1 O6 92.1(4) . . ?
O5 Al1 O6 78.5(4) . . ?
O1 Al1 N2 89.0(4) . . ?
O2 Al1 N2 89.9(4) . . ?
O5 Al1 N2 172.6(5) . . ?
O6 Al1 N2 94.7(4) . . ?
O1 Al1 N1 83.7(4) . . ?
O2 Al1 N1 171.6(4) . . ?
O5 Al1 N1 95.1(4) . . ?
O6 Al1 N1 87.6(4) . . ?
N2 Al1 N1 81.7(4) . . ?
O1 Al1 Al2 136.1(3) . . ?
O2 Al1 Al2 93.9(3) . . ?
O5 Al1 Al2 39.6(3) . . ?
O6 Al1 Al2 38.9(2) . . ?
N2 Al1 Al2 133.5(4) . . ?
N1 Al1 Al2 91.1(3) . . ?
C1 O1 Al1 115.8(8) . . ?
C6 N1 C15 113.4(10) . . ?
C6 N1 Al1 106.7(8) . . ?
C15 N1 Al1 107.2(7) . . ?
C6 N1 H1 109.8 . . ?
C15 N1 H1 109.8 . . ?
Al1 N1 H1 109.8 . . ?
O1 C1 C6 120.4(12) . . ?
O1 C1 C2 123.5(12) . . ?
C6 C1 C2 116.1(12) . . ?
O3 Al2 O4 96.5(4) . . ?
O3 Al2 O6 97.5(4) . . ?
O4 Al2 O6 94.0(4) . . ?
O3 Al2 O5 170.5(4) . . ?
O4 Al2 O5 92.5(4) . . ?
O6 Al2 O5 78.9(4) . . ?
O3 Al2 N4 89.1(4) . . ?
O4 Al2 N4 90.3(4) . . ?
O6 Al2 N4 171.6(5) . . ?
O5 Al2 N4 93.8(4) . . ?
O3 Al2 N3 83.8(4) . . ?
O4 Al2 N3 172.4(4) . . ?
O6 Al2 N3 93.4(4) . . ?
O5 Al2 N3 87.6(4) . . ?
N4 Al2 N3 82.1(4) . . ?
O3 Al2 Al1 136.9(3) . . ?
O4 Al2 Al1 93.6(3) . . ?
O6 Al2 Al1 40.0(3) . . ?
O5 Al2 Al1 39.0(3) . . ?
N4 Al2 Al1 132.7(4) . . ?
N3 Al2 Al1 91.2(3) . . ?
C19 O2 Al1 133.3(8) . . ?
C17 N2 C16 118.8(10) . . ?
C17 N2 Al1 126.7(9) . . ?
C16 N2 Al1 113.3(7) . . ?
C3 C2 C1 117.3(12) . . ?
C3 C2 C7 122.7(12) . . ?
C1 C2 C7 119.7(11) . . ?
C24 O3 Al2 116.6(8) . . ?
C38 N3 C29 112.2(10) . . ?
C38 N3 Al2 107.8(7) . . ?
C29 N3 Al2 105.0(7) . . ?
C38 N3 H3 110.6 . . ?
C29 N3 H3 110.6 . . ?
Al2 N3 H3 110.6 . . ?
C2 C3 C4 126.0(12) . . ?
C2 C3 H3A 117.0 . . ?
C4 C3 H3A 117.0 . . ?
C42 O4 Al2 131.8(8) . . ?
C40 N4 C39 116.8(10) . . ?
C40 N4 Al2 126.9(8) . . ?
C39 N4 Al2 113.8(7) . . ?
C3 C4 C5 115.8(12) . . ?
C3 C4 C11 120.6(13) . . ?
C5 C4 C11 123.6(13) . . ?
C47 O5 Al1 123.1(7) . . ?
C47 O5 Al2 126.8(7) . . ?
Al1 O5 Al2 101.4(4) . . ?
C6 C5 C4 120.1(13) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C54 O6 Al2 124.2(8) . . ?
C54 O6 Al1 127.6(7) . . ?
Al2 O6 Al1 101.1(4) . . ?
C1 C6 C5 124.7(13) . . ?
C1 C6 N1 112.5(11) . . ?
C5 C6 N1 122.7(13) . . ?
C9 C7 C10 108.2(13) . . ?
C9 C7 C2 111.4(12) . . ?
C10 C7 C2 111.0(11) . . ?
C9 C7 C8 107.0(12) . . ?
C10 C7 C8 109.6(12) . . ?
C2 C7 C8 109.5(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 113.4(15) . . ?
C12 C11 C14 109.8(14) . . ?
C13 C11 C14 106.7(13) . . ?
C12 C11 C4 109.5(11) . . ?
C13 C11 C4 108.4(12) . . ?
C14 C11 C4 108.9(13) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 106.4(9) . . ?
N1 C15 H15A 110.4 . . ?
C16 C15 H15A 110.4 . . ?
N1 C15 H15B 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
N2 C16 C15 108.7(10) . . ?
N2 C16 H16A 109.9 . . ?
C15 C16 H16A 109.9 . . ?
N2 C16 H16B 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N2 C17 C18 124.2(11) . . ?
N2 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C23 C18 C19 121.0(11) . . ?
C23 C18 C17 116.1(11) . . ?
C19 C18 C17 122.8(11) . . ?
O2 C19 C20 121.3(11) . . ?
O2 C19 C18 122.1(11) . . ?
C20 C19 C18 116.7(10) . . ?
C21 C20 C19 123.2(12) . . ?
C21 C20 Br1 119.1(9) . . ?
C19 C20 Br1 117.7(9) . . ?
C20 C21 C22 118.3(11) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C23 C22 C21 123.4(11) . . ?
C23 C22 Br2 118.0(9) . . ?
C21 C22 Br2 118.5(9) . . ?
C22 C23 C18 117.4(12) . . ?
C22 C23 H23 121.3 . . ?
C18 C23 H23 121.3 . . ?
O3 C24 C29 120.2(12) . . ?
O3 C24 C25 122.8(12) . . ?
C29 C24 C25 116.9(12) . . ?
C26 C25 C24 117.4(12) . . ?
C26 C25 C30 121.6(14) . . ?
C24 C25 C30 121.0(12) . . ?
C27 C26 C25 126.0(13) . . ?
C27 C26 H26 117.0 . . ?
C25 C26 H26 117.0 . . ?
C26 C27 C28 115.3(11) . . ?
C26 C27 C34 125.1(14) . . ?
C28 C27 C34 119.5(13) . . ?
C29 C28 C27 118.6(12) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C24 C29 C28 124.9(12) . . ?
C24 C29 N3 113.6(11) . . ?
C28 C29 N3 121.4(11) . . ?
C25 C30 C33 112.6(12) . . ?
C25 C30 C32 111.0(12) . . ?
C33 C30 C32 105.6(12) . . ?
C25 C30 C31 110.5(13) . . ?
C33 C30 C31 107.9(12) . . ?
C32 C30 C31 109.1(11) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 C35 114.0(14) . . ?
C27 C34 C37 108.6(14) . . ?
C35 C34 C37 108.1(14) . . ?
C27 C34 C36 109.0(13) . . ?
C35 C34 C36 106.6(15) . . ?
C37 C34 C36 110.6(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 C39 107.6(10) . . ?
N3 C38 H38A 110.2 . . ?
C39 C38 H38A 110.2 . . ?
N3 C38 H38B 110.2 . . ?
C39 C38 H38B 110.2 . . ?
H38A C38 H38B 108.5 . . ?
N4 C39 C38 106.1(10) . . ?
N4 C39 H39A 110.5 . . ?
C38 C39 H39A 110.5 . . ?
N4 C39 H39B 110.5 . . ?
C38 C39 H39B 110.5 . . ?
H39A C39 H39B 108.7 . . ?
N4 C40 C41 122.6(11) . . ?
N4 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C46 C41 C42 120.7(11) . . ?
C46 C41 C40 116.4(10) . . ?
C42 C41 C40 122.9(11) . . ?
O4 C42 C41 124.1(11) . . ?
O4 C42 C43 121.0(11) . . ?
C41 C42 C43 114.8(10) . . ?
C44 C43 C42 123.3(12) . . ?
C44 C43 Br3 120.5(10) . . ?
C42 C43 Br3 115.7(9) . . ?
C43 C44 C45 118.9(11) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C46 C45 C44 122.0(10) . . ?
C46 C45 Br4 119.0(9) . . ?
C44 C45 Br4 119.0(9) . . ?
C45 C46 C41 120.1(11) . . ?
C45 C46 H46 119.9 . . ?
C41 C46 H46 119.9 . . ?
O5 C47 C48 114.9(10) . . ?
O5 C47 H47A 108.6 . . ?
C48 C47 H47A 108.6 . . ?
O5 C47 H47B 108.6 . . ?
C48 C47 H47B 108.6 . . ?
H47A C47 H47B 107.5 . . ?
C53 C48 C49 118.0(13) . . ?
C53 C48 C47 119.3(11) . . ?
C49 C48 C47 122.6(13) . . ?
C50 C49 C48 120.1(14) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 121.9(14) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C52 119.3(15) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 118.1(14) . . ?
C53 C52 H52 120.9 . . ?
C51 C52 H52 120.9 . . ?
C48 C53 C52 122.4(13) . . ?
C48 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
O6 C54 C55 115.7(9) . . ?
O6 C54 H54A 108.4 . . ?
C55 C54 H54A 108.4 . . ?
O6 C54 H54B 108.4 . . ?
C55 C54 H54B 108.4 . . ?
H54A C54 H54B 107.4 . . ?
C60 C55 C56 117.9(13) . . ?
C60 C55 C54 119.8(11) . . ?
C56 C55 C54 122.3(12) . . ?
C57 C56 C55 118.9(14) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C58 C57 C56 122.8(14) . . ?
C58 C57 H57 118.6 . . ?
C56 C57 H57 118.6 . . ?
C57 C58 C59 119.3(15) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 118.5(15) . . ?
C60 C59 H59 120.8 . . ?
C58 C59 H59 120.8 . . ?
C59 C60 C55 122.6(13) . . ?
C59 C60 H60 118.7 . . ?
C55 C60 H60 118.7 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C67 C62 C63 117.1(16) . . ?
C67 C62 C61 122.8(16) . . ?
C63 C62 C61 120.1(18) . . ?
C64 C63 C62 120.0(18) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 120.4(18) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 120.7(19) . . ?
C66 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
C67 C66 C65 119.7(18) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C66 C67 C62 122.1(15) . . ?
C66 C67 H67 119.0 . . ?
C62 C67 H67 119.0 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C69 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C74 C69 C70 119.7(17) . . ?
C74 C69 C68 122(2) . . ?
C70 C69 C68 118.0(19) . . ?
C71 C70 C69 117.1(16) . . ?
C71 C70 H70 121.4 . . ?
C69 C70 H70 121.4 . . ?
C70 C71 C72 125.0(19) . . ?
C70 C71 H71 117.5 . . ?
C72 C71 H71 117.5 . . ?
C71 C72 C73 116.4(18) . . ?
C71 C72 H72 121.8 . . ?
C73 C72 H72 121.8 . . ?
C74 C73 C72 120.2(16) . . ?
C74 C73 H73 119.9 . . ?
C72 C73 H73 119.9 . . ?
C69 C74 C73 121.6(18) . . ?
C69 C74 H74 119.2 . . ?
C73 C74 H74 119.2 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C81 118(2) . . ?
C77 C76 C75 121(3) . . ?
C81 C76 C75 121(3) . . ?
C76 C77 C78 122(2) . . ?
C76 C77 H77 119.1 . . ?
C78 C77 H77 119.1 . . ?
C79 C78 C77 114(2) . . ?
C79 C78 H78 122.8 . . ?
C77 C78 H78 122.8 . . ?
C80 C79 C78 123(3) . . ?
C80 C79 H79 118.7 . . ?
C78 C79 H79 118.7 . . ?
C79 C80 C81 123(2) . . ?
C79 C80 H80 118.6 . . ?
C81 C80 H80 118.6 . . ?
C80 C81 C76 121(2) . . ?
C80 C81 H81 119.6 . . ?
C76 C81 H81 119.6 . . ?

_refine_diff_density_max         0.668
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.123



#===END
