# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1973114'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 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         'C28 H35 Al N2 O'
_chemical_formula_sum            'C28 H35 Al N2 O'
_chemical_formula_weight         442.56

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   8.4130(3)
_cell_length_b                   16.8783(5)
_cell_length_c                   18.5811(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.364(3)
_cell_angle_gamma                90
_cell_volume                     2616.70(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3184
_cell_measurement_theta_min      2.6740
_cell_measurement_theta_max      27.2290

_exptl_crystal_description       tablets
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.364
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            9521
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.655
_diffrn_reflns_theta_max         28.133
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.607
_diffrn_reflns_point_group_measured_fraction_full 0.755
_reflns_number_total             7755
_reflns_number_gt                6926
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.436
_reflns_Friedel_fraction_max     0.381
_reflns_Friedel_fraction_full    0.507

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0371P)²+0.5241P] 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     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.0031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1994 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.13(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7755
_refine_ls_number_parameters     596
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.0960
_refine_ls_wR_factor_gt          0.0897
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Al1A Al 0.39338(11) 0.77201(6) 0.51256(5) 0.0261(2) Uani 1 1 d . . . . .
N1A N 0.5619(3) 0.78888(15) 0.58862(14) 0.0273(6) Uani 1 1 d . . . . .
C1A C 0.6665(4) 0.8483(2) 0.58910(17) 0.0292(7) Uani 1 1 d . . . . .
C2A C 0.6505(4) 0.9094(2) 0.53862(17) 0.0302(8) Uani 1 1 d . . . . .
H2A H 0.739034 0.944350 0.539128 0.036 Uiso 1 1 calc R U . . .
C3A C 0.5179(4) 0.9248(2) 0.48716(16) 0.0277(7) Uani 1 1 d . . . . .
N3A N 0.3932(3) 0.87553(16) 0.47441(13) 0.0262(6) Uani 1 1 d . . . . .
C4A C 0.8075(4) 0.8525(2) 0.64881(19) 0.0413(9) Uani 1 1 d . . . . .
H4A H 0.767998 0.853063 0.696176 0.062 Uiso 1 1 calc R U . . .
H4B H 0.868902 0.900941 0.643096 0.062 Uiso 1 1 calc R U . . .
H4C H 0.876697 0.806233 0.645686 0.062 Uiso 1 1 calc R U . . .
C5A C 0.5147(4) 1.0031(2) 0.44777(19) 0.0357(9) Uani 1 1 d . . . . .
H5A H 0.491411 0.993999 0.395396 0.053 Uiso 1 1 calc R U . . .
H5B H 0.619213 1.029118 0.458552 0.053 Uiso 1 1 calc R U . . .
H5C H 0.431486 1.037030 0.463793 0.053 Uiso 1 1 calc R U . . .
C6A C 0.5750(4) 0.73154(19) 0.64742(16) 0.0265(7) Uani 1 1 d . . . . .
C7A C 0.4778(4) 0.7410(2) 0.70245(18) 0.0357(8) Uani 1 1 d . . . . .
C8A C 0.4810(5) 0.6814(2) 0.75469(19) 0.0426(10) Uani 1 1 d . . . . .
H8A H 0.416450 0.687246 0.792712 0.051 Uiso 1 1 calc R U . . .
C9A C 0.5747(4) 0.6142(2) 0.7532(2) 0.0383(9) Uani 1 1 d . . . . .
C10A C 0.6730(4) 0.6079(2) 0.6989(2) 0.0358(9) Uani 1 1 d . . . . .
H10A H 0.740581 0.562937 0.698026 0.043 Uiso 1 1 calc R U . . .
C11A C 0.6749(4) 0.6660(2) 0.64556(18) 0.0304(8) Uani 1 1 d . . . . .
C12A C 0.3754(5) 0.8134(3) 0.7065(2) 0.0529(11) Uani 1 1 d . . . . .
H12A H 0.441304 0.861007 0.704267 0.079 Uiso 1 1 calc R U . . .
H12B H 0.328969 0.813013 0.752272 0.079 Uiso 1 1 calc R U . . .
H12C H 0.289209 0.813407 0.665709 0.079 Uiso 1 1 calc R U . . .
C13A C 0.5670(6) 0.5486(3) 0.8086(2) 0.0608(13) Uani 1 1 d . . . . .
H13A H 0.616205 0.500457 0.791882 0.091 Uiso 1 1 calc R U . . .
H13B H 0.454815 0.537878 0.814306 0.091 Uiso 1 1 calc R U . . .
H13C H 0.624991 0.565060 0.855309 0.091 Uiso 1 1 calc R U . . .
C14A C 0.7815(4) 0.6565(2) 0.5868(2) 0.0421(9) Uani 1 1 d . . . . .
H14A H 0.718720 0.665518 0.539298 0.063 Uiso 1 1 calc R U . . .
H14B H 0.825907 0.602740 0.588523 0.063 Uiso 1 1 calc R U . . .
H14C H 0.869152 0.695047 0.594239 0.063 Uiso 1 1 calc R U . . .
C15A C 0.2502(3) 0.90258(19) 0.42911(17) 0.0251(7) Uani 1 1 d . . . . .
C16A C 0.2311(4) 0.8893(2) 0.35413(18) 0.0291(8) Uani 1 1 d . . . . .
C17A C 0.0919(4) 0.9152(2) 0.31282(19) 0.0332(8) Uani 1 1 d . . . . .
H17A H 0.078411 0.906191 0.261935 0.040 Uiso 1 1 calc R U . . .
C18A C -0.0282(4) 0.9539(2) 0.3435(2) 0.0355(8) Uani 1 1 d . . . . .
C19A C -0.0070(4) 0.9657(2) 0.41776(19) 0.0333(8) Uani 1 1 d . . . . .
H19A H -0.089278 0.991567 0.439422 0.040 Uiso 1 1 calc R U . . .
C20A C 0.1304(4) 0.9411(2) 0.46203(18) 0.0296(8) Uani 1 1 d . . . . .
C21A C 0.3601(4) 0.8488(2) 0.31749(18) 0.0378(9) Uani 1 1 d . . . . .
H21A H 0.457567 0.881189 0.323565 0.057 Uiso 1 1 calc R U . . .
H21B H 0.322710 0.842374 0.265662 0.057 Uiso 1 1 calc R U . . .
H21C H 0.383348 0.796663 0.339554 0.057 Uiso 1 1 calc R U . . .
C22A C -0.1794(5) 0.9813(3) 0.2969(2) 0.0554(12) Uani 1 1 d . . . . .
H22A H -0.268391 0.946059 0.304406 0.083 Uiso 1 1 calc R U . . .
H22B H -0.162610 0.980053 0.245673 0.083 Uiso 1 1 calc R U . . .
H22C H -0.204994 1.035509 0.310430 0.083 Uiso 1 1 calc R U . . .
C23A C 0.1507(4) 0.9569(2) 0.54221(19) 0.0423(9) Uani 1 1 d . . . . .
H23A H 0.150781 0.906607 0.568504 0.063 Uiso 1 1 calc R U . . .
H23B H 0.062144 0.990080 0.554168 0.063 Uiso 1 1 calc R U . . .
H23C H 0.252571 0.984449 0.556273 0.063 Uiso 1 1 calc R U . . .
O30A O 0.4523(3) 0.70435(13) 0.44854(12) 0.0313(5) Uani 1 1 d . . . . .
C31A C 0.3578(4) 0.6484(2) 0.41440(17) 0.0306(8) Uani 1 1 d . . . . .
C32A C 0.2123(4) 0.6304(2) 0.43202(19) 0.0337(8) Uani 1 1 d . . . . .
H32A H 0.153007 0.590917 0.403696 0.040 Uiso 1 1 calc R U . . .
C33A C 0.1376(4) 0.6656(2) 0.49017(19) 0.0350(8) Uani 1 1 d . . . . .
H33A H 0.038496 0.643231 0.499320 0.042 Uiso 1 1 calc R U . . .
C34A C 0.1933(4) 0.7266(2) 0.53277(19) 0.0344(8) Uani 1 1 d . . . . .
H34A H 0.137591 0.746178 0.570442 0.041 Uiso 1 1 calc R U . . .
C35A C 0.4331(5) 0.6067(2) 0.3562(2) 0.0450(10) Uani 1 1 d . . . . .
H35A H 0.456602 0.645202 0.319478 0.067 Uiso 1 1 calc R U . . .
H35B H 0.359105 0.566460 0.333447 0.067 Uiso 1 1 calc R U . . .
H35C H 0.532780 0.581264 0.377514 0.067 Uiso 1 1 calc R U . . .
Al1B Al 0.92295(12) 0.85726(6) 0.02372(5) 0.0280(2) Uani 1 1 d . . . . .
N1B N 0.8723(3) 0.75609(17) 0.05748(13) 0.0279(6) Uani 1 1 d . . . . .
C1B C 0.8491(4) 0.6915(2) 0.01634(18) 0.0355(8) Uani 1 1 d . . . . .
C2B C 0.8707(4) 0.6913(2) -0.05727(18) 0.0374(9) Uani 1 1 d . . . . .
H2B H 0.840242 0.644261 -0.083528 0.045 Uiso 1 1 calc R U . . .
C3B C 0.9317(4) 0.7523(2) -0.09631(17) 0.0309(8) Uani 1 1 d . . . . .
N3B N 0.9665(3) 0.82375(16) -0.06879(14) 0.0270(6) Uani 1 1 d . . . . .
C4B C 0.8022(5) 0.6148(2) 0.0488(2) 0.0474(10) Uani 1 1 d . . . . .
H4D H 0.886422 0.598501 0.087408 0.071 Uiso 1 1 calc R U . . .
H4E H 0.788424 0.573857 0.011150 0.071 Uiso 1 1 calc R U . . .
H4F H 0.701319 0.621940 0.069185 0.071 Uiso 1 1 calc R U . . .
C5B C 0.9615(5) 0.7332(2) -0.17311(18) 0.0410(9) Uani 1 1 d . . . . .
H5D H 0.904818 0.771524 -0.206706 0.061 Uiso 1 1 calc R U . . .
H5E H 0.922272 0.679658 -0.185872 0.061 Uiso 1 1 calc R U . . .
H5F H 1.076707 0.735885 -0.176422 0.061 Uiso 1 1 calc R U . . .
C6B C 0.8595(4) 0.74992(19) 0.13485(16) 0.0270(7) Uani 1 1 d . . . . .
C7B C 0.9943(4) 0.7283(2) 0.18277(17) 0.0294(8) Uani 1 1 d . . . . .
C8B C 0.9811(4) 0.7281(2) 0.25656(18) 0.0349(8) Uani 1 1 d . . . . .
H8B H 1.071674 0.713146 0.289685 0.042 Uiso 1 1 calc R U . . .
C9B C 0.8408(4) 0.7488(2) 0.28363(17) 0.0330(8) Uani 1 1 d . . . . .
C10B C 0.7101(4) 0.7683(2) 0.23436(18) 0.0356(8) Uani 1 1 d . . . . .
H10B H 0.612258 0.781474 0.251928 0.043 Uiso 1 1 calc R U . . .
C11B C 0.7158(4) 0.7694(2) 0.15973(17) 0.0337(8) Uani 1 1 d . . . . .
C12B C 1.1496(4) 0.7057(2) 0.1552(2) 0.0421(9) Uani 1 1 d . . . . .
H12D H 1.133213 0.657652 0.125580 0.063 Uiso 1 1 calc R U . . .
H12E H 1.232057 0.695828 0.196472 0.063 Uiso 1 1 calc R U . . .
H12F H 1.184287 0.748990 0.125687 0.063 Uiso 1 1 calc R U . . .
C13B C 0.8308(5) 0.7497(3) 0.36407(18) 0.0488(11) Uani 1 1 d . . . . .
H13D H 0.831596 0.695154 0.382213 0.073 Uiso 1 1 calc R U . . .
H13E H 0.731470 0.775950 0.373226 0.073 Uiso 1 1 calc R U . . .
H13F H 0.922916 0.778516 0.389055 0.073 Uiso 1 1 calc R U . . .
C14B C 0.5679(4) 0.7903(3) 0.1088(2) 0.0542(12) Uani 1 1 d . . . . .
H14D H 0.592452 0.833706 0.077014 0.081 Uiso 1 1 calc R U . . .
H14E H 0.482777 0.806838 0.136959 0.081 Uiso 1 1 calc R U . . .
H14F H 0.532212 0.743916 0.079343 0.081 Uiso 1 1 calc R U . . .
C15B C 1.0413(4) 0.88036(19) -0.11243(16) 0.0274(7) Uani 1 1 d . . . . .
C16B C 0.9465(4) 0.9310(2) -0.15983(17) 0.0331(8) Uani 1 1 d . . . . .
C17B C 1.0240(5) 0.9832(2) -0.20204(19) 0.0397(9) Uani 1 1 d . . . . .
H17B H 0.961084 1.017962 -0.234362 0.048 Uiso 1 1 calc R U . . .
C18B C 1.1885(5) 0.9862(2) -0.1985(2) 0.0437(10) Uani 1 1 d . . . . .
C19B C 1.2780(4) 0.9373(2) -0.14929(19) 0.0384(9) Uani 1 1 d . . . . .
H19B H 1.391537 0.940484 -0.144807 0.046 Uiso 1 1 calc R U . . .
C20B C 1.2086(4) 0.8839(2) -0.10634(17) 0.0304(8) Uani 1 1 d . . . . .
C21B C 0.7654(4) 0.9293(3) -0.1661(2) 0.0497(11) Uani 1 1 d . . . . .
H21D H 0.727068 0.875537 -0.178370 0.075 Uiso 1 1 calc R U . . .
H21E H 0.720626 0.966021 -0.204316 0.075 Uiso 1 1 calc R U . . .
H21F H 0.731090 0.945265 -0.119802 0.075 Uiso 1 1 calc R U . . .
C22B C 1.2700(7) 1.0423(3) -0.2458(3) 0.0697(15) Uani 1 1 d . . . . .
H22D H 1.229676 1.032738 -0.296941 0.105 Uiso 1 1 calc R U . . .
H22E H 1.386015 1.033417 -0.237977 0.105 Uiso 1 1 calc R U . . .
H22F H 1.246919 1.097156 -0.233219 0.105 Uiso 1 1 calc R U . . .
C23B C 1.3104(4) 0.8288(3) -0.0551(2) 0.0503(11) Uani 1 1 d . . . . .
H23D H 1.288680 0.838408 -0.005261 0.075 Uiso 1 1 calc R U . . .
H23E H 1.424044 0.838705 -0.058423 0.075 Uiso 1 1 calc R U . . .
H23F H 1.284479 0.773699 -0.068428 0.075 Uiso 1 1 calc R U . . .
O30B O 0.7545(3) 0.91961(15) 0.01001(12) 0.0373(6) Uani 1 1 d . . . . .
C31B C 0.7429(5) 0.9922(2) 0.0389(2) 0.0438(10) Uani 1 1 d . . . . .
C32B C 0.8588(5) 1.0243(3) 0.0859(2) 0.0488(10) Uani 1 1 d . . . . .
H32B H 0.837846 1.074920 0.105029 0.059 Uiso 1 1 calc R U . . .
C33B C 1.0122(5) 0.9892(2) 0.1104(2) 0.0423(9) Uani 1 1 d . . . . .
H33B H 1.080981 1.018362 0.145369 0.051 Uiso 1 1 calc R U . . .
C34B C 1.0687(4) 0.9199(2) 0.08905(18) 0.0348(8) Uani 1 1 d . . . . .
H34B H 1.174654 0.902566 0.105287 0.042 Uiso 1 1 calc R U . . .
C35B C 0.5872(5) 1.0322(3) 0.0122(3) 0.0681(14) Uani 1 1 d . . . . .
H35D H 0.585608 1.085214 0.033675 0.102 Uiso 1 1 calc R U . . .
H35E H 0.498185 1.000858 0.026283 0.102 Uiso 1 1 calc R U . . .
H35F H 0.576177 1.036779 -0.040793 0.102 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
Al1A O30A 1.765(2) . ?
Al1A N3A 1.886(3) . ?
Al1A N1A 1.890(3) . ?
Al1A C34A 1.929(4) . ?
N1A C1A 1.333(4) . ?
N1A C6A 1.453(4) . ?
C1A C2A 1.389(5) . ?
C1A C4A 1.518(4) . ?
C2A C3A 1.397(4) . ?
C3A N3A 1.336(4) . ?
C3A C5A 1.509(5) . ?
N3A C15A 1.450(4) . ?
C6A C11A 1.393(5) . ?
C6A C7A 1.398(4) . ?
C7A C8A 1.396(5) . ?
C7A C12A 1.502(5) . ?
C8A C9A 1.384(5) . ?
C9A C10A 1.388(5) . ?
C9A C13A 1.519(5) . ?
C10A C11A 1.395(5) . ?
C11A C14A 1.508(5) . ?
C15A C16A 1.400(4) . ?
C15A C20A 1.404(4) . ?
C16A C17A 1.386(5) . ?
C16A C21A 1.516(5) . ?
C17A C18A 1.386(5) . ?
C18A C19A 1.382(5) . ?
C18A C22A 1.517(5) . ?
C19A C20A 1.394(4) . ?
C20A C23A 1.502(5) . ?
O30A C31A 1.340(4) . ?
C31A C32A 1.342(5) . ?
C31A C35A 1.497(5) . ?
C32A C33A 1.446(5) . ?
C33A C34A 1.347(5) . ?
Al1B O30B 1.757(3) . ?
Al1B N1B 1.887(3) . ?
Al1B N3B 1.890(3) . ?
Al1B C34B 1.926(3) . ?
N1B C1B 1.331(4) . ?
N1B C6B 1.459(4) . ?
C1B C2B 1.403(5) . ?
C1B C4B 1.503(5) . ?
C2B C3B 1.395(5) . ?
C3B N3B 1.328(4) . ?
C3B C5B 1.515(5) . ?
N3B C15B 1.448(4) . ?
C6B C11B 1.388(4) . ?
C6B C7B 1.397(4) . ?
C7B C8B 1.390(5) . ?
C7B C12B 1.513(4) . ?
C8B C9B 1.387(5) . ?
C9B C10B 1.377(5) . ?
C9B C13B 1.508(5) . ?
C10B C11B 1.394(4) . ?
C11B C14B 1.505(5) . ?
C15B C20B 1.399(5) . ?
C15B C16B 1.401(5) . ?
C16B C17B 1.396(5) . ?
C16B C21B 1.514(5) . ?
C17B C18B 1.378(6) . ?
C18B C19B 1.381(5) . ?
C18B C22B 1.516(5) . ?
C19B C20B 1.382(5) . ?
C20B C23B 1.515(5) . ?
O30B C31B 1.346(4) . ?
C31B C32B 1.338(5) . ?
C31B C35B 1.501(6) . ?
C32B C33B 1.440(5) . ?
C33B C34B 1.343(5) . ?

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
O30A Al1A N3A 109.44(12) . . ?
O30A Al1A N1A 110.65(12) . . ?
N3A Al1A N1A 96.08(12) . . ?
O30A Al1A C34A 101.65(14) . . ?
N3A Al1A C34A 118.83(14) . . ?
N1A Al1A C34A 120.23(14) . . ?
C1A N1A C6A 120.6(3) . . ?
C1A N1A Al1A 123.3(2) . . ?
C6A N1A Al1A 116.1(2) . . ?
N1A C1A C2A 123.1(3) . . ?
N1A C1A C4A 119.6(3) . . ?
C2A C1A C4A 117.2(3) . . ?
C1A C2A C3A 126.9(3) . . ?
N3A C3A C2A 123.0(3) . . ?
N3A C3A C5A 119.6(3) . . ?
C2A C3A C5A 117.3(3) . . ?
C3A N3A C15A 118.7(3) . . ?
C3A N3A Al1A 123.2(2) . . ?
C15A N3A Al1A 118.1(2) . . ?
C11A C6A C7A 121.4(3) . . ?
C11A C6A N1A 119.9(3) . . ?
C7A C6A N1A 118.6(3) . . ?
C8A C7A C6A 117.7(3) . . ?
C8A C7A C12A 120.7(3) . . ?
C6A C7A C12A 121.5(3) . . ?
C9A C8A C7A 122.5(3) . . ?
C8A C9A C10A 118.1(3) . . ?
C8A C9A C13A 120.7(4) . . ?
C10A C9A C13A 121.2(4) . . ?
C9A C10A C11A 121.6(3) . . ?
C6A C11A C10A 118.6(3) . . ?
C6A C11A C14A 121.3(3) . . ?
C10A C11A C14A 120.1(3) . . ?
C16A C15A C20A 120.7(3) . . ?
C16A C15A N3A 120.5(3) . . ?
C20A C15A N3A 118.8(3) . . ?
C17A C16A C15A 118.8(3) . . ?
C17A C16A C21A 119.7(3) . . ?
C15A C16A C21A 121.4(3) . . ?
C18A C17A C16A 122.0(3) . . ?
C19A C18A C17A 118.1(3) . . ?
C19A C18A C22A 121.2(3) . . ?
C17A C18A C22A 120.7(3) . . ?
C18A C19A C20A 122.5(3) . . ?
C19A C20A C15A 118.0(3) . . ?
C19A C20A C23A 120.9(3) . . ?
C15A C20A C23A 121.2(3) . . ?
C31A O30A Al1A 125.0(2) . . ?
O30A C31A C32A 123.3(3) . . ?
O30A C31A C35A 113.1(3) . . ?
C32A C31A C35A 123.6(3) . . ?
C31A C32A C33A 125.9(3) . . ?
C34A C33A C32A 127.0(3) . . ?
C33A C34A Al1A 115.9(3) . . ?
O30B Al1B N1B 112.20(12) . . ?
O30B Al1B N3B 107.10(12) . . ?
N1B Al1B N3B 96.31(12) . . ?
O30B Al1B C34B 101.49(14) . . ?
N1B Al1B C34B 116.08(14) . . ?
N3B Al1B C34B 123.74(14) . . ?
C1B N1B C6B 118.9(3) . . ?
C1B N1B Al1B 124.9(2) . . ?
C6B N1B Al1B 116.1(2) . . ?
N1B C1B C2B 122.3(3) . . ?
N1B C1B C4B 120.1(3) . . ?
C2B C1B C4B 117.6(3) . . ?
C3B C2B C1B 127.4(3) . . ?
N3B C3B C2B 123.2(3) . . ?
N3B C3B C5B 120.1(3) . . ?
C2B C3B C5B 116.7(3) . . ?
C3B N3B C15B 118.3(3) . . ?
C3B N3B Al1B 124.3(2) . . ?
C15B N3B Al1B 117.4(2) . . ?
C11B C6B C7B 121.3(3) . . ?
C11B C6B N1B 119.2(3) . . ?
C7B C6B N1B 119.4(3) . . ?
C8B C7B C6B 118.0(3) . . ?
C8B C7B C12B 121.0(3) . . ?
C6B C7B C12B 121.0(3) . . ?
C9B C8B C7B 122.4(3) . . ?
C10B C9B C8B 117.6(3) . . ?
C10B C9B C13B 121.0(3) . . ?
C8B C9B C13B 121.3(3) . . ?
C9B C10B C11B 122.6(3) . . ?
C6B C11B C10B 118.1(3) . . ?
C6B C11B C14B 122.1(3) . . ?
C10B C11B C14B 119.8(3) . . ?
C20B C15B C16B 120.7(3) . . ?
C20B C15B N3B 119.2(3) . . ?
C16B C15B N3B 120.1(3) . . ?
C17B C16B C15B 118.0(3) . . ?
C17B C16B C21B 120.4(3) . . ?
C15B C16B C21B 121.5(3) . . ?
C18B C17B C16B 122.3(4) . . ?
C17B C18B C19B 118.0(3) . . ?
C17B C18B C22B 121.4(4) . . ?
C19B C18B C22B 120.6(4) . . ?
C18B C19B C20B 122.5(3) . . ?
C19B C20B C15B 118.4(3) . . ?
C19B C20B C23B 121.1(3) . . ?
C15B C20B C23B 120.5(3) . . ?
C31B O30B Al1B 125.9(2) . . ?
C32B C31B O30B 123.0(4) . . ?
C32B C31B C35B 124.4(4) . . ?
O30B C31B C35B 112.5(3) . . ?
C31B C32B C33B 126.0(4) . . ?
C34B C33B C32B 127.0(4) . . ?
C33B C34B Al1B 116.4(3) . . ?

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_5c
_database_code_depnum_ccdc_archive 'CCDC 1973124'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H49 Al N2 O'
_chemical_formula_sum            'C35 H49 Al N2 O'
_chemical_formula_weight         540.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H49AlN2O
_chemical_oxdiff_usercomment     TH525
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.5281(6)
_cell_length_b                   12.2177(5)
_cell_length_c                   15.9821(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3227.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2045
_cell_measurement_temperature    173.05(10)
_cell_measurement_theta_max      27.8450
_cell_measurement_theta_min      3.3190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 1 0.0740
0 1 -1 0.0740
5 0 2 0.2234
-5 -2 -1 0.2678
-5 0 -2 0.2757
0 4 5 0.1090
-1 0 0 0.2654
0 -4 -5 0.0831

_exptl_crystal_size_max          0.558
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.148
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -1.0000 0.9993 0.0052 0.0076 0.0725
0.0001 1.0000 -0.9993 -0.0052 -0.0076 -0.0725
4.9962 -0.0013 1.9986 0.1614 0.1650 0.0252
-4.9957 -1.9985 -0.9992 -0.1367 -0.1839 0.0951
-4.9962 0.0013 -1.9986 -0.1614 -0.1650 -0.0252
-0.0067 3.9983 4.9956 -0.1489 0.2761 -0.0681
-0.9996 0.0002 -0.0000 -0.0380 -0.0194 0.0048
0.0067 -3.9983 -4.9956 0.1489 -0.2761 0.0681

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7175
_diffrn_reflns_point_group_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.558
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.198
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.05(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  69.00   1.00    6.20    --   14.27  77.00  60.00   66
  2  ω     43.00  86.00   1.00    6.20    --   14.27 178.00  60.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0379766000
_diffrn_orient_matrix_UB_12      -0.0194349000
_diffrn_orient_matrix_UB_13      -0.0142054000
_diffrn_orient_matrix_UB_21      0.0193966000
_diffrn_orient_matrix_UB_22      0.0265004000
_diffrn_orient_matrix_UB_23      0.0340788000
_diffrn_orient_matrix_UB_31      -0.0048297000
_diffrn_orient_matrix_UB_32      -0.0478378000
_diffrn_orient_matrix_UB_33      0.0246494000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.320
_reflns_Friedel_fraction_full    0.374
_reflns_Friedel_fraction_max     0.280
_reflns_number_gt                3898
_reflns_number_total             4440
_reflns_odcompleteness_completeness 98.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 910 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4440
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0660P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30(H30),
 C31(H31)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.37199(5) 0.67587(6) 0.51693(6) 0.0194(2) Uani 1 1 d . . . . .
O34 O 0.34963(12) 0.57918(16) 0.43931(13) 0.0289(5) Uani 1 1 d . . . . .
N1 N 0.47469(13) 0.64222(19) 0.56283(15) 0.0200(5) Uani 1 1 d . . . . .
N3 N 0.40298(14) 0.80599(18) 0.46132(16) 0.0205(5) Uani 1 1 d . . . . .
C1 C 0.54252(16) 0.6728(2) 0.5233(2) 0.0223(6) Uani 1 1 d . . . . .
C2 C 0.54212(17) 0.7493(2) 0.45802(19) 0.0249(7) Uani 1 1 d . . . . .
H2 H 0.590093 0.755823 0.428014 0.030 Uiso 1 1 calc R . . . .
C3 C 0.47916(17) 0.8165(2) 0.43250(19) 0.0225(6) Uani 1 1 d . . . . .
C4 C 0.62292(18) 0.6257(3) 0.5491(2) 0.0341(8) Uani 1 1 d . . . . .
H4A H 0.616979 0.548890 0.560011 0.051 Uiso 1 1 calc GR . . . .
H4B H 0.641601 0.661983 0.598724 0.051 Uiso 1 1 calc GR . . . .
H4C H 0.661456 0.636273 0.504843 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.49873(19) 0.9055(3) 0.3704(2) 0.0356(8) Uani 1 1 d . . . . .
H5A H 0.481049 0.974793 0.392101 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.471510 0.890899 0.318541 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.556083 0.907618 0.361068 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.48112(16) 0.5778(2) 0.6388(2) 0.0229(6) Uani 1 1 d . . . . .
C7 C 0.47832(18) 0.4630(3) 0.6348(2) 0.0289(7) Uani 1 1 d . . . . .
C8 C 0.4842(2) 0.4053(3) 0.7098(2) 0.0395(9) Uani 1 1 d . . . . .
H8 H 0.482913 0.329191 0.708579 0.047 Uiso 1 1 calc R . . . .
C9 C 0.4920(2) 0.4576(3) 0.7852(3) 0.0483(10) Uani 1 1 d . . . . .
H9 H 0.495857 0.417383 0.834454 0.058 Uiso 1 1 calc R . . . .
C10 C 0.4940(2) 0.5702(3) 0.7875(2) 0.0421(9) Uani 1 1 d . . . . .
H10 H 0.499008 0.605420 0.838824 0.051 Uiso 1 1 calc R . . . .
C11 C 0.48874(19) 0.6323(3) 0.7154(2) 0.0305(7) Uani 1 1 d . . . . .
C12 C 0.4696(2) 0.4005(3) 0.5531(2) 0.0330(8) Uani 1 1 d . . . . .
H12 H 0.464784 0.453718 0.507428 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5440(2) 0.3282(3) 0.5360(3) 0.0467(10) Uani 1 1 d . . . . .
H13A H 0.549616 0.275350 0.580103 0.070 Uiso 1 1 calc GR . . . .
H13B H 0.591632 0.373152 0.533805 0.070 Uiso 1 1 calc GR . . . .
H13C H 0.537303 0.291016 0.483584 0.070 Uiso 1 1 calc GR . . . .
C14 C 0.3929(2) 0.3307(3) 0.5545(3) 0.0518(11) Uani 1 1 d . . . . .
H14A H 0.346779 0.376878 0.563595 0.078 Uiso 1 1 calc GR . . . .
H14B H 0.396640 0.277909 0.598786 0.078 Uiso 1 1 calc GR . . . .
H14C H 0.387228 0.293462 0.501908 0.078 Uiso 1 1 calc GR . . . .
C15 C 0.4920(2) 0.7569(3) 0.7221(2) 0.0353(8) Uani 1 1 d . . . . .
H15 H 0.485707 0.786863 0.665571 0.042 Uiso 1 1 calc R . . . .
C16 C 0.4232(3) 0.8001(3) 0.7749(3) 0.0536(11) Uani 1 1 d . . . . .
H16A H 0.427938 0.772079 0.830827 0.080 Uiso 1 1 calc GR . . . .
H16B H 0.372561 0.777140 0.751286 0.080 Uiso 1 1 calc GR . . . .
H16C H 0.425330 0.878636 0.776250 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.5739(3) 0.7963(3) 0.7563(3) 0.0639(13) Uani 1 1 d . . . . .
H17A H 0.616606 0.769712 0.721032 0.096 Uiso 1 1 calc GR . . . .
H17B H 0.581253 0.768985 0.812052 0.096 Uiso 1 1 calc GR . . . .
H17C H 0.574868 0.874866 0.757040 0.096 Uiso 1 1 calc GR . . . .
C18 C 0.34519(17) 0.8914(2) 0.44049(19) 0.0220(6) Uani 1 1 d . . . . .
C19 C 0.33205(17) 0.9749(2) 0.4993(2) 0.0251(7) Uani 1 1 d . . . . .
C20 C 0.28147(19) 1.0613(3) 0.4768(2) 0.0358(8) Uani 1 1 d . . . . .
H20 H 0.272543 1.118037 0.514459 0.043 Uiso 1 1 calc R . . . .
C21 C 0.2445(2) 1.0641(3) 0.3995(3) 0.0421(9) Uani 1 1 d . . . . .
H21 H 0.212595 1.123709 0.384674 0.050 Uiso 1 1 calc R . . . .
C22 C 0.2547(2) 0.9792(3) 0.3447(2) 0.0384(9) Uani 1 1 d . . . . .
H22 H 0.227342 0.980572 0.293883 0.046 Uiso 1 1 calc R . . . .
C23 C 0.30512(18) 0.8904(3) 0.3629(2) 0.0285(7) Uani 1 1 d . . . . .
C24 C 0.37006(17) 0.9697(2) 0.5860(2) 0.0285(7) Uani 1 1 d . . . . .
H24 H 0.372497 0.892329 0.602159 0.034 Uiso 1 1 calc R . . . .
C25 C 0.4569(2) 1.0133(3) 0.5863(3) 0.0405(9) Uani 1 1 d . . . . .
H25A H 0.457394 1.086753 0.564976 0.061 Uiso 1 1 calc GR . . . .
H25B H 0.490169 0.967615 0.551643 0.061 Uiso 1 1 calc GR . . . .
H25C H 0.477464 1.012921 0.642469 0.061 Uiso 1 1 calc GR . . . .
C26 C 0.3201(2) 1.0287(3) 0.6521(2) 0.0454(9) Uani 1 1 d . . . . .
H26A H 0.265523 1.001873 0.650836 0.068 Uiso 1 1 calc GR . . . .
H26B H 0.320271 1.105832 0.640839 0.068 Uiso 1 1 calc GR . . . .
H26C H 0.343043 1.015488 0.706390 0.068 Uiso 1 1 calc GR . . . .
C27 C 0.31055(19) 0.7950(3) 0.3035(2) 0.0319(8) Uani 1 1 d . . . . .
H27 H 0.356280 0.749309 0.320905 0.038 Uiso 1 1 calc R . . . .
C28 C 0.2332(2) 0.7263(3) 0.3111(2) 0.0439(9) Uani 1 1 d . . . . .
H28A H 0.187875 0.768149 0.291521 0.066 Uiso 1 1 calc GR . . . .
H28B H 0.224860 0.706646 0.368644 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.238576 0.661154 0.278031 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.3245(3) 0.8289(4) 0.2125(2) 0.0537(11) Uani 1 1 d . . . . .
H29A H 0.373350 0.871096 0.208604 0.081 Uiso 1 1 calc GR . . . .
H29B H 0.279633 0.872262 0.193519 0.081 Uiso 1 1 calc GR . . . .
H29C H 0.329203 0.764716 0.178212 0.081 Uiso 1 1 calc GR . . . .
C30 C 0.27902(19) 0.6650(3) 0.5876(2) 0.0297(7) Uani 1 1 d . . . . .
H30 H 0.271390 0.711045 0.633265 0.036 Uiso 1 1 calc R . . . .
C31 C 0.22457(17) 0.5857(3) 0.5669(2) 0.0310(8) Uani 1 1 d . . . . .
H31 H 0.180211 0.578669 0.602293 0.037 Uiso 1 1 calc R . . . .
C32 C 0.22731(17) 0.5111(2) 0.4967(2) 0.0292(7) Uani 1 1 d . . . . .
C33 C 0.28585(18) 0.5110(2) 0.4376(2) 0.0292(7) Uani 1 1 d . . . . .
C35 C 0.1609(2) 0.4249(3) 0.4920(3) 0.0454(9) Uani 1 1 d . . . . .
H35A H 0.184366 0.353381 0.497087 0.068 Uiso 1 1 calc GR . . . .
H35B H 0.133357 0.430750 0.439289 0.068 Uiso 1 1 calc GR . . . .
H35C H 0.122961 0.436323 0.536694 0.068 Uiso 1 1 calc GR . . . .
C36 C 0.2882(2) 0.4344(3) 0.3643(2) 0.0458(9) Uani 1 1 d . . . . .
H36A H 0.304399 0.363000 0.382781 0.069 Uiso 1 1 calc GR . . . .
H36B H 0.326172 0.461081 0.323683 0.069 Uiso 1 1 calc GR . . . .
H36C H 0.235365 0.430274 0.339425 0.069 Uiso 1 1 calc GR . . . .


_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 O34 1.752(2) . ?
Al1 N1 1.894(2) . ?
Al1 N3 1.892(2) . ?
Al1 C30 1.912(3) . ?
O34 C33 1.344(4) . ?
N1 C1 1.340(4) . ?
N1 C6 1.451(4) . ?
N3 C3 1.347(4) . ?
N3 C18 1.453(3) . ?
C1 C2 1.401(4) . ?
C1 C4 1.505(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C3 C5 1.508(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.404(4) . ?
C6 C11 1.400(4) . ?
C7 C8 1.394(4) . ?
C7 C12 1.519(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.371(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.377(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(5) . ?
C11 C15 1.527(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.539(5) . ?
C12 C14 1.527(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.512(5) . ?
C15 C17 1.536(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.404(4) . ?
C18 C23 1.406(4) . ?
C19 C20 1.394(4) . ?
C19 C24 1.523(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.398(5) . ?
C23 C27 1.506(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.531(4) . ?
C24 C26 1.522(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.534(5) . ?
C27 C29 1.530(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.363(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.446(4) . ?
C32 C33 1.353(5) . ?
C32 C35 1.523(4) . ?
C33 C36 1.499(5) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O34 Al1 N1 108.47(11) . . ?
O34 Al1 N3 106.92(11) . . ?
O34 Al1 C30 101.65(12) . . ?
N1 Al1 C30 118.46(13) . . ?
N3 Al1 N1 96.99(10) . . ?
N3 Al1 C30 123.60(12) . . ?
C33 O34 Al1 126.7(2) . . ?
C1 N1 Al1 120.4(2) . . ?
C1 N1 C6 119.0(2) . . ?
C6 N1 Al1 120.50(17) . . ?
C3 N3 Al1 119.57(19) . . ?
C3 N3 C18 117.9(2) . . ?
C18 N3 Al1 122.21(17) . . ?
N1 C1 C2 122.2(3) . . ?
N1 C1 C4 120.2(3) . . ?
C2 C1 C4 117.6(3) . . ?
C1 C2 H2 115.9 . . ?
C3 C2 C1 128.1(3) . . ?
C3 C2 H2 115.9 . . ?
N3 C3 C2 123.0(3) . . ?
N3 C3 C5 119.6(3) . . ?
C2 C3 C5 117.4(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.1(3) . . ?
C11 C6 N1 118.7(2) . . ?
C11 C6 C7 121.2(3) . . ?
C6 C7 C12 122.9(3) . . ?
C8 C7 C6 117.6(3) . . ?
C8 C7 C12 119.4(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 122.6(3) . . ?
C10 C11 C6 118.3(3) . . ?
C10 C11 C15 119.1(3) . . ?
C7 C12 H12 108.3 . . ?
C7 C12 C13 111.4(3) . . ?
C7 C12 C14 110.3(3) . . ?
C13 C12 H12 108.3 . . ?
C14 C12 H12 108.3 . . ?
C14 C12 C13 110.2(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.7 . . ?
C11 C15 C17 111.6(3) . . ?
C16 C15 C11 111.2(3) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 110.7(3) . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 118.0(3) . . ?
C19 C18 C23 121.6(3) . . ?
C23 C18 N3 120.4(3) . . ?
C18 C19 C24 121.0(3) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C24 121.0(3) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.1 . . ?
C21 C22 C23 121.9(3) . . ?
C23 C22 H22 119.1 . . ?
C18 C23 C27 122.3(3) . . ?
C22 C23 C18 117.2(3) . . ?
C22 C23 C27 120.3(3) . . ?
C19 C24 H24 107.3 . . ?
C19 C24 C25 112.0(3) . . ?
C25 C24 H24 107.3 . . ?
C26 C24 C19 112.8(3) . . ?
C26 C24 H24 107.3 . . ?
C26 C24 C25 110.0(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.9 . . ?
C23 C27 C28 108.9(3) . . ?
C23 C27 C29 113.5(3) . . ?
C28 C27 H27 107.9 . . ?
C29 C27 H27 107.9 . . ?
C29 C27 C28 110.4(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C30 H30 122.1 . . ?
C31 C30 Al1 115.9(3) . . ?
C31 C30 H30 122.1 . . ?
C30 C31 H31 116.0 . . ?
C30 C31 C32 128.0(3) . . ?
C32 C31 H31 116.0 . . ?
C31 C32 C35 116.8(3) . . ?
C33 C32 C31 124.4(3) . . ?
C33 C32 C35 118.7(3) . . ?
O34 C33 C32 123.1(3) . . ?
O34 C33 C36 112.5(3) . . ?
C32 C33 C36 124.4(3) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O34 C33 C32 2.3(4) . . . . ?
Al1 O34 C33 C36 -176.6(2) . . . . ?
Al1 N1 C1 C2 14.0(4) . . . . ?
Al1 N1 C1 C4 -166.6(2) . . . . ?
Al1 N1 C6 C7 83.4(3) . . . . ?
Al1 N1 C6 C11 -95.5(3) . . . . ?
Al1 N3 C3 C2 -16.0(4) . . . . ?
Al1 N3 C3 C5 164.8(2) . . . . ?
Al1 N3 C18 C19 90.3(3) . . . . ?
Al1 N3 C18 C23 -90.8(3) . . . . ?
Al1 C30 C31 C32 -2.1(4) . . . . ?
O34 Al1 N1 C1 80.9(2) . . . . ?
O34 Al1 N1 C6 -95.7(2) . . . . ?
O34 Al1 N3 C3 -81.4(2) . . . . ?
O34 Al1 N3 C18 92.0(2) . . . . ?
N1 Al1 O34 C33 120.6(2) . . . . ?
N1 Al1 N3 C3 30.4(2) . . . . ?
N1 Al1 N3 C18 -156.2(2) . . . . ?
N1 C1 C2 C3 10.9(5) . . . . ?
N1 C6 C7 C8 -179.6(3) . . . . ?
N1 C6 C7 C12 0.7(4) . . . . ?
N1 C6 C11 C10 179.3(3) . . . . ?
N1 C6 C11 C15 -1.1(4) . . . . ?
N3 Al1 O34 C33 -135.8(2) . . . . ?
N3 Al1 N1 C1 -29.6(2) . . . . ?
N3 Al1 N1 C6 153.8(2) . . . . ?
N3 C18 C19 C20 175.1(3) . . . . ?
N3 C18 C19 C24 -6.6(4) . . . . ?
N3 C18 C23 C22 -175.6(3) . . . . ?
N3 C18 C23 C27 8.7(4) . . . . ?
C1 N1 C6 C7 -93.2(3) . . . . ?
C1 N1 C6 C11 87.9(3) . . . . ?
C1 C2 C3 N3 -9.7(5) . . . . ?
C1 C2 C3 C5 169.5(3) . . . . ?
C3 N3 C18 C19 -96.2(3) . . . . ?
C3 N3 C18 C23 82.7(3) . . . . ?
C4 C1 C2 C3 -168.5(3) . . . . ?
C6 N1 C1 C2 -169.4(3) . . . . ?
C6 N1 C1 C4 10.0(4) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C6 C7 C12 C13 117.2(3) . . . . ?
C6 C7 C12 C14 -120.2(3) . . . . ?
C6 C11 C15 C16 120.0(3) . . . . ?
C6 C11 C15 C17 -115.8(4) . . . . ?
C7 C6 C11 C10 0.4(4) . . . . ?
C7 C6 C11 C15 180.0(3) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C8 C7 C12 C13 -62.6(4) . . . . ?
C8 C7 C12 C14 60.1(4) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
C9 C10 C11 C6 0.1(5) . . . . ?
C9 C10 C11 C15 -179.5(4) . . . . ?
C10 C11 C15 C16 -60.4(4) . . . . ?
C10 C11 C15 C17 63.8(4) . . . . ?
C11 C6 C7 C8 -0.7(4) . . . . ?
C11 C6 C7 C12 179.6(3) . . . . ?
C12 C7 C8 C9 -179.8(3) . . . . ?
C18 N3 C3 C2 170.4(3) . . . . ?
C18 N3 C3 C5 -8.8(4) . . . . ?
C18 C19 C20 C21 0.9(5) . . . . ?
C18 C19 C24 C25 84.0(3) . . . . ?
C18 C19 C24 C26 -151.3(3) . . . . ?
C18 C23 C27 C28 101.1(3) . . . . ?
C18 C23 C27 C29 -135.5(3) . . . . ?
C19 C18 C23 C22 3.3(4) . . . . ?
C19 C18 C23 C27 -172.4(3) . . . . ?
C19 C20 C21 C22 2.4(5) . . . . ?
C20 C19 C24 C25 -97.7(3) . . . . ?
C20 C19 C24 C26 27.0(4) . . . . ?
C20 C21 C22 C23 -3.0(6) . . . . ?
C21 C22 C23 C18 0.2(5) . . . . ?
C21 C22 C23 C27 175.9(3) . . . . ?
C22 C23 C27 C28 -74.4(4) . . . . ?
C22 C23 C27 C29 49.0(4) . . . . ?
C23 C18 C19 C20 -3.8(4) . . . . ?
C23 C18 C19 C24 174.5(3) . . . . ?
C24 C19 C20 C21 -177.4(3) . . . . ?
C30 Al1 O34 C33 -5.0(3) . . . . ?
C30 Al1 N1 C1 -164.1(2) . . . . ?
C30 Al1 N1 C6 19.4(3) . . . . ?
C30 Al1 N3 C3 161.5(2) . . . . ?
C30 Al1 N3 C18 -25.1(3) . . . . ?
C30 C31 C32 C33 -1.8(5) . . . . ?
C30 C31 C32 C35 175.9(3) . . . . ?
C31 C32 C33 O34 1.9(5) . . . . ?
C31 C32 C33 C36 -179.3(3) . . . . ?
C35 C32 C33 O34 -175.7(3) . . . . ?
C35 C32 C33 C36 3.1(5) . . . . ?

_olex2_date_sample_data_collection 2019-10-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.095
_oxdiff_exptl_absorpt_empirical_full_min 0.912
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END

####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 1973126'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H47 Al N2 O'
_chemical_formula_sum            'C34 H47 Al N2 O'
_chemical_formula_weight         526.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H47AlN2O
_chemical_oxdiff_usercomment     TH371
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.1355(5)
_cell_length_b                   12.4185(4)
_cell_length_c                   15.8598(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3177.96(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      28.1790
_cell_measurement_theta_min      3.2580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 1 0.0742
-5 0 -2 0.1922
0 1 -1 0.2312
1 -1 -5 0.1948
0 -1 1 0.1417
0 -1 -1 0.2597
5 0 1 0.2031

_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.421
_exptl_crystal_size_min          0.334
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 0.9994 0.9998 -0.0388 0.0270 0.0550
-4.9983 0.0010 -2.0016 -0.1533 -0.1434 -0.1102
-0.0001 0.9995 -1.0002 -0.0460 0.0460 -0.0321
0.9997 -0.9994 -4.9993 0.0536 0.0435 -0.2245
0.0001 -0.9995 1.0002 0.0460 -0.0460 0.0321
0.0001 -0.9994 -0.9998 0.0388 -0.0270 -0.0550
4.9983 -0.0010 1.0016 0.1497 0.1529 0.0667

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.814
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7052
_diffrn_reflns_point_group_measured_fraction_full 0.728
_diffrn_reflns_point_group_measured_fraction_max 0.585
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.213
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.814
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  75.00   1.00    2.04    --   14.43  57.00-120.00   72
  2  ω     29.00  66.00   1.00    2.04    --   14.43  57.00 150.00   37
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0292181000
_diffrn_orient_matrix_UB_12      -0.0424469000
_diffrn_orient_matrix_UB_13      0.0036042000
_diffrn_orient_matrix_UB_21      0.0325075000
_diffrn_orient_matrix_UB_22      0.0364927000
_diffrn_orient_matrix_UB_23      -0.0095059000
_diffrn_orient_matrix_UB_31      0.0046100000
_diffrn_orient_matrix_UB_32      0.0114307000
_diffrn_orient_matrix_UB_33      0.0435479000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.388
_reflns_Friedel_fraction_full    0.446
_reflns_Friedel_fraction_max     0.339
_reflns_number_gt                3983
_reflns_number_total             4588
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1069 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0444
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²+0.7691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30(H30),
 C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.62730(5) 0.82035(7) 0.31213(7) 0.0245(2) Uani 1 1 d . . . . .
O35 O 0.65727(15) 0.91992(19) 0.38789(16) 0.0391(6) Uani 1 1 d . . . . .
N1 N 0.52286(15) 0.85970(19) 0.26806(16) 0.0211(6) Uani 1 1 d . . . . .
N3 N 0.59141(15) 0.69706(19) 0.37288(16) 0.0206(6) Uani 1 1 d . . . . .
C1 C 0.45261(17) 0.8336(2) 0.3085(2) 0.0234(6) Uani 1 1 d . . . . .
C2 C 0.4500(2) 0.7594(2) 0.3745(2) 0.0253(7) Uani 1 1 d . . . . .
H2 H 0.399353 0.755182 0.404812 0.030 Uiso 1 1 calc R . . . .
C3 C 0.51332(19) 0.6904(2) 0.4013(2) 0.0238(7) Uani 1 1 d . . . . .
C4 C 0.3716(2) 0.8838(3) 0.2820(2) 0.0356(9) Uani 1 1 d . . . . .
H4A H 0.358826 0.862564 0.223897 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.376003 0.962350 0.285309 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.327305 0.858942 0.319528 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.4895(2) 0.6043(3) 0.4636(2) 0.0362(9) Uani 1 1 d . . . . .
H5A H 0.514823 0.620184 0.518401 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.509187 0.534253 0.443424 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.429096 0.602532 0.469575 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.51655(19) 0.9238(3) 0.1917(2) 0.0260(7) Uani 1 1 d . . . . .
C7 C 0.5057(2) 0.8714(3) 0.1142(2) 0.0362(8) Uani 1 1 d . . . . .
C8 C 0.4999(3) 0.9343(4) 0.0418(3) 0.0491(11) Uani 1 1 d . . . . .
H8 H 0.492222 0.899885 -0.011078 0.059 Uiso 1 1 calc R . . . .
C9 C 0.5050(3) 1.0442(4) 0.0445(3) 0.0556(12) Uani 1 1 d . . . . .
H9 H 0.500752 1.085258 -0.005826 0.067 Uiso 1 1 calc R . . . .
C10 C 0.5163(3) 1.0948(3) 0.1210(3) 0.0454(10) Uani 1 1 d . . . . .
H10 H 0.520241 1.171112 0.122680 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5220(2) 1.0367(3) 0.1961(2) 0.0315(8) Uani 1 1 d . . . . .
C12 C 0.4991(3) 0.7494(3) 0.1067(2) 0.0436(10) Uani 1 1 d . . . . .
H12 H 0.502072 0.718350 0.164821 0.052 Uiso 1 1 calc R . . . .
C13 C 0.5715(3) 0.7033(4) 0.0554(3) 0.0593(12) Uani 1 1 d . . . . .
H13A H 0.570513 0.733736 -0.001583 0.089 Uiso 1 1 calc GR . . . .
H13B H 0.566229 0.624797 0.052144 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.623929 0.721956 0.082936 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.4165(3) 0.7139(4) 0.0671(3) 0.0640(13) Uani 1 1 d . . . . .
H14A H 0.370395 0.746781 0.098066 0.096 Uiso 1 1 calc GR . . . .
H14B H 0.411776 0.635342 0.069864 0.096 Uiso 1 1 calc GR . . . .
H14C H 0.414576 0.737126 0.008043 0.096 Uiso 1 1 calc GR . . . .
C15 C 0.5333(2) 1.0969(3) 0.2789(2) 0.0362(9) Uani 1 1 d . . . . .
H15 H 0.537361 1.042635 0.325366 0.043 Uiso 1 1 calc R . . . .
C16 C 0.4602(3) 1.1714(3) 0.2979(3) 0.0533(11) Uani 1 1 d . . . . .
H16A H 0.455979 1.226206 0.253607 0.080 Uiso 1 1 calc GR . . . .
H16B H 0.468900 1.206629 0.352471 0.080 Uiso 1 1 calc GR . . . .
H16C H 0.408930 1.129223 0.299691 0.080 Uiso 1 1 calc GR . . . .
C17 C 0.6138(3) 1.1620(3) 0.2773(3) 0.0570(12) Uani 1 1 d . . . . .
H17A H 0.660444 1.114056 0.264696 0.085 Uiso 1 1 calc GR . . . .
H17B H 0.622526 1.195858 0.332453 0.085 Uiso 1 1 calc GR . . . .
H17C H 0.610093 1.217850 0.233836 0.085 Uiso 1 1 calc GR . . . .
C18 C 0.64802(19) 0.6108(2) 0.3947(2) 0.0228(7) Uani 1 1 d . . . . .
C19 C 0.6908(2) 0.6098(3) 0.4717(2) 0.0268(7) Uani 1 1 d . . . . .
C20 C 0.7415(2) 0.5225(3) 0.4895(2) 0.0390(9) Uani 1 1 d . . . . .
H20 H 0.771103 0.520724 0.541286 0.047 Uiso 1 1 calc R . . . .
C21 C 0.7499(2) 0.4381(3) 0.4334(3) 0.0420(10) Uani 1 1 d . . . . .
H21 H 0.783515 0.377954 0.447701 0.050 Uiso 1 1 calc R . . . .
C22 C 0.7097(2) 0.4406(3) 0.3564(2) 0.0364(9) Uani 1 1 d . . . . .
H22 H 0.717002 0.382924 0.317841 0.044 Uiso 1 1 calc R . . . .
C23 C 0.65847(19) 0.5268(2) 0.3347(2) 0.0271(7) Uani 1 1 d . . . . .
C24 C 0.6846(2) 0.7022(3) 0.5340(2) 0.0329(8) Uani 1 1 d . . . . .
H24 H 0.637804 0.749780 0.516108 0.040 Uiso 1 1 calc R . . . .
C25 C 0.7642(2) 0.7682(3) 0.5316(3) 0.0433(10) Uani 1 1 d . . . . .
H25A H 0.810753 0.723461 0.550272 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.758722 0.830506 0.569094 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.774348 0.793072 0.473858 0.065 Uiso 1 1 calc GR . . . .
C26 C 0.6671(3) 0.6631(4) 0.6245(2) 0.0569(12) Uani 1 1 d . . . . .
H26A H 0.615212 0.622170 0.625388 0.085 Uiso 1 1 calc GR . . . .
H26B H 0.662378 0.725353 0.662151 0.085 Uiso 1 1 calc GR . . . .
H26C H 0.712701 0.616896 0.643482 0.085 Uiso 1 1 calc GR . . . .
C27 C 0.6164(2) 0.5312(3) 0.2496(2) 0.0333(8) Uani 1 1 d . . . . .
H27 H 0.611531 0.608833 0.233502 0.040 Uiso 1 1 calc R . . . .
C28 C 0.5287(2) 0.4845(4) 0.2524(3) 0.0590(13) Uani 1 1 d . . . . .
H28A H 0.530928 0.409907 0.272413 0.088 Uiso 1 1 calc GR . . . .
H28B H 0.504456 0.486367 0.195784 0.088 Uiso 1 1 calc GR . . . .
H28C H 0.494449 0.527394 0.290895 0.088 Uiso 1 1 calc GR . . . .
C29 C 0.6655(3) 0.4750(3) 0.1805(3) 0.0492(10) Uani 1 1 d . . . . .
H29A H 0.721804 0.504423 0.178638 0.074 Uiso 1 1 calc GR . . . .
H29B H 0.638241 0.486715 0.126084 0.074 Uiso 1 1 calc GR . . . .
H29C H 0.667983 0.397620 0.192411 0.074 Uiso 1 1 calc GR . . . .
C30 C 0.7206(2) 0.8198(3) 0.2383(3) 0.0395(9) Uani 1 1 d . . . . .
H30 H 0.723506 0.773059 0.190937 0.047 Uiso 1 1 calc R . . . .
C31 C 0.7827(2) 0.8896(3) 0.2570(3) 0.0475(10) Uani 1 1 d . . . . .
H31 H 0.828804 0.890369 0.219807 0.057 Uiso 1 1 calc R . . . .
C32 C 0.7857(2) 0.9619(3) 0.3265(3) 0.0423(10) Uani 1 1 d . . . . .
H32 H 0.834226 1.004764 0.331390 0.051 Uiso 1 1 calc R . . . .
C33 C 0.7272(3) 0.9761(3) 0.3864(3) 0.0446(10) Uani 1 1 d . . . . .
C34 C 0.7349(3) 1.0544(4) 0.4568(3) 0.0611(13) Uani 1 1 d . . . . .
H34A H 0.691700 1.109433 0.451599 0.092 Uiso 1 1 calc GR . . . .
H34B H 0.789551 1.088757 0.454613 0.092 Uiso 1 1 calc GR . . . .
H34C H 0.728587 1.016595 0.510667 0.092 Uiso 1 1 calc GR . . . .


_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 O35 1.791(3) . ?
Al1 N1 1.889(3) . ?
Al1 N3 1.899(3) . ?
Al1 C30 1.907(4) . ?
O35 C33 1.327(4) . ?
N1 C1 1.342(4) . ?
N1 C6 1.453(4) . ?
N3 C3 1.341(4) . ?
N3 C18 1.450(4) . ?
C1 C2 1.396(5) . ?
C1 C4 1.507(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(4) . ?
C3 C5 1.505(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.402(5) . ?
C6 C11 1.407(5) . ?
C7 C8 1.391(5) . ?
C7 C12 1.524(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(5) . ?
C11 C15 1.523(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.534(6) . ?
C12 C14 1.538(6) . ?
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 H15 1.0000 . ?
C15 C16 1.530(5) . ?
C15 C17 1.531(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.402(4) . ?
C18 C23 1.422(4) . ?
C19 C20 1.388(5) . ?
C19 C24 1.517(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(5) . ?
C23 C27 1.510(5) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(5) . ?
C24 C26 1.542(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 H27 1.0000 . ?
C27 C28 1.531(5) . ?
C27 C29 1.521(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.358(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.422(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.350(6) . ?
C33 C34 1.486(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
O35 Al1 N1 108.10(12) . . ?
O35 Al1 N3 107.37(12) . . ?
O35 Al1 C30 101.62(15) . . ?
N1 Al1 N3 97.14(11) . . ?
N1 Al1 C30 118.56(15) . . ?
N3 Al1 C30 123.30(14) . . ?
C33 O35 Al1 125.5(3) . . ?
C1 N1 Al1 121.0(2) . . ?
C1 N1 C6 118.1(3) . . ?
C6 N1 Al1 120.84(19) . . ?
C3 N3 Al1 120.5(2) . . ?
C3 N3 C18 117.8(2) . . ?
C18 N3 Al1 121.66(19) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 C4 120.0(3) . . ?
C2 C1 C4 117.1(3) . . ?
C1 C2 H2 116.2 . . ?
C1 C2 C3 127.6(3) . . ?
C3 C2 H2 116.2 . . ?
N3 C3 C2 123.1(3) . . ?
N3 C3 C5 120.3(3) . . ?
C2 C3 C5 116.6(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.1(3) . . ?
C7 C6 C11 120.9(3) . . ?
C11 C6 N1 120.0(3) . . ?
C6 C7 C12 122.6(3) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C12 119.3(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(4) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 122.6(3) . . ?
C10 C11 C6 118.0(3) . . ?
C10 C11 C15 119.4(3) . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C13 111.0(3) . . ?
C7 C12 C14 112.2(3) . . ?
C13 C12 H12 108.0 . . ?
C13 C12 C14 109.7(3) . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.2 . . ?
C11 C15 C16 111.9(3) . . ?
C11 C15 C17 110.3(3) . . ?
C16 C15 H15 108.2 . . ?
C16 C15 C17 109.7(3) . . ?
C17 C15 H15 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 121.6(3) . . ?
C19 C18 C23 121.2(3) . . ?
C23 C18 N3 117.2(3) . . ?
C18 C19 C24 121.9(3) . . ?
C20 C19 C18 118.3(3) . . ?
C20 C19 C24 119.8(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(4) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C27 121.2(3) . . ?
C22 C23 C18 117.8(3) . . ?
C22 C23 C27 121.0(3) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C25 109.6(3) . . ?
C19 C24 C26 112.3(3) . . ?
C25 C24 H24 108.2 . . ?
C25 C24 C26 110.3(3) . . ?
C26 C24 H24 108.2 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.4 . . ?
C23 C27 C28 112.1(3) . . ?
C23 C27 C29 113.1(3) . . ?
C28 C27 H27 107.4 . . ?
C29 C27 H27 107.4 . . ?
C29 C27 C28 109.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C30 H30 121.8 . . ?
C31 C30 Al1 116.4(3) . . ?
C31 C30 H30 121.8 . . ?
C30 C31 H31 116.6 . . ?
C30 C31 C32 126.7(4) . . ?
C32 C31 H31 116.6 . . ?
C31 C32 H32 116.4 . . ?
C33 C32 C31 127.1(3) . . ?
C33 C32 H32 116.4 . . ?
O35 C33 C32 122.5(4) . . ?
O35 C33 C34 113.7(4) . . ?
C32 C33 C34 123.8(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O35 C33 C32 -1.5(5) . . . . ?
Al1 O35 C33 C34 179.1(3) . . . . ?
Al1 N1 C1 C2 -13.1(4) . . . . ?
Al1 N1 C1 C4 168.0(2) . . . . ?
Al1 N1 C6 C7 95.1(3) . . . . ?
Al1 N1 C6 C11 -84.4(3) . . . . ?
Al1 N3 C3 C2 13.6(4) . . . . ?
Al1 N3 C3 C5 -167.7(2) . . . . ?
Al1 N3 C18 C19 91.8(3) . . . . ?
Al1 N3 C18 C23 -88.1(3) . . . . ?
Al1 C30 C31 C32 1.0(5) . . . . ?
O35 Al1 N1 C1 -84.0(2) . . . . ?
O35 Al1 N1 C6 92.9(2) . . . . ?
O35 Al1 N3 C3 84.4(2) . . . . ?
O35 Al1 N3 C18 -91.6(2) . . . . ?
N1 Al1 O35 C33 -124.3(3) . . . . ?
N1 Al1 N3 C3 -27.1(2) . . . . ?
N1 Al1 N3 C18 156.8(2) . . . . ?
N1 C1 C2 C3 -9.9(5) . . . . ?
N1 C6 C7 C8 -179.9(3) . . . . ?
N1 C6 C7 C12 0.8(5) . . . . ?
N1 C6 C11 C10 179.5(3) . . . . ?
N1 C6 C11 C15 -0.8(5) . . . . ?
N3 Al1 O35 C33 131.9(3) . . . . ?
N3 Al1 N1 C1 27.0(2) . . . . ?
N3 Al1 N1 C6 -156.2(2) . . . . ?
N3 C18 C19 C20 177.6(3) . . . . ?
N3 C18 C19 C24 -4.0(4) . . . . ?
N3 C18 C23 C22 -177.0(3) . . . . ?
N3 C18 C23 C27 3.7(4) . . . . ?
C1 N1 C6 C7 -88.0(4) . . . . ?
C1 N1 C6 C11 92.5(4) . . . . ?
C1 C2 C3 N3 9.5(5) . . . . ?
C1 C2 C3 C5 -169.2(3) . . . . ?
C3 N3 C18 C19 -84.3(4) . . . . ?
C3 N3 C18 C23 95.7(3) . . . . ?
C4 C1 C2 C3 169.0(3) . . . . ?
C6 N1 C1 C2 169.9(3) . . . . ?
C6 N1 C1 C4 -8.9(4) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
C6 C7 C12 C13 -116.4(4) . . . . ?
C6 C7 C12 C14 120.5(4) . . . . ?
C6 C11 C15 C16 -117.8(4) . . . . ?
C6 C11 C15 C17 119.7(4) . . . . ?
C7 C6 C11 C10 0.0(5) . . . . ?
C7 C6 C11 C15 179.7(3) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C7 C12 C13 64.3(5) . . . . ?
C8 C7 C12 C14 -58.7(5) . . . . ?
C8 C9 C10 C11 -0.6(7) . . . . ?
C9 C10 C11 C6 0.5(6) . . . . ?
C9 C10 C11 C15 -179.2(4) . . . . ?
C10 C11 C15 C16 62.0(4) . . . . ?
C10 C11 C15 C17 -60.5(4) . . . . ?
C11 C6 C7 C8 -0.4(5) . . . . ?
C11 C6 C7 C12 -179.7(3) . . . . ?
C12 C7 C8 C9 179.7(4) . . . . ?
C18 N3 C3 C2 -170.2(3) . . . . ?
C18 N3 C3 C5 8.5(4) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C18 C19 C24 C25 -105.3(3) . . . . ?
C18 C19 C24 C26 131.7(3) . . . . ?
C18 C23 C27 C28 -86.7(4) . . . . ?
C18 C23 C27 C29 149.4(3) . . . . ?
C19 C18 C23 C22 3.0(4) . . . . ?
C19 C18 C23 C27 -176.2(3) . . . . ?
C19 C20 C21 C22 2.2(6) . . . . ?
C20 C19 C24 C25 73.0(4) . . . . ?
C20 C19 C24 C26 -49.9(4) . . . . ?
C20 C21 C22 C23 -1.5(6) . . . . ?
C21 C22 C23 C18 -1.0(5) . . . . ?
C21 C22 C23 C27 178.2(3) . . . . ?
C22 C23 C27 C28 94.1(4) . . . . ?
C22 C23 C27 C29 -29.8(5) . . . . ?
C23 C18 C19 C20 -2.4(5) . . . . ?
C23 C18 C19 C24 176.0(3) . . . . ?
C24 C19 C20 C21 -178.6(3) . . . . ?
C30 Al1 O35 C33 1.2(3) . . . . ?
C30 Al1 N1 C1 161.2(2) . . . . ?
C30 Al1 N1 C6 -21.9(3) . . . . ?
C30 Al1 N3 C3 -158.3(3) . . . . ?
C30 Al1 N3 C18 25.6(3) . . . . ?
C30 C31 C32 C33 -1.1(7) . . . . ?
C31 C32 C33 O35 1.3(6) . . . . ?
C31 C32 C33 C34 -179.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.098
_oxdiff_exptl_absorpt_empirical_full_min 0.929
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END
####################################################################### 
# 
# 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_6c
_database_code_depnum_ccdc_archive 'CCDC 1973116'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 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         'C29 H37 Al N2 O'
_chemical_formula_sum            'C29 H37 Al N2 O'
_chemical_formula_weight         456.58

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   35.5193(16)
_cell_length_b                   16.6387(6)
_cell_length_c                   18.3906(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.240(5)
_cell_angle_gamma                90
_cell_volume                     10727.8(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6147
_cell_measurement_theta_min      2.3237
_cell_measurement_theta_max      28.0790

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             3936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.399
_exptl_crystal_size_min          0.319
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            18700
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.534
_diffrn_reflns_theta_max         28.244
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.810
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             10750
_reflns_number_gt                7805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0656P)²+11.8884P] 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         10750
_refine_ls_number_parameters     648
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Al1A Al 0.36930(2) 0.89244(4) 0.33791(3) 0.03240(16) Uani 1 1 d . . . . .
C1A C 0.36561(6) 1.04703(13) 0.26773(13) 0.0400(5) Uani 1 1 d . . . . .
N1A N 0.35265(5) 0.99871(10) 0.31580(10) 0.0351(4) Uani 1 1 d . . . . .
C2A C 0.39113(7) 1.02045(14) 0.22231(14) 0.0437(6) Uani 1 1 d . . . . .
H2A H 0.400476 1.060117 0.192604 0.052 Uiso 1 1 calc R U . . .
C3A C 0.40433(6) 0.94265(13) 0.21574(12) 0.0378(5) Uani 1 1 d . . . . .
N3A N 0.39616(5) 0.88179(10) 0.25805(9) 0.0323(4) Uani 1 1 d . . . . .
C4A C 0.35225(8) 1.13288(14) 0.26002(16) 0.0563(7) Uani 1 1 d . . . . .
H4A H 0.324812 1.134095 0.241433 0.084 Uiso 1 1 calc R U . . .
H4B H 0.365952 1.161056 0.225439 0.084 Uiso 1 1 calc R U . . .
H4C H 0.357300 1.159409 0.308184 0.084 Uiso 1 1 calc R U . . .
C5A C 0.42901(8) 0.92644(16) 0.15758(14) 0.0517(6) Uani 1 1 d . . . . .
H5A H 0.454216 0.907962 0.181266 0.077 Uiso 1 1 calc R U . . .
H5B H 0.431777 0.975940 0.130034 0.077 Uiso 1 1 calc R U . . .
H5C H 0.417044 0.884926 0.123731 0.077 Uiso 1 1 calc R U . . .
C6A C 0.32308(6) 1.02743(13) 0.35531(13) 0.0379(5) Uani 1 1 d . . . . .
C7A C 0.28512(7) 1.01391(13) 0.32509(15) 0.0454(6) Uani 1 1 d . . . . .
C8A C 0.25696(7) 1.04079(15) 0.36485(19) 0.0604(8) Uani 1 1 d . . . . .
H8A H 0.230915 1.032070 0.344880 0.073 Uiso 1 1 calc R U . . .
C9A C 0.26562(9) 1.07924(16) 0.4316(2) 0.0639(8) Uani 1 1 d . . . . .
C10A C 0.30319(9) 1.08984(17) 0.45972(17) 0.0619(8) Uani 1 1 d . . . . .
H10A H 0.309593 1.115289 0.506311 0.074 Uiso 1 1 calc R U . . .
C11A C 0.33267(7) 1.06496(15) 0.42308(15) 0.0490(6) Uani 1 1 d . . . . .
C12A C 0.27486(8) 0.97266(17) 0.25179(17) 0.0623(8) Uani 1 1 d . . . . .
H12A H 0.285230 1.003296 0.214013 0.093 Uiso 1 1 calc R U . . .
H12B H 0.247042 0.969503 0.238749 0.093 Uiso 1 1 calc R U . . .
H12C H 0.285622 0.918301 0.254858 0.093 Uiso 1 1 calc R U . . .
C13A C 0.23475(11) 1.1120(2) 0.4710(3) 0.1006(14) Uani 1 1 d . . . . .
H13A H 0.209697 1.097731 0.443407 0.151 Uiso 1 1 calc R U . . .
H13B H 0.237006 1.170619 0.474536 0.151 Uiso 1 1 calc R U . . .
H13C H 0.237505 1.088902 0.520575 0.151 Uiso 1 1 calc R U . . .
C14A C 0.37331(9) 1.0815(2) 0.45600(19) 0.0759(9) Uani 1 1 d . . . . .
H14A H 0.386526 1.030638 0.469302 0.114 Uiso 1 1 calc R U . . .
H14B H 0.374011 1.114773 0.500191 0.114 Uiso 1 1 calc R U . . .
H14C H 0.385982 1.110042 0.420039 0.114 Uiso 1 1 calc R U . . .
C15A C 0.40811(6) 0.80164(12) 0.24269(11) 0.0318(5) Uani 1 1 d . . . . .
C16A C 0.44271(6) 0.77128(13) 0.27938(12) 0.0346(5) Uani 1 1 d . . . . .
C17A C 0.45208(7) 0.69228(14) 0.26583(12) 0.0399(5) Uani 1 1 d . . . . .
H17A H 0.475350 0.670880 0.291091 0.048 Uiso 1 1 calc R U . . .
C18A C 0.42876(7) 0.64361(14) 0.21689(12) 0.0425(5) Uani 1 1 d . . . . .
C19A C 0.39504(7) 0.67577(14) 0.18057(12) 0.0413(5) Uani 1 1 d . . . . .
H19A H 0.378979 0.643319 0.146104 0.050 Uiso 1 1 calc R U . . .
C20A C 0.38385(6) 0.75399(14) 0.19278(11) 0.0363(5) Uani 1 1 d . . . . .
C21A C 0.46953(7) 0.82198(15) 0.33194(14) 0.0466(6) Uani 1 1 d . . . . .
H21A H 0.471857 0.875251 0.310364 0.070 Uiso 1 1 calc R U . . .
H21B H 0.494654 0.796225 0.341344 0.070 Uiso 1 1 calc R U . . .
H21C H 0.459568 0.827533 0.378384 0.070 Uiso 1 1 calc R U . . .
C22A C 0.43955(9) 0.55753(16) 0.20433(16) 0.0641(8) Uani 1 1 d . . . . .
H22A H 0.464913 0.546422 0.232227 0.096 Uiso 1 1 calc R U . . .
H22B H 0.439888 0.548913 0.151724 0.096 Uiso 1 1 calc R U . . .
H22C H 0.420857 0.521379 0.220892 0.096 Uiso 1 1 calc R U . . .
C23A C 0.34612(7) 0.78568(17) 0.15416(14) 0.0525(6) Uani 1 1 d . . . . .
H23A H 0.329361 0.796331 0.190499 0.079 Uiso 1 1 calc R U . . .
H23B H 0.334202 0.745712 0.118586 0.079 Uiso 1 1 calc R U . . .
H23C H 0.350279 0.835580 0.128275 0.079 Uiso 1 1 calc R U . . .
O30A O 0.40202(4) 0.88941(10) 0.41973(8) 0.0410(4) Uani 1 1 d . . . . .
C31A C 0.39770(6) 0.85155(14) 0.48275(12) 0.0382(5) Uani 1 1 d . . . . .
C32A C 0.36687(7) 0.80669(13) 0.48958(12) 0.0383(5) Uani 1 1 d . . . . .
C33A C 0.33639(6) 0.78922(13) 0.42845(12) 0.0390(5) Uani 1 1 d . . . . .
H33A H 0.316794 0.754705 0.439651 0.047 Uiso 1 1 calc R U . . .
C34A C 0.33226(6) 0.81536(13) 0.35835(12) 0.0384(5) Uani 1 1 d . . . . .
H34A H 0.312321 0.796839 0.321453 0.046 Uiso 1 1 calc R U . . .
C35A C 0.43121(8) 0.86472(19) 0.54176(14) 0.0618(7) Uani 1 1 d . . . . .
H35A H 0.452576 0.831380 0.531909 0.093 Uiso 1 1 calc R U . . .
H35B H 0.424426 0.849956 0.589589 0.093 Uiso 1 1 calc R U . . .
H35C H 0.438644 0.921475 0.542512 0.093 Uiso 1 1 calc R U . . .
C36A C 0.36303(9) 0.76666(17) 0.56199(14) 0.0587(7) Uani 1 1 d . . . . .
H36A H 0.387835 0.766602 0.594238 0.088 Uiso 1 1 calc R U . . .
H36B H 0.354263 0.711195 0.552784 0.088 Uiso 1 1 calc R U . . .
H36C H 0.344495 0.796290 0.585788 0.088 Uiso 1 1 calc R U . . .
Al1B Al 0.38007(2) 0.39905(4) 0.38679(5) 0.0291(2) Uani 0.889(2) 1 d D U P A 1
O30B O 0.35597(5) 0.38232(10) 0.29775(9) 0.0361(4) Uani 0.889(2) 1 d D U P A 1
C31B C 0.32255(7) 0.34165(15) 0.27881(16) 0.0333(6) Uani 0.889(2) 1 d D U P A 1
C32B C 0.30490(7) 0.30279(17) 0.32830(17) 0.0350(6) Uani 0.889(2) 1 d D U P A 1
C33B C 0.32015(7) 0.29785(15) 0.40588(17) 0.0377(6) Uani 0.889(2) 1 d D U P A 1
H33B H 0.305727 0.266112 0.434392 0.045 Uiso 0.889(2) 1 calc R U P A 1
C34B C 0.35178(7) 0.33164(15) 0.44364(15) 0.0372(6) Uani 0.889(2) 1 d D U P A 1
H34B H 0.359605 0.322807 0.494878 0.045 Uiso 0.889(2) 1 calc R U P A 1
C35B C 0.30938(9) 0.3456(2) 0.19697(15) 0.0548(8) Uani 0.889(2) 1 d D U P A 1
H35D H 0.305512 0.401797 0.181775 0.082 Uiso 0.889(2) 1 calc R U P A 1
H35E H 0.285320 0.316102 0.184420 0.082 Uiso 0.889(2) 1 calc R U P A 1
H35F H 0.328728 0.321300 0.171378 0.082 Uiso 0.889(2) 1 calc R U P A 1
C36B C 0.26742(8) 0.2591(2) 0.3043(2) 0.0567(9) Uani 0.889(2) 1 d D U P A 1
H36D H 0.258309 0.269845 0.252071 0.085 Uiso 0.889(2) 1 calc R U P A 1
H36E H 0.248477 0.278036 0.333675 0.085 Uiso 0.889(2) 1 calc R U P A 1
H36F H 0.271301 0.201157 0.311750 0.085 Uiso 0.889(2) 1 calc R U P A 1
Al1D Al 0.3822(2) 0.4098(4) 0.3458(5) 0.044(2) Uiso 0.111(2) 1 d D U P A 2
O30D O 0.3556(4) 0.3505(9) 0.3994(8) 0.046(3) Uiso 0.111(2) 1 d D U P A 2
C31D C 0.3223(6) 0.3090(14) 0.3713(11) 0.039(4) Uiso 0.111(2) 1 d D U P A 2
C32D C 0.3074(7) 0.3068(18) 0.3001(10) 0.038(5) Uiso 0.111(2) 1 d D U P A 2
C33D C 0.3239(6) 0.3454(15) 0.2435(13) 0.044(5) Uiso 0.111(2) 1 d D U P A 2
H33C H 0.310034 0.340115 0.195045 0.053 Uiso 0.111(2) 1 calc R U P A 2
C34D C 0.3565(5) 0.3884(13) 0.2492(10) 0.050(4) Uiso 0.111(2) 1 d D U P A 2
H34C H 0.366113 0.406964 0.206848 0.060 Uiso 0.111(2) 1 calc R U P A 2
C35D C 0.3078(8) 0.2635(18) 0.4307(14) 0.074(5) Uiso 0.111(2) 1 d D U P A 2
H35G H 0.323655 0.275428 0.478096 0.111 Uiso 0.111(2) 1 calc R U P A 2
H35H H 0.281369 0.279260 0.432395 0.111 Uiso 0.111(2) 1 calc R U P A 2
H35I H 0.308807 0.205736 0.420620 0.111 Uiso 0.111(2) 1 calc R U P A 2
C36D C 0.2712(8) 0.257(2) 0.2735(16) 0.060(5) Uiso 0.111(2) 1 d D U P A 2
H36G H 0.264367 0.262674 0.219887 0.091 Uiso 0.111(2) 1 calc R U P A 2
H36H H 0.275984 0.200792 0.286317 0.091 Uiso 0.111(2) 1 calc R U P A 2
H36I H 0.250235 0.277434 0.297163 0.091 Uiso 0.111(2) 1 calc R U P A 2
C1B C 0.41527(6) 0.55469(12) 0.41399(12) 0.0345(5) Uani 1 1 d . . . . .
N1B N 0.38358(5) 0.51070(10) 0.40706(10) 0.0351(4) Uani 1 1 d . . . . .
C2B C 0.45097(6) 0.52102(13) 0.40904(12) 0.0366(5) Uani 1 1 d . . . . .
H2B H 0.471707 0.557629 0.412580 0.044 Uiso 1 1 calc R U . . .
C3B C 0.45975(6) 0.44048(13) 0.39958(12) 0.0342(5) Uani 1 1 d . . . . .
N3B N 0.43311(5) 0.38276(10) 0.39012(10) 0.0343(4) Uani 1 1 d . . . . .
C4B C 0.41342(7) 0.64280(13) 0.43043(14) 0.0438(6) Uani 1 1 d . . . . .
H4D H 0.405681 0.650202 0.478790 0.066 Uiso 1 1 calc R U . . .
H4E H 0.394790 0.668723 0.392585 0.066 Uiso 1 1 calc R U . . .
H4F H 0.438588 0.667033 0.430640 0.066 Uiso 1 1 calc R U . . .
C5B C 0.50096(6) 0.41803(15) 0.40156(14) 0.0439(6) Uani 1 1 d . . . . .
H5D H 0.507897 0.375293 0.437911 0.066 Uiso 1 1 calc R U . . .
H5E H 0.517081 0.465186 0.415241 0.066 Uiso 1 1 calc R U . . .
H5F H 0.504738 0.399009 0.352814 0.066 Uiso 1 1 calc R U . . .
C6B C 0.34769(6) 0.54736(12) 0.41766(12) 0.0346(5) Uani 1 1 d . . . . .
C7B C 0.33740(6) 0.54685(13) 0.48766(13) 0.0397(5) Uani 1 1 d . . . . .
C8B C 0.30157(7) 0.57557(15) 0.49587(15) 0.0497(6) Uani 1 1 d . . . . .
H8B H 0.294404 0.575581 0.543462 0.060 Uiso 1 1 calc R U . . .
C9B C 0.27606(7) 0.60411(15) 0.43677(16) 0.0498(6) Uani 1 1 d . . . . .
C10B C 0.28731(7) 0.60567(14) 0.36852(15) 0.0479(6) Uani 1 1 d . . . . .
H10B H 0.270211 0.626421 0.327807 0.057 Uiso 1 1 calc R U . . .
C11B C 0.32299(6) 0.57779(13) 0.35713(13) 0.0404(5) Uani 1 1 d . . . . .
C12B C 0.36448(8) 0.51598(17) 0.55341(14) 0.0547(7) Uani 1 1 d . . . . .
H12D H 0.372529 0.461288 0.543416 0.082 Uiso 1 1 calc R U . . .
H12E H 0.351610 0.515516 0.596717 0.082 Uiso 1 1 calc R U . . .
H12F H 0.386892 0.551081 0.562793 0.082 Uiso 1 1 calc R U . . .
C13B C 0.23684(8) 0.6331(2) 0.4475(2) 0.0803(10) Uani 1 1 d . . . . .
H13D H 0.230682 0.682895 0.419620 0.121 Uiso 1 1 calc R U . . .
H13E H 0.236695 0.643310 0.499959 0.121 Uiso 1 1 calc R U . . .
H13F H 0.217818 0.591973 0.429918 0.121 Uiso 1 1 calc R U . . .
C14B C 0.33476(8) 0.58334(18) 0.28284(14) 0.0581(7) Uani 1 1 d . . . . .
H14D H 0.358446 0.614365 0.286470 0.087 Uiso 1 1 calc R U . . .
H14E H 0.314658 0.610119 0.248606 0.087 Uiso 1 1 calc R U . . .
H14F H 0.338907 0.529187 0.264720 0.087 Uiso 1 1 calc R U . . .
C15B C 0.44503(6) 0.29995(13) 0.38593(13) 0.0368(5) Uani 1 1 d . . . . .
C16B C 0.44762(7) 0.26564(15) 0.31830(15) 0.0464(6) Uani 1 1 d . . . . .
C17B C 0.45777(7) 0.18422(17) 0.31722(19) 0.0610(8) Uani 1 1 d . . . . .
H17B H 0.459986 0.159736 0.271432 0.073 Uiso 1 1 calc R U . . .
C18B C 0.46466(7) 0.13853(16) 0.3808(2) 0.0637(9) Uani 1 1 d . . . . .
C19B C 0.46220(7) 0.17494(16) 0.44710(19) 0.0590(7) Uani 1 1 d . . . . .
H19B H 0.467281 0.144118 0.491068 0.071 Uiso 1 1 calc R U . . .
C20B C 0.45248(6) 0.25557(14) 0.45155(15) 0.0458(6) Uani 1 1 d . . . . .
C21B C 0.43942(9) 0.31348(19) 0.24828(15) 0.0646(8) Uani 1 1 d . . . . .
H21D H 0.412270 0.327435 0.238458 0.097 Uiso 1 1 calc R U . . .
H21E H 0.445917 0.281451 0.207331 0.097 Uiso 1 1 calc R U . . .
H21F H 0.454714 0.362780 0.253383 0.097 Uiso 1 1 calc R U . . .
C22B C 0.47419(9) 0.04942(17) 0.3772(3) 0.0975(14) Uani 1 1 d . . . . .
H22D H 0.450971 0.017585 0.377183 0.146 Uiso 1 1 calc R U . . .
H22E H 0.493038 0.034884 0.420168 0.146 Uiso 1 1 calc R U . . .
H22F H 0.484676 0.038523 0.332092 0.146 Uiso 1 1 calc R U . . .
C23B C 0.45033(9) 0.29311(19) 0.52522(15) 0.0625(8) Uani 1 1 d . . . . .
H23D H 0.471100 0.332041 0.537288 0.094 Uiso 1 1 calc R U . . .
H23E H 0.452729 0.251172 0.563097 0.094 Uiso 1 1 calc R U . . .
H23F H 0.425779 0.320555 0.523237 0.094 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
Al1A O30A 1.7482(16) . ?
Al1A N3A 1.8839(17) . ?
Al1A N1A 1.8880(18) . ?
Al1A C34A 1.917(2) . ?
C1A N1A 1.331(3) . ?
C1A C2A 1.399(3) . ?
C1A C4A 1.505(3) . ?
N1A C6A 1.451(3) . ?
C2A C3A 1.389(3) . ?
C3A N3A 1.337(3) . ?
C3A C5A 1.512(3) . ?
N3A C15A 1.441(3) . ?
C6A C11A 1.387(3) . ?
C6A C7A 1.392(3) . ?
C7A C8A 1.404(4) . ?
C7A C12A 1.504(4) . ?
C8A C9A 1.374(4) . ?
C9A C10A 1.363(4) . ?
C9A C13A 1.510(4) . ?
C10A C11A 1.396(4) . ?
C11A C14A 1.499(4) . ?
C15A C16A 1.398(3) . ?
C15A C20A 1.400(3) . ?
C16A C17A 1.388(3) . ?
C16A C21A 1.503(3) . ?
C17A C18A 1.383(3) . ?
C18A C19A 1.382(3) . ?
C18A C22A 1.510(3) . ?
C19A C20A 1.390(3) . ?
C20A C23A 1.508(3) . ?
O30A C31A 1.349(3) . ?
C31A C32A 1.347(3) . ?
C31A C35A 1.493(3) . ?
C32A C33A 1.460(3) . ?
C32A C36A 1.514(3) . ?
C33A C34A 1.346(3) . ?
Al1B O30B 1.7439(18) . ?
Al1B N3B 1.8946(18) . ?
Al1B N1B 1.8949(19) . ?
Al1B C34B 1.923(3) . ?
O30B C31B 1.362(3) . ?
C31B C32B 1.350(4) . ?
C31B C35B 1.504(4) . ?
C32B C33B 1.445(4) . ?
C32B C36B 1.519(4) . ?
C33B C34B 1.346(4) . ?
Al1D O30D 1.770(13) . ?
Al1D C34D 1.896(16) . ?
Al1D N3B 1.915(7) . ?
Al1D N1B 2.018(8) . ?
O30D C31D 1.398(16) . ?
C31D C32D 1.330(16) . ?
C31D C35D 1.486(17) . ?
C32D C33D 1.428(16) . ?
C32D C36D 1.538(17) . ?
C33D C34D 1.351(17) . ?
C1B N1B 1.332(3) . ?
C1B C2B 1.402(3) . ?
C1B C4B 1.501(3) . ?
N1B C6B 1.454(3) . ?
C2B C3B 1.393(3) . ?
C3B N3B 1.340(3) . ?
C3B C5B 1.506(3) . ?
N3B C15B 1.447(3) . ?
C6B C7B 1.393(3) . ?
C6B C11B 1.397(3) . ?
C7B C8B 1.390(3) . ?
C7B C12B 1.509(3) . ?
C8B C9B 1.383(4) . ?
C9B C10B 1.377(4) . ?
C9B C13B 1.517(3) . ?
C10B C11B 1.397(3) . ?
C11B C14B 1.495(3) . ?
C15B C16B 1.385(3) . ?
C15B C20B 1.403(3) . ?
C16B C17B 1.403(4) . ?
C16B C21B 1.502(4) . ?
C17B C18B 1.383(4) . ?
C18B C19B 1.377(4) . ?
C18B C22B 1.524(4) . ?
C19B C20B 1.391(3) . ?
C20B C23B 1.505(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O30A Al1A N3A 108.57(8) . . ?
O30A Al1A N1A 110.76(8) . . ?
N3A Al1A N1A 95.76(8) . . ?
O30A Al1A C34A 101.21(9) . . ?
N3A Al1A C34A 122.63(9) . . ?
N1A Al1A C34A 117.89(9) . . ?
N1A C1A C2A 122.2(2) . . ?
N1A C1A C4A 119.9(2) . . ?
C2A C1A C4A 117.9(2) . . ?
C1A N1A C6A 119.30(18) . . ?
C1A N1A Al1A 125.39(15) . . ?
C6A N1A Al1A 115.31(14) . . ?
C3A C2A C1A 127.4(2) . . ?
N3A C3A C2A 123.2(2) . . ?
N3A C3A C5A 118.78(19) . . ?
C2A C3A C5A 118.0(2) . . ?
C3A N3A C15A 119.23(17) . . ?
C3A N3A Al1A 124.55(15) . . ?
C15A N3A Al1A 116.22(13) . . ?
C11A C6A C7A 121.0(2) . . ?
C11A C6A N1A 120.3(2) . . ?
C7A C6A N1A 118.7(2) . . ?
C6A C7A C8A 117.8(2) . . ?
C6A C7A C12A 120.8(2) . . ?
C8A C7A C12A 121.5(2) . . ?
C9A C8A C7A 122.5(3) . . ?
C10A C9A C8A 117.7(2) . . ?
C10A C9A C13A 120.9(3) . . ?
C8A C9A C13A 121.4(3) . . ?
C9A C10A C11A 122.9(3) . . ?
C6A C11A C10A 118.2(2) . . ?
C6A C11A C14A 121.9(2) . . ?
C10A C11A C14A 119.9(3) . . ?
C16A C15A C20A 120.84(19) . . ?
C16A C15A N3A 120.24(19) . . ?
C20A C15A N3A 118.88(19) . . ?
C17A C16A C15A 118.2(2) . . ?
C17A C16A C21A 120.1(2) . . ?
C15A C16A C21A 121.67(19) . . ?
C18A C17A C16A 122.4(2) . . ?
C19A C18A C17A 118.0(2) . . ?
C19A C18A C22A 121.0(2) . . ?
C17A C18A C22A 121.0(2) . . ?
C18A C19A C20A 122.2(2) . . ?
C19A C20A C15A 118.3(2) . . ?
C19A C20A C23A 120.5(2) . . ?
C15A C20A C23A 121.2(2) . . ?
C31A O30A Al1A 126.95(14) . . ?
C32A C31A O30A 123.0(2) . . ?
C32A C31A C35A 125.4(2) . . ?
O30A C31A C35A 111.6(2) . . ?
C31A C32A C33A 123.5(2) . . ?
C31A C32A C36A 121.0(2) . . ?
C33A C32A C36A 115.4(2) . . ?
C34A C33A C32A 128.8(2) . . ?
C33A C34A Al1A 115.55(17) . . ?
O30B Al1B N3B 110.06(9) . . ?
O30B Al1B N1B 110.37(9) . . ?
N3B Al1B N1B 95.75(8) . . ?
O30B Al1B C34B 101.36(10) . . ?
N3B Al1B C34B 120.18(10) . . ?
N1B Al1B C34B 119.24(10) . . ?
C31B O30B Al1B 126.55(17) . . ?
C32B C31B O30B 123.1(2) . . ?
C32B C31B C35B 126.3(3) . . ?
O30B C31B C35B 110.7(3) . . ?
C31B C32B C33B 123.5(2) . . ?
C31B C32B C36B 120.9(3) . . ?
C33B C32B C36B 115.6(3) . . ?
C34B C33B C32B 129.5(3) . . ?
C33B C34B Al1B 115.4(2) . . ?
O30D Al1D C34D 101.5(8) . . ?
O30D Al1D N3B 100.5(6) . . ?
C34D Al1D N3B 129.3(8) . . ?
O30D Al1D N1B 96.9(6) . . ?
C34D Al1D N1B 130.2(8) . . ?
N3B Al1D N1B 91.2(3) . . ?
C31D O30D Al1D 124.4(12) . . ?
C32D C31D O30D 123.8(16) . . ?
C32D C31D C35D 125.4(17) . . ?
O30D C31D C35D 110.7(16) . . ?
C31D C32D C33D 124.2(17) . . ?
C31D C32D C36D 120.5(18) . . ?
C33D C32D C36D 115.3(16) . . ?
C34D C33D C32D 129(2) . . ?
C33D C34D Al1D 116.7(15) . . ?
N1B C1B C2B 122.24(19) . . ?
N1B C1B C4B 119.51(19) . . ?
C2B C1B C4B 118.20(19) . . ?
C1B N1B C6B 120.16(17) . . ?
C1B N1B Al1B 125.85(15) . . ?
C6B N1B Al1B 113.97(13) . . ?
C1B N1B Al1D 117.1(3) . . ?
C6B N1B Al1D 118.7(2) . . ?
C3B C2B C1B 128.0(2) . . ?
N3B C3B C2B 122.56(19) . . ?
N3B C3B C5B 119.28(19) . . ?
C2B C3B C5B 118.15(19) . . ?
C3B N3B C15B 118.88(17) . . ?
C3B N3B Al1B 125.42(15) . . ?
C15B N3B Al1B 115.61(13) . . ?
C3B N3B Al1D 119.1(3) . . ?
C15B N3B Al1D 117.7(3) . . ?
C7B C6B C11B 120.9(2) . . ?
C7B C6B N1B 119.13(19) . . ?
C11B C6B N1B 119.8(2) . . ?
C8B C7B C6B 118.6(2) . . ?
C8B C7B C12B 120.4(2) . . ?
C6B C7B C12B 121.0(2) . . ?
C9B C8B C7B 121.9(2) . . ?
C10B C9B C8B 118.3(2) . . ?
C10B C9B C13B 121.3(3) . . ?
C8B C9B C13B 120.4(3) . . ?
C9B C10B C11B 122.2(2) . . ?
C10B C11B C6B 118.0(2) . . ?
C10B C11B C14B 120.7(2) . . ?
C6B C11B C14B 121.2(2) . . ?
C16B C15B C20B 121.7(2) . . ?
C16B C15B N3B 120.2(2) . . ?
C20B C15B N3B 118.1(2) . . ?
C15B C16B C17B 117.7(3) . . ?
C15B C16B C21B 121.3(2) . . ?
C17B C16B C21B 121.0(2) . . ?
C18B C17B C16B 122.0(3) . . ?
C19B C18B C17B 118.6(2) . . ?
C19B C18B C22B 120.8(3) . . ?
C17B C18B C22B 120.6(3) . . ?
C18B C19B C20B 121.9(3) . . ?
C19B C20B C15B 118.1(2) . . ?
C19B C20B C23B 120.1(2) . . ?
C15B C20B C23B 121.7(2) . . ?

_refine_diff_density_max         0.397
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 1973125'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-12-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H45 Al N2 O'
_chemical_formula_sum            'C33 H45 Al N2 O'
_chemical_formula_weight         512.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H45AlN2O
_chemical_oxdiff_usercomment     TH393
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9108(2)
_cell_length_b                   12.4443(2)
_cell_length_c                   22.7523(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.2427(19)
_cell_angle_gamma                90
_cell_volume                     3049.16(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      73.1490
_cell_measurement_theta_min      3.9100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 5 0.0332
2 0 -5 0.0332
5 5 -1 0.0592
0 1 1 0.0666
3 -5 2 0.0691
-3 5 -2 0.0691
0 -4 5 0.0746
0 4 -5 0.0746
1 1 5 0.0717
-5 -4 3 0.0496
-1 -1 -5 0.0854
0 -3 -5 0.0679

_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.066
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0008 0.0008 4.9945 0.1527 0.0308 0.3786
2.0008 -0.0008 -4.9945 -0.1527 -0.0308 -0.3786
4.9974 4.9968 -1.0062 0.2944 0.6033 -0.6566
-0.0007 0.9988 0.9980 0.0544 0.1288 0.0215
3.0012 -4.9839 1.9965 0.4009 -0.6091 -0.2678
-3.0012 4.9839 -1.9965 -0.4009 0.6091 0.2678
0.0005 -3.9881 4.9945 0.3423 -0.4649 0.1670
-0.0005 3.9881 -4.9945 -0.3423 0.4649 -0.1670
0.9983 1.0034 4.9909 0.3823 0.1497 0.0148
-4.9982 -3.9973 3.0026 -0.1778 -0.4689 0.7061
-0.9983 -1.0034 -4.9909 -0.3823 -0.1497 -0.0148
0.0024 -2.9978 -4.9909 -0.2876 -0.3976 -0.1205

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9780
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.494
_diffrn_reflns_theta_min         3.937
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00  -9.00   1.00    6.36    --  -42.36 125.00 -90.00   88
  2  ω     24.00 109.00   1.00    6.36    --   42.36  57.00 150.00   85
  3  ω     39.00 129.00   1.00   41.30    --  105.13 -61.00 150.00   90
  4  ω     39.00 121.00   1.00   41.30    --  105.13-125.00 120.00   82
  5  ω     87.00 175.00   1.00   41.30    --  105.13  45.00 -60.00   88
  6  ω     82.00 169.00   1.00   41.30    --  105.13 125.00 150.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0792228000
_diffrn_orient_matrix_UB_12      -0.0077641000
_diffrn_orient_matrix_UB_13      0.0623219000
_diffrn_orient_matrix_UB_21      -0.0016081000
_diffrn_orient_matrix_UB_22      0.1234574000
_diffrn_orient_matrix_UB_23      0.0054994000
_diffrn_orient_matrix_UB_31      -0.1190328000
_diffrn_orient_matrix_UB_32      -0.0066888000
_diffrn_orient_matrix_UB_33      0.0281107000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4312
_reflns_number_total             5819
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1216
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30(H30),
 C31(H31), C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.69587(4) 0.32215(4) 0.37257(2) 0.02686(13) Uani 1 1 d . . . . .
O34 O 0.54691(12) 0.29218(13) 0.38686(6) 0.0424(3) Uani 1 1 d . . . . .
N1 N 0.80879(13) 0.21463(12) 0.40449(6) 0.0291(3) Uani 1 1 d . . . . .
N3 N 0.70111(12) 0.29188(12) 0.29130(6) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.83024(16) 0.12667(15) 0.37369(8) 0.0308(4) Uani 1 1 d . . . . .
C2 C 0.79056(16) 0.11719(14) 0.31242(8) 0.0313(4) Uani 1 1 d . . . . .
H2 H 0.802137 0.048863 0.295508 0.038 Uiso 1 1 calc R . . . .
C3 C 0.73597(15) 0.19596(14) 0.27305(7) 0.0291(3) Uani 1 1 d . . . . .
C4 C 0.9002(2) 0.03262(17) 0.40468(9) 0.0435(5) Uani 1 1 d . . . . .
H4A H 0.970256 0.059080 0.433457 0.065 Uiso 1 1 calc GR . . . .
H4B H 0.931339 -0.012916 0.375166 0.065 Uiso 1 1 calc GR . . . .
H4C H 0.844519 -0.009386 0.425531 0.065 Uiso 1 1 calc GR . . . .
C5 C 0.71729(19) 0.16874(18) 0.20769(8) 0.0398(4) Uani 1 1 d . . . . .
H5A H 0.639403 0.128927 0.196983 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.786675 0.124449 0.199255 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.713633 0.235138 0.184309 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.87312(17) 0.22626(15) 0.46500(8) 0.0328(4) Uani 1 1 d . . . . .
C7 C 0.98995(18) 0.27694(17) 0.47394(9) 0.0388(4) Uani 1 1 d . . . . .
C8 C 1.0524(2) 0.28627(19) 0.53231(10) 0.0487(5) Uani 1 1 d . . . . .
H8 H 1.131815 0.319374 0.539492 0.058 Uiso 1 1 calc R . . . .
C9 C 1.0004(2) 0.2481(2) 0.57984(10) 0.0533(6) Uani 1 1 d . . . . .
H9 H 1.044982 0.253574 0.619166 0.064 Uiso 1 1 calc R . . . .
C10 C 0.8843(2) 0.2022(2) 0.57027(9) 0.0491(5) Uani 1 1 d . . . . .
H10 H 0.848474 0.178620 0.603421 0.059 Uiso 1 1 calc R . . . .
C11 C 0.81782(19) 0.18958(17) 0.51296(8) 0.0398(4) Uani 1 1 d . . . . .
C12 C 1.04816(19) 0.3197(2) 0.42242(10) 0.0478(5) Uani 1 1 d . . . . .
H12 H 0.979822 0.327308 0.387686 0.057 Uiso 1 1 calc R . . . .
C13 C 1.1417(3) 0.2406(3) 0.40412(17) 0.0838(11) Uani 1 1 d . . . . .
H13A H 1.210095 0.230574 0.437247 0.126 Uiso 1 1 calc GR . . . .
H13B H 1.174285 0.268864 0.369516 0.126 Uiso 1 1 calc GR . . . .
H13C H 1.100745 0.171489 0.393838 0.126 Uiso 1 1 calc GR . . . .
C14 C 1.1066(3) 0.4297(2) 0.43404(14) 0.0669(7) Uani 1 1 d . . . . .
H14A H 1.045382 0.479553 0.445873 0.100 Uiso 1 1 calc GR . . . .
H14B H 1.134064 0.456188 0.397730 0.100 Uiso 1 1 calc GR . . . .
H14C H 1.178089 0.424618 0.466044 0.100 Uiso 1 1 calc GR . . . .
C15 C 0.6905(2) 0.1378(2) 0.50494(10) 0.0495(5) Uani 1 1 d . . . . .
H15 H 0.657776 0.135615 0.461308 0.059 Uiso 1 1 calc R . . . .
C16 C 0.5999(3) 0.2031(3) 0.53498(13) 0.0732(9) Uani 1 1 d . . . . .
H16A H 0.625077 0.200203 0.578278 0.110 Uiso 1 1 calc GR . . . .
H16B H 0.516147 0.173231 0.524376 0.110 Uiso 1 1 calc GR . . . .
H16C H 0.600118 0.277977 0.521600 0.110 Uiso 1 1 calc GR . . . .
C17 C 0.6979(3) 0.0211(3) 0.52819(14) 0.0714(8) Uani 1 1 d . . . . .
H17A H 0.754557 -0.020313 0.507587 0.107 Uiso 1 1 calc GR . . . .
H17B H 0.615107 -0.011464 0.520663 0.107 Uiso 1 1 calc GR . . . .
H17C H 0.728801 0.021008 0.571085 0.107 Uiso 1 1 calc GR . . . .
C18 C 0.65826(15) 0.37470(14) 0.24852(7) 0.0279(3) Uani 1 1 d . . . . .
C19 C 0.53365(16) 0.37698(16) 0.21993(8) 0.0321(4) Uani 1 1 d . . . . .
C20 C 0.49626(18) 0.46176(17) 0.18088(9) 0.0387(4) Uani 1 1 d . . . . .
H20 H 0.412608 0.464533 0.161268 0.046 Uiso 1 1 calc R . . . .
C21 C 0.5774(2) 0.54148(17) 0.17006(9) 0.0416(4) Uani 1 1 d . . . . .
H21 H 0.549995 0.598270 0.143252 0.050 Uiso 1 1 calc R . . . .
C22 C 0.69998(19) 0.53800(16) 0.19876(8) 0.0372(4) Uani 1 1 d . . . . .
H22 H 0.755981 0.592741 0.191058 0.045 Uiso 1 1 calc R . . . .
C23 C 0.74220(16) 0.45630(15) 0.23841(8) 0.0315(4) Uani 1 1 d . . . . .
C24 C 0.43926(17) 0.29143(17) 0.23021(9) 0.0365(4) Uani 1 1 d . . . . .
H24 H 0.482926 0.236516 0.258117 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3852(2) 0.2346(2) 0.17226(12) 0.0580(6) Uani 1 1 d . . . . .
H25A H 0.333085 0.284888 0.146120 0.087 Uiso 1 1 calc GR . . . .
H25B H 0.334829 0.173265 0.181172 0.087 Uiso 1 1 calc GR . . . .
H25C H 0.452938 0.209061 0.152337 0.087 Uiso 1 1 calc GR . . . .
C26 C 0.33471(19) 0.3400(2) 0.25907(11) 0.0484(5) Uani 1 1 d . . . . .
H26A H 0.370351 0.379009 0.295225 0.073 Uiso 1 1 calc GR . . . .
H26B H 0.280635 0.282500 0.269399 0.073 Uiso 1 1 calc GR . . . .
H26C H 0.286140 0.389730 0.231083 0.073 Uiso 1 1 calc GR . . . .
C27 C 0.87588(17) 0.45504(17) 0.27054(8) 0.0370(4) Uani 1 1 d . . . . .
H27 H 0.875236 0.422266 0.310620 0.044 Uiso 1 1 calc R . . . .
C28 C 0.9312(2) 0.5675(2) 0.28077(12) 0.0565(6) Uani 1 1 d . . . . .
H28A H 0.945773 0.597736 0.242728 0.085 Uiso 1 1 calc GR . . . .
H28B H 1.009957 0.563364 0.308260 0.085 Uiso 1 1 calc GR . . . .
H28C H 0.873191 0.613659 0.297893 0.085 Uiso 1 1 calc GR . . . .
C29 C 0.9597(2) 0.3855(2) 0.23864(12) 0.0546(6) Uani 1 1 d . . . . .
H29A H 0.962262 0.415188 0.198956 0.082 Uiso 1 1 calc GR . . . .
H29B H 0.926945 0.312107 0.234826 0.082 Uiso 1 1 calc GR . . . .
H29C H 1.043712 0.384669 0.261643 0.082 Uiso 1 1 calc GR . . . .
C30 C 0.7226(2) 0.46619(17) 0.40236(9) 0.0395(4) Uani 1 1 d . . . . .
H30 H 0.798862 0.502819 0.401886 0.047 Uiso 1 1 calc R . . . .
C31 C 0.6266(2) 0.51284(18) 0.42416(9) 0.0499(5) Uani 1 1 d . . . . .
H31 H 0.638969 0.583676 0.439530 0.060 Uiso 1 1 calc R . . . .
C32 C 0.5070(2) 0.4637(2) 0.42594(10) 0.0549(6) Uani 1 1 d . . . . .
H32 H 0.446039 0.506483 0.440287 0.066 Uiso 1 1 calc R . . . .
C33 C 0.4753(2) 0.3641(2) 0.40925(10) 0.0528(6) Uani 1 1 d . . . . .
H33 H 0.394082 0.341456 0.413569 0.063 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O34 1.7482(13) . ?
Al1 N1 1.8837(16) . ?
Al1 N3 1.8970(14) . ?
Al1 C30 1.922(2) . ?
O34 C33 1.341(3) . ?
N1 C1 1.341(2) . ?
N1 C6 1.449(2) . ?
N3 C3 1.339(2) . ?
N3 C18 1.443(2) . ?
C1 C2 1.397(3) . ?
C1 C4 1.509(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(3) . ?
C3 C5 1.507(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.407(3) . ?
C6 C11 1.405(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.517(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C15 1.515(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.523(4) . ?
C12 C14 1.515(4) . ?
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 H15 1.0000 . ?
C15 C16 1.524(3) . ?
C15 C17 1.543(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.410(2) . ?
C18 C23 1.411(2) . ?
C19 C20 1.397(3) . ?
C19 C24 1.525(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 C27 1.523(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.529(3) . ?
C24 C26 1.529(3) . ?
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 H27 1.0000 . ?
C27 C28 1.527(3) . ?
C27 C29 1.524(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.360(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.447(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.327(4) . ?
C33 H33 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
O34 Al1 N1 110.29(7) . . ?
O34 Al1 N3 108.27(7) . . ?
O34 Al1 C30 103.09(8) . . ?
N1 Al1 N3 96.58(6) . . ?
N1 Al1 C30 118.27(8) . . ?
N3 Al1 C30 120.16(8) . . ?
C33 O34 Al1 122.96(15) . . ?
C1 N1 Al1 122.46(12) . . ?
C1 N1 C6 118.68(15) . . ?
C6 N1 Al1 118.85(12) . . ?
C3 N3 Al1 122.27(12) . . ?
C3 N3 C18 120.33(14) . . ?
C18 N3 Al1 117.28(11) . . ?
N1 C1 C2 122.59(17) . . ?
N1 C1 C4 120.45(16) . . ?
C2 C1 C4 116.96(16) . . ?
C1 C2 H2 116.1 . . ?
C3 C2 C1 127.83(17) . . ?
C3 C2 H2 116.1 . . ?
N3 C3 C2 122.72(15) . . ?
N3 C3 C5 120.43(16) . . ?
C2 C3 C5 116.86(16) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.13(16) . . ?
C11 C6 N1 120.17(17) . . ?
C11 C6 C7 121.68(18) . . ?
C6 C7 C12 121.85(17) . . ?
C8 C7 C6 117.8(2) . . ?
C8 C7 C12 120.3(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.97(18) . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C15 119.29(19) . . ?
C7 C12 H12 107.0 . . ?
C7 C12 C13 111.5(2) . . ?
C13 C12 H12 107.0 . . ?
C14 C12 C7 113.5(2) . . ?
C14 C12 H12 107.0 . . ?
C14 C12 C13 110.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.8 . . ?
C11 C15 C16 111.5(2) . . ?
C11 C15 C17 111.2(2) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 110.5(2) . . ?
C17 C15 H15 107.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 120.63(15) . . ?
C19 C18 C23 120.89(17) . . ?
C23 C18 N3 118.40(15) . . ?
C18 C19 C24 122.68(17) . . ?
C20 C19 C18 118.03(17) . . ?
C20 C19 C24 119.28(17) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.78(19) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.38(18) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.44(18) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 120.74(17) . . ?
C22 C23 C18 118.48(17) . . ?
C22 C23 C27 120.78(17) . . ?
C19 C24 H24 108.0 . . ?
C19 C24 C25 111.56(16) . . ?
C19 C24 C26 111.01(17) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C26 110.01(18) . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.2 . . ?
C23 C27 C28 112.83(18) . . ?
C23 C27 C29 112.25(17) . . ?
C28 C27 H27 107.2 . . ?
C29 C27 H27 107.2 . . ?
C29 C27 C28 109.89(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C30 H30 121.8 . . ?
C31 C30 Al1 116.39(17) . . ?
C31 C30 H30 121.8 . . ?
C30 C31 H31 117.2 . . ?
C30 C31 C32 125.5(2) . . ?
C32 C31 H31 117.2 . . ?
C31 C32 H32 117.2 . . ?
C33 C32 C31 125.58(19) . . ?
C33 C32 H32 117.2 . . ?
O34 C33 H33 116.9 . . ?
C32 C33 O34 126.3(2) . . ?
C32 C33 H33 116.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O34 C33 C32 -3.2(3) . . . . ?
Al1 N1 C1 C2 13.0(2) . . . . ?
Al1 N1 C1 C4 -167.32(14) . . . . ?
Al1 N1 C6 C7 -92.30(17) . . . . ?
Al1 N1 C6 C11 86.35(19) . . . . ?
Al1 N3 C3 C2 -11.0(2) . . . . ?
Al1 N3 C3 C5 169.06(13) . . . . ?
Al1 N3 C18 C19 -92.58(17) . . . . ?
Al1 N3 C18 C23 84.12(16) . . . . ?
Al1 C30 C31 C32 -0.8(3) . . . . ?
O34 Al1 N1 C1 88.74(14) . . . . ?
O34 Al1 N1 C6 -90.02(14) . . . . ?
O34 Al1 N3 C3 -91.35(14) . . . . ?
O34 Al1 N3 C18 84.83(13) . . . . ?
N1 Al1 O34 C33 131.72(17) . . . . ?
N1 Al1 N3 C3 22.57(14) . . . . ?
N1 Al1 N3 C18 -161.24(12) . . . . ?
N1 C1 C2 C3 6.7(3) . . . . ?
N1 C6 C7 C8 -178.95(18) . . . . ?
N1 C6 C7 C12 0.6(3) . . . . ?
N1 C6 C11 C10 179.61(18) . . . . ?
N1 C6 C11 C15 -0.5(3) . . . . ?
N3 Al1 O34 C33 -123.77(17) . . . . ?
N3 Al1 N1 C1 -23.53(14) . . . . ?
N3 Al1 N1 C6 157.71(13) . . . . ?
N3 C18 C19 C20 177.26(16) . . . . ?
N3 C18 C19 C24 -2.5(2) . . . . ?
N3 C18 C23 C22 -177.88(15) . . . . ?
N3 C18 C23 C27 1.8(2) . . . . ?
C1 N1 C6 C7 88.9(2) . . . . ?
C1 N1 C6 C11 -92.5(2) . . . . ?
C1 C2 C3 N3 -7.8(3) . . . . ?
C1 C2 C3 C5 172.17(17) . . . . ?
C3 N3 C18 C19 83.68(19) . . . . ?
C3 N3 C18 C23 -99.61(19) . . . . ?
C4 C1 C2 C3 -172.95(17) . . . . ?
C6 N1 C1 C2 -168.24(16) . . . . ?
C6 N1 C1 C4 11.4(2) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 C12 C13 -97.9(3) . . . . ?
C6 C7 C12 C14 136.5(2) . . . . ?
C6 C11 C15 C16 -117.9(2) . . . . ?
C6 C11 C15 C17 118.2(2) . . . . ?
C7 C6 C11 C10 -1.8(3) . . . . ?
C7 C6 C11 C15 178.1(2) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C8 C7 C12 C13 81.6(3) . . . . ?
C8 C7 C12 C14 -44.0(3) . . . . ?
C8 C9 C10 C11 2.2(4) . . . . ?
C9 C10 C11 C6 -0.5(3) . . . . ?
C9 C10 C11 C15 179.6(2) . . . . ?
C10 C11 C15 C16 61.9(3) . . . . ?
C10 C11 C15 C17 -62.0(3) . . . . ?
C11 C6 C7 C8 2.4(3) . . . . ?
C11 C6 C7 C12 -178.07(19) . . . . ?
C12 C7 C8 C9 179.7(2) . . . . ?
C18 N3 C3 C2 172.90(15) . . . . ?
C18 N3 C3 C5 -7.0(2) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C18 C19 C24 C25 -120.7(2) . . . . ?
C18 C19 C24 C26 116.2(2) . . . . ?
C18 C23 C27 C28 -150.19(18) . . . . ?
C18 C23 C27 C29 85.0(2) . . . . ?
C19 C18 C23 C22 -1.2(2) . . . . ?
C19 C18 C23 C27 178.49(16) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C19 C24 C25 59.5(2) . . . . ?
C20 C19 C24 C26 -63.5(2) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C21 C22 C23 C18 1.1(3) . . . . ?
C21 C22 C23 C27 -178.60(17) . . . . ?
C22 C23 C27 C28 29.5(2) . . . . ?
C22 C23 C27 C29 -95.4(2) . . . . ?
C23 C18 C19 C20 0.6(2) . . . . ?
C23 C18 C19 C24 -179.08(16) . . . . ?
C24 C19 C20 C21 179.77(17) . . . . ?
C30 Al1 O34 C33 4.54(19) . . . . ?
C30 Al1 N1 C1 -153.04(13) . . . . ?
C30 Al1 N1 C6 28.20(15) . . . . ?
C30 Al1 N3 C3 150.77(13) . . . . ?
C30 Al1 N3 C18 -33.05(15) . . . . ?
C30 C31 C32 C33 3.5(4) . . . . ?
C31 C32 C33 O34 -1.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.097
_oxdiff_exptl_absorpt_empirical_full_min 0.941
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive

#===END

####################################################################### 
# 
# 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_4d
_database_code_depnum_ccdc_archive 'CCDC 1973129'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C34 H47 Al N2 O2), C7 H16'
_chemical_formula_sum            'C75 H110 Al2 N4 O4'
_chemical_formula_weight         1185.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C75 H110 Al2 N4 O4'
_chemical_oxdiff_usercomment     TH479
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6025(8)
_cell_length_b                   17.2522(10)
_cell_length_c                   17.7358(9)
_cell_angle_alpha                108.504(5)
_cell_angle_beta                 93.588(5)
_cell_angle_gamma                112.988(6)
_cell_volume                     3549.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4856
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.0510
_cell_measurement_theta_min      2.6490
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -2 5 0.0625
0 2 -5 0.0625
-4 5 1 0.2491
4 -5 -1 0.2491
1 0 0 0.1166
-1 0 0 0.1166
1 -5 -1 0.2439
-5 4 -4 0.0414
2 -5 3 0.1832
4 -5 5 0.1015
-2 4 -5 0.0415
5 2 -3 0.1093
-5 -3 5 0.1047
5 -1 -2 0.1416
0 -3 5 0.0624
5 -3 5 0.1014

_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.125
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0096 -1.9993 4.9894 -0.0429 0.1944 0.0246
0.0096 1.9993 -4.9894 0.0429 -0.1944 -0.0246
-3.9997 5.0019 0.9966 0.0097 -0.0159 0.2612
3.9997 -5.0019 -0.9966 -0.0097 0.0159 -0.2612
0.9989 -0.0011 0.0018 -0.0519 -0.0071 -0.0248
-0.9989 0.0011 -0.0018 0.0519 0.0071 0.0248
1.0029 -4.9988 -1.0019 0.1459 0.0372 -0.1870
-4.9878 4.0036 -3.9978 0.2096 -0.1569 0.1740
1.9935 -4.9999 2.9931 0.0037 0.1609 -0.1454
3.9872 -5.0021 4.9932 -0.1452 0.2121 -0.1618
-1.9890 4.0005 -4.9908 0.0765 -0.2110 0.0832
5.0001 1.9939 -2.9839 -0.2617 -0.1645 -0.1152
-5.0038 -2.9935 4.9794 0.2515 0.2454 0.1192
4.9991 -1.0048 -1.9888 -0.1791 -0.0856 -0.1860
-0.0092 -2.9988 4.9883 -0.0078 0.2098 -0.0045
4.9854 -3.0041 4.9972 -0.2672 0.1742 -0.1283

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.798
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20817
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.798
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.253
_diffrn_reflns_theta_min         2.347
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.798
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  52.00   1.00   89.45    --  -13.18  77.00 -60.00   92
  2  ω    -81.00  11.00   1.00   89.45    --  -13.18 -77.00-180.00   92
  3  ω     -2.00  82.00   1.00   89.45    --   14.27  57.00  90.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0519256000
_diffrn_orient_matrix_UB_12      -0.0350493000
_diffrn_orient_matrix_UB_13      -0.0227363000
_diffrn_orient_matrix_UB_21      -0.0071964000
_diffrn_orient_matrix_UB_22      -0.0154493000
_diffrn_orient_matrix_UB_23      0.0327540000
_diffrn_orient_matrix_UB_31      -0.0247767000
_diffrn_orient_matrix_UB_32      0.0291170000
_diffrn_orient_matrix_UB_33      0.0165494000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9163
_reflns_number_total             14007
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         14007
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0705
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0685P)²+2.5337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1886
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C95-C96
 1.54 with sigma of 0.01
 C96-C97
 1.54 with sigma of 0.01
 C95-C96A
 1.54 with sigma of 0.01
 C96A-C97A
 1.54 with sigma of 0.01
 Al2-O80 \\sim Al2-O80A
 with sigma of 0.02
 Al2-C84 \\sim Al2-C84A
 with sigma of 0.02
 O80-C81 \\sim O80A-C81A
 with sigma of 0.02
 O85-C84 \\sim O85A-C84A
 with sigma of 0.02
 O85-C86 \\sim O85A-C86A
 with sigma of 0.02
 C81-C82 \\sim C81A-C82A
 with sigma of 0.02
 C82-C83 \\sim C82A-C83A
 with sigma of 0.02
 C83-C84 \\sim C83A-C84A
 with sigma of 0.02
 Al2-O85 \\sim Al2-O85A
 with sigma of 0.04
 Al2-C81 \\sim Al2-C81A
 with sigma of 0.04
 Al2-C83 \\sim Al2-C83A
 with sigma of 0.04
 O80-C82 \\sim O80A-C82A
 with sigma of 0.04
 O85-C83 \\sim O85A-C83A
 with sigma of 0.04
 C81-C83 \\sim C81A-C83A
 with sigma of 0.04
 C82-C84 \\sim C82A-C84A
 with sigma of 0.04
 C84-C86 \\sim C84A-C86A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C96) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C96A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Al2A)=Sof(O80A)=Sof(O85A)=Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82A)=
 Sof(C83A)=Sof(H83A)=Sof(C84A)=Sof(C86A)=Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(1)
 Sof(Al2)=Sof(O80)=Sof(O85)=Sof(C81)=Sof(H81)=Sof(C82)=Sof(H82)=Sof(C83)=
 Sof(H83)=Sof(C84)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=FVAR(1)
 Sof(H95C)=Sof(H95D)=Sof(C96A)=Sof(H96C)=Sof(H96D)=Sof(C97A)=Sof(H97D)=
 Sof(H97E)=Sof(H97F)=1-FVAR(2)
 Sof(H95A)=Sof(H95B)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(C97)=Sof(H97A)=Sof(H97B)=
 Sof(H97C)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C62(H62), C65(H65), C74(H74), C77(H77)
5.b Secondary CH2 refined with riding coordinates:
 C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C95(H95C,
 H95D), C96(H96A,H96B), C96A(H96C,H96D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C52(H52), C58(H58), C59(H59), C60(H60), C70(H70), C71(H71),
  C72(H72), C81(H81), C82(H82), C83(H83), C81A(H81A), C82A(H82A), C83A(H83A)
5.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C86(H86A,H86B,H86C),
 C86A(H86D,H86E,H86F), C91(H91A,H91B,H91C), C97(H97A,H97B,H97C), C97A(H97D,H97E,
 H97F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.22666(7) 0.19402(5) 0.84717(5) 0.0309(2) Uani 1 1 d . . . . .
O30 O 0.36288(18) 0.20579(14) 0.86609(13) 0.0469(6) Uani 1 1 d . . . . .
O35 O 0.1352(2) 0.23291(16) 0.72149(14) 0.0571(6) Uani 1 1 d . . . . .
N1 N 0.12927(18) 0.07668(14) 0.83791(13) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.19263(18) 0.25806(14) 0.94151(12) 0.0258(5) Uani 1 1 d . . . . .
C1 C 0.0445(2) 0.06029(18) 0.87448(16) 0.0306(6) Uani 1 1 d . . . . .
C2 C 0.0295(2) 0.12922(18) 0.93248(17) 0.0325(7) Uani 1 1 d . . . . .
H2 H -0.037914 0.111668 0.949656 0.039 Uiso 1 1 calc R . . . .
C3 C 0.1021(2) 0.22053(18) 0.96788(16) 0.0297(6) Uani 1 1 d . . . . .
C4 C -0.0405(3) -0.03585(19) 0.8540(2) 0.0457(8) Uani 1 1 d . . . . .
H4A H -0.004235 -0.073628 0.859185 0.069 Uiso 1 1 calc GR . . . .
H4B H -0.081804 -0.059972 0.797960 0.069 Uiso 1 1 calc GR . . . .
H4C H -0.090513 -0.036253 0.891422 0.069 Uiso 1 1 calc GR . . . .
C5 C 0.0761(3) 0.2780(2) 1.04000(18) 0.0447(8) Uani 1 1 d . . . . .
H5A H 0.057029 0.321205 1.025111 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.140067 0.311217 1.085250 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.014341 0.238949 1.056550 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.1468(2) -0.00068(17) 0.78874(17) 0.0297(6) Uani 1 1 d . . . . .
C7 C 0.0975(2) -0.04514(18) 0.70601(18) 0.0354(7) Uani 1 1 d . . . . .
C8 C 0.1109(3) -0.1225(2) 0.66286(19) 0.0438(8) Uani 1 1 d . . . . .
H8 H 0.077003 -0.154641 0.606766 0.053 Uiso 1 1 calc R . . . .
C9 C 0.1716(3) -0.1529(2) 0.6996(2) 0.0467(9) Uani 1 1 d . . . . .
H9 H 0.177672 -0.206646 0.669552 0.056 Uiso 1 1 calc R . . . .
C10 C 0.2237(3) -0.10579(19) 0.7800(2) 0.0421(8) Uani 1 1 d . . . . .
H10 H 0.267595 -0.126369 0.804449 0.051 Uiso 1 1 calc R . . . .
C11 C 0.2135(2) -0.02822(18) 0.82650(18) 0.0349(7) Uani 1 1 d . . . . .
C12 C 0.0338(3) -0.0114(2) 0.66189(18) 0.0438(8) Uani 1 1 d . . . . .
H12 H 0.032298 0.043383 0.702630 0.053 Uiso 1 1 calc R . . . .
C13 C 0.0914(3) 0.0171(2) 0.59716(19) 0.0546(9) Uani 1 1 d . . . . .
H13A H 0.087180 -0.036682 0.553459 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.168288 0.059245 0.621920 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.055787 0.046923 0.574693 0.082 Uiso 1 1 calc GR . . . .
C14 C -0.0853(3) -0.0818(3) 0.6222(2) 0.0650(11) Uani 1 1 d . . . . .
H14A H -0.123225 -0.097558 0.664167 0.098 Uiso 1 1 calc GR . . . .
H14B H -0.086094 -0.136462 0.582095 0.098 Uiso 1 1 calc GR . . . .
H14C H -0.122490 -0.056236 0.595062 0.098 Uiso 1 1 calc GR . . . .
C15 C 0.2734(3) 0.0225(2) 0.91467(18) 0.0418(7) Uani 1 1 d . . . . .
H15 H 0.279429 0.085508 0.930355 0.050 Uiso 1 1 calc R . . . .
C16 C 0.2099(4) -0.0184(3) 0.9709(2) 0.0809(14) Uani 1 1 d . . . . .
H16A H 0.197847 -0.081829 0.954972 0.121 Uiso 1 1 calc GR . . . .
H16B H 0.139315 -0.015639 0.966752 0.121 Uiso 1 1 calc GR . . . .
H16C H 0.251814 0.015768 1.027133 0.121 Uiso 1 1 calc GR . . . .
C17 C 0.3891(3) 0.0310(3) 0.9282(2) 0.0614(10) Uani 1 1 d . . . . .
H17A H 0.427219 0.054099 0.889333 0.092 Uiso 1 1 calc GR . . . .
H17B H 0.386579 -0.028680 0.920166 0.092 Uiso 1 1 calc GR . . . .
H17C H 0.428129 0.073037 0.983805 0.092 Uiso 1 1 calc GR . . . .
C18 C 0.2726(2) 0.34983(17) 0.99020(16) 0.0291(6) Uani 1 1 d . . . . .
C19 C 0.3524(2) 0.36151(18) 1.05221(16) 0.0334(7) Uani 1 1 d . . . . .
C20 C 0.4312(3) 0.4493(2) 1.09682(18) 0.0432(8) Uani 1 1 d . . . . .
H20 H 0.486378 0.458690 1.138839 0.052 Uiso 1 1 calc R . . . .
C21 C 0.4315(3) 0.5227(2) 1.0818(2) 0.0461(8) Uani 1 1 d . . . . .
H21 H 0.485945 0.582089 1.113307 0.055 Uiso 1 1 calc R . . . .
C22 C 0.3528(3) 0.5097(2) 1.0210(2) 0.0454(8) Uani 1 1 d . . . . .
H22 H 0.353642 0.560812 1.010883 0.055 Uiso 1 1 calc R . . . .
C23 C 0.2706(2) 0.42306(18) 0.97326(17) 0.0353(7) Uani 1 1 d . . . . .
C24 C 0.3544(3) 0.2833(2) 1.07250(18) 0.0427(8) Uani 1 1 d . . . . .
H24 H 0.295342 0.225885 1.031798 0.051 Uiso 1 1 calc R . . . .
C25 C 0.4629(3) 0.2778(3) 1.0666(2) 0.0631(10) Uani 1 1 d . . . . .
H25A H 0.521837 0.332026 1.107892 0.095 Uiso 1 1 calc GR . . . .
H25B H 0.477243 0.274096 1.012349 0.095 Uiso 1 1 calc GR . . . .
H25C H 0.459519 0.223713 1.075597 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.3318(4) 0.2896(3) 1.1570(2) 0.0661(11) Uani 1 1 d . . . . .
H26A H 0.263256 0.295386 1.161167 0.099 Uiso 1 1 calc GR . . . .
H26B H 0.391884 0.342774 1.198386 0.099 Uiso 1 1 calc GR . . . .
H26C H 0.325621 0.234692 1.165686 0.099 Uiso 1 1 calc GR . . . .
C27 C 0.1844(3) 0.4126(2) 0.9076(2) 0.0451(8) Uani 1 1 d . . . . .
H27 H 0.137290 0.346330 0.877708 0.054 Uiso 1 1 calc R . . . .
C28 C 0.1108(3) 0.4569(3) 0.9442(2) 0.0622(10) Uani 1 1 d . . . . .
H28A H 0.155619 0.521782 0.975055 0.093 Uiso 1 1 calc GR . . . .
H28B H 0.074075 0.428193 0.980538 0.093 Uiso 1 1 calc GR . . . .
H28C H 0.056013 0.448903 0.900293 0.093 Uiso 1 1 calc GR . . . .
C29 C 0.2367(3) 0.4524(2) 0.8461(2) 0.0584(10) Uani 1 1 d . . . . .
H29A H 0.281092 0.422121 0.821660 0.088 Uiso 1 1 calc GR . . . .
H29B H 0.283192 0.517510 0.874001 0.088 Uiso 1 1 calc GR . . . .
H29C H 0.179162 0.442873 0.803359 0.088 Uiso 1 1 calc GR . . . .
C31 C 0.4339(2) 0.22532(19) 0.8212(2) 0.0424(8) Uani 1 1 d . . . . .
H31 H 0.502475 0.225572 0.835626 0.051 Uiso 1 1 calc R . . . .
C32 C 0.4158(3) 0.2458(2) 0.7536(2) 0.0565(10) Uani 1 1 d . . . . .
H32 H 0.472958 0.258176 0.724678 0.068 Uiso 1 1 calc R . . . .
C33 C 0.3188(3) 0.2498(2) 0.7237(2) 0.0507(9) Uani 1 1 d . . . . .
H33 H 0.318513 0.268464 0.678776 0.061 Uiso 1 1 calc R . . . .
C34 C 0.2273(3) 0.2294(2) 0.75399(19) 0.0456(8) Uani 1 1 d . . . . .
C36 C 0.1354(4) 0.2597(3) 0.6534(2) 0.0814(13) Uani 1 1 d . . . . .
H36A H 0.194853 0.320391 0.667368 0.122 Uiso 1 1 calc GR . . . .
H36B H 0.065342 0.260703 0.638672 0.122 Uiso 1 1 calc GR . . . .
H36C H 0.146085 0.216481 0.607180 0.122 Uiso 1 1 calc GR . . . .
N51 N 0.58326(18) 0.24707(14) 0.47689(13) 0.0271(5) Uani 1 1 d . . . . .
N53 N 0.67433(18) 0.42987(14) 0.58688(13) 0.0262(5) Uani 1 1 d . . . . .
C51 C 0.4993(2) 0.23997(18) 0.51333(16) 0.0297(6) Uani 1 1 d . . . . .
C52 C 0.4961(2) 0.31401(18) 0.57326(16) 0.0310(6) Uani 1 1 d . . . . .
H52 H 0.428822 0.303505 0.590327 0.037 Uiso 1 1 calc R . . . .
C53 C 0.5793(2) 0.40095(18) 0.61086(16) 0.0293(6) Uani 1 1 d . . . . .
C54 C 0.4018(2) 0.14936(19) 0.49205(19) 0.0406(8) Uani 1 1 d . . . . .
H54A H 0.352757 0.136108 0.442080 0.061 Uiso 1 1 calc GR . . . .
H54B H 0.362542 0.151526 0.536617 0.061 Uiso 1 1 calc GR . . . .
H54C H 0.426825 0.101758 0.483667 0.061 Uiso 1 1 calc GR . . . .
C55 C 0.5598(3) 0.4641(2) 0.68291(19) 0.0447(8) Uani 1 1 d . . . . .
H55A H 0.624901 0.496027 0.727080 0.067 Uiso 1 1 calc GR . . . .
H55B H 0.497152 0.429033 0.701526 0.067 Uiso 1 1 calc GR . . . .
H55C H 0.544514 0.508397 0.666903 0.067 Uiso 1 1 calc GR . . . .
C56 C 0.5871(2) 0.16406(17) 0.42511(16) 0.0295(6) Uani 1 1 d . . . . .
C57 C 0.6440(2) 0.12745(18) 0.46027(17) 0.0326(6) Uani 1 1 d . . . . .
C58 C 0.6441(3) 0.04641(19) 0.41115(19) 0.0388(7) Uani 1 1 d . . . . .
H58 H 0.681828 0.019993 0.433638 0.047 Uiso 1 1 calc R . . . .
C59 C 0.5907(3) 0.00406(19) 0.3309(2) 0.0426(8) Uani 1 1 d . . . . .
H59 H 0.590465 -0.051783 0.298666 0.051 Uiso 1 1 calc R . . . .
C60 C 0.5377(3) 0.04223(19) 0.29702(18) 0.0399(7) Uani 1 1 d . . . . .
H60 H 0.501709 0.012567 0.241240 0.048 Uiso 1 1 calc R . . . .
C61 C 0.5355(2) 0.12369(18) 0.34278(17) 0.0331(7) Uani 1 1 d . . . . .
C62 C 0.7032(2) 0.1730(2) 0.54943(18) 0.0379(7) Uani 1 1 d . . . . .
H62 H 0.719075 0.238539 0.566917 0.046 Uiso 1 1 calc R . . . .
C63 C 0.6315(3) 0.1346(3) 0.6036(2) 0.0695(12) Uani 1 1 d . . . . .
H63A H 0.565819 0.144951 0.599413 0.104 Uiso 1 1 calc GR . . . .
H63B H 0.672394 0.164869 0.660165 0.104 Uiso 1 1 calc GR . . . .
H63C H 0.610271 0.069326 0.585881 0.104 Uiso 1 1 calc GR . . . .
C64 C 0.8122(3) 0.1687(3) 0.5630(2) 0.0558(9) Uani 1 1 d . . . . .
H64A H 0.799257 0.105862 0.552750 0.084 Uiso 1 1 calc GR . . . .
H64B H 0.851828 0.206970 0.619331 0.084 Uiso 1 1 calc GR . . . .
H64C H 0.855593 0.190410 0.525732 0.084 Uiso 1 1 calc GR . . . .
C65 C 0.4812(2) 0.1657(2) 0.30176(18) 0.0389(7) Uani 1 1 d . . . . .
H65 H 0.485566 0.221942 0.344360 0.047 Uiso 1 1 calc R . . . .
C66 C 0.5432(3) 0.1936(2) 0.23848(19) 0.0474(8) Uani 1 1 d . . . . .
H66A H 0.620757 0.231852 0.263988 0.071 Uiso 1 1 calc GR . . . .
H66B H 0.513093 0.227522 0.217239 0.071 Uiso 1 1 calc GR . . . .
H66C H 0.535393 0.139204 0.193722 0.071 Uiso 1 1 calc GR . . . .
C67 C 0.3602(3) 0.1035(3) 0.2623(2) 0.0590(10) Uani 1 1 d . . . . .
H67A H 0.353507 0.047641 0.220177 0.089 Uiso 1 1 calc GR . . . .
H67B H 0.329151 0.134571 0.237619 0.089 Uiso 1 1 calc GR . . . .
H67C H 0.320700 0.088497 0.303811 0.089 Uiso 1 1 calc GR . . . .
C68 C 0.7624(2) 0.51748(17) 0.63741(16) 0.0294(6) Uani 1 1 d . . . . .
C69 C 0.7702(2) 0.59586(18) 0.62463(16) 0.0323(7) Uani 1 1 d . . . . .
C70 C 0.8566(3) 0.67821(19) 0.67417(19) 0.0406(8) Uani 1 1 d . . . . .
H70 H 0.863775 0.732185 0.666735 0.049 Uiso 1 1 calc R . . . .
C71 C 0.9312(3) 0.6834(2) 0.73313(19) 0.0436(8) Uani 1 1 d . . . . .
H71 H 0.989396 0.740306 0.766004 0.052 Uiso 1 1 calc R . . . .
C72 C 0.9217(2) 0.6055(2) 0.74470(18) 0.0412(7) Uani 1 1 d . . . . .
H72 H 0.973602 0.609689 0.786022 0.049 Uiso 1 1 calc R . . . .
C73 C 0.8381(2) 0.52133(19) 0.69734(17) 0.0343(7) Uani 1 1 d . . . . .
C74 C 0.6887(3) 0.5949(2) 0.56184(18) 0.0411(7) Uani 1 1 d . . . . .
H74 H 0.630574 0.531315 0.534524 0.049 Uiso 1 1 calc R . . . .
C75 C 0.6339(3) 0.6563(3) 0.6018(2) 0.0593(10) Uani 1 1 d . . . . .
H75A H 0.603074 0.639489 0.645820 0.089 Uiso 1 1 calc GR . . . .
H75B H 0.575362 0.648565 0.560876 0.089 Uiso 1 1 calc GR . . . .
H75C H 0.688420 0.719796 0.623882 0.089 Uiso 1 1 calc GR . . . .
C76 C 0.7431(3) 0.6255(2) 0.4970(2) 0.0536(9) Uani 1 1 d . . . . .
H76A H 0.798547 0.688567 0.522358 0.080 Uiso 1 1 calc GR . . . .
H76B H 0.687825 0.620950 0.455513 0.080 Uiso 1 1 calc GR . . . .
H76C H 0.777928 0.586653 0.471425 0.080 Uiso 1 1 calc GR . . . .
C77 C 0.8299(3) 0.4379(2) 0.7136(2) 0.0460(8) Uani 1 1 d . . . . .
H77 H 0.774335 0.383207 0.667868 0.055 Uiso 1 1 calc R . . . .
C78 C 0.9375(3) 0.4303(3) 0.7168(2) 0.0601(10) Uani 1 1 d . . . . .
H78A H 0.961208 0.429104 0.665495 0.090 Uiso 1 1 calc GR . . . .
H78B H 0.927795 0.374386 0.724842 0.090 Uiso 1 1 calc GR . . . .
H78C H 0.993046 0.482644 0.761990 0.090 Uiso 1 1 calc GR . . . .
C79 C 0.7906(5) 0.4382(4) 0.7925(3) 0.1047(19) Uani 1 1 d . . . . .
H79A H 0.842328 0.492595 0.837982 0.157 Uiso 1 1 calc GR . . . .
H79B H 0.785809 0.384041 0.802045 0.157 Uiso 1 1 calc GR . . . .
H79C H 0.718325 0.438057 0.787939 0.157 Uiso 1 1 calc GR . . . .
Al2 Al 0.6853(7) 0.3613(7) 0.4823(5) 0.0284(11) Uani 0.611(5) 1 d D . P A 1
O80 O 0.6390(3) 0.3936(2) 0.4089(3) 0.0403(11) Uani 0.611(5) 1 d D . P A 1
O85 O 0.8875(4) 0.3500(3) 0.5074(3) 0.0483(14) Uani 0.611(5) 1 d D . P A 1
C81 C 0.6952(7) 0.4201(6) 0.3552(6) 0.048(3) Uani 0.611(5) 1 d D . P A 1
H81 H 0.662380 0.437189 0.318337 0.058 Uiso 0.611(5) 1 calc R . P A 1
C82 C 0.7950(7) 0.4239(5) 0.3502(5) 0.049(2) Uani 0.611(5) 1 d D . P A 1
H82 H 0.826823 0.443981 0.309738 0.058 Uiso 0.611(5) 1 calc R . P A 1
C83 C 0.8595(8) 0.4006(7) 0.3997(5) 0.041(3) Uani 0.611(5) 1 d D . P A 1
H83 H 0.928899 0.405851 0.389028 0.049 Uiso 0.611(5) 1 calc R . P A 1
C84 C 0.8259(4) 0.3719(3) 0.4604(3) 0.0394(14) Uani 0.611(5) 1 d D . P A 1
C86 C 0.9940(4) 0.3604(4) 0.4925(4) 0.0598(19) Uani 0.611(5) 1 d D . P A 1
H86A H 0.986907 0.323957 0.435613 0.090 Uiso 0.611(5) 1 calc GR . P A 1
H86B H 1.026993 0.339951 0.528354 0.090 Uiso 0.611(5) 1 calc GR . P A 1
H86C H 1.040620 0.424399 0.503413 0.090 Uiso 0.611(5) 1 calc GR . P A 1
Al2A Al 0.7080(11) 0.3599(10) 0.4960(8) 0.0292(18) Uani 0.389(5) 1 d . . P A 2
O80A O 0.8322(5) 0.3567(4) 0.5218(4) 0.0388(17) Uani 0.389(5) 1 d D . P A 2
O85A O 0.6473(7) 0.4081(6) 0.3650(6) 0.041(2) Uani 0.389(5) 1 d D . P A 2
C81A C 0.9148(8) 0.3740(7) 0.4829(6) 0.033(3) Uani 0.389(5) 1 d D . P A 2
H81A H 0.978120 0.369149 0.502223 0.039 Uiso 0.389(5) 1 calc R . P A 2
C82A C 0.9126(8) 0.3978(8) 0.4179(7) 0.038(3) Uani 0.389(5) 1 d D . P A 2
H82A H 0.976470 0.409769 0.395908 0.046 Uiso 0.389(5) 1 calc R . P A 2
C83A C 0.8241(9) 0.4076(11) 0.3766(8) 0.031(4) Uani 0.389(5) 1 d D . P A 2
H83A H 0.832862 0.422031 0.329330 0.037 Uiso 0.389(5) 1 calc R . P A 2
C84A C 0.7298(6) 0.3969(5) 0.4032(4) 0.033(2) Uani 0.389(5) 1 d D . P A 2
C86A C 0.6655(9) 0.4391(6) 0.2988(5) 0.059(3) Uani 0.389(5) 1 d D . P A 2
H86D H 0.671799 0.392695 0.252887 0.089 Uiso 0.389(5) 1 calc GR . P A 2
H86E H 0.733187 0.495323 0.316317 0.089 Uiso 0.389(5) 1 calc GR . P A 2
H86F H 0.604006 0.450441 0.282100 0.089 Uiso 0.389(5) 1 calc GR . P A 2
C91 C 0.8641(4) 0.1223(3) 0.7512(3) 0.0818(13) Uani 1 1 d . . . . .
H91A H 0.794500 0.086842 0.711248 0.123 Uiso 1 1 calc GR . . . .
H91B H 0.874970 0.085448 0.780082 0.123 Uiso 1 1 calc GR . . . .
H91C H 0.924041 0.140357 0.723129 0.123 Uiso 1 1 calc GR . . . .
C92 C 0.8622(4) 0.2041(3) 0.8100(3) 0.0784(13) Uani 1 1 d . . . . .
H92A H 0.847190 0.239206 0.779973 0.094 Uiso 1 1 calc R . . . .
H92B H 0.935249 0.242610 0.846555 0.094 Uiso 1 1 calc R . . . .
C93 C 0.7778(5) 0.1833(3) 0.8610(3) 0.0983(16) Uani 1 1 d . . . . .
H93A H 0.705277 0.142362 0.824180 0.118 Uiso 1 1 calc R . . . .
H93B H 0.794796 0.150435 0.892678 0.118 Uiso 1 1 calc R . . . .
C94 C 0.7710(5) 0.2655(4) 0.9189(4) 0.1146(19) Uani 1 1 d . . . . .
H94A H 0.846028 0.310531 0.949171 0.138 Uiso 1 1 calc R . . . .
H94B H 0.743190 0.292811 0.886406 0.138 Uiso 1 1 calc R . . . .
C95 C 0.7025(6) 0.2505(5) 0.9780(4) 0.134(2) Uani 1 1 d D . . . .
H95A H 0.650213 0.185918 0.961350 0.161 Uiso 0.414(11) 1 calc R . P B 1
H95B H 0.662095 0.288432 0.987326 0.161 Uiso 0.414(11) 1 calc R . P B 1
H95C H 0.694661 0.307725 0.999949 0.161 Uiso 0.586(11) 1 calc R . P B 2
H95D H 0.630034 0.204754 0.943391 0.161 Uiso 0.586(11) 1 calc R . P B 2
C96 C 0.7917(9) 0.2812(9) 1.0533(6) 0.088(5) Uani 0.414(11) 1 d D U P B 1
H96A H 0.827757 0.239979 1.041777 0.105 Uiso 0.414(11) 1 calc R . P B 1
H96B H 0.847762 0.342859 1.062599 0.105 Uiso 0.414(11) 1 calc R . P B 1
C97 C 0.7492(13) 0.2823(11) 1.1301(8) 0.082(4) Uani 0.414(11) 1 d D U P B 1
H97A H 0.690137 0.222619 1.120501 0.123 Uiso 0.414(11) 1 calc GR . P B 1
H97B H 0.721280 0.328348 1.145813 0.123 Uiso 0.414(11) 1 calc GR . P B 1
H97C H 0.808602 0.296768 1.173972 0.123 Uiso 0.414(11) 1 calc GR . P B 1
C96A C 0.7075(7) 0.2254(6) 1.0477(5) 0.104(4) Uani 0.586(11) 1 d D U P B 2
H96C H 0.715054 0.167861 1.031636 0.125 Uiso 0.586(11) 1 calc R . P B 2
H96D H 0.638706 0.215321 1.067290 0.125 Uiso 0.586(11) 1 calc R . P B 2
C97A C 0.8030(7) 0.2983(7) 1.1155(6) 0.086(3) Uani 0.586(11) 1 d D U P B 2
H97D H 0.869218 0.316383 1.093689 0.129 Uiso 0.586(11) 1 calc GR . P B 2
H97E H 0.813643 0.274825 1.157419 0.129 Uiso 0.586(11) 1 calc GR . P B 2
H97F H 0.787933 0.351025 1.139534 0.129 Uiso 0.586(11) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O30 1.781(2) . ?
Al1 N1 1.883(2) . ?
Al1 N3 1.886(2) . ?
Al1 C34 1.934(3) . ?
O30 C31 1.301(4) . ?
O35 C34 1.378(4) . ?
O35 C36 1.424(4) . ?
N1 C1 1.336(3) . ?
N1 C6 1.461(3) . ?
N3 C3 1.340(3) . ?
N3 C18 1.451(3) . ?
C1 C2 1.397(4) . ?
C1 C4 1.512(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 C5 1.507(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.397(4) . ?
C6 C11 1.400(4) . ?
C7 C8 1.400(4) . ?
C7 C12 1.516(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.372(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 C15 1.513(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.531(4) . ?
C12 C14 1.540(4) . ?
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 H15 1.0000 . ?
C15 C16 1.523(5) . ?
C15 C17 1.518(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.402(4) . ?
C18 C23 1.398(4) . ?
C19 C20 1.390(4) . ?
C19 C24 1.512(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.368(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.405(4) . ?
C23 C27 1.515(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(5) . ?
C24 C26 1.528(4) . ?
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 H27 1.0000 . ?
C27 C28 1.539(5) . ?
C27 C29 1.535(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.386(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.427(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.349(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N51 C51 1.331(3) . ?
N51 C56 1.459(3) . ?
N51 Al2 1.884(11) . ?
N51 Al2A 1.927(16) . ?
N53 C53 1.342(3) . ?
N53 C68 1.454(3) . ?
N53 Al2 1.909(10) . ?
N53 Al2A 1.885(16) . ?
C51 C52 1.396(4) . ?
C51 C54 1.513(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(4) . ?
C53 C55 1.509(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.399(4) . ?
C56 C61 1.398(4) . ?
C57 C58 1.394(4) . ?
C57 C62 1.524(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.373(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.372(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.395(4) . ?
C61 C65 1.511(4) . ?
C62 H62 1.0000 . ?
C62 C63 1.525(4) . ?
C62 C64 1.521(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.532(4) . ?
C65 C67 1.532(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.406(4) . ?
C68 C73 1.400(4) . ?
C69 C70 1.395(4) . ?
C69 C74 1.513(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.367(4) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(4) . ?
C73 C77 1.519(4) . ?
C74 H74 1.0000 . ?
C74 C75 1.545(4) . ?
C74 C76 1.529(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 1.0000 . ?
C77 C78 1.519(5) . ?
C77 C79 1.528(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
Al2 O80 1.741(9) . ?
Al2 C84 1.924(10) . ?
O80 C81 1.340(8) . ?
O85 C84 1.378(8) . ?
O85 C86 1.441(7) . ?
C81 H81 0.9500 . ?
C81 C82 1.343(11) . ?
C82 H82 0.9500 . ?
C82 C83 1.450(10) . ?
C83 H83 0.9500 . ?
C83 C84 1.356(9) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
Al2A O80A 1.750(14) . ?
Al2A C84A 1.945(16) . ?
O80A C81A 1.339(10) . ?
O85A C84A 1.383(12) . ?
O85A C86A 1.433(11) . ?
C81A H81A 0.9500 . ?
C81A C82A 1.345(13) . ?
C82A H82A 0.9500 . ?
C82A C83A 1.463(13) . ?
C83A H83A 0.9500 . ?
C83A C84A 1.359(12) . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C91 C92 1.476(6) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.509(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.505(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C95 1.465(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 H95C 0.9900 . ?
C95 H95D 0.9900 . ?
C95 C96 1.544(9) . ?
C95 C96A 1.439(7) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.511(9) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C96A H96C 0.9900 . ?
C96A H96D 0.9900 . ?
C96A C97A 1.511(8) . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 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
O30 Al1 N1 108.74(11) . . ?
O30 Al1 N3 111.75(11) . . ?
O30 Al1 C34 100.41(13) . . ?
N1 Al1 N3 96.89(9) . . ?
N1 Al1 C34 119.96(12) . . ?
N3 Al1 C34 119.25(13) . . ?
C31 O30 Al1 125.9(2) . . ?
C34 O35 C36 119.3(3) . . ?
C1 N1 Al1 123.23(18) . . ?
C1 N1 C6 117.9(2) . . ?
C6 N1 Al1 118.84(16) . . ?
C3 N3 Al1 122.92(18) . . ?
C3 N3 C18 119.2(2) . . ?
C18 N3 Al1 117.77(16) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 C4 120.3(2) . . ?
C2 C1 C4 117.0(2) . . ?
C1 C2 H2 116.3 . . ?
C3 C2 C1 127.3(2) . . ?
C3 C2 H2 116.3 . . ?
N3 C3 C2 123.2(2) . . ?
N3 C3 C5 119.8(2) . . ?
C2 C3 C5 116.9(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.9(3) . . ?
C7 C6 C11 121.6(3) . . ?
C11 C6 N1 118.5(2) . . ?
C6 C7 C8 117.6(3) . . ?
C6 C7 C12 122.7(3) . . ?
C8 C7 C12 119.7(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.5(2) . . ?
C10 C11 C6 117.7(3) . . ?
C10 C11 C15 119.8(3) . . ?
C7 C12 H12 107.9 . . ?
C7 C12 C13 110.2(3) . . ?
C7 C12 C14 113.1(3) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 109.6(3) . . ?
C14 C12 H12 107.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 106.9 . . ?
C11 C15 C16 112.0(3) . . ?
C11 C15 C17 112.9(3) . . ?
C16 C15 H15 106.9 . . ?
C17 C15 H15 106.9 . . ?
C17 C15 C16 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 117.9(2) . . ?
C23 C18 N3 120.1(3) . . ?
C23 C18 C19 122.0(3) . . ?
C18 C19 C24 122.7(3) . . ?
C20 C19 C18 117.7(3) . . ?
C20 C19 C24 119.6(3) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C18 C23 C22 117.1(3) . . ?
C18 C23 C27 123.1(3) . . ?
C22 C23 C27 119.8(3) . . ?
C19 C24 H24 107.9 . . ?
C19 C24 C25 111.5(3) . . ?
C19 C24 C26 111.7(3) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 109.8(3) . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 108.0 . . ?
C23 C27 C28 111.5(3) . . ?
C23 C27 C29 111.2(3) . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 110.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O30 C31 H31 117.9 . . ?
O30 C31 C32 124.2(3) . . ?
C32 C31 H31 117.9 . . ?
C31 C32 H32 117.2 . . ?
C31 C32 C33 125.6(3) . . ?
C33 C32 H32 117.2 . . ?
C32 C33 H33 117.3 . . ?
C34 C33 C32 125.5(3) . . ?
C34 C33 H33 117.3 . . ?
O35 C34 Al1 119.0(2) . . ?
C33 C34 Al1 118.2(3) . . ?
C33 C34 O35 122.8(3) . . ?
O35 C36 H36A 109.5 . . ?
O35 C36 H36B 109.5 . . ?
O35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C51 N51 C56 118.4(2) . . ?
C51 N51 Al2 120.4(3) . . ?
C51 N51 Al2A 124.1(5) . . ?
C56 N51 Al2 120.7(3) . . ?
C56 N51 Al2A 117.2(5) . . ?
C53 N53 C68 119.0(2) . . ?
C53 N53 Al2 119.2(3) . . ?
C53 N53 Al2A 124.4(5) . . ?
C68 N53 Al2 121.5(3) . . ?
C68 N53 Al2A 116.3(5) . . ?
N51 C51 C52 122.7(2) . . ?
N51 C51 C54 120.9(2) . . ?
C52 C51 C54 116.4(2) . . ?
C51 C52 H52 116.1 . . ?
C53 C52 C51 127.8(2) . . ?
C53 C52 H52 116.1 . . ?
N53 C53 C52 123.4(2) . . ?
N53 C53 C55 119.8(2) . . ?
C52 C53 C55 116.8(2) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N51 118.1(2) . . ?
C61 C56 N51 120.0(3) . . ?
C61 C56 C57 121.9(2) . . ?
C56 C57 C62 121.9(2) . . ?
C58 C57 C56 117.8(3) . . ?
C58 C57 C62 120.3(3) . . ?
C57 C58 H58 119.4 . . ?
C59 C58 C57 121.2(3) . . ?
C59 C58 H58 119.4 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 119.3 . . ?
C59 C60 C61 121.4(3) . . ?
C61 C60 H60 119.3 . . ?
C56 C61 C65 123.0(2) . . ?
C60 C61 C56 117.5(3) . . ?
C60 C61 C65 119.5(3) . . ?
C57 C62 H62 107.1 . . ?
C57 C62 C63 111.8(3) . . ?
C63 C62 H62 107.1 . . ?
C64 C62 C57 112.9(2) . . ?
C64 C62 H62 107.1 . . ?
C64 C62 C63 110.4(3) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C65 H65 107.7 . . ?
C61 C65 C66 110.2(2) . . ?
C61 C65 C67 113.1(3) . . ?
C66 C65 H65 107.7 . . ?
C67 C65 H65 107.7 . . ?
C67 C65 C66 110.2(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 N53 119.6(3) . . ?
C73 C68 N53 118.8(2) . . ?
C73 C68 C69 121.6(3) . . ?
C68 C69 C74 123.2(3) . . ?
C70 C69 C68 117.4(3) . . ?
C70 C69 C74 119.3(3) . . ?
C69 C70 H70 119.1 . . ?
C71 C70 C69 121.8(3) . . ?
C71 C70 H70 119.1 . . ?
C70 C71 H71 120.1 . . ?
C70 C71 C72 119.7(3) . . ?
C72 C71 H71 120.1 . . ?
C71 C72 H72 119.3 . . ?
C71 C72 C73 121.5(3) . . ?
C73 C72 H72 119.3 . . ?
C68 C73 C77 122.6(3) . . ?
C72 C73 C68 117.9(3) . . ?
C72 C73 C77 119.4(3) . . ?
C69 C74 H74 108.3 . . ?
C69 C74 C75 111.3(3) . . ?
C69 C74 C76 111.2(3) . . ?
C75 C74 H74 108.3 . . ?
C76 C74 H74 108.3 . . ?
C76 C74 C75 109.2(3) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C73 C77 H77 107.9 . . ?
C73 C77 C78 112.2(3) . . ?
C73 C77 C79 110.5(3) . . ?
C78 C77 H77 107.9 . . ?
C78 C77 C79 110.2(3) . . ?
C79 C77 H77 107.9 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N51 Al2 N53 96.7(5) . . ?
N51 Al2 C84 117.3(5) . . ?
N53 Al2 C84 120.2(4) . . ?
O80 Al2 N51 111.4(4) . . ?
O80 Al2 N53 109.6(5) . . ?
O80 Al2 C84 101.8(5) . . ?
C81 O80 Al2 125.0(6) . . ?
C84 O85 C86 118.3(6) . . ?
O80 C81 H81 118.0 . . ?
O80 C81 C82 124.1(8) . . ?
C82 C81 H81 118.0 . . ?
C81 C82 H82 116.4 . . ?
C81 C82 C83 127.2(8) . . ?
C83 C82 H82 116.4 . . ?
C82 C83 H83 118.3 . . ?
C84 C83 C82 123.4(9) . . ?
C84 C83 H83 118.3 . . ?
O85 C84 Al2 118.4(5) . . ?
C83 C84 Al2 118.4(6) . . ?
C83 C84 O85 123.2(6) . . ?
O85 C86 H86A 109.5 . . ?
O85 C86 H86B 109.5 . . ?
O85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N51 Al2A C84A 116.2(7) . . ?
N53 Al2A N51 96.0(7) . . ?
N53 Al2A C84A 119.7(7) . . ?
O80A Al2A N51 112.8(7) . . ?
O80A Al2A N53 111.6(7) . . ?
O80A Al2A C84A 101.2(8) . . ?
C81A O80A Al2A 126.0(8) . . ?
C84A O85A C86A 118.7(9) . . ?
O80A C81A H81A 118.4 . . ?
O80A C81A C82A 123.2(10) . . ?
C82A C81A H81A 118.4 . . ?
C81A C82A H82A 115.9 . . ?
C81A C82A C83A 128.1(10) . . ?
C83A C82A H82A 115.9 . . ?
C82A C83A H83A 118.6 . . ?
C84A C83A C82A 122.8(11) . . ?
C84A C83A H83A 118.6 . . ?
O85A C84A Al2A 118.9(7) . . ?
C83A C84A Al2A 118.6(8) . . ?
C83A C84A O85A 122.5(8) . . ?
O85A C86A H86D 109.5 . . ?
O85A C86A H86E 109.5 . . ?
O85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
C91 C92 H92A 108.9 . . ?
C91 C92 H92B 108.9 . . ?
C91 C92 C93 113.5(4) . . ?
H92A C92 H92B 107.7 . . ?
C93 C92 H92A 108.9 . . ?
C93 C92 H92B 108.9 . . ?
C92 C93 H93A 108.7 . . ?
C92 C93 H93B 108.7 . . ?
H93A C93 H93B 107.6 . . ?
C94 C93 C92 114.4(4) . . ?
C94 C93 H93A 108.7 . . ?
C94 C93 H93B 108.7 . . ?
C93 C94 H94A 108.2 . . ?
C93 C94 H94B 108.2 . . ?
H94A C94 H94B 107.3 . . ?
C95 C94 C93 116.4(5) . . ?
C95 C94 H94A 108.2 . . ?
C95 C94 H94B 108.2 . . ?
C94 C95 H95A 111.8 . . ?
C94 C95 H95B 111.8 . . ?
C94 C95 H95C 103.3 . . ?
C94 C95 H95D 103.3 . . ?
C94 C95 C96 99.6(6) . . ?
H95A C95 H95B 109.6 . . ?
H95C C95 H95D 105.2 . . ?
C96 C95 H95A 111.8 . . ?
C96 C95 H95B 111.8 . . ?
C96A C95 C94 135.6(7) . . ?
C96A C95 H95C 103.3 . . ?
C96A C95 H95D 103.3 . . ?
C95 C96 H96A 108.8 . . ?
C95 C96 H96B 108.8 . . ?
H96A C96 H96B 107.7 . . ?
C97 C96 C95 113.9(10) . . ?
C97 C96 H96A 108.8 . . ?
C97 C96 H96B 108.8 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C95 C96A H96C 109.4 . . ?
C95 C96A H96D 109.4 . . ?
C95 C96A C97A 111.1(8) . . ?
H96C C96A H96D 108.0 . . ?
C97A C96A H96C 109.4 . . ?
C97A C96A H96D 109.4 . . ?
C96A C97A H97D 109.5 . . ?
C96A C97A H97E 109.5 . . ?
C96A C97A H97F 109.5 . . ?
H97D C97A H97E 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O30 C31 C32 4.3(4) . . . . ?
Al1 N1 C1 C2 -9.8(4) . . . . ?
Al1 N1 C1 C4 170.3(2) . . . . ?
Al1 N1 C6 C7 -90.3(3) . . . . ?
Al1 N1 C6 C11 89.6(2) . . . . ?
Al1 N3 C3 C2 5.6(4) . . . . ?
Al1 N3 C3 C5 -175.2(2) . . . . ?
Al1 N3 C18 C19 -89.4(2) . . . . ?
Al1 N3 C18 C23 88.8(3) . . . . ?
O30 Al1 N1 C1 134.6(2) . . . . ?
O30 Al1 N1 C6 -45.1(2) . . . . ?
O30 Al1 N3 C3 -130.1(2) . . . . ?
O30 Al1 N3 C18 45.3(2) . . . . ?
O30 C31 C32 C33 0.9(5) . . . . ?
N1 Al1 O30 C31 121.5(2) . . . . ?
N1 Al1 N3 C3 -16.7(2) . . . . ?
N1 Al1 N3 C18 158.7(2) . . . . ?
N1 C1 C2 C3 -8.1(5) . . . . ?
N1 C6 C7 C8 -175.8(2) . . . . ?
N1 C6 C7 C12 5.9(4) . . . . ?
N1 C6 C11 C10 175.9(2) . . . . ?
N1 C6 C11 C15 -3.9(4) . . . . ?
N3 Al1 O30 C31 -132.8(2) . . . . ?
N3 Al1 N1 C1 18.8(2) . . . . ?
N3 Al1 N1 C6 -160.9(2) . . . . ?
N3 C18 C19 C20 177.7(2) . . . . ?
N3 C18 C19 C24 -3.1(4) . . . . ?
N3 C18 C23 C22 -177.9(2) . . . . ?
N3 C18 C23 C27 2.9(4) . . . . ?
C1 N1 C6 C7 89.9(3) . . . . ?
C1 N1 C6 C11 -90.2(3) . . . . ?
C1 C2 C3 N3 10.3(5) . . . . ?
C1 C2 C3 C5 -168.9(3) . . . . ?
C3 N3 C18 C19 86.2(3) . . . . ?
C3 N3 C18 C23 -95.6(3) . . . . ?
C4 C1 C2 C3 171.9(3) . . . . ?
C6 N1 C1 C2 170.0(3) . . . . ?
C6 N1 C1 C4 -10.0(4) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C6 C7 C12 C13 115.2(3) . . . . ?
C6 C7 C12 C14 -121.7(3) . . . . ?
C6 C11 C15 C16 95.5(3) . . . . ?
C6 C11 C15 C17 -138.7(3) . . . . ?
C7 C6 C11 C10 -4.2(4) . . . . ?
C7 C6 C11 C15 176.0(2) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C8 C7 C12 C13 -63.1(3) . . . . ?
C8 C7 C12 C14 60.0(4) . . . . ?
C8 C9 C10 C11 2.0(4) . . . . ?
C9 C10 C11 C6 1.0(4) . . . . ?
C9 C10 C11 C15 -179.3(3) . . . . ?
C10 C11 C15 C16 -84.2(4) . . . . ?
C10 C11 C15 C17 41.6(4) . . . . ?
C11 C6 C7 C8 4.3(4) . . . . ?
C11 C6 C7 C12 -174.1(2) . . . . ?
C12 C7 C8 C9 177.2(3) . . . . ?
C18 N3 C3 C2 -169.8(3) . . . . ?
C18 N3 C3 C5 9.4(4) . . . . ?
C18 C19 C20 C21 0.5(4) . . . . ?
C18 C19 C24 C25 123.1(3) . . . . ?
C18 C19 C24 C26 -113.6(3) . . . . ?
C18 C23 C27 C28 113.3(3) . . . . ?
C18 C23 C27 C29 -123.4(3) . . . . ?
C19 C18 C23 C22 0.2(4) . . . . ?
C19 C18 C23 C27 -179.0(3) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C20 C19 C24 C25 -57.8(4) . . . . ?
C20 C19 C24 C26 65.5(4) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C21 C22 C23 C18 -0.1(4) . . . . ?
C21 C22 C23 C27 179.1(3) . . . . ?
C22 C23 C27 C28 -65.9(4) . . . . ?
C22 C23 C27 C29 57.4(4) . . . . ?
C23 C18 C19 C20 -0.4(4) . . . . ?
C23 C18 C19 C24 178.7(3) . . . . ?
C24 C19 C20 C21 -178.7(3) . . . . ?
C31 C32 C33 C34 -4.0(6) . . . . ?
C32 C33 C34 Al1 1.5(5) . . . . ?
C32 C33 C34 O35 -178.7(3) . . . . ?
C34 Al1 O30 C31 -5.3(3) . . . . ?
C34 Al1 N1 C1 -110.8(2) . . . . ?
C34 Al1 N1 C6 69.5(2) . . . . ?
C34 Al1 N3 C3 113.4(2) . . . . ?
C34 Al1 N3 C18 -71.2(2) . . . . ?
C36 O35 C34 Al1 179.4(3) . . . . ?
C36 O35 C34 C33 -0.4(5) . . . . ?
N51 C51 C52 C53 -8.0(5) . . . . ?
N51 C56 C57 C58 177.8(2) . . . . ?
N51 C56 C57 C62 -1.5(4) . . . . ?
N51 C56 C61 C60 -177.2(2) . . . . ?
N51 C56 C61 C65 4.6(4) . . . . ?
N51 Al2 O80 C81 -127.3(7) . . . . ?
N51 Al2A O80A C81A 123.3(9) . . . . ?
N53 C68 C69 C70 -179.4(2) . . . . ?
N53 C68 C69 C74 2.0(4) . . . . ?
N53 C68 C73 C72 179.7(2) . . . . ?
N53 C68 C73 C77 -2.0(4) . . . . ?
N53 Al2 O80 C81 126.9(7) . . . . ?
N53 Al2A O80A C81A -129.9(9) . . . . ?
C51 N51 C56 C57 -92.5(3) . . . . ?
C51 N51 C56 C61 87.8(3) . . . . ?
C51 N51 Al2 N53 31.1(4) . . . . ?
C51 N51 Al2 O80 -83.0(6) . . . . ?
C51 N51 Al2 C84 160.2(4) . . . . ?
C51 C52 C53 N53 8.5(5) . . . . ?
C51 C52 C53 C55 -170.7(3) . . . . ?
C53 N53 C68 C69 -89.8(3) . . . . ?
C53 N53 C68 C73 90.8(3) . . . . ?
C53 N53 Al2A N51 -10.3(6) . . . . ?
C53 N53 Al2A O80A -127.7(7) . . . . ?
C53 N53 Al2A C84A 114.6(8) . . . . ?
C54 C51 C52 C53 171.2(3) . . . . ?
C56 N51 C51 C52 170.1(3) . . . . ?
C56 N51 C51 C54 -9.1(4) . . . . ?
C56 N51 Al2 N53 -156.2(3) . . . . ?
C56 N51 Al2 O80 89.7(5) . . . . ?
C56 N51 Al2 C84 -27.1(6) . . . . ?
C56 C57 C58 C59 0.3(4) . . . . ?
C56 C57 C62 C63 94.1(3) . . . . ?
C56 C57 C62 C64 -140.7(3) . . . . ?
C56 C61 C65 C66 113.5(3) . . . . ?
C56 C61 C65 C67 -122.7(3) . . . . ?
C57 C56 C61 C60 3.2(4) . . . . ?
C57 C56 C61 C65 -175.0(2) . . . . ?
C57 C58 C59 C60 1.3(4) . . . . ?
C58 C57 C62 C63 -85.2(3) . . . . ?
C58 C57 C62 C64 40.1(4) . . . . ?
C58 C59 C60 C61 -0.7(4) . . . . ?
C59 C60 C61 C56 -1.5(4) . . . . ?
C59 C60 C61 C65 176.8(3) . . . . ?
C60 C61 C65 C66 -64.6(3) . . . . ?
C60 C61 C65 C67 59.1(4) . . . . ?
C61 C56 C57 C58 -2.6(4) . . . . ?
C61 C56 C57 C62 178.1(2) . . . . ?
C62 C57 C58 C59 179.6(3) . . . . ?
C68 N53 C53 C52 -171.0(3) . . . . ?
C68 N53 C53 C55 8.2(4) . . . . ?
C68 N53 Al2A N51 163.9(3) . . . . ?
C68 N53 Al2A O80A 46.5(9) . . . . ?
C68 N53 Al2A C84A -71.3(7) . . . . ?
C68 C69 C70 C71 -0.1(4) . . . . ?
C68 C69 C74 C75 120.8(3) . . . . ?
C68 C69 C74 C76 -117.1(3) . . . . ?
C68 C73 C77 C78 130.8(3) . . . . ?
C68 C73 C77 C79 -105.8(4) . . . . ?
C69 C68 C73 C72 0.4(4) . . . . ?
C69 C68 C73 C77 178.6(3) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C70 C69 C74 C75 -57.7(3) . . . . ?
C70 C69 C74 C76 64.4(3) . . . . ?
C70 C71 C72 C73 0.4(4) . . . . ?
C71 C72 C73 C68 -0.5(4) . . . . ?
C71 C72 C73 C77 -178.8(3) . . . . ?
C72 C73 C77 C78 -51.0(4) . . . . ?
C72 C73 C77 C79 72.4(4) . . . . ?
C73 C68 C69 C70 -0.1(4) . . . . ?
C73 C68 C69 C74 -178.6(2) . . . . ?
C74 C69 C70 C71 178.5(3) . . . . ?
Al2 N51 C51 C52 -17.0(4) . . . . ?
Al2 N51 C51 C54 163.8(3) . . . . ?
Al2 N51 C56 C57 94.6(3) . . . . ?
Al2 N51 C56 C61 -85.0(4) . . . . ?
Al2 N53 C53 C52 15.6(4) . . . . ?
Al2 N53 C53 C55 -165.2(3) . . . . ?
Al2 N53 C68 C69 83.5(4) . . . . ?
Al2 N53 C68 C73 -95.9(3) . . . . ?
Al2 O80 C81 C82 1.0(13) . . . . ?
O80 C81 C82 C83 0.3(16) . . . . ?
C81 C82 C83 C84 -0.8(17) . . . . ?
C82 C83 C84 Al2 -0.1(13) . . . . ?
C82 C83 C84 O85 -179.9(8) . . . . ?
C84 Al2 O80 C81 -1.4(9) . . . . ?
C86 O85 C84 Al2 -178.3(5) . . . . ?
C86 O85 C84 C83 1.6(9) . . . . ?
Al2A N51 C51 C52 -3.8(5) . . . . ?
Al2A N51 C51 C54 177.1(4) . . . . ?
Al2A N51 C56 C57 81.8(4) . . . . ?
Al2A N51 C56 C61 -97.9(4) . . . . ?
Al2A N53 C53 C52 3.0(6) . . . . ?
Al2A N53 C53 C55 -177.8(5) . . . . ?
Al2A N53 C68 C69 95.8(5) . . . . ?
Al2A N53 C68 C73 -83.6(5) . . . . ?
Al2A O80A C81A C82A 0.9(15) . . . . ?
O80A C81A C82A C83A -1(2) . . . . ?
C81A C82A C83A C84A 3(3) . . . . ?
C82A C83A C84A Al2A -4(2) . . . . ?
C82A C83A C84A O85A 178.6(12) . . . . ?
C84A Al2A O80A C81A -1.5(12) . . . . ?
C86A O85A C84A Al2A 177.4(8) . . . . ?
C86A O85A C84A C83A -5.0(14) . . . . ?
C91 C92 C93 C94 -177.5(5) . . . . ?
C92 C93 C94 C95 -171.2(5) . . . . ?
C93 C94 C95 C96 99.5(8) . . . . ?
C93 C94 C95 C96A 68.0(11) . . . . ?
C94 C95 C96 C97 174.8(11) . . . . ?
C94 C95 C96A C97A 65.9(13) . . . . ?

_olex2_date_sample_data_collection 2019-07-23
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.056
_oxdiff_exptl_absorpt_empirical_full_min 0.953
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END

####################################################################### 
# 
# 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_5e
_database_code_depnum_ccdc_archive 'CCDC 1973123'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H47 Al N2 O'
_chemical_formula_sum            'C33 H47 Al N2 O'
_chemical_formula_weight         514.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H47 Al N2 O'
_chemical_oxdiff_usercomment     TH342
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.8627(3)
_cell_length_b                   12.5842(4)
_cell_length_c                   22.6057(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.098(3)
_cell_angle_gamma                90
_cell_volume                     3066.48(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.1620
_cell_measurement_theta_min      2.7240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -5 0.1803
-4 -5 -2 0.0640
1 -1 0 0.1127
-1 1 0 0.1324
4 -15 -17 0.1290
9 13 -11 0.0965
0 -1 -5 0.1721
-1 5 -4 0.1313
1 -3 5 0.1767
5 2 1 0.0836
3 5 1 0.1249
-2 5 1 0.1340
-1 1 5 0.1674
-1 -1 5 0.1738

_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.192
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9991 -0.0001 -4.9978 -0.0225 -0.1609 0.0184
-3.9984 -4.9969 -1.9998 -0.2860 0.0864 0.2596
0.9995 -0.9994 0.0000 0.0571 -0.0198 0.0620
-0.9995 0.9994 -0.0000 -0.0571 0.0198 -0.0620
3.9965 -14.9908 -16.9933 -0.0813 -0.4615 0.9040
8.9951 12.9916 -10.9939 0.3930 -0.6227 -0.6439
-0.0005 -0.9995 -4.9979 -0.0850 -0.1275 0.0681
-0.9999 4.9968 -3.9981 -0.1121 -0.1147 -0.2756
1.0000 -2.9980 4.9978 0.1340 0.1280 0.1614
4.9978 1.9988 1.0001 0.3212 -0.1196 -0.0835
2.9988 4.9969 1.0001 0.2097 -0.0867 -0.2633
-1.9990 4.9968 0.9997 -0.0896 0.0462 -0.2940
-0.9991 0.9994 4.9979 0.0252 0.1541 -0.0742
-0.9991 -0.9993 4.9978 0.0197 0.1677 0.0375

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10403
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.432
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.803
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  80.00   1.00   16.07    --   14.27  57.00-150.00   81
  2  ω      0.00  79.00   1.00   16.07    --   14.27  57.00 -60.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0598829000
_diffrn_orient_matrix_UB_12      0.0027241000
_diffrn_orient_matrix_UB_13      0.0164662000
_diffrn_orient_matrix_UB_21      -0.0265962000
_diffrn_orient_matrix_UB_22      -0.0067698000
_diffrn_orient_matrix_UB_23      0.0268764000
_diffrn_orient_matrix_UB_31      0.0061354000
_diffrn_orient_matrix_UB_32      -0.0558871000
_diffrn_orient_matrix_UB_33      -0.0024524000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4571
_reflns_number_total             6108
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+0.9609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1259
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Al1-O30
 1.74 with sigma of 0.02
 Al1-O30A
 1.74 with sigma of 0.02
 Al1-C34
 1.96 with sigma of 0.02
 Al1-C34A
 1.96 with sigma of 0.02
 O30A-C31A
 0.01 with sigma of 1.43
 C31A-C32A
 0.01 with sigma of 1.34
 C32A-C33A
 0.01 with sigma of 1.54
 C33A-C34A
 0.01 with sigma of 1.54
 O30-C31
 0.01 with sigma of 1.43
 C31-C32
 0.01 with sigma of 1.34
 C32-C33
 0.01 with sigma of 1.54
 C33-C34
 0.01 with sigma of 1.54
3. Others
 Sof(O30A)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=1-FVAR(1)
 Sof(O30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(H34)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
4.b Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C31A(H31C,H31D), C32A(H32C,H32D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C33(H33),
 C34(H34), C33A(H33A), C34A(H34A)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.68825(5) 0.31597(4) 0.37862(2) 0.02385(15) Uani 1 1 d D . . . .
N1 N 0.69719(13) 0.28808(11) 0.29644(6) 0.0234(3) Uani 1 1 d . . . . .
N3 N 0.80285(13) 0.20957(12) 0.40904(6) 0.0254(3) Uani 1 1 d . . . . .
C1 C 0.73452(15) 0.19431(14) 0.27732(8) 0.0250(4) Uani 1 1 d . . . . .
C2 C 0.78981(16) 0.11629(14) 0.31596(8) 0.0270(4) Uani 1 1 d . . . . .
H2 H 0.802354 0.049100 0.298504 0.032 Uiso 1 1 calc R . . . .
C3 C 0.82877(16) 0.12487(14) 0.37688(8) 0.0269(4) Uani 1 1 d . . . . .
C4 C 0.71972(19) 0.16854(16) 0.21166(8) 0.0355(5) Uani 1 1 d . . . . .
H4A H 0.638642 0.135342 0.200269 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.785460 0.119461 0.203313 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.725424 0.234076 0.188740 0.053 Uiso 1 1 calc GR . . . .
C5 C 0.9045(2) 0.03399(16) 0.40581(9) 0.0420(5) Uani 1 1 d . . . . .
H5A H 0.939884 0.054558 0.446160 0.063 Uiso 1 1 calc GR . . . .
H5B H 0.971554 0.016760 0.382155 0.063 Uiso 1 1 calc GR . . . .
H5C H 0.851082 -0.028337 0.407886 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.65627(16) 0.37124(14) 0.25409(7) 0.0240(4) Uani 1 1 d . . . . .
C7 C 0.74212(17) 0.45100(15) 0.24381(8) 0.0279(4) Uani 1 1 d . . . . .
C8 C 0.70188(19) 0.53241(16) 0.20402(8) 0.0353(5) Uani 1 1 d . . . . .
H8 H 0.758879 0.585924 0.195573 0.042 Uiso 1 1 calc R . . . .
C9 C 0.58106(19) 0.53675(16) 0.17672(9) 0.0366(5) Uani 1 1 d . . . . .
H9 H 0.555330 0.593218 0.150143 0.044 Uiso 1 1 calc R . . . .
C10 C 0.49791(18) 0.45896(15) 0.18813(8) 0.0324(4) Uani 1 1 d . . . . .
H10 H 0.414741 0.463109 0.169480 0.039 Uiso 1 1 calc R . . . .
C11 C 0.53285(16) 0.37407(15) 0.22645(8) 0.0274(4) Uani 1 1 d . . . . .
C12 C 0.87450(17) 0.44972(16) 0.27481(8) 0.0327(4) Uani 1 1 d . . . . .
H12 H 0.872524 0.415141 0.314505 0.039 Uiso 1 1 calc R . . . .
C13 C 0.96034(19) 0.3835(2) 0.24097(11) 0.0519(6) Uani 1 1 d . . . . .
H13A H 0.928821 0.310548 0.236709 0.078 Uiso 1 1 calc GR . . . .
H13B H 1.043852 0.382897 0.263055 0.078 Uiso 1 1 calc GR . . . .
H13C H 0.963501 0.414387 0.201395 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.9287(2) 0.5604(2) 0.28640(12) 0.0571(7) Uani 1 1 d . . . . .
H14A H 0.939514 0.594343 0.248363 0.086 Uiso 1 1 calc GR . . . .
H14B H 1.009292 0.554979 0.311024 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.872211 0.603168 0.307276 0.086 Uiso 1 1 calc GR . . . .
C15 C 0.43761(16) 0.28923(16) 0.23552(9) 0.0318(4) Uani 1 1 d . . . . .
H15 H 0.479204 0.233595 0.262572 0.038 Uiso 1 1 calc R . . . .
C16 C 0.32945(19) 0.33469(18) 0.26476(10) 0.0424(5) Uani 1 1 d . . . . .
H16A H 0.360982 0.366352 0.303276 0.064 Uiso 1 1 calc GR . . . .
H16B H 0.270983 0.277615 0.270918 0.064 Uiso 1 1 calc GR . . . .
H16C H 0.287027 0.389249 0.238838 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.3873(2) 0.2357(2) 0.17631(10) 0.0502(6) Uani 1 1 d . . . . .
H17A H 0.337241 0.286843 0.150969 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.335675 0.174719 0.184270 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.456740 0.211477 0.155958 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.86592(17) 0.22149(15) 0.46915(8) 0.0287(4) Uani 1 1 d . . . . .
C19 C 0.80934(19) 0.18529(15) 0.51794(8) 0.0349(5) Uani 1 1 d . . . . .
C20 C 0.8752(2) 0.19763(17) 0.57456(9) 0.0438(5) Uani 1 1 d . . . . .
H20 H 0.839374 0.173176 0.608322 0.053 Uiso 1 1 calc R . . . .
C21 C 0.9905(2) 0.24415(18) 0.58285(10) 0.0482(6) Uani 1 1 d . . . . .
H21 H 1.033808 0.250586 0.621851 0.058 Uiso 1 1 calc R . . . .
C22 C 1.0432(2) 0.28142(18) 0.53452(10) 0.0459(6) Uani 1 1 d . . . . .
H22 H 1.122323 0.314591 0.540689 0.055 Uiso 1 1 calc R . . . .
C23 C 0.98264(18) 0.27139(16) 0.47666(9) 0.0357(5) Uani 1 1 d . . . . .
C24 C 0.6830(2) 0.13218(18) 0.51155(9) 0.0429(5) Uani 1 1 d . . . . .
H24 H 0.645107 0.138957 0.469102 0.051 Uiso 1 1 calc R . . . .
C25 C 0.6938(2) 0.0135(2) 0.52714(12) 0.0642(7) Uani 1 1 d . . . . .
H25A H 0.744050 -0.022072 0.499908 0.096 Uiso 1 1 calc GR . . . .
H25B H 0.610886 -0.018295 0.523229 0.096 Uiso 1 1 calc GR . . . .
H25C H 0.733464 0.005249 0.568235 0.096 Uiso 1 1 calc GR . . . .
C26 C 0.5965(2) 0.1853(2) 0.55108(12) 0.0619(7) Uani 1 1 d . . . . .
H26A H 0.625271 0.169865 0.593006 0.093 Uiso 1 1 calc GR . . . .
H26B H 0.512161 0.157876 0.540924 0.093 Uiso 1 1 calc GR . . . .
H26C H 0.596770 0.262347 0.544660 0.093 Uiso 1 1 calc GR . . . .
C27 C 1.0440(2) 0.31200(18) 0.42432(10) 0.0457(6) Uani 1 1 d . . . . .
H27 H 0.980652 0.309857 0.388262 0.055 Uiso 1 1 calc R . . . .
C28 C 1.0889(3) 0.4257(2) 0.43239(12) 0.0672(8) Uani 1 1 d . . . . .
H28A H 1.019191 0.471776 0.439003 0.101 Uiso 1 1 calc GR . . . .
H28B H 1.123639 0.448940 0.396528 0.101 Uiso 1 1 calc GR . . . .
H28C H 1.153021 0.429914 0.466852 0.101 Uiso 1 1 calc GR . . . .
C29 C 1.1523(3) 0.2414(3) 0.41190(16) 0.0908(11) Uani 1 1 d . . . . .
H29A H 1.216122 0.241977 0.446577 0.136 Uiso 1 1 calc GR . . . .
H29B H 1.187624 0.268402 0.376983 0.136 Uiso 1 1 calc GR . . . .
H29C H 1.122722 0.168557 0.404185 0.136 Uiso 1 1 calc GR . . . .
O30 O 0.5417(8) 0.2964(7) 0.3911(4) 0.0370(18) Uani 0.565(9) 1 d D . P A 1
C31 C 0.4813(13) 0.3652(10) 0.4263(6) 0.044(2) Uani 0.565(9) 1 d D . P A 1
H31A H 0.509747 0.349991 0.468710 0.053 Uiso 0.565(9) 1 calc R . P A 1
H31B H 0.391144 0.350590 0.419273 0.053 Uiso 0.565(9) 1 calc R . P A 1
C32 C 0.5024(16) 0.4825(11) 0.4146(8) 0.046(3) Uani 0.565(9) 1 d D . P A 1
H32A H 0.466697 0.499066 0.373201 0.055 Uiso 0.565(9) 1 calc R . P A 1
H32B H 0.456736 0.524908 0.441627 0.055 Uiso 0.565(9) 1 calc R . P A 1
C33 C 0.6343(11) 0.5160(13) 0.4229(6) 0.035(2) Uani 0.565(9) 1 d D . P A 1
H33 H 0.652499 0.584661 0.439106 0.042 Uiso 0.565(9) 1 calc R . P A 1
C34 C 0.7284(12) 0.4583(8) 0.4095(5) 0.0274(17) Uani 0.565(9) 1 d D . P A 1
H34 H 0.811061 0.484519 0.414620 0.033 Uiso 0.565(9) 1 calc R . P A 1
O30A O 0.7359(11) 0.4396(8) 0.3959(5) 0.036(2) Uani 0.435(9) 1 d D . P A 2
C31A C 0.6698(16) 0.5069(17) 0.4318(9) 0.040(3) Uani 0.435(9) 1 d D . P A 2
H31C H 0.701659 0.580381 0.430171 0.048 Uiso 0.435(9) 1 calc R . P A 2
H31D H 0.684554 0.482707 0.473795 0.048 Uiso 0.435(9) 1 calc R . P A 2
C32A C 0.529(2) 0.507(2) 0.4110(12) 0.050(4) Uani 0.435(9) 1 d D . P A 2
H32C H 0.489199 0.560568 0.434083 0.060 Uiso 0.435(9) 1 calc R . P A 2
H32D H 0.515523 0.527556 0.368534 0.060 Uiso 0.435(9) 1 calc R . P A 2
C33A C 0.4672(16) 0.3996(11) 0.4181(7) 0.034(3) Uani 0.435(9) 1 d D . P A 2
H33A H 0.388351 0.398032 0.432190 0.041 Uiso 0.435(9) 1 calc R . P A 2
C34A C 0.5219(12) 0.3041(12) 0.4046(6) 0.026(2) Uani 0.435(9) 1 d D . P A 2
H34A H 0.481925 0.237561 0.407750 0.032 Uiso 0.435(9) 1 calc R . 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 N1 1.9048(15) . ?
Al1 N3 1.8984(15) . ?
Al1 O30 1.669(8) . ?
Al1 C34 1.952(10) . ?
Al1 O30A 1.670(9) . ?
Al1 C34A 1.973(11) . ?
N1 C1 1.337(2) . ?
N1 C6 1.451(2) . ?
N3 C3 1.340(2) . ?
N3 C18 1.452(2) . ?
C1 C2 1.399(3) . ?
C1 C4 1.508(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.394(2) . ?
C3 C5 1.510(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.409(2) . ?
C6 C11 1.408(2) . ?
C7 C8 1.397(3) . ?
C7 C12 1.520(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C15 1.518(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.525(3) . ?
C12 C14 1.522(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 H15 1.0000 . ?
C15 C16 1.529(3) . ?
C15 C17 1.537(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.403(3) . ?
C18 C23 1.406(3) . ?
C19 C20 1.396(3) . ?
C19 C24 1.517(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(3) . ?
C23 C27 1.516(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.535(3) . ?
C24 C26 1.528(3) . ?
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 H27 1.0000 . ?
C27 C28 1.516(3) . ?
C27 C29 1.528(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 C31 1.393(13) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.521(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.483(18) . ?
C33 H33 0.9500 . ?
C33 C34 1.319(18) . ?
C34 H34 0.9500 . ?
O30A C31A 1.43(2) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.54(3) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.52(2) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.391(19) . ?
C34A H34A 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
N1 Al1 C34 118.8(4) . . ?
N1 Al1 C34A 115.8(4) . . ?
N3 Al1 N1 96.50(6) . . ?
N3 Al1 C34 114.2(4) . . ?
N3 Al1 C34A 115.0(5) . . ?
O30 Al1 N1 107.6(3) . . ?
O30 Al1 N3 115.5(3) . . ?
O30 Al1 C34 104.5(5) . . ?
O30A Al1 N1 110.4(4) . . ?
O30A Al1 N3 113.7(5) . . ?
O30A Al1 C34A 105.6(6) . . ?
C1 N1 Al1 122.14(12) . . ?
C1 N1 C6 120.26(14) . . ?
C6 N1 Al1 117.54(11) . . ?
C3 N3 Al1 122.48(12) . . ?
C3 N3 C18 118.92(15) . . ?
C18 N3 Al1 118.60(11) . . ?
N1 C1 C2 122.78(16) . . ?
N1 C1 C4 120.54(16) . . ?
C2 C1 C4 116.67(16) . . ?
C1 C2 H2 116.0 . . ?
C3 C2 C1 128.08(16) . . ?
C3 C2 H2 116.0 . . ?
N3 C3 C2 122.63(16) . . ?
N3 C3 C5 120.50(17) . . ?
C2 C3 C5 116.86(16) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 117.89(15) . . ?
C11 C6 N1 120.57(15) . . ?
C11 C6 C7 121.49(16) . . ?
C6 C7 C12 121.62(17) . . ?
C8 C7 C6 117.89(17) . . ?
C8 C7 C12 120.49(17) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.41(18) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.82(19) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.66(18) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 123.35(16) . . ?
C10 C11 C6 117.71(17) . . ?
C10 C11 C15 118.93(16) . . ?
C7 C12 H12 107.1 . . ?
C7 C12 C13 112.13(16) . . ?
C7 C12 C14 113.17(17) . . ?
C13 C12 H12 107.1 . . ?
C14 C12 H12 107.1 . . ?
C14 C12 C13 109.82(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.1 . . ?
C11 C15 C16 111.61(16) . . ?
C11 C15 C17 111.45(16) . . ?
C16 C15 H15 108.1 . . ?
C16 C15 C17 109.31(17) . . ?
C17 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 120.01(17) . . ?
C19 C18 C23 121.74(18) . . ?
C23 C18 N3 118.25(16) . . ?
C18 C19 C24 123.17(17) . . ?
C20 C19 C18 117.37(19) . . ?
C20 C19 C24 119.44(18) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 122.20(18) . . ?
C22 C23 C18 117.85(19) . . ?
C22 C23 C27 119.94(19) . . ?
C19 C24 H24 108.3 . . ?
C19 C24 C25 111.34(19) . . ?
C19 C24 C26 111.4(2) . . ?
C25 C24 H24 108.3 . . ?
C26 C24 H24 108.3 . . ?
C26 C24 C25 109.07(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.6 . . ?
C23 C27 C29 111.7(2) . . ?
C28 C27 C23 112.98(19) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 109.1(2) . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 O30 Al1 122.1(8) . . ?
O30 C31 H31A 108.7 . . ?
O30 C31 H31B 108.7 . . ?
O30 C31 C32 114.4(12) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.7(14) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C32 C33 H33 117.3 . . ?
C34 C33 C32 125.3(14) . . ?
C34 C33 H33 117.3 . . ?
Al1 C34 H34 121.9 . . ?
C33 C34 Al1 116.2(10) . . ?
C33 C34 H34 121.9 . . ?
C31A O30A Al1 121.5(11) . . ?
O30A C31A H31C 109.2 . . ?
O30A C31A H31D 109.2 . . ?
O30A C31A C32A 111.9(17) . . ?
H31C C31A H31D 107.9 . . ?
C32A C31A H31C 109.2 . . ?
C32A C31A H31D 109.2 . . ?
C31A C32A H32C 108.8 . . ?
C31A C32A H32D 108.8 . . ?
H32C C32A H32D 107.7 . . ?
C33A C32A C31A 113.9(19) . . ?
C33A C32A H32C 108.8 . . ?
C33A C32A H32D 108.8 . . ?
C32A C33A H33A 118.9 . . ?
C34A C33A C32A 122.2(16) . . ?
C34A C33A H33A 118.9 . . ?
Al1 C34A H34A 122.2 . . ?
C33A C34A Al1 115.6(11) . . ?
C33A C34A H34A 122.2 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.160
_oxdiff_exptl_absorpt_empirical_full_min 0.907
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END

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

data_7a
_database_code_depnum_ccdc_archive 'CCDC 1973117'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H45 Al N2 O'
_chemical_formula_sum            'C33 H45 Al N2 O'
_chemical_formula_weight         512.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C33H45AlN2O
_chemical_oxdiff_usercomment     TH399
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.8366(4)
_cell_length_b                   12.5839(4)
_cell_length_c                   15.8013(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3148.98(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5862
_cell_measurement_temperature    172.95(10)
_cell_measurement_theta_max      27.2730
_cell_measurement_theta_min      3.0260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 -5 0.1892
-5 0 3 0.2379
0 5 4 0.1952
5 0 3 0.1667
0 5 -2 0.2330
0 -4 5 0.2213
0 4 -5 0.2311
4 0 -5 0.2619
1 0 0 0.2032
0 0 1 0.2868
5 3 1 0.1931
5 5 -2 0.1956
3 3 -5 0.2207
0 -5 -3 0.2279
2 -3 -5 0.2630

_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.502
_exptl_crystal_size_min          0.439
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0008 0.0035 -4.9992 0.0868 -0.2100 0.1295
-4.9984 0.0003 2.9950 -0.0349 0.1256 0.2262
0.0017 4.9945 4.0030 -0.3264 0.0682 0.0187
5.0000 -0.0033 3.0017 -0.0602 0.1262 -0.2207
0.0001 4.9974 -1.9937 -0.2314 -0.1836 0.0132
0.0008 -3.9996 4.9931 0.1312 0.2896 -0.0074
-0.0008 3.9996 -4.9931 -0.1312 -0.2896 0.0074
3.9980 0.0010 -4.9945 0.0691 -0.2096 -0.1834
0.9998 -0.0004 0.0007 -0.0025 0.0001 -0.0447
0.0003 -0.0005 0.9994 -0.0158 0.0420 0.0009
4.9998 2.9956 1.0059 -0.1863 -0.0175 -0.2136
4.9993 4.9956 -1.9903 -0.2440 -0.1833 -0.2103
2.9986 2.9992 -4.9921 -0.0862 -0.2695 -0.1297
-0.0014 -4.9950 -3.0035 0.3106 -0.0262 -0.0178
1.9980 -2.9961 -4.9990 0.2320 -0.1499 -0.1030

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17258
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.272
_diffrn_reflns_theta_min         2.572
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  53.00   1.00    1.06    --  -13.33  77.00   0.00   92
  2  ω    -78.00  12.00   1.00    1.06    --  -13.33 -77.00-120.00   90
  3  ω     -2.00  82.00   1.00    1.06    --   14.43  57.00 150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0025334000
_diffrn_orient_matrix_UB_12      -0.0526299000
_diffrn_orient_matrix_UB_13      -0.0158766000
_diffrn_orient_matrix_UB_21      0.0000242000
_diffrn_orient_matrix_UB_22      -0.0199928000
_diffrn_orient_matrix_UB_23      0.0419817000
_diffrn_orient_matrix_UB_31      -0.0447013000
_diffrn_orient_matrix_UB_32      0.0030060000
_diffrn_orient_matrix_UB_33      0.0009341000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.805
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.777
_reflns_number_gt                5595
_reflns_number_total             6549
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 2181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         6549
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+0.2246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.36936(4) 0.70295(6) 0.53566(5) 0.02319(16) Uani 1 1 d . . . . .
H1 H 0.3197(17) 0.753(2) 0.6100(16) 0.035(7) Uiso 1 1 d . . . . .
O34 O 0.32955(13) 0.53791(17) 0.41190(13) 0.0472(5) Uani 1 1 d . . . . .
N1 N 0.40744(12) 0.80684(16) 0.45692(12) 0.0225(4) Uani 1 1 d . . . . .
N3 N 0.47780(12) 0.65274(16) 0.56818(12) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.48636(15) 0.8081(2) 0.42573(15) 0.0254(5) Uani 1 1 d . . . . .
C2 C 0.54984(14) 0.7423(2) 0.45503(16) 0.0274(6) Uani 1 1 d . . . . .
H2 H 0.600843 0.742971 0.423384 0.033 Uiso 1 1 calc R . . . .
C3 C 0.54856(15) 0.67463(19) 0.52545(16) 0.0254(5) Uani 1 1 d . . . . .
C4 C 0.50919(17) 0.8846(2) 0.35616(18) 0.0377(7) Uani 1 1 d . . . . .
H4A H 0.493335 0.854124 0.301345 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.570172 0.897822 0.357166 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.478943 0.951701 0.364675 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.63204(16) 0.6288(2) 0.55193(18) 0.0381(7) Uani 1 1 d . . . . .
H5A H 0.664549 0.682911 0.582449 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.663507 0.606224 0.501663 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.622541 0.567537 0.588969 0.057 Uiso 1 1 calc GR . . . .
C6 C 0.34969(15) 0.8911(2) 0.43325(15) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.34182(17) 0.9783(2) 0.48750(17) 0.0322(6) Uani 1 1 d . . . . .
C8 C 0.28679(18) 1.0592(2) 0.4654(2) 0.0414(7) Uani 1 1 d . . . . .
H8 H 0.281307 1.119346 0.501337 0.050 Uiso 1 1 calc R . . . .
C9 C 0.23985(19) 1.0538(3) 0.3921(2) 0.0485(8) Uani 1 1 d . . . . .
H9 H 0.202202 1.109852 0.378026 0.058 Uiso 1 1 calc R . . . .
C10 C 0.24731(19) 0.9676(3) 0.3392(2) 0.0448(8) Uani 1 1 d . . . . .
H10 H 0.214069 0.964317 0.289250 0.054 Uiso 1 1 calc R . . . .
C11 C 0.30300(16) 0.8845(2) 0.35778(16) 0.0330(6) Uani 1 1 d . . . . .
C12 C 0.3930(2) 0.9860(2) 0.56839(19) 0.0417(7) Uani 1 1 d . . . . .
H12 H 0.408098 0.912055 0.585883 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3451(3) 1.0364(3) 0.6408(2) 0.0629(10) Uani 1 1 d . . . . .
H13A H 0.332792 1.110771 0.627159 0.094 Uiso 1 1 calc GR . . . .
H13B H 0.379434 1.033177 0.692378 0.094 Uiso 1 1 calc GR . . . .
H13C H 0.292091 0.997920 0.649880 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.4762(2) 1.0462(3) 0.5518(3) 0.0765(13) Uani 1 1 d . . . . .
H14A H 0.507949 1.009997 0.507049 0.115 Uiso 1 1 calc GR . . . .
H14B H 0.509947 1.047701 0.603754 0.115 Uiso 1 1 calc GR . . . .
H14C H 0.463498 1.119062 0.534037 0.115 Uiso 1 1 calc GR . . . .
C15 C 0.31105(18) 0.7921(3) 0.29644(16) 0.0399(7) Uani 1 1 d . . . . .
H15 H 0.359673 0.747159 0.315091 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3291(2) 0.8307(4) 0.20580(18) 0.0687(11) Uani 1 1 d . . . . .
H16A H 0.280486 0.870988 0.184731 0.103 Uiso 1 1 calc GR . . . .
H16B H 0.339114 0.769306 0.169005 0.103 Uiso 1 1 calc GR . . . .
H16C H 0.379202 0.876432 0.205947 0.103 Uiso 1 1 calc GR . . . .
C17 C 0.2313(2) 0.7230(3) 0.2975(2) 0.0509(8) Uani 1 1 d . . . . .
H17A H 0.221484 0.696599 0.355005 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.238749 0.662743 0.258927 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.182767 0.765500 0.279237 0.076 Uiso 1 1 calc GR . . . .
C18 C 0.48389(15) 0.5899(2) 0.64516(16) 0.0256(5) Uani 1 1 d . . . . .
C19 C 0.47751(16) 0.4787(2) 0.64056(18) 0.0299(6) Uani 1 1 d . . . . .
C20 C 0.48216(19) 0.4217(2) 0.71574(19) 0.0407(7) Uani 1 1 d . . . . .
H20 H 0.477271 0.346433 0.714231 0.049 Uiso 1 1 calc R . . . .
C21 C 0.4937(2) 0.4716(3) 0.7922(2) 0.0484(8) Uani 1 1 d . . . . .
H21 H 0.497092 0.430958 0.842746 0.058 Uiso 1 1 calc R . . . .
C22 C 0.5002(2) 0.5805(3) 0.7955(2) 0.0492(8) Uani 1 1 d . . . . .
H22 H 0.508236 0.614258 0.848671 0.059 Uiso 1 1 calc R . . . .
C23 C 0.49529(17) 0.6422(2) 0.72280(17) 0.0372(6) Uani 1 1 d . . . . .
C24 C 0.46807(18) 0.4192(2) 0.55737(17) 0.0354(6) Uani 1 1 d . . . . .
H24 H 0.463656 0.472738 0.510841 0.043 Uiso 1 1 calc R . . . .
C25 C 0.3884(2) 0.3512(2) 0.5560(2) 0.0515(8) Uani 1 1 d . . . . .
H25A H 0.392990 0.295170 0.598874 0.077 Uiso 1 1 calc GR . . . .
H25B H 0.381840 0.318897 0.500003 0.077 Uiso 1 1 calc GR . . . .
H25C H 0.339252 0.395850 0.568412 0.077 Uiso 1 1 calc GR . . . .
C26 C 0.5457(2) 0.3489(2) 0.5398(2) 0.0483(7) Uani 1 1 d . . . . .
H26A H 0.596880 0.392534 0.541646 0.072 Uiso 1 1 calc GR . . . .
H26B H 0.540262 0.316384 0.483684 0.072 Uiso 1 1 calc GR . . . .
H26C H 0.549257 0.293000 0.582826 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.5027(2) 0.7622(3) 0.72967(19) 0.0497(8) Uani 1 1 d . . . . .
H27 H 0.495224 0.792435 0.671637 0.060 Uiso 1 1 calc R . . . .
C28 C 0.5910(3) 0.7947(3) 0.7612(3) 0.0851(13) Uani 1 1 d . . . . .
H28A H 0.600920 0.763867 0.817324 0.128 Uiso 1 1 calc GR . . . .
H28B H 0.594372 0.872333 0.764858 0.128 Uiso 1 1 calc GR . . . .
H28C H 0.633882 0.768611 0.721660 0.128 Uiso 1 1 calc GR . . . .
C29 C 0.4338(3) 0.8086(3) 0.7859(2) 0.0714(12) Uani 1 1 d . . . . .
H29A H 0.378410 0.786613 0.764567 0.107 Uiso 1 1 calc GR . . . .
H29B H 0.437650 0.886298 0.785305 0.107 Uiso 1 1 calc GR . . . .
H29C H 0.441160 0.782656 0.843891 0.107 Uiso 1 1 calc GR . . . .
C30 C 0.30014(16) 0.5919(2) 0.48305(17) 0.0335(6) Uani 1 1 d . . . . .
C31 C 0.22293(19) 0.5513(2) 0.5019(2) 0.0468(8) Uani 1 1 d . . . . .
H31 H 0.187945 0.573103 0.547593 0.056 Uiso 1 1 calc R . . . .
C32 C 0.2033(2) 0.4710(3) 0.4421(3) 0.0658(11) Uani 1 1 d . . . . .
H32 H 0.153286 0.429303 0.439822 0.079 Uiso 1 1 calc R . . . .
C33 C 0.2686(3) 0.4658(3) 0.3904(3) 0.0643(11) Uani 1 1 d . . . . .
H33 H 0.272729 0.418102 0.343979 0.077 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 H1 1.55(3) . ?
Al1 N1 1.903(2) . ?
Al1 N3 1.901(2) . ?
Al1 C30 1.961(3) . ?
O34 C30 1.394(3) . ?
O34 C33 1.367(4) . ?
N1 C1 1.343(3) . ?
N1 C6 1.449(3) . ?
N3 C3 1.337(3) . ?
N3 C18 1.454(3) . ?
C1 C2 1.383(3) . ?
C1 C4 1.506(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.401(4) . ?
C3 C5 1.502(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.398(4) . ?
C6 C11 1.406(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.517(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.378(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(4) . ?
C11 C15 1.519(4) . ?
C12 H12 1.0000 . ?
C12 C13 1.513(5) . ?
C12 C14 1.541(5) . ?
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 H15 1.0000 . ?
C15 C16 1.539(4) . ?
C15 C17 1.533(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.405(4) . ?
C18 C23 1.404(4) . ?
C19 C20 1.390(4) . ?
C19 C24 1.520(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.375(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 C27 1.518(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.524(4) . ?
C24 C26 1.539(4) . ?
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 H27 1.0000 . ?
C27 C28 1.540(5) . ?
C27 C29 1.523(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.358(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.419(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.321(6) . ?
C33 H33 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
N1 Al1 H1 112.4(10) . . ?
N1 Al1 C30 112.92(10) . . ?
N3 Al1 H1 112.9(10) . . ?
N3 Al1 N1 96.82(9) . . ?
N3 Al1 C30 112.51(10) . . ?
C30 Al1 H1 109.0(10) . . ?
C33 O34 C30 106.7(3) . . ?
C1 N1 Al1 122.86(17) . . ?
C1 N1 C6 118.9(2) . . ?
C6 N1 Al1 118.11(15) . . ?
C3 N3 Al1 123.53(16) . . ?
C3 N3 C18 118.6(2) . . ?
C18 N3 Al1 117.83(15) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 C4 119.9(2) . . ?
C2 C1 C4 116.9(2) . . ?
C1 C2 H2 115.9 . . ?
C1 C2 C3 128.3(2) . . ?
C3 C2 H2 115.9 . . ?
N3 C3 C2 122.6(2) . . ?
N3 C3 C5 121.2(2) . . ?
C2 C3 C5 116.2(2) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.2(2) . . ?
C7 C6 C11 121.3(2) . . ?
C11 C6 N1 120.5(2) . . ?
C6 C7 C12 121.3(2) . . ?
C8 C7 C6 118.6(3) . . ?
C8 C7 C12 120.1(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 122.8(2) . . ?
C10 C11 C6 117.7(3) . . ?
C10 C11 C15 119.4(3) . . ?
C7 C12 H12 107.5 . . ?
C7 C12 C14 110.2(3) . . ?
C13 C12 C7 113.3(3) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 110.6(3) . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C16 111.6(3) . . ?
C11 C15 C17 111.0(2) . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C17 C15 C16 110.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 119.6(2) . . ?
C23 C18 N3 119.0(2) . . ?
C23 C18 C19 121.5(2) . . ?
C18 C19 C24 122.9(2) . . ?
C20 C19 C18 117.8(3) . . ?
C20 C19 C24 119.3(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(3) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.6(2) . . ?
C22 C23 C18 117.9(3) . . ?
C22 C23 C27 119.5(3) . . ?
C19 C24 H24 108.1 . . ?
C19 C24 C25 111.7(2) . . ?
C19 C24 C26 111.1(2) . . ?
C25 C24 H24 108.1 . . ?
C25 C24 C26 109.6(2) . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C28 111.0(3) . . ?
C23 C27 C29 111.6(3) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 111.1(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O34 C30 Al1 120.17(19) . . ?
C31 C30 Al1 132.7(2) . . ?
C31 C30 O34 107.1(2) . . ?
C30 C31 H31 125.7 . . ?
C30 C31 C32 108.6(3) . . ?
C32 C31 H31 125.7 . . ?
C31 C32 H32 127.0 . . ?
C33 C32 C31 106.0(3) . . ?
C33 C32 H32 127.0 . . ?
O34 C33 H33 124.2 . . ?
C32 C33 O34 111.5(3) . . ?
C32 C33 H33 124.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C1 C2 -7.8(3) . . . . ?
Al1 N1 C1 C4 172.86(19) . . . . ?
Al1 N1 C6 C7 81.7(2) . . . . ?
Al1 N1 C6 C11 -98.2(2) . . . . ?
Al1 N3 C3 C2 3.9(3) . . . . ?
Al1 N3 C3 C5 -177.29(19) . . . . ?
Al1 N3 C18 C19 91.6(2) . . . . ?
Al1 N3 C18 C23 -87.8(2) . . . . ?
Al1 C30 C31 C32 -179.7(2) . . . . ?
O34 C30 C31 C32 -0.1(3) . . . . ?
N1 C1 C2 C3 -8.3(4) . . . . ?
N1 C6 C7 C8 180.0(2) . . . . ?
N1 C6 C7 C12 0.9(4) . . . . ?
N1 C6 C11 C10 179.0(2) . . . . ?
N1 C6 C11 C15 -1.3(4) . . . . ?
N3 C18 C19 C20 -178.9(2) . . . . ?
N3 C18 C19 C24 2.7(4) . . . . ?
N3 C18 C23 C22 179.5(3) . . . . ?
N3 C18 C23 C27 -0.8(4) . . . . ?
C1 N1 C6 C7 -95.2(3) . . . . ?
C1 N1 C6 C11 84.9(3) . . . . ?
C1 C2 C3 N3 10.5(4) . . . . ?
C1 C2 C3 C5 -168.4(3) . . . . ?
C3 N3 C18 C19 -90.2(3) . . . . ?
C3 N3 C18 C23 90.4(3) . . . . ?
C4 C1 C2 C3 171.0(3) . . . . ?
C6 N1 C1 C2 168.9(2) . . . . ?
C6 N1 C1 C4 -10.4(3) . . . . ?
C6 C7 C8 C9 0.7(4) . . . . ?
C6 C7 C12 C13 -143.6(3) . . . . ?
C6 C7 C12 C14 91.9(3) . . . . ?
C6 C11 C15 C16 -127.3(3) . . . . ?
C6 C11 C15 C17 109.6(3) . . . . ?
C7 C6 C11 C10 -0.9(4) . . . . ?
C7 C6 C11 C15 178.8(2) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C7 C12 C13 37.3(4) . . . . ?
C8 C7 C12 C14 -87.2(3) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C9 C10 C11 C6 1.4(4) . . . . ?
C9 C10 C11 C15 -178.3(3) . . . . ?
C10 C11 C15 C16 52.4(4) . . . . ?
C10 C11 C15 C17 -70.7(3) . . . . ?
C11 C6 C7 C8 -0.1(4) . . . . ?
C11 C6 C7 C12 -179.2(2) . . . . ?
C12 C7 C8 C9 179.8(3) . . . . ?
C18 N3 C3 C2 -174.2(2) . . . . ?
C18 N3 C3 C5 4.6(3) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C18 C19 C24 C25 -122.4(3) . . . . ?
C18 C19 C24 C26 114.8(3) . . . . ?
C18 C23 C27 C28 -114.9(3) . . . . ?
C18 C23 C27 C29 120.6(3) . . . . ?
C19 C18 C23 C22 0.0(4) . . . . ?
C19 C18 C23 C27 179.8(3) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C19 C24 C25 59.1(3) . . . . ?
C20 C19 C24 C26 -63.6(3) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C18 -0.4(5) . . . . ?
C21 C22 C23 C27 179.9(3) . . . . ?
C22 C23 C27 C28 64.8(4) . . . . ?
C22 C23 C27 C29 -59.7(4) . . . . ?
C23 C18 C19 C20 0.5(4) . . . . ?
C23 C18 C19 C24 -177.9(2) . . . . ?
C24 C19 C20 C21 177.7(3) . . . . ?
C30 O34 C33 C32 0.3(4) . . . . ?
C30 C31 C32 C33 0.3(4) . . . . ?
C31 C32 C33 O34 -0.4(4) . . . . ?
C33 O34 C30 Al1 179.6(2) . . . . ?
C33 O34 C30 C31 -0.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.074
_oxdiff_exptl_absorpt_empirical_full_min 0.929
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END

####################################################################### 
# 
# 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_5f
_database_code_depnum_ccdc_archive 'CCDC 1973128'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2019-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H49 Al N2 O'
_chemical_formula_sum            'C34 H49 Al N2 O'
_chemical_formula_weight         528.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H49 Al N2 O'
_chemical_oxdiff_usercomment     TH431
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3190(4)
_cell_length_b                   9.8459(3)
_cell_length_c                   23.1130(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.845(3)
_cell_angle_gamma                90
_cell_volume                     3219.79(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3141
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      28.2130
_cell_measurement_theta_min      2.6200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -5 0.0886
1 0 5 0.0886
-5 5 4 0.1558
5 -5 -4 0.1558
-2 0 5 0.0345
2 0 -5 0.0462
-3 0 5 0.0391
5 2 2 0.1181
-2 -5 -5 0.2040
5 -3 -2 0.1431
0 5 -1 0.1872

_exptl_crystal_size_max          0.417
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.081
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9995 -0.0007 -4.9968 -0.0338 -0.1668 -0.0053
0.9995 0.0007 4.9968 0.0338 0.1668 0.0053
-4.9956 4.9931 3.9940 0.0172 -0.0071 0.4444
4.9956 -4.9931 -3.9940 -0.0172 0.0071 -0.4444
-1.9983 -0.0000 4.9947 0.1308 0.0782 0.0782
1.9983 0.0000 -4.9947 -0.1308 -0.0782 -0.0782
-2.9976 -0.0003 4.9940 0.1631 0.0486 0.1025
4.9966 1.9989 2.0022 -0.2141 0.2150 0.0100
-1.9993 -4.9948 -4.9981 0.1959 -0.2272 -0.2802
4.9959 -2.9954 -1.9953 -0.0697 0.0744 -0.3129
0.0005 4.9938 -0.9986 -0.2105 0.0033 0.2933

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11110
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.300
_diffrn_reflns_theta_min         2.599
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  71.00   1.00   37.80    --   14.27 178.00  60.00   27
  2  ω     23.00  82.00   1.00   37.80    --   14.27  57.00 -90.00   59
  3  ω      3.00  86.00   1.00   37.80    --   14.27  19.00-120.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0323522000
_diffrn_orient_matrix_UB_12      -0.0395112000
_diffrn_orient_matrix_UB_13      0.0132362000
_diffrn_orient_matrix_UB_21      0.0295499000
_diffrn_orient_matrix_UB_22      0.0061595000
_diffrn_orient_matrix_UB_23      0.0274746000
_diffrn_orient_matrix_UB_31      -0.0243399000
_diffrn_orient_matrix_UB_32      0.0599138000
_diffrn_orient_matrix_UB_33      0.0059236000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4913
_reflns_number_total             6469
_reflns_odcompleteness_completeness 98.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+1.1696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30(H30),
 C31(H31)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.21885(3) 0.66144(5) 0.36028(2) 0.02072(13) Uani 1 1 d . . . . .
O35 O 0.28062(8) 0.51553(12) 0.37988(5) 0.0293(3) Uani 1 1 d . . . . .
N1 N 0.22153(10) 0.69606(15) 0.27954(6) 0.0238(3) Uani 1 1 d . . . . .
N3 N 0.28948(9) 0.81837(14) 0.38915(6) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.24817(12) 0.81463(18) 0.25893(7) 0.0268(4) Uani 1 1 d . . . . .
C2 C 0.28500(12) 0.92152(18) 0.29496(7) 0.0263(4) Uani 1 1 d . . . . .
H2 H 0.294435 1.002758 0.276158 0.032 Uiso 1 1 calc R . . . .
C3 C 0.30947(11) 0.92152(17) 0.35586(7) 0.0222(4) Uani 1 1 d . . . . .
C4 C 0.24073(16) 0.8378(2) 0.19369(8) 0.0439(5) Uani 1 1 d . . . . .
H4A H 0.285626 0.905719 0.186418 0.066 Uiso 1 1 calc GR . . . .
H4B H 0.178043 0.867983 0.178357 0.066 Uiso 1 1 calc GR . . . .
H4C H 0.253793 0.754519 0.174894 0.066 Uiso 1 1 calc GR . . . .
C5 C 0.36317(13) 1.04336(18) 0.38298(8) 0.0308(4) Uani 1 1 d . . . . .
H5A H 0.366096 1.040280 0.424734 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.331508 1.124920 0.368034 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.426092 1.042422 0.373434 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.19465(13) 0.58570(18) 0.23844(7) 0.0287(4) Uani 1 1 d . . . . .
C7 C 0.10038(14) 0.57465(19) 0.21073(8) 0.0341(4) Uani 1 1 d . . . . .
C8 C 0.07835(16) 0.4689(2) 0.17057(9) 0.0454(5) Uani 1 1 d . . . . .
H8 H 0.016606 0.459694 0.151475 0.054 Uiso 1 1 calc R . . . .
C9 C 0.14598(18) 0.3783(2) 0.15869(9) 0.0513(6) Uani 1 1 d . . . . .
H9 H 0.130046 0.309913 0.131204 0.062 Uiso 1 1 calc R . . . .
C10 C 0.23740(16) 0.3890(2) 0.18753(9) 0.0437(5) Uani 1 1 d . . . . .
H10 H 0.282346 0.326072 0.179784 0.052 Uiso 1 1 calc R . . . .
C11 C 0.26382(13) 0.49217(19) 0.22809(8) 0.0318(4) Uani 1 1 d . . . . .
C12 C 0.02227(14) 0.6691(2) 0.22233(9) 0.0430(5) Uani 1 1 d . . . . .
H12 H 0.049348 0.735368 0.251834 0.052 Uiso 1 1 calc R . . . .
C13 C -0.02078(19) 0.7475(3) 0.16700(11) 0.0704(8) Uani 1 1 d . . . . .
H13A H 0.028111 0.796773 0.151954 0.106 Uiso 1 1 calc GR . . . .
H13B H -0.067534 0.809935 0.176621 0.106 Uiso 1 1 calc GR . . . .
H13C H -0.049784 0.684612 0.137910 0.106 Uiso 1 1 calc GR . . . .
C14 C -0.05600(15) 0.5918(3) 0.24666(11) 0.0564(6) Uani 1 1 d . . . . .
H14A H -0.085012 0.528132 0.217917 0.085 Uiso 1 1 calc GR . . . .
H14B H -0.102690 0.654865 0.255840 0.085 Uiso 1 1 calc GR . . . .
H14C H -0.029362 0.543831 0.281486 0.085 Uiso 1 1 calc GR . . . .
C15 C 0.36556(13) 0.4994(2) 0.25897(8) 0.0344(4) Uani 1 1 d . . . . .
H15 H 0.367260 0.564095 0.291348 0.041 Uiso 1 1 calc R . . . .
C16 C 0.40030(19) 0.3642(2) 0.28516(12) 0.0643(7) Uani 1 1 d . . . . .
H16A H 0.356879 0.330818 0.309598 0.096 Uiso 1 1 calc GR . . . .
H16B H 0.461542 0.375727 0.308188 0.096 Uiso 1 1 calc GR . . . .
H16C H 0.404504 0.300294 0.254290 0.096 Uiso 1 1 calc GR . . . .
C17 C 0.43150(17) 0.5536(3) 0.21831(11) 0.0670(8) Uani 1 1 d . . . . .
H17A H 0.428115 0.495715 0.184614 0.101 Uiso 1 1 calc GR . . . .
H17B H 0.495166 0.555080 0.238710 0.101 Uiso 1 1 calc GR . . . .
H17C H 0.412654 0.643943 0.206027 0.101 Uiso 1 1 calc GR . . . .
C18 C 0.32983(11) 0.81438(16) 0.45062(7) 0.0208(3) Uani 1 1 d . . . . .
C19 C 0.42294(11) 0.76770(17) 0.46628(7) 0.0236(4) Uani 1 1 d . . . . .
C20 C 0.45642(13) 0.74985(18) 0.52572(8) 0.0303(4) Uani 1 1 d . . . . .
H20 H 0.517377 0.717076 0.537147 0.036 Uiso 1 1 calc R . . . .
C21 C 0.40121(14) 0.7797(2) 0.56786(8) 0.0356(4) Uani 1 1 d . . . . .
H21 H 0.424579 0.765609 0.607211 0.043 Uiso 1 1 calc R . . . .
C22 C 0.31136(13) 0.83039(19) 0.55167(8) 0.0328(4) Uani 1 1 d . . . . .
H22 H 0.275372 0.853082 0.580496 0.039 Uiso 1 1 calc R . . . .
C23 C 0.27335(11) 0.84836(18) 0.49310(7) 0.0250(4) Uani 1 1 d . . . . .
C24 C 0.48876(12) 0.73877(19) 0.42187(8) 0.0292(4) Uani 1 1 d . . . . .
H24 H 0.456359 0.765613 0.383094 0.035 Uiso 1 1 calc R . . . .
C25 C 0.51278(13) 0.5878(2) 0.41979(9) 0.0391(5) Uani 1 1 d . . . . .
H25A H 0.543855 0.559084 0.457578 0.059 Uiso 1 1 calc GR . . . .
H25B H 0.553871 0.573109 0.391248 0.059 Uiso 1 1 calc GR . . . .
H25C H 0.455715 0.536491 0.409224 0.059 Uiso 1 1 calc GR . . . .
C26 C 0.57940(13) 0.8226(2) 0.43554(10) 0.0445(5) Uani 1 1 d . . . . .
H26A H 0.563518 0.916848 0.438308 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.616837 0.810562 0.404849 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.614720 0.792961 0.472046 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.17475(12) 0.9085(2) 0.47733(8) 0.0321(4) Uani 1 1 d . . . . .
H27 H 0.152197 0.887310 0.436114 0.039 Uiso 1 1 calc R . . . .
C28 C 0.17799(14) 1.0633(2) 0.48363(10) 0.0451(5) Uani 1 1 d . . . . .
H28A H 0.200383 1.086919 0.523663 0.068 Uiso 1 1 calc GR . . . .
H28B H 0.115731 1.099849 0.472185 0.068 Uiso 1 1 calc GR . . . .
H28C H 0.219901 1.100268 0.458999 0.068 Uiso 1 1 calc GR . . . .
C29 C 0.10402(14) 0.8491(2) 0.51358(10) 0.0487(6) Uani 1 1 d . . . . .
H29A H 0.109955 0.751975 0.514726 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.041041 0.873403 0.496116 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.116604 0.884562 0.552693 0.073 Uiso 1 1 calc GR . . . .
C30 C 0.09172(12) 0.65341(19) 0.37954(8) 0.0287(4) Uani 1 1 d . . . . .
H30 H 0.049207 0.716421 0.360610 0.034 Uiso 1 1 calc R . . . .
C31 C 0.05724(12) 0.5694(2) 0.41639(8) 0.0354(5) Uani 1 1 d . . . . .
H31 H -0.007631 0.575216 0.416198 0.042 Uiso 1 1 calc R . . . .
C32 C 0.10766(13) 0.4667(2) 0.45811(9) 0.0396(5) Uani 1 1 d . . . . .
H32A H 0.087108 0.377453 0.443647 0.047 Uiso 1 1 calc R . . . .
H32B H 0.085388 0.478552 0.495360 0.047 Uiso 1 1 calc R . . . .
C33 C 0.21527(13) 0.4649(2) 0.47033(8) 0.0361(5) Uani 1 1 d . . . . .
H33A H 0.236960 0.556237 0.480915 0.043 Uiso 1 1 calc R . . . .
H33B H 0.234613 0.407372 0.504105 0.043 Uiso 1 1 calc R . . . .
C34 C 0.26568(13) 0.4162(2) 0.42074(8) 0.0348(4) Uani 1 1 d . . . . .
H34A H 0.326441 0.378719 0.437629 0.042 Uiso 1 1 calc R . . . .
H34B H 0.228927 0.343165 0.400261 0.042 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O35 1.7112(13) . ?
Al1 N1 1.9032(14) . ?
Al1 N3 1.9100(14) . ?
Al1 C30 1.9410(17) . ?
O35 C34 1.399(2) . ?
N1 C1 1.338(2) . ?
N1 C6 1.456(2) . ?
N3 C3 1.332(2) . ?
N3 C18 1.450(2) . ?
C1 C2 1.394(2) . ?
C1 C4 1.512(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(2) . ?
C3 C5 1.508(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.406(3) . ?
C6 C11 1.400(3) . ?
C7 C8 1.398(3) . ?
C7 C12 1.510(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(3) . ?
C11 C15 1.522(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.539(3) . ?
C12 C14 1.531(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.515(3) . ?
C15 C17 1.527(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.404(2) . ?
C18 C23 1.405(2) . ?
C19 C20 1.395(2) . ?
C19 C24 1.523(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.391(2) . ?
C23 C27 1.523(2) . ?
C24 H24 0.9800 . ?
C24 C25 1.528(3) . ?
C24 C26 1.529(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.532(3) . ?
C27 C29 1.527(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C31 1.335(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.503(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.523(3) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.523(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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
O35 Al1 N1 108.81(6) . . ?
O35 Al1 N3 111.24(6) . . ?
O35 Al1 C30 111.71(7) . . ?
N1 Al1 N3 96.21(6) . . ?
N1 Al1 C30 113.15(7) . . ?
N3 Al1 C30 114.69(7) . . ?
C34 O35 Al1 129.75(11) . . ?
C1 N1 Al1 123.72(12) . . ?
C1 N1 C6 118.68(14) . . ?
C6 N1 Al1 117.59(11) . . ?
C3 N3 Al1 124.37(11) . . ?
C3 N3 C18 119.89(13) . . ?
C18 N3 Al1 115.48(10) . . ?
N1 C1 C2 123.23(16) . . ?
N1 C1 C4 120.43(16) . . ?
C2 C1 C4 116.33(16) . . ?
C1 C2 H2 116.0 . . ?
C1 C2 C3 127.94(16) . . ?
C3 C2 H2 116.0 . . ?
N3 C3 C2 122.63(15) . . ?
N3 C3 C5 120.50(15) . . ?
C2 C3 C5 116.84(15) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.59(16) . . ?
C11 C6 N1 118.66(16) . . ?
C11 C6 C7 121.74(17) . . ?
C6 C7 C12 123.84(17) . . ?
C8 C7 C6 117.56(19) . . ?
C8 C7 C12 118.60(18) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.5(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 122.71(16) . . ?
C10 C11 C6 117.93(18) . . ?
C10 C11 C15 119.36(18) . . ?
C7 C12 H12 108.0 . . ?
C7 C12 C13 111.99(19) . . ?
C7 C12 C14 111.30(18) . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C14 C12 C13 109.40(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.3 . . ?
C11 C15 C17 111.43(17) . . ?
C16 C15 C11 112.21(18) . . ?
C16 C15 H15 107.3 . . ?
C16 C15 C17 110.9(2) . . ?
C17 C15 H15 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 118.76(14) . . ?
C19 C18 C23 121.56(15) . . ?
C23 C18 N3 119.54(14) . . ?
C18 C19 C24 123.28(15) . . ?
C20 C19 C18 117.66(15) . . ?
C20 C19 C24 119.05(15) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.46(17) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.94(17) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.34(16) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.51(15) . . ?
C22 C23 C18 117.96(16) . . ?
C22 C23 C27 119.49(15) . . ?
C19 C24 H24 108.1 . . ?
C19 C24 C25 111.64(15) . . ?
C19 C24 C26 110.68(16) . . ?
C25 C24 H24 108.1 . . ?
C25 C24 C26 110.08(15) . . ?
C26 C24 H24 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C28 110.53(16) . . ?
C23 C27 C29 112.87(17) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 110.00(16) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Al1 C30 H30 115.7 . . ?
C31 C30 Al1 128.55(14) . . ?
C31 C30 H30 115.7 . . ?
C30 C31 H31 115.2 . . ?
C30 C31 C32 129.62(16) . . ?
C32 C31 H31 115.2 . . ?
C31 C32 H32A 107.3 . . ?
C31 C32 H32B 107.3 . . ?
C31 C32 C33 119.95(16) . . ?
H32A C32 H32B 106.9 . . ?
C33 C32 H32A 107.3 . . ?
C33 C32 H32B 107.3 . . ?
C32 C33 H33A 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C34 C33 C32 116.55(16) . . ?
C34 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
O35 C34 C33 115.27(16) . . ?
O35 C34 H34A 108.5 . . ?
O35 C34 H34B 108.5 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
H34A C34 H34B 107.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O35 C34 C33 -26.2(2) . . . . ?
Al1 N1 C1 C2 6.0(2) . . . . ?
Al1 N1 C1 C4 -174.98(14) . . . . ?
Al1 N1 C6 C7 93.07(17) . . . . ?
Al1 N1 C6 C11 -86.24(17) . . . . ?
Al1 N3 C3 C2 -3.9(2) . . . . ?
Al1 N3 C3 C5 178.05(12) . . . . ?
Al1 N3 C18 C19 93.55(15) . . . . ?
Al1 N3 C18 C23 -82.24(16) . . . . ?
Al1 C30 C31 C32 7.0(3) . . . . ?
N1 Al1 O35 C34 -146.83(15) . . . . ?
N1 C1 C2 C3 7.1(3) . . . . ?
N1 C6 C7 C8 178.53(16) . . . . ?
N1 C6 C7 C12 -2.1(3) . . . . ?
N1 C6 C11 C10 -178.49(15) . . . . ?
N1 C6 C11 C15 1.3(2) . . . . ?
N3 Al1 O35 C34 108.39(15) . . . . ?
N3 C18 C19 C20 -172.72(15) . . . . ?
N3 C18 C19 C24 8.5(2) . . . . ?
N3 C18 C23 C22 173.68(15) . . . . ?
N3 C18 C23 C27 -8.7(2) . . . . ?
C1 N1 C6 C7 -88.1(2) . . . . ?
C1 N1 C6 C11 92.6(2) . . . . ?
C1 C2 C3 N3 -8.2(3) . . . . ?
C1 C2 C3 C5 169.88(17) . . . . ?
C3 N3 C18 C19 -80.84(19) . . . . ?
C3 N3 C18 C23 103.37(17) . . . . ?
C4 C1 C2 C3 -171.95(17) . . . . ?
C6 N1 C1 C2 -172.75(16) . . . . ?
C6 N1 C1 C4 6.3(2) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C12 C13 118.3(2) . . . . ?
C6 C7 C12 C14 -118.9(2) . . . . ?
C6 C11 C15 C16 130.3(2) . . . . ?
C6 C11 C15 C17 -104.7(2) . . . . ?
C7 C6 C11 C10 2.2(3) . . . . ?
C7 C6 C11 C15 -178.02(16) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C8 C7 C12 C13 -62.3(2) . . . . ?
C8 C7 C12 C14 60.5(2) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C9 C10 C11 C6 -0.4(3) . . . . ?
C9 C10 C11 C15 179.80(18) . . . . ?
C10 C11 C15 C16 -50.0(2) . . . . ?
C10 C11 C15 C17 75.1(2) . . . . ?
C11 C6 C7 C8 -2.2(3) . . . . ?
C11 C6 C7 C12 177.22(17) . . . . ?
C12 C7 C8 C9 -179.07(19) . . . . ?
C18 N3 C3 C2 169.98(15) . . . . ?
C18 N3 C3 C5 -8.1(2) . . . . ?
C18 C19 C20 C21 -1.4(3) . . . . ?
C18 C19 C24 C25 -114.11(19) . . . . ?
C18 C19 C24 C26 122.90(18) . . . . ?
C18 C23 C27 C28 -97.5(2) . . . . ?
C18 C23 C27 C29 138.86(18) . . . . ?
C19 C18 C23 C22 -2.0(3) . . . . ?
C19 C18 C23 C27 175.61(16) . . . . ?
C19 C20 C21 C22 -1.1(3) . . . . ?
C20 C19 C24 C25 67.2(2) . . . . ?
C20 C19 C24 C26 -55.8(2) . . . . ?
C20 C21 C22 C23 2.1(3) . . . . ?
C21 C22 C23 C18 -0.6(3) . . . . ?
C21 C22 C23 C27 -178.29(17) . . . . ?
C22 C23 C27 C28 80.1(2) . . . . ?
C22 C23 C27 C29 -43.6(2) . . . . ?
C23 C18 C19 C20 3.0(2) . . . . ?
C23 C18 C19 C24 -175.78(16) . . . . ?
C24 C19 C20 C21 177.37(17) . . . . ?
C30 Al1 O35 C34 -21.19(17) . . . . ?
C30 C31 C32 C33 10.8(3) . . . . ?
C31 C32 C33 C34 -70.6(3) . . . . ?
C32 C33 C34 O35 85.1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.870
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END


####################################################################### 
# 
# 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_6g
_database_code_depnum_ccdc_archive 'CCDC 1973115'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 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         'C33 H44 Al N3 O'
_chemical_formula_sum            'C33 H44 Al N3 O'
_chemical_formula_weight         525.69

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

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

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

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

_cell_length_a                   9.1792(4)
_cell_length_b                   12.3312(10)
_cell_length_c                   13.4571(8)
_cell_angle_alpha                100.221(6)
_cell_angle_beta                 91.945(4)
_cell_angle_gamma                91.094(5)
_cell_volume                     1497.69(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2220
_cell_measurement_theta_min      2.8460
_cell_measurement_theta_max      27.8580

_exptl_crystal_description       plates
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.559
_exptl_crystal_size_mid          0.285
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            8737
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.471
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.801
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.801
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5946
_reflns_number_gt                4398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_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)+(0.0480P)²+0.6751P] 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         5946
_refine_ls_number_parameters     376
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.026
_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 0.66063(7) 0.33996(5) 0.66226(5) 0.02515(17) Uani 1 1 d . . . . .
N1 N 0.46319(18) 0.30763(15) 0.68444(12) 0.0255(4) Uani 1 1 d . . . . .
C1 C 0.3590(2) 0.29591(18) 0.61123(16) 0.0281(5) Uani 1 1 d . . . . .
C2 C 0.3902(2) 0.29222(19) 0.51001(16) 0.0300(5) Uani 1 1 d . . . . .
H2A H 0.310225 0.300619 0.465597 0.036 Uiso 1 1 calc R U . . .
C3 C 0.5261(2) 0.27755(18) 0.46679(16) 0.0268(5) Uani 1 1 d . . . . .
N3 N 0.65102(17) 0.28319(14) 0.52225(12) 0.0241(4) Uani 1 1 d . . . . .
C4 C 0.2022(2) 0.2805(2) 0.63638(17) 0.0376(6) Uani 1 1 d . . . . .
H4A H 0.189550 0.209919 0.659330 0.056 Uiso 1 1 calc R U . . .
H4B H 0.139376 0.280899 0.576097 0.056 Uiso 1 1 calc R U . . .
H4C H 0.175645 0.340653 0.690071 0.056 Uiso 1 1 calc R U . . .
C5 C 0.5295(2) 0.2489(2) 0.35325(16) 0.0358(6) Uani 1 1 d . . . . .
H5A H 0.603920 0.294835 0.329025 0.054 Uiso 1 1 calc R U . . .
H5B H 0.433907 0.262145 0.323607 0.054 Uiso 1 1 calc R U . . .
H5C H 0.552819 0.170997 0.333315 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4230(2) 0.29492(18) 0.78547(15) 0.0256(5) Uani 1 1 d . . . . .
C7 C 0.4237(3) 0.19034(19) 0.81052(17) 0.0344(5) Uani 1 1 d . . . . .
C8 C 0.3892(3) 0.1796(2) 0.90849(18) 0.0370(6) Uani 1 1 d . . . . .
H8A H 0.387775 0.108292 0.925982 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3570(2) 0.2695(2) 0.98117(17) 0.0316(5) Uani 1 1 d . . . . .
C10 C 0.3566(2) 0.37226(19) 0.95381(16) 0.0294(5) Uani 1 1 d . . . . .
H10A H 0.333677 0.434491 1.002705 0.035 Uiso 1 1 calc R U . . .
C11 C 0.3889(2) 0.38754(18) 0.85652(16) 0.0277(5) Uani 1 1 d . . . . .
C12 C 0.4626(4) 0.0895(2) 0.7360(2) 0.0601(9) Uani 1 1 d . . . . .
H12A H 0.568007 0.090317 0.726492 0.090 Uiso 1 1 calc R U . . .
H12B H 0.410830 0.089749 0.671150 0.090 Uiso 1 1 calc R U . . .
H12C H 0.434373 0.023085 0.761957 0.090 Uiso 1 1 calc R U . . .
C13 C 0.3231(3) 0.2533(2) 1.08682(18) 0.0419(6) Uani 1 1 d . . . . .
H13A H 0.338932 0.323156 1.133903 0.063 Uiso 1 1 calc R U . . .
H13B H 0.387235 0.197656 1.106929 0.063 Uiso 1 1 calc R U . . .
H13C H 0.221225 0.228498 1.088099 0.063 Uiso 1 1 calc R U . . .
C14 C 0.3830(3) 0.5003(2) 0.82912(18) 0.0389(6) Uani 1 1 d . . . . .
H14A H 0.297670 0.504059 0.784222 0.058 Uiso 1 1 calc R U . . .
H14B H 0.471762 0.514841 0.794620 0.058 Uiso 1 1 calc R U . . .
H14C H 0.375893 0.555670 0.890649 0.058 Uiso 1 1 calc R U . . .
C15 C 0.7814(2) 0.24569(18) 0.47042(15) 0.0252(5) Uani 1 1 d . . . . .
C16 C 0.8688(2) 0.31884(19) 0.42826(16) 0.0296(5) Uani 1 1 d . . . . .
C17 C 0.9885(2) 0.2760(2) 0.37488(17) 0.0333(5) Uani 1 1 d . . . . .
H17A H 1.048765 0.324506 0.345790 0.040 Uiso 1 1 calc R U . . .
C18 C 1.0231(2) 0.1662(2) 0.36247(16) 0.0334(5) Uani 1 1 d . . . . .
C19 C 0.9360(2) 0.0964(2) 0.40747(17) 0.0321(5) Uani 1 1 d . . . . .
H19A H 0.959294 0.020768 0.400624 0.039 Uiso 1 1 calc R U . . .
C20 C 0.8160(2) 0.13454(19) 0.46213(16) 0.0272(5) Uani 1 1 d . . . . .
C21 C 0.8316(3) 0.4380(2) 0.43679(19) 0.0407(6) Uani 1 1 d . . . . .
H21A H 0.902886 0.475306 0.400961 0.061 Uiso 1 1 calc R U . . .
H21B H 0.833833 0.472919 0.508185 0.061 Uiso 1 1 calc R U . . .
H21C H 0.733897 0.443616 0.406797 0.061 Uiso 1 1 calc R U . . .
C22 C 1.1497(3) 0.1210(2) 0.3007(2) 0.0481(7) Uani 1 1 d . . . . .
H22A H 1.230447 0.107192 0.346016 0.072 Uiso 1 1 calc R U . . .
H22B H 1.181696 0.174564 0.259699 0.072 Uiso 1 1 calc R U . . .
H22C H 1.119275 0.051847 0.256336 0.072 Uiso 1 1 calc R U . . .
C23 C 0.7242(2) 0.05700(19) 0.51068(18) 0.0355(5) Uani 1 1 d . . . . .
H23A H 0.758434 -0.018324 0.491362 0.053 Uiso 1 1 calc R U . . .
H23B H 0.622025 0.059994 0.487858 0.053 Uiso 1 1 calc R U . . .
H23C H 0.732435 0.079012 0.584328 0.053 Uiso 1 1 calc R U . . .
O31 O 0.77742(15) 0.26343(12) 0.72723(11) 0.0295(4) Uani 1 1 d . . . . .
C32 C 0.8880(2) 0.3063(2) 0.79178(16) 0.0292(5) Uani 1 1 d . . . . .
C33 C 0.9252(2) 0.4141(2) 0.81211(17) 0.0336(5) Uani 1 1 d . . . . .
H33A H 1.005596 0.435417 0.858212 0.040 Uiso 1 1 calc R U . . .
C34 C 0.8545(2) 0.50061(19) 0.77051(17) 0.0342(5) Uani 1 1 d . . . . .
H34A H 0.893127 0.573417 0.791356 0.041 Uiso 1 1 calc R U . . .
C35 C 0.7383(2) 0.48745(19) 0.70465(17) 0.0334(5) Uani 1 1 d . . . . .
H35A H 0.696978 0.548287 0.680409 0.040 Uiso 1 1 calc R U . . .
C36 C 0.9681(2) 0.2224(2) 0.83944(18) 0.0365(6) Uani 1 1 d D . . . .
H36A H 0.973886 0.154541 0.788031 0.044 Uiso 0.554(3) 1 calc R U P A -1
H36B H 1.069148 0.250753 0.856577 0.044 Uiso 0.554(3) 1 calc R U P A -1
H36C H 1.057366 0.257479 0.875619 0.044 Uiso 0.446(3) 1 calc R U P A -2
H36D H 0.998387 0.162283 0.785742 0.044 Uiso 0.446(3) 1 calc R U P A -2
N37 N 0.9095(6) 0.1924(5) 0.9280(4) 0.0320(13) Uani 0.554(3) 1 d D U P A -1
C38 C 0.9114(5) 0.2835(4) 1.0127(3) 0.0340(10) Uani 0.554(3) 1 d D U P A -1
H38A H 0.839039 0.338197 0.999451 0.041 Uiso 0.554(3) 1 calc R U P A -1
H38B H 1.008992 0.320289 1.020765 0.041 Uiso 0.554(3) 1 calc R U P A -1
C39 C 0.8759(5) 0.2423(5) 1.1089(3) 0.0515(14) Uani 0.554(3) 1 d D . P A -1
H39A H 0.874324 0.305359 1.165745 0.062 Uiso 0.554(3) 1 calc R U P A -1
H39B H 0.952168 0.191644 1.124839 0.062 Uiso 0.554(3) 1 calc R U P A -1
C40 C 0.7284(6) 0.1824(6) 1.0963(5) 0.0580(18) Uani 0.554(3) 1 d D U P A -1
H40C H 0.711435 0.148468 1.156428 0.070 Uiso 0.554(3) 1 calc R U P A -1
H40D H 0.650722 0.236000 1.091410 0.070 Uiso 0.554(3) 1 calc R U P A -1
C41 C 0.7207(5) 0.0949(4) 1.0037(4) 0.0492(14) Uani 0.554(3) 1 d D . P A -1
H41A H 0.620280 0.063216 0.992820 0.059 Uiso 0.554(3) 1 calc R U P A -1
H41B H 0.787192 0.034910 1.013090 0.059 Uiso 0.554(3) 1 calc R U P A -1
C42 C 0.7636(5) 0.1427(4) 0.9116(3) 0.0392(11) Uani 0.554(3) 1 d D . P A -1
H42A H 0.761069 0.083521 0.851249 0.047 Uiso 0.554(3) 1 calc R U P A -1
H42B H 0.693049 0.199030 0.899287 0.047 Uiso 0.554(3) 1 calc R U P A -1
N37' N 0.8761(9) 0.1739(6) 0.9128(5) 0.034(2) Uiso 0.446(3) 1 d D U P A -2
C38' C 0.8343(8) 0.2556(6) 0.9982(5) 0.0502(18) Uiso 0.446(3) 1 d D U P A -2
H38C H 0.776549 0.312524 0.972628 0.060 Uiso 0.446(3) 1 calc R U P A -2
H38D H 0.923613 0.292257 1.032989 0.060 Uiso 0.446(3) 1 calc R U P A -2
C39' C 0.7460(10) 0.2082(7) 1.0743(7) 0.058(3) Uiso 0.446(3) 1 d D U P A -2
H39C H 0.732017 0.266377 1.133862 0.070 Uiso 0.446(3) 1 calc R U P A -2
H39D H 0.648640 0.183870 1.043649 0.070 Uiso 0.446(3) 1 calc R U P A -2
C40' C 0.8196(6) 0.1122(5) 1.1079(4) 0.0456(16) Uiso 0.446(3) 1 d D . P A -2
H40A H 0.752002 0.075388 1.147954 0.055 Uiso 0.446(3) 1 calc R U P A -2
H40B H 0.906679 0.138880 1.151494 0.055 Uiso 0.446(3) 1 calc R U P A -2
C41' C 0.8645(6) 0.0310(5) 1.0174(4) 0.0480(16) Uiso 0.446(3) 1 d D . P A -2
H41C H 0.776497 -0.003978 0.979420 0.058 Uiso 0.446(3) 1 calc R U P A -2
H41D H 0.922202 -0.027629 1.040216 0.058 Uiso 0.446(3) 1 calc R U P A -2
C42' C 0.9542(5) 0.0880(4) 0.9490(4) 0.0361(13) Uiso 0.446(3) 1 d D . P A -2
H42C H 1.044291 0.119862 0.986379 0.043 Uiso 0.446(3) 1 calc R U P A -2
H42D H 0.983189 0.032979 0.890588 0.043 Uiso 0.446(3) 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 O31 1.7528(15) . ?
Al1 N3 1.8885(18) . ?
Al1 N1 1.8931(17) . ?
Al1 C35 1.923(2) . ?
N1 C1 1.337(3) . ?
N1 C6 1.455(3) . ?
C1 C2 1.395(3) . ?
C1 C4 1.505(3) . ?
C2 C3 1.395(3) . ?
C3 N3 1.341(3) . ?
C3 C5 1.508(3) . ?
N3 C15 1.448(3) . ?
C6 C7 1.390(3) . ?
C6 C11 1.401(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.509(3) . ?
C8 C9 1.385(3) . ?
C9 C10 1.381(3) . ?
C9 C13 1.512(3) . ?
C10 C11 1.396(3) . ?
C11 C14 1.502(3) . ?
C15 C20 1.399(3) . ?
C15 C16 1.402(3) . ?
C16 C17 1.394(3) . ?
C16 C21 1.500(3) . ?
C17 C18 1.380(3) . ?
C18 C19 1.392(3) . ?
C18 C22 1.509(3) . ?
C19 C20 1.389(3) . ?
C20 C23 1.510(3) . ?
O31 C32 1.349(3) . ?
C32 C33 1.344(3) . ?
C32 C36 1.502(3) . ?
C33 C34 1.445(3) . ?
C34 C35 1.351(3) . ?
C36 N37 1.428(5) . ?
C36 N37' 1.514(7) . ?
N37 C38 1.451(6) . ?
N37 C42 1.456(7) . ?
C38 C39 1.515(5) . ?
C39 C40 1.520(7) . ?
C40 C41 1.496(7) . ?
C41 C42 1.524(6) . ?
N37' C42' 1.437(9) . ?
N37' C38' 1.455(9) . ?
C38' C39' 1.515(8) . ?
C39' C40' 1.504(9) . ?
C40' C41' 1.508(7) . ?
C41' C42' 1.509(7) . ?

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
O31 Al1 N3 111.33(8) . . ?
O31 Al1 N1 110.75(8) . . ?
N3 Al1 N1 95.77(8) . . ?
O31 Al1 C35 102.10(9) . . ?
N3 Al1 C35 117.42(9) . . ?
N1 Al1 C35 119.77(9) . . ?
C1 N1 C6 118.52(17) . . ?
C1 N1 Al1 122.84(14) . . ?
C6 N1 Al1 118.64(13) . . ?
N1 C1 C2 122.30(19) . . ?
N1 C1 C4 119.85(19) . . ?
C2 C1 C4 117.79(19) . . ?
C1 C2 C3 127.17(19) . . ?
N3 C3 C2 122.61(19) . . ?
N3 C3 C5 119.55(18) . . ?
C2 C3 C5 117.78(18) . . ?
C3 N3 C15 117.47(17) . . ?
C3 N3 Al1 122.19(14) . . ?
C15 N3 Al1 120.33(13) . . ?
C7 C6 C11 121.12(19) . . ?
C7 C6 N1 118.78(19) . . ?
C11 C6 N1 120.07(19) . . ?
C6 C7 C8 118.3(2) . . ?
C6 C7 C12 122.2(2) . . ?
C8 C7 C12 119.5(2) . . ?
C9 C8 C7 122.2(2) . . ?
C10 C9 C8 118.1(2) . . ?
C10 C9 C13 121.9(2) . . ?
C8 C9 C13 120.0(2) . . ?
C9 C10 C11 122.0(2) . . ?
C10 C11 C6 118.2(2) . . ?
C10 C11 C14 120.3(2) . . ?
C6 C11 C14 121.46(19) . . ?
C20 C15 C16 121.16(19) . . ?
C20 C15 N3 118.24(18) . . ?
C16 C15 N3 120.6(2) . . ?
C17 C16 C15 117.6(2) . . ?
C17 C16 C21 121.2(2) . . ?
C15 C16 C21 121.2(2) . . ?
C18 C17 C16 122.8(2) . . ?
C17 C18 C19 118.1(2) . . ?
C17 C18 C22 121.7(2) . . ?
C19 C18 C22 120.2(2) . . ?
C20 C19 C18 121.7(2) . . ?
C19 C20 C15 118.7(2) . . ?
C19 C20 C23 120.5(2) . . ?
C15 C20 C23 120.89(19) . . ?
C32 O31 Al1 125.04(14) . . ?
C33 C32 O31 123.8(2) . . ?
C33 C32 C36 122.2(2) . . ?
O31 C32 C36 114.0(2) . . ?
C32 C33 C34 126.2(2) . . ?
C35 C34 C33 126.0(2) . . ?
C34 C35 Al1 116.94(17) . . ?
N37 C36 C32 117.5(3) . . ?
C32 C36 N37' 112.4(3) . . ?
C36 N37 C38 112.8(4) . . ?
C36 N37 C42 113.6(4) . . ?
C38 N37 C42 109.8(4) . . ?
N37 C38 C39 110.3(4) . . ?
C38 C39 C40 110.1(4) . . ?
C41 C40 C39 111.2(4) . . ?
C40 C41 C42 110.4(4) . . ?
N37 C42 C41 110.0(4) . . ?
C42' N37' C38' 109.5(6) . . ?
C42' N37' C36 109.5(5) . . ?
C38' N37' C36 113.0(6) . . ?
N37' C38' C39' 113.8(6) . . ?
C40' C39' C38' 111.8(6) . . ?
C39' C40' C41' 110.1(5) . . ?
C40' C41' C42' 110.7(5) . . ?
N37' C42' C41' 112.2(5) . . ?

_refine_diff_density_max         0.267
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 1973127'
_audit_update_record             
;
2019-12-19 deposited with the CCDC.	2020-07-16 downloaded from the CCDC.
;
_audit_creation_date             2018-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H47 Al N2 O'
_chemical_formula_sum            'C34 H47 Al N2 O'
_chemical_formula_weight         526.71
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H47AlN2O
_chemical_oxdiff_usercomment     TH341
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.620(4)
_cell_length_b                   8.9532(3)
_cell_length_c                   32.557(7)
_cell_angle_alpha                90
_cell_angle_beta                 144.73(5)
_cell_angle_gamma                90
_cell_volume                     3134(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2685
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      72.8450
_cell_measurement_theta_min      4.0930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0220
-3 5 3 0.0684
0 0 1 0.0088
-1 0 2 0.0545
4 -5 -4 0.0489
5 0 -6 0.0719

_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0007 0.0004 -1.0004 -0.0722 -0.0046 -0.0384
-2.9940 4.9985 2.9904 -0.0261 0.8568 -0.2793
-0.0007 -0.0004 1.0004 0.0722 0.0046 0.0384
-1.0001 0.0000 1.9990 0.0061 0.0455 0.0832
3.9934 -4.9989 -3.9889 0.0922 -0.8978 0.2345
4.9975 -0.0015 -5.9933 0.2583 -0.2093 -0.2627

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            9853
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.865
_diffrn_reflns_theta_min         4.111
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  28.00   1.00   10.06    --  -41.98  38.00 120.00   91
  2  ω   -110.00 -22.00   1.00   10.06    --  -41.98 -38.00 -60.00   88
  3  ω     38.00 131.00   1.00   85.77    --  106.38 -61.00   0.00   93
  4  ω    109.00 178.00   1.00   85.77    --  106.38  45.00  30.00   69
  5  ω     89.00 174.00   1.00   85.77    --  106.38  77.00 120.00   85
  6  ω     33.00 121.00   1.00   85.77    --  106.38-125.00 -90.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1384201000
_diffrn_orient_matrix_UB_12      0.0344325000
_diffrn_orient_matrix_UB_13      0.0723063000
_diffrn_orient_matrix_UB_21      -0.0363056000
_diffrn_orient_matrix_UB_22      0.1469133000
_diffrn_orient_matrix_UB_23      0.0046049000
_diffrn_orient_matrix_UB_31      -0.0066121000
_diffrn_orient_matrix_UB_32      -0.0827757000
_diffrn_orient_matrix_UB_33      0.0383324000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3885
_reflns_number_total             6043
_reflns_odcompleteness_completeness 98.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1196
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O30) = Uanis(O30A)
Uanis(C31) = Uanis(C31A)
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
Uanis(C34) = Uanis(C34A)
Uanis(C35) = Uanis(C35A)
3. Others
 Sof(O30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=
 Sof(C34A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(O30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33)=Sof(C34)=
 Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31),
 C32(H32), C33(H33), C31A(H31A), C32A(H32A), C33A(H33A)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C35(H35A,H35B,H35C),
 C35A(H35D,H35E,H35F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.33931(7) 0.43831(7) 0.28846(3) 0.03498(16) Uani 1 1 d . . . . .
N1 N 0.32170(16) 0.64223(18) 0.29378(9) 0.0264(3) Uani 1 1 d . . . . .
N3 N 0.23424(15) 0.44042(19) 0.19232(8) 0.0258(3) Uani 1 1 d . . . . .
C1 C 0.30455(19) 0.7433(2) 0.25597(11) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.2675(2) 0.7037(2) 0.19900(11) 0.0290(4) Uani 1 1 d . . . . .
H2 H 0.271849 0.780445 0.180933 0.035 Uiso 1 1 calc R . . . .
C3 C 0.22487(19) 0.5651(2) 0.16540(10) 0.0276(4) Uani 1 1 d . . . . .
C4 C 0.3255(2) 0.9063(2) 0.27430(12) 0.0361(5) Uani 1 1 d . . . . .
H4A H 0.283153 0.934038 0.280064 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.292183 0.965808 0.236000 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.414865 0.925388 0.318800 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.1661(2) 0.5624(3) 0.09605(12) 0.0377(5) Uani 1 1 d . . . . .
H5A H 0.230825 0.548910 0.105378 0.057 Uiso 1 1 calc GR . . . .
H5B H 0.122558 0.656848 0.070841 0.057 Uiso 1 1 calc GR . . . .
H5C H 0.106744 0.479518 0.066746 0.057 Uiso 1 1 calc GR . . . .
C6 C 0.3288(2) 0.6965(2) 0.33916(11) 0.0275(4) Uani 1 1 d . . . . .
C7 C 0.2170(2) 0.7364(2) 0.30679(12) 0.0330(4) Uani 1 1 d . . . . .
C8 C 0.2249(2) 0.7968(3) 0.34975(14) 0.0448(6) Uani 1 1 d . . . . .
H8 H 0.150910 0.826150 0.328975 0.054 Uiso 1 1 calc R . . . .
C9 C 0.3381(3) 0.8149(3) 0.42198(14) 0.0499(6) Uani 1 1 d . . . . .
H9 H 0.341671 0.858055 0.450295 0.060 Uiso 1 1 calc R . . . .
C10 C 0.4456(2) 0.7704(3) 0.45288(12) 0.0441(6) Uani 1 1 d . . . . .
H10 H 0.522823 0.781159 0.502804 0.053 Uiso 1 1 calc R . . . .
C11 C 0.4442(2) 0.7098(2) 0.41266(11) 0.0330(4) Uani 1 1 d . . . . .
C12 C 0.0898(2) 0.7158(3) 0.22797(12) 0.0366(5) Uani 1 1 d . . . . .
H12 H 0.101912 0.664732 0.206580 0.044 Uiso 1 1 calc R . . . .
C13 C 0.0250(3) 0.8649(3) 0.18959(15) 0.0595(7) Uani 1 1 d . . . . .
H13A H 0.012280 0.917485 0.209704 0.089 Uiso 1 1 calc GR . . . .
H13B H -0.055600 0.846750 0.138826 0.089 Uiso 1 1 calc GR . . . .
H13C H 0.076878 0.926130 0.195647 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.0068(3) 0.6166(4) 0.21556(16) 0.0565(7) Uani 1 1 d . . . . .
H14A H 0.048178 0.520649 0.239641 0.085 Uiso 1 1 calc GR . . . .
H14B H -0.072367 0.599715 0.164421 0.085 Uiso 1 1 calc GR . . . .
H14C H -0.008883 0.665758 0.234645 0.085 Uiso 1 1 calc GR . . . .
C15 C 0.5659(2) 0.6640(3) 0.44971(12) 0.0388(5) Uani 1 1 d . . . . .
H15 H 0.546089 0.618122 0.413244 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6331(3) 0.5470(3) 0.50672(15) 0.0553(7) Uani 1 1 d . . . . .
H16A H 0.659675 0.591471 0.545205 0.083 Uiso 1 1 calc GR . . . .
H16B H 0.706050 0.510834 0.525751 0.083 Uiso 1 1 calc GR . . . .
H16C H 0.576769 0.463245 0.485924 0.083 Uiso 1 1 calc GR . . . .
C17 C 0.6504(3) 0.7979(3) 0.48152(16) 0.0554(7) Uani 1 1 d . . . . .
H17A H 0.606321 0.871804 0.444154 0.083 Uiso 1 1 calc GR . . . .
H17B H 0.725475 0.765016 0.502065 0.083 Uiso 1 1 calc GR . . . .
H17C H 0.673838 0.842996 0.518765 0.083 Uiso 1 1 calc GR . . . .
C18 C 0.17671(19) 0.3033(2) 0.15165(10) 0.0275(4) Uani 1 1 d . . . . .
C19 C 0.2350(2) 0.2137(2) 0.14887(11) 0.0302(4) Uani 1 1 d . . . . .
C20 C 0.1762(2) 0.0809(2) 0.11041(12) 0.0362(5) Uani 1 1 d . . . . .
H20 H 0.212976 0.019563 0.107110 0.043 Uiso 1 1 calc R . . . .
C21 C 0.0665(2) 0.0360(3) 0.07706(12) 0.0417(5) Uani 1 1 d . . . . .
H21 H 0.029263 -0.056028 0.051913 0.050 Uiso 1 1 calc R . . . .
C22 C 0.0103(2) 0.1256(3) 0.08031(12) 0.0379(5) Uani 1 1 d . . . . .
H22 H -0.065674 0.094280 0.056961 0.046 Uiso 1 1 calc R . . . .
C23 C 0.06336(19) 0.2602(2) 0.11712(10) 0.0297(4) Uani 1 1 d . . . . .
C24 C 0.3587(2) 0.2521(3) 0.18706(13) 0.0370(5) Uani 1 1 d . . . . .
H24 H 0.384894 0.352392 0.209721 0.044 Uiso 1 1 calc R . . . .
C25 C 0.4581(2) 0.1389(3) 0.24583(15) 0.0458(6) Uani 1 1 d . . . . .
H25A H 0.538335 0.168710 0.271578 0.069 Uiso 1 1 calc GR . . . .
H25B H 0.435182 0.039948 0.224727 0.069 Uiso 1 1 calc GR . . . .
H25C H 0.464638 0.135435 0.278880 0.069 Uiso 1 1 calc GR . . . .
C26 C 0.3501(3) 0.2609(3) 0.13604(17) 0.0552(7) Uani 1 1 d . . . . .
H26A H 0.330342 0.161915 0.115763 0.083 Uiso 1 1 calc GR . . . .
H26B H 0.429844 0.294842 0.162112 0.083 Uiso 1 1 calc GR . . . .
H26C H 0.284553 0.331565 0.097687 0.083 Uiso 1 1 calc GR . . . .
C27 C -0.0022(2) 0.3608(3) 0.11720(12) 0.0369(5) Uani 1 1 d . . . . .
H27 H 0.063348 0.414093 0.163926 0.044 Uiso 1 1 calc R . . . .
C28 C -0.0796(3) 0.4787(3) 0.05898(17) 0.0573(7) Uani 1 1 d . . . . .
H28A H -0.122564 0.540975 0.059234 0.086 Uiso 1 1 calc GR . . . .
H28B H -0.141053 0.429605 0.012641 0.086 Uiso 1 1 calc GR . . . .
H28C H -0.025015 0.541497 0.067659 0.086 Uiso 1 1 calc GR . . . .
C29 C -0.0835(3) 0.2758(3) 0.10968(15) 0.0503(6) Uani 1 1 d . . . . .
H29A H -0.151529 0.226562 0.063154 0.075 Uiso 1 1 calc GR . . . .
H29B H -0.118026 0.345773 0.113713 0.075 Uiso 1 1 calc GR . . . .
H29C H -0.033235 0.200479 0.147346 0.075 Uiso 1 1 calc GR . . . .
O30 O 0.4932(2) 0.4184(3) 0.33591(13) 0.0386(5) Uani 0.643(2) 1 d . . P A 1
C31 C 0.5781(5) 0.3169(5) 0.3884(2) 0.0411(9) Uani 0.643(2) 1 d . . P A 1
H31 H 0.656504 0.315446 0.411555 0.049 Uiso 0.643(2) 1 calc R . P A 1
C32 C 0.5598(5) 0.2209(4) 0.4094(2) 0.0478(9) Uani 0.643(2) 1 d . . P A 1
H32 H 0.625888 0.153395 0.445764 0.057 Uiso 0.643(2) 1 calc R . P A 1
C33 C 0.4506(5) 0.2061(6) 0.3836(3) 0.0376(12) Uani 0.643(2) 1 d . . P A 1
H33 H 0.452796 0.131425 0.405375 0.045 Uiso 0.643(2) 1 calc R . P A 1
C34 C 0.3439(4) 0.2887(4) 0.33099(19) 0.0373(7) Uani 0.643(2) 1 d . . P A 1
C35 C 0.2443(4) 0.2543(6) 0.3144(2) 0.0476(10) Uani 0.643(2) 1 d . . P A 1
H35A H 0.225473 0.343784 0.321825 0.071 Uiso 0.643(2) 1 calc GR . P A 1
H35B H 0.272096 0.174223 0.345785 0.071 Uiso 0.643(2) 1 calc GR . P A 1
H35C H 0.169446 0.222079 0.264782 0.071 Uiso 0.643(2) 1 calc GR . P A 1
O30A O 0.2443(4) 0.3419(5) 0.2872(2) 0.0386(5) Uani 0.357(2) 1 d . . P A 2
C31A C 0.2943(8) 0.2272(10) 0.3320(4) 0.0411(9) Uani 0.357(2) 1 d . . P A 2
H31A H 0.243403 0.185524 0.329172 0.049 Uiso 0.357(2) 1 calc R . P A 2
C32A C 0.3982(9) 0.1703(9) 0.3762(4) 0.0478(9) Uani 0.357(2) 1 d . . P A 2
H32A H 0.417681 0.089932 0.403194 0.057 Uiso 0.357(2) 1 calc R . P A 2
C33A C 0.4936(11) 0.2119(13) 0.3915(6) 0.0376(12) Uani 0.357(2) 1 d . . P A 2
H33A H 0.568366 0.155280 0.426369 0.045 Uiso 0.357(2) 1 calc R . P A 2
C34A C 0.4839(7) 0.3279(7) 0.3591(3) 0.0373(7) Uani 0.357(2) 1 d . . P A 2
C35A C 0.5955(10) 0.3556(11) 0.3850(6) 0.0476(10) Uani 0.357(2) 1 d . . P A 2
H35D H 0.568816 0.388282 0.345185 0.071 Uiso 0.357(2) 1 calc GR . P A 2
H35E H 0.643913 0.263348 0.405165 0.071 Uiso 0.357(2) 1 calc GR . P A 2
H35F H 0.646957 0.433490 0.421618 0.071 Uiso 0.357(2) 1 calc GR . 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 N1 1.8878(17) . ?
Al1 N3 1.904(2) . ?
Al1 O30 1.845(3) . ?
Al1 C34 1.878(4) . ?
Al1 O30A 1.938(5) . ?
Al1 C34A 1.845(8) . ?
N1 C1 1.339(3) . ?
N1 C6 1.455(2) . ?
N3 C3 1.340(3) . ?
N3 C18 1.446(3) . ?
C1 C2 1.397(3) . ?
C1 C4 1.503(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(3) . ?
C3 C5 1.504(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.411(3) . ?
C6 C11 1.401(4) . ?
C7 C8 1.391(3) . ?
C7 C12 1.518(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(3) . ?
C11 C15 1.515(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.529(4) . ?
C12 C14 1.524(4) . ?
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 H15 1.0000 . ?
C15 C16 1.522(4) . ?
C15 C17 1.525(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.412(3) . ?
C18 C23 1.412(3) . ?
C19 C20 1.393(3) . ?
C19 C24 1.513(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.390(3) . ?
C23 C27 1.518(3) . ?
C24 H24 1.0000 . ?
C24 C25 1.527(4) . ?
C24 C26 1.535(3) . ?
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 H27 1.0000 . ?
C27 C28 1.525(4) . ?
C27 C29 1.525(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O30 C31 1.354(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.305(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.439(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.368(6) . ?
C34 C35 1.480(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O30A C31A 1.353(10) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.236(12) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.448(13) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.384(13) . ?
C34A C35A 1.492(11) . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 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
N1 Al1 N3 96.83(8) . . ?
N1 Al1 O30A 102.05(14) . . ?
N3 Al1 O30A 105.93(16) . . ?
O30 Al1 N1 106.52(10) . . ?
O30 Al1 N3 100.74(12) . . ?
O30 Al1 C34 102.07(15) . . ?
C34 Al1 N1 121.94(12) . . ?
C34 Al1 N3 125.89(12) . . ?
C34A Al1 N1 126.1(2) . . ?
C34A Al1 N3 123.3(2) . . ?
C34A Al1 O30A 99.6(2) . . ?
C1 N1 Al1 119.85(13) . . ?
C1 N1 C6 117.60(16) . . ?
C6 N1 Al1 122.53(13) . . ?
C3 N3 Al1 119.60(14) . . ?
C3 N3 C18 120.31(16) . . ?
C18 N3 Al1 119.71(13) . . ?
N1 C1 C2 122.53(18) . . ?
N1 C1 C4 120.08(18) . . ?
C2 C1 C4 117.38(18) . . ?
C1 C2 H2 116.1 . . ?
C3 C2 C1 127.89(19) . . ?
C3 C2 H2 116.1 . . ?
N3 C3 C2 122.74(17) . . ?
N3 C3 C5 121.02(19) . . ?
C2 C3 C5 116.24(19) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.09(19) . . ?
C11 C6 N1 120.31(19) . . ?
C11 C6 C7 121.60(19) . . ?
C6 C7 C12 123.05(19) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C12 119.1(2) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.3(2) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.9(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.6(2) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 123.21(19) . . ?
C10 C11 C6 117.6(2) . . ?
C10 C11 C15 119.1(2) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 112.1(2) . . ?
C7 C12 C14 111.3(2) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 109.8(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.7 . . ?
C11 C15 C16 111.3(2) . . ?
C11 C15 C17 111.8(2) . . ?
C16 C15 H15 107.7 . . ?
C16 C15 C17 110.4(2) . . ?
C17 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N3 120.51(18) . . ?
C19 C18 C23 121.45(19) . . ?
C23 C18 N3 118.00(18) . . ?
C18 C19 C24 123.50(19) . . ?
C20 C19 C18 117.5(2) . . ?
C20 C19 C24 119.01(19) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.0(2) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 121.19(19) . . ?
C22 C23 C18 118.1(2) . . ?
C22 C23 C27 120.6(2) . . ?
C19 C24 H24 108.0 . . ?
C19 C24 C25 110.7(2) . . ?
C19 C24 C26 112.2(2) . . ?
C25 C24 H24 108.0 . . ?
C25 C24 C26 109.8(2) . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.5 . . ?
C23 C27 C28 110.74(19) . . ?
C23 C27 C29 113.5(2) . . ?
C28 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C29 C27 C28 109.8(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 O30 Al1 122.5(3) . . ?
O30 C31 H31 117.7 . . ?
C32 C31 O30 124.6(5) . . ?
C32 C31 H31 117.7 . . ?
C31 C32 H32 116.4 . . ?
C31 C32 C33 127.2(5) . . ?
C33 C32 H32 116.4 . . ?
C32 C33 H33 116.7 . . ?
C34 C33 C32 126.6(5) . . ?
C34 C33 H33 116.7 . . ?
C33 C34 Al1 117.0(3) . . ?
C33 C34 C35 116.8(4) . . ?
C35 C34 Al1 126.2(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31A O30A Al1 120.2(5) . . ?
O30A C31A H31A 116.1 . . ?
C32A C31A O30A 127.7(9) . . ?
C32A C31A H31A 116.1 . . ?
C31A C32A H32A 116.2 . . ?
C31A C32A C33A 127.6(9) . . ?
C33A C32A H32A 116.2 . . ?
C32A C33A H33A 117.6 . . ?
C34A C33A C32A 124.8(10) . . ?
C34A C33A H33A 117.6 . . ?
C33A C34A Al1 120.1(7) . . ?
C33A C34A C35A 116.0(8) . . ?
C35A C34A Al1 123.9(5) . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C1 C2 16.8(3) . . . . ?
Al1 N1 C1 C4 -163.08(17) . . . . ?
Al1 N1 C6 C7 -104.3(2) . . . . ?
Al1 N1 C6 C11 76.4(2) . . . . ?
Al1 N3 C3 C2 -13.8(3) . . . . ?
Al1 N3 C3 C5 166.59(16) . . . . ?
Al1 N3 C18 C19 -92.8(2) . . . . ?
Al1 N3 C18 C23 85.2(2) . . . . ?
Al1 O30 C31 C32 2.1(5) . . . . ?
Al1 O30A C31A C32A -0.7(11) . . . . ?
N1 Al1 O30 C31 127.4(3) . . . . ?
N1 Al1 C34 C33 -117.6(3) . . . . ?
N1 Al1 C34 C35 60.4(4) . . . . ?
N1 Al1 C34A C33A 114.1(6) . . . . ?
N1 Al1 C34A C35A -65.7(7) . . . . ?
N1 C1 C2 C3 10.6(4) . . . . ?
N1 C6 C7 C8 -176.15(19) . . . . ?
N1 C6 C7 C12 4.1(3) . . . . ?
N1 C6 C11 C10 176.50(19) . . . . ?
N1 C6 C11 C15 -2.6(3) . . . . ?
N3 Al1 N1 C1 -31.94(17) . . . . ?
N3 Al1 N1 C6 149.51(16) . . . . ?
N3 Al1 O30 C31 -132.0(3) . . . . ?
N3 Al1 C34 C33 113.7(3) . . . . ?
N3 Al1 C34 C35 -68.2(4) . . . . ?
N3 Al1 C34A C33A -115.0(6) . . . . ?
N3 Al1 C34A C35A 65.3(7) . . . . ?
N3 C18 C19 C20 178.15(18) . . . . ?
N3 C18 C19 C24 0.1(3) . . . . ?
N3 C18 C23 C22 -177.52(18) . . . . ?
N3 C18 C23 C27 5.2(3) . . . . ?
C1 N1 C6 C7 77.1(2) . . . . ?
C1 N1 C6 C11 -102.2(2) . . . . ?
C1 C2 C3 N3 -12.1(3) . . . . ?
C1 C2 C3 C5 167.5(2) . . . . ?
C3 N3 C18 C19 80.0(3) . . . . ?
C3 N3 C18 C23 -102.0(2) . . . . ?
C4 C1 C2 C3 -169.6(2) . . . . ?
C6 N1 C1 C2 -164.63(19) . . . . ?
C6 N1 C1 C4 15.5(3) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C6 C7 C12 C13 -114.7(2) . . . . ?
C6 C7 C12 C14 121.9(2) . . . . ?
C6 C11 C15 C16 -122.0(2) . . . . ?
C6 C11 C15 C17 114.0(2) . . . . ?
C7 C6 C11 C10 -2.8(3) . . . . ?
C7 C6 C11 C15 178.1(2) . . . . ?
C7 C8 C9 C10 -1.1(4) . . . . ?
C8 C7 C12 C13 65.5(3) . . . . ?
C8 C7 C12 C14 -57.9(3) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C9 C10 C11 C6 0.4(4) . . . . ?
C9 C10 C11 C15 179.5(2) . . . . ?
C10 C11 C15 C16 58.9(3) . . . . ?
C10 C11 C15 C17 -65.0(3) . . . . ?
C11 C6 C7 C8 3.2(3) . . . . ?
C11 C6 C7 C12 -176.6(2) . . . . ?
C12 C7 C8 C9 178.6(2) . . . . ?
C18 N3 C3 C2 173.35(18) . . . . ?
C18 N3 C3 C5 -6.3(3) . . . . ?
C18 C19 C20 C21 -1.0(3) . . . . ?
C18 C19 C24 C25 113.5(2) . . . . ?
C18 C19 C24 C26 -123.5(2) . . . . ?
C18 C23 C27 C28 82.7(3) . . . . ?
C18 C23 C27 C29 -153.3(2) . . . . ?
C19 C18 C23 C22 0.4(3) . . . . ?
C19 C18 C23 C27 -176.89(19) . . . . ?
C19 C20 C21 C22 1.1(3) . . . . ?
C20 C19 C24 C25 -64.5(3) . . . . ?
C20 C19 C24 C26 58.5(3) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C21 C22 C23 C18 -0.4(3) . . . . ?
C21 C22 C23 C27 177.0(2) . . . . ?
C22 C23 C27 C28 -94.5(3) . . . . ?
C22 C23 C27 C29 29.5(3) . . . . ?
C23 C18 C19 C20 0.3(3) . . . . ?
C23 C18 C19 C24 -177.76(19) . . . . ?
C24 C19 C20 C21 177.1(2) . . . . ?
O30 Al1 N1 C1 71.43(19) . . . . ?
O30 Al1 N1 C6 -107.11(19) . . . . ?
O30 Al1 C34 C33 0.8(3) . . . . ?
O30 Al1 C34 C35 178.9(3) . . . . ?
O30 C31 C32 C33 -2.0(7) . . . . ?
C31 C32 C33 C34 1.3(8) . . . . ?
C32 C33 C34 Al1 -0.8(6) . . . . ?
C32 C33 C34 C35 -179.0(4) . . . . ?
C34 Al1 N1 C1 -172.34(19) . . . . ?
C34 Al1 N1 C6 9.1(2) . . . . ?
C34 Al1 O30 C31 -1.4(3) . . . . ?
O30A Al1 N1 C1 -139.9(2) . . . . ?
O30A Al1 N1 C6 41.6(2) . . . . ?
O30A Al1 C34A C33A 1.4(7) . . . . ?
O30A Al1 C34A C35A -178.4(6) . . . . ?
O30A C31A C32A C33A 0.1(15) . . . . ?
C31A C32A C33A C34A 1.6(17) . . . . ?
C32A C33A C34A Al1 -2.3(13) . . . . ?
C32A C33A C34A C35A 177.5(9) . . . . ?
C34A Al1 N1 C1 108.6(3) . . . . ?
C34A Al1 N1 C6 -69.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.111
_oxdiff_exptl_absorpt_empirical_full_min 0.898
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive


#===END


