# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mrc18105
_database_code_depnum_ccdc_archive 'CCDC 1905522'
loop_
_audit_author_name
_audit_author_address
'Richard Yuze Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2019-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H49 Al N2'
_chemical_formula_sum            'C35 H49 Al N2'
_chemical_formula_weight         524.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H49 N2 Al'
_chemical_oxdiff_usercomment     RK179
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'

_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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   12.7484(13)
_cell_length_b                   9.4906(9)
_cell_length_c                   13.5651(15)
_cell_angle_alpha                90
_cell_angle_beta                 105.015(11)
_cell_angle_gamma                90
_cell_volume                     1585.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.3530
_cell_measurement_theta_min      2.9460
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.919
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             572
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 0 -17 0.3117
-13 0 17 0.3117
3 -13 -6 0.5650
-3 13 6 0.5650
-9 0 -14 0.1550
-12 1 -10 0.1673
13 -2 9 0.0410
4 2 17 0.0623

_exptl_crystal_size_max          1.42
_exptl_crystal_size_mid          0.662
_exptl_crystal_size_min          0.212
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
12.9886 0.0048 -16.9948 0.3779 -0.1330 0.9433
-12.9886 -0.0048 16.9948 -0.3779 0.1330 -0.9433
3.0078 -12.9973 -5.9936 -0.7237 0.2743 0.6732
-3.0078 12.9973 5.9936 0.7237 -0.2743 -0.6732
-9.0107 0.0135 -13.9834 -0.3076 -0.9288 0.2934
-12.0089 1.0124 -9.9849 -0.3326 -0.9249 0.0437
13.0092 -2.0122 8.9853 0.3001 0.9566 0.0467
4.0107 1.9869 16.9836 0.2801 0.7802 -0.5846

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.811
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5594
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.811
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.710
_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 0.990
_diffrn_measured_fraction_theta_max 0.811
_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  84.00   1.00    1.12    --   14.74  37.00  30.00   87
  2  ω    -53.00  32.00   1.00    1.12    --   14.74 -37.00-150.00   85
;
_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      0.0314308000
_diffrn_orient_matrix_UB_12      0.0621224000
_diffrn_orient_matrix_UB_13      0.0018043000
_diffrn_orient_matrix_UB_21      0.0415838000
_diffrn_orient_matrix_UB_22      -0.0297423000
_diffrn_orient_matrix_UB_23      0.0395971000
_diffrn_orient_matrix_UB_31      0.0244944000
_diffrn_orient_matrix_UB_32      -0.0291603000
_diffrn_orient_matrix_UB_33      -0.0367930000
_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                2414
_reflns_number_total             3191
_reflns_odcompleteness_completeness 99.00
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.055
_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     216
_refine_ls_number_reflns         3191
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.025
_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)+(0.0663P)²+0.2408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1392
_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
 C2-C3
 1.35 with sigma of 0.1
 C5-C6
 1.5 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
C1 \\sim C6 \\sim C2 \\sim C4 \\sim C3 \\sim C5: within 3A with sigma of 0.01
and sigma for terminal atoms of 0.01
4. Others
 Sof(H16A)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=1-FVAR(1)
 Sof(H16)=Sof(C117)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C118)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=FVAR(1)
 Fixed Sof: C1(0.5) H1(0.5) C6(0.5) H6A(0.5) H6B(0.5) C2(0.5) H2(0.5) C4(0.5)
 H4(0.5) C3(0.5) H3(0.5) C5(0.5) H5A(0.5) H5B(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C19(H19), C16(H16), C16(H16A), C4(H4)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C13(H13), C12(H12), C2(H2), C3(H3)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C21(H21A,H21B,H21C), C117(H11A,H11B,
 H11C), C118(H11D,H11E,H11F), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.750000 0.22314(8) 0.750000 0.0229(2) Uani 1 2 d S T P . .
N1 N 0.79233(11) 0.35782(15) 0.66305(10) 0.0220(3) Uani 1 1 d . . . . .
C1 C 0.8454(16) 0.052(2) 0.8070(18) 0.034(2) Uani 0.5 1 d . U . A -1
H1 H 0.916339 0.070503 0.854218 0.041 Uiso 0.5 1 calc R . . A -1
C10 C 0.82908(14) 0.30155(18) 0.57768(13) 0.0258(4) Uani 1 1 d . . . . .
C9 C 0.750000 0.5612(3) 0.750000 0.0302(6) Uani 1 2 d S T P . .
H9 H 0.749997 0.659201 0.749998 0.036 Uiso 1 2 calc RS T P . .
C11 C 0.75088(15) 0.2689(2) 0.48697(14) 0.0316(4) Uani 1 1 d . . . . .
C8 C 0.79047(14) 0.49774(19) 0.67499(13) 0.0258(4) Uani 1 1 d . . . . .
C15 C 0.93994(15) 0.2743(2) 0.58915(14) 0.0292(4) Uani 1 1 d . . . . .
C19 C 1.02784(15) 0.3186(2) 0.68294(15) 0.0353(5) Uani 1 1 d . . . . .
H19 H 0.992454 0.366218 0.729801 0.042 Uiso 1 1 calc R . . . .
C14 C 0.96984(17) 0.2089(2) 0.50853(16) 0.0402(5) Uani 1 1 d . . . . .
H14 H 1.042608 0.187985 0.515086 0.048 Uiso 1 1 calc R . . . .
C16 C 0.63081(16) 0.3029(2) 0.47264(16) 0.0395(5) Uani 1 1 d . . . . .
H16 H 0.620384 0.318669 0.540862 0.047 Uiso 0.247(19) 1 calc R . . B 1
H16A H 0.609742 0.287028 0.536287 0.047 Uiso 0.753(19) 1 calc R . . B 2
C20 C 1.09248(16) 0.1943(3) 0.73983(18) 0.0510(6) Uani 1 1 d . . . . .
H20A H 1.044014 0.130258 0.760647 0.076 Uiso 1 1 calc GR . . . .
H20B H 1.145405 0.228249 0.798949 0.076 Uiso 1 1 calc GR . . . .
H20C H 1.128625 0.146421 0.695636 0.076 Uiso 1 1 calc GR . . . .
C6 C 0.8446(12) -0.0267(13) 0.7058(12) 0.0372(19) Uani 0.5 1 d D U . A -1
H6A H 0.869114 -0.123016 0.720460 0.045 Uiso 0.5 1 calc R . . A -1
H6B H 0.893400 0.019892 0.671997 0.045 Uiso 0.5 1 calc R . . A -1
C13 C 0.89436(19) 0.1745(2) 0.41974(16) 0.0468(6) Uani 1 1 d . . . . .
H13 H 0.916027 0.130062 0.367154 0.056 Uiso 1 1 calc R . . . .
C12 C 0.78650(18) 0.2059(2) 0.40864(16) 0.0433(5) Uani 1 1 d . . . . .
H12 H 0.736227 0.184555 0.347461 0.052 Uiso 1 1 calc R . . . .
C7 C 0.83407(19) 0.5942(2) 0.60722(17) 0.0455(6) Uani 1 1 d . . . . .
H7A H 0.910689 0.607056 0.635393 0.068 Uiso 1 1 calc GR . . . .
H7B H 0.798091 0.683770 0.602599 0.068 Uiso 1 1 calc GR . . . .
H7C H 0.821279 0.553500 0.540379 0.068 Uiso 1 1 calc GR . . . .
C21 C 1.10556(18) 0.4235(3) 0.65363(17) 0.0494(6) Uani 1 1 d . . . . .
H21A H 1.148227 0.375939 0.614999 0.074 Uiso 1 1 calc GR . . . .
H21B H 1.152696 0.462689 0.714349 0.074 Uiso 1 1 calc GR . . . .
H21C H 1.064599 0.497651 0.613134 0.074 Uiso 1 1 calc GR . . . .
C117 C 0.5598(11) 0.2199(19) 0.3876(13) 0.051(4) Uiso 0.247(19) 1 d . . . B 2
H11A H 0.567319 0.255120 0.323440 0.077 Uiso 0.247(19) 1 calc GR . . B 2
H11B H 0.485491 0.228609 0.390089 0.077 Uiso 0.247(19) 1 calc GR . . B 2
H11C H 0.580863 0.122520 0.394545 0.077 Uiso 0.247(19) 1 calc GR . . B 2
C118 C 0.6117(16) 0.4714(18) 0.4369(14) 0.042(4) Uiso 0.247(19) 1 d . . . B 2
H11D H 0.646305 0.531248 0.492937 0.063 Uiso 0.247(19) 1 calc GR . . B 2
H11E H 0.535275 0.491470 0.416670 0.063 Uiso 0.247(19) 1 calc GR . . B 2
H11F H 0.642462 0.488445 0.380437 0.063 Uiso 0.247(19) 1 calc GR . . B 2
C17 C 0.5547(3) 0.1804(7) 0.4246(7) 0.0651(17) Uani 0.753(19) 1 d . . . B 1
H17A H 0.557094 0.167512 0.355064 0.098 Uiso 0.753(19) 1 calc GR . . B 1
H17B H 0.481749 0.202102 0.426679 0.098 Uiso 0.753(19) 1 calc GR . . B 1
H17C H 0.578003 0.095415 0.462385 0.098 Uiso 0.753(19) 1 calc GR . . B 1
C18 C 0.5970(5) 0.4320(9) 0.4144(8) 0.078(2) Uani 0.753(19) 1 d . . . B 1
H18A H 0.636987 0.510460 0.450155 0.116 Uiso 0.753(19) 1 calc GR . . B 1
H18B H 0.520719 0.446905 0.406347 0.116 Uiso 0.753(19) 1 calc GR . . B 1
H18C H 0.610943 0.423530 0.348432 0.116 Uiso 0.753(19) 1 calc GR . . B 1
C2 C 0.7626(12) -0.0017(13) 0.8497(10) 0.0393(18) Uani 0.5 1 d D U . A -1
H2 H 0.778117 -0.036485 0.915992 0.047 Uiso 0.5 1 calc R . . A -1
C4 C 0.6521(16) 0.069(2) 0.6911(18) 0.033(2) Uani 0.5 1 d . U . A -1
H4 H 0.578794 0.093382 0.651134 0.039 Uiso 0.5 1 calc R . . A -1
C3 C 0.6630(13) 0.0008(13) 0.7907(13) 0.0396(19) Uani 0.5 1 d D U . A -1
H3 H 0.604301 -0.037224 0.810345 0.047 Uiso 0.5 1 calc R . . A -1
C5 C 0.7267(11) -0.0256(14) 0.6351(10) 0.0384(18) Uani 0.5 1 d D U . A -1
H5A H 0.698633 -0.120972 0.624378 0.046 Uiso 0.5 1 calc R . . A -1
H5B H 0.726087 0.014849 0.569275 0.046 Uiso 0.5 1 calc R . . A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.9095(15) . ?
Al1 N1 1.9095(15) 2_656 ?
Al1 C1 2.059(18) . ?
Al1 C2 2.509(11) . ?
Al1 C4 1.96(2) . ?
Al1 C3 2.511(13) . ?
N1 C10 1.458(2) . ?
N1 C8 1.339(2) . ?
C1 C6 1.56(3) . ?
C1 C2 1.42(3) . ?
C10 C11 1.403(2) . ?
C10 C15 1.405(2) . ?
C9 C8 1.392(2) . ?
C9 C8 1.392(2) 2_656 ?
C11 C16 1.527(3) . ?
C11 C12 1.394(3) . ?
C8 C7 1.502(3) . ?
C15 C19 1.521(3) . ?
C15 C14 1.394(3) . ?
C19 C20 1.528(3) . ?
C19 C21 1.528(3) . ?
C14 C13 1.372(3) . ?
C16 C117 1.493(14) . ?
C16 C118 1.671(18) . ?
C16 C17 1.546(5) . ?
C16 C18 1.462(6) . ?
C6 C5 1.560(19) . ?
C13 C12 1.377(3) . ?
C2 C3 1.31(2) . ?
C4 C3 1.47(3) . ?
C4 C5 1.63(3) . ?

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 N1 95.96(9) . 2_656 ?
N1 Al1 C1 121.8(7) . . ?
N1 Al1 C1 122.1(7) 2_656 . ?
N1 Al1 C2 156.0(3) . . ?
N1 Al1 C2 103.0(3) 2_656 . ?
N1 Al1 C4 120.1(7) . . ?
N1 Al1 C4 120.1(7) 2_656 . ?
N1 Al1 C3 102.4(4) 2_656 . ?
N1 Al1 C3 155.5(4) . . ?
C1 Al1 C2 34.5(7) . . ?
C1 Al1 C3 60.3(7) . . ?
C2 Al1 C3 30.3(5) . . ?
C4 Al1 C1 79.22(16) . . ?
C4 Al1 C2 61.8(7) . . ?
C4 Al1 C3 35.8(8) . . ?
C10 N1 Al1 116.47(11) . . ?
C8 N1 Al1 124.93(11) . . ?
C8 N1 C10 118.61(14) . . ?
C6 C1 Al1 100.2(11) . . ?
C2 C1 Al1 90.3(11) . . ?
C2 C1 C6 110.7(15) . . ?
C11 C10 N1 118.42(15) . . ?
C11 C10 C15 121.48(16) . . ?
C15 C10 N1 120.02(15) . . ?
C8 C9 C8 128.7(2) 2_656 . ?
C10 C11 C16 121.74(17) . . ?
C12 C11 C10 117.75(18) . . ?
C12 C11 C16 120.50(17) . . ?
N1 C8 C9 122.64(17) . . ?
N1 C8 C7 120.63(16) . . ?
C9 C8 C7 116.72(17) . . ?
C10 C15 C19 122.95(16) . . ?
C14 C15 C10 117.82(17) . . ?
C14 C15 C19 119.17(17) . . ?
C15 C19 C20 113.17(18) . . ?
C15 C19 C21 110.44(16) . . ?
C21 C19 C20 109.44(17) . . ?
C13 C14 C15 121.50(19) . . ?
C11 C16 C118 107.8(7) . . ?
C11 C16 C17 113.2(2) . . ?
C117 C16 C11 112.0(6) . . ?
C117 C16 C118 105.5(9) . . ?
C18 C16 C11 113.1(3) . . ?
C18 C16 C17 109.7(3) . . ?
C1 C6 C5 108.9(12) . . ?
C14 C13 C12 119.87(19) . . ?
C13 C12 C11 121.53(19) . . ?
C1 C2 Al1 55.1(9) . . ?
C3 C2 Al1 74.9(7) . . ?
C3 C2 C1 116.6(13) . . ?
C3 C4 Al1 93.1(11) . . ?
C3 C4 C5 105.1(13) . . ?
C5 C4 Al1 102.4(11) . . ?
C2 C3 Al1 74.7(7) . . ?
C2 C3 C4 114.4(15) . . ?
C4 C3 Al1 51.1(8) . . ?
C6 C5 C4 107.6(10) . . ?

_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 1.287
_oxdiff_exptl_absorpt_empirical_full_min 0.786
####################################################################### 
# 
# 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_mrc18111
_database_code_depnum_ccdc_archive 'CCDC 1905523'
loop_
_audit_author_name
_audit_author_address
'Richard Yuze Kong'
;Imperial College London
United Kingdom
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-02 downloaded from the CCDC.
;
_audit_creation_date             2019-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H51 Al N2 O, 0.5(C14 H16)'
_chemical_formula_sum            'C44 H59 Al N2 O'
_chemical_formula_weight         658.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H51 Al N2 O'
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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   24.3410(10)
_cell_length_b                   14.7167(6)
_cell_length_c                   10.9529(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3923.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2036
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      27.1410
_cell_measurement_theta_min      3.4360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-34 1 -2 0.2219
-3 15 11 0.3078
34 1 3 0.3284
-7 4 -15 0.0715
-7 -11 13 0.1431
27 13 2 0.3571
2 -7 15 0.1739
1 -18 -8 0.2846

_exptl_crystal_size_max          0.787
_exptl_crystal_size_mid          0.637
_exptl_crystal_size_min          0.315
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
-34.0179 0.9976 -1.9879 0.1519 0.6123 0.7771
-2.9712 14.9619 10.9979 0.2082 0.7805 -0.6186
34.0209 0.9986 2.9880 -0.1515 -0.5236 -0.8519
-7.0312 4.0369 -14.9798 -0.8190 0.0047 0.5912
-6.9824 -11.0308 12.9817 1.0107 -0.0367 -0.0819
27.0222 12.9935 1.9980 -0.4529 0.0114 -0.9077
2.0275 -7.0364 14.9794 0.9371 -0.0213 -0.4241
0.9749 -17.9688 -8.0023 0.0401 -0.7985 0.6172

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8658
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.201
_diffrn_reflns_theta_min         2.502
_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 0.990
_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    -25.00  52.00   1.00    5.10    --  -13.33  57.00 150.00   77
  2  ω    -74.00 -41.00   1.00    5.10    --  -13.33-178.00 -30.00   33
;
_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      -0.0082340000
_diffrn_orient_matrix_UB_12      -0.0256662000
_diffrn_orient_matrix_UB_13      0.0516195000
_diffrn_orient_matrix_UB_21      -0.0179914000
_diffrn_orient_matrix_UB_22      0.0355712000
_diffrn_orient_matrix_UB_23      0.0177190000
_diffrn_orient_matrix_UB_31      -0.0213968000
_diffrn_orient_matrix_UB_32      -0.0200044000
_diffrn_orient_matrix_UB_33      -0.0348159000
_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                2954
_reflns_number_total             4102
_reflns_odcompleteness_completeness 98.77
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.612
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      1.058
_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)+(0.0703P)²+2.0502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1703
_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. Others
 Fixed Sof: H30A(0.5) H30B(0.5) H30C(0.5) C2(0.5) H2(0.5) C4(0.5) H4(0.5)
 C8(0.5) H8A(0.5) H8B(0.5) C5(0.5) H5A(0.5) H5B(0.5) C7(0.5) H7(0.5) C3(0.5)
 H3(0.5) C6(0.5) H6A(0.5) H6B(0.5) C1(0.5)
3.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21), C2(H2), C4(H4), C7(H7), C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C5(H5A,H5B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C14(H14), C16(H16), C15(H15), C26(H26), C27(H27), C25(H25),
 C28(H28), C29(H29)
3.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C19(H19A,H19B,H19C), C30(H30A,H30B,H30C)
;
_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 0.65952(3) 0.750000 0.70855(8) 0.0267(2) Uani 1 2 d S T P . .
O1 O 0.71315(10) 0.750000 0.4470(2) 0.0457(6) Uani 1 2 d S T P . .
N1 N 0.60925(7) 0.65410(12) 0.73878(15) 0.0293(4) Uani 1 1 d . . . . .
C12 C 0.63326(8) 0.56437(14) 0.75340(19) 0.0316(5) Uani 1 1 d . . . . .
C10 C 0.55489(9) 0.66499(16) 0.74989(19) 0.0351(5) Uani 1 1 d . . . . .
C17 C 0.64389(9) 0.53298(16) 0.8719(2) 0.0386(6) Uani 1 1 d . . . . .
C13 C 0.64750(9) 0.51422(15) 0.6488(2) 0.0379(5) Uani 1 1 d . . . . .
C11 C 0.52993(12) 0.750000 0.7490(3) 0.0368(7) Uani 1 2 d S T P . .
H11 H 0.491729 0.750000 0.747723 0.044 Uiso 1 2 calc RS T P . .
C18 C 0.63371(10) 0.54591(18) 0.5205(2) 0.0452(6) Uani 1 1 d . . . . .
H18 H 0.626440 0.611354 0.524140 0.054 Uiso 1 1 calc R . . . .
C21 C 0.62717(10) 0.58447(18) 0.9866(2) 0.0454(6) Uani 1 1 d . . . . .
H21 H 0.607804 0.639674 0.961014 0.054 Uiso 1 1 calc R . . . .
C9 C 0.51818(10) 0.58364(19) 0.7661(2) 0.0522(7) Uani 1 1 d . . . . .
H9A H 0.536285 0.530528 0.734954 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.484473 0.593103 0.722371 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.510341 0.575385 0.851267 0.078 Uiso 1 1 calc GR . . . .
C14 C 0.67416(11) 0.43115(17) 0.6671(3) 0.0507(7) Uani 1 1 d . . . . .
H14 H 0.684158 0.396385 0.599772 0.061 Uiso 1 1 calc R . . . .
C16 C 0.67065(11) 0.44926(18) 0.8835(3) 0.0507(7) Uani 1 1 d . . . . .
H16 H 0.678253 0.426723 0.960997 0.061 Uiso 1 1 calc R . . . .
C15 C 0.68595(12) 0.39962(19) 0.7828(3) 0.0575(7) Uani 1 1 d . . . . .
H15 H 0.704290 0.344664 0.792616 0.069 Uiso 1 1 calc R . . . .
C23 C 0.67623(12) 0.6131(2) 1.0635(3) 0.0675(9) Uani 1 1 d . . . . .
H23A H 0.696057 0.560146 1.089442 0.101 Uiso 1 1 calc GR . . . .
H23B H 0.663630 0.646061 1.133789 0.101 Uiso 1 1 calc GR . . . .
H23C H 0.699974 0.651274 1.015836 0.101 Uiso 1 1 calc GR . . . .
C22 C 0.58775(12) 0.5283(2) 1.0646(3) 0.0656(8) Uani 1 1 d . . . . .
H22A H 0.557317 0.508732 1.015467 0.098 Uiso 1 1 calc GR . . . .
H22B H 0.574486 0.564764 1.131061 0.098 Uiso 1 1 calc GR . . . .
H22C H 0.606680 0.476197 1.096340 0.098 Uiso 1 1 calc GR . . . .
C20 C 0.68000(12) 0.5309(2) 0.4300(3) 0.0609(8) Uani 1 1 d . . . . .
H20A H 0.712771 0.559900 0.459374 0.091 Uiso 1 1 calc GR . . . .
H20B H 0.670027 0.556479 0.352409 0.091 Uiso 1 1 calc GR . . . .
H20C H 0.686515 0.466964 0.420798 0.091 Uiso 1 1 calc GR . . . .
C19 C 0.58157(13) 0.4994(3) 0.4741(3) 0.0805(10) Uani 1 1 d . . . . .
H19A H 0.586801 0.434776 0.474125 0.121 Uiso 1 1 calc GR . . . .
H19B H 0.573853 0.519624 0.392512 0.121 Uiso 1 1 calc GR . . . .
H19C H 0.551325 0.514705 0.526436 0.121 Uiso 1 1 calc GR . . . .
C26 C 0.4316(2) 0.250000 0.6851(5) 0.0834(15) Uani 1 2 d S T P . .
H26 H 0.393432 0.250000 0.683303 0.100 Uiso 1 2 calc RS T P . .
C27 C 0.4594(2) 0.250000 0.5826(5) 0.0813(14) Uani 1 2 d S T P . .
H27 H 0.440788 0.250000 0.508401 0.098 Uiso 1 2 calc RS T P . .
C24 C 0.5168(2) 0.250000 0.8032(5) 0.0824(15) Uani 1 2 d S T P . .
C25 C 0.4592(2) 0.250000 0.7976(5) 0.0874(16) Uani 1 2 d S T P . .
H25 H 0.438955 0.250000 0.869652 0.105 Uiso 1 2 calc RS T P . .
C28 C 0.5154(3) 0.250000 0.5843(5) 0.1022(19) Uani 1 2 d S T P . .
H28 H 0.535089 0.250000 0.511535 0.123 Uiso 1 2 calc RS T P . .
C29 C 0.5426(2) 0.250000 0.6944(5) 0.1028(19) Uani 1 2 d S T P . .
H29 H 0.580845 0.250000 0.693744 0.123 Uiso 1 2 calc RS T P . .
C30 C 0.5468(3) 0.250000 0.9233(5) 0.127(2) Uani 1 2 d S T P . .
H30A H 0.524468 0.221078 0.984255 0.191 Uiso 0.5 1 calc GR . . A -1
H30B H 0.554268 0.311466 0.947509 0.191 Uiso 0.5 1 calc GR . . A -1
H30C H 0.580752 0.217456 0.914852 0.191 Uiso 0.5 1 calc GR . . A -1
C2 C 0.75635(16) 0.7977(3) 0.6408(4) 0.0302(9) Uani 0.5 1 d . . . B -1
H2 H 0.765304 0.862249 0.631605 0.036 Uiso 0.5 1 calc R . . B -1
C4 C 0.77589(16) 0.7008(3) 0.8153(4) 0.0323(10) Uani 0.5 1 d . . . B -1
H4 H 0.762299 0.660927 0.880180 0.039 Uiso 0.5 1 calc R . . B -1
C8 C 0.78955(18) 0.6526(3) 0.6948(4) 0.0347(10) Uani 0.5 1 d . . . B -1
H8A H 0.818944 0.608597 0.703568 0.042 Uiso 0.5 1 calc R . . B -1
H8B H 0.757648 0.624176 0.657983 0.042 Uiso 0.5 1 calc R . . B -1
C5 C 0.83172(16) 0.747(2) 0.8426(4) 0.0439(16) Uani 0.5 1 d . . . B -1
H5A H 0.826943 0.800269 0.894040 0.053 Uiso 0.5 1 calc R . . B -1
H5B H 0.856923 0.705417 0.882024 0.053 Uiso 0.5 1 calc R . . B -1
C7 C 0.80741(15) 0.7364(7) 0.6279(4) 0.029(2) Uani 0.5 1 d . . . B -1
H7 H 0.819573 0.726095 0.543743 0.035 Uiso 0.5 1 calc R . . B -1
C3 C 0.73534(15) 0.7742(2) 0.7739(3) 0.0238(9) Uani 0.5 1 d . . . B -1
H3 H 0.736109 0.827426 0.827684 0.029 Uiso 0.5 1 calc R . . B -1
C6 C 0.85226(17) 0.7739(3) 0.7149(5) 0.0495(17) Uani 0.5 1 d . . . B -1
H6A H 0.887653 0.746447 0.697788 0.059 Uiso 0.5 1 calc R . . B -1
H6B H 0.855485 0.839370 0.707337 0.059 Uiso 0.5 1 calc R . . B -1
C1 C 0.70781(16) 0.7681(3) 0.5566(4) 0.0291(15) Uani 0.5 1 d . . . B .


_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 1.8972(17) 7_575 ?
Al1 N1 1.8972(17) . ?
Al1 C3 2.011(4) . ?
Al1 C1 2.054(4) . ?
Al1 C1 2.054(4) 7_575 ?
O1 C1 1.237(4) 7_575 ?
O1 C1 1.237(4) . ?
N1 C12 1.453(3) . ?
N1 C10 1.338(3) . ?
C12 C17 1.402(3) . ?
C12 C13 1.406(3) . ?
C10 C11 1.391(3) . ?
C10 C9 1.504(3) . ?
C17 C21 1.522(3) . ?
C17 C16 1.399(3) . ?
C13 C18 1.519(3) . ?
C13 C14 1.398(3) . ?
C11 H11 0.9300 . ?
C18 H18 0.9800 . ?
C18 C20 1.517(4) . ?
C18 C19 1.529(4) . ?
C21 H21 0.9800 . ?
C21 C23 1.521(4) . ?
C21 C22 1.528(3) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C15 1.379(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.375(4) . ?
C15 H15 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C27 1.310(7) . ?
C26 C25 1.403(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.364(7) . ?
C24 C25 1.403(7) . ?
C24 C29 1.347(7) . ?
C24 C30 1.505(7) . ?
C25 H25 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.376(8) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C2 H2 0.9800 . ?
C2 C7 1.542(8) . ?
C2 C3 1.583(6) . ?
C2 C1 1.561(6) . ?
C4 H4 0.9800 . ?
C4 C8 1.534(6) . ?
C4 C5 1.550(14) . ?
C4 C3 1.532(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.499(10) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.537(9) . ?
C7 H7 0.9800 . ?
C7 C6 1.551(7) . ?
C3 H3 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1 C1 0.532(9) 7_575 ?

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 N1 96.13(11) 7_575 . ?
N1 Al1 C3 113.44(11) 7_575 . ?
N1 Al1 C3 131.43(11) . . ?
N1 Al1 C1 127.35(13) 7_575 7_575 ?
N1 Al1 C1 114.46(13) 7_575 . ?
N1 Al1 C1 127.35(13) . . ?
N1 Al1 C1 114.47(13) . 7_575 ?
C3 Al1 C1 74.95(15) . . ?
C3 Al1 C1 77.66(15) . 7_575 ?
C1 Al1 C1 14.9(2) . 7_575 ?
C1 O1 C1 24.8(4) 7_575 . ?
C12 N1 Al1 115.84(12) . . ?
C10 N1 Al1 124.37(15) . . ?
C10 N1 C12 119.78(17) . . ?
C17 C12 N1 118.41(19) . . ?
C17 C12 C13 122.4(2) . . ?
C13 C12 N1 119.11(19) . . ?
N1 C10 C11 122.6(2) . . ?
N1 C10 C9 120.2(2) . . ?
C11 C10 C9 117.2(2) . . ?
C12 C17 C21 123.4(2) . . ?
C16 C17 C12 117.4(2) . . ?
C16 C17 C21 119.2(2) . . ?
C12 C13 C18 122.6(2) . . ?
C14 C13 C12 117.2(2) . . ?
C14 C13 C18 120.2(2) . . ?
C10 C11 C10 128.2(3) 7_575 . ?
C10 C11 H11 115.9 . . ?
C10 C11 H11 115.9 7_575 . ?
C13 C18 H18 107.7 . . ?
C13 C18 C19 110.7(2) . . ?
C20 C18 C13 113.3(2) . . ?
C20 C18 H18 107.7 . . ?
C20 C18 C19 109.5(2) . . ?
C19 C18 H18 107.7 . . ?
C17 C21 H21 107.8 . . ?
C17 C21 C22 111.1(2) . . ?
C23 C21 C17 112.7(2) . . ?
C23 C21 H21 107.8 . . ?
C23 C21 C22 109.4(2) . . ?
C22 C21 H21 107.8 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.4(2) . . ?
C15 C16 H16 119.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C26 H26 119.8 . . ?
C27 C26 C25 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C28 C27 H27 119.9 . . ?
C25 C24 C30 121.5(5) . . ?
C29 C24 C25 115.4(5) . . ?
C29 C24 C30 123.1(5) . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(5) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 C28 123.4(5) . . ?
C24 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C7 C2 H2 112.2 . . ?
C7 C2 C3 102.6(3) . . ?
C7 C2 C1 113.1(4) . . ?
C3 C2 H2 112.2 . . ?
C1 C2 H2 112.2 . . ?
C1 C2 C3 103.8(3) . . ?
C8 C4 H4 114.8 . . ?
C8 C4 C5 100.4(6) . . ?
C5 C4 H4 114.8 . . ?
C3 C4 H4 114.8 . . ?
C3 C4 C8 102.2(3) . . ?
C3 C4 C5 108.2(10) . . ?
C4 C8 H8A 112.6 . . ?
C4 C8 H8B 112.6 . . ?
H8A C8 H8B 110.1 . . ?
C7 C8 C4 95.9(4) . . ?
C7 C8 H8A 112.6 . . ?
C7 C8 H8B 112.6 . . ?
C4 C5 H5A 111.2 . . ?
C4 C5 H5B 111.2 . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 C4 102.8(5) . . ?
C6 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
C2 C7 H7 114.9 . . ?
C2 C7 C6 107.6(6) . . ?
C8 C7 C2 101.7(3) . . ?
C8 C7 H7 114.9 . . ?
C8 C7 C6 101.3(4) . . ?
C6 C7 H7 114.9 . . ?
Al1 C3 H3 111.9 . . ?
C2 C3 Al1 90.4(2) . . ?
C2 C3 H3 111.9 . . ?
C4 C3 Al1 124.9(2) . . ?
C4 C3 C2 102.6(3) . . ?
C4 C3 H3 111.9 . . ?
C5 C6 C7 103.8(6) . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
C7 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
O1 C1 Al1 145.0(3) . . ?
O1 C1 C2 123.6(3) . . ?
C2 C1 Al1 89.5(2) . . ?
C1 C1 Al1 82.57(12) 7_575 . ?
C1 C1 O1 77.6(2) 7_575 . ?
C1 C1 C2 106.2(2) 7_575 . ?

_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 1.278
_oxdiff_exptl_absorpt_empirical_full_min 0.817
