# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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#######################################################################

data_lel093
_database_code_depnum_ccdc_archive 'CCDC 2014629'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_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         'C32 H8 B F15 O2'
_chemical_formula_sum            'C32 H8 B F15 O2'
_chemical_formula_weight         720.19
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      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                   10.5437(15)
_cell_length_b                   9.6540(15)
_cell_length_c                   27.089(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.184(9)
_cell_angle_gamma                90
_cell_volume                     2735.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7071
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0600 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.9500.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45615
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.721
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3904
_reflns_number_total             6392
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.328
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6392
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.009
_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)+(0.0396P)²+1.1810P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_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
2. Rigid bond restraints
 C24, C25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C24 \\sim C25: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C1(H1), C2(H2), C4(H4), C5(H5), C3(H3), C6(H6), C7(H7)
;
_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
F15 F 0.65566(12) 0.95078(14) 0.17929(5) 0.0438(3) Uani 1 1 d . . . . .
O2 O 0.38400(12) 1.18247(14) 0.07527(5) 0.0257(3) Uani 1 1 d . . . . .
F5 F 0.08085(13) 1.17353(14) 0.20691(5) 0.0429(3) Uani 1 1 d . . . . .
F10 F 0.42029(12) 1.22228(16) 0.23081(5) 0.0459(4) Uani 1 1 d . . . . .
F6 F 0.65280(11) 1.20759(15) 0.09218(5) 0.0427(3) Uani 1 1 d . . . . .
F11 F 0.30675(13) 0.92299(14) 0.05224(5) 0.0520(4) Uani 1 1 d . . . . .
O1 O 0.30368(12) 1.08996(15) 0.14626(5) 0.0265(3) Uani 1 1 d . . . . .
F1 F 0.30702(13) 1.45771(14) 0.10541(5) 0.0472(4) Uani 1 1 d . . . . .
F7 F 0.83038(12) 1.37399(16) 0.14085(6) 0.0554(4) Uani 1 1 d . . . . .
F14 F 0.71467(12) 0.68928(14) 0.16114(6) 0.0570(4) Uani 1 1 d . . . . .
F4 F 0.05678(13) 1.38597(16) 0.26610(5) 0.0507(4) Uani 1 1 d . . . . .
F12 F 0.37316(15) 0.66528(15) 0.03245(5) 0.0547(4) Uani 1 1 d . . . . .
F9 F 0.59211(15) 1.39418(17) 0.27638(5) 0.0596(4) Uani 1 1 d . . . . .
F13 F 0.57409(13) 0.54317(13) 0.08771(6) 0.0507(4) Uani 1 1 d . . . . .
F8 F 0.79989(14) 1.47061(16) 0.23265(6) 0.0628(5) Uani 1 1 d . . . . .
C15 C 0.18934(18) 1.3053(2) 0.15160(7) 0.0256(5) Uani 1 1 d . . . . .
C32 C 0.58229(19) 0.8852(2) 0.14214(8) 0.0305(5) Uani 1 1 d . . . . .
C10 C 0.26799(19) 1.2136(2) 0.07358(7) 0.0240(4) Uani 1 1 d . . . . .
F3 F 0.15003(15) 1.63807(17) 0.24564(6) 0.0656(5) Uani 1 1 d . . . . .
C9 C 0.21108(18) 1.1752(2) 0.12019(7) 0.0243(4) Uani 1 1 d . . . . .
C27 C 0.47973(19) 0.9521(2) 0.11564(7) 0.0268(5) Uani 1 1 d . . . . .
F2 F 0.27471(17) 1.67001(16) 0.16408(7) 0.0735(5) Uani 1 1 d . . . . .
C14 C 0.08697(18) 1.0972(2) 0.10373(7) 0.0259(5) Uani 1 1 d . . . . .
C11 C 0.19081(19) 1.2730(2) 0.03121(7) 0.0264(5) Uani 1 1 d . . . . .
C16 C 0.2389(2) 1.4353(2) 0.14390(8) 0.0342(5) Uani 1 1 d . . . . .
C22 C 0.6353(2) 1.2518(2) 0.13836(8) 0.0322(5) Uani 1 1 d . . . . .
C8 C 0.0512(2) 0.9857(2) 0.13110(8) 0.0329(5) Uani 1 1 d . . . . .
H8 H 0.105594 0.954900 0.159593 0.039 Uiso 1 1 calc R . . . .
C20 C 0.12796(19) 1.2946(2) 0.19398(8) 0.0292(5) Uani 1 1 d . . . . .
C21 C 0.52780(19) 1.2082(2) 0.15870(8) 0.0284(5) Uani 1 1 d . . . . .
C13 C 0.01093(19) 1.1394(2) 0.06022(7) 0.0280(5) Uani 1 1 d . . . . .
C23 C 0.7267(2) 1.3382(2) 0.16236(9) 0.0373(6) Uani 1 1 d . . . . .
C31 C 0.6147(2) 0.7500(2) 0.13353(9) 0.0360(6) Uani 1 1 d . . . . .
C12 C 0.05898(19) 1.2432(2) 0.02667(7) 0.0287(5) Uani 1 1 d . . . . .
C26 C 0.5187(2) 1.2591(2) 0.20593(8) 0.0331(5) Uani 1 1 d . . . . .
C1 C 0.2438(2) 1.3569(2) -0.00291(8) 0.0327(5) Uani 1 1 d . . . . .
H1 H 0.333238 1.373610 0.000575 0.039 Uiso 1 1 calc R . . . .
C18 C 0.1623(2) 1.5310(3) 0.21543(9) 0.0428(6) Uani 1 1 d . . . . .
C19 C 0.1147(2) 1.4043(3) 0.22549(8) 0.0355(6) Uani 1 1 d . . . . .
C28 C 0.4125(2) 0.8711(2) 0.07927(8) 0.0332(5) Uani 1 1 d . . . . .
C2 C 0.1643(2) 1.4151(3) -0.04174(8) 0.0405(6) Uani 1 1 d . . . . .
H2 H 0.198317 1.473545 -0.065047 0.049 Uiso 1 1 calc R . . . .
C4 C -0.0175(2) 1.3031(3) -0.01332(8) 0.0386(6) Uani 1 1 d . . . . .
H4 H -0.106903 1.285585 -0.017852 0.046 Uiso 1 1 calc R . . . .
C24 C 0.7114(2) 1.3871(3) 0.20891(9) 0.0418(6) Uani 1 1 d . U . . .
C29 C 0.4432(2) 0.7368(2) 0.06881(8) 0.0362(5) Uani 1 1 d . . . . .
C30 C 0.5451(2) 0.6758(2) 0.09673(9) 0.0356(5) Uani 1 1 d . . . . .
C5 C -0.1051(2) 1.0715(3) 0.04730(8) 0.0367(6) Uani 1 1 d . . . . .
H5 H -0.159256 1.099725 0.018383 0.044 Uiso 1 1 calc R . . . .
C3 C 0.0351(2) 1.3876(3) -0.04637(9) 0.0439(6) Uani 1 1 d . . . . .
H3 H -0.019244 1.427994 -0.073137 0.053 Uiso 1 1 calc R . . . .
C6 C -0.1425(2) 0.9644(3) 0.07558(9) 0.0425(6) Uani 1 1 d . . . . .
H6 H -0.223123 0.921312 0.066639 0.051 Uiso 1 1 calc R . . . .
B1 B 0.4271(2) 1.1035(3) 0.12845(8) 0.0262(5) Uani 1 1 d . . . . .
C17 C 0.2252(2) 1.5468(3) 0.17421(9) 0.0435(6) Uani 1 1 d . . . . .
C25 C 0.6068(2) 1.3481(3) 0.23058(8) 0.0388(6) Uani 1 1 d . U . . .
C7 C -0.0638(2) 0.9194(3) 0.11686(9) 0.0409(6) Uani 1 1 d . . . . .
H7 H -0.088418 0.842845 0.135524 0.049 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
F15 C32 1.348(2) . ?
O2 C10 1.255(2) . ?
O2 B1 1.643(3) . ?
F5 C20 1.334(3) . ?
F10 C26 1.353(3) . ?
F6 C22 1.356(2) . ?
F11 C28 1.352(2) . ?
O1 C9 1.399(2) . ?
O1 B1 1.449(3) . ?
F1 C16 1.355(2) . ?
F7 C23 1.346(3) . ?
F14 C31 1.348(2) . ?
F4 C19 1.335(2) . ?
F12 C29 1.346(3) . ?
F9 C25 1.345(3) . ?
F13 C30 1.346(3) . ?
F8 C24 1.336(3) . ?
C15 C9 1.550(3) . ?
C15 C16 1.385(3) . ?
C15 C20 1.391(3) . ?
C32 C27 1.381(3) . ?
C32 C31 1.376(3) . ?
C10 C9 1.511(3) . ?
C10 C11 1.440(3) . ?
F3 C18 1.335(3) . ?
C9 C14 1.527(3) . ?
C27 C28 1.382(3) . ?
C27 B1 1.617(3) . ?
F2 C17 1.341(3) . ?
C14 C8 1.386(3) . ?
C14 C13 1.401(3) . ?
C11 C12 1.410(3) . ?
C11 C1 1.397(3) . ?
C16 C17 1.372(3) . ?
C22 C21 1.386(3) . ?
C22 C23 1.375(3) . ?
C8 C7 1.382(3) . ?
C20 C19 1.378(3) . ?
C21 C26 1.385(3) . ?
C21 B1 1.613(3) . ?
C13 C12 1.484(3) . ?
C13 C5 1.393(3) . ?
C23 C24 1.375(3) . ?
C31 C30 1.365(3) . ?
C12 C4 1.393(3) . ?
C26 C25 1.376(3) . ?
C1 C2 1.380(3) . ?
C18 C19 1.363(4) . ?
C18 C17 1.377(3) . ?
C28 C29 1.375(3) . ?
C2 C3 1.378(3) . ?
C4 C3 1.378(3) . ?
C24 C25 1.365(3) . ?
C29 C30 1.367(3) . ?
C5 C6 1.373(3) . ?
C6 C7 1.377(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
C10 O2 B1 107.73(15) . . ?
C9 O1 B1 112.21(15) . . ?
C16 C15 C9 124.54(18) . . ?
C16 C15 C20 114.50(19) . . ?
C20 C15 C9 120.61(19) . . ?
F15 C32 C27 120.5(2) . . ?
F15 C32 C31 116.11(19) . . ?
C31 C32 C27 123.4(2) . . ?
O2 C10 C9 113.44(17) . . ?
O2 C10 C11 125.14(18) . . ?
C11 C10 C9 121.33(17) . . ?
O1 C9 C15 109.96(15) . . ?
O1 C9 C10 103.97(15) . . ?
O1 C9 C14 112.11(17) . . ?
C10 C9 C15 111.17(17) . . ?
C10 C9 C14 107.01(16) . . ?
C14 C9 C15 112.30(16) . . ?
C32 C27 C28 113.8(2) . . ?
C32 C27 B1 125.36(19) . . ?
C28 C27 B1 120.37(18) . . ?
C8 C14 C9 120.48(18) . . ?
C8 C14 C13 120.69(19) . . ?
C13 C14 C9 118.82(19) . . ?
C12 C11 C10 116.16(18) . . ?
C1 C11 C10 121.68(19) . . ?
C1 C11 C12 122.15(19) . . ?
F1 C16 C15 120.46(19) . . ?
F1 C16 C17 116.1(2) . . ?
C17 C16 C15 123.4(2) . . ?
F6 C22 C21 118.90(19) . . ?
F6 C22 C23 117.3(2) . . ?
C23 C22 C21 123.8(2) . . ?
C7 C8 C14 119.9(2) . . ?
F5 C20 C15 120.57(19) . . ?
F5 C20 C19 116.16(19) . . ?
C19 C20 C15 123.3(2) . . ?
C22 C21 B1 120.50(19) . . ?
C26 C21 C22 114.5(2) . . ?
C26 C21 B1 125.03(19) . . ?
C14 C13 C12 120.55(18) . . ?
C5 C13 C14 117.8(2) . . ?
C5 C13 C12 121.34(19) . . ?
F7 C23 C22 120.7(2) . . ?
F7 C23 C24 120.2(2) . . ?
C22 C23 C24 119.1(2) . . ?
F14 C31 C32 120.8(2) . . ?
F14 C31 C30 119.2(2) . . ?
C30 C31 C32 120.0(2) . . ?
C11 C12 C13 119.53(18) . . ?
C4 C12 C11 116.9(2) . . ?
C4 C12 C13 123.2(2) . . ?
F10 C26 C21 120.86(19) . . ?
F10 C26 C25 115.8(2) . . ?
C25 C26 C21 123.3(2) . . ?
C2 C1 C11 119.0(2) . . ?
F3 C18 C19 120.4(2) . . ?
F3 C18 C17 120.3(2) . . ?
C19 C18 C17 119.2(2) . . ?
F4 C19 C20 120.1(2) . . ?
F4 C19 C18 120.1(2) . . ?
C18 C19 C20 119.8(2) . . ?
F11 C28 C27 119.42(19) . . ?
F11 C28 C29 115.95(19) . . ?
C29 C28 C27 124.6(2) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C4 C12 120.7(2) . . ?
F8 C24 C23 119.6(2) . . ?
F8 C24 C25 120.8(2) . . ?
C25 C24 C23 119.6(2) . . ?
F12 C29 C28 120.9(2) . . ?
F12 C29 C30 120.4(2) . . ?
C30 C29 C28 118.8(2) . . ?
F13 C30 C31 121.2(2) . . ?
F13 C30 C29 119.3(2) . . ?
C31 C30 C29 119.4(2) . . ?
C6 C5 C13 121.2(2) . . ?
C4 C3 C2 121.9(2) . . ?
C5 C6 C7 120.3(2) . . ?
O1 B1 O2 99.94(15) . . ?
O1 B1 C27 109.67(18) . . ?
O1 B1 C21 116.68(17) . . ?
C27 B1 O2 107.21(15) . . ?
C21 B1 O2 104.31(16) . . ?
C21 B1 C27 116.96(17) . . ?
F2 C17 C16 120.0(2) . . ?
F2 C17 C18 120.2(2) . . ?
C16 C17 C18 119.7(2) . . ?
F9 C25 C26 120.3(2) . . ?
F9 C25 C24 119.9(2) . . ?
C24 C25 C26 119.8(2) . . ?
C6 C7 C8 119.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mono-omit2_a
_database_code_depnum_ccdc_archive 'CCDC 2014632'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_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         'C46 H62 Al N2'
_chemical_formula_sum            'C46 H62 Al N2'
_chemical_formula_weight         669.95
_chemical_melting_point          ?
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.1189(8)
_cell_length_b                   16.7891(10)
_cell_length_c                   16.0151(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.618(3)
_cell_angle_gamma                90
_cell_volume                     3995.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.996
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1478 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.8461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       SHARD
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1386
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            109726
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.461
_diffrn_reflns_theta_min         2.426
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5074
_reflns_number_total             8145
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         8145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.030
_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)+(0.0402P)²+2.1183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1264
_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:
 C00F(H00F), C00G(H00G), C00V(H00V), C00X(H00X)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C00E(H00E), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00Q(H00Q), C00R(H00R), C00W(H00W), C00Z(H00Z), C010(H010)
2.c Idealised Me refined as rotating group:
 C00S(H00C,H00D,H00H), C00T(H00N,H00O,H00P), C011(H01A,H01B,H01C), C012(H01D,
 H01E,H01F), C013(H01G,H01H,H01I), C014(H01J,H01K,H01L), C015(H01M,H01N,H01O),
 C017(H01P,H01Q,H01R), C018(H01S,H01T,H01U), C019(H01V,H01W,H01X), C01A(H01Y,H,
 HA), C01B(H01Z,HB,HC), C01C(H01,HD,HE), C01D(H0AA,HF,HG)
;
_atom_sites_solution_hydrogens   mixed
_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
Al01 Al 0.18529(4) 0.27684(4) 0.50003(4) 0.02470(17) Uani 1 1 d . . . . .
N002 N 0.29966(11) 0.23431(10) 0.48060(10) 0.0209(4) Uani 1 1 d . . . . .
N003 N 0.26236(11) 0.34937(10) 0.58331(11) 0.0213(4) Uani 1 1 d . . . . .
C004 C 0.35435(13) 0.23832(13) 0.34542(14) 0.0229(5) Uani 1 1 d . . . . .
C005 C 0.43042(13) 0.34842(13) 0.65081(14) 0.0244(5) Uani 1 1 d . . . . .
C006 C 0.32617(13) 0.10971(13) 0.40731(14) 0.0230(5) Uani 1 1 d . . . . .
C007 C 0.35662(14) 0.07218(14) 0.34066(14) 0.0278(5) Uani 1 1 d . . . . .
H007 H 0.358270 0.015652 0.338875 0.033 Uiso 1 1 calc R . . . .
C008 C 0.32591(13) 0.19347(12) 0.41013(13) 0.0206(5) Uani 1 1 d . . . . .
C009 C 0.24846(13) 0.42267(13) 0.62684(14) 0.0234(5) Uani 1 1 d . . . . .
C00A C 0.59016(14) 0.31346(13) 0.65494(14) 0.0253(5) Uani 1 1 d . . . . .
C00B C 0.03839(14) 0.36279(13) 0.35859(15) 0.0290(5) Uani 1 1 d . . . . .
C00C C 0.49826(14) 0.30284(13) 0.62347(13) 0.0230(5) Uani 1 1 d . . . . .
C00D C 0.46444(14) 0.24648(13) 0.55983(14) 0.0273(5) Uani 1 1 d . . . . .
C00E C 0.38271(14) 0.19759(14) 0.27929(14) 0.0281(5) Uani 1 1 d . . . . .
H00E H 0.401181 0.227035 0.234841 0.034 Uiso 1 1 calc R . . . .
C00F C 0.29873(15) 0.05909(13) 0.47712(14) 0.0280(5) Uani 1 1 d . . . . .
H00F H 0.266706 0.094182 0.512319 0.034 Uiso 1 1 calc R . . . .
C00G C 0.36140(15) 0.32882(13) 0.34704(15) 0.0286(5) Uani 1 1 d . . . . .
H00G H 0.335635 0.348755 0.396320 0.034 Uiso 1 1 calc R . . . .
C00H C 0.25890(14) 0.49544(14) 0.58634(15) 0.0310(6) Uani 1 1 d . . . . .
C00I C 0.52379(14) 0.20095(14) 0.52529(15) 0.0305(6) Uani 1 1 d . . . . .
H00I H 0.502855 0.163160 0.482002 0.037 Uiso 1 1 calc R . . . .
C00J C 0.64957(14) 0.26465(14) 0.61864(16) 0.0321(6) Uani 1 1 d . . . . .
H00J H 0.712657 0.268768 0.638181 0.039 Uiso 1 1 calc R . . . .
C00K C 0.38458(14) 0.11555(14) 0.27686(15) 0.0297(6) Uani 1 1 d . . . . .
H00K H 0.404971 0.088940 0.231594 0.036 Uiso 1 1 calc R . . . .
C00L C 0.61301(15) 0.37281(14) 0.71824(15) 0.0312(6) Uani 1 1 d . . . . .
H00L H 0.674290 0.381220 0.743323 0.037 Uiso 1 1 calc R . . . .
C00M C 0.61663(14) 0.21156(14) 0.55555(16) 0.0323(6) Uani 1 1 d . . . . .
H00M H 0.658039 0.180672 0.531229 0.039 Uiso 1 1 calc R . . . .
C00N C 0.04453(15) 0.15737(15) 0.55875(15) 0.0322(6) Uani 1 1 d . . . . .
C00O C 0.13109(15) 0.32330(15) 0.38902(15) 0.0284(5) Uani 1 1 d . . . . .
C00P C 0.23073(13) 0.42052(14) 0.71017(15) 0.0288(6) Uani 1 1 d . . . . .
C00Q C 0.45498(14) 0.40699(13) 0.71053(14) 0.0277(5) Uani 1 1 d . . . . .
H00Q H 0.410848 0.439277 0.729254 0.033 Uiso 1 1 calc R . . . .
C00R C 0.54745(15) 0.41798(14) 0.74338(14) 0.0305(6) Uani 1 1 d . . . . .
H00R H 0.564783 0.458433 0.784627 0.037 Uiso 1 1 calc R . . . .
C00S C 0.30931(16) 0.36755(14) 0.26613(16) 0.0364(6) Uani 1 1 d . . . . .
H00C H 0.337882 0.353689 0.217902 0.055 Uiso 1 1 calc GR . . . .
H00D H 0.309625 0.425535 0.273194 0.055 Uiso 1 1 calc GR . . . .
H00H H 0.247086 0.348205 0.255536 0.055 Uiso 1 1 calc GR . . . .
C00T C -0.03427(15) 0.29956(14) 0.33645(16) 0.0371(6) Uani 1 1 d . . . . .
H00N H -0.017777 0.262997 0.294140 0.056 Uiso 1 1 calc GR . . . .
H00O H -0.091748 0.325231 0.313179 0.056 Uiso 1 1 calc GR . . . .
H00P H -0.040078 0.269744 0.387765 0.056 Uiso 1 1 calc GR . . . .
C00U C 0.34436(15) 0.31787(15) 0.60210(16) 0.0378(6) Uani 1 1 d . . . . .
C00V C 0.21594(15) 0.34383(15) 0.75545(15) 0.0361(6) Uani 1 1 d . . . . .
H00V H 0.227902 0.298377 0.718734 0.043 Uiso 1 1 calc R . . . .
C00W C 0.22790(15) 0.49271(16) 0.75253(17) 0.0383(6) Uani 1 1 d . . . . .
H00W H 0.216328 0.492628 0.808854 0.046 Uiso 1 1 calc R . . . .
C00X C 0.27695(17) 0.49961(15) 0.49666(16) 0.0400(7) Uani 1 1 d . . . . .
H00X H 0.258406 0.447464 0.468639 0.048 Uiso 1 1 calc R . . . .
C00Y C 0.13373(17) 0.20355(17) 0.57606(16) 0.0361(6) Uani 1 1 d . . . . .
C00Z C 0.25565(17) 0.56541(15) 0.63266(18) 0.0432(7) Uani 1 1 d . . . . .
H00Z H 0.263465 0.615161 0.606702 0.052 Uiso 1 1 calc R . . . .
C010 C 0.24147(17) 0.56406(16) 0.71466(19) 0.0458(7) Uani 1 1 d . . . . .
H010 H 0.241009 0.612415 0.745385 0.055 Uiso 1 1 calc R . . . .
C011 C 0.23503(16) -0.00837(15) 0.44130(17) 0.0405(7) Uani 1 1 d . . . . .
H01A H 0.184607 0.013401 0.400369 0.061 Uiso 1 1 calc GR . . . .
H01B H 0.212047 -0.034447 0.487731 0.061 Uiso 1 1 calc GR . . . .
H01C H 0.267585 -0.047331 0.412850 0.061 Uiso 1 1 calc GR . . . .
C012 C 0.03362(18) 0.11539(16) 0.47306(16) 0.0442(7) Uani 1 1 d . . . . .
H01D H 0.036802 0.154671 0.428450 0.066 Uiso 1 1 calc GR . . . .
H01E H -0.024802 0.088360 0.461157 0.066 Uiso 1 1 calc GR . . . .
H01F H 0.081854 0.076135 0.474488 0.066 Uiso 1 1 calc GR . . . .
C013 C 0.46067(16) 0.35489(15) 0.35987(17) 0.0414(7) Uani 1 1 d . . . . .
H01G H 0.493277 0.333575 0.413809 0.062 Uiso 1 1 calc GR . . . .
H01H H 0.464101 0.413182 0.360903 0.062 Uiso 1 1 calc GR . . . .
H01I H 0.487783 0.334508 0.313061 0.062 Uiso 1 1 calc GR . . . .
C014 C 0.01565(17) 0.41721(16) 0.42781(18) 0.0475(7) Uani 1 1 d . . . . .
H01J H 0.010534 0.385444 0.478036 0.071 Uiso 1 1 calc GR . . . .
H01K H -0.041617 0.444237 0.406956 0.071 Uiso 1 1 calc GR . . . .
H01L H 0.063394 0.456943 0.442942 0.071 Uiso 1 1 calc GR . . . .
C015 C 0.04091(18) 0.41091(16) 0.27846(18) 0.0504(7) Uani 1 1 d . . . . .
H01M H 0.088472 0.451195 0.290380 0.076 Uiso 1 1 calc GR . . . .
H01N H -0.017264 0.437206 0.259957 0.076 Uiso 1 1 calc GR . . . .
H01O H 0.053158 0.375280 0.233462 0.076 Uiso 1 1 calc GR . . . .
C016 C 0.36487(15) 0.25192(18) 0.54849(17) 0.0509(8) Uani 1 1 d . . . . .
C017 C 0.27925(18) 0.33564(18) 0.84121(16) 0.0485(7) Uani 1 1 d . . . . .
H01P H 0.341787 0.337983 0.832816 0.073 Uiso 1 1 calc GR . . . .
H01Q H 0.268456 0.284503 0.867096 0.073 Uiso 1 1 calc GR . . . .
H01R H 0.268097 0.379171 0.878698 0.073 Uiso 1 1 calc GR . . . .
C018 C 0.38093(17) 0.02343(17) 0.53521(17) 0.0477(7) Uani 1 1 d . . . . .
H01S H 0.415206 -0.008902 0.501369 0.072 Uiso 1 1 calc GR . . . .
H01T H 0.361082 -0.010107 0.578335 0.072 Uiso 1 1 calc GR . . . .
H01U H 0.419143 0.066459 0.563131 0.072 Uiso 1 1 calc GR . . . .
C019 C 0.04307(19) 0.09417(18) 0.62779(18) 0.0557(8) Uani 1 1 d . . . . .
H01V H 0.090195 0.054608 0.625413 0.084 Uiso 1 1 calc GR . . . .
H01W H -0.015764 0.067806 0.618285 0.084 Uiso 1 1 calc GR . . . .
H01X H 0.053838 0.119776 0.683742 0.084 Uiso 1 1 calc GR . . . .
C01A C -0.03415(18) 0.21418(18) 0.56034(19) 0.0546(8) Uani 1 1 d . . . . .
H01Y H -0.029478 0.236645 0.617465 0.082 Uiso 1 1 calc GR . . . .
H H -0.090977 0.185006 0.545135 0.082 Uiso 1 1 calc GR . . . .
HA H -0.032422 0.257314 0.519442 0.082 Uiso 1 1 calc GR . . . .
C01B C 0.37682(18) 0.51116(18) 0.49527(18) 0.0527(8) Uani 1 1 d . . . . .
H01Z H 0.397536 0.561129 0.524003 0.079 Uiso 1 1 calc GR . . . .
HB H 0.385915 0.513199 0.436282 0.079 Uiso 1 1 calc GR . . . .
HC H 0.411125 0.466586 0.524634 0.079 Uiso 1 1 calc GR . . . .
C01C C 0.11799(18) 0.3377(2) 0.76780(19) 0.0586(9) Uani 1 1 d . . . . .
H01 H 0.105321 0.380545 0.805485 0.088 Uiso 1 1 calc GR . . . .
HD H 0.108363 0.286055 0.793165 0.088 Uiso 1 1 calc GR . . . .
HE H 0.077661 0.342661 0.712643 0.088 Uiso 1 1 calc GR . . . .
C01D C 0.22315(19) 0.56480(18) 0.44351(19) 0.0614(9) Uani 1 1 d . . . . .
H0AA H 0.159538 0.560226 0.447842 0.092 Uiso 1 1 calc GR . . . .
HF H 0.229437 0.558950 0.383995 0.092 Uiso 1 1 calc GR . . . .
HG H 0.245941 0.617101 0.464547 0.092 Uiso 1 1 calc GR . . . .
H00A H 0.1762(16) 0.3625(15) 0.3827(15) 0.042(7) Uiso 1 1 d . . . . .
H00S H 0.185(2) 0.1605(19) 0.5974(19) 0.081(10) Uiso 1 1 d . . . . .
H00B H 0.1407(15) 0.2791(15) 0.3467(15) 0.041(7) Uiso 1 1 d . . . . .
H00T H 0.1332(19) 0.2358(18) 0.6274(19) 0.074(10) Uiso 1 1 d . . . . .


_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
Al01 N002 1.9480(17) . ?
Al01 N003 2.0117(17) . ?
Al01 C00O 1.976(2) . ?
Al01 C00Y 1.989(3) . ?
N002 C008 1.437(3) . ?
N002 C016 1.359(3) . ?
N003 C009 1.449(3) . ?
N003 C00U 1.330(3) . ?
C004 C008 1.411(3) . ?
C004 C00E 1.393(3) . ?
C004 C00G 1.523(3) . ?
C005 C00C 1.412(3) . ?
C005 C00Q 1.374(3) . ?
C005 C00U 1.480(3) . ?
C006 C007 1.389(3) . ?
C006 C008 1.407(3) . ?
C006 C00F 1.522(3) . ?
C007 C00K 1.383(3) . ?
C009 C00H 1.406(3) . ?
C009 C00P 1.409(3) . ?
C00A C00C 1.399(3) . ?
C00A C00J 1.417(3) . ?
C00A C00L 1.418(3) . ?
C00B C00O 1.546(3) . ?
C00B C00T 1.522(3) . ?
C00B C014 1.524(3) . ?
C00B C015 1.523(3) . ?
C00C C00D 1.415(3) . ?
C00D C00I 1.371(3) . ?
C00D C016 1.485(3) . ?
C00E C00K 1.378(3) . ?
C00F C011 1.528(3) . ?
C00F C018 1.531(3) . ?
C00G C00S 1.532(3) . ?
C00G C013 1.540(3) . ?
C00H C00X 1.512(3) . ?
C00H C00Z 1.395(3) . ?
C00I C00M 1.409(3) . ?
C00J C00M 1.370(3) . ?
C00L C00R 1.366(3) . ?
C00N C00Y 1.536(3) . ?
C00N C012 1.524(3) . ?
C00N C019 1.536(3) . ?
C00N C01A 1.528(3) . ?
C00P C00V 1.514(3) . ?
C00P C00W 1.393(3) . ?
C00Q C00R 1.412(3) . ?
C00U C016 1.469(3) . ?
C00V C017 1.529(3) . ?
C00V C01C 1.533(3) . ?
C00W C010 1.375(4) . ?
C00X C01B 1.527(4) . ?
C00X C01D 1.526(4) . ?
C00Z C010 1.369(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
N002 Al01 N003 84.55(7) . . ?
N002 Al01 C00O 103.54(9) . . ?
N002 Al01 C00Y 109.31(10) . . ?
C00O Al01 N003 116.81(10) . . ?
C00O Al01 C00Y 130.61(11) . . ?
C00Y Al01 N003 102.30(9) . . ?
C008 N002 Al01 132.99(13) . . ?
C016 N002 Al01 109.09(14) . . ?
C016 N002 C008 117.86(17) . . ?
C009 N003 Al01 135.69(13) . . ?
C00U N003 Al01 108.13(14) . . ?
C00U N003 C009 116.14(17) . . ?
C008 C004 C00G 123.4(2) . . ?
C00E C004 C008 118.3(2) . . ?
C00E C004 C00G 118.2(2) . . ?
C00C C005 C00U 105.48(19) . . ?
C00Q C005 C00C 119.01(19) . . ?
C00Q C005 C00U 135.5(2) . . ?
C007 C006 C008 118.8(2) . . ?
C007 C006 C00F 119.0(2) . . ?
C008 C006 C00F 122.1(2) . . ?
C00K C007 C006 121.3(2) . . ?
C004 C008 N002 119.20(18) . . ?
C006 C008 N002 120.32(19) . . ?
C006 C008 C004 120.4(2) . . ?
C00H C009 N003 118.54(19) . . ?
C00H C009 C00P 121.1(2) . . ?
C00P C009 N003 120.2(2) . . ?
C00C C00A C00J 116.2(2) . . ?
C00C C00A C00L 116.2(2) . . ?
C00J C00A C00L 127.6(2) . . ?
C00T C00B C00O 110.36(19) . . ?
C00T C00B C014 109.7(2) . . ?
C00T C00B C015 107.6(2) . . ?
C014 C00B C00O 109.92(19) . . ?
C015 C00B C00O 109.3(2) . . ?
C015 C00B C014 109.8(2) . . ?
C005 C00C C00D 113.50(18) . . ?
C00A C00C C005 123.3(2) . . ?
C00A C00C C00D 123.2(2) . . ?
C00C C00D C016 105.70(19) . . ?
C00I C00D C00C 119.1(2) . . ?
C00I C00D C016 135.2(2) . . ?
C00K C00E C004 121.5(2) . . ?
C006 C00F C011 112.11(19) . . ?
C006 C00F C018 111.37(18) . . ?
C011 C00F C018 108.9(2) . . ?
C004 C00G C00S 112.69(19) . . ?
C004 C00G C013 110.44(19) . . ?
C00S C00G C013 109.19(19) . . ?
C009 C00H C00X 122.3(2) . . ?
C00Z C00H C009 117.9(2) . . ?
C00Z C00H C00X 119.8(2) . . ?
C00D C00I C00M 118.4(2) . . ?
C00M C00J C00A 120.5(2) . . ?
C00E C00K C007 119.6(2) . . ?
C00R C00L C00A 120.4(2) . . ?
C00J C00M C00I 122.6(2) . . ?
C012 C00N C00Y 110.0(2) . . ?
C012 C00N C019 108.4(2) . . ?
C012 C00N C01A 110.4(2) . . ?
C019 C00N C00Y 110.3(2) . . ?
C01A C00N C00Y 110.0(2) . . ?
C01A C00N C019 107.7(2) . . ?
C00B C00O Al01 130.89(17) . . ?
C009 C00P C00V 123.1(2) . . ?
C00W C00P C009 117.8(2) . . ?
C00W C00P C00V 119.1(2) . . ?
C005 C00Q C00R 118.3(2) . . ?
C00L C00R C00Q 122.7(2) . . ?
N003 C00U C005 132.3(2) . . ?
N003 C00U C016 117.12(19) . . ?
C016 C00U C005 108.03(19) . . ?
C00P C00V C017 112.5(2) . . ?
C00P C00V C01C 110.5(2) . . ?
C017 C00V C01C 109.7(2) . . ?
C010 C00W C00P 121.5(3) . . ?
C00H C00X C01B 111.8(2) . . ?
C00H C00X C01D 113.1(2) . . ?
C01D C00X C01B 109.1(2) . . ?
C00N C00Y Al01 129.20(18) . . ?
C010 C00Z C00H 121.5(3) . . ?
C00Z C010 C00W 120.0(2) . . ?
N002 C016 C00D 130.8(2) . . ?
N002 C016 C00U 115.6(2) . . ?
C00U C016 C00D 107.05(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2scans-cut_a
_database_code_depnum_ccdc_archive 'CCDC 2014670'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_2scans-cut_a        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.937 Why?
RESPONSE: small crystal
;
# Added during the CSD deposition process: Tuesday 07 July 2020 03:36 PM
# end Validation Reply Form

_audit_creation_date             2020-07-07
_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         'C44 H59 Al N2'
_chemical_formula_sum            'C44 H59 Al N2'
_chemical_formula_weight         642.91
_chemical_melting_point          ?
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      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                   10.512(2)
_cell_length_b                   10.8916(17)
_cell_length_c                   18.272(4)
_cell_angle_alpha                100.781(12)
_cell_angle_beta                 103.053(14)
_cell_angle_gamma                102.431(13)
_cell_volume                     1928.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4793
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1868 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.4284.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Shard
_exptl_crystal_F_000             700
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.1581
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17144
_diffrn_reflns_point_group_measured_fraction_full 0.937
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.448
_diffrn_reflns_theta_min         1.976
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4454
_reflns_number_total             8522
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      0.932
_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)+(0.0540P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1827
_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:
 C00I(H00I), C00K(H00K), C00L(H00L), C00T(H00T), C00U(H00U), C00W(H00W),
 C010(H010)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00H(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
2.d Idealised Me refined as rotating group:
 C00V(H00E,H00F,H00H), C011(H01A,H01B,H01C), C012(H01D,H01E,H01F), C013(H01G,
 H01H,H01I), C014(H01J,H01K,H01L), C015(H01M,H01N,H01O), C016(H01P,H01Q,H01R),
 C017(H01S,H01T,H01U), C018(H01V,H01W,H01X), C019(H01Y,H,HA), C01A(H01Z,HB,HC),
 C01B(H01,HD,HE)
;
_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
Al01 Al 0.24267(8) 0.36851(7) 0.24289(4) 0.0280(2) Uani 1 1 d . . . . .
N002 N 0.4250(2) 0.37281(17) 0.22838(11) 0.0242(5) Uani 1 1 d . . . . .
N003 N 0.27827(19) 0.25474(18) 0.30625(11) 0.0244(5) Uani 1 1 d . . . . .
C004 C 0.6121(2) 0.2037(2) 0.33844(13) 0.0261(6) Uani 1 1 d . . . . .
C005 C 0.1981(2) 0.1728(2) 0.34097(14) 0.0242(6) Uani 1 1 d . . . . .
C006 C 0.6204(2) 0.2959(2) 0.29351(14) 0.0275(6) Uani 1 1 d . . . . .
C007 C 0.4916(3) 0.3292(2) 0.28217(14) 0.0272(6) Uani 1 1 d . . . . .
C008 C 0.4899(2) 0.1801(2) 0.35979(13) 0.0264(6) Uani 1 1 d . . . . .
C009 C 0.4863(2) 0.3966(2) 0.16757(14) 0.0266(6) Uani 1 1 d . . . . .
C00A C 0.5530(3) 0.5237(2) 0.16972(15) 0.0312(6) Uani 1 1 d . . . . .
C00B C 0.7116(3) 0.1404(2) 0.35653(14) 0.0314(6) Uani 1 1 d . . . . .
C00C C 0.1271(2) 0.0452(2) 0.29748(14) 0.0278(6) Uani 1 1 d . . . . .
C00D C 0.0920(3) 0.2838(2) 0.14899(14) 0.0324(6) Uani 1 1 d . . . . .
H00A H 0.119222 0.213567 0.118739 0.039 Uiso 1 1 calc R . . . .
H00B H 0.014295 0.241511 0.165858 0.039 Uiso 1 1 calc R . . . .
C00E C 0.1966(3) 0.2138(2) 0.41863(14) 0.0285(6) Uani 1 1 d . . . . .
C00F C 0.4783(3) 0.2898(2) 0.10856(15) 0.0327(6) Uani 1 1 d . . . . .
C00G C 0.6842(3) 0.0452(2) 0.39801(15) 0.0358(7) Uani 1 1 d . . . . .
H00G H 0.749491 -0.000290 0.412928 0.043 Uiso 1 1 calc R . . . .
C00H C 0.2630(3) 0.5453(2) 0.30315(16) 0.0354(7) Uani 1 1 d . . . . .
H00C H 0.350605 0.571964 0.343812 0.042 Uiso 1 1 calc R . . . .
H00D H 0.270336 0.603806 0.267928 0.042 Uiso 1 1 calc R . . . .
C00I C 0.2642(3) 0.3509(2) 0.46702(15) 0.0360(7) Uani 1 1 d . . . . .
H00I H 0.291759 0.405366 0.431904 0.043 Uiso 1 1 calc R . . . .
C00J C 0.7334(3) 0.3284(2) 0.26827(15) 0.0343(7) Uani 1 1 d . . . . .
H00J H 0.741653 0.390285 0.238034 0.041 Uiso 1 1 calc R . . . .
C00K C 0.5600(3) 0.6396(2) 0.23219(16) 0.0356(7) Uani 1 1 d . . . . .
H00K H 0.503904 0.608362 0.265911 0.043 Uiso 1 1 calc R . . . .
C00L C 0.1230(3) -0.0033(2) 0.21367(15) 0.0359(7) Uani 1 1 d . . . . .
H00L H 0.157219 0.074155 0.194515 0.043 Uiso 1 1 calc R . . . .
C00M C 0.1340(3) 0.1238(3) 0.45208(16) 0.0362(7) Uani 1 1 d . . . . .
H00M H 0.135334 0.149443 0.504933 0.043 Uiso 1 1 calc R . . . .
C00N C 0.4659(3) 0.0854(2) 0.39871(14) 0.0322(6) Uani 1 1 d . . . . .
H00N H 0.384145 0.065347 0.413318 0.039 Uiso 1 1 calc R . . . .
C00O C 0.0640(3) -0.0400(2) 0.33439(16) 0.0356(7) Uani 1 1 d . . . . .
H00O H 0.015877 -0.126218 0.305788 0.043 Uiso 1 1 calc R . . . .
C00P C 0.5648(3) 0.0184(3) 0.41663(15) 0.0376(7) Uani 1 1 d . . . . .
H00P H 0.547414 -0.048277 0.442827 0.045 Uiso 1 1 calc R . . . .
C00Q C 0.8367(3) 0.2676(3) 0.28841(17) 0.0421(7) Uani 1 1 d . . . . .
H00Q H 0.916273 0.290686 0.272065 0.051 Uiso 1 1 calc R . . . .
C00R C 0.0696(3) -0.0026(3) 0.41093(17) 0.0397(7) Uani 1 1 d . . . . .
H00R H 0.029148 -0.063432 0.435721 0.048 Uiso 1 1 calc R . . . .
C00S C 0.8271(3) 0.1763(3) 0.33066(16) 0.0396(7) Uani 1 1 d . . . . .
H00S H 0.899062 0.137003 0.342580 0.048 Uiso 1 1 calc R . . . .
C00T C 0.1546(3) 0.5712(2) 0.34268(16) 0.0377(7) Uani 1 1 d . . . . .
H00T H 0.125794 0.495676 0.364659 0.045 Uiso 1 1 calc R . . . .
C00U C 0.4187(3) 0.2770(3) 0.33522(17) 0.0377(7) Uani 1 1 d . . . . .
H00U H 0.445190 0.350133 0.382635 0.045 Uiso 1 1 calc R . . . .
C00V C 0.2160(3) -0.0910(3) 0.20547(16) 0.0424(7) Uani 1 1 d . . . . .
H00E H 0.308935 -0.043768 0.236052 0.064 Uiso 1 1 calc GR . . . .
H00F H 0.213542 -0.118140 0.150794 0.064 Uiso 1 1 calc GR . . . .
H00H H 0.185641 -0.167746 0.224264 0.064 Uiso 1 1 calc GR . . . .
C00W C 0.0394(3) 0.3608(3) 0.09318(16) 0.0381(7) Uani 1 1 d . . . . .
H00W H 0.014465 0.434279 0.123187 0.046 Uiso 1 1 calc R . . . .
C00X C 0.6173(3) 0.5401(3) 0.11244(17) 0.0457(8) Uani 1 1 d . . . . .
H00X H 0.664683 0.624999 0.112730 0.055 Uiso 1 1 calc R . . . .
C00Y C 0.5442(3) 0.3132(3) 0.05321(16) 0.0444(8) Uani 1 1 d . . . . .
H00Y H 0.541132 0.242677 0.012814 0.053 Uiso 1 1 calc R . . . .
C00Z C 0.6146(3) 0.4370(3) 0.05532(18) 0.0512(8) Uani 1 1 d . . . . .
H00Z H 0.660939 0.450827 0.017334 0.061 Uiso 1 1 calc R . . . .
C010 C 0.4013(3) 0.1520(2) 0.10234(16) 0.0427(8) Uani 1 1 d . . . . .
H010 H 0.356556 0.154127 0.145236 0.051 Uiso 1 1 calc R . . . .
C011 C 0.1682(3) 0.4096(3) 0.50601(17) 0.0531(9) Uani 1 1 d . . . . .
H01A H 0.083604 0.400318 0.466836 0.080 Uiso 1 1 calc GR . . . .
H01B H 0.211509 0.501849 0.530717 0.080 Uiso 1 1 calc GR . . . .
H01C H 0.148450 0.364152 0.545308 0.080 Uiso 1 1 calc GR . . . .
C012 C 0.3915(3) 0.3570(3) 0.52879(17) 0.0540(9) Uani 1 1 d . . . . .
H01D H 0.367100 0.303235 0.563586 0.081 Uiso 1 1 calc GR . . . .
H01E H 0.433976 0.446993 0.558670 0.081 Uiso 1 1 calc GR . . . .
H01F H 0.455182 0.324530 0.503851 0.081 Uiso 1 1 calc GR . . . .
C013 C 0.7041(3) 0.7023(3) 0.28277(18) 0.0520(8) Uani 1 1 d . . . . .
H01G H 0.738308 0.638857 0.307497 0.078 Uiso 1 1 calc GR . . . .
H01H H 0.705305 0.776627 0.322775 0.078 Uiso 1 1 calc GR . . . .
H01I H 0.761791 0.731763 0.250740 0.078 Uiso 1 1 calc GR . . . .
C014 C 0.0310(3) 0.5812(3) 0.28580(19) 0.0484(8) Uani 1 1 d . . . . .
H01J H 0.056414 0.654075 0.262892 0.073 Uiso 1 1 calc GR . . . .
H01K H -0.037224 0.595462 0.312810 0.073 Uiso 1 1 calc GR . . . .
H01L H -0.006651 0.500563 0.244743 0.073 Uiso 1 1 calc GR . . . .
C015 C -0.0866(3) 0.2775(3) 0.03001(18) 0.0579(10) Uani 1 1 d . . . . .
H01M H -0.065717 0.202070 0.001778 0.087 Uiso 1 1 calc GR . . . .
H01N H -0.116418 0.328672 -0.005998 0.087 Uiso 1 1 calc GR . . . .
H01O H -0.159026 0.248127 0.053529 0.087 Uiso 1 1 calc GR . . . .
C016 C 0.4949(3) 0.0636(3) 0.11208(18) 0.0536(9) Uani 1 1 d . . . . .
H01P H 0.543577 0.063104 0.072239 0.080 Uiso 1 1 calc GR . . . .
H01Q H 0.441068 -0.024696 0.106724 0.080 Uiso 1 1 calc GR . . . .
H01R H 0.560197 0.095632 0.163564 0.080 Uiso 1 1 calc GR . . . .
C017 C 0.2905(3) 0.0957(3) 0.02597(19) 0.0625(10) Uani 1 1 d . . . . .
H01S H 0.228399 0.151024 0.021101 0.094 Uiso 1 1 calc GR . . . .
H01T H 0.240089 0.008115 0.024860 0.094 Uiso 1 1 calc GR . . . .
H01U H 0.331571 0.091580 -0.017212 0.094 Uiso 1 1 calc GR . . . .
C018 C -0.0203(3) -0.0712(3) 0.16276(18) 0.0593(9) Uani 1 1 d . . . . .
H01V H -0.052828 -0.153294 0.175876 0.089 Uiso 1 1 calc GR . . . .
H01W H -0.020282 -0.088439 0.108159 0.089 Uiso 1 1 calc GR . . . .
H01X H -0.080048 -0.015498 0.171416 0.089 Uiso 1 1 calc GR . . . .
C019 C 0.5019(3) 0.7406(3) 0.1978(2) 0.0620(10) Uani 1 1 d . . . . .
H01Y H 0.557040 0.774851 0.165744 0.093 Uiso 1 1 calc GR . . . .
H H 0.503004 0.811723 0.239879 0.093 Uiso 1 1 calc GR . . . .
HA H 0.408384 0.699767 0.165783 0.093 Uiso 1 1 calc GR . . . .
C01A C 0.2091(3) 0.6933(3) 0.4099(2) 0.0639(10) Uani 1 1 d . . . . .
H01Z H 0.283984 0.682562 0.448963 0.096 Uiso 1 1 calc GR . . . .
HB H 0.136445 0.706820 0.433257 0.096 Uiso 1 1 calc GR . . . .
HC H 0.241718 0.768485 0.390305 0.096 Uiso 1 1 calc GR . . . .
C01B C 0.1473(3) 0.4171(3) 0.0573(2) 0.0687(11) Uani 1 1 d . . . . .
H01 H 0.221900 0.481822 0.097636 0.103 Uiso 1 1 calc GR . . . .
HD H 0.108459 0.458494 0.017765 0.103 Uiso 1 1 calc GR . . . .
HE H 0.181693 0.347650 0.033368 0.103 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
Al01 N002 1.985(2) . ?
Al01 N003 1.886(2) . ?
Al01 C00D 1.963(3) . ?
Al01 C00H 1.973(3) . ?
N002 C007 1.300(3) . ?
N002 C009 1.441(3) . ?
N003 C005 1.427(3) . ?
N003 C00U 1.401(3) . ?
C004 C006 1.411(3) . ?
C004 C008 1.411(3) . ?
C004 C00B 1.385(4) . ?
C005 C00C 1.412(3) . ?
C005 C00E 1.410(3) . ?
C006 C007 1.456(4) . ?
C006 C00J 1.370(3) . ?
C007 C00U 1.484(3) . ?
C008 C00N 1.370(3) . ?
C008 C00U 1.497(3) . ?
C009 C00A 1.400(3) . ?
C009 C00F 1.404(3) . ?
C00A C00K 1.511(4) . ?
C00A C00X 1.386(4) . ?
C00B C00G 1.413(3) . ?
C00B C00S 1.405(4) . ?
C00C C00L 1.511(3) . ?
C00C C00O 1.389(3) . ?
C00D C00W 1.521(3) . ?
C00E C00I 1.510(3) . ?
C00E C00M 1.377(3) . ?
C00F C00Y 1.380(4) . ?
C00F C010 1.514(3) . ?
C00G C00P 1.360(4) . ?
C00H C00T 1.527(4) . ?
C00I C011 1.539(4) . ?
C00I C012 1.523(4) . ?
C00J C00Q 1.405(4) . ?
C00K C013 1.517(4) . ?
C00K C019 1.534(4) . ?
C00L C00V 1.519(4) . ?
C00L C018 1.520(4) . ?
C00M C00R 1.379(4) . ?
C00N C00P 1.408(4) . ?
C00O C00R 1.366(4) . ?
C00Q C00S 1.369(4) . ?
C00T C014 1.508(4) . ?
C00T C01A 1.532(4) . ?
C00W C015 1.520(4) . ?
C00W C01B 1.510(4) . ?
C00X C00Z 1.373(4) . ?
C00Y C00Z 1.380(4) . ?
C010 C016 1.522(4) . ?
C010 C017 1.523(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
N003 Al01 N002 85.26(9) . . ?
N003 Al01 C00D 112.61(10) . . ?
N003 Al01 C00H 112.79(11) . . ?
C00D Al01 N002 114.39(11) . . ?
C00D Al01 C00H 121.44(12) . . ?
C00H Al01 N002 104.31(10) . . ?
C007 N002 Al01 108.82(16) . . ?
C007 N002 C009 117.0(2) . . ?
C009 N002 Al01 133.56(16) . . ?
C005 N003 Al01 134.26(16) . . ?
C00U N003 Al01 109.41(15) . . ?
C00U N003 C005 115.09(19) . . ?
C008 C004 C006 112.6(2) . . ?
C00B C004 C006 123.1(2) . . ?
C00B C004 C008 124.3(2) . . ?
C00C C005 N003 118.4(2) . . ?
C00E C005 N003 121.4(2) . . ?
C00E C005 C00C 120.1(2) . . ?
C004 C006 C007 105.5(2) . . ?
C00J C006 C004 119.2(2) . . ?
C00J C006 C007 135.1(2) . . ?
N002 C007 C006 132.1(2) . . ?
N002 C007 C00U 117.8(2) . . ?
C006 C007 C00U 108.8(2) . . ?
C004 C008 C00U 106.6(2) . . ?
C00N C008 C004 117.9(2) . . ?
C00N C008 C00U 135.4(2) . . ?
C00A C009 N002 119.5(2) . . ?
C00A C009 C00F 122.4(2) . . ?
C00F C009 N002 118.2(2) . . ?
C009 C00A C00K 122.8(2) . . ?
C00X C00A C009 117.0(3) . . ?
C00X C00A C00K 120.2(2) . . ?
C004 C00B C00G 116.1(2) . . ?
C004 C00B C00S 116.6(2) . . ?
C00S C00B C00G 127.3(3) . . ?
C005 C00C C00L 122.4(2) . . ?
C00O C00C C005 118.5(2) . . ?
C00O C00C C00L 119.1(2) . . ?
C00W C00D Al01 121.11(17) . . ?
C005 C00E C00I 122.7(2) . . ?
C00M C00E C005 118.3(2) . . ?
C00M C00E C00I 118.9(2) . . ?
C009 C00F C010 123.7(2) . . ?
C00Y C00F C009 117.5(2) . . ?
C00Y C00F C010 118.8(2) . . ?
C00P C00G C00B 120.2(3) . . ?
C00T C00H Al01 119.51(17) . . ?
C00E C00I C011 112.2(2) . . ?
C00E C00I C012 111.2(2) . . ?
C012 C00I C011 109.3(2) . . ?
C006 C00J C00Q 118.0(2) . . ?
C00A C00K C013 111.4(2) . . ?
C00A C00K C019 111.7(2) . . ?
C013 C00K C019 109.9(2) . . ?
C00C C00L C00V 111.5(2) . . ?
C00C C00L C018 112.2(2) . . ?
C00V C00L C018 110.6(2) . . ?
C00E C00M C00R 121.8(2) . . ?
C008 C00N C00P 118.7(2) . . ?
C00R C00O C00C 121.4(2) . . ?
C00G C00P C00N 122.7(2) . . ?
C00S C00Q C00J 122.5(3) . . ?
C00O C00R C00M 119.7(2) . . ?
C00Q C00S C00B 120.4(3) . . ?
C00H C00T C01A 112.0(2) . . ?
C014 C00T C00H 111.7(2) . . ?
C014 C00T C01A 109.9(2) . . ?
N003 C00U C007 111.3(2) . . ?
N003 C00U C008 125.8(2) . . ?
C007 C00U C008 103.9(2) . . ?
C015 C00W C00D 111.3(2) . . ?
C01B C00W C00D 110.9(2) . . ?
C01B C00W C015 110.0(3) . . ?
C00Z C00X C00A 121.9(3) . . ?
C00Z C00Y C00F 121.4(3) . . ?
C00X C00Z C00Y 119.8(3) . . ?
C00F C010 C016 112.0(2) . . ?
C00F C010 C017 111.6(3) . . ?
C016 C010 C017 109.9(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ab001_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2014630'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-07-07 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_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         'C40 H50 Al N2'
_chemical_formula_sum            'C40 H50 Al N2'
_chemical_formula_weight         585.80
_chemical_melting_point          ?
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   28.0570(17)
_cell_length_b                   11.3825(6)
_cell_length_c                   22.1189(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.025(5)
_cell_angle_gamma                90
_cell_volume                     6882.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6531
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      22.40
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1057 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.8853.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       shard
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66645
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.098
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      149.39
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4662
_reflns_number_total             8282
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.020
_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)+(0.0580P)²+2.4920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1422
_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 Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00L(H00L), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00T(H00E,H00F,H00H), C00U(H00J,H00K,H00N), C00W(H00T,H00U,H00W), C00X(H00X,
 H00Y,H), C00Y(H00Z,HA,HB), C00Z(H00,HC,HD), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C013(H01G,H01H,H01I), C014(H01J,H01K,H01L), C015(H01M,H01N,H01O),
 C016(H01P,H01Q,H01R)
;
_atom_sites_solution_hydrogens   mixed
_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
Al01 Al 0.64135(2) 0.69681(6) 0.71029(3) 0.02949(17) Uani 1 1 d . . . . .
N002 N 0.61356(6) 0.53794(14) 0.70335(7) 0.0257(4) Uani 1 1 d . . . . .
N003 N 0.64162(6) 0.68219(15) 0.79930(7) 0.0270(4) Uani 1 1 d . . . . .
C004 C 0.60245(7) 0.40252(18) 0.84765(9) 0.0262(5) Uani 1 1 d . . . . .
C005 C 0.65657(8) 0.76388(18) 0.84961(9) 0.0263(5) Uani 1 1 d . . . . .
C006 C 0.62988(8) 0.38431(18) 0.63239(9) 0.0281(5) Uani 1 1 d . . . . .
C007 C 0.59715(7) 0.46229(17) 0.65064(8) 0.0241(4) Uani 1 1 d . . . . .
C008 C 0.59447(8) 0.93269(19) 0.64839(10) 0.0314(5) Uani 1 1 d . . . . .
C009 C 0.73756(7) 0.71531(19) 0.65665(9) 0.0309(5) Uani 1 1 d . . . . .
C00A C 0.58901(8) 0.80091(19) 0.66339(10) 0.0302(5) Uani 1 1 d . . . . .
C00B C 0.62293(8) 0.84724(19) 0.86100(9) 0.0327(5) Uani 1 1 d . . . . .
C00C C 0.59029(8) 0.31859(18) 0.88720(10) 0.0303(5) Uani 1 1 d . . . . .
C00D C 0.71245(8) 0.6992(2) 0.71143(10) 0.0308(5) Uani 1 1 d . . . . .
C00E C 0.70418(8) 0.75984(18) 0.88661(9) 0.0288(5) Uani 1 1 d . . . . .
C00F C 0.56522(9) 0.3144(2) 0.54783(10) 0.0361(5) Uani 1 1 d . . . . .
C00G C 0.61302(8) 0.31210(19) 0.58159(9) 0.0338(5) Uani 1 1 d . . . . .
H00G H 0.635263 0.258867 0.569538 0.041 Uiso 1 1 calc R . . . .
C00H C 0.54798(8) 0.46495(18) 0.61853(9) 0.0299(5) Uani 1 1 d . . . . .
C00I C 0.71818(9) 0.8458(2) 0.93179(9) 0.0360(5) Uani 1 1 d . . . . .
H00I H 0.750586 0.844409 0.956551 0.043 Uiso 1 1 calc R . . . .
C00J C 0.68676(10) 0.9332(2) 0.94204(10) 0.0402(6) Uani 1 1 d . . . . .
C00K C 0.62206(8) 0.51437(19) 0.86794(9) 0.0311(5) Uani 1 1 d . . . . .
C00L C 0.63028(8) 0.5413(2) 0.93011(9) 0.0325(5) Uani 1 1 d . . . . .
H00L H 0.643268 0.615588 0.945082 0.039 Uiso 1 1 calc R . . . .
C00M C 0.61899(8) 0.4562(2) 0.97105(10) 0.0351(5) Uani 1 1 d . . . . .
H00M H 0.624654 0.474409 1.013999 0.042 Uiso 1 1 calc R . . . .
C00N C 0.59488(8) 0.38740(18) 0.78232(9) 0.0304(5) Uani 1 1 d . . . . .
C00O C 0.56885(9) 0.21339(19) 0.85866(11) 0.0386(6) Uani 1 1 d . . . . .
H00O H 0.559318 0.153249 0.883290 0.046 Uiso 1 1 calc R . . . .
C00P C 0.53333(8) 0.3919(2) 0.56725(10) 0.0362(5) Uani 1 1 d . . . . .
H00P H 0.500279 0.395008 0.544630 0.043 Uiso 1 1 calc R . . . .
C00Q C 0.57456(8) 0.28447(19) 0.75642(10) 0.0332(5) Uani 1 1 d . . . . .
H00Q H 0.569145 0.271439 0.712976 0.040 Uiso 1 1 calc R . . . .
C00R C 0.63928(10) 0.9307(2) 0.90753(10) 0.0408(6) Uani 1 1 d . . . . .
H00R H 0.616804 0.987710 0.915636 0.049 Uiso 1 1 calc R . . . .
C00S C 0.60019(8) 0.3484(2) 0.95124(10) 0.0375(6) Uani 1 1 d . . . . .
H00S H 0.593687 0.293079 0.980503 0.045 Uiso 1 1 calc R . . . .
C00T C 0.73874(8) 0.6618(2) 0.88032(10) 0.0375(5) Uani 1 1 d . . . . .
H00E H 0.724576 0.586538 0.888759 0.056 Uiso 1 1 calc GR . . . .
H00F H 0.770008 0.673740 0.910035 0.056 Uiso 1 1 calc GR . . . .
H00H H 0.744124 0.661350 0.838054 0.056 Uiso 1 1 calc GR . . . .
C00U C 0.61089(9) 0.9439(2) 0.58739(10) 0.0418(6) Uani 1 1 d . . . . .
H00J H 0.641029 0.898813 0.589947 0.063 Uiso 1 1 calc GR . . . .
H00K H 0.616949 1.026796 0.579675 0.063 Uiso 1 1 calc GR . . . .
H00N H 0.585247 0.913446 0.553369 0.063 Uiso 1 1 calc GR . . . .
C00V C 0.56190(8) 0.1984(2) 0.79592(11) 0.0387(6) Uani 1 1 d . . . . .
H00V H 0.547919 0.126841 0.778161 0.046 Uiso 1 1 calc R . . . .
C00W C 0.63169(8) 0.9925(2) 0.70048(10) 0.0397(6) Uani 1 1 d . . . . .
H00T H 0.621292 0.983977 0.739677 0.060 Uiso 1 1 calc GR . . . .
H00U H 0.633815 1.076130 0.690852 0.060 Uiso 1 1 calc GR . . . .
H00W H 0.663822 0.955773 0.704280 0.060 Uiso 1 1 calc GR . . . .
C00X C 0.54522(8) 0.9967(2) 0.64049(11) 0.0415(6) Uani 1 1 d . . . . .
H00X H 0.521207 0.960646 0.606468 0.062 Uiso 1 1 calc GR . . . .
H00Y H 0.549390 1.079665 0.630968 0.062 Uiso 1 1 calc GR . . . .
H H 0.533652 0.990703 0.679011 0.062 Uiso 1 1 calc GR . . . .
C00Y C 0.70505(8) 0.6680(2) 0.59671(9) 0.0391(6) Uani 1 1 d . . . . .
H00Z H 0.699843 0.583545 0.601073 0.059 Uiso 1 1 calc GR . . . .
HA H 0.720991 0.681333 0.562181 0.059 Uiso 1 1 calc GR . . . .
HB H 0.673461 0.708664 0.588427 0.059 Uiso 1 1 calc GR . . . .
C00Z C 0.74824(9) 0.8455(2) 0.64816(10) 0.0420(6) Uani 1 1 d . . . . .
H00 H 0.717597 0.890111 0.640701 0.063 Uiso 1 1 calc GR . . . .
HC H 0.763415 0.854640 0.612625 0.063 Uiso 1 1 calc GR . . . .
HD H 0.770552 0.875060 0.685704 0.063 Uiso 1 1 calc GR . . . .
C010 C 0.68195(8) 0.3737(2) 0.66891(11) 0.0397(6) Uani 1 1 d . . . . .
H01A H 0.691204 0.445319 0.693326 0.060 Uiso 1 1 calc GR . . . .
H01B H 0.703683 0.362930 0.640331 0.060 Uiso 1 1 calc GR . . . .
H01C H 0.684826 0.305946 0.696842 0.060 Uiso 1 1 calc GR . . . .
C011 C 0.78643(8) 0.6503(2) 0.66923(11) 0.0432(6) Uani 1 1 d . . . . .
H01D H 0.807008 0.677518 0.708579 0.065 Uiso 1 1 calc GR . . . .
H01E H 0.802990 0.665928 0.635496 0.065 Uiso 1 1 calc GR . . . .
H01F H 0.780659 0.565685 0.671680 0.065 Uiso 1 1 calc GR . . . .
C012 C 0.62785(9) 0.5754(2) 0.81143(10) 0.0436(6) Uani 1 1 d . . . . .
C013 C 0.51114(8) 0.5396(2) 0.64097(12) 0.0440(6) Uani 1 1 d . . . . .
H01G H 0.506779 0.509428 0.680862 0.066 Uiso 1 1 calc GR . . . .
H01H H 0.479803 0.537072 0.610533 0.066 Uiso 1 1 calc GR . . . .
H01I H 0.522878 0.620882 0.646103 0.066 Uiso 1 1 calc GR . . . .
C014 C 0.57039(9) 0.8448(2) 0.82638(11) 0.0464(6) Uani 1 1 d . . . . .
H01J H 0.567932 0.871744 0.783714 0.070 Uiso 1 1 calc GR . . . .
H01K H 0.551098 0.896607 0.847006 0.070 Uiso 1 1 calc GR . . . .
H01L H 0.557819 0.764356 0.825818 0.070 Uiso 1 1 calc GR . . . .
C015 C 0.54765(11) 0.2347(2) 0.49265(10) 0.0573(7) Uani 1 1 d . . . . .
H01M H 0.571169 0.236463 0.465941 0.086 Uiso 1 1 calc GR . . . .
H01N H 0.515678 0.261791 0.469103 0.086 Uiso 1 1 calc GR . . . .
H01O H 0.544723 0.154247 0.507130 0.086 Uiso 1 1 calc GR . . . .
C016 C 0.70332(12) 1.0285(2) 0.98990(11) 0.0595(8) Uani 1 1 d . . . . .
H01P H 0.692930 1.008622 1.028087 0.089 Uiso 1 1 calc GR . . . .
H01Q H 0.688695 1.103587 0.973781 0.089 Uiso 1 1 calc GR . . . .
H01R H 0.739054 1.034932 0.998820 0.089 Uiso 1 1 calc GR . . . .
C017 C 0.61249(10) 0.4966(2) 0.75949(11) 0.0515(7) Uani 1 1 d . . . . .
H00A H 0.5628(7) 0.7925(17) 0.6869(9) 0.026(5) Uiso 1 1 d . . . . .
H00B H 0.5754(8) 0.760(2) 0.6232(11) 0.045(7) Uiso 1 1 d . . . . .
H00C H 0.7239(7) 0.6222(19) 0.7321(9) 0.030(6) Uiso 1 1 d . . . . .
H00D H 0.7258(8) 0.757(2) 0.7436(10) 0.044(7) Uiso 1 1 d . . . . .


_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
Al01 N002 1.9616(18) . ?
Al01 N003 1.9743(17) . ?
Al01 C00A 1.987(2) . ?
Al01 C00D 1.990(2) . ?
N002 C007 1.439(2) . ?
N002 C017 1.335(3) . ?
N003 C005 1.438(3) . ?
N003 C012 1.321(3) . ?
C004 C00C 1.389(3) . ?
C004 C00K 1.419(3) . ?
C004 C00N 1.423(3) . ?
C005 C00B 1.401(3) . ?
C005 C00E 1.401(3) . ?
C006 C007 1.400(3) . ?
C006 C00G 1.386(3) . ?
C006 C010 1.506(3) . ?
C007 C00H 1.402(3) . ?
C008 C00A 1.551(3) . ?
C008 C00U 1.526(3) . ?
C008 C00W 1.529(3) . ?
C008 C00X 1.537(3) . ?
C009 C00D 1.544(3) . ?
C009 C00Y 1.528(3) . ?
C009 C00Z 1.532(3) . ?
C009 C011 1.528(3) . ?
C00A H00A 0.995(19) . ?
C00A H00B 1.00(2) . ?
C00B C00R 1.399(3) . ?
C00B C014 1.500(3) . ?
C00C C00O 1.422(3) . ?
C00C C00S 1.422(3) . ?
C00D H00C 1.01(2) . ?
C00D H00D 0.98(2) . ?
C00E C00I 1.391(3) . ?
C00E C00T 1.505(3) . ?
C00F C00G 1.380(3) . ?
C00F C00P 1.391(3) . ?
C00F C015 1.511(3) . ?
C00G H00G 0.9500 . ?
C00H C00P 1.392(3) . ?
C00H C013 1.506(3) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.381(3) . ?
C00J C00R 1.378(3) . ?
C00J C016 1.514(3) . ?
C00K C00L 1.377(3) . ?
C00K C012 1.471(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.410(3) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.368(3) . ?
C00N C00Q 1.371(3) . ?
C00N C017 1.469(3) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.368(3) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00V 1.410(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00E 0.9800 . ?
C00T H00F 0.9800 . ?
C00T H00H 0.9800 . ?
C00U H00J 0.9800 . ?
C00U H00K 0.9800 . ?
C00U H00N 0.9800 . ?
C00V H00V 0.9500 . ?
C00W H00T 0.9800 . ?
C00W H00U 0.9800 . ?
C00W H00W 0.9800 . ?
C00X H00X 0.9800 . ?
C00X H00Y 0.9800 . ?
C00X H 0.9800 . ?
C00Y H00Z 0.9800 . ?
C00Y HA 0.9800 . ?
C00Y HB 0.9800 . ?
C00Z H00 0.9800 . ?
C00Z HC 0.9800 . ?
C00Z HD 0.9800 . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 C017 1.445(3) . ?
C013 H01G 0.9800 . ?
C013 H01H 0.9800 . ?
C013 H01I 0.9800 . ?
C014 H01J 0.9800 . ?
C014 H01K 0.9800 . ?
C014 H01L 0.9800 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C016 H01P 0.9800 . ?
C016 H01Q 0.9800 . ?
C016 H01R 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
N002 Al01 N003 84.97(7) . . ?
N002 Al01 C00A 105.96(9) . . ?
N002 Al01 C00D 113.16(9) . . ?
N003 Al01 C00A 114.02(8) . . ?
N003 Al01 C00D 102.13(8) . . ?
C00A Al01 C00D 128.26(10) . . ?
C007 N002 Al01 131.60(12) . . ?
C017 N002 Al01 110.13(14) . . ?
C017 N002 C007 118.21(17) . . ?
C005 N003 Al01 130.69(13) . . ?
C012 N003 Al01 110.16(13) . . ?
C012 N003 C005 119.03(16) . . ?
C00C C004 C00K 123.42(18) . . ?
C00C C004 C00N 123.70(19) . . ?
C00K C004 C00N 112.84(17) . . ?
C00B C005 N003 119.09(19) . . ?
C00B C005 C00E 120.64(19) . . ?
C00E C005 N003 120.28(18) . . ?
C007 C006 C010 121.06(19) . . ?
C00G C006 C007 118.9(2) . . ?
C00G C006 C010 119.97(19) . . ?
C006 C007 N002 120.13(18) . . ?
C006 C007 C00H 120.12(18) . . ?
C00H C007 N002 119.74(17) . . ?
C00U C008 C00A 109.52(17) . . ?
C00U C008 C00W 109.73(18) . . ?
C00U C008 C00X 107.61(18) . . ?
C00W C008 C00A 110.68(18) . . ?
C00W C008 C00X 108.56(18) . . ?
C00X C008 C00A 110.68(18) . . ?
C00Y C009 C00D 110.51(17) . . ?
C00Y C009 C00Z 109.25(18) . . ?
C00Z C009 C00D 110.34(18) . . ?
C011 C009 C00D 110.45(17) . . ?
C011 C009 C00Y 108.84(18) . . ?
C011 C009 C00Z 107.38(18) . . ?
Al01 C00A H00A 102.5(11) . . ?
Al01 C00A H00B 106.2(13) . . ?
C008 C00A Al01 126.23(16) . . ?
C008 C00A H00A 108.9(11) . . ?
C008 C00A H00B 107.1(13) . . ?
H00A C00A H00B 103.9(17) . . ?
C005 C00B C014 121.3(2) . . ?
C00R C00B C005 118.0(2) . . ?
C00R C00B C014 120.6(2) . . ?
C004 C00C C00O 116.04(19) . . ?
C004 C00C C00S 116.27(19) . . ?
C00S C00C C00O 127.69(19) . . ?
Al01 C00D H00C 102.2(11) . . ?
Al01 C00D H00D 103.7(13) . . ?
C009 C00D Al01 128.71(15) . . ?
C009 C00D H00C 107.7(11) . . ?
C009 C00D H00D 108.7(13) . . ?
H00C C00D H00D 103.1(17) . . ?
C005 C00E C00T 121.30(19) . . ?
C00I C00E C005 118.31(19) . . ?
C00I C00E C00T 120.3(2) . . ?
C00G C00F C00P 117.3(2) . . ?
C00G C00F C015 121.7(2) . . ?
C00P C00F C015 120.9(2) . . ?
C006 C00G H00G 118.7 . . ?
C00F C00G C006 122.6(2) . . ?
C00F C00G H00G 118.7 . . ?
C007 C00H C013 121.01(19) . . ?
C00P C00H C007 118.42(19) . . ?
C00P C00H C013 120.5(2) . . ?
C00E C00I H00I 118.8 . . ?
C00J C00I C00E 122.5(2) . . ?
C00J C00I H00I 118.8 . . ?
C00I C00J C016 121.6(2) . . ?
C00R C00J C00I 117.9(2) . . ?
C00R C00J C016 120.5(2) . . ?
C004 C00K C012 105.33(18) . . ?
C00L C00K C004 118.79(19) . . ?
C00L C00K C012 135.9(2) . . ?
C00K C00L H00L 120.8 . . ?
C00K C00L C00M 118.5(2) . . ?
C00M C00L H00L 120.8 . . ?
C00L C00M H00M 118.8 . . ?
C00S C00M C00L 122.5(2) . . ?
C00S C00M H00M 118.8 . . ?
C004 C00N C017 105.19(18) . . ?
C00Q C00N C004 118.74(18) . . ?
C00Q C00N C017 136.1(2) . . ?
C00C C00O H00O 119.9 . . ?
C00V C00O C00C 120.3(2) . . ?
C00V C00O H00O 119.9 . . ?
C00F C00P C00H 122.5(2) . . ?
C00F C00P H00P 118.7 . . ?
C00H C00P H00P 118.7 . . ?
C00N C00Q H00Q 120.9 . . ?
C00N C00Q C00V 118.3(2) . . ?
C00V C00Q H00Q 120.9 . . ?
C00B C00R H00R 118.8 . . ?
C00J C00R C00B 122.5(2) . . ?
C00J C00R H00R 118.8 . . ?
C00C C00S H00S 119.7 . . ?
C00M C00S C00C 120.5(2) . . ?
C00M C00S H00S 119.7 . . ?
C00E C00T H00E 109.5 . . ?
C00E C00T H00F 109.5 . . ?
C00E C00T H00H 109.5 . . ?
H00E C00T H00F 109.5 . . ?
H00E C00T H00H 109.5 . . ?
H00F C00T H00H 109.5 . . ?
C008 C00U H00J 109.5 . . ?
C008 C00U H00K 109.5 . . ?
C008 C00U H00N 109.5 . . ?
H00J C00U H00K 109.5 . . ?
H00J C00U H00N 109.5 . . ?
H00K C00U H00N 109.5 . . ?
C00O C00V C00Q 122.9(2) . . ?
C00O C00V H00V 118.5 . . ?
C00Q C00V H00V 118.5 . . ?
C008 C00W H00T 109.5 . . ?
C008 C00W H00U 109.5 . . ?
C008 C00W H00W 109.5 . . ?
H00T C00W H00U 109.5 . . ?
H00T C00W H00W 109.5 . . ?
H00U C00W H00W 109.5 . . ?
C008 C00X H00X 109.5 . . ?
C008 C00X H00Y 109.5 . . ?
C008 C00X H 109.5 . . ?
H00X C00X H00Y 109.5 . . ?
H00X C00X H 109.5 . . ?
H00Y C00X H 109.5 . . ?
C009 C00Y H00Z 109.5 . . ?
C009 C00Y HA 109.5 . . ?
C009 C00Y HB 109.5 . . ?
H00Z C00Y HA 109.5 . . ?
H00Z C00Y HB 109.5 . . ?
HA C00Y HB 109.5 . . ?
C009 C00Z H00 109.5 . . ?
C009 C00Z HC 109.5 . . ?
C009 C00Z HD 109.5 . . ?
H00 C00Z HC 109.5 . . ?
H00 C00Z HD 109.5 . . ?
HC C00Z HD 109.5 . . ?
C006 C010 H01A 109.5 . . ?
C006 C010 H01B 109.5 . . ?
C006 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C009 C011 H01D 109.5 . . ?
C009 C011 H01E 109.5 . . ?
C009 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
N003 C012 C00K 134.5(2) . . ?
N003 C012 C017 117.28(19) . . ?
C017 C012 C00K 108.18(19) . . ?
C00H C013 H01G 109.5 . . ?
C00H C013 H01H 109.5 . . ?
C00H C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00B C014 H01J 109.5 . . ?
C00B C014 H01K 109.5 . . ?
C00B C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00F C015 H01M 109.5 . . ?
C00F C015 H01N 109.5 . . ?
C00F C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C00J C016 H01P 109.5 . . ?
C00J C016 H01Q 109.5 . . ?
C00J C016 H01R 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?
N002 C017 C00N 134.3(2) . . ?
N002 C017 C012 117.1(2) . . ?
C012 C017 C00N 108.38(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_13072sadabs_pl
_database_code_depnum_ccdc_archive 'CCDC 2016535'
loop_
_audit_author_name
_audit_author_address
'Joerg Rust'
;Max Planck Institut fuer Kohlenforschung
Germany
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;

_audit_block_code                BOF-BA-239-01
_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 BOF-BA-239-01
;
_chemical_formula_moiety         'C36 H46 Al2, C6 H14'
_chemical_formula_sum            'C42 H60 Al2'
_chemical_formula_weight         618.86
_chemical_absolute_configuration ?
_chemical_properties_physical    'Air- and Moisture-sensitive,Hygroscopic'
_chemical_melting_point          ?

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'

_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      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

_symmetry_cell_setting           TETRAGONAL
_symmetry_space_group_name_H-M   P-421c
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_Int_Tables_number      114

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

_cell_length_a                   22.951(2)
_cell_length_b                   22.951(2)
_cell_length_c                   14.843(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7818.5(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    117826



_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7999
_cell_measurement_theta_min      2.6606
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.98857
_exptl_absorpt_correction_T_min  0.96955

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2012)'
_exptl_special_details           
;
 Crystal mounted on a MiTeGen loop using Perfluoropolyether PFO-XR75
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent:  toluene,hexane'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -6.00 0.00 0.0600
1.00 -1.00 0.00 0.0600
-1.00 1.00 0.00 0.0700
0.00 -1.00 0.00 0.0800
0.00 1.00 0.00 0.0600
0.00 1.00 -1.00 0.0700
0.00 -1.00 1.00 0.1300
0.00 -1.00 -3.00 0.1000
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            104046
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.846
_diffrn_reflns_theta_min         2.745

_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18.02
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  'Incoatec Helios focusing multilayer optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                8784
_reflns_number_total             11230
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'EVALCCD V. 1.6, 2008'

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_data_reduction        'EVALCCD V. 1.6, 2008'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1997-2014)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS (Sheldrick, 2013)'
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         11230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.096
_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)+(0.0450P)²+3.5359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1293

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

 The minimum and maximum estimated transmissions from the multi-scan
 scaling are 0.8172 and 1.0000 (SADABS).

Highest peak        ?
Deepest hole        ?
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(19)
 0.15(19)
2. 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
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1A
4. Others
 Fixed Sof: H94A(0.5) H94B(0.5) H94C(0.5) H94D(0.5) H94E(0.5) H98C(0.5)
 H98D(0.5) H98E(0.5) H98A(0.5) H98B(0.5) C99A(0.5) H99A(0.5) H99B(0.5)
 H99C(0.5) C99B(0.5) H99D(0.5) H99E(0.5) H99F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C94(H94D,H94E), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14), C23(H23), C25(H25), C32(H32), C34(H34)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C94(H94A,H94B,H94C), C98(H98C,H98D,H98E), C99A(H99A,H99B,H99C),
 C99B(H99D,H99E,H99F)
;

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

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 0.47362(3) 0.20701(3) 0.45955(6) 0.02116(16) Uani 1 1 d . . . . .
H H 0.4641(14) 0.2797(14) 0.455(2) 0.033(8) Uiso 1 1 d . . . . .
HA H 0.4003(13) 0.2126(13) 0.456(2) 0.024(7) Uiso 1 1 d . . . . .
Al2 Al 0.39053(3) 0.28499(3) 0.45670(6) 0.02317(17) Uani 1 1 d . . . . .
C1 C 0.49596(12) 0.17729(13) 0.57820(18) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.51987(12) 0.21092(13) 0.64885(19) 0.0275(6) Uani 1 1 d . . . . .
C3 C 0.53339(14) 0.18412(15) 0.7312(2) 0.0326(7) Uani 1 1 d . . . . .
H3 H 0.549717 0.206442 0.777046 0.039 Uiso 1 1 calc R U . . .
C4 C 0.52316(14) 0.12555(16) 0.7464(2) 0.0342(7) Uani 1 1 d . . . . .
C5 C 0.49943(14) 0.09271(14) 0.6773(2) 0.0330(7) Uani 1 1 d . . . . .
H5 H 0.492205 0.053294 0.686614 0.040 Uiso 1 1 calc R U . . .
C6 C 0.48608(12) 0.11757(13) 0.59382(19) 0.0266(6) Uani 1 1 d . . . . .
C7 C 0.53167(16) 0.27528(14) 0.6381(2) 0.0368(7) Uani 1 1 d . . . . .
H7A H 0.551242 0.282035 0.581953 0.055 Uiso 1 1 calc R U . . .
H7B H 0.555803 0.288492 0.686861 0.055 Uiso 1 1 calc R U . . .
H7C H 0.495462 0.296216 0.638831 0.055 Uiso 1 1 calc R U . . .
C8 C 0.53733(17) 0.09713(18) 0.8361(2) 0.0473(9) Uani 1 1 d . . . . .
H8A H 0.552971 0.125813 0.876504 0.071 Uiso 1 1 calc R U . . .
H8B H 0.565499 0.066774 0.827048 0.071 Uiso 1 1 calc R U . . .
H8C H 0.502482 0.080842 0.861505 0.071 Uiso 1 1 calc R U . . .
C9 C 0.46063(15) 0.07942(13) 0.5204(2) 0.0344(7) Uani 1 1 d . . . . .
H9A H 0.421900 0.092377 0.506417 0.052 Uiso 1 1 calc R U . . .
H9B H 0.459340 0.039743 0.540766 0.052 Uiso 1 1 calc R U . . .
H9C H 0.484526 0.081967 0.467446 0.052 Uiso 1 1 calc R U . . .
C10 C 0.50517(12) 0.18404(12) 0.34252(17) 0.0219(5) Uani 1 1 d . . . . .
C11 C 0.56496(12) 0.19615(12) 0.32699(18) 0.0232(5) Uani 1 1 d . . . . .
C12 C 0.58998(14) 0.18441(13) 0.24372(19) 0.0293(6) Uani 1 1 d . . . . .
H12 H 0.628946 0.193727 0.234365 0.035 Uiso 1 1 calc R U . . .
C13 C 0.55847(14) 0.15919(13) 0.1741(2) 0.0300(6) Uani 1 1 d . . . . .
C14 C 0.50011(15) 0.14650(13) 0.1894(2) 0.0317(6) Uani 1 1 d . . . . .
H14 H 0.478343 0.129524 0.143485 0.038 Uiso 1 1 calc R U . . .
C15 C 0.47315(13) 0.15860(13) 0.2720(2) 0.0273(6) Uani 1 1 d . . . . .
C16 C 0.60196(13) 0.22226(14) 0.40115(19) 0.0300(6) Uani 1 1 d . . . . .
H16A H 0.584376 0.257764 0.421897 0.045 Uiso 1 1 calc R U . . .
H16B H 0.640241 0.230378 0.378307 0.045 Uiso 1 1 calc R U . . .
H16C H 0.604727 0.195198 0.450283 0.045 Uiso 1 1 calc R U . . .
C17 C 0.58704(18) 0.14595(16) 0.0847(2) 0.0426(8) Uani 1 1 d . . . . .
H17A H 0.602140 0.181289 0.059151 0.064 Uiso 1 1 calc R U . . .
H17B H 0.558813 0.129348 0.044444 0.064 Uiso 1 1 calc R U . . .
H17C H 0.618327 0.118791 0.093639 0.064 Uiso 1 1 calc R U . . .
C18 C 0.40895(14) 0.14441(16) 0.2827(2) 0.0398(8) Uani 1 1 d . . . . .
H18A H 0.403025 0.123956 0.338412 0.060 Uiso 1 1 calc R U . . .
H18B H 0.396425 0.120426 0.233431 0.060 Uiso 1 1 calc R U . . .
H18C H 0.386790 0.179888 0.283227 0.060 Uiso 1 1 calc R U . . .
C21 C 0.36949(13) 0.31342(13) 0.5771(2) 0.0273(6) Uani 1 1 d . . . . .
C22 C 0.38432(13) 0.37131(14) 0.5990(2) 0.0316(7) Uani 1 1 d . . . . .
C23 C 0.37207(15) 0.39367(15) 0.6846(2) 0.0388(8) Uani 1 1 d . . . . .
H23 H 0.382469 0.431855 0.698029 0.047 Uiso 1 1 calc R U . . .
C24 C 0.34471(15) 0.36007(17) 0.7498(2) 0.0394(8) Uani 1 1 d . . . . .
C25 C 0.32996(14) 0.30321(16) 0.7286(2) 0.0368(8) Uani 1 1 d . . . . .
H25 H 0.311523 0.280382 0.771795 0.044 Uiso 1 1 calc R U . . .
C26 C 0.34198(13) 0.27899(14) 0.64382(19) 0.0296(6) Uani 1 1 d . . . . .
C27 C 0.41450(16) 0.40977(14) 0.5306(3) 0.0411(8) Uani 1 1 d . . . . .
H27A H 0.450874 0.392354 0.513398 0.062 Uiso 1 1 calc R U . . .
H27B H 0.421616 0.447417 0.556517 0.062 Uiso 1 1 calc R U . . .
H27C H 0.390150 0.413924 0.478378 0.062 Uiso 1 1 calc R U . . .
C28 C 0.33083(17) 0.3855(2) 0.8415(2) 0.0524(10) Uani 1 1 d . . . . .
H28A H 0.301902 0.415474 0.835099 0.079 Uiso 1 1 calc R U . . .
H28B H 0.365547 0.401894 0.867183 0.079 Uiso 1 1 calc R U . . .
H28C H 0.316225 0.355397 0.880211 0.079 Uiso 1 1 calc R U . . .
C29 C 0.32591(15) 0.21648(15) 0.6269(2) 0.0394(8) Uani 1 1 d . . . . .
H29A H 0.305765 0.213457 0.570384 0.059 Uiso 1 1 calc R U . . .
H29B H 0.301088 0.202854 0.674470 0.059 Uiso 1 1 calc R U . . .
H29C H 0.360629 0.193175 0.624923 0.059 Uiso 1 1 calc R U . . .
C30 C 0.35679(12) 0.30779(12) 0.33999(19) 0.0240(6) Uani 1 1 d . . . . .
C31 C 0.38876(13) 0.32605(14) 0.2639(2) 0.0312(6) Uani 1 1 d . . . . .
C32 C 0.36035(14) 0.33937(14) 0.1835(2) 0.0315(7) Uani 1 1 d . . . . .
H32 H 0.382309 0.351044 0.133993 0.038 Uiso 1 1 calc R U . . .
C33 C 0.30068(14) 0.33572(12) 0.17519(19) 0.0283(6) Uani 1 1 d . . . . .
C34 C 0.26873(14) 0.31849(14) 0.2497(2) 0.0305(6) Uani 1 1 d . . . . .
H34 H 0.228361 0.316292 0.245558 0.037 Uiso 1 1 calc R U . . .
C35 C 0.29583(12) 0.30437(12) 0.33084(18) 0.0259(6) Uani 1 1 d . . . . .
C36 C 0.45442(15) 0.3318(2) 0.2673(3) 0.0561(12) Uani 1 1 d . . . . .
H36A H 0.465493 0.351899 0.321384 0.084 Uiso 1 1 calc R U . . .
H36B H 0.467635 0.353464 0.215846 0.084 Uiso 1 1 calc R U . . .
H36C H 0.471784 0.293770 0.266779 0.084 Uiso 1 1 calc R U . . .
C37 C 0.27056(17) 0.34973(16) 0.0871(2) 0.0394(8) Uani 1 1 d . . . . .
H37A H 0.263701 0.314343 0.054290 0.059 Uiso 1 1 calc R U . . .
H37B H 0.294814 0.375132 0.051969 0.059 Uiso 1 1 calc R U . . .
H37C H 0.234054 0.368609 0.099156 0.059 Uiso 1 1 calc R U . . .
C38 C 0.25825(14) 0.28442(17) 0.4090(2) 0.0384(8) Uani 1 1 d . . . . .
H38A H 0.264128 0.243517 0.418949 0.058 Uiso 1 1 calc R U . . .
H38B H 0.217996 0.291489 0.395182 0.058 Uiso 1 1 calc R U . . .
H38C H 0.268823 0.305637 0.462263 0.058 Uiso 1 1 calc R U . . .
C94 C 0.5051(2) 0.4155(3) -0.1487(4) 0.0826(16) Uani 1 1 d . . . . .
H94A H 0.521245 0.420019 -0.207969 0.124 Uiso 0.5 1 calc R U P A 1
H94B H 0.531712 0.431159 -0.105030 0.124 Uiso 0.5 1 calc R U P A 1
H94C H 0.468692 0.435866 -0.145111 0.124 Uiso 0.5 1 calc R U P A 1
H94D H 0.537500 0.429856 -0.113026 0.099 Uiso 0.5 1 calc R U P B 2
H94E H 0.470619 0.437645 -0.132999 0.099 Uiso 0.5 1 calc R U P B 2
C95 C 0.4953(2) 0.3512(3) -0.1297(3) 0.0739(15) Uani 1 1 d . . . . .
H95A H 0.462811 0.337517 -0.165754 0.089 Uiso 1 1 calc R U . . .
H95B H 0.529628 0.329506 -0.147648 0.089 Uiso 1 1 calc R U . . .
C96 C 0.4828(2) 0.3393(3) -0.0326(3) 0.0829(17) Uani 1 1 d . . . . .
H96A H 0.447831 0.360278 -0.015602 0.100 Uiso 1 1 calc R U . . .
H96B H 0.514682 0.354692 0.003226 0.100 Uiso 1 1 calc R U . . .
C97 C 0.4748(2) 0.2761(3) -0.0093(3) 0.0839(18) Uani 1 1 d . . . . .
H97A H 0.473494 0.272051 0.055740 0.101 Uiso 1 1 calc R U . . .
H97B H 0.508256 0.254302 -0.030867 0.101 Uiso 1 1 calc R U . . .
C98 C 0.4187(3) 0.2492(4) -0.0500(5) 0.113(2) Uani 1 1 d . . . . .
H98C H 0.413233 0.210631 -0.026468 0.170 Uiso 0.5 1 calc R U P C 2
H98D H 0.422307 0.247402 -0.114362 0.170 Uiso 0.5 1 calc R U P C 2
H98E H 0.385797 0.272977 -0.034336 0.170 Uiso 0.5 1 calc R U P C 2
H98A H 0.385476 0.272719 -0.032353 0.136 Uiso 0.5 1 calc R U P D 1
H98B H 0.421379 0.250195 -0.115189 0.136 Uiso 0.5 1 calc R U P D 1
C99A C 0.4109(6) 0.2002(5) -0.0262(10) 0.096(4) Uani 0.5 1 d . . P E 1
H99A H 0.376148 0.185341 -0.053919 0.144 Uiso 0.5 1 calc R U P E 1
H99B H 0.406683 0.199155 0.038111 0.144 Uiso 0.5 1 calc R U P E 1
H99C H 0.443579 0.176682 -0.043698 0.144 Uiso 0.5 1 calc R U P E 1
C99B C 0.5184(4) 0.4224(4) -0.2488(6) 0.057(2) Uani 0.5 1 d . . P F 2
H99D H 0.487199 0.405990 -0.283536 0.085 Uiso 0.5 1 calc R U P F 2
H99E H 0.554090 0.402467 -0.262857 0.085 Uiso 0.5 1 calc R U P F 2
H99F H 0.522415 0.462984 -0.262958 0.085 Uiso 0.5 1 calc R U P F 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 H 1.68(3) . ?
Al1 HA 1.69(3) . ?
Al1 Al2 2.6156(10) . ?
Al1 C1 1.957(3) . ?
Al1 C10 1.954(3) . ?
Al2 H 1.69(3) . ?
Al2 HA 1.68(3) . ?
Al2 C21 1.963(3) . ?
Al2 C30 1.968(3) . ?
C1 C2 1.413(4) . ?
C1 C6 1.408(4) . ?
C2 C3 1.404(4) . ?
C2 C7 1.510(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(5) . ?
C4 C5 1.385(5) . ?
C4 C8 1.517(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(4) . ?
C6 C9 1.515(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.419(4) . ?
C10 C15 1.406(4) . ?
C11 C12 1.389(4) . ?
C11 C16 1.514(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(4) . ?
C13 C14 1.389(5) . ?
C13 C17 1.512(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(4) . ?
C15 C18 1.517(4) . ?
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 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 C22 1.410(4) . ?
C21 C26 1.416(4) . ?
C22 C23 1.398(4) . ?
C22 C27 1.514(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.388(5) . ?
C24 C25 1.385(5) . ?
C24 C28 1.514(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.403(4) . ?
C26 C29 1.503(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
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 C31 1.411(4) . ?
C30 C35 1.408(4) . ?
C31 C32 1.394(4) . ?
C31 C36 1.514(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(4) . ?
C33 C34 1.385(4) . ?
C33 C37 1.514(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(4) . ?
C35 C38 1.516(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C94 H94D 0.9700 . ?
C94 H94E 0.9700 . ?
C94 C95 1.519(8) . ?
C94 C99B 1.525(10) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C96 1.494(7) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C97 1.504(8) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.550(9) . ?
C98 H98C 0.9600 . ?
C98 H98D 0.9600 . ?
C98 H98E 0.9600 . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C98 C99A 1.192(11) . ?
C99A H99A 0.9600 . ?
C99A H99B 0.9600 . ?
C99A H99C 0.9600 . ?
C99B H99D 0.9600 . ?
C99B H99E 0.9600 . ?
C99B H99F 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
H Al1 HA 78.1(14) . . ?
Al2 Al1 H 39.4(11) . . ?
Al2 Al1 HA 38.8(10) . . ?
C1 Al1 H 114.5(12) . . ?
C1 Al1 HA 108.4(11) . . ?
C1 Al1 Al2 116.37(9) . . ?
C10 Al1 H 106.3(12) . . ?
C10 Al1 HA 111.2(11) . . ?
C10 Al1 Al2 116.12(9) . . ?
C10 Al1 C1 127.50(11) . . ?
Al1 Al2 H 39.1(11) . . ?
Al1 Al2 HA 39.2(10) . . ?
H Al2 HA 78.2(14) . . ?
C21 Al2 Al1 113.09(9) . . ?
C21 Al2 H 106.4(12) . . ?
C21 Al2 HA 111.6(11) . . ?
C21 Al2 C30 128.03(11) . . ?
C30 Al2 Al1 118.88(9) . . ?
C30 Al2 H 113.5(12) . . ?
C30 Al2 HA 108.1(11) . . ?
C2 C1 Al1 125.4(2) . . ?
C6 C1 Al1 116.4(2) . . ?
C6 C1 C2 118.2(3) . . ?
C1 C2 C7 121.7(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 C7 118.7(3) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C8 121.6(3) . . ?
C5 C4 C8 120.0(3) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C9 120.4(3) . . ?
C5 C6 C1 120.5(3) . . ?
C5 C6 C9 119.1(3) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Al1 116.73(19) . . ?
C15 C10 Al1 125.5(2) . . ?
C15 C10 C11 117.8(2) . . ?
C10 C11 C16 120.1(2) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 C16 119.5(3) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 118.0(3) . . ?
C12 C13 C17 120.8(3) . . ?
C14 C13 C17 121.3(3) . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C10 C15 C18 121.2(3) . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 C18 118.6(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C22 C21 Al2 117.7(2) . . ?
C22 C21 C26 118.2(3) . . ?
C26 C21 Al2 124.1(2) . . ?
C21 C22 C27 120.3(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 C27 119.2(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C28 120.5(4) . . ?
C25 C24 C23 118.4(3) . . ?
C25 C24 C28 121.1(3) . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C29 121.7(3) . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 C29 118.7(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Al2 125.4(2) . . ?
C35 C30 Al2 117.5(2) . . ?
C35 C30 C31 117.1(3) . . ?
C30 C31 C36 121.1(3) . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 C36 118.3(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C34 118.2(3) . . ?
C32 C33 C37 121.2(3) . . ?
C34 C33 C37 120.6(3) . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C38 120.6(3) . . ?
C34 C35 C30 120.9(3) . . ?
C34 C35 C38 118.5(3) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
H94D C94 H94E 108.4 . . ?
C95 C94 H94A 109.5 . . ?
C95 C94 H94B 109.5 . . ?
C95 C94 H94C 109.5 . . ?
C95 C94 H94D 110.1 . . ?
C95 C94 H94E 110.1 . . ?
C95 C94 C99B 108.2(6) . . ?
C99B C94 H94D 110.1 . . ?
C99B C94 H94E 110.1 . . ?
C94 C95 H95A 109.1 . . ?
C94 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C96 C95 C94 112.7(5) . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C95 C96 H96A 108.5 . . ?
C95 C96 H96B 108.5 . . ?
C95 C96 C97 114.9(5) . . ?
H96A C96 H96B 107.5 . . ?
C97 C96 H96A 108.5 . . ?
C97 C96 H96B 108.5 . . ?
C96 C97 H97A 108.9 . . ?
C96 C97 H97B 108.9 . . ?
C96 C97 C98 113.3(5) . . ?
H97A C97 H97B 107.7 . . ?
C98 C97 H97A 108.9 . . ?
C98 C97 H97B 108.9 . . ?
C97 C98 H98C 109.5 . . ?
C97 C98 H98D 109.5 . . ?
C97 C98 H98E 109.5 . . ?
C97 C98 H98A 109.1 . . ?
C97 C98 H98B 109.1 . . ?
H98C C98 H98D 109.5 . . ?
H98C C98 H98E 109.5 . . ?
H98D C98 H98E 109.5 . . ?
H98A C98 H98B 107.8 . . ?
C99A C98 C97 112.6(9) . . ?
C99A C98 H98A 109.1 . . ?
C99A C98 H98B 109.1 . . ?
C98 C99A H99A 109.5 . . ?
C98 C99A H99B 109.5 . . ?
C98 C99A H99C 109.5 . . ?
H99A C99A H99B 109.5 . . ?
H99A C99A H99C 109.5 . . ?
H99B C99A H99C 109.5 . . ?
C94 C99B H99D 109.5 . . ?
C94 C99B H99E 109.5 . . ?
C94 C99B H99F 109.5 . . ?
H99D C99B H99E 109.5 . . ?
H99D C99B H99F 109.5 . . ?
H99E C99B H99F 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 C1 C2 C3 179.3(2) . . . . ?
Al1 C1 C2 C7 -1.0(4) . . . . ?
Al1 C1 C6 C5 -178.5(2) . . . . ?
Al1 C1 C6 C9 1.2(4) . . . . ?
Al1 C10 C11 C12 -176.2(2) . . . . ?
Al1 C10 C11 C16 3.6(3) . . . . ?
Al1 C10 C15 C14 177.0(2) . . . . ?
Al1 C10 C15 C18 -2.2(4) . . . . ?
Al2 C21 C22 C23 -178.1(2) . . . . ?
Al2 C21 C22 C27 1.0(4) . . . . ?
Al2 C21 C26 C25 178.6(2) . . . . ?
Al2 C21 C26 C29 -0.5(4) . . . . ?
Al2 C30 C31 C32 177.8(2) . . . . ?
Al2 C30 C31 C36 -2.3(5) . . . . ?
Al2 C30 C35 C34 -178.5(2) . . . . ?
Al2 C30 C35 C38 0.7(4) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C1 C6 C9 -179.9(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C8 -179.3(3) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C4 C5 C6 C9 179.5(3) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
C6 C1 C2 C7 -179.8(3) . . . . ?
C7 C2 C3 C4 179.2(3) . . . . ?
C8 C4 C5 C6 -179.8(3) . . . . ?
C10 C11 C12 C13 -1.9(4) . . . . ?
C11 C10 C15 C14 -0.6(4) . . . . ?
C11 C10 C15 C18 -179.8(3) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C11 C12 C13 C17 -179.0(3) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C10 -0.3(5) . . . . ?
C13 C14 C15 C18 178.9(3) . . . . ?
C15 C10 C11 C12 1.6(4) . . . . ?
C15 C10 C11 C16 -178.6(3) . . . . ?
C16 C11 C12 C13 178.4(3) . . . . ?
C17 C13 C14 C15 -180.0(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
C22 C21 C26 C29 -178.6(3) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C22 C23 C24 C28 -178.8(3) . . . . ?
C23 C24 C25 C26 0.2(5) . . . . ?
C24 C25 C26 C21 -0.6(4) . . . . ?
C24 C25 C26 C29 178.5(3) . . . . ?
C26 C21 C22 C23 0.1(4) . . . . ?
C26 C21 C22 C27 179.2(3) . . . . ?
C27 C22 C23 C24 -179.7(3) . . . . ?
C28 C24 C25 C26 179.4(3) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C31 C30 C35 C34 0.0(4) . . . . ?
C31 C30 C35 C38 179.2(3) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C31 C32 C33 C37 -179.4(3) . . . . ?
C32 C33 C34 C35 -0.8(5) . . . . ?
C33 C34 C35 C30 0.7(5) . . . . ?
C33 C34 C35 C38 -178.5(3) . . . . ?
C35 C30 C31 C32 -0.6(4) . . . . ?
C35 C30 C31 C36 179.3(3) . . . . ?
C36 C31 C32 C33 -179.4(3) . . . . ?
C37 C33 C34 C35 178.8(3) . . . . ?
C94 C95 C96 C97 -177.9(4) . . . . ?
C95 C96 C97 C98 -68.0(7) . . . . ?
C96 C97 C98 C99A -175.4(11) . . . . ?
C99B C94 C95 C96 179.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(19)
2 0.15(19)

_shelx_SHELXL_version_number     2018/3
####################################################################### 
# 
# 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_P21n
_database_code_depnum_ccdc_archive 'CCDC 2014631'
loop_
_audit_author_name
_audit_author_address
'Douglas Stephan'
;University of Toronto
Canada
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-08-07 downloaded from the CCDC.
;
_audit_creation_date             2020-07-28
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r5830)
;
_chemical_formula_moiety         'C42 H53 Al N2'
_chemical_formula_sum            'C42 H53 Al N2'
_chemical_formula_weight         612.884
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Al 0.06440 0.05171 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510002613
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.9748(19)
_cell_length_b                   19.461(3)
_cell_length_c                   16.046(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.548(8)
_cell_angle_gamma                90
_cell_volume                     3635.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.2
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_meas      0.09
_exptl_crystal_F_000             1328.674
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_diffrn_reflns_av_R_equivalents  0.2110
_diffrn_reflns_av_unetI/netI     0.1569
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57225
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9987
_diffrn_reflns_theta_full        24.9990
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.04
_diffrn_ambient_temperature      150.2
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -14
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              19
_reflns_limit_l_min              -9
_reflns_number_gt                3561
_reflns_number_total             6390
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-dev (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.5763
_refine_diff_density_min         -0.5340
_refine_diff_density_rms         0.1390
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.9905
_refine_ls_goodness_of_fit_ref   1.0546
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    83
_refine_ls_number_parameters     416
_refine_ls_number_reflns         6390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.0546
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1735
_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:
 C00L(H00L), C00O(H00O), C015(H015)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00a,H00b), C00P(H00f,H00k), C00S(H00m,H00p)
2.c Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C014(H014), C00V(H00w), C012(H012), C011(H011), C00I(H00I),
 C00H(H00H), C00N(H00N), C010(H010), C00T(H00T), C00J(H00J), C00Q(H00Q),
 C00Z(H1), C00G(H00G)
2.d Idealised Me refined as rotating group:
 C00M(H00c,H00d,H00e), C00U(H00s,H00u,H00v), C00W(H00x,H00y,H), C00X(H00z,Ha,
 Hb), C00Y(H00,Hc,Hd), C013(H01a,H01b,H01c), C016(H01d,H01e,H01f), C017(H01g,
 H01h,H01i), C018(H01j,H01k,H01l), C019(H01m,H01n,H01o)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
Al01 Al 0.53906(9) 0.67164(5) 0.74306(6) 0.0207(3) Uani 1.000000 .
N002 N 0.4599(2) 0.76317(14) 0.71462(15) 0.0214(7) Uani 1.000000 .
N003 N 0.6510(2) 0.71159(14) 0.69670(15) 0.0208(7) Uani 1.000000 .
C004 C 0.3405(3) 0.77645(17) 0.7148(2) 0.0220(8) Uani 1.000000 .
C005 C 0.7771(3) 0.85566(17) 0.62749(19) 0.0214(8) Uani 1.000000 .
C006 C 0.8593(3) 0.67931(18) 0.7281(2) 0.0271(9) Uani 1.000000 .
C007 C 0.7476(3) 0.67852(17) 0.67333(19) 0.0211(8) Uani 1.000000 .
C008 C 0.8004(3) 0.86828(18) 0.7209(2) 0.0240(8) Uani 1.000000 .
C009 C 0.7206(3) 0.83075(17) 0.75427(19) 0.0214(8) Uani 1.000000 .
C00A C 0.5186(3) 0.80756(17) 0.68191(19) 0.0214(8) Uani 1.000000 .
C00B C 0.6420(3) 0.78683(17) 0.68301(19) 0.0199(8) Uani 1.000000 .
C00C C 0.2562(3) 0.76755(18) 0.6387(2) 0.0272(9) Uani 1.000000 .
C00D C 0.4487(3) 0.59533(18) 0.6767(2) 0.0259(9) Uani 1.000000 .
C00E C 0.3114(3) 0.79513(18) 0.7917(2) 0.0284(9) Uani 1.000000 .
C00F C 0.6820(3) 0.81218(17) 0.60359(19) 0.0219(8) Uani 1.000000 .
C00G C 0.6375(3) 0.79754(18) 0.51794(19) 0.0251(8) Uani 1.000000 .
C00H C 0.7193(3) 0.83614(18) 0.83960(19) 0.0278(9) Uani 1.000000 .
C00I C 0.9502(3) 0.65052(19) 0.6997(2) 0.0334(9) Uani 1.000000 .
C00J C 0.8318(3) 0.88230(18) 0.5670(2) 0.0298(9) Uani 1.000000 .
C00K C 0.7305(3) 0.64289(18) 0.5948(2) 0.0250(8) Uani 1.000000 .
C00L C 0.6187(3) 0.58000(18) 0.8978(2) 0.0266(9) Uani 1.000000 .
C00M C 0.8839(3) 0.70783(19) 0.8178(2) 0.0309(9) Uani 1.000000 .
C00N C 0.7981(3) 0.87997(19) 0.8918(2) 0.0323(9) Uani 1.000000 .
C00O C 0.3602(3) 0.5544(2) 0.7116(2) 0.0378(10) Uani 1.000000 .
C00P C 0.5726(3) 0.65233(18) 0.86809(19) 0.0260(9) Uani 1.000000 .
C00Q C 0.7879(3) 0.86628(19) 0.4818(2) 0.0314(9) Uani 1.000000 .
C00R C 0.1951(3) 0.80622(19) 0.7888(2) 0.0369(10) Uani 1.000000 .
C00S C 0.4695(3) 0.87431(18) 0.6406(2) 0.0284(9) Uani 1.000000 .
C00T C 0.8792(3) 0.91136(19) 0.7731(2) 0.0310(9) Uani 1.000000 .
C00U C 0.6278(3) 0.5684(2) 0.9934(2) 0.0362(10) Uani 1.000000 .
C00V C 0.1424(3) 0.77861(19) 0.6400(2) 0.0358(10) Uani 1.000000 .
C00W C 0.6140(3) 0.63239(19) 0.5354(2) 0.0301(9) Uani 1.000000 .
C00X C 0.2867(3) 0.7461(2) 0.5561(2) 0.0351(10) Uani 1.000000 .
C00Y C 0.4000(3) 0.8039(2) 0.8755(2) 0.0375(10) Uani 1.000000 .
C00Z C 0.6906(3) 0.82510(19) 0.4572(2) 0.0302(9) Uani 1.000000 .
C010 C 0.8761(3) 0.9176(2) 0.8584(2) 0.0358(10) Uani 1.000000 .
C011 C 0.9345(3) 0.6194(2) 0.6207(2) 0.0384(10) Uani 1.000000 .
C012 C 0.8245(3) 0.61417(19) 0.5698(2) 0.0329(10) Uani 1.000000 .
C013 C 0.2672(3) 0.5992(2) 0.7324(3) 0.0467(11) Uani 1.000000 .
C014 C 0.1126(4) 0.7982(2) 0.7145(3) 0.0410(10) Uani 1.000000 .
C015 C 0.5195(4) 0.9425(2) 0.6813(2) 0.0411(10) Uani 1.000000 .
C016 C 0.7334(3) 0.5651(2) 0.8766(2) 0.0439(11) Uani 1.000000 .
C017 C 0.4652(4) 1.0014(2) 0.6221(3) 0.0541(13) Uani 1.000000 .
C018 C 0.3057(4) 0.4971(2) 0.6500(3) 0.0534(13) Uani 1.000000 .
C019 C 0.4979(4) 0.9522(2) 0.7699(2) 0.0562(13) Uani 1.000000 .
H00R H 0.1730(3) 0.81961(19) 0.8395(2) 0.0443(12) Uiso 1.000000 R
H014 H 0.0343(4) 0.8062(2) 0.7142(3) 0.0491(13) Uiso 1.000000 R
H00w H 0.0842(3) 0.77264(19) 0.5889(2) 0.0430(12) Uiso 1.000000 R
H012 H 0.8125(3) 0.59053(19) 0.5166(2) 0.0395(11) Uiso 1.000000 R
H011 H 0.9982(3) 0.6019(2) 0.6016(2) 0.0461(12) Uiso 1.000000 R
H00I H 1.0253(3) 0.65237(19) 0.7359(2) 0.0401(11) Uiso 1.000000 R
H00H H 0.6658(3) 0.81056(18) 0.86250(19) 0.0334(10) Uiso 1.000000 R
H00N H 0.7984(3) 0.88412(19) 0.9508(2) 0.0387(11) Uiso 1.000000 R
H010 H 0.9280(3) 0.9479(2) 0.8946(2) 0.0430(12) Uiso 1.000000 R
H00T H 0.9340(3) 0.93608(19) 0.7507(2) 0.0372(11) Uiso 1.000000 R
H00J H 0.8977(3) 0.91078(18) 0.5839(2) 0.0357(11) Uiso 1.000000 R
H00Q H 0.8245(3) 0.88348(19) 0.4395(2) 0.0376(11) Uiso 1.000000 R
H1 H 0.6601(3) 0.81575(19) 0.3982(2) 0.0362(11) Uiso 1.000000 R
H00G H 0.5716(3) 0.76908(18) 0.50085(19) 0.0301(10) Uiso 1.000000 R
H00a H 0.4077(3) 0.61480(18) 0.6209(2) 0.0311(10) Uiso 1.000000 R
H00b H 0.5048(3) 0.56175(18) 0.6643(2) 0.0311(10) Uiso 1.000000 R
H00L H 0.5621(3) 0.54585(18) 0.8659(2) 0.0319(10) Uiso 1.000000 R
H00c H 0.9161(18) 0.7541(5) 0.8181(3) 0.0463(14) Uiso 1.000000 GR
H00d H 0.8125(4) 0.7099(11) 0.8375(6) 0.0463(14) Uiso 1.000000 GR
H00e H 0.9391(15) 0.6780(6) 0.8560(3) 0.0463(14) Uiso 1.000000 GR
H00O H 0.4019(3) 0.5322(2) 0.7662(2) 0.0454(12) Uiso 1.000000 R
H00f H 0.6295(3) 0.68653(18) 0.89757(19) 0.0312(10) Uiso 1.000000 R
H00k H 0.5012(3) 0.65989(18) 0.88782(19) 0.0312(10) Uiso 1.000000 R
H00m H 0.4776(3) 0.87392(18) 0.5806(2) 0.0341(11) Uiso 1.000000 R
H00p H 0.3862(3) 0.87441(18) 0.6384(2) 0.0341(11) Uiso 1.000000 R
H00s H 0.6823(15) 0.6014(8) 1.0268(2) 0.0543(15) Uiso 1.000000 GR
H00u H 0.5522(5) 0.5749(12) 1.0059(3) 0.0543(15) Uiso 1.000000 GR
H00v H 0.6549(19) 0.5216(4) 1.0089(4) 0.0543(15) Uiso 1.000000 GR
H00x H 0.6176(5) 0.6441(10) 0.4767(3) 0.0452(14) Uiso 1.000000 GR
H00y H 0.5910(8) 0.5842(3) 0.5376(10) 0.0452(14) Uiso 1.000000 GR
H H 0.5577(5) 0.6620(8) 0.5534(8) 0.0452(14) Uiso 1.000000 GR
H00z H 0.3068(19) 0.7868(2) 0.5268(7) 0.0527(14) Uiso 1.000000 GR
Ha H 0.3523(13) 0.7146(9) 0.5691(2) 0.0527(14) Uiso 1.000000 GR
Hb H 0.2208(7) 0.7229(10) 0.5190(6) 0.0527(14) Uiso 1.000000 GR
H00 H 0.4697(8) 0.7783(9) 0.8731(6) 0.0563(15) Uiso 1.000000 GR
Hc H 0.4187(14) 0.8527(2) 0.8849(7) 0.0563(15) Uiso 1.000000 GR
Hd H 0.3690(8) 0.7863(11) 0.9227(3) 0.0563(15) Uiso 1.000000 GR
H01a H 0.2247(14) 0.6220(10) 0.6801(4) 0.0700(17) Uiso 1.000000 GR
H01b H 0.2144(12) 0.5706(3) 0.7558(14) 0.0700(17) Uiso 1.000000 GR
H01c H 0.3021(4) 0.6339(8) 0.7747(12) 0.0700(17) Uiso 1.000000 GR
H015 H 0.6043(4) 0.9426(2) 0.6861(2) 0.0493(12) Uiso 1.000000 R
H01d H 0.7265(6) 0.5718(12) 0.8151(3) 0.0658(17) Uiso 1.000000 GR
H01e H 0.7918(6) 0.5964(8) 0.9090(12) 0.0658(17) Uiso 1.000000 GR
H01f H 0.7558(10) 0.5175(4) 0.8920(14) 0.0658(17) Uiso 1.000000 GR
H01g H 0.4807(19) 0.9948(7) 0.5653(5) 0.0812(19) Uiso 1.000000 GR
H01h H 0.3820(5) 1.0017(8) 0.6170(13) 0.0812(19) Uiso 1.000000 GR
H01i H 0.4981(16) 1.0452(2) 0.6462(9) 0.0812(19) Uiso 1.000000 GR
H01j H 0.2533(18) 0.4703(9) 0.6759(8) 0.0801(19) Uiso 1.000000 GR
H01k H 0.2629(19) 0.5173(2) 0.5960(7) 0.0801(19) Uiso 1.000000 GR
H01l H 0.3661(4) 0.4669(8) 0.6388(13) 0.0801(19) Uiso 1.000000 GR
H01m H 0.4150(4) 0.9520(15) 0.7661(3) 0.084(2) Uiso 1.000000 GR
H01n H 0.534(2) 0.9148(8) 0.8074(6) 0.084(2) Uiso 1.000000 GR
H01o H 0.530(2) 0.9963(7) 0.7936(8) 0.084(2) Uiso 1.000000 GR


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
Al01 N002 2.019(3) . y
Al01 N003 1.849(3) . y
Al01 C00D 1.993(3) . y
Al01 C00P 1.987(3) . y
N002 C004 1.454(4) . ?
N002 C00A 1.300(4) . ?
N003 C007 1.449(4) . ?
N003 C00B 1.481(4) . ?
C004 C00C 1.401(5) . ?
C004 C00E 1.407(4) . ?
C005 C008 1.479(4) . ?
C005 C00F 1.398(5) . ?
C005 C00J 1.392(4) . ?
C006 C007 1.417(5) . ?
C006 C00I 1.393(5) . ?
C006 C00M 1.506(4) . ?
C007 C00K 1.411(4) . ?
C008 C009 1.405(4) . ?
C008 C00T 1.387(5) . ?
C009 C00B 1.555(4) . ?
C009 C00H 1.377(4) . ?
C00A C00B 1.527(5) . ?
C00A C00S 1.513(5) . ?
C00B C00F 1.544(4) . ?
C00C C00V 1.384(5) . ?
C00C C00X 1.512(4) . ?
C00D C00O 1.532(5) . ?
C00E C00R 1.400(5) . ?
C00E C00Y 1.514(5) . ?
C00F C00G 1.382(4) . ?
C00G C00Z 1.389(4) . ?
C00H C00N 1.396(5) . ?
C00I C011 1.377(5) . ?
C00J C00Q 1.380(5) . ?
C00K C00W 1.507(5) . ?
C00K C012 1.398(5) . ?
C00L C00P 1.546(5) . ?
C00L C00U 1.529(4) . ?
C00L C016 1.518(5) . ?
C00N C010 1.389(5) . ?
C00O C013 1.511(5) . ?
C00O C018 1.532(5) . ?
C00Q C00Z 1.393(5) . ?
C00R C014 1.367(5) . ?
C00S C015 1.537(5) . ?
C00T C010 1.384(4) . ?
C00V C014 1.380(5) . ?
C011 C012 1.382(5) . ?
C015 C017 1.533(5) . ?
C015 C019 1.516(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
N003 Al01 N002 83.33(12) . . y
C00D Al01 N002 111.68(13) . . y
C00D Al01 N003 116.89(13) . . y
C00P Al01 N002 111.61(13) . . y
C00P Al01 N003 119.42(14) . . y
C00P Al01 C00D 110.77(14) . . y
C004 N002 Al01 124.5(2) . . ?
C00A N002 Al01 114.1(2) . . ?
C00A N002 C004 120.5(3) . . ?
C007 N003 Al01 128.0(2) . . ?
C00B N003 Al01 116.2(2) . . ?
C00B N003 C007 115.8(2) . . ?
C00C C004 N002 119.0(3) . . ?
C00E C004 N002 119.6(3) . . ?
C00E C004 C00C 121.4(3) . . ?
C00F C005 C008 109.1(3) . . ?
C00J C005 C008 129.5(3) . . ?
C00J C005 C00F 121.4(3) . . ?
C00I C006 C007 119.3(3) . . ?
C00M C006 C007 122.8(3) . . ?
C00M C006 C00I 117.9(3) . . ?
C006 C007 N003 122.0(3) . . ?
C00K C007 N003 119.5(3) . . ?
C00K C007 C006 118.5(3) . . ?
C009 C008 C005 108.4(3) . . ?
C00T C008 C005 130.7(3) . . ?
C00T C008 C009 120.7(3) . . ?
C00B C009 C008 110.7(3) . . ?
C00H C009 C008 120.4(3) . . ?
C00H C009 C00B 128.8(3) . . ?
C00B C00A N002 115.6(3) . . ?
C00S C00A N002 123.8(3) . . ?
C00S C00A C00B 120.5(3) . . ?
C009 C00B N003 115.1(3) . . ?
C00A C00B N003 107.4(3) . . ?
C00A C00B C009 106.3(2) . . ?
C00F C00B N003 114.4(3) . . ?
C00F C00B C009 100.4(2) . . ?
C00F C00B C00A 113.1(3) . . ?
C00V C00C C004 118.6(3) . . ?
C00X C00C C004 121.6(3) . . ?
C00X C00C C00V 119.8(3) . . ?
C00O C00D Al01 121.8(2) . . ?
C00R C00E C004 117.4(3) . . ?
C00Y C00E C004 122.8(3) . . ?
C00Y C00E C00R 119.8(3) . . ?
C00B C00F C005 110.9(3) . . ?
C00G C00F C005 119.8(3) . . ?
C00G C00F C00B 129.3(3) . . ?
C00Z C00G C00F 119.0(3) . . ?
C00N C00H C009 118.6(3) . . ?
C011 C00I C006 121.9(4) . . ?
C00Q C00J C005 118.3(3) . . ?
C00W C00K C007 123.4(3) . . ?
C012 C00K C007 119.7(3) . . ?
C012 C00K C00W 116.9(3) . . ?
C00U C00L C00P 112.3(3) . . ?
C016 C00L C00P 112.4(3) . . ?
C016 C00L C00U 109.9(3) . . ?
C010 C00N C00H 120.8(3) . . ?
C013 C00O C00D 113.0(3) . . ?
C018 C00O C00D 111.7(3) . . ?
C018 C00O C013 109.7(3) . . ?
C00L C00P Al01 117.2(2) . . ?
C00Z C00Q C00J 120.6(3) . . ?
C014 C00R C00E 121.5(3) . . ?
C015 C00S C00A 118.8(3) . . ?
C010 C00T C008 118.6(3) . . ?
C014 C00V C00C 120.8(4) . . ?
C00Q C00Z C00G 120.9(3) . . ?
C00T C010 C00N 120.8(3) . . ?
C012 C011 C00I 118.9(3) . . ?
C011 C012 C00K 121.4(3) . . ?
C00V C014 C00R 120.4(4) . . ?
C017 C015 C00S 108.4(3) . . ?
C019 C015 C00S 111.8(3) . . ?
C019 C015 C017 110.3(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
