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

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

data_4c
_database_code_depnum_ccdc_archive 'CCDC 1870238'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H47 Al N2'
_chemical_formula_sum            'C32 H47 Al N2'
_chemical_formula_weight         486.69

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

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

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

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

_cell_length_a                   10.5476(5)
_cell_length_b                   13.0639(6)
_cell_length_c                   22.5422(13)
_cell_angle_alpha                90
_cell_angle_beta                 99.217(5)
_cell_angle_gamma                90
_cell_volume                     3066.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2762
_cell_measurement_theta_min      2.9010
_cell_measurement_theta_max      27.7720

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            10831
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.554
_diffrn_reflns_theta_max         28.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6182
_reflns_number_gt                4459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0714P)²+1.0924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6182
_refine_ls_number_parameters     342
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1591
_refine_ls_wR_factor_gt          0.1404
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.18689(6) 0.69390(5) 0.37857(3) 0.03171(18) Uani 1 1 d D . . . .
H1 H 0.060(2) 0.7392(16) 0.3883(10) 0.043(6) Uiso 1 1 d . . . . .
N1 N 0.20433(14) 0.70604(12) 0.29618(7) 0.0276(4) Uani 1 1 d . . . . .
C1 C 0.23765(17) 0.79608(15) 0.27538(9) 0.0295(4) Uani 1 1 d . . . . .
C2 C 0.29452(18) 0.87373(15) 0.31355(9) 0.0319(5) Uani 1 1 d . . . . .
H2A H 0.300811 0.938892 0.295544 0.038 Uiso 1 1 calc R U . . .
C3 C 0.34307(18) 0.86707(15) 0.37482(9) 0.0322(5) Uani 1 1 d . . . . .
N3 N 0.32186(15) 0.78663(12) 0.40791(7) 0.0299(4) Uani 1 1 d . . . . .
C4 C 0.2161(2) 0.81726(18) 0.20914(10) 0.0414(5) Uani 1 1 d . . . . .
H4A H 0.243130 0.757793 0.187778 0.062 Uiso 1 1 calc R U . . .
H4B H 0.266444 0.877241 0.201017 0.062 Uiso 1 1 calc R U . . .
H4C H 0.124724 0.830581 0.195332 0.062 Uiso 1 1 calc R U . . .
C5 C 0.4230(2) 0.95538(18) 0.40239(11) 0.0510(6) Uani 1 1 d . . . . .
H5A H 0.385804 0.982637 0.436287 0.077 Uiso 1 1 calc R U . . .
H5B H 0.424427 1.009174 0.372209 0.077 Uiso 1 1 calc R U . . .
H5C H 0.510817 0.931886 0.416654 0.077 Uiso 1 1 calc R U . . .
C6 C 0.16477(18) 0.62276(15) 0.25503(9) 0.0298(4) Uani 1 1 d . . . . .
C7 C 0.2557(2) 0.54776(16) 0.24747(10) 0.0365(5) Uani 1 1 d . . . . .
C8 C 0.2162(2) 0.46632(17) 0.20947(11) 0.0458(6) Uani 1 1 d . . . . .
H8A H 0.277007 0.415459 0.203109 0.055 Uiso 1 1 calc R U . . .
C9 C 0.0912(2) 0.45720(18) 0.18071(12) 0.0504(6) Uani 1 1 d . . . . .
H9A H 0.066381 0.400735 0.154902 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0029(2) 0.53049(18) 0.18970(11) 0.0464(6) Uani 1 1 d . . . . .
H10A H -0.083380 0.523490 0.170160 0.056 Uiso 1 1 calc R U . . .
C11 C 0.03650(19) 0.61482(16) 0.22672(10) 0.0374(5) Uani 1 1 d . . . . .
C12 C 0.3928(2) 0.55501(18) 0.27975(11) 0.0437(6) Uani 1 1 d . . . . .
H12A H 0.390775 0.591707 0.318516 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4541(3) 0.4505(2) 0.29518(15) 0.0742(9) Uani 1 1 d . . . . .
H13A H 0.400537 0.411124 0.318713 0.111 Uiso 1 1 calc R U . . .
H13B H 0.539815 0.459717 0.318716 0.111 Uiso 1 1 calc R U . . .
H13C H 0.461129 0.413517 0.258025 0.111 Uiso 1 1 calc R U . . .
C14 C 0.4760(2) 0.6178(2) 0.24422(14) 0.0640(8) Uani 1 1 d . . . . .
H14A H 0.477804 0.585054 0.205243 0.096 Uiso 1 1 calc R U . . .
H14B H 0.563462 0.621871 0.266613 0.096 Uiso 1 1 calc R U . . .
H14C H 0.440225 0.686885 0.237868 0.096 Uiso 1 1 calc R U . . .
C15 C -0.0648(2) 0.6923(2) 0.23591(12) 0.0502(6) Uani 1 1 d . . . . .
H15A H -0.020015 0.753145 0.256524 0.060 Uiso 1 1 calc R U . . .
C16 C -0.1420(3) 0.7290(3) 0.17673(16) 0.0819(10) Uani 1 1 d . . . . .
H16A H -0.083209 0.753343 0.150271 0.123 Uiso 1 1 calc R U . . .
H16B H -0.198978 0.784914 0.184563 0.123 Uiso 1 1 calc R U . . .
H16C H -0.193472 0.672182 0.157311 0.123 Uiso 1 1 calc R U . . .
C17 C -0.1538(3) 0.6490(3) 0.27688(16) 0.0788(10) Uani 1 1 d . . . . .
H17A H -0.199460 0.589356 0.257644 0.118 Uiso 1 1 calc R U . . .
H17B H -0.216043 0.701412 0.284045 0.118 Uiso 1 1 calc R U . . .
H17C H -0.102879 0.628386 0.315267 0.118 Uiso 1 1 calc R U . . .
C18 C 0.38739(19) 0.77904(15) 0.46941(9) 0.0341(5) Uani 1 1 d . . . . .
C19 C 0.3257(2) 0.81499(17) 0.51614(10) 0.0377(5) Uani 1 1 d . . . . .
C20 C 0.3894(2) 0.80466(19) 0.57477(10) 0.0469(6) Uani 1 1 d . . . . .
H20A H 0.349597 0.828758 0.607056 0.056 Uiso 1 1 calc R U . . .
C21 C 0.5090(2) 0.7601(2) 0.58689(11) 0.0511(6) Uani 1 1 d . . . . .
H21A H 0.551207 0.754135 0.627258 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5675(2) 0.72433(19) 0.54076(11) 0.0494(6) Uani 1 1 d . . . . .
H22A H 0.649835 0.693341 0.549778 0.059 Uiso 1 1 calc R U . . .
C23 C 0.5087(2) 0.73249(17) 0.48102(10) 0.0395(5) Uani 1 1 d . . . . .
C24 C 0.1943(2) 0.86585(18) 0.50527(11) 0.0440(6) Uani 1 1 d . . . . .
H24A H 0.164553 0.868085 0.460880 0.053 Uiso 1 1 calc R U . . .
C25 C 0.2023(3) 0.9762(2) 0.52845(14) 0.0667(8) Uani 1 1 d . . . . .
H25A H 0.229810 0.976097 0.572088 0.100 Uiso 1 1 calc R U . . .
H25B H 0.117774 1.008603 0.518887 0.100 Uiso 1 1 calc R U . . .
H25C H 0.264635 1.014380 0.509208 0.100 Uiso 1 1 calc R U . . .
C26 C 0.0966(2) 0.8049(2) 0.53317(14) 0.0680(8) Uani 1 1 d . . . . .
H26A H 0.094151 0.734358 0.518177 0.102 Uiso 1 1 calc R U . . .
H26B H 0.011619 0.836137 0.522378 0.102 Uiso 1 1 calc R U . . .
H26C H 0.121031 0.804666 0.576986 0.102 Uiso 1 1 calc R U . . .
C27 C 0.5773(2) 0.69235(19) 0.43127(11) 0.0486(6) Uani 1 1 d . . . . .
H27A H 0.517120 0.698636 0.392371 0.058 Uiso 1 1 calc R U . . .
C28 C 0.6138(3) 0.5805(2) 0.44027(16) 0.0776(9) Uani 1 1 d . . . . .
H28A H 0.675420 0.572781 0.477435 0.116 Uiso 1 1 calc R U . . .
H28B H 0.652777 0.556484 0.406157 0.116 Uiso 1 1 calc R U . . .
H28C H 0.536733 0.540023 0.443028 0.116 Uiso 1 1 calc R U . . .
C29 C 0.6972(3) 0.7550(3) 0.42628(17) 0.0926(11) Uani 1 1 d . . . . .
H29A H 0.672960 0.826557 0.417636 0.139 Uiso 1 1 calc R U . . .
H29B H 0.738655 0.727600 0.393742 0.139 Uiso 1 1 calc R U . . .
H29C H 0.757004 0.751206 0.464262 0.139 Uiso 1 1 calc R U . . .
C31 C 0.1965(6) 0.5516(5) 0.4062(3) 0.0382(18) Uiso 0.417(3) 1 d D U P A 1
H31A H 0.267452 0.516914 0.390308 0.046 Uiso 0.417(3) 1 calc R U P A 1
H31B H 0.217406 0.550884 0.450638 0.046 Uiso 0.417(3) 1 calc R U P A 1
C32 C 0.0806(6) 0.4947(4) 0.3884(3) 0.0463(15) Uiso 0.417(3) 1 d D U P A 1
H32A H 0.078544 0.454414 0.353136 0.056 Uiso 0.417(3) 1 calc R U P A 1
C33 C -0.0231(8) 0.4901(8) 0.4135(5) 0.083(3) Uiso 0.417(3) 1 d D U P A 1
H33A H -0.027998 0.528354 0.448877 0.100 Uiso 0.417(3) 1 calc R U P A 1
H33B H -0.093318 0.448469 0.396288 0.100 Uiso 0.417(3) 1 calc R U P A 1
C31' C 0.2413(7) 0.5535(5) 0.4125(3) 0.0356(17) Uiso 0.394(3) 1 d D U P A 2
H31C H 0.321805 0.532654 0.398543 0.043 Uiso 0.394(3) 1 calc R U P A 2
H31D H 0.258141 0.556976 0.456937 0.043 Uiso 0.394(3) 1 calc R U P A 2
C32' C 0.1430(6) 0.4786(4) 0.3937(3) 0.0426(15) Uiso 0.394(3) 1 d D U P A 2
H32B H 0.140323 0.455048 0.353627 0.051 Uiso 0.394(3) 1 calc R U P A 2
C33' C 0.0572(9) 0.4373(7) 0.4216(4) 0.076(3) Uiso 0.394(3) 1 d D U P A 2
H33C H 0.052812 0.456263 0.461940 0.091 Uiso 0.394(3) 1 calc R U P A 2
H33D H -0.001038 0.388123 0.401777 0.091 Uiso 0.394(3) 1 calc R U P A 2
C31" C 0.2118(12) 0.5694(9) 0.4237(6) 0.031(3) Uiso 0.189(3) 1 d D U P A 3
H31E H 0.262245 0.523045 0.401687 0.038 Uiso 0.189(3) 1 calc R U P A 3
H31F H 0.266900 0.585995 0.462314 0.038 Uiso 0.189(3) 1 calc R U P A 3
C32" C 0.1110(13) 0.5148(10) 0.4370(7) 0.068(4) Uiso 0.189(3) 1 d D U P A 3
H32C H 0.117421 0.514257 0.479479 0.082 Uiso 0.189(3) 1 calc R U P A 3
C33" C 0.0112(16) 0.4638(12) 0.4158(7) 0.036(3) Uiso 0.189(3) 1 d D U P A 3
H33E H -0.011920 0.455447 0.373544 0.043 Uiso 0.189(3) 1 calc R U P A 3
H33F H -0.040313 0.434113 0.442151 0.043 Uiso 0.189(3) 1 calc R U P A 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.9021(18) . ?
Al1 N3 1.9052(17) . ?
Al1 C31" 1.914(10) . ?
Al1 C31 1.959(6) . ?
Al1 C31' 2.034(6) . ?
N1 C1 1.334(2) . ?
N1 C6 1.447(2) . ?
C1 C2 1.401(3) . ?
C1 C4 1.500(3) . ?
C2 C3 1.397(3) . ?
C3 N3 1.328(2) . ?
C3 C5 1.503(3) . ?
N3 C18 1.450(2) . ?
C6 C7 1.401(3) . ?
C6 C11 1.404(3) . ?
C7 C8 1.387(3) . ?
C7 C12 1.514(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.393(3) . ?
C11 C15 1.511(3) . ?
C12 C14 1.519(4) . ?
C12 C13 1.527(3) . ?
C15 C16 1.524(4) . ?
C15 C17 1.527(4) . ?
C18 C23 1.403(3) . ?
C18 C19 1.405(3) . ?
C19 C20 1.390(3) . ?
C19 C24 1.521(3) . ?
C20 C21 1.377(3) . ?
C21 C22 1.373(4) . ?
C22 C23 1.394(3) . ?
C23 C27 1.521(3) . ?
C24 C26 1.516(3) . ?
C24 C25 1.530(4) . ?
C27 C28 1.516(4) . ?
C27 C29 1.526(4) . ?
C31 C32 1.432(8) . ?
C32 C33 1.311(9) . ?
C31' C32' 1.440(8) . ?
C32' C33' 1.299(9) . ?
C31" C32" 1.353(12) . ?
C32" C33" 1.273(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N3 95.87(7) . . ?
N1 Al1 C31" 124.3(5) . . ?
N3 Al1 C31" 108.9(4) . . ?
N1 Al1 C31 112.4(2) . . ?
N3 Al1 C31 119.7(2) . . ?
N1 Al1 C31' 112.1(2) . . ?
N3 Al1 C31' 107.0(2) . . ?
C1 N1 C6 120.18(16) . . ?
C1 N1 Al1 119.26(13) . . ?
C6 N1 Al1 120.01(12) . . ?
N1 C1 C2 122.23(18) . . ?
N1 C1 C4 120.41(18) . . ?
C2 C1 C4 117.35(18) . . ?
C3 C2 C1 127.96(18) . . ?
N3 C3 C2 122.45(18) . . ?
N3 C3 C5 120.58(18) . . ?
C2 C3 C5 116.97(18) . . ?
C3 N3 C18 119.58(16) . . ?
C3 N3 Al1 119.46(13) . . ?
C18 N3 Al1 120.24(13) . . ?
C7 C6 C11 121.46(19) . . ?
C7 C6 N1 118.11(17) . . ?
C11 C6 N1 120.31(17) . . ?
C8 C7 C6 117.9(2) . . ?
C8 C7 C12 120.9(2) . . ?
C6 C7 C12 121.19(19) . . ?
C9 C8 C7 121.8(2) . . ?
C10 C9 C8 119.4(2) . . ?
C9 C10 C11 121.8(2) . . ?
C10 C11 C6 117.7(2) . . ?
C10 C11 C15 119.65(19) . . ?
C6 C11 C15 122.66(19) . . ?
C7 C12 C14 111.58(19) . . ?
C7 C12 C13 113.0(2) . . ?
C14 C12 C13 110.1(2) . . ?
C11 C15 C16 112.4(2) . . ?
C11 C15 C17 110.5(2) . . ?
C16 C15 C17 110.6(2) . . ?
C23 C18 C19 121.5(2) . . ?
C23 C18 N3 119.25(19) . . ?
C19 C18 N3 119.16(18) . . ?
C20 C19 C18 118.0(2) . . ?
C20 C19 C24 119.0(2) . . ?
C18 C19 C24 123.00(19) . . ?
C21 C20 C19 121.2(2) . . ?
C22 C21 C20 120.2(2) . . ?
C21 C22 C23 121.4(2) . . ?
C22 C23 C18 117.7(2) . . ?
C22 C23 C27 119.7(2) . . ?
C18 C23 C27 122.6(2) . . ?
C26 C24 C19 111.5(2) . . ?
C26 C24 C25 111.0(2) . . ?
C19 C24 C25 110.90(19) . . ?
C28 C27 C23 112.0(2) . . ?
C28 C27 C29 109.3(2) . . ?
C23 C27 C29 111.5(2) . . ?
C32 C31 Al1 113.9(5) . . ?
C33 C32 C31 129.5(7) . . ?
C32' C31' Al1 110.9(5) . . ?
C33' C32' C31' 131.6(7) . . ?
C32" C31" Al1 121.3(10) . . ?
C33" C32" C31" 145.6(16) . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_2d
_database_code_depnum_ccdc_archive 'CCDC 1870239'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H53 Al N2, 0.5(C7 H8)'
_chemical_formula_sum            'C38.50 H57 Al N2'
_chemical_formula_weight         574.84

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

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

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

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

_cell_length_a                   19.4468(12)
_cell_length_b                   18.4781(7)
_cell_length_c                   20.5105(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.346(7)
_cell_angle_gamma                90
_cell_volume                     7199.8(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3216
_cell_measurement_theta_min      2.5350
_cell_measurement_theta_max      27.3100

_exptl_crystal_description       blocks
_exptl_crystal_colour            'Dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_F_000             2520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.483
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.258
_exptl_absorpt_coefficient_mu    0.083
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number            13050
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.428
_diffrn_reflns_theta_max         28.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.805
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.805
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7244
_reflns_number_gt                4860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+11.4769P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7244
_refine_ls_number_parameters     428
_refine_ls_number_restraints     310
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2093
_refine_ls_wR_factor_gt          0.1808
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.19897(5) 0.22005(4) 0.25515(4) 0.0532(3) Uani 1 1 d . . . . .
C1 C 0.21362(15) 0.29905(15) 0.13947(13) 0.0472(7) Uani 1 1 d . . . . .
N1 N 0.21169(11) 0.23396(11) 0.16739(10) 0.0386(5) Uani 1 1 d . . . . .
C2 C 0.20659(16) 0.36347(15) 0.17309(13) 0.0536(7) Uani 1 1 d . . . . .
H2 H 0.202662 0.406311 0.146941 0.064 Uiso 1 1 calc R U . . .
C3 C 0.20460(15) 0.37298(14) 0.24032(13) 0.0478(7) Uani 1 1 d . . . . .
N3 N 0.20275(11) 0.31772(11) 0.28131(10) 0.0409(5) Uani 1 1 d D . . . .
C4 C 0.2275(2) 0.30574(18) 0.07015(15) 0.0726(10) Uani 1 1 d . . . . .
H4A H 0.277394 0.296123 0.071549 0.109 Uiso 1 1 calc R U . . .
H4B H 0.215744 0.354794 0.053258 0.109 Uiso 1 1 calc R U . . .
H4C H 0.198524 0.270630 0.040590 0.109 Uiso 1 1 calc R U . . .
C5 C 0.2070(2) 0.44941(15) 0.26551(16) 0.0716(10) Uani 1 1 d . . . . .
H5A H 0.161400 0.462024 0.275539 0.107 Uiso 1 1 calc R U . . .
H5B H 0.217190 0.482306 0.231316 0.107 Uiso 1 1 calc R U . . .
H5C H 0.243914 0.453786 0.306125 0.107 Uiso 1 1 calc R U . . .
C6 C 0.22570(14) 0.16981(13) 0.13132(12) 0.0399(6) Uani 1 1 d . . . . .
C7 C 0.29570(14) 0.14665(14) 0.13802(13) 0.0446(6) Uani 1 1 d . . . . .
C8 C 0.30738(16) 0.08496(15) 0.10309(15) 0.0521(7) Uani 1 1 d . . . . .
H8 H 0.354287 0.068448 0.106552 0.063 Uiso 1 1 calc R U . . .
C9 C 0.25341(17) 0.04737(16) 0.06392(15) 0.0569(8) Uani 1 1 d . . . . .
H9 H 0.262962 0.005709 0.040202 0.068 Uiso 1 1 calc R U . . .
C10 C 0.18558(17) 0.07009(16) 0.05910(15) 0.0565(7) Uani 1 1 d . . . . .
H10 H 0.148322 0.043365 0.032188 0.068 Uiso 1 1 calc R U . . .
C11 C 0.16963(15) 0.13142(15) 0.09259(13) 0.0473(6) Uani 1 1 d . . . . .
C12 C 0.35729(15) 0.18544(17) 0.18170(16) 0.0571(8) Uani 1 1 d . . . . .
H12 H 0.338524 0.227633 0.203005 0.069 Uiso 1 1 calc R U . . .
C13 C 0.3969(2) 0.1363(2) 0.2372(2) 0.0899(12) Uani 1 1 d . . . . .
H13A H 0.364111 0.117467 0.263245 0.135 Uiso 1 1 calc R U . . .
H13B H 0.434145 0.164008 0.266388 0.135 Uiso 1 1 calc R U . . .
H13C H 0.417921 0.095845 0.217370 0.135 Uiso 1 1 calc R U . . .
C14 C 0.4087(2) 0.2140(2) 0.1412(2) 0.0953(13) Uani 1 1 d . . . . .
H14A H 0.429746 0.173273 0.121871 0.143 Uiso 1 1 calc R U . . .
H14B H 0.445912 0.241849 0.170392 0.143 Uiso 1 1 calc R U . . .
H14C H 0.383609 0.245297 0.105337 0.143 Uiso 1 1 calc R U . . .
C15 C 0.09357(16) 0.15518(18) 0.08570(17) 0.0628(8) Uani 1 1 d . . . . .
H15 H 0.092820 0.191634 0.121578 0.075 Uiso 1 1 calc R U . . .
C16 C 0.0660(2) 0.1926(4) 0.0197(3) 0.138(2) Uani 1 1 d . . . . .
H16A H 0.096211 0.233889 0.015245 0.207 Uiso 1 1 calc R U . . .
H16B H 0.017862 0.209573 0.017855 0.207 Uiso 1 1 calc R U . . .
H16C H 0.065928 0.158406 -0.016909 0.207 Uiso 1 1 calc R U . . .
C17 C 0.0455(2) 0.0942(3) 0.0960(3) 0.1068(16) Uani 1 1 d . . . . .
H17A H 0.044949 0.057098 0.061753 0.160 Uiso 1 1 calc R U . . .
H17B H -0.002272 0.112888 0.092785 0.160 Uiso 1 1 calc R U . . .
H17C H 0.062554 0.072840 0.140294 0.160 Uiso 1 1 calc R U . . .
C18 C 0.2072(3) 0.3322(3) 0.35090(16) 0.0449(13) Uani 0.798(19) 1 d DG U P A 1
C19 C 0.1476(3) 0.3423(3) 0.3770(3) 0.0462(12) Uani 0.798(19) 1 d DG U P A 1
C20 C 0.1542(4) 0.3509(2) 0.4454(3) 0.0604(14) Uani 0.798(19) 1 d DG U P A 1
H20A H 0.113432 0.357774 0.463301 0.073 Uiso 0.798(19) 1 calc R U P A 1
C21 C 0.2204(5) 0.3495(2) 0.48766(17) 0.0625(16) Uani 0.798(19) 1 d DG U P A 1
H21A H 0.224902 0.355414 0.534395 0.075 Uiso 0.798(19) 1 calc R U P A 1
C22 C 0.2800(4) 0.3394(2) 0.46151(15) 0.0579(13) Uani 0.798(19) 1 d DG U P A 1
H22A H 0.325262 0.338490 0.490375 0.069 Uiso 0.798(19) 1 calc R U P A 1
C23 C 0.2734(3) 0.3308(3) 0.39313(16) 0.0531(13) Uani 0.798(19) 1 d DG U P A 1
C24 C 0.0733(4) 0.3467(3) 0.3329(4) 0.0578(14) Uani 0.798(19) 1 d D U P A 1
H24A H 0.077127 0.340287 0.285416 0.069 Uiso 0.798(19) 1 calc R U P A 1
C25 C 0.0405(5) 0.4210(4) 0.3397(6) 0.098(2) Uani 0.798(19) 1 d D U P A 1
H25A H 0.071358 0.458973 0.328762 0.147 Uiso 0.798(19) 1 calc R U P A 1
H25B H -0.005568 0.423983 0.308949 0.147 Uiso 0.798(19) 1 calc R U P A 1
H25C H 0.034642 0.427561 0.385588 0.147 Uiso 0.798(19) 1 calc R U P A 1
C26 C 0.0255(4) 0.2872(4) 0.3498(6) 0.102(2) Uani 0.798(19) 1 d D U P A 1
H26A H -0.021311 0.291717 0.320756 0.153 Uiso 0.798(19) 1 calc R U P A 1
H26B H 0.045454 0.239807 0.343058 0.153 Uiso 0.798(19) 1 calc R U P A 1
H26C H 0.021802 0.292025 0.396529 0.153 Uiso 0.798(19) 1 calc R U P A 1
C27 C 0.3418(3) 0.3211(3) 0.3673(3) 0.0595(15) Uani 0.798(19) 1 d D U P A 1
H27A H 0.328002 0.313355 0.317946 0.071 Uiso 0.798(19) 1 calc R U P A 1
C28 C 0.3856(4) 0.2559(3) 0.3972(4) 0.0788(17) Uani 0.798(19) 1 d D U P A 1
H28A H 0.428057 0.252876 0.378756 0.118 Uiso 0.798(19) 1 calc R U P A 1
H28B H 0.399166 0.261308 0.445797 0.118 Uiso 0.798(19) 1 calc R U P A 1
H28C H 0.357834 0.211580 0.386278 0.118 Uiso 0.798(19) 1 calc R U P A 1
C29 C 0.3878(5) 0.3901(4) 0.3794(7) 0.099(2) Uani 0.798(19) 1 d D U P A 1
H29A H 0.359684 0.431966 0.360210 0.148 Uiso 0.798(19) 1 calc R U P A 1
H29B H 0.404674 0.397385 0.427476 0.148 Uiso 0.798(19) 1 calc R U P A 1
H29C H 0.428074 0.384584 0.358158 0.148 Uiso 0.798(19) 1 calc R U P A 1
C18' C 0.2201(9) 0.3292(14) 0.3556(5) 0.030(4) Uiso 0.202(19) 1 d DG U P A 2
C19' C 0.1652(7) 0.3370(12) 0.3888(7) 0.063(6) Uiso 0.202(19) 1 d DG U P A 2
C20' C 0.1796(9) 0.3465(10) 0.4576(7) 0.038(4) Uiso 0.202(19) 1 d DG U P A 2
H20B H 0.142076 0.351887 0.480213 0.046 Uiso 0.202(19) 1 calc R U P A 2
C21' C 0.2489(10) 0.3481(9) 0.4933(5) 0.050(4) Uiso 0.202(19) 1 d DG U P A 2
H21B H 0.258773 0.354638 0.540302 0.060 Uiso 0.202(19) 1 calc R U P A 2
C22' C 0.3038(8) 0.3403(11) 0.4602(7) 0.058(5) Uiso 0.202(19) 1 d DG U P A 2
H22B H 0.351182 0.341406 0.484551 0.070 Uiso 0.202(19) 1 calc R U P A 2
C23' C 0.2894(8) 0.3308(13) 0.3913(7) 0.028(3) Uiso 0.202(19) 1 d DG U P A 2
C24' C 0.0892(9) 0.3361(13) 0.3504(11) 0.054(6) Uiso 0.202(19) 1 d D U P A 2
H24B H 0.090417 0.319642 0.304192 0.065 Uiso 0.202(19) 1 calc R U P A 2
C25' C 0.0531(17) 0.4099(15) 0.343(2) 0.086(8) Uiso 0.202(19) 1 d D U P A 2
H25D H 0.004533 0.404558 0.317468 0.129 Uiso 0.202(19) 1 calc R U P A 2
H25E H 0.052949 0.429938 0.386900 0.129 Uiso 0.202(19) 1 calc R U P A 2
H25F H 0.078670 0.442732 0.318714 0.129 Uiso 0.202(19) 1 calc R U P A 2
C26' C 0.0425(13) 0.2812(13) 0.3774(15) 0.075(6) Uiso 0.202(19) 1 d D U P A 2
H26D H -0.005558 0.283424 0.350492 0.112 Uiso 0.202(19) 1 calc R U P A 2
H26E H 0.061392 0.232299 0.375077 0.112 Uiso 0.202(19) 1 calc R U P A 2
H26F H 0.042067 0.292915 0.423936 0.112 Uiso 0.202(19) 1 calc R U P A 2
C27' C 0.3524(11) 0.3329(14) 0.3585(13) 0.057(6) Uiso 0.202(19) 1 d D U P A 2
H27B H 0.335391 0.334042 0.308927 0.068 Uiso 0.202(19) 1 calc R U P A 2
C28' C 0.3962(16) 0.2636(15) 0.3782(18) 0.087(8) Uiso 0.202(19) 1 d D U P A 2
H28D H 0.437098 0.264055 0.357372 0.131 Uiso 0.202(19) 1 calc R U P A 2
H28E H 0.412124 0.261670 0.426795 0.131 Uiso 0.202(19) 1 calc R U P A 2
H28F H 0.367095 0.221076 0.362795 0.131 Uiso 0.202(19) 1 calc R U P A 2
C29' C 0.400(2) 0.3986(16) 0.380(3) 0.102(8) Uiso 0.202(19) 1 d D U P A 2
H29D H 0.439398 0.397719 0.358037 0.153 Uiso 0.202(19) 1 calc R U P A 2
H29E H 0.372384 0.443071 0.368242 0.153 Uiso 0.202(19) 1 calc R U P A 2
H29F H 0.417250 0.397170 0.428826 0.153 Uiso 0.202(19) 1 calc R U P A 2
C31 C 0.2472(5) 0.1373(6) 0.3117(6) 0.036(3) Uiso 0.434(3) 1 d D U P B 1
H31A H 0.261465 0.095012 0.288034 0.044 Uiso 0.434(3) 1 calc R U P B 1
H31B H 0.280321 0.149786 0.353889 0.044 Uiso 0.434(3) 1 calc R U P B 1
C32 C 0.1667(4) 0.1472(3) 0.3093(4) 0.0448(16) Uiso 0.434(3) 1 d D U P B 1
H32A H 0.161422 0.170329 0.351986 0.054 Uiso 0.434(3) 1 calc R U P B 1
C33 C 0.1191(4) 0.0800(4) 0.2976(5) 0.075(2) Uiso 0.434(3) 1 d D U P B 1
H33A H 0.119384 0.060548 0.252677 0.090 Uiso 0.434(3) 1 calc R U P B 1
H33B H 0.070270 0.095335 0.297546 0.090 Uiso 0.434(3) 1 calc R U P B 1
C34 C 0.1395(9) 0.0180(7) 0.3494(8) 0.123(5) Uiso 0.434(3) 1 d D U P B 1
H34A H 0.181013 -0.007702 0.339965 0.148 Uiso 0.434(3) 1 calc R U P B 1
H34B H 0.153607 0.039594 0.394461 0.148 Uiso 0.434(3) 1 calc R U P B 1
C35 C 0.0805(7) -0.0380(7) 0.3501(7) 0.124(4) Uiso 0.434(3) 1 d D U P B 1
H35A H 0.085949 -0.061077 0.394465 0.149 Uiso 0.434(3) 1 calc R U P B 1
H35B H 0.033395 -0.015292 0.337778 0.149 Uiso 0.434(3) 1 calc R U P B 1
C36 C 0.0918(6) -0.0932(6) 0.2967(6) 0.105(4) Uiso 0.434(3) 1 d D U P B 1
H36A H 0.056619 -0.131756 0.292954 0.157 Uiso 0.434(3) 1 calc R U P B 1
H36B H 0.086968 -0.068680 0.253624 0.157 Uiso 0.434(3) 1 calc R U P B 1
H36C H 0.139089 -0.114087 0.309842 0.157 Uiso 0.434(3) 1 calc R U P B 1
C31' C 0.2366(7) 0.1395(10) 0.3095(10) 0.054(6) Uiso 0.336(3) 1 d D U P B 2
H31C H 0.267671 0.106117 0.291402 0.065 Uiso 0.336(3) 1 calc R U P B 2
H31D H 0.251506 0.148185 0.358126 0.065 Uiso 0.336(3) 1 calc R U P B 2
C32' C 0.1565(5) 0.1334(6) 0.2804(5) 0.043(2) Uiso 0.336(3) 1 d D U P B 2
H32B H 0.147641 0.098472 0.242302 0.051 Uiso 0.336(3) 1 calc R U P B 2
C33' C 0.1155(5) 0.1116(5) 0.3312(5) 0.060(2) Uiso 0.336(3) 1 d D U P B 2
H33C H 0.065128 0.122298 0.313036 0.072 Uiso 0.336(3) 1 calc R U P B 2
H33D H 0.130926 0.141862 0.371472 0.072 Uiso 0.336(3) 1 calc R U P B 2
C34' C 0.1222(5) 0.0313(4) 0.3524(5) 0.042(2) Uiso 0.336(3) 1 d D U P B 2
H34C H 0.172723 0.018292 0.364951 0.051 Uiso 0.336(3) 1 calc R U P B 2
H34D H 0.101762 0.024623 0.392197 0.051 Uiso 0.336(3) 1 calc R U P B 2
C35' C 0.0851(9) -0.0200(7) 0.2968(7) 0.115(5) Uiso 0.336(3) 1 d D U P B 2
H35C H 0.109577 -0.021687 0.259221 0.138 Uiso 0.336(3) 1 calc R U P B 2
H35D H 0.035313 -0.005998 0.279878 0.138 Uiso 0.336(3) 1 calc R U P B 2
C36' C 0.0912(13) -0.0934(9) 0.3352(13) 0.152(7) Uiso 0.336(3) 1 d D U P B 2
H36D H 0.069048 -0.131761 0.304846 0.228 Uiso 0.336(3) 1 calc R U P B 2
H36E H 0.140971 -0.105032 0.352142 0.228 Uiso 0.336(3) 1 calc R U P B 2
H36F H 0.067419 -0.089493 0.372601 0.228 Uiso 0.336(3) 1 calc R U P B 2
C31" C 0.1058(6) 0.1648(7) 0.2583(7) 0.054(3) Uiso 0.230(3) 1 d D U P B 3
H31E H 0.080008 0.178847 0.293094 0.065 Uiso 0.230(3) 1 calc R U P B 3
H31F H 0.075878 0.148481 0.215565 0.065 Uiso 0.230(3) 1 calc R U P B 3
C32" C 0.1805(9) 0.1295(9) 0.2814(8) 0.060(5) Uiso 0.230(3) 1 d D U P B 3
H32C H 0.187936 0.094189 0.246546 0.073 Uiso 0.230(3) 1 calc R U P B 3
C33" C 0.2001(10) 0.0946(12) 0.3471(10) 0.134(7) Uiso 0.230(3) 1 d D U P B 3
H33E H 0.211432 0.133959 0.380448 0.161 Uiso 0.230(3) 1 calc R U P B 3
H33F H 0.244588 0.068143 0.347995 0.161 Uiso 0.230(3) 1 calc R U P B 3
C34" C 0.1489(11) 0.0402(9) 0.3738(9) 0.075(5) Uiso 0.230(3) 1 d D U P B 3
H34E H 0.172158 0.020115 0.417711 0.091 Uiso 0.230(3) 1 calc R U P B 3
H34F H 0.105148 0.065098 0.378338 0.091 Uiso 0.230(3) 1 calc R U P B 3
C35" C 0.1325(19) -0.0210(13) 0.3203(13) 0.161(10) Uiso 0.230(3) 1 d D U P B 3
H35E H 0.174509 -0.037950 0.304604 0.193 Uiso 0.230(3) 1 calc R U P B 3
H35F H 0.093772 -0.008909 0.282108 0.193 Uiso 0.230(3) 1 calc R U P B 3
C36" C 0.1095(19) -0.0738(15) 0.3729(16) 0.164(10) Uiso 0.230(3) 1 d D U P B 3
H36G H 0.095256 -0.120488 0.351634 0.247 Uiso 0.230(3) 1 calc R U P B 3
H36H H 0.149205 -0.080951 0.410762 0.247 Uiso 0.230(3) 1 calc R U P B 3
H36I H 0.069927 -0.052435 0.388673 0.247 Uiso 0.230(3) 1 calc R U P B 3
C40 C -0.1031(8) 0.4756(8) -0.0773(7) 0.082(3) Uiso 0.332(5) 1 d . U P C -1
H40A H -0.096727 0.427669 -0.095657 0.123 Uiso 0.332(5) 1 calc R U P C -1
H40B H -0.144516 0.474906 -0.057203 0.123 Uiso 0.332(5) 1 calc R U P C -1
H40C H -0.109919 0.511604 -0.113181 0.123 Uiso 0.332(5) 1 calc R U P C -1
C41 C -0.0403(4) 0.4944(5) -0.0261(4) 0.054(2) Uiso 0.332(5) 1 d G U P C -1
C42 C -0.0316(5) 0.5586(4) 0.0101(5) 0.079(4) Uiso 0.332(5) 1 d G U P C -1
H42A H -0.068043 0.593812 0.002862 0.094 Uiso 0.332(5) 1 calc R U P C -1
C43 C 0.0303(6) 0.5712(4) 0.0569(5) 0.070(3) Uiso 0.332(5) 1 d G U P C -1
H43A H 0.036245 0.615036 0.081626 0.084 Uiso 0.332(5) 1 calc R U P C -1
C44 C 0.0836(4) 0.5196(7) 0.0675(4) 0.079(4) Uiso 0.332(5) 1 d G U P C -1
H44A H 0.125925 0.528226 0.099463 0.094 Uiso 0.332(5) 1 calc R U P C -1
C45 C 0.0749(4) 0.4554(6) 0.0313(5) 0.087(3) Uiso 0.332(5) 1 d G U P C -1
H45A H 0.111318 0.420192 0.038537 0.104 Uiso 0.332(5) 1 calc R U P C -1
C46 C 0.0130(5) 0.4428(4) -0.0155(4) 0.060(3) Uiso 0.332(5) 1 d G U P C -1
H46A H 0.007031 0.398966 -0.040228 0.072 Uiso 0.332(5) 1 calc R U P C -1
C40' C -0.0609(15) 0.4422(15) -0.0806(14) 0.081(5) Uiso 0.168(5) 1 d . U P C -2
H40D H -0.107446 0.464125 -0.095945 0.122 Uiso 0.168(5) 1 calc R U P C -2
H40E H -0.035713 0.442085 -0.117170 0.122 Uiso 0.168(5) 1 calc R U P C -2
H40F H -0.066306 0.392428 -0.066070 0.122 Uiso 0.168(5) 1 calc R U P C -2
C41' C -0.0246(9) 0.4804(10) -0.0298(9) 0.063(4) Uiso 0.168(5) 1 d G U P C -2
C42' C 0.0421(10) 0.4516(7) -0.0059(9) 0.071(5) Uiso 0.168(5) 1 d G U P C -2
H42B H 0.054556 0.406464 -0.022407 0.085 Uiso 0.168(5) 1 calc R U P C -2
C43' C 0.0906(7) 0.4888(11) 0.0420(9) 0.065(4) Uiso 0.168(5) 1 d G U P C -2
H43B H 0.136193 0.469147 0.058250 0.078 Uiso 0.168(5) 1 calc R U P C -2
C44' C 0.0724(9) 0.5548(11) 0.0661(8) 0.073(5) Uiso 0.168(5) 1 d G U P C -2
H44B H 0.105576 0.580280 0.098814 0.088 Uiso 0.168(5) 1 calc R U P C -2
C45' C 0.0058(10) 0.5836(8) 0.0423(11) 0.077(4) Uiso 0.168(5) 1 d G U P C -2
H45B H -0.006678 0.628733 0.058721 0.092 Uiso 0.168(5) 1 calc R U P C -2
C46' C -0.0427(7) 0.5464(10) -0.0057(11) 0.067(5) Uiso 0.168(5) 1 d G U P C -2
H46B H -0.088316 0.566052 -0.021936 0.080 Uiso 0.168(5) 1 calc R U P C -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C32" 1.817(16) . ?
Al1 N3 1.880(2) . ?
Al1 N1 1.886(2) . ?
Al1 C31' 1.909(18) . ?
Al1 C32' 1.922(9) . ?
Al1 C32 1.933(6) . ?
Al1 C31 2.024(11) . ?
Al1 C31" 2.093(12) . ?
C1 N1 1.336(3) . ?
C1 C2 1.397(4) . ?
C1 C4 1.508(4) . ?
N1 C6 1.454(3) . ?
C2 C3 1.399(4) . ?
C3 N3 1.328(3) . ?
C3 C5 1.501(4) . ?
N3 C18 1.436(3) . ?
N3 C18' 1.504(10) . ?
C6 C11 1.398(4) . ?
C6 C7 1.405(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.514(4) . ?
C8 C9 1.367(4) . ?
C9 C10 1.367(4) . ?
C10 C11 1.394(4) . ?
C11 C15 1.520(4) . ?
C12 C14 1.525(5) . ?
C12 C13 1.529(5) . ?
C15 C17 1.508(5) . ?
C15 C16 1.513(6) . ?
C18 C19 1.3900 . ?
C18 C23 1.3900 . ?
C19 C20 1.3900 . ?
C19 C24 1.534(6) . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C27 1.543(5) . ?
C24 C26 1.525(6) . ?
C24 C25 1.534(7) . ?
C27 C28 1.527(6) . ?
C27 C29 1.547(7) . ?
C18' C19' 1.3900 . ?
C18' C23' 1.3900 . ?
C19' C20' 1.3900 . ?
C19' C24' 1.519(13) . ?
C20' C21' 1.3900 . ?
C21' C22' 1.3900 . ?
C22' C23' 1.3900 . ?
C23' C27' 1.520(13) . ?
C24' C25' 1.528(14) . ?
C24' C26' 1.541(14) . ?
C27' C29' 1.531(14) . ?
C27' C28' 1.542(14) . ?
C31 C32 1.566(10) . ?
C32 C33 1.536(9) . ?
C33 C34 1.557(12) . ?
C34 C35 1.547(12) . ?
C35 C36 1.546(12) . ?
C31' C32' 1.547(13) . ?
C32' C33' 1.498(10) . ?
C33' C34' 1.544(10) . ?
C34' C35' 1.538(12) . ?
C35' C36' 1.559(13) . ?
C31" C32" 1.572(15) . ?
C32" C33" 1.468(15) . ?
C33" C34" 1.592(14) . ?
C34" C35" 1.560(15) . ?
C35" C36" 1.587(15) . ?
C40 C41 1.472(15) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C40' C41' 1.33(2) . ?
C41' C42' 1.3900 . ?
C41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
C45' C46' 1.3900 . ?

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
C32" Al1 N3 142.9(6) . . ?
C32" Al1 N1 118.8(6) . . ?
N3 Al1 N1 97.84(9) . . ?
N3 Al1 C31' 126.5(6) . . ?
N1 Al1 C31' 123.5(5) . . ?
N3 Al1 C32' 135.7(3) . . ?
N1 Al1 C32' 121.5(3) . . ?
C31' Al1 C32' 47.6(4) . . ?
N3 Al1 C32 120.2(2) . . ?
N1 Al1 C32 140.1(2) . . ?
N3 Al1 C31 125.2(3) . . ?
N1 Al1 C31 120.7(3) . . ?
C32 Al1 C31 46.5(3) . . ?
C32" Al1 C31" 46.7(5) . . ?
N3 Al1 C31" 116.1(4) . . ?
N1 Al1 C31" 112.8(4) . . ?
N1 C1 C2 122.7(2) . . ?
N1 C1 C4 120.3(2) . . ?
C2 C1 C4 116.9(2) . . ?
C1 N1 C6 119.4(2) . . ?
C1 N1 Al1 123.58(17) . . ?
C6 N1 Al1 116.85(15) . . ?
C1 C2 C3 128.3(2) . . ?
N3 C3 C2 122.5(2) . . ?
N3 C3 C5 120.6(2) . . ?
C2 C3 C5 116.9(2) . . ?
C3 N3 C18 118.8(3) . . ?
C3 N3 C18' 120.2(10) . . ?
C3 N3 Al1 124.21(17) . . ?
C18 N3 Al1 116.9(3) . . ?
C18' N3 Al1 114.2(10) . . ?
C11 C6 C7 121.5(2) . . ?
C11 C6 N1 119.7(2) . . ?
C7 C6 N1 118.8(2) . . ?
C8 C7 C6 117.4(3) . . ?
C8 C7 C12 119.8(2) . . ?
C6 C7 C12 122.7(2) . . ?
C9 C8 C7 122.0(3) . . ?
C8 C9 C10 119.6(3) . . ?
C9 C10 C11 121.8(3) . . ?
C10 C11 C6 117.6(3) . . ?
C10 C11 C15 120.2(3) . . ?
C6 C11 C15 122.1(2) . . ?
C7 C12 C14 111.7(3) . . ?
C7 C12 C13 111.6(3) . . ?
C14 C12 C13 109.0(3) . . ?
C17 C15 C16 110.8(4) . . ?
C17 C15 C11 113.0(3) . . ?
C16 C15 C11 111.5(3) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 N3 122.0(2) . . ?
C23 C18 N3 117.8(2) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C24 122.5(2) . . ?
C20 C19 C24 117.5(2) . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 C27 117.4(3) . . ?
C18 C23 C27 122.6(3) . . ?
C26 C24 C19 111.7(5) . . ?
C26 C24 C25 109.8(4) . . ?
C19 C24 C25 110.6(5) . . ?
C28 C27 C23 113.7(5) . . ?
C28 C27 C29 109.4(5) . . ?
C23 C27 C29 111.1(5) . . ?
C19' C18' C23' 120.0 . . ?
C19' C18' N3 118.8(9) . . ?
C23' C18' N3 121.2(9) . . ?
C18' C19' C20' 120.0 . . ?
C18' C19' C24' 120.6(11) . . ?
C20' C19' C24' 119.4(11) . . ?
C21' C20' C19' 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C22' C23' C18' 120.0 . . ?
C22' C23' C27' 116.1(12) . . ?
C18' C23' C27' 123.4(12) . . ?
C19' C24' C25' 114.7(18) . . ?
C19' C24' C26' 113.8(15) . . ?
C25' C24' C26' 109.4(13) . . ?
C23' C27' C29' 112(2) . . ?
C23' C27' C28' 108.4(16) . . ?
C29' C27' C28' 108.6(13) . . ?
C32 C31 Al1 63.7(4) . . ?
C33 C32 C31 118.4(7) . . ?
C33 C32 Al1 137.0(6) . . ?
C31 C32 Al1 69.8(5) . . ?
C32 C33 C34 115.5(8) . . ?
C35 C34 C33 114.6(12) . . ?
C36 C35 C34 102.5(11) . . ?
C32' C31' Al1 66.6(7) . . ?
C33' C32' C31' 113.1(10) . . ?
C33' C32' Al1 137.4(8) . . ?
C31' C32' Al1 65.8(8) . . ?
C32' C33' C34' 115.4(8) . . ?
C35' C34' C33' 112.7(8) . . ?
C34' C35' C36' 100.9(13) . . ?
C32" C31" Al1 57.4(7) . . ?
C33" C32" C31" 120.0(14) . . ?
C33" C32" Al1 130.3(15) . . ?
C31" C32" Al1 75.9(7) . . ?
C32" C33" C34" 122.2(15) . . ?
C35" C34" C33" 105.4(14) . . ?
C34" C35" C36" 90.7(16) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 C40 124.8(9) . . ?
C46 C41 C40 115.2(9) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C40' C41' C42' 111.9(18) . . ?
C40' C41' C46' 127.6(18) . . ?
C42' C41' C46' 120.0 . . ?
C41' C42' C43' 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C45' C46' C41' 120.0 . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_2g
_database_code_depnum_ccdc_archive 'CCDC 1870242'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_audit_creation_date             2018-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H53 Al N2 O'
_chemical_formula_sum            'C39 H53 Al N2 O'
_chemical_formula_weight         592.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H53 N2 O Al'
_chemical_oxdiff_usercomment     CB574
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   12.3296(4)
_cell_length_b                   16.8397(5)
_cell_length_c                   17.7035(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.384(4)
_cell_angle_gamma                90
_cell_volume                     3526.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3439
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      27.2060
_cell_measurement_theta_min      3.5060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 -18 2 0.2788
12 17 -2 0.1764
-10 19 3 0.1627
-11 19 6 0.1599
10 19 0 0.1774
0 15 18 0.1845
-14 8 16 0.1820
-15 1 18 0.2145
16 -1 -17 0.0987
-1 7 23 0.2181
1 -8 22 0.2159
15 7 -16 0.1218
-13 -8 19 0.2342
2 -18 15 0.1515
-1 18 -15 0.1984
-9 -17 15 0.2119
12 -17 -8 0.1146
-1 -23 -6 0.2205
14 -10 -16 0.0569
1 -17 -17 0.1566
-6 21 -5 0.1709

_exptl_crystal_size_max          0.609
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.243
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.9917 -17.9887 2.0009 -0.1553 -0.6383 -0.7436
11.9904 16.9876 -2.0011 0.1319 0.5927 0.7958
-9.9847 19.0145 3.0016 0.2181 0.8491 -0.4527
-10.9826 19.0184 6.0012 0.1099 0.8870 -0.4964
9.9936 18.9917 -0.0011 0.0987 0.7055 0.7011
0.0094 15.0187 17.9970 -0.5482 0.7949 0.1805
-13.9783 8.0300 15.9995 -0.3810 0.5709 -0.6903
-14.9781 1.0324 17.9991 -0.5296 0.3176 -0.7820
15.9774 -1.0324 -16.9994 0.4776 -0.3124 0.8453
-0.9895 7.0238 22.9960 -0.8284 0.5339 0.0974
1.0049 -7.9805 21.9954 -0.9848 -0.0889 0.1171
14.9804 6.9703 -15.9992 0.5415 0.0244 0.8410
-12.9817 -7.9695 18.9983 -0.6971 -0.0433 -0.7156
1.9994 -17.9891 14.9963 -0.8315 -0.5705 0.0797
-1.0004 17.9881 -14.9965 0.8195 0.5649 -0.0213
-8.9890 -16.9781 14.9982 -0.6883 -0.4692 -0.5568
11.9813 -17.0211 -8.0009 -0.0188 -0.8341 0.5573
-1.0058 -23.0068 -5.9994 -0.0123 -0.9805 -0.2293
13.9779 -10.0302 -15.9996 0.3580 -0.6510 0.6780
0.9895 -17.0189 -16.9974 0.4732 -0.8699 -0.1295
-5.9912 21.0030 -4.9975 0.5135 0.8208 -0.2459

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.816
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12698
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.816
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.182
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.816
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  82.00   1.00    5.99    --   14.43  57.00   0.00   84
  2  ω    -49.00  37.00   1.00    5.99    --   14.43 -77.00-120.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0119801000
_diffrn_orient_matrix_UB_12      0.0115009000
_diffrn_orient_matrix_UB_13      -0.0400533000
_diffrn_orient_matrix_UB_21      -0.0055298000
_diffrn_orient_matrix_UB_22      0.0400573000
_diffrn_orient_matrix_UB_23      0.0107457000
_diffrn_orient_matrix_UB_31      0.0584915000
_diffrn_orient_matrix_UB_32      0.0061366000
_diffrn_orient_matrix_UB_33      0.0048768000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5230
_reflns_number_total             7084
_reflns_odcompleteness_completeness 98.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.101
_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)+(0.0547P)²+2.7110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1647
_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:
 C11(H11), C20(H20), C8(H8), C31(H31), C23(H23)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C32(H32A,H32B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C37(H37), C3(H3), C34(H34), C4(H4), C38(H38), C5(H5), C17(H17),
 C35(H35), C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C12(H12A,H12B,H12C), C39(H39A,H39B,
 H39C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C9(H9A,
 H9B,H9C), C22(H22A,H22B,H22C), C7(H7A,H7B,H7C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.96928(6) 0.64856(4) 0.18440(4) 0.02602(19) Uani 1 1 d . . . . .
N2 N 0.90622(16) 0.57848(12) 0.24272(11) 0.0263(4) Uani 1 1 d . . . . .
N1 N 1.11456(16) 0.60325(11) 0.20790(11) 0.0259(4) Uani 1 1 d . . . . .
C26 C 1.1432(2) 0.53559(14) 0.24719(13) 0.0271(5) Uani 1 1 d . . . . .
O1 O 0.80290(18) 1.06976(11) -0.04736(11) 0.0463(5) Uani 1 1 d . . . . .
C28 C 0.9568(2) 0.51180(15) 0.27544(13) 0.0297(6) Uani 1 1 d . . . . .
C2 C 1.2602(2) 0.70824(15) 0.23593(15) 0.0315(6) Uani 1 1 d . . . . .
C1 C 1.1981(2) 0.65027(14) 0.18409(14) 0.0285(5) Uani 1 1 d . . . . .
C30 C 0.9011(3) 0.70526(16) 0.08870(15) 0.0409(7) Uani 1 1 d . . . . .
H30A H 0.943124 0.707684 0.049974 0.049 Uiso 1 1 calc R . . . .
H30B H 0.820039 0.699640 0.066314 0.049 Uiso 1 1 calc R . . . .
C36 C 0.8208(2) 1.01247(16) 0.00999(15) 0.0362(6) Uani 1 1 d . . . . .
C6 C 1.2100(2) 0.64008(16) 0.10782(15) 0.0346(6) Uani 1 1 d . . . . .
C27 C 1.0661(2) 0.49061(14) 0.27403(14) 0.0294(6) Uani 1 1 d . . . . .
H27 H 1.090490 0.440382 0.293362 0.035 Uiso 1 1 calc R . . . .
C13 C 0.8062(2) 0.60828(15) 0.26123(14) 0.0300(6) Uani 1 1 d . . . . .
C11 C 1.2493(2) 0.72042(16) 0.31879(16) 0.0381(6) Uani 1 1 d . . . . .
H11 H 1.188643 0.685830 0.325260 0.046 Uiso 1 1 calc R . . . .
C20 C 0.9347(2) 0.66076(17) 0.39258(14) 0.0377(6) Uani 1 1 d . . . . .
H20 H 0.990910 0.631600 0.373877 0.045 Uiso 1 1 calc R . . . .
C25 C 1.2633(2) 0.50600(16) 0.26768(16) 0.0376(6) Uani 1 1 d . . . . .
H25A H 1.302203 0.531259 0.234261 0.056 Uiso 1 1 calc GR . . . .
H25B H 1.263338 0.449544 0.260171 0.056 Uiso 1 1 calc GR . . . .
H25C H 1.300820 0.518341 0.321679 0.056 Uiso 1 1 calc GR . . . .
C8 C 1.1420(3) 0.57897(17) 0.05062(16) 0.0450(7) Uani 1 1 d . . . . .
H8 H 1.077873 0.563111 0.069657 0.054 Uiso 1 1 calc R . . . .
C31 C 0.9433(2) 0.76025(16) 0.16415(16) 0.0398(7) Uani 1 1 d . . . . .
H31 H 1.014001 0.786767 0.164003 0.048 Uiso 1 1 calc R . . . .
C37 C 0.9031(3) 1.01629(17) 0.08171(17) 0.0451(7) Uani 1 1 d . . . . .
H37 H 0.951794 1.059582 0.093885 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6996(2) 0.60092(17) 0.20633(15) 0.0378(6) Uani 1 1 d . . . . .
C18 C 0.8209(2) 0.65099(17) 0.33169(14) 0.0360(6) Uani 1 1 d . . . . .
C3 C 1.3362(2) 0.75442(17) 0.21014(17) 0.0404(7) Uani 1 1 d . . . . .
H3 H 1.377365 0.793560 0.243055 0.048 Uiso 1 1 calc R . . . .
C32 C 0.8604(3) 0.81962(18) 0.17811(18) 0.0468(7) Uani 1 1 d . . . . .
H32A H 0.887872 0.839978 0.231367 0.056 Uiso 1 1 calc R . . . .
H32B H 0.788676 0.793466 0.173157 0.056 Uiso 1 1 calc R . . . .
C34 C 0.7610(3) 0.88701(17) 0.04903(17) 0.0429(7) Uani 1 1 d . . . . .
H34 H 0.712167 0.843814 0.036849 0.052 Uiso 1 1 calc R . . . .
C33 C 0.8424(3) 0.88842(16) 0.12040(16) 0.0408(7) Uani 1 1 d . . . . .
C4 C 1.3517(2) 0.74335(19) 0.13666(18) 0.0481(8) Uani 1 1 d . . . . .
H4 H 1.404566 0.773851 0.121119 0.058 Uiso 1 1 calc R . . . .
C38 C 0.9121(3) 0.95424(18) 0.13547(17) 0.0494(8) Uani 1 1 d . . . . .
H38 H 0.967373 0.957378 0.183551 0.059 Uiso 1 1 calc R . . . .
C23 C 0.6812(2) 0.55436(18) 0.13021(16) 0.0432(7) Uani 1 1 d . . . . .
H23 H 0.755024 0.547565 0.120401 0.052 Uiso 1 1 calc R . . . .
C5 C 1.2892(2) 0.68721(18) 0.08634(17) 0.0428(7) Uani 1 1 d . . . . .
H5 H 1.300035 0.680623 0.036835 0.051 Uiso 1 1 calc R . . . .
C17 C 0.7266(3) 0.6866(2) 0.34552(17) 0.0525(8) Uani 1 1 d . . . . .
H17 H 0.734806 0.715292 0.391671 0.063 Uiso 1 1 calc R . . . .
C29 C 0.8978(3) 0.45715(18) 0.31856(18) 0.0469(7) Uani 1 1 d . . . . .
H29A H 0.926329 0.466216 0.374198 0.070 Uiso 1 1 calc GR . . . .
H29B H 0.911604 0.402986 0.307063 0.070 Uiso 1 1 calc GR . . . .
H29C H 0.818022 0.467422 0.301902 0.070 Uiso 1 1 calc GR . . . .
C35 C 0.7494(2) 0.94753(17) -0.00505(16) 0.0414(7) Uani 1 1 d . . . . .
H35 H 0.692588 0.944636 -0.052426 0.050 Uiso 1 1 calc R . . . .
C15 C 0.6080(3) 0.6368(2) 0.22434(18) 0.0564(9) Uani 1 1 d . . . . .
H15 H 0.536109 0.631302 0.189570 0.068 Uiso 1 1 calc R . . . .
C12 C 1.3587(3) 0.6969(2) 0.38065(16) 0.0489(8) Uani 1 1 d . . . . .
H12A H 1.377149 0.642891 0.372160 0.073 Uiso 1 1 calc GR . . . .
H12B H 1.348514 0.701960 0.432250 0.073 Uiso 1 1 calc GR . . . .
H12C H 1.418901 0.731145 0.376372 0.073 Uiso 1 1 calc GR . . . .
C39 C 0.8831(3) 1.13264(18) -0.0359(2) 0.0527(8) Uani 1 1 d . . . . .
H39A H 0.864899 1.166470 -0.081372 0.079 Uiso 1 1 calc GR . . . .
H39B H 0.957394 1.110912 -0.028144 0.079 Uiso 1 1 calc GR . . . .
H39C H 0.880985 1.162943 0.009621 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.6213(3) 0.6802(2) 0.29243(19) 0.0634(10) Uani 1 1 d . . . . .
H16 H 0.559431 0.705067 0.302384 0.076 Uiso 1 1 calc R . . . .
C19 C 0.9712(3) 0.7469(2) 0.4028(2) 0.0635(10) Uani 1 1 d . . . . .
H19A H 0.976021 0.767734 0.353374 0.095 Uiso 1 1 calc GR . . . .
H19B H 1.043864 0.750634 0.441011 0.095 Uiso 1 1 calc GR . . . .
H19C H 0.916937 0.777000 0.420539 0.095 Uiso 1 1 calc GR . . . .
C21 C 0.9328(3) 0.6248(2) 0.47166(17) 0.0576(9) Uani 1 1 d . . . . .
H21A H 0.876613 0.651358 0.490562 0.086 Uiso 1 1 calc GR . . . .
H21B H 1.005604 0.631231 0.509082 0.086 Uiso 1 1 calc GR . . . .
H21C H 0.914824 0.569318 0.464907 0.086 Uiso 1 1 calc GR . . . .
C10 C 1.2188(3) 0.80601(19) 0.3330(2) 0.0600(9) Uani 1 1 d . . . . .
H10A H 1.277745 0.840930 0.327593 0.090 Uiso 1 1 calc GR . . . .
H10B H 1.210663 0.810691 0.385161 0.090 Uiso 1 1 calc GR . . . .
H10C H 1.148993 0.820168 0.295186 0.090 Uiso 1 1 calc GR . . . .
C9 C 1.0944(3) 0.6114(2) -0.03273(18) 0.0648(10) Uani 1 1 d . . . . .
H9A H 1.054360 0.659931 -0.030916 0.097 Uiso 1 1 calc GR . . . .
H9B H 1.043629 0.573180 -0.064341 0.097 Uiso 1 1 calc GR . . . .
H9C H 1.155271 0.621471 -0.055327 0.097 Uiso 1 1 calc GR . . . .
C22 C 0.6047(3) 0.5988(2) 0.05988(18) 0.0617(10) Uani 1 1 d . . . . .
H22A H 0.529493 0.601579 0.065344 0.092 Uiso 1 1 calc GR . . . .
H22B H 0.603239 0.571207 0.012165 0.092 Uiso 1 1 calc GR . . . .
H22C H 0.633275 0.651585 0.057978 0.092 Uiso 1 1 calc GR . . . .
C7 C 1.2119(4) 0.5051(2) 0.0487(2) 0.0862(14) Uani 1 1 d . . . . .
H7A H 1.275427 0.518888 0.030152 0.129 Uiso 1 1 calc GR . . . .
H7B H 1.166091 0.466583 0.014053 0.129 Uiso 1 1 calc GR . . . .
H7C H 1.238212 0.483291 0.100793 0.129 Uiso 1 1 calc GR . . . .
C24 C 0.6338(4) 0.4721(2) 0.1367(2) 0.0822(13) Uani 1 1 d . . . . .
H24A H 0.684632 0.443675 0.179123 0.123 Uiso 1 1 calc GR . . . .
H24B H 0.625207 0.443796 0.088298 0.123 Uiso 1 1 calc GR . . . .
H24C H 0.561497 0.476998 0.146718 0.123 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.875(2) . ?
Al1 N1 1.882(2) . ?
Al1 C30 1.920(3) . ?
Al1 C31 1.924(3) . ?
N2 C28 1.335(3) . ?
N2 C13 1.452(3) . ?
N1 C26 1.330(3) . ?
N1 C1 1.453(3) . ?
C26 C27 1.399(3) . ?
C26 C25 1.506(3) . ?
O1 C36 1.372(3) . ?
O1 C39 1.423(4) . ?
C28 C27 1.401(3) . ?
C28 C29 1.507(3) . ?
C2 C1 1.409(4) . ?
C2 C11 1.524(4) . ?
C2 C3 1.390(4) . ?
C1 C6 1.409(3) . ?
C30 C31 1.588(4) . ?
C36 C37 1.386(4) . ?
C36 C35 1.382(4) . ?
C6 C8 1.519(4) . ?
C6 C5 1.392(4) . ?
C13 C14 1.402(4) . ?
C13 C18 1.407(4) . ?
C11 C12 1.530(4) . ?
C11 C10 1.528(4) . ?
C20 C18 1.518(4) . ?
C20 C19 1.515(4) . ?
C20 C21 1.532(4) . ?
C8 C9 1.527(4) . ?
C8 C7 1.518(5) . ?
C31 C32 1.499(4) . ?
C37 C38 1.397(4) . ?
C14 C23 1.520(4) . ?
C14 C15 1.395(4) . ?
C18 C17 1.390(4) . ?
C3 C4 1.380(4) . ?
C32 C33 1.519(4) . ?
C34 C33 1.375(4) . ?
C34 C35 1.378(4) . ?
C33 C38 1.381(4) . ?
C4 C5 1.377(4) . ?
C23 C22 1.529(4) . ?
C23 C24 1.520(5) . ?
C17 C16 1.375(4) . ?
C15 C16 1.379(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
N2 Al1 N1 98.03(9) . . ?
N2 Al1 C30 130.73(12) . . ?
N2 Al1 C31 130.14(11) . . ?
N1 Al1 C30 123.31(11) . . ?
N1 Al1 C31 122.36(11) . . ?
C30 Al1 C31 48.78(12) . . ?
C28 N2 Al1 123.58(17) . . ?
C28 N2 C13 121.0(2) . . ?
C13 N2 Al1 114.66(15) . . ?
C26 N1 Al1 123.95(17) . . ?
C26 N1 C1 120.9(2) . . ?
C1 N1 Al1 115.05(15) . . ?
N1 C26 C27 122.4(2) . . ?
N1 C26 C25 120.5(2) . . ?
C27 C26 C25 117.0(2) . . ?
C36 O1 C39 117.2(2) . . ?
N2 C28 C27 122.7(2) . . ?
N2 C28 C29 120.0(2) . . ?
C27 C28 C29 117.2(2) . . ?
C1 C2 C11 122.7(2) . . ?
C3 C2 C1 117.8(2) . . ?
C3 C2 C11 119.4(2) . . ?
C2 C1 N1 119.2(2) . . ?
C6 C1 N1 119.0(2) . . ?
C6 C1 C2 121.6(2) . . ?
C31 C30 Al1 65.76(13) . . ?
O1 C36 C37 124.7(3) . . ?
O1 C36 C35 116.9(2) . . ?
C35 C36 C37 118.4(3) . . ?
C1 C6 C8 122.3(2) . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C8 120.1(2) . . ?
C26 C27 C28 128.1(2) . . ?
C14 C13 N2 120.2(2) . . ?
C14 C13 C18 121.4(2) . . ?
C18 C13 N2 118.2(2) . . ?
C2 C11 C12 110.8(2) . . ?
C2 C11 C10 112.2(2) . . ?
C10 C11 C12 109.5(2) . . ?
C18 C20 C21 110.9(2) . . ?
C19 C20 C18 111.9(2) . . ?
C19 C20 C21 110.5(2) . . ?
C6 C8 C9 113.0(3) . . ?
C7 C8 C6 111.1(3) . . ?
C7 C8 C9 109.7(3) . . ?
C30 C31 Al1 65.46(14) . . ?
C32 C31 Al1 134.9(2) . . ?
C32 C31 C30 116.8(2) . . ?
C36 C37 C38 119.1(3) . . ?
C13 C14 C23 122.5(2) . . ?
C15 C14 C13 117.7(3) . . ?
C15 C14 C23 119.9(2) . . ?
C13 C18 C20 123.2(2) . . ?
C17 C18 C13 118.2(3) . . ?
C17 C18 C20 118.7(2) . . ?
C4 C3 C2 121.3(3) . . ?
C31 C32 C33 112.0(2) . . ?
C33 C34 C35 122.1(3) . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 C38 116.4(3) . . ?
C38 C33 C32 121.1(3) . . ?
C5 C4 C3 120.1(3) . . ?
C33 C38 C37 122.9(3) . . ?
C14 C23 C22 111.9(3) . . ?
C14 C23 C24 111.6(3) . . ?
C24 C23 C22 110.2(3) . . ?
C4 C5 C6 121.5(3) . . ?
C16 C17 C18 121.4(3) . . ?
C34 C35 C36 121.0(3) . . ?
C16 C15 C14 121.6(3) . . ?
C17 C16 C15 119.7(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.127
_oxdiff_exptl_absorpt_empirical_full_min 0.848
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 1870241'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT369_2b                  
;
PROBLEM: Long   C(sp2)-C(sp2) Bond  C30      - C31      .       1.58 Ang.
RESPONSE: This is a structural feature of our molecule, which sees the elongation of a C=C double bond upon coordination to a metal.
;
# Added during the CSD deposition process: Thursday 27 September 2018 02:03 PM
# end Validation Reply Form

_audit_creation_date             2018-09-27
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H45 Al N2'
_chemical_formula_sum            'C31 H45 Al N2'
_chemical_formula_weight         472.67
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H45 Al N2 '
_chemical_oxdiff_usercomment     CB551
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                   12.3658(5)
_cell_length_b                   17.1209(6)
_cell_length_c                   14.0230(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.507(4)
_cell_angle_gamma                90
_cell_volume                     2874.20(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2817
_cell_measurement_temperature    172.95(10)
_cell_measurement_theta_max      27.9020
_cell_measurement_theta_min      2.8260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -11 -17 0.2657
16 -10 -2 0.3918
-13 14 10 0.1970
-16 9 1 0.1920
-2 24 -1 0.0901
1 -24 3 0.1201
5 17 -13 0.2324
5 -23 -4 0.2069
-3 20 -9 0.1597
7 -22 -1 0.2092
-3 -2 -18 0.2800
-1 -15 -15 0.2399
-1 -23 -5 0.1715
10 20 -5 0.2468
1 -11 17 0.1805
1 19 11 0.0957
11 16 4 0.2652
14 14 1 0.3083
17 -3 -10 0.4631
0 22 8 0.0617
8 22 0 0.1602

_exptl_crystal_size_max          0.754
_exptl_crystal_size_mid          0.473
_exptl_crystal_size_min          0.235
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0111 -10.9891 -16.9852 0.6210 -0.0224 -0.7806
15.9910 -9.9936 -2.0046 -0.7471 0.0343 -0.6859
-12.9871 13.9891 9.9965 0.3007 -0.0321 0.9530
-15.9918 8.9945 1.0055 0.7840 -0.0238 0.6314
-1.9925 23.9843 -0.9968 0.1163 -0.7945 0.6017
0.9937 -23.9847 2.9954 -0.1363 0.8564 -0.5175
4.9977 16.9912 -12.9888 0.1914 -0.9472 -0.0979
4.9896 -22.9840 -3.9996 -0.0931 0.5985 -0.7999
-2.9971 19.9887 -8.9894 0.4592 -0.8285 0.2869
6.9907 -21.9854 -1.0030 -0.3054 0.6021 -0.7328
-3.0079 -1.9947 -17.9826 0.8035 -0.2989 -0.5200
-1.0111 -14.9868 -14.9869 0.6048 0.1734 -0.7937
-1.0090 -22.9836 -4.9965 0.2535 0.6709 -0.6867
10.0007 19.9873 -4.9978 -0.3577 -0.9434 0.0970
1.0041 -10.9963 16.9834 -0.6515 0.7429 0.2212
1.0105 18.9850 10.9908 -0.4650 -0.3992 0.7704
11.0033 15.9880 3.9934 -0.7287 -0.6186 0.2473
14.0003 13.9899 0.9949 -0.7744 -0.6683 0.0365
16.9892 -2.9966 -9.9972 -0.5185 -0.3997 -0.7808
0.0103 21.9836 7.9941 -0.3084 -0.5526 0.7768
8.0042 21.9850 -0.0015 -0.4355 -0.8636 0.3443

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10315
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.163
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  53.00   1.00    2.65    --  -13.33  19.00 120.00   88
  2  ω    -40.00  42.00   1.00    2.65    --  -13.33  19.00-120.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0518165000
_diffrn_orient_matrix_UB_12      -0.0009475000
_diffrn_orient_matrix_UB_13      -0.0359118000
_diffrn_orient_matrix_UB_21      -0.0159013000
_diffrn_orient_matrix_UB_22      -0.0334914000
_diffrn_orient_matrix_UB_23      0.0229956000
_diffrn_orient_matrix_UB_31      -0.0238839000
_diffrn_orient_matrix_UB_32      0.0243599000
_diffrn_orient_matrix_UB_33      0.0302116000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4461
_reflns_number_total             5791
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.056
_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)+(0.0564P)²+0.6637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1255
_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:
 C25(H25), C13(H13), C28(H28), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C20(H20), C22(H22), C9(H9), C8(H8), C21(H21)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C),
 C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C24(H24A,H24B,H24C), C14(H14A,H14B,
 H14C), C12(H12A,H12B,H12C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.78796(4) 0.11235(3) 0.23049(3) 0.01966(13) Uani 1 1 d . . . . .
N1 N 0.83240(10) 0.18293(8) 0.14485(9) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.77018(10) 0.18437(7) 0.32740(9) 0.0190(3) Uani 1 1 d . . . . .
C3 C 0.80375(13) 0.29690(9) 0.23648(11) 0.0219(3) Uani 1 1 d . . . . .
H3 H 0.800828 0.351173 0.234735 0.026 Uiso 1 1 calc R . . . .
C4 C 0.77917(12) 0.26169(9) 0.31860(11) 0.0201(3) Uani 1 1 d . . . . .
C19 C 0.64616(14) 0.12228(10) 0.41830(12) 0.0252(4) Uani 1 1 d . . . . .
C2 C 0.83206(12) 0.26088(9) 0.15699(11) 0.0211(3) Uani 1 1 d . . . . .
C7 C 0.80210(14) 0.12347(10) -0.02029(12) 0.0265(4) Uani 1 1 d . . . . .
C18 C 0.75327(13) 0.14990(9) 0.41718(11) 0.0212(3) Uani 1 1 d . . . . .
C6 C 0.87630(13) 0.15026(9) 0.06653(11) 0.0218(3) Uani 1 1 d . . . . .
C5 C 0.76634(15) 0.31492(10) 0.40050(12) 0.0305(4) Uani 1 1 d . . . . .
H5A H 0.722873 0.289199 0.439101 0.046 Uiso 1 1 calc GR . . . .
H5B H 0.729243 0.362046 0.372997 0.046 Uiso 1 1 calc GR . . . .
H5C H 0.838738 0.327461 0.441646 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.99288(14) 0.14284(10) 0.08102(12) 0.0254(4) Uani 1 1 d . . . . .
C10 C 1.03243(15) 0.10890(10) 0.00614(14) 0.0327(4) Uani 1 1 d . . . . .
H10 H 1.108976 0.102484 0.014904 0.039 Uiso 1 1 calc R . . . .
C23 C 0.84529(14) 0.13987(10) 0.49806(12) 0.0276(4) Uani 1 1 d . . . . .
C1 C 0.86594(16) 0.31312(10) 0.08295(13) 0.0322(4) Uani 1 1 d . . . . .
H1A H 0.945288 0.309951 0.091397 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.845499 0.366063 0.092735 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.828601 0.296634 0.017560 0.048 Uiso 1 1 calc GR . . . .
C20 C 0.63509(16) 0.08322(11) 0.50246(14) 0.0360(4) Uani 1 1 d . . . . .
H20 H 0.565204 0.064793 0.505253 0.043 Uiso 1 1 calc R . . . .
C30 C 0.70343(15) 0.01736(10) 0.20146(15) 0.0347(4) Uani 1 1 d . . . . .
H30A H 0.652167 0.005343 0.241655 0.042 Uiso 1 1 calc R . . . .
H30B H 0.676071 0.003307 0.132608 0.042 Uiso 1 1 calc R . . . .
C22 C 0.82879(16) 0.09959(11) 0.58002(14) 0.0383(5) Uani 1 1 d . . . . .
H22 H 0.888854 0.091889 0.634286 0.046 Uiso 1 1 calc R . . . .
C25 C 0.96084(14) 0.17074(11) 0.49956(13) 0.0334(4) Uani 1 1 d . . . . .
H25 H 0.953170 0.205398 0.442638 0.040 Uiso 1 1 calc R . . . .
C9 C 0.96076(17) 0.08454(11) -0.08085(14) 0.0371(5) Uani 1 1 d . . . . .
H9 H 0.989088 0.063110 -0.130528 0.044 Uiso 1 1 calc R . . . .
C8 C 0.84731(16) 0.09210(11) -0.09373(13) 0.0335(4) Uani 1 1 d . . . . .
H8 H 0.799565 0.075940 -0.152730 0.040 Uiso 1 1 calc R . . . .
C31 C 0.83188(15) 0.00500(11) 0.24974(16) 0.0403(5) Uani 1 1 d . . . . .
H31A H 0.876600 -0.016073 0.207990 0.048 Uiso 1 1 calc R . . . .
H31B H 0.852700 -0.014037 0.317014 0.048 Uiso 1 1 calc R . . . .
C13 C 0.67629(15) 0.12788(12) -0.03839(13) 0.0385(5) Uani 1 1 d . . . . .
H13 H 0.658846 0.142352 0.023711 0.046 Uiso 1 1 calc R . . . .
C28 C 0.54555(14) 0.13759(11) 0.33279(13) 0.0302(4) Uani 1 1 d . . . . .
H28 H 0.571861 0.139177 0.272449 0.036 Uiso 1 1 calc R . . . .
C29 C 0.49269(17) 0.21663(12) 0.34344(15) 0.0433(5) Uani 1 1 d . . . . .
H29A H 0.471204 0.218186 0.404628 0.065 Uiso 1 1 calc GR . . . .
H29B H 0.427908 0.223985 0.289796 0.065 Uiso 1 1 calc GR . . . .
H29C H 0.545702 0.257425 0.342615 0.065 Uiso 1 1 calc GR . . . .
C16 C 1.07575(14) 0.16887(11) 0.17528(13) 0.0306(4) Uani 1 1 d . . . . .
H16 H 1.035928 0.202264 0.211930 0.037 Uiso 1 1 calc R . . . .
C21 C 0.72536(17) 0.07120(12) 0.58177(14) 0.0425(5) Uani 1 1 d . . . . .
H21 H 0.716201 0.043849 0.636509 0.051 Uiso 1 1 calc R . . . .
C15 C 1.12199(16) 0.09865(12) 0.24014(15) 0.0412(5) Uani 1 1 d . . . . .
H15A H 1.061500 0.070602 0.255899 0.062 Uiso 1 1 calc GR . . . .
H15B H 1.172554 0.116457 0.299790 0.062 Uiso 1 1 calc GR . . . .
H15C H 1.160923 0.064801 0.205453 0.062 Uiso 1 1 calc GR . . . .
C17 C 1.17186(16) 0.21649(14) 0.15386(17) 0.0489(6) Uani 1 1 d . . . . .
H17A H 1.216874 0.183363 0.124135 0.073 Uiso 1 1 calc GR . . . .
H17B H 1.216916 0.237488 0.214316 0.073 Uiso 1 1 calc GR . . . .
H17C H 1.142033 0.258480 0.109718 0.073 Uiso 1 1 calc GR . . . .
C26 C 1.03989(17) 0.10485(13) 0.48876(17) 0.0492(6) Uani 1 1 d . . . . .
H26A H 1.047929 0.069222 0.542949 0.074 Uiso 1 1 calc GR . . . .
H26B H 1.111558 0.126269 0.488480 0.074 Uiso 1 1 calc GR . . . .
H26C H 1.009955 0.077593 0.428061 0.074 Uiso 1 1 calc GR . . . .
C24 C 1.00960(18) 0.21904(14) 0.59207(16) 0.0529(6) Uani 1 1 d . . . . .
H24A H 0.956944 0.258504 0.599015 0.079 Uiso 1 1 calc GR . . . .
H24B H 1.077672 0.243401 0.586508 0.079 Uiso 1 1 calc GR . . . .
H24C H 1.024778 0.185546 0.648778 0.079 Uiso 1 1 calc GR . . . .
C14 C 0.6276(2) 0.19052(17) -0.11471(17) 0.0667(8) Uani 1 1 d . . . . .
H14A H 0.657580 0.240592 -0.090900 0.100 Uiso 1 1 calc GR . . . .
H14B H 0.547832 0.191415 -0.125836 0.100 Uiso 1 1 calc GR . . . .
H14C H 0.646975 0.178897 -0.175352 0.100 Uiso 1 1 calc GR . . . .
C12 C 0.62024(19) 0.04903(17) -0.07167(18) 0.0678(8) Uani 1 1 d . . . . .
H12A H 0.625742 0.037759 -0.137356 0.102 Uiso 1 1 calc GR . . . .
H12B H 0.542991 0.051395 -0.070609 0.102 Uiso 1 1 calc GR . . . .
H12C H 0.656962 0.008660 -0.027867 0.102 Uiso 1 1 calc GR . . . .
C27 C 0.45670(17) 0.07346(14) 0.32008(17) 0.0526(6) Uani 1 1 d . . . . .
H27A H 0.491403 0.023312 0.319978 0.079 Uiso 1 1 calc GR . . . .
H27B H 0.401921 0.080930 0.258818 0.079 Uiso 1 1 calc GR . . . .
H27C H 0.421084 0.075942 0.373473 0.079 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.8801(13) . ?
Al1 N2 1.8882(13) . ?
Al1 C30 1.9209(18) . ?
Al1 C31 1.9163(19) . ?
N1 C2 1.346(2) . ?
N1 C6 1.4535(19) . ?
N2 C4 1.337(2) . ?
N2 C18 1.4523(19) . ?
C3 C4 1.399(2) . ?
C3 C2 1.393(2) . ?
C4 C5 1.505(2) . ?
C19 C18 1.410(2) . ?
C19 C20 1.393(2) . ?
C19 C28 1.519(2) . ?
C2 C1 1.507(2) . ?
C7 C6 1.405(2) . ?
C7 C8 1.396(2) . ?
C7 C13 1.514(2) . ?
C18 C23 1.401(2) . ?
C6 C11 1.410(2) . ?
C11 C10 1.392(2) . ?
C11 C16 1.522(2) . ?
C10 C9 1.380(3) . ?
C23 C22 1.398(2) . ?
C23 C25 1.519(2) . ?
C20 C21 1.380(3) . ?
C30 C31 1.577(2) . ?
C22 C21 1.374(3) . ?
C25 C26 1.525(3) . ?
C25 C24 1.529(3) . ?
C9 C8 1.375(3) . ?
C13 C14 1.528(3) . ?
C13 C12 1.536(3) . ?
C28 C29 1.526(3) . ?
C28 C27 1.532(3) . ?
C16 C15 1.529(3) . ?
C16 C17 1.532(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 98.36(6) . . ?
N1 Al1 C30 129.74(8) . . ?
N1 Al1 C31 126.05(8) . . ?
N2 Al1 C30 123.37(7) . . ?
N2 Al1 C31 127.23(8) . . ?
C31 Al1 C30 48.54(8) . . ?
C2 N1 Al1 123.09(10) . . ?
C2 N1 C6 119.40(13) . . ?
C6 N1 Al1 117.36(10) . . ?
C4 N2 Al1 123.56(10) . . ?
C4 N2 C18 121.06(13) . . ?
C18 N2 Al1 115.25(10) . . ?
C2 C3 C4 128.15(15) . . ?
N2 C4 C3 122.89(14) . . ?
N2 C4 C5 120.13(13) . . ?
C3 C4 C5 116.95(14) . . ?
C18 C19 C28 121.28(14) . . ?
C20 C19 C18 117.54(16) . . ?
C20 C19 C28 121.13(15) . . ?
N1 C2 C3 123.34(14) . . ?
N1 C2 C1 119.43(14) . . ?
C3 C2 C1 117.22(14) . . ?
C6 C7 C13 123.32(15) . . ?
C8 C7 C6 117.99(15) . . ?
C8 C7 C13 118.68(16) . . ?
C19 C18 N2 119.05(14) . . ?
C23 C18 N2 119.17(13) . . ?
C23 C18 C19 121.63(15) . . ?
C7 C6 N1 119.59(14) . . ?
C7 C6 C11 121.16(14) . . ?
C11 C6 N1 119.18(14) . . ?
C6 C11 C16 122.70(14) . . ?
C10 C11 C6 117.95(16) . . ?
C10 C11 C16 119.34(15) . . ?
C9 C10 C11 121.58(16) . . ?
C18 C23 C25 122.61(14) . . ?
C22 C23 C18 118.00(16) . . ?
C22 C23 C25 119.39(16) . . ?
C21 C20 C19 121.56(16) . . ?
C31 C30 Al1 65.58(9) . . ?
C21 C22 C23 121.14(17) . . ?
C23 C25 C26 111.44(16) . . ?
C23 C25 C24 111.69(15) . . ?
C26 C25 C24 110.98(17) . . ?
C8 C9 C10 119.72(16) . . ?
C9 C8 C7 121.54(17) . . ?
C30 C31 Al1 65.89(9) . . ?
C7 C13 C14 111.10(17) . . ?
C7 C13 C12 111.94(17) . . ?
C14 C13 C12 109.61(19) . . ?
C19 C28 C29 111.22(15) . . ?
C19 C28 C27 112.95(16) . . ?
C29 C28 C27 109.55(16) . . ?
C11 C16 C15 110.87(15) . . ?
C11 C16 C17 111.86(15) . . ?
C15 C16 C17 110.01(16) . . ?
C22 C21 C20 120.10(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.043
_oxdiff_exptl_absorpt_empirical_full_min 0.952
####################################################################### 
# 
# 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_4f
_database_code_depnum_ccdc_archive 'CCDC 1870243'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_audit_creation_date             2018-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H50 Al N2'
_chemical_formula_sum            'C38 H50 Al N2'
_chemical_formula_weight         561.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H51 Al N2'
_chemical_oxdiff_usercomment     CB576
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.2270(4)
_cell_length_b                   14.6841(6)
_cell_length_c                   21.0838(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3475.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1987
_cell_measurement_temperature    172.95(10)
_cell_measurement_theta_max      26.0480
_cell_measurement_theta_min      2.9850
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.947
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -16 -10 0.1295
11 8 -17 0.1608
4 13 21 0.1877
-11 -4 21 0.2799
11 6 -19 0.1589
-10 -15 -9 0.1461
10 15 9 0.1529
7 -14 18 0.2380
13 -11 -8 0.0813
-11 14 -7 0.1938
-10 3 22 0.2978
-15 -1 -10 0.1964
6 2 -27 0.2320
-4 20 -3 0.1592
-8 17 10 0.2287
-2 -20 -1 0.1494
0 20 6 0.0981
6 -17 -11 0.0368
2 -20 4 0.1476

_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.424
_exptl_crystal_size_min          0.214
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.9851 -15.9851 -9.9846 -0.2272 -0.9547 0.0304
10.9836 7.9951 -17.0034 0.1237 0.4748 0.8465
3.9909 12.9865 20.9839 0.1255 0.8448 -0.4766
-10.9847 -3.9990 21.0002 -0.0168 -0.3004 -0.9629
10.9841 5.9970 -19.0018 0.0702 0.3876 0.9047
-9.9826 -14.9862 -8.9841 -0.1339 -0.9957 -0.0644
9.9826 14.9862 8.9841 0.1339 0.9957 0.0644
6.9929 -13.9895 17.9941 -0.9611 0.1205 -0.2818
12.9848 -10.9892 -8.0006 -0.7602 0.1114 0.6609
-10.9878 13.9882 -6.9960 0.9727 -0.1404 -0.1655
-9.9876 2.9948 21.9964 0.2032 -0.0343 -0.9614
-14.9788 -0.9985 -9.9862 0.5726 -0.8007 -0.2051
5.9922 2.0013 -26.9939 0.1742 -0.0528 0.9717
-3.9989 19.9827 -3.0044 0.9219 0.3903 -0.0527
-7.9931 16.9839 9.9942 0.7981 0.3075 -0.5563
-1.9927 -19.9824 -0.9903 -0.6778 -0.6986 -0.0295
-0.0047 19.9819 5.9896 0.6891 0.6818 -0.1798
5.9959 -16.9838 -10.9925 -0.7204 -0.4058 0.5193
2.0016 -19.9829 4.0052 -0.8663 -0.4613 -0.0417

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8192
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.225
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.95(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0382
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  25.00   1.00   15.35    --  -13.33 -99.00 -60.00   36
  2  ω    -23.00  50.00   1.00   15.35    --   14.43 -99.00-150.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0333727000
_diffrn_orient_matrix_UB_12      0.0377938000
_diffrn_orient_matrix_UB_13      -0.0110601000
_diffrn_orient_matrix_UB_21      0.0423894000
_diffrn_orient_matrix_UB_22      0.0300574000
_diffrn_orient_matrix_UB_23      0.0135935000
_diffrn_orient_matrix_UB_31      0.0328737000
_diffrn_orient_matrix_UB_32      -0.0003784000
_diffrn_orient_matrix_UB_33      -0.0287293000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.570
_reflns_Friedel_fraction_full    0.765
_reflns_Friedel_fraction_max     0.586
_reflns_number_gt                4682
_reflns_number_total             6159
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1440 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      0.864
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C36A \\sim C36 \\sim C37A \\sim C37 \\sim C38A \\sim C38 \\sim C33A \\sim C33
\\sim C34A \\sim C34 \\sim C35A \\sim C35: within 1A with sigma of 0.02 and
sigma for terminal atoms of 0.02
3. Others
 Sof(H30C)=Sof(H30D)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=Sof(C36A)=Sof(H36A)=Sof(C35A)=
 Sof(H35A)=Sof(C34A)=Sof(H34A)=1-FVAR(1)
 Sof(H30A)=Sof(H30B)=Sof(C33)=Sof(C36)=Sof(H36)=Sof(C34)=Sof(H34)=Sof(C32)=
 Sof(H32)=Sof(C38)=Sof(H38)=Sof(C35)=Sof(H35)=Sof(C31)=Sof(H31)=Sof(C37)=
 Sof(H37)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C20(H20), C11(H11), C23(H23), C8(H8)
4.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30(H30C,H30D)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C16(H16), C4(H4), C5(H5), C3(H3), C36(H36), C34(H34),
 C32(H32), C38(H38), C35(H35), C31(H31), C37(H37), C31A(H31A), C32A(H32A),
 C38A(H38A), C37A(H37A), C36A(H36A), C35A(H35A), C34A(H34A)
4.d Fitted hexagon refined as free rotating group:
 C33A(C38A,C37A,C36A,C35A,C34A)
4.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C24(H24A,H24B,H24C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C22(H22A,H22B,
 H22C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.82081(9) 0.35967(7) 0.75214(5) 0.0285(3) Uani 1 1 d . . . . .
N2 N 0.9358(2) 0.45048(18) 0.73410(12) 0.0253(6) Uani 1 1 d . . . . .
N1 N 0.7680(2) 0.41147(19) 0.83001(12) 0.0273(6) Uani 1 1 d . . . . .
C28 C 0.8419(3) 0.4594(2) 0.86633(16) 0.0297(8) Uani 1 1 d . . . . .
C13 C 0.9774(3) 0.4625(2) 0.66903(15) 0.0257(7) Uani 1 1 d . . . . .
C27 C 0.9516(3) 0.4924(2) 0.84435(17) 0.0299(8) Uani 1 1 d . . . . .
C26 C 0.9910(3) 0.4953(2) 0.78093(16) 0.0273(8) Uani 1 1 d . . . . .
C6 C 0.6305(3) 0.3051(3) 0.88390(16) 0.0349(9) Uani 1 1 d . . . . .
C1 C 0.6491(3) 0.3884(2) 0.85250(16) 0.0302(8) Uani 1 1 d . . . . .
C17 C 1.0981(4) 0.4152(3) 0.58133(18) 0.0415(10) Uani 1 1 d . . . . .
H17 H 1.157099 0.377976 0.564387 0.050 Uiso 1 1 calc R . . . .
C18 C 1.0657(3) 0.4048(2) 0.64486(17) 0.0330(8) Uani 1 1 d . . . . .
C14 C 0.9218(3) 0.5287(3) 0.63085(17) 0.0348(8) Uani 1 1 d . . . . .
C25 C 1.0992(3) 0.5525(3) 0.76756(17) 0.0371(9) Uani 1 1 d . . . . .
H25A H 1.160115 0.515138 0.748984 0.056 Uiso 1 1 calc GR . . . .
H25B H 1.128072 0.578269 0.806467 0.056 Uiso 1 1 calc GR . . . .
H25C H 1.078463 0.600477 0.738706 0.056 Uiso 1 1 calc GR . . . .
C20 C 1.1291(3) 0.3339(3) 0.68505(19) 0.0390(9) Uani 1 1 d . . . . .
H20 H 1.095149 0.336308 0.727832 0.047 Uiso 1 1 calc R . . . .
C15 C 0.9581(4) 0.5357(3) 0.56759(18) 0.0428(10) Uani 1 1 d . . . . .
H15 H 0.923233 0.579349 0.541538 0.051 Uiso 1 1 calc R . . . .
C16 C 1.0444(4) 0.4793(3) 0.54330(18) 0.0443(10) Uani 1 1 d . . . . .
H16 H 1.066727 0.484537 0.500970 0.053 Uiso 1 1 calc R . . . .
C29 C 0.8094(4) 0.4806(3) 0.93425(17) 0.0424(10) Uani 1 1 d . . . . .
H29A H 0.724515 0.486664 0.937814 0.064 Uiso 1 1 calc GR . . . .
H29B H 0.846769 0.536594 0.946834 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.836221 0.432176 0.961271 0.064 Uiso 1 1 calc GR . . . .
C2 C 0.5561(3) 0.4489(3) 0.83920(18) 0.0383(9) Uani 1 1 d . . . . .
C11 C 0.5759(4) 0.5405(3) 0.8074(2) 0.0521(12) Uani 1 1 d . . . . .
H11 H 0.656637 0.540177 0.789633 0.062 Uiso 1 1 calc R . . . .
C4 C 0.4214(4) 0.3420(3) 0.8890(2) 0.0521(12) Uani 1 1 d . . . . .
H4 H 0.344575 0.325948 0.901203 0.062 Uiso 1 1 calc R . . . .
C5 C 0.5146(4) 0.2857(3) 0.9019(2) 0.0465(11) Uani 1 1 d . . . . .
H5 H 0.499829 0.231833 0.923707 0.056 Uiso 1 1 calc R . . . .
C23 C 0.8263(4) 0.5930(3) 0.65616(18) 0.0484(10) Uani 1 1 d . . . . .
H23 H 0.806829 0.574332 0.699572 0.058 Uiso 1 1 calc R . . . .
C30 C 0.6926(3) 0.3457(3) 0.68788(18) 0.0419(9) Uani 1 1 d . . . . .
H30A H 0.631959 0.304294 0.703448 0.050 Uiso 0.663(14) 1 calc R . P A 1
H30B H 0.655669 0.404137 0.679481 0.050 Uiso 0.663(14) 1 calc R . P A 1
H30C H 0.616897 0.333271 0.708263 0.050 Uiso 0.337(14) 1 calc R . P A 2
H30D H 0.684999 0.400572 0.662630 0.050 Uiso 0.337(14) 1 calc R . P A 2
C8 C 0.7304(4) 0.2394(3) 0.89841(17) 0.0407(10) Uani 1 1 d . . . . .
H8 H 0.804870 0.266705 0.883425 0.049 Uiso 1 1 calc R . . . .
C33 C 0.8224(8) 0.1808(8) 0.5602(4) 0.046(3) Uani 0.663(14) 1 d . U P A 1
C3 C 0.4416(4) 0.4231(3) 0.8578(2) 0.0497(11) Uani 1 1 d . . . . .
H3 H 0.377710 0.461436 0.849004 0.060 Uiso 1 1 calc R . . . .
C19 C 1.1097(4) 0.2381(3) 0.6593(2) 0.0548(12) Uani 1 1 d . . . . .
H19A H 1.025789 0.226580 0.655451 0.082 Uiso 1 1 calc GR . . . .
H19B H 1.144254 0.194551 0.687880 0.082 Uiso 1 1 calc GR . . . .
H19C H 1.146637 0.232702 0.618446 0.082 Uiso 1 1 calc GR . . . .
C21 C 1.2628(4) 0.3545(3) 0.6904(2) 0.0535(11) Uani 1 1 d . . . . .
H21A H 1.299482 0.347677 0.649559 0.080 Uiso 1 1 calc GR . . . .
H21B H 1.298729 0.312848 0.719844 0.080 Uiso 1 1 calc GR . . . .
H21C H 1.273676 0.415741 0.705170 0.080 Uiso 1 1 calc GR . . . .
C24 C 0.7127(4) 0.5882(3) 0.6167(2) 0.0581(12) Uani 1 1 d . . . . .
H24A H 0.728276 0.610879 0.574806 0.087 Uiso 1 1 calc GR . . . .
H24B H 0.651935 0.624598 0.636327 0.087 Uiso 1 1 calc GR . . . .
H24C H 0.686215 0.526146 0.614105 0.087 Uiso 1 1 calc GR . . . .
C9 C 0.7138(4) 0.1490(3) 0.8640(2) 0.0554(11) Uani 1 1 d . . . . .
H9A H 0.640274 0.121485 0.877202 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.778840 0.109108 0.874045 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.711757 0.159447 0.819059 0.083 Uiso 1 1 calc GR . . . .
C36 C 0.9473(9) 0.0948(9) 0.4616(4) 0.052(2) Uani 0.663(14) 1 d . U P A 1
H36 H 0.989878 0.065105 0.429902 0.063 Uiso 0.663(14) 1 calc R . P A 1
C34 C 0.8131(9) 0.0907(7) 0.5483(4) 0.045(2) Uani 0.663(14) 1 d . U P A 1
H34 H 0.763313 0.055789 0.573817 0.054 Uiso 0.663(14) 1 calc R . P A 1
C7 C 0.7432(5) 0.2211(3) 0.9698(2) 0.0682(15) Uani 1 1 d . . . . .
H7A H 0.763626 0.276748 0.991151 0.102 Uiso 1 1 calc GR . . . .
H7B H 0.804806 0.176881 0.976661 0.102 Uiso 1 1 calc GR . . . .
H7C H 0.669227 0.198396 0.986251 0.102 Uiso 1 1 calc GR . . . .
C32 C 0.7564(6) 0.2225(5) 0.6132(3) 0.041(2) Uani 0.663(14) 1 d . . P A 1
H32 H 0.715829 0.182048 0.639335 0.049 Uiso 0.663(14) 1 calc R . P A 1
C38 C 0.8956(10) 0.2319(6) 0.5194(6) 0.062(3) Uani 0.663(14) 1 d . U P A 1
H38 H 0.902435 0.294526 0.525054 0.075 Uiso 0.663(14) 1 calc R . P A 1
C35 C 0.8747(9) 0.0480(6) 0.4996(5) 0.052(2) Uani 0.663(14) 1 d . U P A 1
H35 H 0.865306 -0.014294 0.493435 0.063 Uiso 0.663(14) 1 calc R . P A 1
C31 C 0.7468(6) 0.3088(6) 0.6286(3) 0.040(2) Uani 0.663(14) 1 d . . P A 1
H31 H 0.776716 0.351046 0.599876 0.047 Uiso 0.663(14) 1 calc R . P A 1
C22 C 0.8717(5) 0.6903(3) 0.6583(3) 0.0755(17) Uani 1 1 d . . . . .
H22A H 0.941394 0.693241 0.684525 0.113 Uiso 1 1 calc GR . . . .
H22B H 0.811023 0.729192 0.675455 0.113 Uiso 1 1 calc GR . . . .
H22C H 0.891282 0.709942 0.616106 0.113 Uiso 1 1 calc GR . . . .
C37 C 0.9587(8) 0.1890(10) 0.4698(4) 0.065(2) Uani 0.663(14) 1 d . U P A 1
H37 H 1.007286 0.222840 0.442952 0.078 Uiso 0.663(14) 1 calc R . P A 1
C12 C 0.4897(5) 0.5572(4) 0.7527(3) 0.0736(15) Uani 1 1 d . . . . .
H12A H 0.489660 0.505357 0.724966 0.110 Uiso 1 1 calc GR . . . .
H12B H 0.514164 0.610255 0.729541 0.110 Uiso 1 1 calc GR . . . .
H12C H 0.410945 0.566452 0.769252 0.110 Uiso 1 1 calc GR . . . .
C10 C 0.5702(5) 0.6174(3) 0.8564(3) 0.0761(16) Uani 1 1 d . . . . .
H10A H 0.495690 0.614470 0.878631 0.114 Uiso 1 1 calc GR . . . .
H10B H 0.576861 0.675044 0.835265 0.114 Uiso 1 1 calc GR . . . .
H10C H 0.634541 0.610744 0.886056 0.114 Uiso 1 1 calc GR . . . .
C31A C 0.7304(13) 0.2656(12) 0.6466(9) 0.044(4) Uiso 0.337(14) 1 d . . P A 2
H31A H 0.714754 0.206818 0.660687 0.053 Uiso 0.337(14) 1 calc R . P A 2
C32A C 0.7848(12) 0.2767(11) 0.5911(7) 0.045(4) Uiso 0.337(14) 1 d . . P A 2
H32A H 0.797630 0.336187 0.577433 0.053 Uiso 0.337(14) 1 calc R . P A 2
C33A C 0.828(2) 0.2007(11) 0.5481(8) 0.039(6) Uiso 0.337(14) 1 d . U P A 2
C38A C 0.9153(19) 0.2202(9) 0.5035(10) 0.061(6) Uiso 0.337(14) 1 d G U P A 2
H38A H 0.941569 0.279834 0.498189 0.073 Uiso 0.337(14) 1 calc R . P A 2
C37A C 0.9637(13) 0.1508(15) 0.4669(7) 0.059(6) Uiso 0.337(14) 1 d G U P A 2
H37A H 1.022243 0.163861 0.437043 0.070 Uiso 0.337(14) 1 calc R . P A 2
C36A C 0.9245(13) 0.0617(12) 0.4748(7) 0.060(6) Uiso 0.337(14) 1 d G U P A 2
H36A H 0.956805 0.015213 0.450306 0.072 Uiso 0.337(14) 1 calc R . P A 2
C35A C 0.8369(13) 0.0421(9) 0.5194(9) 0.050(5) Uiso 0.337(14) 1 d G U P A 2
H35A H 0.810693 -0.017463 0.524715 0.060 Uiso 0.337(14) 1 calc R . P A 2
C34A C 0.7886(13) 0.1116(14) 0.5560(7) 0.052(6) Uiso 0.337(14) 1 d G U P A 2
H34A H 0.730018 0.098508 0.585862 0.062 Uiso 0.337(14) 1 calc R . P A 2
H H 0.878(2) 0.2626(18) 0.7632(12) 0.006(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
Al1 N2 1.894(3) . ?
Al1 N1 1.904(3) . ?
Al1 C30 1.987(4) . ?
N2 C13 1.460(4) . ?
N2 C26 1.338(4) . ?
N1 C28 1.331(4) . ?
N1 C1 1.456(4) . ?
C28 C27 1.403(5) . ?
C28 C29 1.511(5) . ?
C13 C18 1.400(5) . ?
C13 C14 1.408(5) . ?
C27 C26 1.409(5) . ?
C26 C25 1.504(5) . ?
C6 C1 1.407(5) . ?
C6 C5 1.385(5) . ?
C6 C8 1.510(6) . ?
C1 C2 1.399(5) . ?
C17 C18 1.396(5) . ?
C17 C16 1.376(6) . ?
C18 C20 1.520(5) . ?
C14 C15 1.399(5) . ?
C14 C23 1.525(6) . ?
C20 C19 1.523(6) . ?
C20 C21 1.535(6) . ?
C15 C16 1.374(6) . ?
C2 C11 1.520(6) . ?
C2 C3 1.396(5) . ?
C11 C12 1.525(7) . ?
C11 C10 1.532(7) . ?
C4 C5 1.362(6) . ?
C4 C3 1.380(6) . ?
C23 C24 1.525(6) . ?
C23 C22 1.518(7) . ?
C30 C31 1.491(7) . ?
C30 C31A 1.523(17) . ?
C8 C9 1.524(6) . ?
C8 C7 1.536(5) . ?
C33 C34 1.350(13) . ?
C33 C32 1.474(11) . ?
C33 C38 1.408(13) . ?
C36 C35 1.334(14) . ?
C36 C37 1.400(13) . ?
C34 C35 1.387(13) . ?
C32 C31 1.313(12) . ?
C38 C37 1.411(14) . ?
C31A C32A 1.33(3) . ?
C32A C33A 1.517(19) . ?
C33A C38A 1.3900 . ?
C33A C34A 1.3900 . ?
C38A C37A 1.3900 . ?
C37A C36A 1.3900 . ?
C36A C35A 1.3900 . ?
C35A C34A 1.3900 . ?

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
N2 Al1 N1 95.99(12) . . ?
N2 Al1 C30 115.43(15) . . ?
N1 Al1 C30 113.80(15) . . ?
C13 N2 Al1 119.4(2) . . ?
C26 N2 Al1 120.9(2) . . ?
C26 N2 C13 119.1(3) . . ?
C28 N1 Al1 120.8(2) . . ?
C28 N1 C1 120.5(3) . . ?
C1 N1 Al1 118.3(2) . . ?
N1 C28 C27 122.7(3) . . ?
N1 C28 C29 120.3(3) . . ?
C27 C28 C29 117.0(3) . . ?
C18 C13 N2 119.7(3) . . ?
C18 C13 C14 121.6(3) . . ?
C14 C13 N2 118.6(3) . . ?
C28 C27 C26 126.8(3) . . ?
N2 C26 C27 122.7(3) . . ?
N2 C26 C25 120.7(3) . . ?
C27 C26 C25 116.6(3) . . ?
C1 C6 C8 122.7(3) . . ?
C5 C6 C1 116.6(4) . . ?
C5 C6 C8 120.7(4) . . ?
C6 C1 N1 119.5(3) . . ?
C2 C1 N1 118.1(3) . . ?
C2 C1 C6 122.4(3) . . ?
C16 C17 C18 121.3(4) . . ?
C13 C18 C20 122.9(3) . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C20 119.2(3) . . ?
C13 C14 C23 122.6(3) . . ?
C15 C14 C13 117.8(3) . . ?
C15 C14 C23 119.5(3) . . ?
C18 C20 C19 111.5(3) . . ?
C18 C20 C21 111.4(3) . . ?
C19 C20 C21 110.4(3) . . ?
C16 C15 C14 121.1(4) . . ?
C15 C16 C17 120.3(4) . . ?
C1 C2 C11 122.7(3) . . ?
C3 C2 C1 117.4(4) . . ?
C3 C2 C11 119.9(4) . . ?
C2 C11 C12 112.5(4) . . ?
C2 C11 C10 110.4(4) . . ?
C12 C11 C10 111.4(4) . . ?
C5 C4 C3 119.5(4) . . ?
C4 C5 C6 122.9(4) . . ?
C24 C23 C14 111.6(4) . . ?
C22 C23 C14 110.9(4) . . ?
C22 C23 C24 109.9(4) . . ?
C31 C30 Al1 108.3(3) . . ?
C31A C30 Al1 105.6(6) . . ?
C6 C8 C9 111.7(3) . . ?
C6 C8 C7 112.3(3) . . ?
C9 C8 C7 109.0(3) . . ?
C34 C33 C32 120.7(10) . . ?
C34 C33 C38 117.0(8) . . ?
C38 C33 C32 122.4(10) . . ?
C4 C3 C2 121.3(4) . . ?
C35 C36 C37 119.4(7) . . ?
C33 C34 C35 122.8(8) . . ?
C31 C32 C33 129.1(8) . . ?
C33 C38 C37 120.5(8) . . ?
C36 C35 C34 121.1(7) . . ?
C32 C31 C30 126.3(8) . . ?
C36 C37 C38 119.2(8) . . ?
C32A C31A C30 122.4(16) . . ?
C31A C32A C33A 125.5(16) . . ?
C38A C33A C32A 118.4(16) . . ?
C38A C33A C34A 120.0 . . ?
C34A C33A C32A 121.3(16) . . ?
C37A C38A C33A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C37A C36A C35A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C34A C33A 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.061
_oxdiff_exptl_absorpt_empirical_full_min 0.953

#===END

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1870240'
_audit_update_record             
;
2018-09-27 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H90 Al2 N4'
_chemical_formula_sum            'C62 H90 Al2 N4'
_chemical_formula_weight         945.33

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

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

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

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

_cell_length_a                   24.6053(3)
_cell_length_b                   15.38681(19)
_cell_length_c                   14.82658(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.6729(11)
_cell_angle_gamma                90
_cell_volume                     5575.27(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5220
_cell_measurement_theta_min      4.3720
_cell_measurement_theta_max      73.6660

_exptl_crystal_description       blocks
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.772
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number            8814
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.394
_diffrn_reflns_theta_max         73.825
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5366
_reflns_number_gt                4618
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+2.7085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5366
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.17948(2) 0.76468(2) 0.45229(2) 0.01669(11) Uani 1 1 d . . . . .
N1 N 0.11380(4) 0.83363(7) 0.46532(7) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.07649(5) 0.84990(9) 0.39484(9) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.07598(6) 0.80849(10) 0.31066(9) 0.0249(3) Uani 1 1 d . . . . .
H2A H 0.053635 0.834252 0.261252 0.030 Uiso 1 1 calc R U . . .
C3 C 0.10459(6) 0.73352(9) 0.29082(9) 0.0225(3) Uani 1 1 d . . . . .
N3 N 0.14678(4) 0.70147(7) 0.34510(7) 0.0199(2) Uani 1 1 d . . . . .
C4 C 0.02958(6) 0.91203(10) 0.40355(10) 0.0286(3) Uani 1 1 d . . . . .
H4A H 0.044191 0.969651 0.420979 0.043 Uiso 1 1 calc R U . . .
H4B H 0.007724 0.890597 0.450094 0.043 Uiso 1 1 calc R U . . .
H4C H 0.006492 0.916021 0.345214 0.043 Uiso 1 1 calc R U . . .
C5 C 0.08169(7) 0.68702(12) 0.20430(10) 0.0337(4) Uani 1 1 d . . . . .
H5A H 0.046297 0.660929 0.212720 0.051 Uiso 1 1 calc R U . . .
H5B H 0.107172 0.641363 0.190260 0.051 Uiso 1 1 calc R U . . .
H5C H 0.076822 0.728773 0.154096 0.051 Uiso 1 1 calc R U . . .
C6 C 0.10466(5) 0.87167(9) 0.55173(9) 0.0219(3) Uani 1 1 d . . . . .
C7 C 0.07765(6) 0.82107(10) 0.61235(10) 0.0264(3) Uani 1 1 d . . . . .
C8 C 0.06774(7) 0.85880(12) 0.69447(11) 0.0354(4) Uani 1 1 d . . . . .
H8A H 0.049440 0.825970 0.736050 0.042 Uiso 1 1 calc R U . . .
C9 C 0.08398(8) 0.94297(12) 0.71667(11) 0.0388(4) Uani 1 1 d . . . . .
H9A H 0.076827 0.967416 0.772931 0.047 Uiso 1 1 calc R U . . .
C10 C 0.11057(7) 0.99123(11) 0.65690(11) 0.0341(4) Uani 1 1 d . . . . .
H10A H 0.121933 1.048743 0.672937 0.041 Uiso 1 1 calc R U . . .
C11 C 0.12120(6) 0.95739(10) 0.57312(10) 0.0258(3) Uani 1 1 d . . . . .
C12 C 0.05846(6) 0.72925(11) 0.58967(11) 0.0311(3) Uani 1 1 d . . . . .
H12A H 0.079549 0.707272 0.540627 0.037 Uiso 1 1 calc R U . . .
C13 C 0.06914(8) 0.66734(13) 0.67039(14) 0.0436(4) Uani 1 1 d . . . . .
H13A H 0.061081 0.607629 0.650066 0.065 Uiso 1 1 calc R U . . .
H13B H 0.045603 0.683134 0.716792 0.065 Uiso 1 1 calc R U . . .
H13C H 0.107588 0.671561 0.696074 0.065 Uiso 1 1 calc R U . . .
C14 C -0.00234(8) 0.72706(14) 0.55298(16) 0.0526(5) Uani 1 1 d . . . . .
H14A H -0.008528 0.763040 0.498205 0.079 Uiso 1 1 calc R U . . .
H14B H -0.024049 0.749694 0.599153 0.079 Uiso 1 1 calc R U . . .
H14C H -0.013331 0.667061 0.538099 0.079 Uiso 1 1 calc R U . . .
C15 C 0.14940(6) 1.01542(10) 0.51004(10) 0.0277(3) Uani 1 1 d . . . . .
H15A H 0.153270 0.982322 0.453093 0.033 Uiso 1 1 calc R U . . .
C16 C 0.11616(8) 1.09852(11) 0.48460(13) 0.0391(4) Uani 1 1 d . . . . .
H16A H 0.112737 1.132478 0.539577 0.059 Uiso 1 1 calc R U . . .
H16B H 0.079661 1.082639 0.455720 0.059 Uiso 1 1 calc R U . . .
H16C H 0.134956 1.133308 0.442331 0.059 Uiso 1 1 calc R U . . .
C17 C 0.20666(7) 1.04102(12) 0.55389(13) 0.0390(4) Uani 1 1 d . . . . .
H17A H 0.227383 0.988522 0.573159 0.059 Uiso 1 1 calc R U . . .
H17B H 0.203450 1.078043 0.606794 0.059 Uiso 1 1 calc R U . . .
H17C H 0.225741 1.072866 0.509745 0.059 Uiso 1 1 calc R U . . .
C18 C 0.16747(5) 0.61742(9) 0.32030(9) 0.0217(3) Uani 1 1 d . . . . .
C19 C 0.20620(6) 0.61269(10) 0.25760(9) 0.0248(3) Uani 1 1 d . . . . .
C20 C 0.21994(6) 0.53042(10) 0.22754(10) 0.0294(3) Uani 1 1 d . . . . .
H20A H 0.245400 0.525782 0.184264 0.035 Uiso 1 1 calc R U . . .
C21 C 0.19752(7) 0.45573(10) 0.25901(11) 0.0324(3) Uani 1 1 d . . . . .
H21A H 0.206719 0.400611 0.236203 0.039 Uiso 1 1 calc R U . . .
C22 C 0.16159(6) 0.46143(10) 0.32394(10) 0.0299(3) Uani 1 1 d . . . . .
H22A H 0.147381 0.409721 0.347227 0.036 Uiso 1 1 calc R U . . .
C23 C 0.14585(6) 0.54188(10) 0.35581(9) 0.0247(3) Uani 1 1 d . . . . .
C24 C 0.23311(6) 0.69250(10) 0.22093(11) 0.0300(3) Uani 1 1 d . . . . .
H24A H 0.226568 0.743155 0.260517 0.036 Uiso 1 1 calc R U . . .
C25 C 0.20971(9) 0.71462(14) 0.12347(14) 0.0502(5) Uani 1 1 d . . . . .
H25A H 0.172046 0.735534 0.122867 0.075 Uiso 1 1 calc R U . . .
H25B H 0.209993 0.662520 0.085505 0.075 Uiso 1 1 calc R U . . .
H25C H 0.232089 0.759965 0.099625 0.075 Uiso 1 1 calc R U . . .
C26 C 0.29480(7) 0.67987(12) 0.22348(12) 0.0365(4) Uani 1 1 d . . . . .
H26A H 0.302181 0.635801 0.178764 0.055 Uiso 1 1 calc R U . . .
H26B H 0.310004 0.660749 0.284262 0.055 Uiso 1 1 calc R U . . .
H26C H 0.311811 0.734963 0.209049 0.055 Uiso 1 1 calc R U . . .
C27 C 0.10456(7) 0.54484(10) 0.42453(11) 0.0309(3) Uani 1 1 d . . . . .
H27A H 0.104412 0.605245 0.449392 0.037 Uiso 1 1 calc R U . . .
C28 C 0.11969(9) 0.48299(13) 0.50399(12) 0.0445(4) Uani 1 1 d . . . . .
H28A H 0.157371 0.494370 0.530552 0.067 Uiso 1 1 calc R U . . .
H28B H 0.116643 0.422825 0.482314 0.067 Uiso 1 1 calc R U . . .
H28C H 0.094779 0.492077 0.550115 0.067 Uiso 1 1 calc R U . . .
C29 C 0.04676(8) 0.52477(16) 0.37928(15) 0.0528(5) Uani 1 1 d . . . . .
H29A H 0.021078 0.525959 0.425069 0.079 Uiso 1 1 calc R U . . .
H29B H 0.046277 0.467035 0.351280 0.079 Uiso 1 1 calc R U . . .
H29C H 0.035954 0.568463 0.332526 0.079 Uiso 1 1 calc R U . . .
C31 C 0.23960(5) 0.84343(9) 0.42859(9) 0.0221(3) Uani 1 1 d . . . . .
H31A H 0.231276 0.866148 0.366032 0.027 Uiso 1 1 calc R U . . .
H31B H 0.239237 0.893587 0.470339 0.027 Uiso 1 1 calc R U . . .
C32 C 0.29874(5) 0.80624(9) 0.43824(9) 0.0212(3) Uani 1 1 d . . . . .
H32A H 0.324612 0.855481 0.437914 0.025 Uiso 1 1 calc R U . . .
H32B H 0.302815 0.770222 0.384103 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N3 1.9550(12) . ?
Al1 N1 1.9613(11) . ?
Al1 C31 1.9751(14) . ?
Al1 C32 1.9773(14) 7_566 ?
N1 C1 1.3321(18) . ?
N1 C6 1.4497(17) . ?
C1 C2 1.400(2) . ?
C1 C4 1.5159(19) . ?
C2 C3 1.400(2) . ?
C3 N3 1.3321(18) . ?
C3 C5 1.5189(19) . ?
N3 C18 1.4528(17) . ?
C6 C11 1.406(2) . ?
C6 C7 1.412(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.515(2) . ?
C8 C9 1.384(3) . ?
C9 C10 1.378(3) . ?
C10 C11 1.399(2) . ?
C11 C15 1.518(2) . ?
C12 C13 1.528(2) . ?
C12 C14 1.532(2) . ?
C15 C17 1.533(2) . ?
C15 C16 1.541(2) . ?
C18 C23 1.406(2) . ?
C18 C19 1.408(2) . ?
C19 C20 1.396(2) . ?
C19 C24 1.525(2) . ?
C20 C21 1.379(2) . ?
C21 C22 1.384(2) . ?
C22 C23 1.396(2) . ?
C23 C27 1.521(2) . ?
C24 C26 1.526(2) . ?
C24 C25 1.530(2) . ?
C27 C28 1.526(2) . ?
C27 C29 1.532(2) . ?
C31 C32 1.5548(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Al1 N1 94.78(5) . . ?
N3 Al1 C31 113.99(6) . . ?
N1 Al1 C31 109.17(5) . . ?
N3 Al1 C32 116.07(6) . 7_566 ?
N1 Al1 C32 111.43(5) . 7_566 ?
C31 Al1 C32 110.34(6) . 7_566 ?
C1 N1 C6 117.00(11) . . ?
C1 N1 Al1 121.66(9) . . ?
C6 N1 Al1 121.31(8) . . ?
N1 C1 C2 123.22(12) . . ?
N1 C1 C4 120.92(12) . . ?
C2 C1 C4 115.78(12) . . ?
C1 C2 C3 127.55(13) . . ?
N3 C3 C2 123.61(12) . . ?
N3 C3 C5 121.50(13) . . ?
C2 C3 C5 114.78(12) . . ?
C3 N3 C18 116.62(11) . . ?
C3 N3 Al1 121.68(10) . . ?
C18 N3 Al1 121.70(8) . . ?
C11 C6 C7 121.27(13) . . ?
C11 C6 N1 120.51(12) . . ?
C7 C6 N1 118.21(13) . . ?
C8 C7 C6 117.95(15) . . ?
C8 C7 C12 120.00(14) . . ?
C6 C7 C12 122.03(13) . . ?
C9 C8 C7 121.46(15) . . ?
C10 C9 C8 119.79(14) . . ?
C9 C10 C11 121.47(16) . . ?
C10 C11 C6 118.06(14) . . ?
C10 C11 C15 118.30(14) . . ?
C6 C11 C15 123.64(12) . . ?
C7 C12 C13 112.75(14) . . ?
C7 C12 C14 111.45(14) . . ?
C13 C12 C14 109.66(14) . . ?
C11 C15 C17 110.68(13) . . ?
C11 C15 C16 111.80(13) . . ?
C17 C15 C16 109.03(14) . . ?
C23 C18 C19 121.27(13) . . ?
C23 C18 N3 118.83(12) . . ?
C19 C18 N3 119.80(13) . . ?
C20 C19 C18 117.71(14) . . ?
C20 C19 C24 119.00(13) . . ?
C18 C19 C24 123.29(13) . . ?
C21 C20 C19 121.74(14) . . ?
C20 C21 C22 119.70(14) . . ?
C21 C22 C23 121.11(14) . . ?
C22 C23 C18 118.33(13) . . ?
C22 C23 C27 119.12(13) . . ?
C18 C23 C27 122.51(13) . . ?
C19 C24 C26 111.13(13) . . ?
C19 C24 C25 112.60(14) . . ?
C26 C24 C25 108.41(14) . . ?
C23 C27 C28 112.10(14) . . ?
C23 C27 C29 111.04(14) . . ?
C28 C27 C29 110.07(15) . . ?
C32 C31 Al1 118.04(9) . . ?
C31 C32 Al1 116.12(9) . 7_566 ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.043

