# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_rf220c
_database_code_depnum_ccdc_archive 'CCDC 1986283'
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-25
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
Safaieas@msu.edu
staples@chemistry.msu.edu
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H34 Al N'
_chemical_formula_sum            'C16 H34 Al N'
_chemical_formula_weight         267.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
_chemical_oxdiff_usercomment     MeCy2NAlMe3
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'

_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.25651(12)
_cell_length_b                   14.5203(2)
_cell_length_c                   16.1412(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1700.75(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4459
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1760
_cell_measurement_theta_min      4.0620
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -2 -2 0.2257
-1 2 2 0.0583
-1 -2 -2 0.2260
2 6 6 0.0993
-3 -5 6 0.0766
3 5 -6 0.0766
3 -7 0 0.1730
0 -9 0 0.1707
-4 4 -3 0.1139
1 -2 2 0.1307

_exptl_crystal_recrystallization_method 'used as recieved'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.281
_exptl_crystal_size_min          0.153
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
1.0000 -2.0000 -2.0000 -0.0855 -0.2786 0.2041
-1.0000 2.0000 2.0000 0.0855 0.2786 -0.2041
-1.0000 -2.0000 -2.0000 -0.0617 -0.2727 -0.2199
2.2759 6.1563 6.1086 0.2021 0.8381 0.5068
-2.8074 -5.3170 5.9994 -0.7504 0.1812 -0.6357
2.8074 5.3170 -5.9994 0.7504 -0.1812 0.6357
3.3043 -6.7037 -0.3425 -0.6166 -0.4247 0.6629
-0.0212 -9.4234 -0.2576 -0.8229 -0.5653 -0.0576
-3.9525 4.1405 -3.3435 0.5883 -0.0166 -0.8085
1.0000 -2.0000 2.0000 -0.2934 0.0415 0.1971

_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6653
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.052
_diffrn_reflns_theta_min         4.095
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.8852
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  10.00   0.50    0.05    --   47.45  -4.00 -73.00   70
  2  ω      8.00  56.00   0.50    0.05    --   47.45 -77.00-150.00   96
  3  ω     35.00  60.00   0.50    0.05    --  107.11 -57.00-150.00   50
  4  ω     64.00 102.00   0.50    0.05    --  107.11 -77.00-180.00   76
  5  ω     78.00 106.00   0.50    0.05    --  107.11 -99.00 -60.00   56
  6  ω     38.00  64.00   0.50    0.05    --  107.11 -99.00 -60.00   52
  7  ω     35.00  60.00   0.50    0.05    --  107.11 -57.00 -90.00   50
  8  ω     35.00  60.00   0.50    0.05    --  107.11 -57.00  60.00   50
  9  ω     79.00 176.00   0.50    0.05    --  107.11   4.00 103.00  194
 10  ω     50.00  89.00   0.50    0.05    --  107.11-132.00  88.00   78
 11  ω    -20.00  22.00   0.50    0.05    --  -47.45  19.00-180.00   84
 12  ω    -28.00  20.00   0.50    0.05    --  -47.45  19.00 -90.00   96
 13  ω    -46.00 -21.00   0.50    0.05    --  -86.25   4.00 103.00   50
 14  ω   -151.00-116.00   0.50    0.05    --  -86.25-142.00   4.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118901000
_diffrn_orient_matrix_UB_12      0.0887736000
_diffrn_orient_matrix_UB_13      -0.0519599000
_diffrn_orient_matrix_UB_21      -0.0029572000
_diffrn_orient_matrix_UB_22      0.0578025000
_diffrn_orient_matrix_UB_23      0.0800413000
_diffrn_orient_matrix_UB_31      0.2119686000
_diffrn_orient_matrix_UB_32      0.0056811000
_diffrn_orient_matrix_UB_33      -0.0017388000
_diffrn_oxdiff_digest_frames     
;
0181c43145f1d47941962e723aad76b40a010721904
;
_diffrn_oxdiff_digest_hkl        
;
01c88dfe722aa2582b790c874cb1964257094a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_full    0.864
_reflns_Friedel_fraction_max     0.783
_reflns_number_gt                3041
_reflns_number_total             3177
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 1110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       0.0027(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+0.1812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0976
_refine_special_details          
;
The structure was refined by Least Squares using version 2014/6 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_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:
 C2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.31511(8) 0.61072(4) 0.70573(4) 0.01580(18) Uani 1 1 d . . . . .
N1 N 0.4428(2) 0.50212(12) 0.63965(10) 0.0139(4) Uani 1 1 d . . . . .
C1 C 0.5944(3) 0.47066(15) 0.69534(13) 0.0169(4) Uani 1 1 d . . . . .
H1A H 0.681616 0.521259 0.704077 0.025 Uiso 1 1 calc R U . . .
H1B H 0.658516 0.418484 0.669810 0.025 Uiso 1 1 calc R U . . .
H1C H 0.542567 0.451576 0.748718 0.025 Uiso 1 1 calc R U . . .
C2 C 0.3088(3) 0.42475(14) 0.62093(12) 0.0148(4) Uani 1 1 d . . . . .
H2 H 0.212385 0.451170 0.583604 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3903(3) 0.34181(16) 0.57560(15) 0.0260(5) Uani 1 1 d . . . . .
H3A H 0.451566 0.362854 0.524166 0.031 Uiso 1 1 calc R U . . .
H3B H 0.484491 0.312213 0.611090 0.031 Uiso 1 1 calc R U . . .
C4 C 0.2410(4) 0.27158(18) 0.55391(15) 0.0286(6) Uani 1 1 d . . . . .
H4A H 0.152738 0.299685 0.514586 0.034 Uiso 1 1 calc R U . . .
H4B H 0.298443 0.217882 0.526298 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1376(3) 0.23916(16) 0.63087(14) 0.0218(5) Uani 1 1 d . . . . .
H5A H 0.036447 0.197159 0.614496 0.026 Uiso 1 1 calc R U . . .
H5B H 0.222464 0.204946 0.667710 0.026 Uiso 1 1 calc R U . . .
C6 C 0.0587(3) 0.32200(16) 0.67679(14) 0.0207(5) Uani 1 1 d . . . . .
H6A H -0.002832 0.300768 0.728097 0.025 Uiso 1 1 calc R U . . .
H6B H -0.035175 0.352324 0.641611 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2088(3) 0.39170(15) 0.69907(12) 0.0175(4) Uani 1 1 d . . . . .
H7A H 0.298430 0.362831 0.737313 0.021 Uiso 1 1 calc R U . . .
H7B H 0.152607 0.445050 0.727718 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5266(3) 0.54715(14) 0.56274(13) 0.0153(4) Uani 1 1 d . . . . .
H8 H 0.579189 0.606714 0.582949 0.018 Uiso 1 1 calc R U . . .
C9 C 0.3788(3) 0.57469(17) 0.50050(13) 0.0219(5) Uani 1 1 d . . . . .
H9A H 0.277868 0.607273 0.529527 0.026 Uiso 1 1 calc R U . . .
H9B H 0.326684 0.518761 0.474409 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4599(4) 0.63747(19) 0.43344(15) 0.0305(6) Uani 1 1 d . . . . .
H10A H 0.363792 0.651582 0.391820 0.037 Uiso 1 1 calc R U . . .
H10B H 0.499796 0.696218 0.458884 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6239(4) 0.5922(2) 0.39063(15) 0.0338(6) Uani 1 1 d . . . . .
H11A H 0.581774 0.537134 0.359766 0.041 Uiso 1 1 calc R U . . .
H11B H 0.678881 0.635757 0.350473 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7684(3) 0.56403(19) 0.45414(14) 0.0264(5) Uani 1 1 d . . . . .
H12A H 0.816563 0.619699 0.482145 0.032 Uiso 1 1 calc R U . . .
H12B H 0.872486 0.533513 0.425535 0.032 Uiso 1 1 calc R U . . .
C13 C 0.6879(3) 0.49855(16) 0.51873(13) 0.0225(5) Uani 1 1 d . . . . .
H13A H 0.783775 0.481533 0.559587 0.027 Uiso 1 1 calc R U . . .
H13B H 0.643677 0.441577 0.491526 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4603(3) 0.72270(15) 0.67884(15) 0.0227(5) Uani 1 1 d . . . . .
H14A H 0.591657 0.710208 0.687482 0.034 Uiso 1 1 calc R U . . .
H14B H 0.421617 0.773421 0.714915 0.034 Uiso 1 1 calc R U . . .
H14C H 0.439420 0.739746 0.620850 0.034 Uiso 1 1 calc R U . . .
C15 C 0.0529(3) 0.61642(16) 0.67043(14) 0.0213(5) Uani 1 1 d . . . . .
H15A H 0.030586 0.674294 0.640843 0.032 Uiso 1 1 calc R U . . .
H15B H -0.026976 0.613397 0.719324 0.032 Uiso 1 1 calc R U . . .
H15C H 0.025742 0.564390 0.633740 0.032 Uiso 1 1 calc R U . . .
C16 C 0.3460(3) 0.58419(18) 0.82573(14) 0.0268(5) Uani 1 1 d . . . . .
H16A H 0.304938 0.521208 0.837367 0.040 Uiso 1 1 calc R U . . .
H16B H 0.272098 0.627721 0.858127 0.040 Uiso 1 1 calc R U . . .
H16C H 0.476149 0.590568 0.840871 0.040 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 N1 2.1172(18) . ?
Al1 C14 1.986(2) . ?
Al1 C15 1.988(2) . ?
Al1 C16 1.988(2) . ?
N1 C1 1.492(3) . ?
N1 C2 1.516(3) . ?
N1 C8 1.529(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2 1.0000 . ?
C2 C3 1.528(3) . ?
C2 C7 1.532(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.528(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.526(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.530(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8 1.0000 . ?
C8 C9 1.523(3) . ?
C8 C13 1.540(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.533(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.525(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.522(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.527(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Al1 N1 105.52(8) . . ?
C14 Al1 C15 114.28(10) . . ?
C14 Al1 C16 108.17(11) . . ?
C15 Al1 N1 107.79(8) . . ?
C16 Al1 N1 107.30(9) . . ?
C16 Al1 C15 113.28(10) . . ?
C1 N1 Al1 104.30(12) . . ?
C1 N1 C2 111.46(16) . . ?
C1 N1 C8 109.07(15) . . ?
C2 N1 Al1 111.82(12) . . ?
C2 N1 C8 114.22(15) . . ?
C8 N1 Al1 105.34(12) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2 106.5 . . ?
N1 C2 C3 115.55(18) . . ?
N1 C2 C7 111.84(16) . . ?
C3 C2 H2 106.5 . . ?
C3 C2 C7 109.31(17) . . ?
C7 C2 H2 106.5 . . ?
C2 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 C2 111.18(19) . . ?
C4 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C5 C4 C3 111.6(2) . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 C4 109.71(19) . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C5 C6 C7 111.65(18) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C6 C7 C2 110.56(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N1 C8 H8 104.9 . . ?
N1 C8 C13 118.73(17) . . ?
C9 C8 N1 111.58(16) . . ?
C9 C8 H8 104.9 . . ?
C9 C8 C13 110.56(18) . . ?
C13 C8 H8 104.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.59(19) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.3(2) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 C10 110.4(2) . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.3(2) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C8 C13 H13A 110.0 . . ?
C8 C13 H13B 110.0 . . ?
C12 C13 C8 108.68(19) . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al1 C15 H15A 109.5 . . ?
Al1 C15 H15B 109.5 . . ?
Al1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al1 C16 H16A 109.5 . . ?
Al1 C16 H16B 109.5 . . ?
Al1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C2 C3 -178.20(15) . . . . ?
Al1 N1 C2 C7 -52.30(19) . . . . ?
Al1 N1 C8 C9 -72.57(18) . . . . ?
Al1 N1 C8 C13 157.09(16) . . . . ?
N1 C2 C3 C4 -175.55(18) . . . . ?
N1 C2 C7 C6 173.23(17) . . . . ?
N1 C8 C9 C10 167.86(18) . . . . ?
N1 C8 C13 C12 -170.21(18) . . . . ?
C1 N1 C2 C3 -61.9(2) . . . . ?
C1 N1 C2 C7 64.0(2) . . . . ?
C1 N1 C8 C9 175.97(18) . . . . ?
C1 N1 C8 C13 45.6(2) . . . . ?
C2 N1 C8 C9 50.5(2) . . . . ?
C2 N1 C8 C13 -79.8(2) . . . . ?
C2 C3 C4 C5 -57.2(3) . . . . ?
C3 C2 C7 C6 -57.5(2) . . . . ?
C3 C4 C5 C6 55.5(3) . . . . ?
C4 C5 C6 C7 -56.1(3) . . . . ?
C5 C6 C7 C2 58.0(2) . . . . ?
C7 C2 C3 C4 57.3(3) . . . . ?
C8 N1 C2 C3 62.3(2) . . . . ?
C8 N1 C2 C7 -171.81(16) . . . . ?
C8 C9 C10 C11 55.7(3) . . . . ?
C9 C8 C13 C12 59.0(2) . . . . ?
C9 C10 C11 C12 -55.3(3) . . . . ?
C10 C11 C12 C13 57.8(3) . . . . ?
C11 C12 C13 C8 -59.2(3) . . . . ?
C13 C8 C9 C10 -57.7(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'solvent frozen at liquid nitrogen on nylon loop '
_olex2_submission_original_sample_id MeCy2NAlMe3
_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 1.616
_oxdiff_exptl_absorpt_empirical_full_min 0.459
####################################################################### 
# 
# 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_rf220e
_database_code_depnum_ccdc_archive 'CCDC 1986516'
_audit_update_record             
;
2020-02-26 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-26
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
staples@chemistry.msu.edu
Safaieas@msu.edu
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H30 Al N'
_chemical_formula_sum            'C12 H30 Al N'
_chemical_formula_weight         215.35
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C12NAlH30
_chemical_oxdiff_usercomment     Pr3NAlMe3
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'

_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.5824(2)
_cell_length_b                   12.9289(3)
_cell_length_c                   15.4855(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1518.08(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3673
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      76.6470
_cell_measurement_theta_min      4.4480
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.867
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
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    0.942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_recrystallization_method 'used as received'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
Data was collected using a Rigaku Synergy S Diffractometer diffractometer equipped 
with an Oxford 800 low-temperature apparatus operating at  100 K.  A suitable 
crystal was chosen and mounted on a nylon loop using Paratone oil.  Data  were 
measured based on the Pre-Experiment plugin of CrysAlisPro software.  Cell 
parameters were retrieved using CrysAlisPro software and data reduction was 
performed using the intergration software inside the CrysAlisPro which 
corrects for Lp. Scaling and absorption corrections were applied using SADABS6 
multi-scan technique, supplied by George Sheldrick.  The structure was solved 
by the direct method using the SHELXT program and refined by least squares 
method on F2, SHELXL, incorporated in OLEX2. 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6059
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.060
_diffrn_reflns_theta_min         4.455
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  16.00   0.50    0.05    --  -47.45  34.00 -93.00  100
  2  ω    -16.00  24.00   0.50    0.05    --  -47.45  19.00-180.00   80
  3  ω    -41.00 -16.00   0.50    0.07    --  -86.25  34.00 -93.00   50
  4  ω    -66.00 -40.00   0.50    0.07    --  -86.25 133.00 -47.00   52
  5  ω    -70.00 -44.00   0.50    0.07    --  -86.25 135.00 130.00   52
  6  ω    -18.00  30.00   0.50    0.05    --   47.45 -37.00  60.00   96
  7  ω     36.00  63.00   0.50    0.07    --  107.11 -57.00 150.00   54
  8  ω     35.00  60.00   0.50    0.07    --  107.11 -57.00  90.00   50
  9  ω     37.00  62.00   0.50    0.07    --  107.11 -57.00 120.00   50
 10  ω     37.00 110.00   0.50    0.07    --  107.11-125.00  30.00  146
 11  ω     43.00 102.00   0.50    0.07    --  107.11 -77.00-120.00  118
 12  ω    107.00 162.00   0.50    0.07    --  107.11  88.00  66.00  110
 13  ω   -114.00 -76.00   0.50    0.05    --  -47.45-133.00-115.00   76
 14  ω   -153.00-121.00   0.50    0.07    --  -86.25 -37.00  30.00   64
 15  ω   -159.00-134.00   0.50    0.07    --  -86.25 -57.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1811834000
_diffrn_orient_matrix_UB_12      -0.0173310000
_diffrn_orient_matrix_UB_13      -0.0427455000
_diffrn_orient_matrix_UB_21      -0.0267101000
_diffrn_orient_matrix_UB_22      0.1179022000
_diffrn_orient_matrix_UB_23      -0.0052939000
_diffrn_orient_matrix_UB_31      0.0877551000
_diffrn_orient_matrix_UB_32      0.0011377000
_diffrn_orient_matrix_UB_33      -0.0897124000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           1
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.587
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.756
_reflns_number_gt                2643
_reflns_number_total             2769
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 
;
 Flack x determined using 958 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²+0.1090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1047
_refine_special_details          
;
The structure was refined by Least Squares using version 2014/6 
of XL (Sheldrick, 2008) incorporated in Olex2 (Dolomanov et al., 2009). 
All non-hydrogen atoms were refined anisotropically. 
Hydrogen atom positions were calculated geometrically and refined using the 
riding model, except for the hydrogen atom on the non-carbon atom(s) which were found 
by difference Fourier methods and refined isotropically when data permits.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.78866(8) 0.48733(5) 0.70287(4) 0.02043(19) Uani 1 1 d . . . . .
N1 N 0.6132(2) 0.59772(14) 0.75016(11) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.7043(3) 0.68691(15) 0.79324(13) 0.0222(4) Uani 1 1 d . . . . .
H1A H 0.614407 0.739238 0.808827 0.027 Uiso 1 1 calc R U . . .
H1B H 0.785462 0.719196 0.751062 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8086(3) 0.65951(18) 0.87392(13) 0.0269(5) Uani 1 1 d . . . . .
H2A H 0.727602 0.632328 0.918650 0.032 Uiso 1 1 calc R U . . .
H2B H 0.895538 0.604861 0.860094 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9038(4) 0.7543(2) 0.90840(16) 0.0342(6) Uani 1 1 d . . . . .
H3A H 0.989354 0.778471 0.865476 0.051 Uiso 1 1 calc R U . . .
H3B H 0.965488 0.736373 0.961954 0.051 Uiso 1 1 calc R U . . .
H3C H 0.817930 0.809239 0.920016 0.051 Uiso 1 1 calc R U . . .
C4 C 0.5004(3) 0.63929(18) 0.67827(13) 0.0230(5) Uani 1 1 d . . . . .
H4A H 0.413401 0.687920 0.703216 0.028 Uiso 1 1 calc R U . . .
H4B H 0.433943 0.581099 0.652440 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6008(3) 0.69492(19) 0.60642(14) 0.0275(5) Uani 1 1 d . . . . .
H5A H 0.652196 0.759862 0.629112 0.033 Uiso 1 1 calc R U . . .
H5B H 0.698489 0.650604 0.585646 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4762(3) 0.7194(2) 0.53171(15) 0.0349(6) Uani 1 1 d . . . . .
H6A H 0.541460 0.754892 0.485841 0.052 Uiso 1 1 calc R U . . .
H6B H 0.380592 0.764070 0.552300 0.052 Uiso 1 1 calc R U . . .
H6C H 0.426410 0.654911 0.509048 0.052 Uiso 1 1 calc R U . . .
C7 C 0.4958(3) 0.54052(17) 0.81187(12) 0.0228(4) Uani 1 1 d . . . . .
H7A H 0.572012 0.506160 0.855137 0.027 Uiso 1 1 calc R U . . .
H7B H 0.434950 0.485269 0.779136 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3559(3) 0.6022(2) 0.86056(15) 0.0295(5) Uani 1 1 d . . . . .
H8A H 0.271536 0.633224 0.819194 0.035 Uiso 1 1 calc R U . . .
H8B H 0.412282 0.658759 0.893633 0.035 Uiso 1 1 calc R U . . .
C9 C 0.2585(3) 0.5294(2) 0.92210(15) 0.0353(6) Uani 1 1 d . . . . .
H9A H 0.204185 0.473176 0.889000 0.053 Uiso 1 1 calc R U . . .
H9B H 0.166754 0.567906 0.952944 0.053 Uiso 1 1 calc R U . . .
H9C H 0.342246 0.500379 0.963794 0.053 Uiso 1 1 calc R U . . .
C10 C 0.6506(3) 0.41972(18) 0.60996(15) 0.0295(5) Uani 1 1 d . . . . .
H10A H 0.710781 0.356349 0.591590 0.044 Uiso 1 1 calc R U . . .
H10B H 0.639954 0.466937 0.560730 0.044 Uiso 1 1 calc R U . . .
H10C H 0.532783 0.402440 0.631628 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8376(3) 0.38982(18) 0.79927(15) 0.0306(5) Uani 1 1 d . . . . .
H11A H 0.863701 0.429081 0.851878 0.046 Uiso 1 1 calc R U . . .
H11B H 0.939133 0.346415 0.784407 0.046 Uiso 1 1 calc R U . . .
H11C H 0.734152 0.345928 0.809024 0.046 Uiso 1 1 calc R U . . .
C12 C 1.0054(3) 0.55983(19) 0.66494(16) 0.0307(5) Uani 1 1 d . . . . .
H12A H 0.989614 0.585117 0.605791 0.046 Uiso 1 1 calc R U . . .
H12B H 1.105398 0.511825 0.666795 0.046 Uiso 1 1 calc R U . . .
H12C H 1.028543 0.618402 0.703486 0.046 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 N1 2.0841(18) . ?
Al1 C10 1.982(2) . ?
Al1 C11 1.989(2) . ?
Al1 C12 1.981(2) . ?
N1 C1 1.501(3) . ?
N1 C4 1.503(3) . ?
N1 C7 1.501(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.519(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.527(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Al1 N1 102.70(9) . . ?
C10 Al1 C11 111.34(10) . . ?
C11 Al1 N1 106.83(9) . . ?
C12 Al1 N1 108.05(9) . . ?
C12 Al1 C10 115.57(11) . . ?
C12 Al1 C11 111.56(11) . . ?
C1 N1 Al1 112.87(13) . . ?
C1 N1 C4 108.44(16) . . ?
C1 N1 C7 111.62(16) . . ?
C4 N1 Al1 110.35(13) . . ?
C7 N1 Al1 105.36(13) . . ?
C7 N1 C4 108.09(16) . . ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
N1 C1 C2 115.20(17) . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 C1 110.37(19) . . ?
C3 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 108.5 . . ?
N1 C4 H4B 108.5 . . ?
N1 C4 C5 115.10(17) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C4 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 C4 109.92(18) . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 107.8 . . ?
N1 C7 H7B 107.8 . . ?
N1 C7 C8 117.99(18) . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 H7A 107.8 . . ?
C8 C7 H7B 107.8 . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C7 C8 C9 108.8(2) . . ?
H8A C8 H8B 108.3 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Al1 C10 H10A 109.5 . . ?
Al1 C10 H10B 109.5 . . ?
Al1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Al1 C11 H11A 109.5 . . ?
Al1 C11 H11B 109.5 . . ?
Al1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Al1 C12 H12A 109.5 . . ?
Al1 C12 H12B 109.5 . . ?
Al1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 N1 C1 C2 -63.8(2) . . . . ?
Al1 N1 C4 C5 -62.0(2) . . . . ?
Al1 N1 C7 C8 177.58(15) . . . . ?
N1 C1 C2 C3 176.44(19) . . . . ?
N1 C4 C5 C6 171.84(19) . . . . ?
N1 C7 C8 C9 -177.51(18) . . . . ?
C1 N1 C4 C5 62.1(2) . . . . ?
C1 N1 C7 C8 54.7(2) . . . . ?
C4 N1 C1 C2 173.64(18) . . . . ?
C4 N1 C7 C8 -64.4(2) . . . . ?
C7 N1 C1 C2 54.7(2) . . . . ?
C7 N1 C4 C5 -176.70(18) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop with paratone oil'
_olex2_submission_original_sample_id Pr2NAlMe3
_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 1.706
_oxdiff_exptl_absorpt_empirical_full_min 0.606
