# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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 
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data_pcr_2025_185_twin_a
_audit_block_doi                 10.5517/ccdc.csd.cc2qyrt8
_database_code_depnum_ccdc_archive 'CCDC 2531051'
loop_
_audit_author_name
_audit_author_address
'Paris Reuel'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-02-13 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2026-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H82 Al4 N2 Si2, 1.005(C6 H14)'
_chemical_formula_sum            'C56.03 H96.07 Al4 N2 Si2'
_chemical_formula_weight         961.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        C2/c
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   16.1442(9)
_cell_length_b                   16.3268(10)
_cell_length_c                   22.4903(15)
_cell_angle_alpha                90
_cell_angle_beta                 96.065(4)
_cell_angle_gamma                90
_cell_volume                     5894.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   0.835
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    1.375
_exptl_absorpt_correction_T_max  0.753055
_exptl_absorpt_correction_T_min  0.623312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0950 before and 0.0695 after correction.
 
For component 2:
 wR2(int) was 0.1084 before and 0.0671 after correction.

Final HKLF 4 output contains 23997 reflections, Rint = 0.0968
 (10066 with I > 3sig(I), Rint = 0.0729)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2105
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4.00 3.00 0.00 0.0790
-4.00 -3.00 3.00 0.1770
-3.00 4.00 3.00 0.0520
-2.00 -2.00 -3.00 0.1440
-2.00 -3.00 -1.00 0.1740
-2.00 1.00 -3.00 0.0480
-1.00 -2.00 -3.00 0.1270
-1.00 -4.00 -1.00 0.1660
-1.00 -3.00 2.00 0.1660
1.00 1.00 4.00 0.0190
1.00 2.00 3.00 0.0190
1.00 -2.00 -1.00 0.1130
1.00 -1.00 -4.00 0.0380
2.00 -1.00 1.00 0.0710
2.00 1.00 4.00 0.0280
2.00 2.00 3.00 0.0250
2.00 4.00 -3.00 0.0660
4.00 1.00 -2.00 0.0480

_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.136
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5270
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.449
_diffrn_reflns_theta_min         3.861
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3959
_reflns_number_total             5270
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         5270
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0803
_refine_ls_restrained_S_all      1.078
_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)+(0.0793P)²+36.1505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2232
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58777
 0.41223
2. Rigid body (RIGU) restrains
 C4, C5, C6, C7, C9, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C121(H121), C161(H161)
4.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C8(H8A,H8B), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C13(H13)
4.d Idealised Me refined as rotating group:
 C241(H24A,H24B,H24C), C231(H23A,H23B,H23C), C122(H12A,H12B,H12C), C1(H1A,H1B,
 H1C), C123(H12D,H12E,H12F), C2(H2A,H2B,H2C), C251(H25A,H25B,H25C), C163(H16A,
 H16B,H16C), C3(H3A,H3B,H3C), C211(H21A,H21B,H21C), C162(H16D,H16E,H16F),
 C221(H22A,H22B,H22C), C4(H4A,H4B,H4C), C9(H9A,H9B,H9C)
;
_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
Si1 Si 0.38304(10) 0.15552(11) 0.35924(8) 0.0309(4) Uani 1 1 d . . . . .
Al1 Al 0.48295(10) 0.29557(11) 0.30482(8) 0.0241(4) Uani 1 1 d . . . . .
Al2 Al 0.41524(11) 0.40883(11) 0.23047(8) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.4590(3) 0.2311(3) 0.3677(2) 0.0277(11) Uani 1 1 d . . . . .
C11 C 0.5017(3) 0.2503(3) 0.4257(2) 0.0245(12) Uani 1 1 d . . . . .
C23 C 0.3416(4) 0.5264(4) 0.2393(3) 0.0321(14) Uani 1 1 d . . . . .
C24 C 0.2878(4) 0.4596(4) 0.2496(3) 0.0327(13) Uani 1 1 d . . . . .
C21 C 0.3211(4) 0.4498(4) 0.1529(3) 0.0357(15) Uani 1 1 d . . . . .
C12 C 0.4733(3) 0.3147(4) 0.4607(3) 0.0283(13) Uani 1 1 d . . . . .
C22 C 0.3629(4) 0.5195(4) 0.1792(3) 0.0342(14) Uani 1 1 d . . . . .
C15 C 0.6173(4) 0.2285(4) 0.5009(3) 0.0386(16) Uani 1 1 d . . . . .
H15 H 0.666331 0.199278 0.515078 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2751(4) 0.4123(4) 0.1954(3) 0.0354(15) Uani 1 1 d . . . . .
C121 C 0.3938(4) 0.3611(4) 0.4418(3) 0.0305(13) Uani 1 1 d . . . . .
H121 H 0.376071 0.346873 0.399113 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5908(4) 0.2921(5) 0.5351(3) 0.0440(17) Uani 1 1 d . . . . .
H14 H 0.621530 0.306453 0.571948 0.053 Uiso 1 1 calc R U . . .
C161 C 0.6064(4) 0.1370(4) 0.4109(3) 0.0342(14) Uani 1 1 d . . . . .
H161 H 0.558482 0.117158 0.382776 0.041 Uiso 1 1 calc R U . . .
C241 C 0.2481(4) 0.4437(4) 0.3060(3) 0.0356(15) Uani 1 1 d . . . . .
H24A H 0.239321 0.384758 0.310384 0.053 Uiso 1 1 calc R U . . .
H24B H 0.194467 0.472199 0.304041 0.053 Uiso 1 1 calc R U . . .
H24C H 0.284771 0.463933 0.340422 0.053 Uiso 1 1 calc R U . . .
C231 C 0.3661(5) 0.5926(4) 0.2834(3) 0.0428(17) Uani 1 1 d . . . . .
H23A H 0.377711 0.568659 0.323350 0.064 Uiso 1 1 calc R U . . .
H23B H 0.320508 0.632212 0.283409 0.064 Uiso 1 1 calc R U . . .
H23C H 0.416065 0.620296 0.272328 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5745(4) 0.2061(4) 0.4467(3) 0.0304(13) Uani 1 1 d . . . . .
C13 C 0.5190(4) 0.3344(4) 0.5147(3) 0.0341(14) Uani 1 1 d . . . . .
H13 H 0.500507 0.377816 0.538127 0.041 Uiso 1 1 calc R U . . .
C122 C 0.4049(4) 0.4536(4) 0.4454(3) 0.0408(16) Uani 1 1 d . . . . .
H12A H 0.353229 0.480450 0.428991 0.061 Uiso 1 1 calc R U . . .
H12B H 0.450375 0.469993 0.422322 0.061 Uiso 1 1 calc R U . . .
H12C H 0.418323 0.469866 0.487269 0.061 Uiso 1 1 calc R U . . .
C1 C 0.4004(5) 0.0886(4) 0.2951(3) 0.0433(17) Uani 1 1 d . . . . .
H1A H 0.403098 0.122187 0.259271 0.065 Uiso 1 1 calc R U . . .
H1B H 0.354287 0.049482 0.288180 0.065 Uiso 1 1 calc R U . . .
H1C H 0.452843 0.058676 0.303990 0.065 Uiso 1 1 calc R U . . .
C123 C 0.3239(4) 0.3340(5) 0.4791(3) 0.0466(18) Uani 1 1 d . . . . .
H12D H 0.337608 0.351092 0.520706 0.070 Uiso 1 1 calc R U . . .
H12E H 0.318239 0.274294 0.477238 0.070 Uiso 1 1 calc R U . . .
H12F H 0.271268 0.359468 0.462913 0.070 Uiso 1 1 calc R U . . .
C2 C 0.3825(5) 0.0934(5) 0.4284(3) 0.056(2) Uani 1 1 d . . . . .
H2A H 0.436344 0.065812 0.436953 0.084 Uiso 1 1 calc R U . . .
H2B H 0.338043 0.052416 0.422780 0.084 Uiso 1 1 calc R U . . .
H2C H 0.372860 0.129284 0.461914 0.084 Uiso 1 1 calc R U . . .
C251 C 0.2176(4) 0.3399(5) 0.1862(4) 0.052(2) Uani 1 1 d . . . . .
H25A H 0.205104 0.329291 0.143339 0.078 Uiso 1 1 calc R U . . .
H25B H 0.165749 0.351635 0.203687 0.078 Uiso 1 1 calc R U . . .
H25C H 0.244416 0.291674 0.205735 0.078 Uiso 1 1 calc R U . . .
C163 C 0.6730(4) 0.1678(4) 0.3727(4) 0.0448(18) Uani 1 1 d . . . . .
H16A H 0.650009 0.212118 0.346652 0.067 Uiso 1 1 calc R U . . .
H16B H 0.690806 0.122707 0.348261 0.067 Uiso 1 1 calc R U . . .
H16C H 0.721000 0.188231 0.398884 0.067 Uiso 1 1 calc R U . . .
C3 C 0.2788(4) 0.2027(5) 0.3406(4) 0.0476(18) Uani 1 1 d . . . . .
H3A H 0.265013 0.236495 0.374173 0.071 Uiso 1 1 calc R U . . .
H3B H 0.236898 0.159466 0.332880 0.071 Uiso 1 1 calc R U . . .
H3C H 0.279473 0.236945 0.304866 0.071 Uiso 1 1 calc R U . . .
C211 C 0.3251(5) 0.4212(5) 0.0894(3) 0.053(2) Uani 1 1 d . . . . .
H21A H 0.383397 0.417344 0.081255 0.080 Uiso 1 1 calc R U . . .
H21B H 0.295730 0.460467 0.061673 0.080 Uiso 1 1 calc R U . . .
H21C H 0.298630 0.367310 0.083926 0.080 Uiso 1 1 calc R U . . .
C162 C 0.6386(6) 0.0637(5) 0.4492(4) 0.058(2) Uani 1 1 d . . . . .
H16D H 0.690635 0.078756 0.473109 0.088 Uiso 1 1 calc R U . . .
H16E H 0.648727 0.017502 0.423123 0.088 Uiso 1 1 calc R U . . .
H16F H 0.596950 0.048101 0.475799 0.088 Uiso 1 1 calc R U . . .
C221 C 0.4153(5) 0.5775(5) 0.1485(4) 0.051(2) Uani 1 1 d . . . . .
H22A H 0.440589 0.617446 0.177458 0.077 Uiso 1 1 calc R U . . .
H22B H 0.380513 0.606139 0.116715 0.077 Uiso 1 1 calc R U . . .
H22C H 0.459173 0.547068 0.131150 0.077 Uiso 1 1 calc R U . . .
C4 C 0.448(2) 0.1482(19) 0.6126(15) 0.065(7) Uani 0.503(7) 1 d . . P A -1
H4A H 0.438376 0.188855 0.580559 0.097 Uiso 0.503(7) 1 calc R U P A -1
H4B H 0.397757 0.115153 0.614356 0.097 Uiso 0.503(7) 1 calc R U P A -1
H4C H 0.494479 0.112543 0.604575 0.097 Uiso 0.503(7) 1 calc R U P A -1
C6 C 0.4896(10) 0.1362(10) 0.7281(6) 0.044(3) Uani 0.503(7) 1 d . . P A -1
H6A H 0.439242 0.103326 0.733127 0.052 Uiso 0.503(7) 1 calc R U P A -1
H6B H 0.534060 0.097705 0.719254 0.052 Uiso 0.503(7) 1 calc R U P A -1
C5 C 0.4701(10) 0.1931(10) 0.6739(8) 0.052(4) Uani 0.503(7) 1 d . . P A -1
H5A H 0.518912 0.228887 0.670618 0.063 Uiso 0.503(7) 1 calc R U P A -1
H5B H 0.422710 0.228817 0.681405 0.063 Uiso 0.503(7) 1 calc R U P A -1
C9 C 0.567(3) 0.169(2) 0.8949(15) 0.074(9) Uani 0.503(7) 1 d . . P A -1
H9A H 0.625816 0.180715 0.890144 0.111 Uiso 0.503(7) 1 calc R U P A -1
H9B H 0.564489 0.135718 0.931099 0.111 Uiso 0.503(7) 1 calc R U P A -1
H9C H 0.536981 0.220031 0.898494 0.111 Uiso 0.503(7) 1 calc R U P A -1
C8 C 0.5285(10) 0.1210(9) 0.8406(8) 0.050(4) Uani 0.503(7) 1 d . . P A -1
H8A H 0.473983 0.098345 0.848780 0.060 Uiso 0.503(7) 1 calc R U P A -1
H8B H 0.565173 0.074855 0.831981 0.060 Uiso 0.503(7) 1 calc R U P A -1
C7 C 0.5166(10) 0.1789(11) 0.7862(8) 0.046(4) Uani 0.503(7) 1 d . . P A -1
H7A H 0.474494 0.220737 0.793514 0.055 Uiso 0.503(7) 1 calc R U P A -1
H7B H 0.569816 0.207701 0.782530 0.055 Uiso 0.503(7) 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 N1 1.736(5) . ?
Si1 C1 1.854(7) . ?
Si1 C2 1.857(7) . ?
Si1 C3 1.858(8) . ?
Al1 Al1 2.583(3) 2_655 ?
Al1 Al2 2.651(2) 2_655 ?
Al1 Al2 2.650(2) . ?
Al1 N1 1.836(5) . ?
Al2 Al2 2.785(3) 2_655 ?
Al2 C23 2.277(6) . ?
Al2 C24 2.300(6) . ?
Al2 C21 2.289(6) . ?
Al2 C22 2.258(6) . ?
Al2 C25 2.316(6) . ?
N1 C11 1.444(7) . ?
C11 C12 1.419(8) . ?
C11 C16 1.417(8) . ?
C23 C24 1.429(9) . ?
C23 C22 1.432(8) . ?
C23 C231 1.491(9) . ?
C24 C25 1.439(9) . ?
C24 C241 1.503(8) . ?
C21 C22 1.420(10) . ?
C21 C25 1.408(9) . ?
C21 C211 1.511(9) . ?
C12 C121 1.512(8) . ?
C12 C13 1.389(8) . ?
C22 C221 1.488(9) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(10) . ?
C15 C16 1.384(9) . ?
C25 C251 1.504(10) . ?
C121 H121 1.0000 . ?
C121 C122 1.521(9) . ?
C121 C123 1.541(8) . ?
C14 H14 0.9500 . ?
C14 C13 1.386(9) . ?
C161 H161 1.0000 . ?
C161 C16 1.508(9) . ?
C161 C163 1.529(9) . ?
C161 C162 1.533(9) . ?
C241 H24A 0.9800 . ?
C241 H24B 0.9800 . ?
C241 H24C 0.9800 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C13 H13 0.9500 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C163 H16A 0.9800 . ?
C163 H16B 0.9800 . ?
C163 H16C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.57(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.54(2) . ?
C6 C7 1.51(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.53(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.54(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?

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 Si1 C1 110.0(3) . . ?
N1 Si1 C2 111.2(3) . . ?
N1 Si1 C3 110.0(3) . . ?
C1 Si1 C2 110.1(4) . . ?
C1 Si1 C3 106.0(3) . . ?
C2 Si1 C3 109.3(4) . . ?
Al1 Al1 Al2 60.83(6) 2_655 2_655 ?
Al1 Al1 Al2 60.85(6) 2_655 . ?
Al2 Al1 Al2 63.37(8) . 2_655 ?
N1 Al1 Al1 144.96(16) . 2_655 ?
N1 Al1 Al2 144.88(18) . 2_655 ?
N1 Al1 Al2 141.20(17) . . ?
Al1 Al2 Al1 58.31(8) . 2_655 ?
Al1 Al2 Al2 58.32(6) . 2_655 ?
Al1 Al2 Al2 58.30(6) 2_655 2_655 ?
C23 Al2 Al1 163.71(18) . 2_655 ?
C23 Al2 Al1 135.84(18) . . ?
C23 Al2 Al2 118.49(17) . 2_655 ?
C23 Al2 C24 36.4(2) . . ?
C23 Al2 C21 60.6(2) . . ?
C23 Al2 C25 60.6(2) . . ?
C24 Al2 Al1 154.49(19) . 2_655 ?
C24 Al2 Al1 116.81(18) . . ?
C24 Al2 Al2 144.06(19) . 2_655 ?
C24 Al2 C25 36.3(2) . . ?
C21 Al2 Al1 151.8(2) . . ?
C21 Al2 Al1 111.00(18) . 2_655 ?
C21 Al2 Al2 142.36(19) . 2_655 ?
C21 Al2 C24 60.1(2) . . ?
C21 Al2 C25 35.6(2) . . ?
C22 Al2 Al1 170.8(2) . . ?
C22 Al2 Al1 128.02(18) . 2_655 ?
C22 Al2 Al2 117.62(18) . 2_655 ?
C22 Al2 C23 36.8(2) . . ?
C22 Al2 C24 60.8(2) . . ?
C22 Al2 C21 36.4(3) . . ?
C22 Al2 C25 60.4(2) . . ?
C25 Al2 Al1 123.72(19) . . ?
C25 Al2 Al1 121.96(19) . 2_655 ?
C25 Al2 Al2 177.9(2) . 2_655 ?
Si1 N1 Al1 121.8(3) . . ?
C11 N1 Si1 121.1(4) . . ?
C11 N1 Al1 116.9(4) . . ?
C12 C11 N1 120.7(5) . . ?
C16 C11 N1 119.5(5) . . ?
C16 C11 C12 119.8(5) . . ?
C24 C23 Al2 72.7(3) . . ?
C24 C23 C22 107.6(6) . . ?
C24 C23 C231 124.6(6) . . ?
C22 C23 Al2 70.9(3) . . ?
C22 C23 C231 127.7(6) . . ?
C231 C23 Al2 124.4(4) . . ?
C23 C24 Al2 70.9(3) . . ?
C23 C24 C25 107.8(5) . . ?
C23 C24 C241 126.1(6) . . ?
C25 C24 Al2 72.4(3) . . ?
C25 C24 C241 126.0(6) . . ?
C241 C24 Al2 124.4(4) . . ?
C22 C21 Al2 70.6(3) . . ?
C22 C21 C211 125.2(7) . . ?
C25 C21 Al2 73.3(3) . . ?
C25 C21 C22 109.0(6) . . ?
C25 C21 C211 125.8(7) . . ?
C211 C21 Al2 122.7(4) . . ?
C11 C12 C121 121.9(5) . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 C121 119.1(5) . . ?
C23 C22 Al2 72.3(3) . . ?
C23 C22 C221 126.3(7) . . ?
C21 C22 Al2 73.0(4) . . ?
C21 C22 C23 107.8(6) . . ?
C21 C22 C221 125.8(6) . . ?
C221 C22 Al2 123.1(4) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C16 C15 C14 122.1(6) . . ?
C24 C25 Al2 71.2(3) . . ?
C24 C25 C251 124.6(6) . . ?
C21 C25 Al2 71.1(3) . . ?
C21 C25 C24 107.7(6) . . ?
C21 C25 C251 127.6(6) . . ?
C251 C25 Al2 126.4(5) . . ?
C12 C121 H121 107.6 . . ?
C12 C121 C122 113.0(5) . . ?
C12 C121 C123 110.6(5) . . ?
C122 C121 H121 107.6 . . ?
C122 C121 C123 110.2(5) . . ?
C123 C121 H121 107.6 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.1(6) . . ?
C13 C14 H14 120.4 . . ?
C16 C161 H161 107.2 . . ?
C16 C161 C163 110.8(5) . . ?
C16 C161 C162 113.4(6) . . ?
C163 C161 H161 107.2 . . ?
C163 C161 C162 110.8(6) . . ?
C162 C161 H161 107.2 . . ?
C24 C241 H24A 109.5 . . ?
C24 C241 H24B 109.5 . . ?
C24 C241 H24C 109.5 . . ?
H24A C241 H24B 109.5 . . ?
H24A C241 H24C 109.5 . . ?
H24B C241 H24C 109.5 . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23B 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C11 C16 C161 121.3(5) . . ?
C15 C16 C11 118.6(6) . . ?
C15 C16 C161 120.1(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(6) . . ?
C14 C13 H13 119.3 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25B 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C161 C163 H16A 109.5 . . ?
C161 C163 H16B 109.5 . . ?
C161 C163 H16C 109.5 . . ?
H16A C163 H16B 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C21 C211 H21A 109.5 . . ?
C21 C211 H21B 109.5 . . ?
C21 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
C161 C162 H16E 109.5 . . ?
C161 C162 H16F 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C22 C221 H22A 109.5 . . ?
C22 C221 H22B 109.5 . . ?
C22 C221 H22C 109.5 . . ?
H22A C221 H22B 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H6A C6 H6B 107.5 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C7 C6 C5 115.1(12) . . ?
C4 C5 H5A 108.5 . . ?
C4 C5 H5B 108.5 . . ?
C6 C5 C4 114.9(16) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C9 C8 C7 109.2(18) . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
C6 C7 C8 113.9(11) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?

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
Si1 N1 C11 C12 -94.5(6) . . . . ?
Si1 N1 C11 C16 87.8(6) . . . . ?
Al1 Al1 N1 Si1 -49.6(5) 2_655 . . . ?
Al1 Al1 N1 C11 135.1(4) 2_655 . . . ?
Al1 N1 C11 C12 80.9(6) . . . . ?
Al1 N1 C11 C16 -96.8(6) . . . . ?
Al2 Al1 N1 Si1 65.2(4) . . . . ?
Al2 Al1 N1 Si1 -173.08(16) 2_655 . . . ?
Al2 Al1 N1 C11 -110.1(4) . . . . ?
Al2 Al1 N1 C11 11.6(6) 2_655 . . . ?
Al2 C23 C24 C25 -63.5(4) . . . . ?
Al2 C23 C24 C241 119.2(6) . . . . ?
Al2 C23 C22 C21 64.8(4) . . . . ?
Al2 C23 C22 C221 -118.4(6) . . . . ?
Al2 C24 C25 C21 -62.2(4) . . . . ?
Al2 C24 C25 C251 121.8(6) . . . . ?
Al2 C21 C22 C23 -64.4(4) . . . . ?
Al2 C21 C22 C221 118.9(6) . . . . ?
Al2 C21 C25 C24 62.2(4) . . . . ?
Al2 C21 C25 C251 -121.9(7) . . . . ?
N1 C11 C12 C121 5.2(8) . . . . ?
N1 C11 C12 C13 -176.2(5) . . . . ?
N1 C11 C16 C15 176.3(5) . . . . ?
N1 C11 C16 C161 -2.5(8) . . . . ?
C11 C12 C121 C122 -131.3(6) . . . . ?
C11 C12 C121 C123 104.7(7) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
C23 C24 C25 Al2 62.5(4) . . . . ?
C23 C24 C25 C21 0.3(7) . . . . ?
C23 C24 C25 C251 -175.7(6) . . . . ?
C24 C23 C22 Al2 -63.9(4) . . . . ?
C24 C23 C22 C21 1.0(7) . . . . ?
C24 C23 C22 C221 177.7(6) . . . . ?
C12 C11 C16 C15 -1.4(9) . . . . ?
C12 C11 C16 C161 179.7(5) . . . . ?
C22 C23 C24 Al2 62.7(4) . . . . ?
C22 C23 C24 C25 -0.8(7) . . . . ?
C22 C23 C24 C241 -178.2(6) . . . . ?
C22 C21 C25 Al2 -62.0(4) . . . . ?
C22 C21 C25 C24 0.3(7) . . . . ?
C22 C21 C25 C251 176.1(6) . . . . ?
C15 C14 C13 C12 -0.4(10) . . . . ?
C25 C21 C22 Al2 63.6(4) . . . . ?
C25 C21 C22 C23 -0.8(7) . . . . ?
C25 C21 C22 C221 -177.5(6) . . . . ?
C121 C12 C13 C14 178.0(6) . . . . ?
C14 C15 C16 C11 0.4(10) . . . . ?
C14 C15 C16 C161 179.3(6) . . . . ?
C241 C24 C25 Al2 -120.1(6) . . . . ?
C241 C24 C25 C21 177.7(6) . . . . ?
C241 C24 C25 C251 1.7(10) . . . . ?
C231 C23 C24 Al2 -120.3(6) . . . . ?
C231 C23 C24 C25 176.3(6) . . . . ?
C231 C23 C24 C241 -1.1(10) . . . . ?
C231 C23 C22 Al2 119.2(6) . . . . ?
C231 C23 C22 C21 -176.0(6) . . . . ?
C231 C23 C22 C221 0.7(10) . . . . ?
C16 C11 C12 C121 -177.0(5) . . . . ?
C16 C11 C12 C13 1.5(8) . . . . ?
C16 C15 C14 C13 0.4(11) . . . . ?
C13 C12 C121 C122 50.2(8) . . . . ?
C13 C12 C121 C123 -73.8(7) . . . . ?
C1 Si1 N1 Al1 51.0(4) . . . . ?
C1 Si1 N1 C11 -133.8(5) . . . . ?
C2 Si1 N1 Al1 173.3(4) . . . . ?
C2 Si1 N1 C11 -11.5(6) . . . . ?
C163 C161 C16 C11 94.9(7) . . . . ?
C163 C161 C16 C15 -83.9(7) . . . . ?
C3 Si1 N1 Al1 -65.4(4) . . . . ?
C3 Si1 N1 C11 109.8(5) . . . . ?
C211 C21 C22 Al2 -116.9(6) . . . . ?
C211 C21 C22 C23 178.7(6) . . . . ?
C211 C21 C22 C221 2.0(10) . . . . ?
C211 C21 C25 Al2 118.5(6) . . . . ?
C211 C21 C25 C24 -179.2(6) . . . . ?
C211 C21 C25 C251 -3.4(10) . . . . ?
C162 C161 C16 C11 -139.8(6) . . . . ?
C162 C161 C16 C15 41.4(9) . . . . ?
C5 C6 C7 C8 175.1(14) . . . . ?
C9 C8 C7 C6 172(2) . . . . ?
C7 C6 C5 C4 175.8(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58777
2 0.41223

# start Validation Reply Form
_vrf_PLAT029_pcr_2025_185_twin_a 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.952 Why?  
RESPONSE: High--two-theta data exhibited a significantly lower 
signal-to-noise ratio and were removed from the dataset through iterative refinement.
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_trip_pcr_2025_171_a
_audit_block_doi                 10.5517/ccdc.csd.cc2qyrwb
_database_code_depnum_ccdc_archive 'CCDC 2531053'
loop_
_audit_author_name
_audit_author_address
'Paris Reuel'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-02-13 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2026-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H94 Li2 N4 O'
_chemical_formula_sum            'C62 H94 Li2 N4 O'
_chemical_formula_weight         925.29
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8117(6)
_cell_length_b                   14.0773(8)
_cell_length_c                   19.9743(11)
_cell_angle_alpha                74.173(3)
_cell_angle_beta                 86.035(3)
_cell_angle_gamma                86.570(4)
_cell_volume                     2915.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7651
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      68.33
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6155
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1067 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.8173.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.341
_exptl_crystal_size_min          0.293
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24662
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.608
_diffrn_reflns_theta_min         3.266
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7083
_reflns_number_total             10348
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         10348
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0938
_refine_ls_restrained_S_all      1.039
_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)+(0.1046P)²+5.4440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2276
_refine_ls_wR_factor_ref         0.2717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C161-C163 \\sim C161-C164
 with sigma of 0.02
2. Others
 Sof(H16A)=Sof(C164)=Sof(H16H)=Sof(H16I)=Sof(H16J)=1-FVAR(1)
 Sof(H161)=Sof(C163)=Sof(H16E)=Sof(H16F)=Sof(H16G)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C121(H121), C361(H361), C221(H221), C461(H461), C161(H161), C161(H16A),
 C421(H421), C261(H261), C321(H321)
3.b Secondary CH2 refined with riding coordinates:
 C112(H11A,H11B), C212(H21A,H21B), C113(H11C,H11D), C114(H11E,H11F), C4(H4A,
 H4B), C213(H21C,H21D), C1(H1A,H1B), C3(H3A,H3B), C214(H21E,H21F), C2(H2A,H2B)
3.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C45(H45), C44(H44), C15(H15), C43(H43), C35(H35), C14(H14),
 C23(H23), C33(H33), C24(H24), C25(H25), C34(H34)
3.d Idealised Me refined as rotating group:
 C462(H46A,H46B,H46C), C423(H42A,H42B,H42C), C362(H36A,H36B,H36C), C223(H22A,
 H22B,H22C), C115(H11G,H11H,H11I), C122(H12A,H12B,H12C), C463(H46D,H46E,H46F),
 C123(H12D,H12E,H12F), C262(H26A,H26B,H26C), C363(H36D,H36E,H36F), C222(H22D,
 H22E,H22F), C263(H26D,H26E,H26F), C422(H42D,H42E,H42F), C162(H16B,H16C,H16D),
 C322(H32A,H32B,H32C), C323(H32D,H32E,H32F), C215(H21G,H21H,H21I), C163(H16E,
 H16F,H16G), C164(H16H,H16I,H16J)
;
_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
O1 O 0.9412(2) 0.1391(2) 0.74806(14) 0.0518(7) Uani 1 1 d . . . . .
N4 N 0.7482(3) 0.2959(2) 0.80933(15) 0.0394(7) Uani 1 1 d . . . . .
N3 N 0.7066(3) 0.4553(2) 0.73985(15) 0.0392(7) Uani 1 1 d . . . . .
N2 N 0.6296(3) 0.7028(2) 0.76903(15) 0.0417(7) Uani 1 1 d . . . . .
N1 N 0.5913(3) 0.7174(2) 0.65638(16) 0.0421(7) Uani 1 1 d . . . . .
C211 C 0.7053(3) 0.3881(3) 0.80191(18) 0.0378(8) Uani 1 1 d . . . . .
C41 C 0.7472(3) 0.2248(3) 0.87561(19) 0.0407(8) Uani 1 1 d . . . . .
C12 C 0.6474(3) 0.7724(3) 0.53152(19) 0.0408(8) Uani 1 1 d . . . . .
C111 C 0.6151(3) 0.7618(3) 0.70520(19) 0.0387(8) Uani 1 1 d . . . . .
C46 C 0.6606(3) 0.1496(3) 0.89080(19) 0.0407(8) Uani 1 1 d . . . . .
C31 C 0.7500(3) 0.4168(3) 0.68351(19) 0.0405(8) Uani 1 1 d . . . . .
C11 C 0.5626(3) 0.7737(3) 0.58857(19) 0.0399(8) Uani 1 1 d . . . . .
C21 C 0.6522(3) 0.7405(3) 0.82541(19) 0.0428(8) Uani 1 1 d . . . . .
C112 C 0.6343(3) 0.8725(3) 0.6878(2) 0.0429(8) Uani 1 1 d . . . . .
H11A H 0.639856 0.891909 0.731477 0.051 Uiso 1 1 calc R U . . .
H11B H 0.561975 0.909091 0.663513 0.051 Uiso 1 1 calc R U . . .
C42 C 0.8411(4) 0.2210(3) 0.92233(19) 0.0439(8) Uani 1 1 d . . . . .
C13 C 0.6179(4) 0.8273(3) 0.4647(2) 0.0466(9) Uani 1 1 d . . . . .
H13 H 0.675849 0.828311 0.426544 0.056 Uiso 1 1 calc R U . . .
C212 C 0.6457(3) 0.4235(3) 0.86196(19) 0.0433(8) Uani 1 1 d . . . . .
H21A H 0.666155 0.493141 0.855607 0.052 Uiso 1 1 calc R U . . .
H21B H 0.680574 0.383545 0.905901 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5524(4) 0.7689(3) 0.86576(19) 0.0431(8) Uani 1 1 d . . . . .
C121 C 0.7696(4) 0.7137(3) 0.5416(2) 0.0480(9) Uani 1 1 d . . . . .
H121 H 0.780552 0.689950 0.592845 0.058 Uiso 1 1 calc R U . . .
C16 C 0.4467(3) 0.8247(3) 0.5755(2) 0.0442(9) Uani 1 1 d . . . . .
C361 C 0.5255(4) 0.3857(3) 0.6680(2) 0.0458(9) Uani 1 1 d . . . . .
H361 H 0.516572 0.385969 0.718124 0.055 Uiso 1 1 calc R U . . .
C32 C 0.8774(4) 0.4136(3) 0.6630(2) 0.0458(9) Uani 1 1 d . . . . .
C221 C 0.4206(4) 0.7640(3) 0.8479(2) 0.0472(9) Uani 1 1 d . . . . .
H221 H 0.421157 0.722264 0.814622 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6635(3) 0.3799(3) 0.64770(19) 0.0427(8) Uani 1 1 d . . . . .
C461 C 0.5608(3) 0.1501(3) 0.8401(2) 0.0450(9) Uani 1 1 d . . . . .
H461 H 0.553877 0.218011 0.807608 0.054 Uiso 1 1 calc R U . . .
C26 C 0.7756(4) 0.7436(3) 0.8445(2) 0.0453(9) Uani 1 1 d . . . . .
C161 C 0.3468(4) 0.8157(3) 0.6343(2) 0.0488(9) Uani 1 1 d D . . . .
H161 H 0.378297 0.788703 0.682014 0.059 Uiso 0.29(3) 1 calc R U P A 1
H16A H 0.393473 0.813320 0.676294 0.059 Uiso 0.71(3) 1 calc R U P A 2
C113 C 0.7534(3) 0.9009(3) 0.6411(2) 0.0457(9) Uani 1 1 d . . . . .
H11C H 0.821699 0.853150 0.659983 0.055 Uiso 1 1 calc R U . . .
H11D H 0.739834 0.895636 0.593770 0.055 Uiso 1 1 calc R U . . .
C421 C 0.9391(4) 0.2988(3) 0.9082(2) 0.0495(9) Uani 1 1 d . . . . .
H421 H 0.918506 0.350664 0.864639 0.059 Uiso 1 1 calc R U . . .
C114 C 0.7923(4) 1.0046(3) 0.6359(2) 0.0457(9) Uani 1 1 d . . . . .
H11E H 0.818477 1.007372 0.681843 0.055 Uiso 1 1 calc R U . . .
H11F H 0.720426 1.051643 0.623541 0.055 Uiso 1 1 calc R U . . .
C45 C 0.6706(4) 0.0717(3) 0.9507(2) 0.0469(9) Uani 1 1 d . . . . .
H45 H 0.612157 0.021219 0.961111 0.056 Uiso 1 1 calc R U . . .
C44 C 0.7648(4) 0.0666(3) 0.9957(2) 0.0508(10) Uani 1 1 d . . . . .
H44 H 0.771807 0.012361 1.035938 0.061 Uiso 1 1 calc R U . . .
C261 C 0.8853(4) 0.7068(3) 0.8052(2) 0.0486(9) Uani 1 1 d . . . . .
H261 H 0.855199 0.698081 0.761134 0.058 Uiso 1 1 calc R U . . .
C15 C 0.4221(4) 0.8780(3) 0.5080(2) 0.0523(10) Uani 1 1 d . . . . .
H15 H 0.345019 0.914115 0.499572 0.063 Uiso 1 1 calc R U . . .
C43 C 0.8480(4) 0.1410(3) 0.9814(2) 0.0503(10) Uani 1 1 d . . . . .
H43 H 0.911668 0.137694 1.012573 0.060 Uiso 1 1 calc R U . . .
C35 C 0.7057(4) 0.3403(3) 0.5932(2) 0.0509(10) Uani 1 1 d . . . . .
H35 H 0.647960 0.314861 0.569551 0.061 Uiso 1 1 calc R U . . .
C4 C 0.9434(4) 0.0573(3) 0.8102(2) 0.0512(10) Uani 1 1 d . . . . .
H4A H 0.898576 0.001465 0.803702 0.061 Uiso 1 1 calc R U . . .
H4B H 0.903189 0.077650 0.850455 0.061 Uiso 1 1 calc R U . . .
C14 C 0.5067(4) 0.8798(3) 0.4531(2) 0.0517(10) Uani 1 1 d . . . . .
H14 H 0.488291 0.917126 0.407347 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5769(4) 0.8040(3) 0.9221(2) 0.0518(10) Uani 1 1 d . . . . .
H23 H 0.509797 0.824131 0.949122 0.062 Uiso 1 1 calc R U . . .
C321 C 0.9710(4) 0.4546(3) 0.7002(2) 0.0509(10) Uani 1 1 d . . . . .
H321 H 0.934080 0.451907 0.747972 0.061 Uiso 1 1 calc R U . . .
C33 C 0.9152(4) 0.3748(3) 0.6071(2) 0.0534(10) Uani 1 1 d . . . . .
H33 H 1.000576 0.374180 0.592368 0.064 Uiso 1 1 calc R U . . .
C24 C 0.6980(4) 0.8099(3) 0.9395(2) 0.0536(10) Uani 1 1 d . . . . .
H24 H 0.713410 0.834629 0.977829 0.064 Uiso 1 1 calc R U . . .
C25 C 0.7952(4) 0.7800(3) 0.9011(2) 0.0537(10) Uani 1 1 d . . . . .
H25 H 0.877743 0.784063 0.913275 0.064 Uiso 1 1 calc R U . . .
C462 C 0.6001(4) 0.0779(3) 0.7967(2) 0.0526(10) Uani 1 1 d . . . . .
H46A H 0.612650 0.011350 0.827702 0.079 Uiso 1 1 calc R U . . .
H46B H 0.677623 0.098574 0.769604 0.079 Uiso 1 1 calc R U . . .
H46C H 0.535075 0.077596 0.764887 0.079 Uiso 1 1 calc R U . . .
C34 C 0.8315(4) 0.3375(3) 0.5729(2) 0.0559(10) Uani 1 1 d . . . . .
H34 H 0.859364 0.309994 0.535753 0.067 Uiso 1 1 calc R U . . .
C423 C 0.9412(4) 0.3492(3) 0.9668(2) 0.0549(10) Uani 1 1 d . . . . .
H42A H 0.961063 0.299829 1.010178 0.082 Uiso 1 1 calc R U . . .
H42B H 0.859594 0.380943 0.972902 0.082 Uiso 1 1 calc R U . . .
H42C H 1.004221 0.399223 0.954818 0.082 Uiso 1 1 calc R U . . .
C213 C 0.5044(4) 0.4160(3) 0.8679(2) 0.0506(10) Uani 1 1 d . . . . .
H21C H 0.469529 0.457351 0.824324 0.061 Uiso 1 1 calc R U . . .
H21D H 0.484137 0.346676 0.872790 0.061 Uiso 1 1 calc R U . . .
C362 C 0.4544(4) 0.2990(3) 0.6601(2) 0.0548(10) Uani 1 1 d . . . . .
H36A H 0.453729 0.301354 0.610654 0.082 Uiso 1 1 calc R U . . .
H36B H 0.368974 0.303297 0.679240 0.082 Uiso 1 1 calc R U . . .
H36C H 0.495077 0.236662 0.685417 0.082 Uiso 1 1 calc R U . . .
C1 C 1.0521(4) 0.1250(4) 0.7070(2) 0.0568(11) Uani 1 1 d . . . . .
H1A H 1.075182 0.188089 0.673298 0.068 Uiso 1 1 calc R U . . .
H1B H 1.039898 0.075993 0.680928 0.068 Uiso 1 1 calc R U . . .
C223 C 0.3646(4) 0.8664(3) 0.8116(2) 0.0545(10) Uani 1 1 d . . . . .
H22A H 0.360979 0.908656 0.843431 0.082 Uiso 1 1 calc R U . . .
H22B H 0.280683 0.859703 0.798273 0.082 Uiso 1 1 calc R U . . .
H22C H 0.416510 0.896295 0.769761 0.082 Uiso 1 1 calc R U . . .
C115 C 0.8991(4) 1.0355(3) 0.5812(2) 0.0567(11) Uani 1 1 d . . . . .
H11G H 0.874440 1.030602 0.535945 0.085 Uiso 1 1 calc R U . . .
H11H H 0.972291 0.991813 0.595003 0.085 Uiso 1 1 calc R U . . .
H11I H 0.918818 1.103827 0.577464 0.085 Uiso 1 1 calc R U . . .
C122 C 0.7659(4) 0.6228(3) 0.5143(2) 0.0576(11) Uani 1 1 d . . . . .
H12A H 0.696952 0.582424 0.538272 0.086 Uiso 1 1 calc R U . . .
H12B H 0.844198 0.583831 0.523010 0.086 Uiso 1 1 calc R U . . .
H12C H 0.754167 0.643639 0.464095 0.086 Uiso 1 1 calc R U . . .
C463 C 0.4330(4) 0.1253(4) 0.8771(2) 0.0580(11) Uani 1 1 d . . . . .
H46D H 0.370325 0.135925 0.842310 0.087 Uiso 1 1 calc R U . . .
H46E H 0.412333 0.168169 0.907918 0.087 Uiso 1 1 calc R U . . .
H46F H 0.434712 0.056080 0.904644 0.087 Uiso 1 1 calc R U . . .
C123 C 0.8817(4) 0.7737(4) 0.5085(2) 0.0590(11) Uani 1 1 d . . . . .
H12D H 0.877638 0.792896 0.457657 0.088 Uiso 1 1 calc R U . . .
H12E H 0.957971 0.733613 0.521457 0.088 Uiso 1 1 calc R U . . .
H12F H 0.881428 0.833145 0.525048 0.088 Uiso 1 1 calc R U . . .
C262 C 0.9335(4) 0.6054(3) 0.8486(2) 0.0600(11) Uani 1 1 d . . . . .
H26A H 0.960837 0.611458 0.892975 0.090 Uiso 1 1 calc R U . . .
H26B H 1.003578 0.581498 0.822878 0.090 Uiso 1 1 calc R U . . .
H26C H 0.866979 0.558469 0.857641 0.090 Uiso 1 1 calc R U . . .
C3 C 1.0795(4) 0.0266(3) 0.8229(3) 0.0630(12) Uani 1 1 d . . . . .
H3A H 1.094606 -0.044898 0.827565 0.076 Uiso 1 1 calc R U . . .
H3B H 1.104264 0.041334 0.865694 0.076 Uiso 1 1 calc R U . . .
C363 C 0.4664(4) 0.4826(3) 0.6250(3) 0.0597(11) Uani 1 1 d . . . . .
H36D H 0.507774 0.538428 0.632813 0.090 Uiso 1 1 calc R U . . .
H36E H 0.378085 0.486629 0.639175 0.090 Uiso 1 1 calc R U . . .
H36F H 0.475574 0.484871 0.575434 0.090 Uiso 1 1 calc R U . . .
C214 C 0.4445(4) 0.4481(4) 0.9280(2) 0.0611(11) Uani 1 1 d . . . . .
H21E H 0.469824 0.515731 0.924747 0.073 Uiso 1 1 calc R U . . .
H21F H 0.475510 0.403839 0.971683 0.073 Uiso 1 1 calc R U . . .
C222 C 0.3332(4) 0.7172(3) 0.9113(2) 0.0606(11) Uani 1 1 d . . . . .
H22D H 0.367946 0.652067 0.935836 0.091 Uiso 1 1 calc R U . . .
H22E H 0.251535 0.709896 0.895303 0.091 Uiso 1 1 calc R U . . .
H22F H 0.324809 0.759805 0.942919 0.091 Uiso 1 1 calc R U . . .
C2 C 1.1508(4) 0.0881(4) 0.7586(3) 0.0669(13) Uani 1 1 d . . . . .
H2A H 1.190120 0.143753 0.769076 0.080 Uiso 1 1 calc R U . . .
H2B H 1.215657 0.047057 0.740836 0.080 Uiso 1 1 calc R U . . .
C263 C 0.9898(4) 0.7790(4) 0.7856(3) 0.0674(13) Uani 1 1 d . . . . .
H26D H 0.956147 0.844696 0.761432 0.101 Uiso 1 1 calc R U . . .
H26E H 1.052434 0.756377 0.754918 0.101 Uiso 1 1 calc R U . . .
H26F H 1.027970 0.782528 0.827945 0.101 Uiso 1 1 calc R U . . .
C422 C 1.0680(4) 0.2530(4) 0.8955(3) 0.0698(14) Uani 1 1 d . . . . .
H42D H 1.129099 0.304446 0.884359 0.105 Uiso 1 1 calc R U . . .
H42E H 1.066516 0.223442 0.856425 0.105 Uiso 1 1 calc R U . . .
H42F H 1.090561 0.201824 0.937475 0.105 Uiso 1 1 calc R U . . .
C162 C 0.2580(5) 0.9054(4) 0.6270(3) 0.0740(15) Uani 1 1 d . . . . .
H16B H 0.305184 0.964201 0.622838 0.111 Uiso 1 1 calc R U . . .
H16C H 0.200384 0.895067 0.668206 0.111 Uiso 1 1 calc R U . . .
H16D H 0.211021 0.914678 0.585281 0.111 Uiso 1 1 calc R U . . .
C322 C 0.9940(5) 0.5619(4) 0.6636(3) 0.0772(15) Uani 1 1 d . . . . .
H32A H 1.052879 0.586838 0.689224 0.116 Uiso 1 1 calc R U . . .
H32B H 0.915569 0.600940 0.661808 0.116 Uiso 1 1 calc R U . . .
H32C H 1.028460 0.567262 0.616092 0.116 Uiso 1 1 calc R U . . .
C323 C 1.0937(5) 0.3950(4) 0.7087(3) 0.0811(16) Uani 1 1 d . . . . .
H32D H 1.136036 0.401354 0.662777 0.122 Uiso 1 1 calc R U . . .
H32E H 1.078067 0.325327 0.730981 0.122 Uiso 1 1 calc R U . . .
H32F H 1.146017 0.419954 0.737728 0.122 Uiso 1 1 calc R U . . .
C215 C 0.3035(4) 0.4477(4) 0.9322(3) 0.0788(15) Uani 1 1 d . . . . .
H21G H 0.271898 0.489088 0.888357 0.118 Uiso 1 1 calc R U . . .
H21H H 0.270415 0.473979 0.970770 0.118 Uiso 1 1 calc R U . . .
H21I H 0.277270 0.379949 0.940002 0.118 Uiso 1 1 calc R U . . .
C163 C 0.2471(19) 0.752(2) 0.6161(16) 0.060(7) Uani 0.29(3) 1 d D . P A 1
H16E H 0.214907 0.785668 0.570670 0.090 Uiso 0.29(3) 1 calc R U P A 1
H16F H 0.178822 0.741746 0.651898 0.090 Uiso 0.29(3) 1 calc R U P A 1
H16G H 0.285154 0.687321 0.614318 0.090 Uiso 0.29(3) 1 calc R U P A 1
Li1 Li 0.6393(6) 0.5907(5) 0.7260(3) 0.0468(15) Uani 1 1 d . . . . .
Li2 Li 0.8240(6) 0.2488(5) 0.7325(3) 0.0479(15) Uani 1 1 d . . . . .
C164 C 0.2863(14) 0.7142(10) 0.6518(11) 0.082(5) Uani 0.71(3) 1 d D . P A 2
H16H H 0.237965 0.710783 0.612831 0.123 Uiso 0.71(3) 1 calc R U P A 2
H16I H 0.231365 0.706244 0.693926 0.123 Uiso 0.71(3) 1 calc R U P A 2
H16J H 0.351181 0.661292 0.659708 0.123 Uiso 0.71(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C4 1.445(5) . ?
O1 C1 1.441(5) . ?
O1 Li2 1.910(7) . ?
N4 C211 1.324(5) . ?
N4 C41 1.425(5) . ?
N4 Li2 1.946(7) . ?
N3 C211 1.338(5) . ?
N3 C31 1.418(4) . ?
N3 Li1 1.953(7) . ?
N2 C111 1.332(5) . ?
N2 C21 1.410(5) . ?
N2 Li1 1.987(7) . ?
N1 C111 1.339(4) . ?
N1 C11 1.415(5) . ?
N1 Li1 2.006(7) . ?
C211 C212 1.511(5) . ?
C41 C46 1.411(5) . ?
C41 C42 1.415(5) . ?
C12 C11 1.416(5) . ?
C12 C13 1.395(5) . ?
C12 C121 1.511(5) . ?
C111 C112 1.525(5) . ?
C111 Li1 2.332(7) . ?
C46 C461 1.529(5) . ?
C46 C45 1.391(5) . ?
C31 C32 1.412(5) . ?
C31 C36 1.417(5) . ?
C31 Li2 2.410(7) . ?
C11 C16 1.411(5) . ?
C21 C22 1.407(5) . ?
C21 C26 1.419(5) . ?
C112 H11A 0.9900 . ?
C112 H11B 0.9900 . ?
C112 C113 1.542(5) . ?
C42 C421 1.527(5) . ?
C42 C43 1.394(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(6) . ?
C212 H21A 0.9900 . ?
C212 H21B 0.9900 . ?
C212 C213 1.532(5) . ?
C22 C221 1.502(5) . ?
C22 C23 1.393(5) . ?
C121 H121 1.0000 . ?
C121 C122 1.526(6) . ?
C121 C123 1.525(6) . ?
C16 C161 1.523(5) . ?
C16 C15 1.388(6) . ?
C361 H361 1.0000 . ?
C361 C36 1.522(5) . ?
C361 C362 1.529(5) . ?
C361 C363 1.530(6) . ?
C32 C321 1.523(6) . ?
C32 C33 1.397(6) . ?
C32 Li2 2.436(8) . ?
C221 H221 1.0000 . ?
C221 C223 1.535(6) . ?
C221 C222 1.543(6) . ?
C36 C35 1.391(5) . ?
C36 Li2 2.757(8) . ?
C461 H461 1.0000 . ?
C461 C462 1.531(6) . ?
C461 C463 1.534(5) . ?
C26 C261 1.520(5) . ?
C26 C25 1.395(5) . ?
C161 H161 1.0000 . ?
C161 H16A 1.0000 . ?
C161 C162 1.521(6) . ?
C161 C163 1.568(14) . ?
C161 C164 1.549(9) . ?
C113 H11C 0.9900 . ?
C113 H11D 0.9900 . ?
C113 C114 1.517(5) . ?
C421 H421 1.0000 . ?
C421 C423 1.528(6) . ?
C421 C422 1.534(6) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C115 1.531(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.379(6) . ?
C261 H261 1.0000 . ?
C261 C262 1.536(6) . ?
C261 C263 1.524(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.375(6) . ?
C43 H43 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.394(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.526(6) . ?
C14 H14 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.391(6) . ?
C321 H321 1.0000 . ?
C321 C322 1.515(6) . ?
C321 C323 1.521(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.373(6) . ?
C25 H25 0.9500 . ?
C462 H46A 0.9800 . ?
C462 H46B 0.9800 . ?
C462 H46C 0.9800 . ?
C34 H34 0.9500 . ?
C423 H42A 0.9800 . ?
C423 H42B 0.9800 . ?
C423 H42C 0.9800 . ?
C213 H21C 0.9900 . ?
C213 H21D 0.9900 . ?
C213 C214 1.490(6) . ?
C362 H36A 0.9800 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(6) . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C463 H46D 0.9800 . ?
C463 H46E 0.9800 . ?
C463 H46F 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.527(7) . ?
C363 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C214 H21E 0.9900 . ?
C214 H21F 0.9900 . ?
C214 C215 1.522(6) . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C162 H16D 0.9800 . ?
C322 H32A 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C215 H21G 0.9800 . ?
C215 H21H 0.9800 . ?
C215 H21I 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C164 H16H 0.9800 . ?
C164 H16I 0.9800 . ?
C164 H16J 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
C4 O1 Li2 125.3(3) . . ?
C1 O1 C4 105.4(3) . . ?
C1 O1 Li2 128.9(3) . . ?
C211 N4 C41 121.9(3) . . ?
C211 N4 Li2 123.1(3) . . ?
C41 N4 Li2 114.9(3) . . ?
C211 N3 C31 113.9(3) . . ?
C211 N3 Li1 123.5(3) . . ?
C31 N3 Li1 122.4(3) . . ?
C111 N2 C21 121.8(3) . . ?
C111 N2 Li1 86.9(3) . . ?
C21 N2 Li1 149.5(3) . . ?
C111 N1 C11 120.8(3) . . ?
C111 N1 Li1 86.0(3) . . ?
C11 N1 Li1 152.6(3) . . ?
N4 C211 N3 122.1(3) . . ?
N4 C211 C212 122.5(3) . . ?
N3 C211 C212 115.3(3) . . ?
C46 C41 N4 119.1(3) . . ?
C46 C41 C42 119.5(3) . . ?
C42 C41 N4 120.9(3) . . ?
C11 C12 C121 121.4(3) . . ?
C13 C12 C11 119.2(3) . . ?
C13 C12 C121 119.4(3) . . ?
N2 C111 N1 116.2(3) . . ?
N2 C111 C112 121.6(3) . . ?
N2 C111 Li1 58.3(2) . . ?
N1 C111 C112 122.0(3) . . ?
N1 C111 Li1 59.1(3) . . ?
C112 C111 Li1 165.6(3) . . ?
C41 C46 C461 120.6(3) . . ?
C45 C46 C41 119.5(3) . . ?
C45 C46 C461 119.8(3) . . ?
N3 C31 Li2 107.3(3) . . ?
C32 C31 N3 121.3(3) . . ?
C32 C31 C36 119.6(3) . . ?
C32 C31 Li2 74.1(3) . . ?
C36 C31 N3 119.1(3) . . ?
C36 C31 Li2 88.2(3) . . ?
N1 C11 C12 119.6(3) . . ?
C16 C11 N1 121.3(3) . . ?
C16 C11 C12 118.9(3) . . ?
N2 C21 C26 120.0(3) . . ?
C22 C21 N2 120.2(3) . . ?
C22 C21 C26 119.7(3) . . ?
C111 C112 H11A 109.3 . . ?
C111 C112 H11B 109.3 . . ?
C111 C112 C113 111.5(3) . . ?
H11A C112 H11B 108.0 . . ?
C113 C112 H11A 109.3 . . ?
C113 C112 H11B 109.3 . . ?
C41 C42 C421 122.1(3) . . ?
C43 C42 C41 118.9(4) . . ?
C43 C42 C421 118.9(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(4) . . ?
C14 C13 H13 119.4 . . ?
C211 C212 H21A 109.1 . . ?
C211 C212 H21B 109.1 . . ?
C211 C212 C213 112.4(3) . . ?
H21A C212 H21B 107.9 . . ?
C213 C212 H21A 109.1 . . ?
C213 C212 H21B 109.1 . . ?
C21 C22 C221 120.9(3) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 C221 119.9(3) . . ?
C12 C121 H121 107.4 . . ?
C12 C121 C122 110.3(3) . . ?
C12 C121 C123 113.8(3) . . ?
C122 C121 H121 107.4 . . ?
C123 C121 H121 107.4 . . ?
C123 C121 C122 110.2(3) . . ?
C11 C16 C161 120.1(3) . . ?
C15 C16 C11 119.4(4) . . ?
C15 C16 C161 120.4(3) . . ?
C36 C361 H361 107.8 . . ?
C36 C361 C362 113.9(3) . . ?
C36 C361 C363 109.9(3) . . ?
C362 C361 H361 107.8 . . ?
C362 C361 C363 109.4(3) . . ?
C363 C361 H361 107.8 . . ?
C31 C32 C321 120.0(3) . . ?
C31 C32 Li2 72.0(3) . . ?
C321 C32 Li2 109.5(3) . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 C321 121.0(4) . . ?
C33 C32 Li2 89.5(3) . . ?
C22 C221 H221 107.6 . . ?
C22 C221 C223 111.9(3) . . ?
C22 C221 C222 113.9(3) . . ?
C223 C221 H221 107.6 . . ?
C223 C221 C222 108.0(3) . . ?
C222 C221 H221 107.6 . . ?
C31 C36 C361 120.0(3) . . ?
C31 C36 Li2 60.9(2) . . ?
C361 C36 Li2 121.2(3) . . ?
C35 C36 C31 119.4(4) . . ?
C35 C36 C361 120.6(3) . . ?
C35 C36 Li2 88.7(3) . . ?
C46 C461 H461 108.0 . . ?
C46 C461 C462 109.8(3) . . ?
C46 C461 C463 112.6(3) . . ?
C462 C461 H461 108.0 . . ?
C462 C461 C463 110.3(3) . . ?
C463 C461 H461 108.0 . . ?
C21 C26 C261 121.2(3) . . ?
C25 C26 C21 118.9(4) . . ?
C25 C26 C261 119.9(4) . . ?
C16 C161 H161 114.1 . . ?
C16 C161 H16A 104.5 . . ?
C16 C161 C163 104.1(8) . . ?
C16 C161 C164 111.0(5) . . ?
C162 C161 C16 114.9(4) . . ?
C162 C161 H161 114.1 . . ?
C162 C161 H16A 104.5 . . ?
C162 C161 C163 93.2(12) . . ?
C162 C161 C164 116.0(7) . . ?
C163 C161 H161 114.1 . . ?
C164 C161 H16A 104.5 . . ?
C112 C113 H11C 108.9 . . ?
C112 C113 H11D 108.9 . . ?
H11C C113 H11D 107.7 . . ?
C114 C113 C112 113.3(3) . . ?
C114 C113 H11C 108.9 . . ?
C114 C113 H11D 108.9 . . ?
C42 C421 H421 107.8 . . ?
C42 C421 C423 112.6(3) . . ?
C42 C421 C422 110.5(4) . . ?
C423 C421 H421 107.8 . . ?
C423 C421 C422 110.2(3) . . ?
C422 C421 H421 107.8 . . ?
C113 C114 H11E 109.3 . . ?
C113 C114 H11F 109.3 . . ?
C113 C114 C115 111.7(3) . . ?
H11E C114 H11F 107.9 . . ?
C115 C114 H11E 109.3 . . ?
C115 C114 H11F 109.3 . . ?
C46 C45 H45 119.5 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 H45 119.5 . . ?
C45 C44 H44 120.3 . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.3 . . ?
C26 C261 H261 107.9 . . ?
C26 C261 C262 109.7(3) . . ?
C26 C261 C263 112.9(3) . . ?
C262 C261 H261 107.9 . . ?
C263 C261 H261 107.9 . . ?
C263 C261 C262 110.5(4) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.3 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 121.6(4) . . ?
C44 C43 H43 119.2 . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 121.0(4) . . ?
C34 C35 H35 119.5 . . ?
O1 C4 H4A 110.3 . . ?
O1 C4 H4B 110.3 . . ?
O1 C4 C3 107.1(3) . . ?
H4A C4 H4B 108.6 . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C32 C321 H321 107.5 . . ?
C322 C321 C32 111.2(3) . . ?
C322 C321 H321 107.5 . . ?
C322 C321 C323 109.8(4) . . ?
C323 C321 C32 113.3(4) . . ?
C323 C321 H321 107.5 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C26 C25 H25 119.2 . . ?
C24 C25 C26 121.5(4) . . ?
C24 C25 H25 119.2 . . ?
C461 C462 H46A 109.5 . . ?
C461 C462 H46B 109.5 . . ?
C461 C462 H46C 109.5 . . ?
H46A C462 H46B 109.5 . . ?
H46A C462 H46C 109.5 . . ?
H46B C462 H46C 109.5 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.5(4) . . ?
C33 C34 H34 120.3 . . ?
C421 C423 H42A 109.5 . . ?
C421 C423 H42B 109.5 . . ?
C421 C423 H42C 109.5 . . ?
H42A C423 H42B 109.5 . . ?
H42A C423 H42C 109.5 . . ?
H42B C423 H42C 109.5 . . ?
C212 C213 H21C 109.0 . . ?
C212 C213 H21D 109.0 . . ?
H21C C213 H21D 107.8 . . ?
C214 C213 C212 113.0(3) . . ?
C214 C213 H21C 109.0 . . ?
C214 C213 H21D 109.0 . . ?
C361 C362 H36A 109.5 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
H36A C362 H36B 109.5 . . ?
H36A C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
O1 C1 H1A 110.7 . . ?
O1 C1 H1B 110.7 . . ?
O1 C1 C2 105.3(3) . . ?
H1A C1 H1B 108.8 . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
C221 C223 H22A 109.5 . . ?
C221 C223 H22B 109.5 . . ?
C221 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C461 C463 H46D 109.5 . . ?
C461 C463 H46E 109.5 . . ?
C461 C463 H46F 109.5 . . ?
H46D C463 H46E 109.5 . . ?
H46D C463 H46F 109.5 . . ?
H46E C463 H46F 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C4 C3 C2 104.5(4) . . ?
H3A C3 H3B 108.9 . . ?
C2 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C361 C363 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
H36D C363 H36E 109.5 . . ?
H36D C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C213 C214 H21E 108.8 . . ?
C213 C214 H21F 108.8 . . ?
C213 C214 C215 114.0(4) . . ?
H21E C214 H21F 107.7 . . ?
C215 C214 H21E 108.8 . . ?
C215 C214 H21F 108.8 . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C1 C2 C3 103.5(4) . . ?
C1 C2 H2A 111.1 . . ?
C1 C2 H2B 111.1 . . ?
C3 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.0 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26E 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C421 C422 H42D 109.5 . . ?
C421 C422 H42E 109.5 . . ?
C421 C422 H42F 109.5 . . ?
H42D C422 H42E 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
C161 C162 H16D 109.5 . . ?
H16B C162 H16C 109.5 . . ?
H16B C162 H16D 109.5 . . ?
H16C C162 H16D 109.5 . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32B 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32E 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C214 C215 H21G 109.5 . . ?
C214 C215 H21H 109.5 . . ?
C214 C215 H21I 109.5 . . ?
H21G C215 H21H 109.5 . . ?
H21G C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
C161 C163 H16G 109.5 . . ?
H16E C163 H16F 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
N3 Li1 N2 141.9(4) . . ?
N3 Li1 N1 146.1(4) . . ?
N3 Li1 C111 164.6(4) . . ?
N2 Li1 N1 69.2(2) . . ?
N2 Li1 C111 34.78(16) . . ?
N1 Li1 C111 34.94(16) . . ?
O1 Li2 N4 121.3(4) . . ?
O1 Li2 C31 156.1(4) . . ?
O1 Li2 C32 122.4(3) . . ?
O1 Li2 C36 150.7(4) . . ?
N4 Li2 C31 73.2(2) . . ?
N4 Li2 C32 93.6(3) . . ?
N4 Li2 C36 87.2(3) . . ?
C31 Li2 C32 33.86(15) . . ?
C31 Li2 C36 30.92(14) . . ?
C32 Li2 C36 55.74(18) . . ?
C161 C164 H16H 109.5 . . ?
C161 C164 H16I 109.5 . . ?
C161 C164 H16J 109.5 . . ?
H16H C164 H16I 109.5 . . ?
H16H C164 H16J 109.5 . . ?
H16I C164 H16J 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
O1 C4 C3 C2 -7.0(5) . . . . ?
O1 C1 C2 C3 33.5(5) . . . . ?
N4 C211 C212 C213 -92.9(4) . . . . ?
N4 C41 C46 C461 -6.1(5) . . . . ?
N4 C41 C46 C45 170.6(3) . . . . ?
N4 C41 C42 C421 6.9(5) . . . . ?
N4 C41 C42 C43 -169.8(3) . . . . ?
N3 C211 C212 C213 84.1(4) . . . . ?
N3 C31 C32 C321 -1.7(5) . . . . ?
N3 C31 C32 C33 179.9(3) . . . . ?
N3 C31 C32 Li2 100.8(4) . . . . ?
N3 C31 C36 C361 2.4(5) . . . . ?
N3 C31 C36 C35 -178.8(3) . . . . ?
N3 C31 C36 Li2 -108.8(4) . . . . ?
N2 C111 C112 C113 109.0(4) . . . . ?
N2 C21 C22 C221 -2.7(5) . . . . ?
N2 C21 C22 C23 178.6(3) . . . . ?
N2 C21 C26 C261 0.0(6) . . . . ?
N2 C21 C26 C25 -179.1(3) . . . . ?
N1 C111 C112 C113 -66.3(4) . . . . ?
N1 C11 C16 C161 -3.2(5) . . . . ?
N1 C11 C16 C15 -179.2(3) . . . . ?
C211 N4 C41 C46 106.6(4) . . . . ?
C211 N4 C41 C42 -81.5(4) . . . . ?
C211 N3 C31 C32 -88.3(4) . . . . ?
C211 N3 C31 C36 91.0(4) . . . . ?
C211 N3 C31 Li2 -6.8(4) . . . . ?
C211 C212 C213 C214 178.5(4) . . . . ?
C41 N4 C211 N3 179.7(3) . . . . ?
C41 N4 C211 C212 -3.5(5) . . . . ?
C41 C46 C461 C462 100.0(4) . . . . ?
C41 C46 C461 C463 -136.7(4) . . . . ?
C41 C46 C45 C44 -0.3(6) . . . . ?
C41 C42 C421 C423 123.2(4) . . . . ?
C41 C42 C421 C422 -113.1(4) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
C12 C11 C16 C161 171.5(3) . . . . ?
C12 C11 C16 C15 -4.5(5) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C111 N2 C21 C22 88.2(5) . . . . ?
C111 N2 C21 C26 -96.1(4) . . . . ?
C111 N1 C11 C12 112.0(4) . . . . ?
C111 N1 C11 C16 -73.3(5) . . . . ?
C111 C112 C113 C114 -166.8(3) . . . . ?
C46 C41 C42 C421 178.7(3) . . . . ?
C46 C41 C42 C43 2.0(5) . . . . ?
C46 C45 C44 C43 1.4(6) . . . . ?
C31 N3 C211 N4 3.9(5) . . . . ?
C31 N3 C211 C212 -173.2(3) . . . . ?
C31 C32 C321 C322 -92.5(5) . . . . ?
C31 C32 C321 C323 143.3(4) . . . . ?
C31 C32 C33 C34 -1.6(6) . . . . ?
C31 C36 C35 C34 -0.8(6) . . . . ?
C11 N1 C111 N2 173.9(3) . . . . ?
C11 N1 C111 C112 -10.5(5) . . . . ?
C11 N1 C111 Li1 -173.7(4) . . . . ?
C11 C12 C13 C14 -2.1(6) . . . . ?
C11 C12 C121 C122 107.4(4) . . . . ?
C11 C12 C121 C123 -128.3(4) . . . . ?
C11 C16 C161 C162 151.0(4) . . . . ?
C11 C16 C161 C163 -108.6(14) . . . . ?
C11 C16 C161 C164 -74.9(11) . . . . ?
C11 C16 C15 C14 2.0(6) . . . . ?
C21 N2 C111 N1 -178.5(3) . . . . ?
C21 N2 C111 C112 6.0(5) . . . . ?
C21 N2 C111 Li1 169.1(4) . . . . ?
C21 C22 C221 C223 -102.8(4) . . . . ?
C21 C22 C221 C222 134.3(4) . . . . ?
C21 C22 C23 C24 -0.9(6) . . . . ?
C21 C26 C261 C262 -104.0(4) . . . . ?
C21 C26 C261 C263 132.2(4) . . . . ?
C21 C26 C25 C24 1.8(6) . . . . ?
C112 C113 C114 C115 -171.7(3) . . . . ?
C42 C41 C46 C461 -178.0(3) . . . . ?
C42 C41 C46 C45 -1.4(5) . . . . ?
C13 C12 C11 N1 179.4(3) . . . . ?
C13 C12 C11 C16 4.5(5) . . . . ?
C13 C12 C121 C122 -73.2(4) . . . . ?
C13 C12 C121 C123 51.2(5) . . . . ?
C212 C213 C214 C215 176.2(4) . . . . ?
C22 C21 C26 C261 175.7(3) . . . . ?
C22 C21 C26 C25 -3.3(6) . . . . ?
C22 C23 C24 C25 -0.6(7) . . . . ?
C121 C12 C11 N1 -1.2(5) . . . . ?
C121 C12 C11 C16 -176.1(3) . . . . ?
C121 C12 C13 C14 178.5(4) . . . . ?
C16 C15 C14 C13 0.5(6) . . . . ?
C361 C36 C35 C34 178.0(4) . . . . ?
C32 C31 C36 C361 -178.2(3) . . . . ?
C32 C31 C36 C35 0.6(5) . . . . ?
C32 C31 C36 Li2 70.5(3) . . . . ?
C32 C33 C34 C35 1.5(7) . . . . ?
C221 C22 C23 C24 -179.6(4) . . . . ?
C36 C31 C32 C321 178.9(3) . . . . ?
C36 C31 C32 C33 0.6(6) . . . . ?
C36 C31 C32 Li2 -78.5(4) . . . . ?
C36 C35 C34 C33 -0.3(7) . . . . ?
C461 C46 C45 C44 176.4(4) . . . . ?
C26 C21 C22 C221 -178.5(3) . . . . ?
C26 C21 C22 C23 2.9(6) . . . . ?
C161 C16 C15 C14 -174.0(4) . . . . ?
C421 C42 C43 C44 -177.7(4) . . . . ?
C45 C46 C461 C462 -76.6(4) . . . . ?
C45 C46 C461 C463 46.7(5) . . . . ?
C45 C44 C43 C42 -0.8(6) . . . . ?
C261 C26 C25 C24 -177.2(4) . . . . ?
C15 C16 C161 C162 -33.0(6) . . . . ?
C15 C16 C161 C163 67.4(15) . . . . ?
C15 C16 C161 C164 101.1(11) . . . . ?
C43 C42 C421 C423 -60.1(5) . . . . ?
C43 C42 C421 C422 63.6(5) . . . . ?
C4 O1 C1 C2 -38.8(4) . . . . ?
C4 C3 C2 C1 -15.7(5) . . . . ?
C23 C22 C221 C223 75.9(5) . . . . ?
C23 C22 C221 C222 -47.0(5) . . . . ?
C23 C24 C25 C26 0.1(7) . . . . ?
C321 C32 C33 C34 -180.0(4) . . . . ?
C33 C32 C321 C322 85.8(5) . . . . ?
C33 C32 C321 C323 -38.4(6) . . . . ?
C25 C26 C261 C262 75.0(5) . . . . ?
C25 C26 C261 C263 -48.7(5) . . . . ?
C362 C361 C36 C31 -146.2(4) . . . . ?
C362 C361 C36 C35 35.0(5) . . . . ?
C362 C361 C36 Li2 -74.1(4) . . . . ?
C1 O1 C4 C3 28.3(4) . . . . ?
C363 C361 C36 C31 90.7(4) . . . . ?
C363 C361 C36 C35 -88.1(4) . . . . ?
C363 C361 C36 Li2 162.8(3) . . . . ?
Li1 N3 C211 N4 177.9(3) . . . . ?
Li1 N3 C211 C212 0.9(5) . . . . ?
Li1 N3 C31 C32 97.6(4) . . . . ?
Li1 N3 C31 C36 -83.1(4) . . . . ?
Li1 N3 C31 Li2 179.2(3) . . . . ?
Li1 N2 C111 N1 12.4(4) . . . . ?
Li1 N2 C111 C112 -163.1(3) . . . . ?
Li1 N2 C21 C22 -113.7(6) . . . . ?
Li1 N2 C21 C26 62.0(8) . . . . ?
Li1 N1 C111 N2 -12.3(4) . . . . ?
Li1 N1 C111 C112 163.2(4) . . . . ?
Li1 N1 C11 C12 -54.4(8) . . . . ?
Li1 N1 C11 C16 120.4(6) . . . . ?
Li1 C111 C112 C113 23.6(14) . . . . ?
Li2 O1 C4 C3 -144.7(4) . . . . ?
Li2 O1 C1 C2 133.9(4) . . . . ?
Li2 N4 C211 N3 2.7(5) . . . . ?
Li2 N4 C211 C212 179.5(3) . . . . ?
Li2 N4 C41 C46 -76.1(4) . . . . ?
Li2 N4 C41 C42 95.7(4) . . . . ?
Li2 C31 C32 C321 -102.5(4) . . . . ?
Li2 C31 C32 C33 79.1(4) . . . . ?
Li2 C31 C36 C361 111.2(4) . . . . ?
Li2 C31 C36 C35 -70.0(4) . . . . ?
Li2 C32 C321 C322 -172.6(4) . . . . ?
Li2 C32 C321 C323 63.3(5) . . . . ?
Li2 C32 C33 C34 67.5(4) . . . . ?
Li2 C36 C35 C34 -55.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_trip_ys_089_a
_audit_block_doi                 10.5517/ccdc.csd.cc2qyrv9
_database_code_depnum_ccdc_archive 'CCDC 2531052'
loop_
_audit_author_name
_audit_author_address
'Paris Reuel'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-02-13 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
_audit_creation_date             2026-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H85 Al5 N2, C3 H3'
_chemical_formula_sum            'C60 H88 Al5 N2'
_chemical_formula_weight         972.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9764(9)
_cell_length_b                   13.9661(12)
_cell_length_c                   21.8278(19)
_cell_angle_alpha                103.500(5)
_cell_angle_beta                 93.255(5)
_cell_angle_gamma                111.999(4)
_cell_volume                     2977.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    130.00
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      3.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1334 before and 0.0642 after correction.
The Ratio of minimum to maximum transmission is 0.8482.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1054
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.107
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26182
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.377
_diffrn_reflns_theta_min         3.550
_diffrn_ambient_temperature      130.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7846
_reflns_number_total             10556
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1277
_refine_ls_R_factor_gt           0.0941
_refine_ls_restrained_S_all      1.072
_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)+(0.0178P)²+17.8654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2101
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C121(H121), C161(H161), C261(H261), C221(H221)
1.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
1.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C14(H14), C23(H23), C24(H24), C25(H25), C5(H5), C6(H6),
 C4(H4)
1.d Idealised Me refined as rotating group:
 C551(H55A,H55B,H55C), C511(H51A,H51B,H51C), C351(H35A,H35B,H35C), C531(H53A,
 H53B,H53C), C541(H54A,H54B,H54C), C341(H34A,H34B,H34C), C122(H12A,H12B,H12C),
 C451(H45A,H45B,H45C), C311(H31A,H31B,H31C), C162(H16A,H16B,H16C), C262(H26A,
 H26B,H26C), C521(H52A,H52B,H52C), C321(H32A,H32B,H32C), C263(H26D,H26E,H26F),
 C331(H33A,H33B,H33C), C411(H41A,H41B,H41C), C441(H44A,H44B,H44C), C222(H22A,
 H22B,H22C), C163(H16D,H16E,H16F), C123(H12D,H12E,H12F), C431(H43A,H43B,H43C),
 C421(H42A,H42B,H42C), C223(H22D,H22E,H22F)
;
_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
Al5 Al 0.52018(12) 0.65773(10) 0.25035(6) 0.0232(3) Uani 1 1 d . . . . .
Al1 Al 0.12785(13) 0.30460(10) 0.23065(6) 0.0226(3) Uani 1 1 d . . . . .
Al2 Al 0.27357(12) 0.51399(10) 0.23951(6) 0.0227(3) Uani 1 1 d . . . . .
Al3 Al 0.31594(13) 0.67098(11) 0.18341(6) 0.0247(3) Uani 1 1 d . . . . .
Al4 Al 0.33675(13) 0.71097(10) 0.31254(6) 0.0249(3) Uani 1 1 d . . . . .
N2 N 0.0582(4) 0.1924(3) 0.16002(18) 0.0249(8) Uani 1 1 d . . . . .
N1 N 0.0876(4) 0.2422(3) 0.29543(17) 0.0246(8) Uani 1 1 d . . . . .
C11 C 0.1011(4) 0.2978(3) 0.3608(2) 0.0227(9) Uani 1 1 d . . . . .
C53 C 0.6784(4) 0.6173(4) 0.1980(2) 0.0260(10) Uani 1 1 d . . . . .
C21 C 0.0386(4) 0.1999(3) 0.0965(2) 0.0229(9) Uani 1 1 d . . . . .
C51 C 0.7110(4) 0.6750(4) 0.3080(2) 0.0261(10) Uani 1 1 d . . . . .
C35 C 0.1383(4) 0.6682(4) 0.1232(2) 0.0274(10) Uani 1 1 d . . . . .
C12 C 0.2255(4) 0.3394(3) 0.4004(2) 0.0244(9) Uani 1 1 d . . . . .
C26 C 0.1315(5) 0.1895(4) 0.0559(2) 0.0279(10) Uani 1 1 d . . . . .
C34 C 0.1911(5) 0.6013(4) 0.0843(2) 0.0268(10) Uani 1 1 d . . . . .
C54 C 0.7210(4) 0.7317(4) 0.2165(2) 0.0268(10) Uani 1 1 d . . . . .
C52 C 0.6717(4) 0.5829(4) 0.2539(2) 0.0286(10) Uani 1 1 d . . . . .
C55 C 0.7420(4) 0.7667(4) 0.2838(2) 0.0276(10) Uani 1 1 d . . . . .
C3 C 0.0063(5) 0.0794(3) 0.1621(2) 0.0285(10) Uani 1 1 d . . . . .
H3A H 0.030668 0.036532 0.125813 0.034 Uiso 1 1 calc R U . . .
H3B H -0.092058 0.050966 0.156899 0.034 Uiso 1 1 calc R U . . .
C16 C -0.0111(4) 0.3062(3) 0.3866(2) 0.0261(10) Uani 1 1 d . . . . .
C22 C -0.0754(5) 0.2120(4) 0.0733(2) 0.0292(10) Uani 1 1 d . . . . .
C33 C 0.3212(5) 0.6682(4) 0.0772(2) 0.0310(10) Uani 1 1 d . . . . .
C31 C 0.2364(5) 0.7761(4) 0.1404(2) 0.0294(10) Uani 1 1 d . . . . .
C121 C 0.3464(5) 0.3271(4) 0.3741(2) 0.0303(10) Uani 1 1 d . . . . .
H121 H 0.336926 0.328795 0.328529 0.036 Uiso 1 1 calc R U . . .
C15 C 0.0061(5) 0.3584(4) 0.4513(2) 0.0326(11) Uani 1 1 d . . . . .
H15 H -0.068053 0.365369 0.469125 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2359(5) 0.3902(4) 0.4643(2) 0.0306(10) Uani 1 1 d . . . . .
H13 H 0.319584 0.418987 0.491247 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1274(5) 0.3999(4) 0.4897(2) 0.0352(11) Uani 1 1 d . . . . .
H14 H 0.136660 0.435135 0.533560 0.042 Uiso 1 1 calc R U . . .
C42 C 0.1957(5) 0.7057(4) 0.3858(3) 0.0354(12) Uani 1 1 d . . . . .
C45 C 0.3334(5) 0.8685(4) 0.3742(2) 0.0287(10) Uani 1 1 d . . . . .
C41 C 0.2012(5) 0.7896(4) 0.3583(2) 0.0324(11) Uani 1 1 d . . . . .
C1 C 0.0241(5) 0.1247(4) 0.2826(2) 0.0343(11) Uani 1 1 d . . . . .
H1A H -0.073664 0.101965 0.277443 0.041 Uiso 1 1 calc R U . . .
H1B H 0.051543 0.104233 0.319916 0.041 Uiso 1 1 calc R U . . .
C2 C 0.0593(5) 0.0659(4) 0.2238(2) 0.0306(10) Uani 1 1 d . . . . .
H2A H 0.023692 -0.011562 0.221385 0.037 Uiso 1 1 calc R U . . .
H2B H 0.157440 0.091981 0.228043 0.037 Uiso 1 1 calc R U . . .
C44 C 0.4097(5) 0.8329(4) 0.4115(2) 0.0300(10) Uani 1 1 d . . . . .
C32 C 0.3486(5) 0.7755(4) 0.1119(2) 0.0329(11) Uani 1 1 d . . . . .
C161 C -0.1476(5) 0.2586(4) 0.3469(3) 0.0344(11) Uani 1 1 d . . . . .
H161 H -0.139453 0.229439 0.301585 0.041 Uiso 1 1 calc R U . . .
C551 C 0.7910(5) 0.8814(4) 0.3232(3) 0.0367(12) Uani 1 1 d . . . . .
H55A H 0.730659 0.913321 0.311391 0.055 Uiso 1 1 calc R U . . .
H55B H 0.880522 0.921752 0.315460 0.055 Uiso 1 1 calc R U . . .
H55C H 0.793873 0.883910 0.368545 0.055 Uiso 1 1 calc R U . . .
C511 C 0.7232(5) 0.6753(4) 0.3766(2) 0.0370(12) Uani 1 1 d . . . . .
H51A H 0.640724 0.672937 0.392555 0.056 Uiso 1 1 calc R U . . .
H51B H 0.797857 0.740758 0.401590 0.056 Uiso 1 1 calc R U . . .
H51C H 0.738952 0.612277 0.380653 0.056 Uiso 1 1 calc R U . . .
C261 C 0.2539(5) 0.1745(4) 0.0793(2) 0.0330(11) Uani 1 1 d . . . . .
H261 H 0.238987 0.152238 0.119556 0.040 Uiso 1 1 calc R U . . .
C351 C 0.0018(5) 0.6297(4) 0.1426(2) 0.0358(11) Uani 1 1 d . . . . .
H35A H -0.002956 0.582017 0.169734 0.054 Uiso 1 1 calc R U . . .
H35B H -0.065842 0.590603 0.104296 0.054 Uiso 1 1 calc R U . . .
H35C H -0.014173 0.691647 0.166178 0.054 Uiso 1 1 calc R U . . .
C43 C 0.3235(6) 0.7327(4) 0.4192(2) 0.0350(12) Uani 1 1 d . . . . .
C531 C 0.6459(5) 0.5463(4) 0.1308(2) 0.0342(11) Uani 1 1 d . . . . .
H53A H 0.549158 0.508127 0.118733 0.051 Uiso 1 1 calc R U . . .
H53B H 0.686556 0.494062 0.128169 0.051 Uiso 1 1 calc R U . . .
H53C H 0.680912 0.590250 0.101749 0.051 Uiso 1 1 calc R U . . .
C541 C 0.7451(5) 0.8020(4) 0.1725(3) 0.0376(12) Uani 1 1 d . . . . .
H54A H 0.679012 0.765059 0.133578 0.056 Uiso 1 1 calc R U . . .
H54B H 0.834614 0.817983 0.161534 0.056 Uiso 1 1 calc R U . . .
H54C H 0.737500 0.869193 0.193647 0.056 Uiso 1 1 calc R U . . .
C23 C -0.0916(5) 0.2188(4) 0.0104(3) 0.0371(12) Uani 1 1 d . . . . .
H23 H -0.167144 0.228726 -0.005516 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0008(6) 0.2113(4) -0.0284(2) 0.0393(12) Uani 1 1 d . . . . .
H24 H -0.010655 0.217037 -0.070653 0.047 Uiso 1 1 calc R U . . .
C221 C -0.1799(5) 0.2180(4) 0.1150(3) 0.0375(12) Uani 1 1 d . . . . .
H221 H -0.162994 0.192872 0.152723 0.045 Uiso 1 1 calc R U . . .
C25 C 0.1106(5) 0.1953(4) -0.0062(2) 0.0362(12) Uani 1 1 d . . . . .
H25 H 0.172337 0.188176 -0.033893 0.043 Uiso 1 1 calc R U . . .
C341 C 0.1229(5) 0.4825(4) 0.0556(3) 0.0390(12) Uani 1 1 d . . . . .
H34A H 0.157623 0.461832 0.016566 0.058 Uiso 1 1 calc R U . . .
H34B H 0.026910 0.462356 0.045339 0.058 Uiso 1 1 calc R U . . .
H34C H 0.139336 0.445575 0.086162 0.058 Uiso 1 1 calc R U . . .
C122 C 0.4779(5) 0.4171(4) 0.4077(3) 0.0434(13) Uani 1 1 d . . . . .
H12A H 0.477304 0.485901 0.404862 0.065 Uiso 1 1 calc R U . . .
H12B H 0.550539 0.405568 0.387397 0.065 Uiso 1 1 calc R U . . .
H12C H 0.491108 0.418063 0.452676 0.065 Uiso 1 1 calc R U . . .
C451 C 0.3871(6) 0.9719(4) 0.3565(3) 0.0426(13) Uani 1 1 d . . . . .
H45A H 0.447793 0.968070 0.325673 0.064 Uiso 1 1 calc R U . . .
H45B H 0.435449 1.030944 0.394820 0.064 Uiso 1 1 calc R U . . .
H45C H 0.313450 0.984437 0.337458 0.064 Uiso 1 1 calc R U . . .
C311 C 0.2227(6) 0.8751(4) 0.1778(3) 0.0423(13) Uani 1 1 d . . . . .
H31A H 0.142535 0.854530 0.197797 0.063 Uiso 1 1 calc R U . . .
H31B H 0.215490 0.917914 0.149075 0.063 Uiso 1 1 calc R U . . .
H31C H 0.300994 0.917613 0.210852 0.063 Uiso 1 1 calc R U . . .
C162 C -0.2425(5) 0.1655(4) 0.3695(3) 0.0451(14) Uani 1 1 d . . . . .
H16A H -0.259767 0.193761 0.412104 0.068 Uiso 1 1 calc R U . . .
H16B H -0.201806 0.114381 0.371224 0.068 Uiso 1 1 calc R U . . .
H16C H -0.326604 0.128992 0.339645 0.068 Uiso 1 1 calc R U . . .
C262 C 0.2789(6) 0.0860(5) 0.0317(3) 0.0477(14) Uani 1 1 d . . . . .
H26A H 0.295447 0.106075 -0.008101 0.071 Uiso 1 1 calc R U . . .
H26B H 0.200600 0.018070 0.022877 0.071 Uiso 1 1 calc R U . . .
H26C H 0.356556 0.077434 0.050026 0.071 Uiso 1 1 calc R U . . .
C521 C 0.6318(5) 0.4695(4) 0.2571(3) 0.0384(12) Uani 1 1 d . . . . .
H52A H 0.536705 0.438619 0.259811 0.058 Uiso 1 1 calc R U . . .
H52B H 0.683400 0.468563 0.294938 0.058 Uiso 1 1 calc R U . . .
H52C H 0.649148 0.427103 0.218712 0.058 Uiso 1 1 calc R U . . .
C321 C 0.4707(6) 0.8746(5) 0.1147(3) 0.0477(14) Uani 1 1 d . . . . .
H32A H 0.505163 0.916759 0.159304 0.072 Uiso 1 1 calc R U . . .
H32B H 0.447244 0.918010 0.090673 0.072 Uiso 1 1 calc R U . . .
H32C H 0.538965 0.853329 0.096070 0.072 Uiso 1 1 calc R U . . .
C263 C 0.3754(5) 0.2816(4) 0.0960(3) 0.0452(14) Uani 1 1 d . . . . .
H26D H 0.454337 0.271270 0.110874 0.068 Uiso 1 1 calc R U . . .
H26E H 0.360441 0.334184 0.129699 0.068 Uiso 1 1 calc R U . . .
H26F H 0.389259 0.307891 0.057971 0.068 Uiso 1 1 calc R U . . .
C331 C 0.4093(5) 0.6297(5) 0.0365(3) 0.0454(14) Uani 1 1 d . . . . .
H33A H 0.502822 0.676229 0.053781 0.068 Uiso 1 1 calc R U . . .
H33B H 0.389361 0.632084 -0.007299 0.068 Uiso 1 1 calc R U . . .
H33C H 0.392834 0.555767 0.036643 0.068 Uiso 1 1 calc R U . . .
C5 C 0.9584(6) 0.9117(5) 0.5237(3) 0.0469(14) Uani 1 1 d . . . . .
H5 H 0.929297 0.850751 0.539950 0.056 Uiso 1 1 calc R U . . .
C411 C 0.0836(6) 0.7932(5) 0.3221(3) 0.0492(15) Uani 1 1 d . . . . .
H41A H 0.036128 0.724571 0.289532 0.074 Uiso 1 1 calc R U . . .
H41B H 0.114087 0.851387 0.301435 0.074 Uiso 1 1 calc R U . . .
H41C H 0.023764 0.805891 0.351586 0.074 Uiso 1 1 calc R U . . .
C441 C 0.5533(5) 0.8947(5) 0.4411(3) 0.0485(15) Uani 1 1 d . . . . .
H44A H 0.599902 0.939157 0.414140 0.073 Uiso 1 1 calc R U . . .
H44B H 0.594207 0.844430 0.444867 0.073 Uiso 1 1 calc R U . . .
H44C H 0.559477 0.940822 0.483558 0.073 Uiso 1 1 calc R U . . .
C6 C 0.8946(6) 0.9806(5) 0.5331(3) 0.0508(15) Uani 1 1 d . . . . .
H6 H 0.822019 0.967193 0.556221 0.061 Uiso 1 1 calc R U . . .
C4 C 1.0650(6) 0.9309(5) 0.4906(3) 0.0475(14) Uani 1 1 d . . . . .
H4 H 1.109960 0.883870 0.484360 0.057 Uiso 1 1 calc R U . . .
C222 C -0.1670(7) 0.3333(5) 0.1402(4) 0.0612(19) Uani 1 1 d . . . . .
H22A H -0.181901 0.360668 0.104257 0.092 Uiso 1 1 calc R U . . .
H22B H -0.077467 0.378138 0.164286 0.092 Uiso 1 1 calc R U . . .
H22C H -0.233196 0.335227 0.168182 0.092 Uiso 1 1 calc R U . . .
C163 C -0.2082(6) 0.3415(5) 0.3489(4) 0.0589(19) Uani 1 1 d . . . . .
H16D H -0.295946 0.307129 0.322076 0.088 Uiso 1 1 calc R U . . .
H16E H -0.149918 0.399895 0.333011 0.088 Uiso 1 1 calc R U . . .
H16F H -0.217372 0.370726 0.392986 0.088 Uiso 1 1 calc R U . . .
C123 C 0.3503(6) 0.2195(5) 0.3739(4) 0.0606(18) Uani 1 1 d . . . . .
H12D H 0.363620 0.215933 0.417976 0.091 Uiso 1 1 calc R U . . .
H12E H 0.423679 0.211539 0.352757 0.091 Uiso 1 1 calc R U . . .
H12F H 0.265921 0.161478 0.350934 0.091 Uiso 1 1 calc R U . . .
C431 C 0.3639(8) 0.6686(6) 0.4563(3) 0.063(2) Uani 1 1 d . . . . .
H43A H 0.371099 0.700630 0.502036 0.094 Uiso 1 1 calc R U . . .
H43B H 0.450205 0.668598 0.446895 0.094 Uiso 1 1 calc R U . . .
H43C H 0.296873 0.594547 0.444125 0.094 Uiso 1 1 calc R U . . .
C421 C 0.0750(7) 0.6042(5) 0.3786(3) 0.063(2) Uani 1 1 d . . . . .
H42A H 0.005459 0.621751 0.398556 0.095 Uiso 1 1 calc R U . . .
H42B H 0.098698 0.557074 0.399292 0.095 Uiso 1 1 calc R U . . .
H42C H 0.041989 0.567593 0.333115 0.095 Uiso 1 1 calc R U . . .
C223 C -0.3209(6) 0.1464(5) 0.0818(4) 0.068(2) Uani 1 1 d . . . . .
H22D H -0.383131 0.151003 0.111698 0.102 Uiso 1 1 calc R U . . .
H22E H -0.329380 0.071933 0.067271 0.102 Uiso 1 1 calc R U . . .
H22F H -0.341260 0.169920 0.045061 0.102 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al5 Al2 2.6547(18) . ?
Al5 Al3 2.6944(19) . ?
Al5 Al4 2.7220(18) . ?
Al5 C53 2.302(4) . ?
Al5 C51 2.282(5) . ?
Al5 C54 2.304(4) . ?
Al5 C52 2.278(5) . ?
Al5 C55 2.297(4) . ?
Al1 Al2 2.7099(17) . ?
Al1 N2 1.805(4) . ?
Al1 N1 1.820(4) . ?
Al2 Al3 2.6605(18) . ?
Al2 Al4 2.6435(18) . ?
Al3 Al4 2.7212(19) . ?
Al3 C35 2.271(5) . ?
Al3 C34 2.277(5) . ?
Al3 C33 2.313(5) . ?
Al3 C31 2.305(5) . ?
Al3 C32 2.330(5) . ?
Al4 C42 2.283(5) . ?
Al4 C45 2.311(5) . ?
Al4 C41 2.301(5) . ?
Al4 C44 2.296(5) . ?
Al4 C43 2.296(5) . ?
N2 C21 1.424(6) . ?
N2 C3 1.476(5) . ?
N1 C11 1.426(6) . ?
N1 C1 1.471(6) . ?
C11 C12 1.410(6) . ?
C11 C16 1.415(6) . ?
C53 C54 1.433(6) . ?
C53 C52 1.407(7) . ?
C53 C531 1.503(6) . ?
C21 C26 1.415(6) . ?
C21 C22 1.407(6) . ?
C51 C52 1.434(6) . ?
C51 C55 1.430(7) . ?
C51 C511 1.495(7) . ?
C35 C34 1.422(7) . ?
C35 C31 1.430(6) . ?
C35 C351 1.512(6) . ?
C12 C121 1.528(6) . ?
C12 C13 1.386(6) . ?
C26 C261 1.515(7) . ?
C26 C25 1.388(7) . ?
C34 C33 1.424(7) . ?
C34 C341 1.495(7) . ?
C54 C55 1.411(7) . ?
C54 C541 1.492(6) . ?
C52 C521 1.497(7) . ?
C55 C551 1.502(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.517(6) . ?
C16 C15 1.394(7) . ?
C16 C161 1.508(6) . ?
C22 C23 1.404(7) . ?
C22 C221 1.518(7) . ?
C33 C32 1.419(7) . ?
C33 C331 1.509(7) . ?
C31 C32 1.414(7) . ?
C31 C311 1.497(7) . ?
C121 H121 1.0000 . ?
C121 C122 1.514(7) . ?
C121 C123 1.519(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.371(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.380(7) . ?
C14 H14 0.9500 . ?
C42 C41 1.419(7) . ?
C42 C43 1.415(8) . ?
C42 C421 1.501(7) . ?
C45 C41 1.416(7) . ?
C45 C44 1.427(7) . ?
C45 C451 1.493(7) . ?
C41 C411 1.498(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.508(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C44 C43 1.420(7) . ?
C44 C441 1.500(7) . ?
C32 C321 1.508(7) . ?
C161 H161 1.0000 . ?
C161 C162 1.537(7) . ?
C161 C163 1.531(7) . ?
C551 H55A 0.9800 . ?
C551 H55B 0.9800 . ?
C551 H55C 0.9800 . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C261 H261 1.0000 . ?
C261 C262 1.539(7) . ?
C261 C263 1.531(7) . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
C43 C431 1.500(7) . ?
C531 H53A 0.9800 . ?
C531 H53B 0.9800 . ?
C531 H53C 0.9800 . ?
C541 H54A 0.9800 . ?
C541 H54B 0.9800 . ?
C541 H54C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(8) . ?
C221 H221 1.0000 . ?
C221 C222 1.524(7) . ?
C221 C223 1.515(8) . ?
C25 H25 0.9500 . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
C122 H12A 0.9800 . ?
C122 H12B 0.9800 . ?
C122 H12C 0.9800 . ?
C451 H45A 0.9800 . ?
C451 H45B 0.9800 . ?
C451 H45C 0.9800 . ?
C311 H31A 0.9800 . ?
C311 H31B 0.9800 . ?
C311 H31C 0.9800 . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.373(9) . ?
C5 C4 1.383(8) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C441 H44A 0.9800 . ?
C441 H44B 0.9800 . ?
C441 H44C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C4 1.381(8) 2_776 ?
C4 H4 0.9500 . ?
C222 H22A 0.9800 . ?
C222 H22B 0.9800 . ?
C222 H22C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C431 H43A 0.9800 . ?
C431 H43B 0.9800 . ?
C431 H43C 0.9800 . ?
C421 H42A 0.9800 . ?
C421 H42B 0.9800 . ?
C421 H42C 0.9800 . ?
C223 H22D 0.9800 . ?
C223 H22E 0.9800 . ?
C223 H22F 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
Al2 Al5 Al3 59.65(5) . . ?
Al2 Al5 Al4 58.88(5) . . ?
Al3 Al5 Al4 60.32(5) . . ?
C53 Al5 Al2 122.50(13) . . ?
C53 Al5 Al3 119.63(13) . . ?
C53 Al5 Al4 178.52(13) . . ?
C53 Al5 C54 36.24(16) . . ?
C51 Al5 Al2 128.93(13) . . ?
C51 Al5 Al3 170.78(13) . . ?
C51 Al5 Al4 119.33(13) . . ?
C51 Al5 C53 60.45(16) . . ?
C51 Al5 C54 60.44(17) . . ?
C51 Al5 C55 36.38(17) . . ?
C54 Al5 Al2 154.80(14) . . ?
C54 Al5 Al3 113.56(13) . . ?
C54 Al5 Al4 142.28(13) . . ?
C52 Al5 Al2 111.51(13) . . ?
C52 Al5 Al3 148.59(14) . . ?
C52 Al5 Al4 144.92(14) . . ?
C52 Al5 C53 35.79(17) . . ?
C52 Al5 C51 36.65(16) . . ?
C52 Al5 C54 60.19(17) . . ?
C52 Al5 C55 60.33(17) . . ?
C55 Al5 Al2 164.32(14) . . ?
C55 Al5 Al3 134.65(14) . . ?
C55 Al5 Al4 118.91(13) . . ?
C55 Al5 C53 59.94(16) . . ?
C55 Al5 C54 35.72(17) . . ?
N2 Al1 Al2 128.67(13) . . ?
N2 Al1 N1 103.36(17) . . ?
N1 Al1 Al2 127.83(13) . . ?
Al5 Al2 Al1 143.39(6) . . ?
Al5 Al2 Al3 60.92(5) . . ?
Al3 Al2 Al1 145.46(7) . . ?
Al4 Al2 Al5 61.83(5) . . ?
Al4 Al2 Al1 142.59(7) . . ?
Al4 Al2 Al3 61.73(5) . . ?
Al5 Al3 Al4 60.34(5) . . ?
Al2 Al3 Al5 59.43(5) . . ?
Al2 Al3 Al4 58.83(5) . . ?
C35 Al3 Al5 175.51(14) . . ?
C35 Al3 Al2 117.44(13) . . ?
C35 Al3 Al4 121.53(13) . . ?
C35 Al3 C34 36.44(17) . . ?
C35 Al3 C33 60.08(17) . . ?
C35 Al3 C31 36.43(16) . . ?
C35 Al3 C32 59.93(17) . . ?
C34 Al3 Al5 140.04(13) . . ?
C34 Al3 Al2 108.91(13) . . ?
C34 Al3 Al4 150.89(13) . . ?
C34 Al3 C33 36.15(17) . . ?
C34 Al3 C31 60.54(17) . . ?
C34 Al3 C32 60.05(17) . . ?
C33 Al3 Al5 118.88(13) . . ?
C33 Al3 Al2 130.29(14) . . ?
C33 Al3 Al4 170.10(14) . . ?
C33 Al3 C32 35.59(17) . . ?
C31 Al3 Al5 147.63(14) . . ?
C31 Al3 Al2 149.60(14) . . ?
C31 Al3 Al4 115.09(13) . . ?
C31 Al3 C33 59.60(17) . . ?
C31 Al3 C32 35.52(17) . . ?
C32 Al3 Al5 122.18(13) . . ?
C32 Al3 Al2 165.86(14) . . ?
C32 Al3 Al4 135.17(14) . . ?
Al2 Al4 Al5 59.29(5) . . ?
Al2 Al4 Al3 59.44(5) . . ?
Al3 Al4 Al5 59.34(5) . . ?
C42 Al4 Al5 155.57(15) . . ?
C42 Al4 Al2 109.01(13) . . ?
C42 Al4 Al3 136.55(16) . . ?
C42 Al4 C45 59.86(17) . . ?
C42 Al4 C41 36.07(18) . . ?
C42 Al4 C44 60.02(18) . . ?
C42 Al4 C43 36.00(19) . . ?
C45 Al4 Al5 134.83(13) . . ?
C45 Al4 Al2 165.26(14) . . ?
C45 Al4 Al3 120.60(13) . . ?
C41 Al4 Al5 167.54(14) . . ?
C41 Al4 Al2 129.56(14) . . ?
C41 Al4 Al3 115.32(14) . . ?
C41 Al4 C45 35.76(17) . . ?
C44 Al4 Al5 117.84(13) . . ?
C44 Al4 Al2 149.63(14) . . ?
C44 Al4 Al3 148.94(14) . . ?
C44 Al4 C45 36.08(17) . . ?
C44 Al4 C41 60.00(18) . . ?
C43 Al4 Al5 126.56(15) . . ?
C43 Al4 Al2 117.78(14) . . ?
C43 Al4 Al3 172.24(16) . . ?
C43 Al4 C45 59.95(17) . . ?
C43 Al4 C41 60.03(19) . . ?
C43 Al4 C44 36.01(18) . . ?
C21 N2 Al1 125.5(3) . . ?
C21 N2 C3 111.3(3) . . ?
C3 N2 Al1 123.1(3) . . ?
C11 N1 Al1 125.6(3) . . ?
C11 N1 C1 113.2(3) . . ?
C1 N1 Al1 121.0(3) . . ?
C12 C11 N1 119.5(4) . . ?
C12 C11 C16 120.1(4) . . ?
C16 C11 N1 120.3(4) . . ?
C54 C53 Al5 72.0(2) . . ?
C54 C53 C531 126.1(4) . . ?
C52 C53 Al5 71.2(3) . . ?
C52 C53 C54 108.0(4) . . ?
C52 C53 C531 125.9(4) . . ?
C531 C53 Al5 122.3(3) . . ?
C26 C21 N2 119.4(4) . . ?
C22 C21 N2 120.4(4) . . ?
C22 C21 C26 120.2(4) . . ?
C52 C51 Al5 71.5(3) . . ?
C52 C51 C511 126.4(4) . . ?
C55 C51 Al5 72.4(3) . . ?
C55 C51 C52 106.8(4) . . ?
C55 C51 C511 126.8(4) . . ?
C511 C51 Al5 123.4(3) . . ?
C34 C35 Al3 72.0(3) . . ?
C34 C35 C31 108.1(4) . . ?
C34 C35 C351 125.0(4) . . ?
C31 C35 Al3 73.1(3) . . ?
C31 C35 C351 126.8(4) . . ?
C351 C35 Al3 120.6(3) . . ?
C11 C12 C121 120.9(4) . . ?
C13 C12 C11 118.8(4) . . ?
C13 C12 C121 120.3(4) . . ?
C21 C26 C261 121.2(4) . . ?
C25 C26 C21 119.0(4) . . ?
C25 C26 C261 119.8(4) . . ?
C35 C34 Al3 71.5(3) . . ?
C35 C34 C33 107.5(4) . . ?
C35 C34 C341 126.5(4) . . ?
C33 C34 Al3 73.3(3) . . ?
C33 C34 C341 126.0(4) . . ?
C341 C34 Al3 120.9(3) . . ?
C53 C54 Al5 71.8(2) . . ?
C53 C54 C541 126.1(4) . . ?
C55 C54 Al5 71.9(3) . . ?
C55 C54 C53 107.8(4) . . ?
C55 C54 C541 126.0(4) . . ?
C541 C54 Al5 124.1(3) . . ?
C53 C52 Al5 73.0(3) . . ?
C53 C52 C51 108.6(4) . . ?
C53 C52 C521 126.3(4) . . ?
C51 C52 Al5 71.8(3) . . ?
C51 C52 C521 125.0(5) . . ?
C521 C52 Al5 121.6(3) . . ?
C51 C55 Al5 71.2(2) . . ?
C51 C55 C551 125.8(4) . . ?
C54 C55 Al5 72.4(2) . . ?
C54 C55 C51 108.7(4) . . ?
C54 C55 C551 125.5(4) . . ?
C551 C55 Al5 123.2(3) . . ?
N2 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
N2 C3 C2 112.9(4) . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
C11 C16 C161 122.1(4) . . ?
C15 C16 C11 118.2(4) . . ?
C15 C16 C161 119.6(4) . . ?
C21 C22 C221 121.2(4) . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 C221 120.0(5) . . ?
C34 C33 Al3 70.6(3) . . ?
C34 C33 C331 124.5(5) . . ?
C32 C33 Al3 72.9(3) . . ?
C32 C33 C34 108.4(4) . . ?
C32 C33 C331 127.0(5) . . ?
C331 C33 Al3 124.8(3) . . ?
C35 C31 Al3 70.5(3) . . ?
C35 C31 C311 127.4(5) . . ?
C32 C31 Al3 73.2(3) . . ?
C32 C31 C35 107.8(4) . . ?
C32 C31 C311 124.6(5) . . ?
C311 C31 Al3 125.2(3) . . ?
C12 C121 H121 107.0 . . ?
C122 C121 C12 113.9(4) . . ?
C122 C121 H121 107.0 . . ?
C122 C121 C123 109.9(4) . . ?
C123 C121 C12 111.9(4) . . ?
C123 C121 H121 107.0 . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.7(5) . . ?
C14 C15 H15 119.2 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(5) . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C41 C42 Al4 72.7(3) . . ?
C41 C42 C421 125.4(6) . . ?
C43 C42 Al4 72.5(3) . . ?
C43 C42 C41 108.5(4) . . ?
C43 C42 C421 126.2(5) . . ?
C421 C42 Al4 119.3(4) . . ?
C41 C45 Al4 71.7(3) . . ?
C41 C45 C44 107.9(4) . . ?
C41 C45 C451 127.5(5) . . ?
C44 C45 Al4 71.4(3) . . ?
C44 C45 C451 124.6(5) . . ?
C451 C45 Al4 122.7(3) . . ?
C42 C41 Al4 71.3(3) . . ?
C42 C41 C411 124.4(5) . . ?
C45 C41 Al4 72.5(3) . . ?
C45 C41 C42 107.9(4) . . ?
C45 C41 C411 127.7(5) . . ?
C411 C41 Al4 124.3(3) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
N1 C1 C2 113.1(4) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
C1 C2 C3 113.9(4) . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C45 C44 Al4 72.5(3) . . ?
C45 C44 C441 125.6(5) . . ?
C43 C44 Al4 72.0(3) . . ?
C43 C44 C45 107.9(4) . . ?
C43 C44 C441 126.3(5) . . ?
C441 C44 Al4 124.4(3) . . ?
C33 C32 Al3 71.5(3) . . ?
C33 C32 C321 127.1(5) . . ?
C31 C32 Al3 71.2(3) . . ?
C31 C32 C33 108.2(4) . . ?
C31 C32 C321 124.6(5) . . ?
C321 C32 Al3 126.4(4) . . ?
C16 C161 H161 108.3 . . ?
C16 C161 C162 110.5(4) . . ?
C16 C161 C163 112.5(4) . . ?
C162 C161 H161 108.3 . . ?
C163 C161 H161 108.3 . . ?
C163 C161 C162 108.9(5) . . ?
C55 C551 H55A 109.5 . . ?
C55 C551 H55B 109.5 . . ?
C55 C551 H55C 109.5 . . ?
H55A C551 H55B 109.5 . . ?
H55A C551 H55C 109.5 . . ?
H55B C551 H55C 109.5 . . ?
C51 C511 H51A 109.5 . . ?
C51 C511 H51B 109.5 . . ?
C51 C511 H51C 109.5 . . ?
H51A C511 H51B 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
C26 C261 H261 107.5 . . ?
C26 C261 C262 112.9(4) . . ?
C26 C261 C263 109.9(4) . . ?
C262 C261 H261 107.5 . . ?
C263 C261 H261 107.5 . . ?
C263 C261 C262 111.3(4) . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35B 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C42 C43 Al4 71.5(3) . . ?
C42 C43 C44 107.8(4) . . ?
C42 C43 C431 127.1(5) . . ?
C44 C43 Al4 72.0(3) . . ?
C44 C43 C431 125.0(6) . . ?
C431 C43 Al4 122.0(4) . . ?
C53 C531 H53A 109.5 . . ?
C53 C531 H53B 109.5 . . ?
C53 C531 H53C 109.5 . . ?
H53A C531 H53B 109.5 . . ?
H53A C531 H53C 109.5 . . ?
H53B C531 H53C 109.5 . . ?
C54 C541 H54A 109.5 . . ?
C54 C541 H54B 109.5 . . ?
C54 C541 H54C 109.5 . . ?
H54A C541 H54B 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C22 C221 H221 107.4 . . ?
C22 C221 C222 111.1(4) . . ?
C222 C221 H221 107.4 . . ?
C223 C221 C22 113.3(5) . . ?
C223 C221 H221 107.4 . . ?
C223 C221 C222 109.9(5) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.9(5) . . ?
C24 C25 H25 119.6 . . ?
C34 C341 H34A 109.5 . . ?
C34 C341 H34B 109.5 . . ?
C34 C341 H34C 109.5 . . ?
H34A C341 H34B 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C121 C122 H12A 109.5 . . ?
C121 C122 H12B 109.5 . . ?
C121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
C45 C451 H45A 109.5 . . ?
C45 C451 H45B 109.5 . . ?
C45 C451 H45C 109.5 . . ?
H45A C451 H45B 109.5 . . ?
H45A C451 H45C 109.5 . . ?
H45B C451 H45C 109.5 . . ?
C31 C311 H31A 109.5 . . ?
C31 C311 H31B 109.5 . . ?
C31 C311 H31C 109.5 . . ?
H31A C311 H31B 109.5 . . ?
H31A C311 H31C 109.5 . . ?
H31B C311 H31C 109.5 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C52 C521 H52A 109.5 . . ?
C52 C521 H52B 109.5 . . ?
C52 C521 H52C 109.5 . . ?
H52A C521 H52B 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C32 C321 H32A 109.5 . . ?
C32 C321 H32B 109.5 . . ?
C32 C321 H32C 109.5 . . ?
H32A C321 H32B 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26E 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C33 C331 H33A 109.5 . . ?
C33 C331 H33B 109.5 . . ?
C33 C331 H33C 109.5 . . ?
H33A C331 H33B 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.1(6) . . ?
C4 C5 H5 119.9 . . ?
C41 C411 H41A 109.5 . . ?
C41 C411 H41B 109.5 . . ?
C41 C411 H41C 109.5 . . ?
H41A C411 H41B 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
C44 C441 H44A 109.5 . . ?
C44 C441 H44B 109.5 . . ?
C44 C441 H44C 109.5 . . ?
H44A C441 H44B 109.5 . . ?
H44A C441 H44C 109.5 . . ?
H44B C441 H44C 109.5 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C4 120.7(6) . 2_776 ?
C4 C6 H6 119.7 2_776 . ?
C5 C4 H4 120.4 . . ?
C6 C4 C5 119.2(6) 2_776 . ?
C6 C4 H4 120.4 2_776 . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C121 C123 H12D 109.5 . . ?
C121 C123 H12E 109.5 . . ?
C121 C123 H12F 109.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C43 C431 H43A 109.5 . . ?
C43 C431 H43B 109.5 . . ?
C43 C431 H43C 109.5 . . ?
H43A C431 H43B 109.5 . . ?
H43A C431 H43C 109.5 . . ?
H43B C431 H43C 109.5 . . ?
C42 C421 H42A 109.5 . . ?
C42 C421 H42B 109.5 . . ?
C42 C421 H42C 109.5 . . ?
H42A C421 H42B 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 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
Al5 C53 C54 C55 63.3(3) . . . . ?
Al5 C53 C54 C541 -119.3(5) . . . . ?
Al5 C53 C52 C51 -63.5(3) . . . . ?
Al5 C53 C52 C521 117.1(5) . . . . ?
Al5 C51 C52 C53 64.2(3) . . . . ?
Al5 C51 C52 C521 -116.4(5) . . . . ?
Al5 C51 C55 C54 -63.1(3) . . . . ?
Al5 C51 C55 C551 117.9(5) . . . . ?
Al5 C54 C55 C51 62.4(3) . . . . ?
Al5 C54 C55 C551 -118.6(5) . . . . ?
Al1 N2 C21 C26 100.1(4) . . . . ?
Al1 N2 C21 C22 -83.0(5) . . . . ?
Al1 N2 C3 C2 -20.1(6) . . . . ?
Al1 N1 C11 C12 -84.2(5) . . . . ?
Al1 N1 C11 C16 99.2(4) . . . . ?
Al1 N1 C1 C2 29.3(6) . . . . ?
Al2 Al1 N2 C21 -17.8(4) . . . . ?
Al2 Al1 N2 C3 166.1(3) . . . . ?
Al2 Al1 N1 C11 15.2(4) . . . . ?
Al2 Al1 N1 C1 -170.8(3) . . . . ?
Al3 C35 C34 C33 -65.0(3) . . . . ?
Al3 C35 C34 C341 115.3(5) . . . . ?
Al3 C35 C31 C32 64.2(3) . . . . ?
Al3 C35 C31 C311 -119.9(5) . . . . ?
Al3 C34 C33 C32 -63.5(3) . . . . ?
Al3 C34 C33 C331 119.5(5) . . . . ?
Al3 C33 C32 C31 -62.2(3) . . . . ?
Al3 C33 C32 C321 122.1(5) . . . . ?
Al3 C31 C32 C33 62.4(3) . . . . ?
Al3 C31 C32 C321 -121.8(5) . . . . ?
Al4 C42 C41 C45 -63.7(3) . . . . ?
Al4 C42 C41 C411 119.2(5) . . . . ?
Al4 C42 C43 C44 63.3(3) . . . . ?
Al4 C42 C43 C431 -116.6(5) . . . . ?
Al4 C45 C41 C42 62.9(3) . . . . ?
Al4 C45 C41 C411 -120.2(5) . . . . ?
Al4 C45 C44 C43 -63.7(3) . . . . ?
Al4 C45 C44 C441 120.2(5) . . . . ?
Al4 C44 C43 C42 -62.9(3) . . . . ?
Al4 C44 C43 C431 117.0(5) . . . . ?
N2 Al1 N1 C11 -168.8(3) . . . . ?
N2 Al1 N1 C1 5.1(4) . . . . ?
N2 C21 C26 C261 -2.1(6) . . . . ?
N2 C21 C26 C25 179.0(4) . . . . ?
N2 C21 C22 C23 -179.8(4) . . . . ?
N2 C21 C22 C221 0.3(6) . . . . ?
N2 C3 C2 C1 60.7(5) . . . . ?
N1 Al1 N2 C21 166.3(3) . . . . ?
N1 Al1 N2 C3 -9.8(4) . . . . ?
N1 C11 C12 C121 0.9(6) . . . . ?
N1 C11 C12 C13 -178.0(4) . . . . ?
N1 C11 C16 C15 178.0(4) . . . . ?
N1 C11 C16 C161 -0.6(6) . . . . ?
N1 C1 C2 C3 -66.2(6) . . . . ?
C11 N1 C1 C2 -156.1(4) . . . . ?
C11 C12 C121 C122 150.3(4) . . . . ?
C11 C12 C121 C123 -84.4(6) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C11 C16 C15 C14 -0.8(7) . . . . ?
C11 C16 C161 C162 113.1(5) . . . . ?
C11 C16 C161 C163 -125.0(5) . . . . ?
C53 C54 C55 Al5 -63.2(3) . . . . ?
C53 C54 C55 C51 -0.8(5) . . . . ?
C53 C54 C55 C551 178.1(4) . . . . ?
C21 N2 C3 C2 163.3(4) . . . . ?
C21 C26 C261 C262 134.9(5) . . . . ?
C21 C26 C261 C263 -100.2(5) . . . . ?
C21 C26 C25 C24 0.2(7) . . . . ?
C21 C22 C23 C24 1.5(7) . . . . ?
C21 C22 C221 C222 102.7(6) . . . . ?
C21 C22 C221 C223 -133.0(5) . . . . ?
C35 C34 C33 Al3 63.8(3) . . . . ?
C35 C34 C33 C32 0.3(5) . . . . ?
C35 C34 C33 C331 -176.7(5) . . . . ?
C35 C31 C32 Al3 -62.4(3) . . . . ?
C35 C31 C32 C33 0.0(5) . . . . ?
C35 C31 C32 C321 175.8(5) . . . . ?
C12 C11 C16 C15 1.5(6) . . . . ?
C12 C11 C16 C161 -177.2(4) . . . . ?
C12 C13 C14 C15 0.1(7) . . . . ?
C26 C21 C22 C23 -3.0(6) . . . . ?
C26 C21 C22 C221 177.1(4) . . . . ?
C34 C35 C31 Al3 -64.0(3) . . . . ?
C34 C35 C31 C32 0.2(5) . . . . ?
C34 C35 C31 C311 176.2(5) . . . . ?
C34 C33 C32 Al3 62.0(3) . . . . ?
C34 C33 C32 C31 -0.2(5) . . . . ?
C34 C33 C32 C321 -175.9(5) . . . . ?
C54 C53 C52 Al5 63.0(3) . . . . ?
C54 C53 C52 C51 -0.5(5) . . . . ?
C54 C53 C52 C521 -179.9(4) . . . . ?
C52 C53 C54 Al5 -62.4(3) . . . . ?
C52 C53 C54 C55 0.8(5) . . . . ?
C52 C53 C54 C541 178.2(4) . . . . ?
C52 C51 C55 Al5 63.7(3) . . . . ?
C52 C51 C55 C54 0.5(5) . . . . ?
C52 C51 C55 C551 -178.4(4) . . . . ?
C55 C51 C52 Al5 -64.2(3) . . . . ?
C55 C51 C52 C53 0.0(5) . . . . ?
C55 C51 C52 C521 179.4(4) . . . . ?
C3 N2 C21 C26 -83.4(5) . . . . ?
C3 N2 C21 C22 93.4(5) . . . . ?
C16 C11 C12 C121 177.5(4) . . . . ?
C16 C11 C12 C13 -1.4(6) . . . . ?
C16 C15 C14 C13 0.0(7) . . . . ?
C22 C21 C26 C261 -179.0(4) . . . . ?
C22 C21 C26 C25 2.2(6) . . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
C31 C35 C34 Al3 64.6(3) . . . . ?
C31 C35 C34 C33 -0.3(5) . . . . ?
C31 C35 C34 C341 179.9(4) . . . . ?
C121 C12 C13 C14 -178.3(4) . . . . ?
C15 C16 C161 C162 -65.5(6) . . . . ?
C15 C16 C161 C163 56.4(6) . . . . ?
C13 C12 C121 C122 -30.8(6) . . . . ?
C13 C12 C121 C123 94.5(6) . . . . ?
C45 C44 C43 Al4 64.1(3) . . . . ?
C45 C44 C43 C42 1.1(5) . . . . ?
C45 C44 C43 C431 -179.0(5) . . . . ?
C41 C42 C43 Al4 -64.2(3) . . . . ?
C41 C42 C43 C44 -1.0(5) . . . . ?
C41 C42 C43 C431 179.1(5) . . . . ?
C41 C45 C44 Al4 62.9(3) . . . . ?
C41 C45 C44 C43 -0.9(5) . . . . ?
C41 C45 C44 C441 -176.9(4) . . . . ?
C1 N1 C11 C12 101.4(5) . . . . ?
C1 N1 C11 C16 -75.2(5) . . . . ?
C44 C45 C41 Al4 -62.6(3) . . . . ?
C44 C45 C41 C42 0.3(5) . . . . ?
C44 C45 C41 C411 177.2(5) . . . . ?
C161 C16 C15 C14 177.9(4) . . . . ?
C511 C51 C52 Al5 118.3(5) . . . . ?
C511 C51 C52 C53 -177.4(4) . . . . ?
C511 C51 C52 C521 1.9(7) . . . . ?
C511 C51 C55 Al5 -118.9(5) . . . . ?
C511 C51 C55 C54 178.0(4) . . . . ?
C511 C51 C55 C551 -1.0(7) . . . . ?
C261 C26 C25 C24 -178.6(4) . . . . ?
C351 C35 C34 Al3 -115.3(5) . . . . ?
C351 C35 C34 C33 179.8(4) . . . . ?
C351 C35 C34 C341 0.0(7) . . . . ?
C351 C35 C31 Al3 115.9(5) . . . . ?
C351 C35 C31 C32 -179.9(4) . . . . ?
C351 C35 C31 C311 -3.9(8) . . . . ?
C43 C42 C41 Al4 64.1(3) . . . . ?
C43 C42 C41 C45 0.4(5) . . . . ?
C43 C42 C41 C411 -176.6(5) . . . . ?
C531 C53 C54 Al5 117.3(4) . . . . ?
C531 C53 C54 C55 -179.4(4) . . . . ?
C531 C53 C54 C541 -2.0(7) . . . . ?
C531 C53 C52 Al5 -116.8(4) . . . . ?
C531 C53 C52 C51 179.7(4) . . . . ?
C531 C53 C52 C521 0.4(7) . . . . ?
C541 C54 C55 Al5 119.4(5) . . . . ?
C541 C54 C55 C51 -178.2(4) . . . . ?
C541 C54 C55 C551 0.7(7) . . . . ?
C23 C22 C221 C222 -77.2(6) . . . . ?
C23 C22 C221 C223 47.1(7) . . . . ?
C23 C24 C25 C26 -1.8(8) . . . . ?
C221 C22 C23 C24 -178.6(4) . . . . ?
C25 C26 C261 C262 -46.3(6) . . . . ?
C25 C26 C261 C263 78.6(6) . . . . ?
C341 C34 C33 Al3 -116.4(5) . . . . ?
C341 C34 C33 C32 -179.9(4) . . . . ?
C341 C34 C33 C331 3.0(8) . . . . ?
C451 C45 C41 Al4 117.7(5) . . . . ?
C451 C45 C41 C42 -179.4(5) . . . . ?
C451 C45 C41 C411 -2.5(8) . . . . ?
C451 C45 C44 Al4 -117.4(5) . . . . ?
C451 C45 C44 C43 178.8(4) . . . . ?
C451 C45 C44 C441 2.8(8) . . . . ?
C311 C31 C32 Al3 121.5(5) . . . . ?
C311 C31 C32 C33 -176.1(4) . . . . ?
C311 C31 C32 C321 -0.3(8) . . . . ?
C331 C33 C32 Al3 -121.1(5) . . . . ?
C331 C33 C32 C31 176.8(5) . . . . ?
C331 C33 C32 C321 1.1(8) . . . . ?
C441 C44 C43 Al4 -119.9(5) . . . . ?
C441 C44 C43 C42 177.2(5) . . . . ?
C441 C44 C43 C431 -2.9(8) . . . . ?
C6 C5 C4 C6 -0.6(10) . . . 2_776 ?
C4 C5 C6 C4 0.6(10) . . . 2_776 ?
C421 C42 C41 Al4 -114.0(5) . . . . ?
C421 C42 C41 C45 -177.7(5) . . . . ?
C421 C42 C41 C411 5.2(8) . . . . ?
C421 C42 C43 Al4 113.9(5) . . . . ?
C421 C42 C43 C44 177.2(5) . . . . ?
C421 C42 C43 C431 -2.7(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mono_pcr_2025_203_a
_audit_block_doi                 10.5517/ccdc.csd.cc2qyrr6
_database_code_depnum_ccdc_archive 'CCDC 2531049'
loop_
_audit_author_name
_audit_author_address
'Paris Reuel'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-02-13 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2026-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H86 Al2 D6 N4, 1[C6H14]'
_chemical_formula_sum            'C70 H100 Al2 D6 N4'
_chemical_formula_weight         1063.58
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.3950(7)
_cell_length_b                   10.6767(7)
_cell_length_c                   24.4982(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.873(3)
_cell_angle_gamma                90
_cell_volume                     3203.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6536
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      67.257
_cell_measurement_theta_min      3.652
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.6679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.8946.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.185
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36651
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.711
_diffrn_reflns_theta_min         3.785
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                7994
_reflns_number_total             11332
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.42(10)
_refine_ls_extinction_coef       0.0042(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11332
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0773
_refine_ls_restrained_S_all      1.066
_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)+(0.0786P)²+4.5135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2085
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57825
 0.42175
2.a Ternary CH refined with riding coordinates:
 C1(D1), C321(H321), C221(H221), C161(H161), C421(H421), C4(D4), C461(H461),
 C261(H261), C121(H121), C361(H361)
2.b Secondary CH2 refined with riding coordinates:
 C113(H11A,H11B), C112(H11C,H11D), C214(H21A,H21B), C212(H21C,H21D), C114(H11E,
 H11F), C213(H21E,H21F)
2.c Aromatic/amide H refined with riding coordinates:
 C33(H33), C34(H34), C23(H23), C3(D3), C43(H43), C44(H44), C2(D2), C45(H45),
 C5(D5), C6(D6), C35(H35), C15(H15), C24(H24), C13(H13), C14(H14), C25(H25)
2.d Idealised Me refined as rotating group:
 C262(H26A,H26B,H26C), C463(H46A,H46B,H46C), C322(H32A,H32B,H32C), C223(H22A,
 H22B,H22C), C462(H46D,H46E,H46F), C222(H22D,H22E,H22F), C123(H12A,H12B,H12C),
 C362(H36A,H36B,H36C), C215(H21G,H21H,H21I), C423(H42A,H42B,H42C), C363(H36D,
 H36E,H36F), C162(H16A,H16B,H16C), C163(H16D,H16E,H16F), C115(H11G,H11H,H11I),
 C122(H12D,H12E,H12F), C263(H26D,H26E,H26F), C323(H32D,H32E,H32F), C422(H42D,
 H42E,H42F)
;
_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
Al2 Al 0.52318(18) 0.2521(2) 0.55404(9) 0.0296(6) Uani 1 1 d . . . . .
Al1 Al 0.48943(19) 0.2562(2) 0.44921(10) 0.0309(6) Uani 1 1 d . . . . .
N3 N 0.4339(5) 0.2966(7) 0.6089(3) 0.0331(16) Uani 1 1 d . . . . .
N4 N 0.5990(6) 0.3678(7) 0.6081(3) 0.0348(17) Uani 1 1 d . . . . .
N1 N 0.4171(5) 0.3767(7) 0.3978(3) 0.0297(15) Uani 1 1 d . . . . .
C32 C 0.2338(7) 0.2941(9) 0.6038(4) 0.035(2) Uani 1 1 d . . . . .
C113 C 0.6092(7) 0.5728(8) 0.3518(4) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.591632 0.605541 0.387169 0.046 Uiso 1 1 calc R U . . .
H11B H 0.678756 0.526006 0.360048 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1422(8) 0.2531(8) 0.6261(4) 0.040(2) Uani 1 1 d . . . . .
H33 H 0.071068 0.274530 0.608246 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6633(7) 0.1986(8) 0.3234(3) 0.0304(18) Uani 1 1 d . . . . .
N2 N 0.5811(6) 0.3079(6) 0.3957(3) 0.0304(16) Uani 1 1 d . . . . .
C111 C 0.5042(7) 0.3881(8) 0.3709(4) 0.035(2) Uani 1 1 d . . . . .
C11 C 0.3123(7) 0.4378(8) 0.3815(3) 0.0315(19) Uani 1 1 d . . . . .
C16 C 0.2913(8) 0.5576(8) 0.4009(4) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.1543(8) 0.1826(10) 0.6732(4) 0.047(3) Uani 1 1 d . . . . .
H34 H 0.091434 0.159069 0.688610 0.057 Uiso 1 1 calc R U . . .
C31 C 0.3373(7) 0.2610(8) 0.6323(4) 0.0316(19) Uani 1 1 d . . . . .
C23 C 0.7593(8) 0.1537(9) 0.3057(4) 0.044(2) Uani 1 1 d . . . . .
H23 H 0.752853 0.105666 0.272736 0.052 Uiso 1 1 calc R U . . .
C3 C 0.4349(8) 0.0285(8) 0.5387(4) 0.041(2) Uani 1 1 d . . . . .
D3 D 0.389675 0.002449 0.564574 0.049 Uiso 1 1 calc R U . . .
C1 C 0.4629(8) 0.0735(9) 0.4423(4) 0.042(2) Uani 1 1 d . . . . .
D1 D 0.432515 0.046336 0.403967 0.051 Uiso 1 1 calc R U . . .
C321 C 0.2202(7) 0.3720(9) 0.5524(4) 0.035(2) Uani 1 1 d . . . . .
H321 H 0.293468 0.407881 0.549080 0.042 Uiso 1 1 calc R U . . .
C42 C 0.7822(7) 0.3506(9) 0.6577(3) 0.034(2) Uani 1 1 d . . . . .
C43 C 0.8869(8) 0.4009(9) 0.6699(4) 0.044(2) Uani 1 1 d . . . . .
H43 H 0.942299 0.352617 0.691362 0.053 Uiso 1 1 calc R U . . .
C112 C 0.5187(7) 0.4810(8) 0.3275(3) 0.036(2) Uani 1 1 d . . . . .
H11C H 0.449655 0.526875 0.315788 0.043 Uiso 1 1 calc R U . . .
H11D H 0.539476 0.437914 0.294898 0.043 Uiso 1 1 calc R U . . .
C44 C 0.9129(7) 0.5160(9) 0.6523(4) 0.042(2) Uani 1 1 d . . . . .
H44 H 0.985556 0.546545 0.660471 0.051 Uiso 1 1 calc R U . . .
C262 C 0.8779(8) 0.4828(8) 0.4522(4) 0.042(2) Uani 1 1 d . . . . .
H26A H 0.884251 0.531998 0.486325 0.063 Uiso 1 1 calc R U . . .
H26B H 0.854488 0.537504 0.420440 0.063 Uiso 1 1 calc R U . . .
H26C H 0.948812 0.445662 0.448820 0.063 Uiso 1 1 calc R U . . .
C463 C 0.6634(7) 0.6603(10) 0.5199(4) 0.044(2) Uani 1 1 d . . . . .
H46A H 0.607893 0.718527 0.501941 0.067 Uiso 1 1 calc R U . . .
H46B H 0.662123 0.583456 0.497980 0.067 Uiso 1 1 calc R U . . .
H46C H 0.735629 0.699342 0.522856 0.067 Uiso 1 1 calc R U . . .
C221 C 0.5541(7) 0.1639(8) 0.2909(4) 0.0352(19) Uani 1 1 d . . . . .
H221 H 0.497380 0.212260 0.306901 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7015(7) 0.4246(8) 0.6264(4) 0.0342(19) Uani 1 1 d . . . . .
C322 C 0.1848(7) 0.2930(11) 0.5014(4) 0.048(3) Uani 1 1 d . . . . .
H32A H 0.239208 0.227441 0.498952 0.072 Uiso 1 1 calc R U . . .
H32B H 0.178235 0.346131 0.468454 0.072 Uiso 1 1 calc R U . . .
H32C H 0.114018 0.254201 0.503835 0.072 Uiso 1 1 calc R U . . .
C211 C 0.5133(6) 0.3727(8) 0.6346(3) 0.0288(18) Uani 1 1 d . . . . .
C214 C 0.3754(7) 0.6179(8) 0.7168(3) 0.0432(19) Uani 1 1 d . . . . .
H21A H 0.442063 0.646294 0.741237 0.052 Uiso 1 1 calc R U . . .
H21B H 0.331505 0.693056 0.704547 0.052 Uiso 1 1 calc R U . . .
C223 C 0.5282(9) 0.0224(9) 0.2970(4) 0.053(3) Uani 1 1 d . . . . .
H22A H 0.452336 0.005990 0.280516 0.079 Uiso 1 1 calc R U . . .
H22B H 0.538451 0.000049 0.336302 0.079 Uiso 1 1 calc R U . . .
H22C H 0.577304 -0.027891 0.278164 0.079 Uiso 1 1 calc R U . . .
C161 C 0.3795(7) 0.6366(8) 0.4345(4) 0.039(2) Uani 1 1 d . . . . .
H161 H 0.449225 0.587787 0.440327 0.047 Uiso 1 1 calc R U . . .
C462 C 0.6207(9) 0.7504(8) 0.6076(4) 0.045(2) Uani 1 1 d . . . . .
H46D H 0.602285 0.730103 0.644057 0.068 Uiso 1 1 calc R U . . .
H46E H 0.560405 0.797307 0.586280 0.068 Uiso 1 1 calc R U . . .
H46F H 0.687165 0.801423 0.611942 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6731(7) 0.2716(8) 0.3727(3) 0.033(2) Uani 1 1 d . . . . .
C421 C 0.7562(8) 0.2205(9) 0.6780(4) 0.044(2) Uani 1 1 d . . . . .
H421 H 0.677012 0.203219 0.665338 0.052 Uiso 1 1 calc R U . . .
C212 C 0.4992(7) 0.4555(8) 0.6823(3) 0.035(2) Uani 1 1 d . . . . .
H21C H 0.569007 0.498602 0.695623 0.042 Uiso 1 1 calc R U . . .
H21D H 0.480311 0.403447 0.712931 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3952(8) 0.0325(8) 0.4850(4) 0.038(2) Uani 1 1 d . . . . .
D2 D 0.321528 0.008448 0.473186 0.046 Uiso 1 1 calc R U . . .
C45 C 0.8313(8) 0.5883(9) 0.6223(4) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.848665 0.670293 0.611273 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5533(7) 0.0660(8) 0.5584(3) 0.0312(18) Uani 1 1 d . . . . .
D4 D 0.583452 0.035336 0.596258 0.037 Uiso 1 1 calc R U . . .
C222 C 0.5432(9) 0.1992(10) 0.2297(4) 0.055(3) Uani 1 1 d . . . . .
H22D H 0.596597 0.151773 0.212408 0.082 Uiso 1 1 calc R U . . .
H22E H 0.556805 0.289077 0.226357 0.082 Uiso 1 1 calc R U . . .
H22F H 0.469360 0.179313 0.211284 0.082 Uiso 1 1 calc R U . . .
C461 C 0.6396(8) 0.6290(8) 0.5770(4) 0.038(2) Uani 1 1 d . . . . .
H461 H 0.569179 0.581609 0.571976 0.045 Uiso 1 1 calc R U . . .
C261 C 0.7930(8) 0.3780(9) 0.4538(4) 0.040(2) Uani 1 1 d . . . . .
H261 H 0.721131 0.416725 0.457751 0.048 Uiso 1 1 calc R U . . .
C5 C 0.6199(8) 0.0304(8) 0.5149(4) 0.041(2) Uani 1 1 d . . . . .
D5 D 0.694210 0.007515 0.525617 0.049 Uiso 1 1 calc R U . . .
C12 C 0.2294(7) 0.3658(8) 0.3492(4) 0.038(2) Uani 1 1 d . . . . .
C123 C 0.2378(11) 0.2416(12) 0.2645(5) 0.070(4) Uani 1 1 d . . . . .
H12A H 0.161196 0.257791 0.249364 0.105 Uiso 1 1 calc R U . . .
H12B H 0.259915 0.160592 0.250947 0.105 Uiso 1 1 calc R U . . .
H12C H 0.283692 0.307980 0.252677 0.105 Uiso 1 1 calc R U . . .
C46 C 0.7248(6) 0.5443(8) 0.6077(3) 0.0329(19) Uani 1 1 d . . . . .
C36 C 0.3497(8) 0.1827(9) 0.6791(4) 0.038(2) Uani 1 1 d . . . . .
C114 C 0.6261(7) 0.6832(8) 0.3148(4) 0.047(2) Uani 1 1 d . . . . .
H11E H 0.557793 0.732316 0.306665 0.056 Uiso 1 1 calc R U . . .
H11F H 0.645208 0.652379 0.279377 0.056 Uiso 1 1 calc R U . . .
C213 C 0.4090(7) 0.5539(8) 0.6661(3) 0.0354(19) Uani 1 1 d . . . . .
H21E H 0.435474 0.617926 0.642158 0.042 Uiso 1 1 calc R U . . .
H21F H 0.344348 0.512725 0.644723 0.042 Uiso 1 1 calc R U . . .
C6 C 0.5777(7) 0.0297(8) 0.4611(4) 0.0348(19) Uani 1 1 d . . . . .
D6 D 0.620761 0.001407 0.434635 0.042 Uiso 1 1 calc R U . . .
C362 C 0.4700(8) -0.0079(9) 0.6995(4) 0.050(2) Uani 1 1 d . . . . .
H36A H 0.540975 -0.037252 0.718331 0.075 Uiso 1 1 calc R U . . .
H36B H 0.463218 -0.026624 0.659966 0.075 Uiso 1 1 calc R U . . .
H36C H 0.411515 -0.050392 0.715024 0.075 Uiso 1 1 calc R U . . .
C215 C 0.3097(8) 0.5343(9) 0.7499(4) 0.063(3) Uani 1 1 d . . . . .
H21G H 0.246660 0.500068 0.725358 0.095 Uiso 1 1 calc R U . . .
H21H H 0.284366 0.583524 0.779184 0.095 Uiso 1 1 calc R U . . .
H21I H 0.355894 0.465379 0.766393 0.095 Uiso 1 1 calc R U . . .
C121 C 0.2511(8) 0.2390(9) 0.3269(4) 0.044(2) Uani 1 1 d . . . . .
H121 H 0.329798 0.220163 0.340268 0.052 Uiso 1 1 calc R U . . .
C423 C 0.8234(9) 0.1189(11) 0.6536(5) 0.057(3) Uani 1 1 d . . . . .
H42A H 0.901167 0.131272 0.667386 0.086 Uiso 1 1 calc R U . . .
H42B H 0.810805 0.125081 0.613222 0.086 Uiso 1 1 calc R U . . .
H42C H 0.800836 0.035975 0.664736 0.086 Uiso 1 1 calc R U . . .
C35 C 0.2578(7) 0.1444(9) 0.6994(4) 0.042(2) Uani 1 1 d . . . . .
H35 H 0.264308 0.092008 0.731060 0.050 Uiso 1 1 calc R U . . .
C15 C 0.1843(8) 0.6053(9) 0.3886(4) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.168605 0.686591 0.401012 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8610(7) 0.1767(9) 0.3341(4) 0.044(2) Uani 1 1 d . . . . .
H24 H 0.924225 0.143762 0.321829 0.052 Uiso 1 1 calc R U . . .
C363 C 0.4752(7) 0.1592(9) 0.7696(4) 0.047(2) Uani 1 1 d . . . . .
H36D H 0.466136 0.249070 0.775801 0.070 Uiso 1 1 calc R U . . .
H36E H 0.548346 0.133042 0.786837 0.070 Uiso 1 1 calc R U . . .
H36F H 0.420230 0.112350 0.786013 0.070 Uiso 1 1 calc R U . . .
C162 C 0.3968(10) 0.7571(8) 0.4018(5) 0.051(3) Uani 1 1 d . . . . .
H16A H 0.329536 0.806805 0.396648 0.076 Uiso 1 1 calc R U . . .
H16B H 0.415407 0.734306 0.365584 0.076 Uiso 1 1 calc R U . . .
H16C H 0.456365 0.806370 0.422276 0.076 Uiso 1 1 calc R U . . .
C163 C 0.3498(9) 0.6725(10) 0.4916(4) 0.051(3) Uani 1 1 d . . . . .
H16D H 0.406968 0.726471 0.511235 0.076 Uiso 1 1 calc R U . . .
H16E H 0.343611 0.596361 0.513278 0.076 Uiso 1 1 calc R U . . .
H16F H 0.279963 0.717304 0.486478 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1251(7) 0.4185(10) 0.3385(4) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.067833 0.373474 0.316686 0.055 Uiso 1 1 calc R U . . .
C14 C 0.1034(9) 0.5365(10) 0.3592(4) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.031095 0.568824 0.352685 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8693(8) 0.2492(8) 0.3812(4) 0.041(2) Uani 1 1 d . . . . .
H25 H 0.939854 0.266344 0.400948 0.049 Uiso 1 1 calc R U . . .
C115 C 0.7176(8) 0.7662(9) 0.3435(5) 0.066(3) Uani 1 1 d . . . . .
H11G H 0.736005 0.829683 0.317589 0.099 Uiso 1 1 calc R U . . .
H11H H 0.782071 0.714798 0.356257 0.099 Uiso 1 1 calc R U . . .
H11I H 0.693526 0.807570 0.375295 0.099 Uiso 1 1 calc R U . . .
C122 C 0.1854(9) 0.1345(10) 0.3489(5) 0.057(3) Uani 1 1 d . . . . .
H12D H 0.202266 0.132029 0.389307 0.085 Uiso 1 1 calc R U . . .
H12E H 0.204552 0.053969 0.333731 0.085 Uiso 1 1 calc R U . . .
H12F H 0.107233 0.150369 0.337772 0.085 Uiso 1 1 calc R U . . .
C361 C 0.4609(8) 0.1332(9) 0.7076(4) 0.044(2) Uani 1 1 d . . . . .
H361 H 0.520539 0.176136 0.691566 0.053 Uiso 1 1 calc R U . . .
C263 C 0.8311(8) 0.2938(10) 0.5049(4) 0.047(3) Uani 1 1 d . . . . .
H26D H 0.775405 0.230024 0.507985 0.071 Uiso 1 1 calc R U . . .
H26E H 0.841730 0.345456 0.538405 0.071 Uiso 1 1 calc R U . . .
H26F H 0.899990 0.252773 0.500673 0.071 Uiso 1 1 calc R U . . .
C323 C 0.1427(7) 0.4822(10) 0.5560(5) 0.052(3) Uani 1 1 d . . . . .
H32D H 0.069303 0.450418 0.558079 0.078 Uiso 1 1 calc R U . . .
H32E H 0.140469 0.534883 0.523054 0.078 Uiso 1 1 calc R U . . .
H32F H 0.168717 0.531861 0.589025 0.078 Uiso 1 1 calc R U . . .
C26 C 0.7790(7) 0.2981(9) 0.4009(3) 0.035(2) Uani 1 1 d . . . . .
C422 C 0.7775(10) 0.2134(12) 0.7416(4) 0.061(3) Uani 1 1 d . . . . .
H42D H 0.754118 0.131491 0.753558 0.091 Uiso 1 1 calc R U . . .
H42E H 0.736191 0.279562 0.756918 0.091 Uiso 1 1 calc R U . . .
H42F H 0.855608 0.224655 0.754793 0.091 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
Al2 Al1 2.538(2) . ?
Al2 N3 1.928(8) . ?
Al2 N4 1.944(8) . ?
Al2 C211 2.375(8) . ?
Al2 C4 2.021(9) . ?
Al1 N1 1.924(7) . ?
Al1 N2 1.942(7) . ?
Al1 C111 2.409(9) . ?
Al1 C1 1.981(10) . ?
N3 C31 1.455(10) . ?
N3 C211 1.354(11) . ?
N4 C41 1.417(11) . ?
N4 C211 1.328(10) . ?
N1 C111 1.353(10) . ?
N1 C11 1.453(10) . ?
C32 C33 1.403(12) . ?
C32 C31 1.408(12) . ?
C32 C321 1.497(12) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C113 C112 1.538(12) . ?
C113 C114 1.521(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(13) . ?
C22 C23 1.411(12) . ?
C22 C221 1.507(12) . ?
C22 C21 1.426(12) . ?
N2 C111 1.353(11) . ?
N2 C21 1.403(11) . ?
C111 C112 1.485(12) . ?
C11 C16 1.402(12) . ?
C11 C12 1.423(12) . ?
C16 C161 1.520(12) . ?
C16 C15 1.409(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.403(14) . ?
C31 C36 1.407(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.365(14) . ?
C3 D3 0.9500 . ?
C3 C2 1.333(13) . ?
C3 C4 1.527(13) . ?
C1 D1 1.0000 . ?
C1 C2 1.502(13) . ?
C1 C6 1.501(12) . ?
C321 H321 1.0000 . ?
C321 C322 1.516(13) . ?
C321 C323 1.530(13) . ?
C42 C43 1.394(12) . ?
C42 C41 1.404(12) . ?
C42 C421 1.527(13) . ?
C43 H43 0.9500 . ?
C43 C44 1.357(14) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C44 H44 0.9500 . ?
C44 C45 1.390(13) . ?
C262 H26A 0.9800 . ?
C262 H26B 0.9800 . ?
C262 H26C 0.9800 . ?
C262 C261 1.540(12) . ?
C463 H46A 0.9800 . ?
C463 H46B 0.9800 . ?
C463 H46C 0.9800 . ?
C463 C461 1.509(12) . ?
C221 H221 1.0000 . ?
C221 C223 1.557(13) . ?
C221 C222 1.531(13) . ?
C41 C46 1.403(12) . ?
C322 H32A 0.9800 . ?
C322 H32B 0.9800 . ?
C322 H32C 0.9800 . ?
C211 C212 1.498(11) . ?
C214 H21A 0.9900 . ?
C214 H21B 0.9900 . ?
C214 C213 1.529(11) . ?
C214 C215 1.524(11) . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C161 H161 1.0000 . ?
C161 C162 1.548(13) . ?
C161 C163 1.549(13) . ?
C462 H46D 0.9800 . ?
C462 H46E 0.9800 . ?
C462 H46F 0.9800 . ?
C462 C461 1.534(12) . ?
C21 C26 1.415(12) . ?
C421 H421 1.0000 . ?
C421 C423 1.543(14) . ?
C421 C422 1.541(14) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C212 C213 1.541(11) . ?
C2 D2 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.395(12) . ?
C4 D4 1.0000 . ?
C4 C5 1.495(11) . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C461 H461 1.0000 . ?
C461 C46 1.502(12) . ?
C261 H261 1.0000 . ?
C261 C263 1.556(13) . ?
C261 C26 1.538(12) . ?
C5 D5 0.9500 . ?
C5 C6 1.341(12) . ?
C12 C121 1.500(13) . ?
C12 C13 1.397(12) . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C123 C121 1.513(14) . ?
C36 C35 1.374(12) . ?
C36 C361 1.539(13) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C114 C115 1.523(12) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C6 D6 0.9500 . ?
C362 H36A 0.9800 . ?
C362 H36B 0.9800 . ?
C362 H36C 0.9800 . ?
C362 C361 1.526(14) . ?
C215 H21G 0.9800 . ?
C215 H21H 0.9800 . ?
C215 H21I 0.9800 . ?
C121 H121 1.0000 . ?
C121 C122 1.528(14) . ?
C423 H42A 0.9800 . ?
C423 H42B 0.9800 . ?
C423 H42C 0.9800 . ?
C35 H35 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.356(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(13) . ?
C363 H36D 0.9800 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C363 C361 1.528(13) . ?
C162 H16A 0.9800 . ?
C162 H16B 0.9800 . ?
C162 H16C 0.9800 . ?
C163 H16D 0.9800 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.400(14) . ?
C14 H14 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.388(12) . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C361 H361 1.0000 . ?
C263 H26D 0.9800 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C323 H32D 0.9800 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C422 H42D 0.9800 . ?
C422 H42E 0.9800 . ?
C422 H42F 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
N3 Al2 Al1 132.7(2) . . ?
N3 Al2 N4 68.7(3) . . ?
N3 Al2 C211 34.7(3) . . ?
N3 Al2 C4 109.1(3) . . ?
N4 Al2 Al1 131.7(2) . . ?
N4 Al2 C211 34.0(3) . . ?
N4 Al2 C4 121.5(3) . . ?
C211 Al2 Al1 144.1(2) . . ?
C4 Al2 Al1 94.1(3) . . ?
C4 Al2 C211 121.5(3) . . ?
N1 Al1 Al2 131.4(2) . . ?
N1 Al1 N2 68.3(3) . . ?
N1 Al1 C111 34.1(3) . . ?
N1 Al1 C1 123.3(4) . . ?
N2 Al1 Al2 131.7(2) . . ?
N2 Al1 C111 34.2(3) . . ?
N2 Al1 C1 109.2(4) . . ?
C111 Al1 Al2 142.6(2) . . ?
C1 Al1 Al2 93.9(3) . . ?
C1 Al1 C111 122.7(4) . . ?
C31 N3 Al2 143.7(6) . . ?
C211 N3 Al2 91.0(5) . . ?
C211 N3 C31 123.9(7) . . ?
C41 N4 Al2 143.5(6) . . ?
C211 N4 Al2 91.0(5) . . ?
C211 N4 C41 125.0(7) . . ?
C111 N1 Al1 93.0(5) . . ?
C111 N1 C11 125.0(7) . . ?
C11 N1 Al1 141.9(5) . . ?
C33 C32 C31 117.3(9) . . ?
C33 C32 C321 120.5(8) . . ?
C31 C32 C321 122.2(8) . . ?
H11A C113 H11B 107.5 . . ?
C112 C113 H11A 108.5 . . ?
C112 C113 H11B 108.5 . . ?
C114 C113 H11A 108.5 . . ?
C114 C113 H11B 108.5 . . ?
C114 C113 C112 115.1(7) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(10) . . ?
C34 C33 H33 119.7 . . ?
C23 C22 C221 119.0(8) . . ?
C23 C22 C21 118.7(8) . . ?
C21 C22 C221 122.2(8) . . ?
C111 N2 Al1 92.2(5) . . ?
C111 N2 C21 123.7(7) . . ?
C21 N2 Al1 142.1(6) . . ?
N1 C111 Al1 52.9(4) . . ?
N1 C111 N2 106.5(7) . . ?
N1 C111 C112 127.0(8) . . ?
N2 C111 Al1 53.7(4) . . ?
N2 C111 C112 126.1(8) . . ?
C112 C111 Al1 173.1(6) . . ?
C16 C11 N1 121.5(8) . . ?
C16 C11 C12 121.7(8) . . ?
C12 C11 N1 116.6(7) . . ?
C11 C16 C161 122.3(8) . . ?
C11 C16 C15 118.4(9) . . ?
C15 C16 C161 119.4(8) . . ?
C33 C34 H34 119.4 . . ?
C33 C34 C35 121.3(9) . . ?
C35 C34 H34 119.4 . . ?
C32 C31 N3 118.7(8) . . ?
C36 C31 N3 118.9(8) . . ?
C36 C31 C32 122.0(8) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 C22 122.5(9) . . ?
C24 C23 H23 118.7 . . ?
C2 C3 D3 120.2 . . ?
C2 C3 C4 119.6(8) . . ?
C4 C3 D3 120.2 . . ?
Al1 C1 D1 113.5 . . ?
C2 C1 Al1 109.4(6) . . ?
C2 C1 D1 113.5 . . ?
C6 C1 Al1 98.2(6) . . ?
C6 C1 D1 113.5 . . ?
C6 C1 C2 107.5(8) . . ?
C32 C321 H321 107.2 . . ?
C32 C321 C322 111.4(8) . . ?
C32 C321 C323 111.7(8) . . ?
C322 C321 H321 107.2 . . ?
C322 C321 C323 111.7(8) . . ?
C323 C321 H321 107.2 . . ?
C43 C42 C41 117.5(9) . . ?
C43 C42 C421 121.1(8) . . ?
C41 C42 C421 121.4(8) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.6(9) . . ?
C44 C43 H43 118.7 . . ?
C113 C112 H11C 110.1 . . ?
C113 C112 H11D 110.1 . . ?
C111 C112 C113 108.1(7) . . ?
C111 C112 H11C 110.1 . . ?
C111 C112 H11D 110.1 . . ?
H11C C112 H11D 108.4 . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.9(9) . . ?
C45 C44 H44 120.6 . . ?
H26A C262 H26B 109.5 . . ?
H26A C262 H26C 109.5 . . ?
H26B C262 H26C 109.5 . . ?
C261 C262 H26A 109.5 . . ?
C261 C262 H26B 109.5 . . ?
C261 C262 H26C 109.5 . . ?
H46A C463 H46B 109.5 . . ?
H46A C463 H46C 109.5 . . ?
H46B C463 H46C 109.5 . . ?
C461 C463 H46A 109.5 . . ?
C461 C463 H46B 109.5 . . ?
C461 C463 H46C 109.5 . . ?
C22 C221 H221 107.1 . . ?
C22 C221 C223 111.7(8) . . ?
C22 C221 C222 113.1(8) . . ?
C223 C221 H221 107.1 . . ?
C222 C221 H221 107.1 . . ?
C222 C221 C223 110.2(8) . . ?
C42 C41 N4 117.4(8) . . ?
C46 C41 N4 120.4(7) . . ?
C46 C41 C42 121.7(8) . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32B 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
N3 C211 Al2 54.3(4) . . ?
N3 C211 C212 123.5(7) . . ?
N4 C211 Al2 54.9(4) . . ?
N4 C211 N3 109.2(7) . . ?
N4 C211 C212 127.1(7) . . ?
C212 C211 Al2 174.9(6) . . ?
H21A C214 H21B 107.7 . . ?
C213 C214 H21A 108.8 . . ?
C213 C214 H21B 108.8 . . ?
C215 C214 H21A 108.8 . . ?
C215 C214 H21B 108.8 . . ?
C215 C214 C213 113.8(7) . . ?
C221 C223 H22A 109.5 . . ?
C221 C223 H22B 109.5 . . ?
C221 C223 H22C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C16 C161 H161 108.7 . . ?
C16 C161 C162 109.0(8) . . ?
C16 C161 C163 112.0(8) . . ?
C162 C161 H161 108.7 . . ?
C162 C161 C163 109.5(7) . . ?
C163 C161 H161 108.7 . . ?
H46D C462 H46E 109.5 . . ?
H46D C462 H46F 109.5 . . ?
H46E C462 H46F 109.5 . . ?
C461 C462 H46D 109.5 . . ?
C461 C462 H46E 109.5 . . ?
C461 C462 H46F 109.5 . . ?
N2 C21 C22 121.6(8) . . ?
N2 C21 C26 119.9(8) . . ?
C26 C21 C22 118.3(8) . . ?
C42 C421 H421 108.2 . . ?
C42 C421 C423 111.0(8) . . ?
C42 C421 C422 111.3(9) . . ?
C423 C421 H421 108.2 . . ?
C422 C421 H421 108.2 . . ?
C422 C421 C423 109.8(9) . . ?
C211 C212 H21C 109.3 . . ?
C211 C212 H21D 109.3 . . ?
C211 C212 C213 111.6(7) . . ?
H21C C212 H21D 108.0 . . ?
C213 C212 H21C 109.3 . . ?
C213 C212 H21D 109.3 . . ?
C3 C2 C1 122.4(9) . . ?
C3 C2 D2 118.8 . . ?
C1 C2 D2 118.8 . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.0(9) . . ?
C46 C45 H45 119.0 . . ?
Al2 C4 D4 114.2 . . ?
C3 C4 Al2 94.6(5) . . ?
C3 C4 D4 114.2 . . ?
C5 C4 Al2 109.3(6) . . ?
C5 C4 C3 108.5(7) . . ?
C5 C4 D4 114.2 . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
C463 C461 C462 109.4(8) . . ?
C463 C461 H461 106.9 . . ?
C462 C461 H461 106.9 . . ?
C46 C461 C463 112.1(8) . . ?
C46 C461 C462 114.4(8) . . ?
C46 C461 H461 106.9 . . ?
C262 C261 H261 108.9 . . ?
C262 C261 C263 108.5(8) . . ?
C263 C261 H261 108.9 . . ?
C26 C261 C262 111.8(7) . . ?
C26 C261 H261 108.9 . . ?
C26 C261 C263 109.8(8) . . ?
C4 C5 D5 119.1 . . ?
C6 C5 C4 121.9(8) . . ?
C6 C5 D5 119.1 . . ?
C11 C12 C121 122.4(8) . . ?
C13 C12 C11 117.1(8) . . ?
C13 C12 C121 120.5(9) . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C121 C123 H12A 109.5 . . ?
C121 C123 H12B 109.5 . . ?
C121 C123 H12C 109.5 . . ?
C41 C46 C461 123.2(8) . . ?
C45 C46 C41 117.3(8) . . ?
C45 C46 C461 119.3(8) . . ?
C31 C36 C361 123.5(8) . . ?
C35 C36 C31 118.6(8) . . ?
C35 C36 C361 117.9(8) . . ?
C113 C114 H11E 109.7 . . ?
C113 C114 H11F 109.7 . . ?
C113 C114 C115 109.7(7) . . ?
H11E C114 H11F 108.2 . . ?
C115 C114 H11E 109.7 . . ?
C115 C114 H11F 109.7 . . ?
C214 C213 C212 111.9(7) . . ?
C214 C213 H21E 109.2 . . ?
C214 C213 H21F 109.2 . . ?
C212 C213 H21E 109.2 . . ?
C212 C213 H21F 109.2 . . ?
H21E C213 H21F 107.9 . . ?
C1 C6 D6 119.8 . . ?
C5 C6 C1 120.5(8) . . ?
C5 C6 D6 119.8 . . ?
H36A C362 H36B 109.5 . . ?
H36A C362 H36C 109.5 . . ?
H36B C362 H36C 109.5 . . ?
C361 C362 H36A 109.5 . . ?
C361 C362 H36B 109.5 . . ?
C361 C362 H36C 109.5 . . ?
C214 C215 H21G 109.5 . . ?
C214 C215 H21H 109.5 . . ?
C214 C215 H21I 109.5 . . ?
H21G C215 H21H 109.5 . . ?
H21G C215 H21I 109.5 . . ?
H21H C215 H21I 109.5 . . ?
C12 C121 C123 110.7(9) . . ?
C12 C121 H121 106.5 . . ?
C12 C121 C122 113.3(8) . . ?
C123 C121 H121 106.5 . . ?
C123 C121 C122 112.9(9) . . ?
C122 C121 H121 106.5 . . ?
C421 C423 H42A 109.5 . . ?
C421 C423 H42B 109.5 . . ?
C421 C423 H42C 109.5 . . ?
H42A C423 H42B 109.5 . . ?
H42A C423 H42C 109.5 . . ?
H42B C423 H42C 109.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(9) . . ?
C36 C35 H35 120.0 . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.8(9) . . ?
C14 C15 H15 119.6 . . ?
C23 C24 H24 120.9 . . ?
C23 C24 C25 118.1(9) . . ?
C25 C24 H24 120.9 . . ?
H36D C363 H36E 109.5 . . ?
H36D C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C361 C363 H36D 109.5 . . ?
C361 C363 H36E 109.5 . . ?
C361 C363 H36F 109.5 . . ?
C161 C162 H16A 109.5 . . ?
C161 C162 H16B 109.5 . . ?
C161 C162 H16C 109.5 . . ?
H16A C162 H16B 109.5 . . ?
H16A C162 H16C 109.5 . . ?
H16B C162 H16C 109.5 . . ?
C161 C163 H16D 109.5 . . ?
C161 C163 H16E 109.5 . . ?
C161 C163 H16F 109.5 . . ?
H16D C163 H16E 109.5 . . ?
H16D C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(9) . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 120.8(9) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.8(9) . . ?
C26 C25 H25 118.6 . . ?
C114 C115 H11G 109.5 . . ?
C114 C115 H11H 109.5 . . ?
C114 C115 H11I 109.5 . . ?
H11G C115 H11H 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C36 C361 H361 109.2 . . ?
C362 C361 C36 111.0(8) . . ?
C362 C361 C363 108.0(8) . . ?
C362 C361 H361 109.2 . . ?
C363 C361 C36 110.3(8) . . ?
C363 C361 H361 109.2 . . ?
C261 C263 H26D 109.5 . . ?
C261 C263 H26E 109.5 . . ?
C261 C263 H26F 109.5 . . ?
H26D C263 H26E 109.5 . . ?
H26D C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32E 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C21 C26 C261 119.9(8) . . ?
C25 C26 C21 119.4(8) . . ?
C25 C26 C261 120.6(8) . . ?
C421 C422 H42D 109.5 . . ?
C421 C422 H42E 109.5 . . ?
C421 C422 H42F 109.5 . . ?
H42D C422 H42E 109.5 . . ?
H42D C422 H42F 109.5 . . ?
H42E C422 H42F 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
Al2 N3 C31 C32 -79.6(12) . . . . ?
Al2 N3 C31 C36 93.2(12) . . . . ?
Al2 N3 C211 N4 -1.1(7) . . . . ?
Al2 N3 C211 C212 174.4(7) . . . . ?
Al2 N4 C41 C42 -76.0(12) . . . . ?
Al2 N4 C41 C46 95.8(11) . . . . ?
Al2 N4 C211 N3 1.1(7) . . . . ?
Al2 N4 C211 C212 -174.2(8) . . . . ?
Al2 C4 C5 C6 -70.9(10) . . . . ?
Al1 N1 C111 N2 1.6(7) . . . . ?
Al1 N1 C111 C112 -171.4(8) . . . . ?
Al1 N1 C11 C16 97.7(11) . . . . ?
Al1 N1 C11 C12 -76.9(11) . . . . ?
Al1 N2 C111 N1 -1.6(7) . . . . ?
Al1 N2 C111 C112 171.5(8) . . . . ?
Al1 N2 C21 C22 92.2(11) . . . . ?
Al1 N2 C21 C26 -82.4(12) . . . . ?
Al1 C1 C2 C3 -70.9(10) . . . . ?
Al1 C1 C6 C5 76.7(9) . . . . ?
N3 C31 C36 C35 -176.8(8) . . . . ?
N3 C31 C36 C361 0.7(13) . . . . ?
N3 C211 C212 C213 -62.2(11) . . . . ?
N4 C41 C46 C45 -172.7(8) . . . . ?
N4 C41 C46 C461 12.0(13) . . . . ?
N4 C211 C212 C213 112.4(10) . . . . ?
N1 C111 C112 C113 110.9(9) . . . . ?
N1 C11 C16 C161 6.9(13) . . . . ?
N1 C11 C16 C15 -172.9(8) . . . . ?
N1 C11 C12 C121 -7.1(13) . . . . ?
N1 C11 C12 C13 173.2(8) . . . . ?
C32 C33 C34 C35 -2.9(15) . . . . ?
C32 C31 C36 C35 -4.2(13) . . . . ?
C32 C31 C36 C361 173.3(9) . . . . ?
C33 C32 C31 N3 177.0(8) . . . . ?
C33 C32 C31 C36 4.4(13) . . . . ?
C33 C32 C321 C322 -76.5(11) . . . . ?
C33 C32 C321 C323 49.2(12) . . . . ?
C33 C34 C35 C36 3.1(15) . . . . ?
C22 C23 C24 C25 -1.5(15) . . . . ?
C22 C21 C26 C261 179.1(8) . . . . ?
C22 C21 C26 C25 -2.3(13) . . . . ?
N2 C111 C112 C113 -60.8(11) . . . . ?
N2 C21 C26 C261 -6.1(13) . . . . ?
N2 C21 C26 C25 172.5(8) . . . . ?
C111 N1 C11 C16 -88.9(10) . . . . ?
C111 N1 C11 C12 96.5(10) . . . . ?
C111 N2 C21 C22 -66.1(12) . . . . ?
C111 N2 C21 C26 119.3(10) . . . . ?
C11 N1 C111 Al1 -175.9(9) . . . . ?
C11 N1 C111 N2 -174.3(7) . . . . ?
C11 N1 C111 C112 12.7(13) . . . . ?
C11 C16 C161 C162 116.8(9) . . . . ?
C11 C16 C161 C163 -121.8(9) . . . . ?
C11 C16 C15 C14 0.7(14) . . . . ?
C11 C12 C121 C123 -113.9(11) . . . . ?
C11 C12 C121 C122 118.1(10) . . . . ?
C11 C12 C13 C14 -0.7(14) . . . . ?
C16 C11 C12 C121 178.3(8) . . . . ?
C16 C11 C12 C13 -1.3(14) . . . . ?
C16 C15 C14 C13 -2.6(15) . . . . ?
C31 N3 C211 Al2 169.1(9) . . . . ?
C31 N3 C211 N4 168.0(7) . . . . ?
C31 N3 C211 C212 -16.5(13) . . . . ?
C31 C32 C33 C34 -0.7(14) . . . . ?
C31 C32 C321 C322 104.7(10) . . . . ?
C31 C32 C321 C323 -129.5(9) . . . . ?
C31 C36 C35 C34 0.5(14) . . . . ?
C31 C36 C361 C362 -111.4(10) . . . . ?
C31 C36 C361 C363 128.9(9) . . . . ?
C23 C22 C221 C223 69.6(11) . . . . ?
C23 C22 C221 C222 -55.4(11) . . . . ?
C23 C22 C21 N2 -173.2(8) . . . . ?
C23 C22 C21 C26 1.5(13) . . . . ?
C23 C24 C25 C26 0.7(15) . . . . ?
C3 C4 C5 C6 31.0(12) . . . . ?
C321 C32 C33 C34 -179.6(9) . . . . ?
C321 C32 C31 N3 -4.2(13) . . . . ?
C321 C32 C31 C36 -176.8(8) . . . . ?
C42 C43 C44 C45 1.8(15) . . . . ?
C42 C41 C46 C45 -1.2(13) . . . . ?
C42 C41 C46 C461 -176.5(8) . . . . ?
C43 C42 C41 N4 172.2(8) . . . . ?
C43 C42 C41 C46 0.5(13) . . . . ?
C43 C42 C421 C423 -62.3(12) . . . . ?
C43 C42 C421 C422 60.4(11) . . . . ?
C43 C44 C45 C46 -2.6(15) . . . . ?
C112 C113 C114 C115 -179.9(8) . . . . ?
C44 C45 C46 C41 2.3(14) . . . . ?
C44 C45 C46 C461 177.8(9) . . . . ?
C262 C261 C26 C21 -131.6(9) . . . . ?
C262 C261 C26 C25 49.9(12) . . . . ?
C463 C461 C46 C41 -119.2(10) . . . . ?
C463 C461 C46 C45 65.5(11) . . . . ?
C221 C22 C23 C24 -177.2(9) . . . . ?
C221 C22 C21 N2 4.4(13) . . . . ?
C221 C22 C21 C26 179.1(8) . . . . ?
C41 N4 C211 Al2 -174.0(9) . . . . ?
C41 N4 C211 N3 -172.9(8) . . . . ?
C41 N4 C211 C212 11.8(14) . . . . ?
C41 C42 C43 C44 -0.8(14) . . . . ?
C41 C42 C421 C423 118.4(10) . . . . ?
C41 C42 C421 C422 -119.0(10) . . . . ?
C211 N3 C31 C32 119.0(10) . . . . ?
C211 N3 C31 C36 -68.1(11) . . . . ?
C211 N4 C41 C42 93.8(11) . . . . ?
C211 N4 C41 C46 -94.3(11) . . . . ?
C211 C212 C213 C214 166.6(7) . . . . ?
C161 C16 C15 C14 -179.2(9) . . . . ?
C462 C461 C46 C41 115.6(10) . . . . ?
C462 C461 C46 C45 -59.6(11) . . . . ?
C21 C22 C23 C24 0.5(14) . . . . ?
C21 C22 C221 C223 -108.0(9) . . . . ?
C21 C22 C221 C222 127.0(9) . . . . ?
C21 N2 C111 Al1 166.9(9) . . . . ?
C21 N2 C111 N1 165.3(7) . . . . ?
C21 N2 C111 C112 -21.6(13) . . . . ?
C421 C42 C43 C44 179.8(9) . . . . ?
C421 C42 C41 N4 -8.4(13) . . . . ?
C421 C42 C41 C46 179.8(8) . . . . ?
C2 C3 C4 Al2 79.4(9) . . . . ?
C2 C3 C4 C5 -32.8(11) . . . . ?
C2 C1 C6 C5 -36.6(12) . . . . ?
C4 C3 C2 C1 -0.3(14) . . . . ?
C4 C5 C6 C1 4.1(14) . . . . ?
C12 C11 C16 C161 -178.8(9) . . . . ?
C12 C11 C16 C15 1.4(13) . . . . ?
C12 C13 C14 C15 2.7(15) . . . . ?
C114 C113 C112 C111 -173.5(7) . . . . ?
C6 C1 C2 C3 34.8(12) . . . . ?
C215 C214 C213 C212 -72.1(10) . . . . ?
C121 C12 C13 C14 179.7(9) . . . . ?
C35 C36 C361 C362 66.2(11) . . . . ?
C35 C36 C361 C363 -53.5(12) . . . . ?
C15 C16 C161 C162 -63.3(11) . . . . ?
C15 C16 C161 C163 58.0(12) . . . . ?
C24 C25 C26 C21 1.2(15) . . . . ?
C24 C25 C26 C261 179.8(9) . . . . ?
C13 C12 C121 C123 65.7(12) . . . . ?
C13 C12 C121 C122 -62.2(13) . . . . ?
C361 C36 C35 C34 -177.2(9) . . . . ?
C263 C261 C26 C21 108.0(10) . . . . ?
C263 C261 C26 C25 -70.5(11) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 98 electrons were 
found in a volume of 478Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C6H14] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.039 -0.113 0.519 239.4 48.7 '1 C6H14'
2 0.539 0.113 0.019 239.4 48.7 '1 C6H14'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57825
2 0.42175

# start Validation Reply Form
_vrf_PLAT340_mono_pcr_2025_203_a 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01323 Ang.  
RESPONSE: Thermal motion is the primary contributor to the low precision 
in the measured bond lengths. No atoms exhibit sufficiently large anisotropic 
displacement parameters (ADPs) to justify modeling positional disorder.
;
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_pcr_2025_179_b
_audit_block_doi                 10.5517/ccdc.csd.cc2qyrs7
_database_code_depnum_ccdc_archive 'CCDC 2531050'
loop_
_audit_author_name
_audit_author_address
'Paris Reuel'
;Texas A and M University
United States of America
;
_audit_update_record             
;
2026-02-13 deposited with the CCDC.	2026-04-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT340_pcr_2025_179_b      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01375 Ang.
RESPONSE: Large thermal and postional disorder result in lower C-C bond precision
;
# Added during the CSD deposition process: Friday 13 February 2026 06:12 PM
# end Validation Reply Form

# end Validation Reply Form
_audit_creation_date             2026-02-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64.989 H93.979 Al2 N4, 1[C7H8]'
_chemical_formula_sum            'C71.99 H101.98 Al2 N4'
_chemical_formula_weight         1077.38
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.4020(5)
_cell_length_b                   10.7732(4)
_cell_length_c                   24.5107(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.104(2)
_cell_angle_gamma                90
_cell_volume                     3233.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9015
_cell_measurement_temperature    110.00
_cell_measurement_theta_max      71.30
_cell_measurement_theta_min      4.49
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.3363
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1673 before and 0.1223 after correction.
The Ratio of minimum to maximum transmission is 0.4463.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.544
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.215
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52816
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.834
_diffrn_reflns_theta_min         3.652
_diffrn_ambient_temperature      110.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.929
_reflns_Friedel_fraction_max     0.887
_reflns_number_gt                9334
_reflns_number_total             11872
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         11872
_refine_ls_number_restraints     559
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0834
_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)+(0.1415P)²+2.8005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2485
_refine_special_details          
'Refined as a 2-component inversion twin.,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.41878
 0.58122
2. Restrained distances
 C213-C214 \\sim C213-C216
 with sigma of 0.02
 C214-C215 \\sim C216-C217
 with sigma of 0.02
 C213-C215 \\sim C213-C217
 with sigma of 0.04
 C113-C114 \\sim C113-C116
 with sigma of 0.02
 C114-C115 \\sim C116-C117
 with sigma of 0.02
 C113-C115 \\sim C113-C117
 with sigma of 0.04
 C361-C362 \\sim C361-C364
 with sigma of 0.02
 C361-C363 \\sim C361-C365
 with sigma of 0.02
 C36-C362 \\sim C36-C364
 with sigma of 0.04
 C36-C363 \\sim C36-C365
 with sigma of 0.04
 C362-C363 \\sim C364-C365
 with sigma of 0.04
3. Rigid bond restraints
 Al1, Al2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C362, C364, C363, C365
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C362) = Uanis(C364) = Uanis(C363) = Uanis(C365)
Uanis(C3A) = Uanis(C2A) = Uanis(C6A) = Uanis(C5A)
5. Others
 1*[Sof(H018)+Sof(C3A)+Sof(H1H)+Sof(H1B)+Sof(H1A)]+1*[Sof(H01Q)+Sof(C5A)+
 Sof(H26A)+Sof(H26B)+Sof(H26C)]+1*[Sof(H00X)+Sof(C6A)+Sof(H25A)+Sof(H25B)+
 Sof(H25C)]+1*[Sof(H00Q)+Sof(C2A)+Sof(H12A)+Sof(H12B)+Sof(H12C)]=1 with esd of
 0.01
 Sof(H00P)=Sof(H00T)=Sof(C216)=Sof(H3A)=Sof(H3B)=Sof(C217)=Sof(H40D)=Sof(H40E)=
 Sof(H215)=1-FVAR(1)
 Sof(H00U)=Sof(H00V)=Sof(C214)=Sof(H1)=Sof(HB)=Sof(C215)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=FVAR(1)
 Sof(H00M)=Sof(H00N)=Sof(C116)=Sof(H5A)=Sof(H5B)=Sof(C117)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=1-FVAR(2)
 Sof(H00K)=Sof(H00L)=Sof(C114)=Sof(H01Z)=Sof(HA)=Sof(C115)=Sof(H2)=Sof(HC)=
 Sof(HD)=FVAR(2)
 Sof(H01D)=Sof(C364)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C365)=Sof(H21D)=
 Sof(H21E)=Sof(H21F)=1-FVAR(3)
 Sof(H015)=Sof(C362)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C363)=Sof(H21A)=Sof(H21B)=
 Sof(H21C)=FVAR(3)
 Sof(H018)=1-FVAR(4)
 Sof(C3A)=Sof(H1H)=Sof(H1B)=Sof(H1A)=FVAR(4)
 Sof(H01Q)=1-FVAR(5)
 Sof(C5A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(5)
 Sof(H00X)=1-FVAR(6)
 Sof(C6A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(6)
 Sof(H00Q)=1-FVAR(7)
 Sof(C2A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(7)
 Fixed U11: Al1(0.04972) N2(0.038566) C11(0.058467) C13(0.042183)
 C111(0.046592) C21(0.046746) C22(0.053977) C1(0.073724) N4(0.04637)
 C32(0.062115) C34(0.055773) C221(0.050311) C213(0.057594) C4(0.082876)
 C112(0.054004) C43(0.066696) C14(0.049904) C262(0.08603) C25(0.066902)
 C321(0.065269) C42(0.046287) C23(0.053439) C461(0.056183) C46(0.050678)
 C215(0.050777) C217(0.085794) C421(0.056765) C422(0.075415)
 Fixed U12: Al1(0) N2(0) C11(0.004051) C13(0.005064) C111(0) C21(-0.000269)
 C22(-0.00032) C1(0) N4(0.003891) C32(0.005064) C34(0) C221(0) C213(0.009115)
 C4(0.009006) C112(-0.001442) C43(-0.002884) C14(0.002026) C262(0.001545)
 C25(0.018012) C321(0) C42(0.002288) C23(-0.002243) C461(-0.002564)
 C46(0.001064) C215(0.021268) C217(0.012679) C421(0.007557) C422(-0.008974)
 Fixed U13: Al1(-0.003045) N2(-0.003846) C11(0.003666) C13(-0.007211) C111(-
 0.002724) C21(-0.003686) C22(-0.004006) C1(0.007826) N4(-0.002352) C32(-
 0.004596) C34(-0.008814) C221(-0.00673) C213(-0.007371) C4(-0.005128) C112(-
 0.000808) C43(-0.00657) C14(0.002859) C262(-0.005609) C25(-0.007852) C321(-
 0.005077) C42(0.002865) C23(-0.007051) C461(-0.004968) C46(-0.003634) C215(-
 0.00259) C217(0.029126) C421(-0.000865) C422(-0.009775)
 Fixed U22: Al1(0.031) N2(0.033) C11(0.036) C13(0.061) C111(0.037) C21(0.043)
 C22(0.066) C1(0.041) N4(0.037) C32(0.041) C34(0.082) C221(0.077) C213(0.04)
 C4(0.028) C112(0.059) C43(0.05) C14(0.063) C262(0.062) C25(0.056) C321(0.036)
 C42(0.048) C23(0.075) C461(0.051) C46(0.045) C215(0.06) C217(0.063)
 C421(0.087) C422(0.134)
 Fixed U23: Al1(0) N2(0) C11(0) C13(0) C111(0) C21(0.008) C22(0.002) C1(0)
 N4(0.001) C32(0) C34(0) C221(0) C213(0) C4(0.007) C112(0.009) C43(0.018)
 C14(0) C262(0.003) C25(0.014) C321(0) C42(0.011) C23(0.014) C461(0.016)
 C46(0.006) C215(0) C217(0.022) C421(0.035) C422(0.056)
 Fixed U33: Al1(0.019) N2(0.024) C11(0.034) C13(0.045) C111(0.017) C21(0.023)
 C22(0.025) C1(0.027) N4(0.021) C32(0.035) C34(0.055) C221(0.042) C213(0.046)
 C4(0.032) C112(0.024) C43(0.041) C14(0.058) C262(0.035) C25(0.049) C321(0.038)
 C42(0.039) C23(0.044) C461(0.031) C46(0.029) C215(0.092) C217(0.09)
 C421(0.037) C422(0.061)
 Fixed X: Al1(0.537826) N2(0.463305) C4(0.595722) C43(0.30244) C461(0.267756)
 C463(0.188153) C215(0.344398) C117(0.742249) C1E(0.57941) C422(0.515388)
 C1Q(0.589952)
 Fixed Y: Al1(0.254986) N2(0.374043) C4(0.069272) C43(0.145563) C461(0.378325)
 C463(0.484221) C215(0.760589) C117(0.548545) C1E(0.013227) C422(0.175374)
 C1Q(0.18539)
 Fixed Z: Al1(0.445395) N2(0.392214) C4(0.555266) C43(0.692158) C461(0.547377)
 C463(0.550694) C215(0.660649) C117(0.249372) C1E(0.294518) C422(0.767199)
 C1Q(0.228628)
6.a Riding coordinates:
 C3A(H1H,H1B,H1A)
6.b Ternary CH refined with riding coordinates:
 C121(H00C), C1(H00O), C221(H00S), C361(H015), C361(H01D), C321(H01K),
 C1A(H01), C261(H19), C421(H22)
6.c Secondary CH2 refined with riding coordinates:
 C212(H00E,H00F), C113(H00K,H00L), C113(H00M,H00N), C213(H00U,H00V), C213(H00P,
 H00T), C112(H00Y,H), C114(H01Z,HA), C214(H1,HB), C216(H3A,H3B), C116(H5A,H5B)
6.d Aromatic/amide H refined with riding coordinates:
 C13(H008), C35(H00J), C2(H00Q), C34(H00R), C6(H00X), C44(H00Z), C14(H012),
 C15(H013), C3(H018), C25(H019), C23(H01O), C5(H01Q), C24(H01R), C45(H01V),
 C33(H18)
6.e Idealised Me refined as rotating group:
 C323(H00A,H00B,H00D), C122(H00G,H00H,H00I), C322(H01A,H01B,H01C), C262(H01E,
 H01F,H01G), C123(H01H,H01I,H01J), C462(H01L,H01M,H01N), C263(H01S,H01T,H01U),
 C463(H01W,H01X,H01Y), C115(H2,HC,HD), C215(H40A,H40B,H40C), C217(H40D,H40E,
 H215), C117(H8A,H8B,H8C), C1E(H13A,H13B,H13C), C222(H15A,H15B,H15C), C223(H16A,
 H16B,H16C), C362(H6A,H6B,H6C), C363(H21A,H21B,H21C), C364(H6AA,H6AB,H6AC),
 C365(H21D,H21E,H21F), C422(H24A,H24B,H24C), C423(H23A,H23B,H23C), C1Q(H17A,
 H17B,H17C), C5A(H26A,H26B,H26C), C2A(H12A,H12B,H12C), C6A(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.537826 0.254986 0.445395 0.033 Uani 1 1 d . U . . .
Al2 Al 0.56944(13) 0.25433(13) 0.55048(5) 0.0343(4) Uani 1 1 d . U . . .
N1 N 0.6290(6) 0.3034(6) 0.3910(3) 0.0331(9) Uani 1 1 d . U . . .
N2 N 0.463305 0.374043 0.392214 0.032 Uani 1 1 d . U . . .
N3 N 0.6430(3) 0.3723(4) 0.60385(15) 0.0354(9) Uani 1 1 d . U . . .
C12 C 0.8266(8) 0.2969(9) 0.3975(4) 0.0423(12) Uani 1 1 d . U . . .
C11 C 0.7224(9) 0.2680(8) 0.3689(4) 0.043 Uani 1 1 d . U . . .
C13 C 0.9187(9) 0.2498(9) 0.3786(5) 0.049 Uani 1 1 d . U . . .
H008 H 0.989346 0.267899 0.398087 0.059 Uiso 1 1 calc R U . . .
C111 C 0.5500(7) 0.3814(8) 0.3666(3) 0.034 Uani 1 1 d . U . . .
C16 C 0.7128(9) 0.1918(9) 0.3215(4) 0.0446(13) Uani 1 1 d . U . . .
C21 C 0.3603(8) 0.4325(8) 0.3751(3) 0.038 Uani 1 1 d . U . . .
C121 C 0.8395(5) 0.3788(7) 0.4492(2) 0.0537(15) Uani 1 1 d . U . . .
H00C H 0.767003 0.416807 0.451977 0.064 Uiso 1 1 calc R U . . .
C211 C 0.5575(8) 0.3786(8) 0.6298(3) 0.0362(11) Uani 1 1 d . U . . .
C323 C 0.6603(11) 0.7475(8) 0.6007(5) 0.051(3) Uani 1 1 d . U . . .
H00A H 0.631326 0.724653 0.634261 0.077 Uiso 1 1 calc R U . . .
H00B H 0.607415 0.800449 0.577480 0.077 Uiso 1 1 calc R U . . .
H00D H 0.729112 0.792740 0.610775 0.077 Uiso 1 1 calc R U . . .
C212 C 0.5427(8) 0.4653(8) 0.6755(4) 0.0416(12) Uani 1 1 d . U . . .
H00E H 0.611859 0.510252 0.687917 0.050 Uiso 1 1 calc R U . . .
H00F H 0.524417 0.417216 0.707233 0.050 Uiso 1 1 calc R U . . .
C122 C 0.9211(6) 0.4824(6) 0.4464(3) 0.058(3) Uani 1 1 d . U . . .
H00G H 0.993716 0.446812 0.445987 0.086 Uiso 1 1 calc R U . . .
H00H H 0.923281 0.536389 0.478747 0.086 Uiso 1 1 calc R U . . .
H00I H 0.899191 0.531043 0.412689 0.086 Uiso 1 1 calc R U . . .
C22 C 0.2785(9) 0.3631(10) 0.3422(4) 0.048 Uani 1 1 d . U . . .
C35 C 0.9332(9) 0.4095(12) 0.6650(4) 0.0572(17) Uani 1 1 d . U . . .
H00J H 0.989321 0.362862 0.686655 0.069 Uiso 1 1 calc R U . . .
C113 C 0.6553(9) 0.5633(8) 0.3409(4) 0.0457(13) Uani 1 1 d D U . . .
H00K H 0.644079 0.592710 0.377898 0.055 Uiso 0.61(2) 1 calc R U P A 1
H00L H 0.725075 0.516948 0.346110 0.055 Uiso 0.61(2) 1 calc R U P A 1
H00M H 0.719020 0.519960 0.361984 0.055 Uiso 0.39(2) 1 calc R U P A 2
H00N H 0.629364 0.626272 0.365284 0.055 Uiso 0.39(2) 1 calc R U P A 2
C1 C 0.5119(5) 0.0723(5) 0.4392(2) 0.047 Uani 1 1 d . U . . .
H00O H 0.484516 0.044082 0.400631 0.057 Uiso 1 1 calc R U . . .
N4 N 0.4797(6) 0.3030(6) 0.6050(3) 0.035 Uani 1 1 d . U . . .
C32 C 0.7698(9) 0.5494(8) 0.6021(4) 0.046 Uani 1 1 d . U . . .
C2 C 0.4408(10) 0.0317(8) 0.4805(4) 0.050(2) Uani 1 1 d . U . . .
H00Q H 0.367667 0.006200 0.468121 0.060 Uiso 0.77(2) 1 calc R U P B 7
C34 C 0.9571(10) 0.5257(12) 0.6454(5) 0.064 Uani 1 1 d . U . . .
H00R H 1.029538 0.557034 0.652872 0.077 Uiso 1 1 calc R U . . .
C221 C 0.3007(10) 0.2389(10) 0.3194(5) 0.057 Uani 1 1 d . U . . .
H00S H 0.377720 0.216393 0.334844 0.068 Uiso 1 1 calc R U . . .
C31 C 0.7461(8) 0.4312(9) 0.6210(3) 0.0394(11) Uani 1 1 d . U . . .
C213 C 0.4516(9) 0.5589(8) 0.6566(4) 0.048 Uani 1 1 d D U . . .
H00U H 0.460211 0.584646 0.618748 0.058 Uiso 0.362(18) 1 calc R U P C 2
H00V H 0.381985 0.512444 0.653180 0.058 Uiso 0.362(18) 1 calc R U P C 2
H00P H 0.387614 0.515342 0.635889 0.058 Uiso 0.638(18) 1 calc R U P C 1
H00T H 0.477238 0.620687 0.631626 0.058 Uiso 0.638(18) 1 calc R U P C 1
C4 C 0.595722 0.069272 0.555266 0.048 Uani 1 1 d . U . . .
H00W H 0.623778 0.039615 0.593542 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6271(10) 0.0328(9) 0.4601(4) 0.051(2) Uani 1 1 d . U . . .
H00X H 0.673293 0.007522 0.434710 0.061 Uiso 0.75(2) 1 calc R U P D 6
C112 C 0.5637(9) 0.4700(10) 0.3209(4) 0.046 Uani 1 1 d . U . . .
H00Y H 0.494431 0.515086 0.308991 0.055 Uiso 1 1 calc R U . . .
H H 0.581949 0.423236 0.288828 0.055 Uiso 1 1 calc R U . . .
C44 C 0.1982(9) 0.1738(10) 0.6638(4) 0.0571(17) Uani 1 1 d . U . . .
H00Z H 0.134597 0.141030 0.675630 0.068 Uiso 1 1 calc R U . . .
C43 C 0.302440 0.145563 0.692158 0.053 Uani 1 1 d . U . . .
H010 H 0.309193 0.096057 0.724595 0.064 Uiso 1 1 calc R U . . .
C322 C 0.7084(10) 0.6665(9) 0.5118(4) 0.0520(14) Uani 1 1 d . U . . .
H01A H 0.775356 0.716264 0.516932 0.078 Uiso 1 1 calc R U . . .
H01B H 0.648199 0.715227 0.491691 0.078 Uiso 1 1 calc R U . . .
H01C H 0.719295 0.591511 0.490722 0.078 Uiso 1 1 calc R U . . .
C14 C 0.9079(10) 0.1776(10) 0.3321(5) 0.057 Uani 1 1 d . U . . .
H012 H 0.971232 0.148100 0.318869 0.068 Uiso 1 1 calc R U . . .
C15 C 0.8077(5) 0.1479(6) 0.3048(3) 0.0529(15) Uani 1 1 d . U . . .
H013 H 0.802108 0.095511 0.273328 0.064 Uiso 1 1 calc R U . . .
C361 C 0.8053(9) 0.2347(9) 0.6767(4) 0.0498(15) Uani 1 1 d D U . . .
H015 H 0.739100 0.193619 0.655752 0.060 Uiso 0.325(18) 1 calc R U P E 1
H01D H 0.725548 0.220484 0.664060 0.060 Uiso 0.675(18) 1 calc R U P E 2
C262 C 0.3966(11) 0.6657(11) 0.4843(4) 0.061 Uani 1 1 d . U . . .
H01E H 0.324283 0.704526 0.479665 0.091 Uiso 1 1 calc R U . . .
H01F H 0.451220 0.723907 0.502805 0.091 Uiso 1 1 calc R U . . .
H01G H 0.396299 0.590459 0.506756 0.091 Uiso 1 1 calc R U . . .
C123 C 0.8731(9) 0.2971(14) 0.4997(4) 0.067(3) Uani 1 1 d . U . . .
H01H H 0.819979 0.229837 0.499909 0.100 Uiso 1 1 calc R U . . .
H01I H 0.875601 0.347053 0.533283 0.100 Uiso 1 1 calc R U . . .
H01J H 0.945513 0.261727 0.498427 0.100 Uiso 1 1 calc R U . . .
C3 C 0.4811(10) 0.0316(8) 0.5350(4) 0.051(2) Uani 1 1 d . U . . .
H018 H 0.435510 0.006996 0.560786 0.062 Uiso 0.84(2) 1 calc R U P F 4
C25 C 0.2311(10) 0.5948(10) 0.3817(4) 0.057 Uani 1 1 d . U . . .
H019 H 0.213846 0.674225 0.394790 0.069 Uiso 1 1 calc R U . . .
C321 C 0.6806(9) 0.6294(8) 0.5686(4) 0.046 Uani 1 1 d . U . . .
H01K H 0.611468 0.580120 0.562412 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3856(8) 0.2636(7) 0.6271(3) 0.0338(11) Uani 1 1 d . U . . .
C42 C 0.3950(8) 0.1879(9) 0.6741(4) 0.044 Uani 1 1 d . U . . .
C36 C 0.8288(8) 0.3607(9) 0.6534(4) 0.0407(12) Uani 1 1 d D U . . .
C462 C 0.2322(10) 0.3037(10) 0.4945(4) 0.055(3) Uani 1 1 d . U . . .
H01L H 0.285936 0.238385 0.491457 0.083 Uiso 1 1 calc R U . . .
H01M H 0.227090 0.358939 0.462437 0.083 Uiso 1 1 calc R U . . .
H01N H 0.160737 0.265866 0.495731 0.083 Uiso 1 1 calc R U . . .
C23 C 0.1728(10) 0.4140(11) 0.3308(4) 0.057 Uani 1 1 d . U . . .
H01O H 0.116100 0.368536 0.308903 0.069 Uiso 1 1 calc R U . . .
C461 C 0.267756 0.378325 0.547377 0.046 Uani 1 1 d . U . . .
H01P H 0.340616 0.415707 0.544874 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6651(10) 0.0330(9) 0.5144(4) 0.055(3) Uani 1 1 d . U . . .
H01Q H 0.738638 0.009091 0.526909 0.066 Uiso 0.65(2) 1 calc R U P G 5
C24 C 0.1510(9) 0.5277(12) 0.3508(4) 0.0621(19) Uani 1 1 d . U . . .
H01R H 0.079089 0.560299 0.343104 0.075 Uiso 1 1 calc R U . . .
C46 C 0.2810(8) 0.2974(8) 0.5986(4) 0.042 Uani 1 1 d . U . . .
C263 C 0.4431(12) 0.7484(8) 0.3949(5) 0.057(3) Uani 1 1 d . U . . .
H01S H 0.449218 0.725649 0.356777 0.086 Uiso 1 1 calc R U . . .
H01T H 0.510511 0.789391 0.412085 0.086 Uiso 1 1 calc R U . . .
H01U H 0.381292 0.805074 0.394843 0.086 Uiso 1 1 calc R U . . .
C45 C 0.1902(10) 0.2509(10) 0.6179(5) 0.0537(16) Uani 1 1 d . U . . .
H01V H 0.119792 0.272551 0.599121 0.064 Uiso 1 1 calc R U . . .
C463 C 0.188153 0.484221 0.550694 0.059(3) Uani 1 1 d . U . . .
H01W H 0.185921 0.537738 0.518203 0.088 Uiso 1 1 calc R U . . .
H01X H 0.212028 0.532809 0.584232 0.088 Uiso 1 1 calc R U . . .
H01Y H 0.115163 0.450423 0.551786 0.088 Uiso 1 1 calc R U . . .
C114 C 0.6703(18) 0.6772(17) 0.3065(8) 0.058(5) Uani 0.61(2) 1 d D U P A 1
H01Z H 0.679663 0.650795 0.268866 0.070 Uiso 0.61(2) 1 calc R U P A 1
HA H 0.603820 0.729281 0.303290 0.070 Uiso 0.61(2) 1 calc R U P A 1
C1A C 0.6024(9) 0.1548(11) 0.2881(4) 0.061(2) Uani 1 1 d . U . . .
H01 H 0.544689 0.201455 0.303798 0.073 Uiso 1 1 calc R U . . .
C214 C 0.4359(19) 0.6747(18) 0.6875(9) 0.036(6) Uani 0.362(18) 1 d D U P C 2
H1 H 0.505276 0.721932 0.692639 0.043 Uiso 0.362(18) 1 calc R U P C 2
HB H 0.420927 0.651425 0.724657 0.043 Uiso 0.362(18) 1 calc R U P C 2
C115 C 0.7680(11) 0.7533(12) 0.3315(7) 0.081(5) Uani 0.61(2) 1 d D U P A 1
H2 H 0.765556 0.834360 0.313185 0.122 Uiso 0.61(2) 1 calc R U P A 1
HC H 0.835170 0.709887 0.326514 0.122 Uiso 0.61(2) 1 calc R U P A 1
HD H 0.766643 0.765139 0.371038 0.122 Uiso 0.61(2) 1 calc R U P A 1
C215 C 0.344398 0.760589 0.660649 0.068 Uani 0.362(18) 1 d D U P C 2
H40A H 0.364125 0.796159 0.626774 0.102 Uiso 0.362(18) 1 calc R U P C 2
H40B H 0.333901 0.827549 0.686359 0.102 Uiso 0.362(18) 1 calc R U P C 2
H40C H 0.276548 0.713055 0.651611 0.102 Uiso 0.362(18) 1 calc R U P C 2
C216 C 0.4177(14) 0.6265(15) 0.7078(6) 0.053(4) Uani 0.638(18) 1 d D U P C 1
H3A H 0.483925 0.660789 0.730691 0.064 Uiso 0.638(18) 1 calc R U P C 1
H3B H 0.369231 0.697049 0.694717 0.064 Uiso 0.638(18) 1 calc R U P C 1
C217 C 0.3589(12) 0.5421(12) 0.7438(6) 0.080 Uani 0.638(18) 1 d D U P C 1
H40D H 0.306123 0.490002 0.720141 0.120 Uiso 0.638(18) 1 calc R U P C 1
H40E H 0.320547 0.593046 0.767769 0.120 Uiso 0.638(18) 1 calc R U P C 1
H215 H 0.412430 0.489199 0.766625 0.120 Uiso 0.638(18) 1 calc R U P C 1
C116 C 0.6881(19) 0.627(2) 0.2879(7) 0.037(6) Uani 0.39(2) 1 d D U P A 2
H5A H 0.621172 0.663522 0.266367 0.045 Uiso 0.39(2) 1 calc R U P A 2
H5B H 0.737778 0.697365 0.300412 0.045 Uiso 0.39(2) 1 calc R U P A 2
C117 C 0.742249 0.548545 0.249372 0.053(5) Uani 0.39(2) 1 d D U P A 2
H8A H 0.746906 0.595228 0.215508 0.080 Uiso 0.39(2) 1 calc R U P A 2
H8B H 0.699188 0.473011 0.240129 0.080 Uiso 0.39(2) 1 calc R U P A 2
H8C H 0.815883 0.526008 0.267395 0.080 Uiso 0.39(2) 1 calc R U P A 2
C1E C 0.579410 0.013227 0.294518 0.076(4) Uani 1 1 d . U . . .
H13A H 0.631483 -0.035321 0.277090 0.114 Uiso 1 1 calc R U . . .
H13B H 0.504878 -0.005810 0.276634 0.114 Uiso 1 1 calc R U . . .
H13C H 0.587448 -0.007888 0.333844 0.114 Uiso 1 1 calc R U . . .
C33 C 0.8737(9) 0.5972(10) 0.6143(4) 0.0545(15) Uani 1 1 d . U . . .
H18 H 0.889182 0.677859 0.601954 0.065 Uiso 1 1 calc R U . . .
C261 C 0.4248(9) 0.6316(8) 0.4275(4) 0.0452(13) Uani 1 1 d . U . . .
H19 H 0.495164 0.584402 0.433776 0.054 Uiso 1 1 calc R U . . .
C222 C 0.2271(15) 0.1360(15) 0.3361(8) 0.109(6) Uani 1 1 d . U . . .
H15A H 0.153429 0.144990 0.315051 0.163 Uiso 1 1 calc R U . . .
H15B H 0.223885 0.142133 0.375667 0.163 Uiso 1 1 calc R U . . .
H15C H 0.256873 0.054864 0.328108 0.163 Uiso 1 1 calc R U . . .
C223 C 0.2920(16) 0.2437(18) 0.2555(5) 0.113(6) Uani 1 1 d . U . . .
H16A H 0.297193 0.159329 0.241145 0.169 Uiso 1 1 calc R U . . .
H16B H 0.351634 0.294374 0.245602 0.169 Uiso 1 1 calc R U . . .
H16C H 0.221814 0.280276 0.239437 0.169 Uiso 1 1 calc R U . . .
C26 C 0.3407(8) 0.5499(8) 0.3951(4) 0.0420(12) Uani 1 1 d . U . . .
C362 C 0.794(3) 0.264(3) 0.7380(9) 0.055(2) Uani 0.325(18) 1 d D U P E 1
H6A H 0.862887 0.298604 0.757123 0.082 Uiso 0.325(18) 1 calc R U P E 1
H6B H 0.776679 0.187877 0.756490 0.082 Uiso 0.325(18) 1 calc R U P E 1
H6C H 0.735315 0.324893 0.738719 0.082 Uiso 0.325(18) 1 calc R U P E 1
C363 C 0.908(2) 0.158(2) 0.6786(10) 0.055(2) Uani 0.325(18) 1 d D U P E 1
H21A H 0.930034 0.157777 0.642030 0.082 Uiso 0.325(18) 1 calc R U P E 1
H21B H 0.893610 0.073132 0.689588 0.082 Uiso 0.325(18) 1 calc R U P E 1
H21C H 0.966128 0.194528 0.705557 0.082 Uiso 0.325(18) 1 calc R U P E 1
C364 C 0.8196(15) 0.2273(15) 0.7381(5) 0.055(2) Uani 0.675(18) 1 d D U P E 2
H6AA H 0.897558 0.231432 0.753252 0.082 Uiso 0.675(18) 1 calc R U P E 2
H6AB H 0.789357 0.148748 0.749056 0.082 Uiso 0.675(18) 1 calc R U P E 2
H6AC H 0.781412 0.296740 0.752428 0.082 Uiso 0.675(18) 1 calc R U P E 2
C365 C 0.8623(13) 0.1265(13) 0.6530(5) 0.055(2) Uani 0.675(18) 1 d D U P E 2
H21D H 0.843049 0.126311 0.612606 0.082 Uiso 0.675(18) 1 calc R U P E 2
H21E H 0.838968 0.048267 0.667796 0.082 Uiso 0.675(18) 1 calc R U P E 2
H21F H 0.941565 0.135541 0.663201 0.082 Uiso 0.675(18) 1 calc R U P E 2
C421 C 0.5052(10) 0.1439(11) 0.7049(4) 0.060 Uani 1 1 d . U . . .
H22 H 0.564378 0.188448 0.689455 0.072 Uiso 1 1 calc R U . . .
C422 C 0.515388 0.175374 0.767199 0.090 Uani 1 1 d . U . . .
H24A H 0.495001 0.262287 0.771527 0.135 Uiso 1 1 calc R U . . .
H24B H 0.590946 0.162327 0.785109 0.135 Uiso 1 1 calc R U . . .
H24C H 0.466676 0.121398 0.784357 0.135 Uiso 1 1 calc R U . . .
C423 C 0.5200(8) 0.0062(9) 0.6977(4) 0.092(5) Uani 1 1 d . U . . .
H23A H 0.472333 -0.039249 0.718992 0.138 Uiso 1 1 calc R U . . .
H23B H 0.596289 -0.016268 0.710870 0.138 Uiso 1 1 calc R U . . .
H23C H 0.501168 -0.015425 0.658485 0.138 Uiso 1 1 calc R U . . .
C1Q C 0.589952 0.185390 0.228628 0.078(2) Uani 1 1 d . U . . .
H17A H 0.596155 0.275367 0.224125 0.117 Uiso 1 1 calc R U . . .
H17B H 0.518187 0.157463 0.210140 0.117 Uiso 1 1 calc R U . . .
H17C H 0.647241 0.143586 0.212197 0.117 Uiso 1 1 calc R U . . .
C5A C 0.797(2) 0.011(2) 0.5340(10) 0.051(3) Uani 0.35(2) 1 d . U P G 4
H26A H 0.830774 0.088985 0.548718 0.077 Uiso 0.35(2) 1 calc R U P G 4
H26B H 0.830146 -0.015323 0.502182 0.077 Uiso 0.35(2) 1 calc R U P G 4
H26C H 0.808365 -0.052916 0.562659 0.077 Uiso 0.35(2) 1 calc R U P G 4
C2A C 0.316(3) -0.004(4) 0.4688(15) 0.051(3) Uani 0.23(2) 1 d . U P B 6
H12A H 0.276308 0.056874 0.443597 0.077 Uiso 0.23(2) 1 calc R U P B 6
H12B H 0.286759 -0.004409 0.503680 0.077 Uiso 0.23(2) 1 calc R U P B 6
H12C H 0.307811 -0.086665 0.452025 0.077 Uiso 0.23(2) 1 calc R U P B 6
C6A C 0.705(3) -0.034(3) 0.4265(12) 0.051(3) Uani 0.25(2) 1 d . U P D 5
H25A H 0.676232 -0.117143 0.416166 0.077 Uiso 0.25(2) 1 calc R U P D 5
H25B H 0.777311 -0.041433 0.448862 0.077 Uiso 0.25(2) 1 calc R U P D 5
H25C H 0.710168 0.013636 0.392971 0.077 Uiso 0.25(2) 1 calc R U P D 5
C3A C 0.374(4) -0.033(5) 0.5629(19) 0.051(3) Uani 0.16(2) 1 d . U P F 3
H1H H 0.404555 -0.088938 0.592789 0.077 Uiso 0.16(2) 1 d R U P F 3
H1B H 0.333647 0.034050 0.577848 0.077 Uiso 0.16(2) 1 d R U P F 3
H1A H 0.324167 -0.079110 0.535055 0.077 Uiso 0.16(2) 1 d R U P F 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 Al2 2.5434(13) . ?
Al1 N1 1.951(8) . ?
Al1 N2 1.95375(5) . ?
Al1 C111 2.387(8) . ?
Al1 C1 1.996(6) . ?
Al2 N3 1.944(4) . ?
Al2 C211 2.383(8) . ?
Al2 N4 1.941(8) . ?
Al2 C4 2.0205(14) . ?
N1 C11 1.407(13) . ?
N1 C111 1.355(10) . ?
N2 C111 1.330(9) . ?
N2 C21 1.427(9) . ?
N3 C211 1.321(11) . ?
N3 C31 1.430(10) . ?
C12 C11 1.404(14) . ?
C12 C13 1.395(15) . ?
C12 C121 1.530(10) . ?
C11 C16 1.413(12) . ?
C13 H008 0.9500 . ?
C13 C14 1.369(15) . ?
C111 C112 1.502(12) . ?
C16 C15 1.389(12) . ?
C16 C1A 1.532(14) . ?
C21 C22 1.406(13) . ?
C21 C26 1.391(13) . ?
C121 H00C 1.0000 . ?
C121 C122 1.516(10) . ?
C121 C123 1.522(13) . ?
C211 C212 1.493(12) . ?
C211 N4 1.333(11) . ?
C323 H00A 0.9800 . ?
C323 H00B 0.9800 . ?
C323 H00D 0.9800 . ?
C323 C321 1.538(12) . ?
C212 H00E 0.9900 . ?
C212 H00F 0.9900 . ?
C212 C213 1.531(12) . ?
C122 H00G 0.9800 . ?
C122 H00H 0.9800 . ?
C122 H00I 0.9800 . ?
C22 C221 1.492(16) . ?
C22 C23 1.408(15) . ?
C35 H00J 0.9500 . ?
C35 C34 1.389(18) . ?
C35 C36 1.385(14) . ?
C113 H00K 0.9900 . ?
C113 H00L 0.9900 . ?
C113 H00M 0.9900 . ?
C113 H00N 0.9900 . ?
C113 C112 1.538(13) . ?
C113 C114 1.517(17) . ?
C113 C116 1.581(18) . ?
C1 H00O 1.0000 . ?
C1 C2 1.508(12) . ?
C1 C6 1.501(13) . ?
N4 C41 1.427(12) . ?
C32 C31 1.402(13) . ?
C32 C321 1.534(12) . ?
C32 C33 1.376(14) . ?
C2 H00Q 0.9500 . ?
C2 C3 1.351(13) . ?
C2 C2A 1.57(4) . ?
C34 H00R 0.9500 . ?
C34 C33 1.412(15) . ?
C221 H00S 1.0000 . ?
C221 C222 1.532(19) . ?
C221 C223 1.555(17) . ?
C31 C36 1.414(12) . ?
C213 H00U 0.9900 . ?
C213 H00V 0.9900 . ?
C213 H00P 0.9900 . ?
C213 H00T 0.9900 . ?
C213 C214 1.49(2) . ?
C213 C216 1.566(17) . ?
C4 H00W 1.0000 . ?
C4 C3 1.486(12) . ?
C4 C5 1.472(12) . ?
C6 H00X 0.9500 . ?
C6 C5 1.341(14) . ?
C6 C6A 1.54(3) . ?
C112 H00Y 0.9900 . ?
C112 H 0.9900 . ?
C44 H00Z 0.9500 . ?
C44 C43 1.401(11) . ?
C44 C45 1.389(13) . ?
C43 H010 0.9500 . ?
C43 C42 1.373(10) . ?
C322 H01A 0.9800 . ?
C322 H01B 0.9800 . ?
C322 H01C 0.9800 . ?
C322 C321 1.537(15) . ?
C14 H012 0.9500 . ?
C14 C15 1.353(13) . ?
C15 H013 0.9500 . ?
C361 H015 1.0000 . ?
C361 H01D 1.0000 . ?
C361 C36 1.519(14) . ?
C361 C362 1.56(2) . ?
C361 C363 1.51(2) . ?
C361 C364 1.489(16) . ?
C361 C365 1.526(18) . ?
C262 H01E 0.9800 . ?
C262 H01F 0.9800 . ?
C262 H01G 0.9800 . ?
C262 C261 1.533(15) . ?
C123 H01H 0.9800 . ?
C123 H01I 0.9800 . ?
C123 H01J 0.9800 . ?
C3 H018 0.9500 . ?
C3 C3A 1.73(5) . ?
C25 H019 0.9500 . ?
C25 C24 1.358(16) . ?
C25 C26 1.431(13) . ?
C321 H01K 1.0000 . ?
C41 C42 1.402(12) . ?
C41 C46 1.420(12) . ?
C42 C421 1.528(14) . ?
C462 H01L 0.9800 . ?
C462 H01M 0.9800 . ?
C462 H01N 0.9800 . ?
C462 C461 1.530(11) . ?
C23 H01O 0.9500 . ?
C23 C24 1.362(18) . ?
C461 H01P 1.0000 . ?
C461 C46 1.516(9) . ?
C461 C463 1.51925(4) . ?
C5 H01Q 0.9500 . ?
C5 C5A 1.65(3) . ?
C24 H01R 0.9500 . ?
C46 C45 1.382(15) . ?
C263 H01S 0.9800 . ?
C263 H01T 0.9800 . ?
C263 H01U 0.9800 . ?
C263 C261 1.527(13) . ?
C45 H01V 0.9500 . ?
C463 H01W 0.9800 . ?
C463 H01X 0.9800 . ?
C463 H01Y 0.9800 . ?
C114 H01Z 0.9900 . ?
C114 HA 0.9900 . ?
C114 C115 1.51(2) . ?
C1A H01 1.0000 . ?
C1A C1E 1.565(12) . ?
C1A C1Q 1.479(12) . ?
C214 H1 0.9900 . ?
C214 HB 0.9900 . ?
C214 C215 1.530(19) . ?
C115 H2 0.9800 . ?
C115 HC 0.9800 . ?
C115 HD 0.9800 . ?
C215 H40A 0.9800 . ?
C215 H40B 0.9800 . ?
C215 H40C 0.9800 . ?
C216 H3A 0.9900 . ?
C216 H3B 0.9900 . ?
C216 C217 1.530(19) . ?
C217 H40D 0.9800 . ?
C217 H40E 0.9800 . ?
C217 H215 0.9800 . ?
C116 H5A 0.9900 . ?
C116 H5B 0.9900 . ?
C116 C117 1.51(2) . ?
C117 H8A 0.9800 . ?
C117 H8B 0.9800 . ?
C117 H8C 0.9800 . ?
C1E H13A 0.9800 . ?
C1E H13B 0.9800 . ?
C1E H13C 0.9800 . ?
C33 H18 0.9500 . ?
C261 H19 1.0000 . ?
C261 C26 1.494(13) . ?
C222 H15A 0.9800 . ?
C222 H15B 0.9800 . ?
C222 H15C 0.9800 . ?
C223 H16A 0.9800 . ?
C223 H16B 0.9800 . ?
C223 H16C 0.9800 . ?
C362 H6A 0.9800 . ?
C362 H6B 0.9800 . ?
C362 H6C 0.9800 . ?
C363 H21A 0.9800 . ?
C363 H21B 0.9800 . ?
C363 H21C 0.9800 . ?
C364 H6AA 0.9800 . ?
C364 H6AB 0.9800 . ?
C364 H6AC 0.9800 . ?
C365 H21D 0.9800 . ?
C365 H21E 0.9800 . ?
C365 H21F 0.9800 . ?
C421 H22 1.0000 . ?
C421 C422 1.550(11) . ?
C421 C423 1.509(16) . ?
C422 H24A 0.9800 . ?
C422 H24B 0.9800 . ?
C422 H24C 0.9800 . ?
C423 H23A 0.9800 . ?
C423 H23B 0.9800 . ?
C423 H23C 0.9800 . ?
C1Q H17A 0.9800 . ?
C1Q H17B 0.9800 . ?
C1Q H17C 0.9800 . ?
C5A H26A 0.9800 . ?
C5A H26B 0.9800 . ?
C5A H26C 0.9800 . ?
C2A H12A 0.9800 . ?
C2A H12B 0.9800 . ?
C2A H12C 0.9800 . ?
C6A H25A 0.9800 . ?
C6A H25B 0.9800 . ?
C6A H25C 0.9800 . ?
C3A H1H 0.9800 . ?
C3A H1B 0.9800 . ?
C3A H1A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 Al2 132.8(2) . . ?
N1 Al1 N2 68.4(2) . . ?
N1 Al1 C111 34.6(3) . . ?
N1 Al1 C1 108.4(3) . . ?
N2 Al1 Al2 131.17(3) . . ?
N2 Al1 C111 33.9(2) . . ?
N2 Al1 C1 122.89(17) . . ?
C111 Al1 Al2 143.25(19) . . ?
C1 Al1 Al2 94.10(15) . . ?
C1 Al1 C111 122.1(2) . . ?
N3 Al2 Al1 131.32(14) . . ?
N3 Al2 C211 33.6(3) . . ?
N3 Al2 C4 123.48(14) . . ?
C211 Al2 Al1 143.58(19) . . ?
N4 Al2 Al1 133.1(2) . . ?
N4 Al2 N3 67.6(3) . . ?
N4 Al2 C211 34.0(3) . . ?
N4 Al2 C4 109.4(2) . . ?
C4 Al2 Al1 93.39(5) . . ?
C4 Al2 C211 122.5(2) . . ?
C11 N1 Al1 142.4(6) . . ?
C111 N1 Al1 90.6(5) . . ?
C111 N1 C11 125.5(7) . . ?
C111 N2 Al1 91.2(3) . . ?
C111 N2 C21 126.1(5) . . ?
C21 N2 Al1 142.4(3) . . ?
C211 N3 Al2 91.7(4) . . ?
C211 N3 C31 125.7(6) . . ?
C31 N3 Al2 142.2(5) . . ?
C11 C12 C121 120.5(8) . . ?
C13 C12 C11 119.3(9) . . ?
C13 C12 C121 120.1(8) . . ?
N1 C11 C16 120.4(9) . . ?
C12 C11 N1 119.8(8) . . ?
C12 C11 C16 119.4(10) . . ?
C12 C13 H008 119.7 . . ?
C14 C13 C12 120.5(10) . . ?
C14 C13 H008 119.7 . . ?
N1 C111 Al1 54.8(4) . . ?
N1 C111 C112 124.3(8) . . ?
N2 C111 Al1 54.9(3) . . ?
N2 C111 N1 109.7(6) . . ?
N2 C111 C112 125.8(7) . . ?
C112 C111 Al1 174.4(6) . . ?
C11 C16 C1A 122.9(9) . . ?
C15 C16 C11 118.3(9) . . ?
C15 C16 C1A 118.8(8) . . ?
C22 C21 N2 117.7(8) . . ?
C26 C21 N2 119.7(7) . . ?
C26 C21 C22 122.3(9) . . ?
C12 C121 H00C 108.4 . . ?
C122 C121 C12 111.7(6) . . ?
C122 C121 H00C 108.4 . . ?
C122 C121 C123 111.3(6) . . ?
C123 C121 C12 108.6(7) . . ?
C123 C121 H00C 108.4 . . ?
N3 C211 Al2 54.6(3) . . ?
N3 C211 C212 126.6(8) . . ?
N3 C211 N4 109.1(7) . . ?
C212 C211 Al2 174.0(6) . . ?
N4 C211 Al2 54.5(4) . . ?
N4 C211 C212 123.9(9) . . ?
H00A C323 H00B 109.5 . . ?
H00A C323 H00D 109.5 . . ?
H00B C323 H00D 109.5 . . ?
C321 C323 H00A 109.5 . . ?
C321 C323 H00B 109.5 . . ?
C321 C323 H00D 109.5 . . ?
C211 C212 H00E 109.4 . . ?
C211 C212 H00F 109.4 . . ?
C211 C212 C213 111.0(7) . . ?
H00E C212 H00F 108.0 . . ?
C213 C212 H00E 109.4 . . ?
C213 C212 H00F 109.4 . . ?
C121 C122 H00G 109.5 . . ?
C121 C122 H00H 109.5 . . ?
C121 C122 H00I 109.5 . . ?
H00G C122 H00H 109.5 . . ?
H00G C122 H00I 109.5 . . ?
H00H C122 H00I 109.5 . . ?
C21 C22 C221 122.2(9) . . ?
C21 C22 C23 118.2(10) . . ?
C23 C22 C221 119.7(10) . . ?
C34 C35 H00J 119.5 . . ?
C36 C35 H00J 119.5 . . ?
C36 C35 C34 121.0(10) . . ?
H00K C113 H00L 106.9 . . ?
H00M C113 H00N 108.5 . . ?
C112 C113 H00K 107.3 . . ?
C112 C113 H00L 107.3 . . ?
C112 C113 H00M 110.3 . . ?
C112 C113 H00N 110.3 . . ?
C112 C113 C116 107.3(10) . . ?
C114 C113 H00K 107.3 . . ?
C114 C113 H00L 107.3 . . ?
C114 C113 C112 120.0(9) . . ?
C116 C113 H00M 110.3 . . ?
C116 C113 H00N 110.3 . . ?
Al1 C1 H00O 113.5 . . ?
C2 C1 Al1 109.8(4) . . ?
C2 C1 H00O 113.5 . . ?
C6 C1 Al1 96.9(5) . . ?
C6 C1 H00O 113.5 . . ?
C6 C1 C2 108.3(7) . . ?
C211 N4 Al2 91.5(6) . . ?
C211 N4 C41 125.9(7) . . ?
C41 N4 Al2 140.6(6) . . ?
C31 C32 C321 121.1(9) . . ?
C33 C32 C31 120.4(9) . . ?
C33 C32 C321 118.5(9) . . ?
C1 C2 H00Q 120.0 . . ?
C1 C2 C2A 127.7(15) . . ?
C3 C2 C1 120.0(9) . . ?
C3 C2 H00Q 120.0 . . ?
C3 C2 C2A 112.2(16) . . ?
C35 C34 H00R 120.0 . . ?
C35 C34 C33 120.0(11) . . ?
C33 C34 H00R 120.0 . . ?
C22 C221 H00S 107.3 . . ?
C22 C221 C222 113.4(11) . . ?
C22 C221 C223 111.1(10) . . ?
C222 C221 H00S 107.3 . . ?
C222 C221 C223 110.0(12) . . ?
C223 C221 H00S 107.3 . . ?
C32 C31 N3 122.0(7) . . ?
C32 C31 C36 120.2(9) . . ?
C36 C31 N3 117.5(8) . . ?
C212 C213 H00U 106.5 . . ?
C212 C213 H00V 106.5 . . ?
C212 C213 H00P 109.7 . . ?
C212 C213 H00T 109.7 . . ?
C212 C213 C216 110.0(9) . . ?
H00U C213 H00V 106.5 . . ?
H00P C213 H00T 108.2 . . ?
C214 C213 C212 123.2(11) . . ?
C214 C213 H00U 106.5 . . ?
C214 C213 H00V 106.5 . . ?
C216 C213 H00P 109.7 . . ?
C216 C213 H00T 109.7 . . ?
Al2 C4 H00W 113.5 . . ?
C3 C4 Al2 96.5(4) . . ?
C3 C4 H00W 113.5 . . ?
C5 C4 Al2 109.2(4) . . ?
C5 C4 H00W 113.5 . . ?
C5 C4 C3 109.3(6) . . ?
C1 C6 H00X 119.8 . . ?
C1 C6 C6A 126.2(14) . . ?
C5 C6 C1 120.3(9) . . ?
C5 C6 H00X 119.8 . . ?
C5 C6 C6A 112.4(14) . . ?
C111 C112 C113 110.0(7) . . ?
C111 C112 H00Y 109.7 . . ?
C111 C112 H 109.7 . . ?
C113 C112 H00Y 109.7 . . ?
C113 C112 H 109.7 . . ?
H00Y C112 H 108.2 . . ?
C43 C44 H00Z 120.9 . . ?
C45 C44 H00Z 120.9 . . ?
C45 C44 C43 118.2(9) . . ?
C44 C43 H010 119.3 . . ?
C42 C43 C44 121.4(6) . . ?
C42 C43 H010 119.3 . . ?
H01A C322 H01B 109.5 . . ?
H01A C322 H01C 109.5 . . ?
H01B C322 H01C 109.5 . . ?
C321 C322 H01A 109.5 . . ?
C321 C322 H01B 109.5 . . ?
C321 C322 H01C 109.5 . . ?
C13 C14 H012 119.8 . . ?
C15 C14 C13 120.4(10) . . ?
C15 C14 H012 119.8 . . ?
C16 C15 H013 119.0 . . ?
C14 C15 C16 122.0(7) . . ?
C14 C15 H013 119.0 . . ?
C36 C361 H015 113.2 . . ?
C36 C361 H01D 105.1 . . ?
C36 C361 C362 103.4(14) . . ?
C36 C361 C365 114.2(10) . . ?
C362 C361 H015 113.2 . . ?
C363 C361 H015 113.2 . . ?
C363 C361 C36 106.7(13) . . ?
C363 C361 C362 106.5(15) . . ?
C364 C361 H01D 105.1 . . ?
C364 C361 C36 115.4(10) . . ?
C364 C361 C365 110.9(9) . . ?
C365 C361 H01D 105.1 . . ?
H01E C262 H01F 109.5 . . ?
H01E C262 H01G 109.5 . . ?
H01F C262 H01G 109.5 . . ?
C261 C262 H01E 109.5 . . ?
C261 C262 H01F 109.5 . . ?
C261 C262 H01G 109.5 . . ?
C121 C123 H01H 109.5 . . ?
C121 C123 H01I 109.5 . . ?
C121 C123 H01J 109.5 . . ?
H01H C123 H01I 109.5 . . ?
H01H C123 H01J 109.5 . . ?
H01I C123 H01J 109.5 . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H018 119.5 . . ?
C2 C3 C3A 101.7(17) . . ?
C4 C3 H018 119.5 . . ?
C4 C3 C3A 136.9(16) . . ?
C24 C25 H019 118.9 . . ?
C24 C25 C26 122.1(10) . . ?
C26 C25 H019 118.9 . . ?
C323 C321 H01K 108.1 . . ?
C32 C321 C323 110.7(8) . . ?
C32 C321 C322 112.6(9) . . ?
C32 C321 H01K 108.1 . . ?
C322 C321 C323 109.1(8) . . ?
C322 C321 H01K 108.1 . . ?
C42 C41 N4 121.2(8) . . ?
C42 C41 C46 120.3(9) . . ?
C46 C41 N4 118.5(7) . . ?
C43 C42 C41 119.6(8) . . ?
C43 C42 C421 117.8(7) . . ?
C41 C42 C421 122.6(9) . . ?
C35 C36 C31 118.8(9) . . ?
C35 C36 C361 119.4(8) . . ?
C31 C36 C361 121.7(8) . . ?
H01L C462 H01M 109.5 . . ?
H01L C462 H01N 109.5 . . ?
H01M C462 H01N 109.5 . . ?
C461 C462 H01L 109.5 . . ?
C461 C462 H01M 109.5 . . ?
C461 C462 H01N 109.5 . . ?
C22 C23 H01O 119.7 . . ?
C24 C23 C22 120.6(11) . . ?
C24 C23 H01O 119.7 . . ?
C462 C461 H01P 107.6 . . ?
C46 C461 C462 112.2(5) . . ?
C46 C461 H01P 107.6 . . ?
C46 C461 C463 111.9(4) . . ?
C463 C461 C462 109.7(4) . . ?
C463 C461 H01P 107.6 . . ?
C4 C5 H01Q 119.2 . . ?
C4 C5 C5A 120.0(11) . . ?
C6 C5 C4 121.6(9) . . ?
C6 C5 H01Q 119.2 . . ?
C6 C5 C5A 117.8(12) . . ?
C25 C24 C23 120.7(10) . . ?
C25 C24 H01R 119.6 . . ?
C23 C24 H01R 119.6 . . ?
C41 C46 C461 121.7(8) . . ?
C45 C46 C41 118.0(8) . . ?
C45 C46 C461 120.3(8) . . ?
H01S C263 H01T 109.5 . . ?
H01S C263 H01U 109.5 . . ?
H01T C263 H01U 109.5 . . ?
C261 C263 H01S 109.5 . . ?
C261 C263 H01T 109.5 . . ?
C261 C263 H01U 109.5 . . ?
C44 C45 H01V 118.8 . . ?
C46 C45 C44 122.5(10) . . ?
C46 C45 H01V 118.8 . . ?
C461 C463 H01W 109.5 . . ?
C461 C463 H01X 109.5 . . ?
C461 C463 H01Y 109.5 . . ?
H01W C463 H01X 109.5 . . ?
H01W C463 H01Y 109.5 . . ?
H01X C463 H01Y 109.5 . . ?
C113 C114 H01Z 109.2 . . ?
C113 C114 HA 109.2 . . ?
H01Z C114 HA 107.9 . . ?
C115 C114 C113 112.0(12) . . ?
C115 C114 H01Z 109.2 . . ?
C115 C114 HA 109.2 . . ?
C16 C1A H01 107.3 . . ?
C16 C1A C1E 111.2(8) . . ?
C1E C1A H01 107.3 . . ?
C1Q C1A C16 114.4(9) . . ?
C1Q C1A H01 107.3 . . ?
C1Q C1A C1E 108.9(6) . . ?
C213 C214 H1 108.3 . . ?
C213 C214 HB 108.3 . . ?
C213 C214 C215 115.8(14) . . ?
H1 C214 HB 107.4 . . ?
C215 C214 H1 108.3 . . ?
C215 C214 HB 108.3 . . ?
C114 C115 H2 109.5 . . ?
C114 C115 HC 109.5 . . ?
C114 C115 HD 109.5 . . ?
H2 C115 HC 109.5 . . ?
H2 C115 HD 109.5 . . ?
HC C115 HD 109.5 . . ?
C214 C215 H40A 109.5 . . ?
C214 C215 H40B 109.5 . . ?
C214 C215 H40C 109.5 . . ?
H40A C215 H40B 109.5 . . ?
H40A C215 H40C 109.5 . . ?
H40B C215 H40C 109.5 . . ?
C213 C216 H3A 108.9 . . ?
C213 C216 H3B 108.9 . . ?
H3A C216 H3B 107.7 . . ?
C217 C216 C213 113.5(12) . . ?
C217 C216 H3A 108.9 . . ?
C217 C216 H3B 108.9 . . ?
C216 C217 H40D 109.5 . . ?
C216 C217 H40E 109.5 . . ?
C216 C217 H215 109.5 . . ?
H40D C217 H40E 109.5 . . ?
H40D C217 H215 109.5 . . ?
H40E C217 H215 109.5 . . ?
C113 C116 H5A 107.8 . . ?
C113 C116 H5B 107.8 . . ?
H5A C116 H5B 107.2 . . ?
C117 C116 C113 117.8(14) . . ?
C117 C116 H5A 107.8 . . ?
C117 C116 H5B 107.8 . . ?
C116 C117 H8A 109.5 . . ?
C116 C117 H8B 109.5 . . ?
C116 C117 H8C 109.5 . . ?
H8A C117 H8B 109.5 . . ?
H8A C117 H8C 109.5 . . ?
H8B C117 H8C 109.5 . . ?
C1A C1E H13A 109.5 . . ?
C1A C1E H13B 109.5 . . ?
C1A C1E H13C 109.5 . . ?
H13A C1E H13B 109.5 . . ?
H13A C1E H13C 109.5 . . ?
H13B C1E H13C 109.5 . . ?
C32 C33 C34 119.6(11) . . ?
C32 C33 H18 120.2 . . ?
C34 C33 H18 120.2 . . ?
C262 C261 H19 107.5 . . ?
C263 C261 C262 110.6(9) . . ?
C263 C261 H19 107.5 . . ?
C26 C261 C262 112.6(9) . . ?
C26 C261 C263 110.8(8) . . ?
C26 C261 H19 107.5 . . ?
C221 C222 H15A 109.5 . . ?
C221 C222 H15B 109.5 . . ?
C221 C222 H15C 109.5 . . ?
H15A C222 H15B 109.5 . . ?
H15A C222 H15C 109.5 . . ?
H15B C222 H15C 109.5 . . ?
C221 C223 H16A 109.5 . . ?
C221 C223 H16B 109.5 . . ?
C221 C223 H16C 109.5 . . ?
H16A C223 H16B 109.5 . . ?
H16A C223 H16C 109.5 . . ?
H16B C223 H16C 109.5 . . ?
C21 C26 C25 116.0(9) . . ?
C21 C26 C261 125.2(8) . . ?
C25 C26 C261 118.7(9) . . ?
C361 C362 H6A 109.5 . . ?
C361 C362 H6B 109.5 . . ?
C361 C362 H6C 109.5 . . ?
H6A C362 H6B 109.5 . . ?
H6A C362 H6C 109.5 . . ?
H6B C362 H6C 109.5 . . ?
C361 C363 H21A 109.5 . . ?
C361 C363 H21B 109.5 . . ?
C361 C363 H21C 109.5 . . ?
H21A C363 H21B 109.5 . . ?
H21A C363 H21C 109.5 . . ?
H21B C363 H21C 109.5 . . ?
C361 C364 H6AA 109.5 . . ?
C361 C364 H6AB 109.5 . . ?
C361 C364 H6AC 109.5 . . ?
H6AA C364 H6AB 109.5 . . ?
H6AA C364 H6AC 109.5 . . ?
H6AB C364 H6AC 109.5 . . ?
C361 C365 H21D 109.5 . . ?
C361 C365 H21E 109.5 . . ?
C361 C365 H21F 109.5 . . ?
H21D C365 H21E 109.5 . . ?
H21D C365 H21F 109.5 . . ?
H21E C365 H21F 109.5 . . ?
C42 C421 H22 108.5 . . ?
C42 C421 C422 110.3(9) . . ?
C422 C421 H22 108.5 . . ?
C423 C421 C42 111.3(10) . . ?
C423 C421 H22 108.5 . . ?
C423 C421 C422 109.7(7) . . ?
C421 C422 H24A 109.5 . . ?
C421 C422 H24B 109.5 . . ?
C421 C422 H24C 109.5 . . ?
H24A C422 H24B 109.5 . . ?
H24A C422 H24C 109.5 . . ?
H24B C422 H24C 109.5 . . ?
C421 C423 H23A 109.5 . . ?
C421 C423 H23B 109.5 . . ?
C421 C423 H23C 109.5 . . ?
H23A C423 H23B 109.5 . . ?
H23A C423 H23C 109.5 . . ?
H23B C423 H23C 109.5 . . ?
C1A C1Q H17A 109.5 . . ?
C1A C1Q H17B 109.5 . . ?
C1A C1Q H17C 109.5 . . ?
H17A C1Q H17B 109.5 . . ?
H17A C1Q H17C 109.5 . . ?
H17B C1Q H17C 109.5 . . ?
C5 C5A H26A 109.5 . . ?
C5 C5A H26B 109.5 . . ?
C5 C5A H26C 109.5 . . ?
H26A C5A H26B 109.5 . . ?
H26A C5A H26C 109.5 . . ?
H26B C5A H26C 109.5 . . ?
C2 C2A H12A 109.5 . . ?
C2 C2A H12B 109.5 . . ?
C2 C2A H12C 109.5 . . ?
H12A C2A H12B 109.5 . . ?
H12A C2A H12C 109.5 . . ?
H12B C2A H12C 109.5 . . ?
C6 C6A H25A 109.5 . . ?
C6 C6A H25B 109.5 . . ?
C6 C6A H25C 109.5 . . ?
H25A C6A H25B 109.5 . . ?
H25A C6A H25C 109.5 . . ?
H25B C6A H25C 109.5 . . ?
C3 C3A H1H 108.1 . . ?
C3 C3A H1B 108.8 . . ?
C3 C3A H1A 111.5 . . ?
H1H C3A H1B 109.5 . . ?
H1H C3A H1A 109.5 . . ?
H1B C3A H1A 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 C11 C12 -80.4(12) . . . . ?
Al1 N1 C11 C16 92.6(11) . . . . ?
Al1 N1 C111 N2 -1.9(5) . . . . ?
Al1 N1 C111 C112 173.3(7) . . . . ?
Al1 N2 C111 N1 1.9(5) . . . . ?
Al1 N2 C111 C112 -173.2(8) . . . . ?
Al1 N2 C21 C22 -78.0(9) . . . . ?
Al1 N2 C21 C26 96.5(8) . . . . ?
Al1 C1 C2 C3 -70.4(9) . . . . ?
Al1 C1 C2 C2A 105(2) . . . . ?
Al1 C1 C6 C5 78.9(9) . . . . ?
Al1 C1 C6 C6A -113.8(16) . . . . ?
Al2 N3 C211 C212 -172.8(7) . . . . ?
Al2 N3 C211 N4 0.9(6) . . . . ?
Al2 N3 C31 C32 95.8(10) . . . . ?
Al2 N3 C31 C36 -77.6(10) . . . . ?
Al2 C211 N4 C41 166.6(9) . . . . ?
Al2 N4 C41 C42 92.7(10) . . . . ?
Al2 N4 C41 C46 -84.0(11) . . . . ?
Al2 C4 C3 C2 80.0(8) . . . . ?
Al2 C4 C3 C3A -108(3) . . . . ?
Al2 C4 C5 C6 -71.4(9) . . . . ?
Al2 C4 C5 C5A 99.6(12) . . . . ?
N1 C11 C16 C15 -172.9(8) . . . . ?
N1 C11 C16 C1A 6.5(15) . . . . ?
N1 C111 C112 C113 -61.2(11) . . . . ?
N2 C111 C112 C113 113.2(9) . . . . ?
N2 C21 C22 C221 -7.7(13) . . . . ?
N2 C21 C22 C23 172.4(8) . . . . ?
N2 C21 C26 C25 -172.2(8) . . . . ?
N2 C21 C26 C261 9.4(13) . . . . ?
N3 C211 C212 C213 112.3(9) . . . . ?
N3 C211 N4 Al2 -0.9(6) . . . . ?
N3 C211 N4 C41 165.7(7) . . . . ?
N3 C31 C36 C35 172.2(8) . . . . ?
N3 C31 C36 C361 -9.2(13) . . . . ?
C12 C11 C16 C15 0.1(14) . . . . ?
C12 C11 C16 C1A 179.5(10) . . . . ?
C12 C13 C14 C15 -2.0(16) . . . . ?
C11 N1 C111 Al1 168.6(9) . . . . ?
C11 N1 C111 N2 166.7(7) . . . . ?
C11 N1 C111 C112 -18.1(13) . . . . ?
C11 C12 C13 C14 1.0(15) . . . . ?
C11 C12 C121 C122 -130.6(8) . . . . ?
C11 C12 C121 C123 106.2(9) . . . . ?
C11 C16 C15 C14 -1.1(14) . . . . ?
C11 C16 C1A C1E -111.0(10) . . . . ?
C11 C16 C1A C1Q 125.1(10) . . . . ?
C13 C12 C11 N1 173.0(8) . . . . ?
C13 C12 C11 C16 -0.1(14) . . . . ?
C13 C12 C121 C122 49.7(10) . . . . ?
C13 C12 C121 C123 -73.5(11) . . . . ?
C13 C14 C15 C16 2.0(15) . . . . ?
C111 N1 C11 C12 118.5(9) . . . . ?
C111 N1 C11 C16 -68.5(12) . . . . ?
C111 N2 C21 C22 94.1(9) . . . . ?
C111 N2 C21 C26 -91.4(9) . . . . ?
C21 N2 C111 Al1 -175.2(5) . . . . ?
C21 N2 C111 N1 -173.3(6) . . . . ?
C21 N2 C111 C112 11.6(10) . . . . ?
C21 C22 C221 C222 123.3(13) . . . . ?
C21 C22 C221 C223 -112.1(13) . . . . ?
C21 C22 C23 C24 0.5(14) . . . . ?
C121 C12 C11 N1 -6.7(13) . . . . ?
C121 C12 C11 C16 -179.8(8) . . . . ?
C121 C12 C13 C14 -179.3(9) . . . . ?
C211 N3 C31 C32 -92.4(10) . . . . ?
C211 N3 C31 C36 94.2(9) . . . . ?
C211 C212 C213 C214 -164.4(15) . . . . ?
C211 C212 C213 C216 166.1(10) . . . . ?
C211 N4 C41 C42 -65.9(12) . . . . ?
C211 N4 C41 C46 117.4(9) . . . . ?
C212 C211 N4 Al2 173.0(7) . . . . ?
C212 C211 N4 C41 -20.4(12) . . . . ?
C212 C213 C214 C215 176.8(12) . . . . ?
C212 C213 C216 C217 -69.1(15) . . . . ?
C22 C21 C26 C25 2.0(13) . . . . ?
C22 C21 C26 C261 -176.4(9) . . . . ?
C22 C23 C24 C25 0.8(16) . . . . ?
C35 C34 C33 C32 -2.2(16) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
C1 C2 C3 C3A -175.4(18) . . . . ?
C1 C6 C5 C4 1.1(14) . . . . ?
C1 C6 C5 C5A -170.1(11) . . . . ?
N4 C211 C212 C213 -60.5(11) . . . . ?
N4 C41 C42 C43 -176.0(7) . . . . ?
N4 C41 C42 C421 0.6(14) . . . . ?
N4 C41 C46 C461 -2.8(12) . . . . ?
N4 C41 C46 C45 175.2(8) . . . . ?
C32 C31 C36 C35 -1.3(13) . . . . ?
C32 C31 C36 C361 177.3(9) . . . . ?
C2 C1 C6 C5 -34.7(12) . . . . ?
C2 C1 C6 C6A 132.6(16) . . . . ?
C34 C35 C36 C31 0.1(15) . . . . ?
C34 C35 C36 C361 -178.5(10) . . . . ?
C221 C22 C23 C24 -179.4(10) . . . . ?
C31 N3 C211 Al2 -175.0(6) . . . . ?
C31 N3 C211 C212 12.2(11) . . . . ?
C31 N3 C211 N4 -174.1(6) . . . . ?
C31 C32 C321 C323 115.1(10) . . . . ?
C31 C32 C321 C322 -122.5(10) . . . . ?
C31 C32 C33 C34 1.0(15) . . . . ?
C6 C1 C2 C3 34.4(11) . . . . ?
C6 C1 C2 C2A -151(2) . . . . ?
C112 C113 C114 C115 -176.8(13) . . . . ?
C112 C113 C116 C117 -67.1(17) . . . . ?
C44 C43 C42 C41 1.6(12) . . . . ?
C44 C43 C42 C421 -175.1(9) . . . . ?
C43 C44 C45 C46 1.9(17) . . . . ?
C43 C42 C421 C422 -56.0(12) . . . . ?
C43 C42 C421 C423 66.1(11) . . . . ?
C15 C16 C1A C1E 68.4(11) . . . . ?
C15 C16 C1A C1Q -55.5(12) . . . . ?
C262 C261 C26 C21 -121.4(10) . . . . ?
C262 C261 C26 C25 60.2(11) . . . . ?
C3 C4 C5 C6 33.1(11) . . . . ?
C3 C4 C5 C5A -156.0(12) . . . . ?
C321 C32 C31 N3 8.9(13) . . . . ?
C321 C32 C31 C36 -177.9(9) . . . . ?
C321 C32 C33 C34 179.6(10) . . . . ?
C41 C42 C421 C422 127.4(9) . . . . ?
C41 C42 C421 C423 -110.6(10) . . . . ?
C41 C46 C45 C44 0.3(16) . . . . ?
C42 C41 C46 C461 -179.5(7) . . . . ?
C42 C41 C46 C45 -1.6(14) . . . . ?
C36 C35 C34 C33 1.6(17) . . . . ?
C462 C461 C46 C41 104.8(9) . . . . ?
C462 C461 C46 C45 -73.1(11) . . . . ?
C23 C22 C221 C222 -56.8(15) . . . . ?
C23 C22 C221 C223 67.8(15) . . . . ?
C461 C46 C45 C44 178.3(10) . . . . ?
C5 C4 C3 C2 -33.0(11) . . . . ?
C5 C4 C3 C3A 139(3) . . . . ?
C24 C25 C26 C21 -0.7(14) . . . . ?
C24 C25 C26 C261 177.8(10) . . . . ?
C46 C41 C42 C43 0.6(13) . . . . ?
C46 C41 C42 C421 177.2(10) . . . . ?
C263 C261 C26 C21 114.1(10) . . . . ?
C263 C261 C26 C25 -64.3(12) . . . . ?
C45 C44 C43 C42 -2.9(14) . . . . ?
C463 C461 C46 C41 -131.3(7) . . . . ?
C463 C461 C46 C45 50.8(9) . . . . ?
C114 C113 C112 C111 -168.1(14) . . . . ?
C1A C16 C15 C14 179.5(9) . . . . ?
C116 C113 C112 C111 164.3(11) . . . . ?
C33 C32 C31 N3 -172.5(8) . . . . ?
C33 C32 C31 C36 0.7(14) . . . . ?
C33 C32 C321 C323 -63.5(13) . . . . ?
C33 C32 C321 C322 58.9(11) . . . . ?
C26 C21 C22 C221 178.0(9) . . . . ?
C26 C21 C22 C23 -1.9(14) . . . . ?
C26 C25 C24 C23 -0.6(17) . . . . ?
C362 C361 C36 C35 78.8(18) . . . . ?
C362 C361 C36 C31 -99.8(17) . . . . ?
C363 C361 C36 C35 -33.3(14) . . . . ?
C363 C361 C36 C31 148.0(12) . . . . ?
C364 C361 C36 C35 63.1(14) . . . . ?
C364 C361 C36 C31 -115.5(12) . . . . ?
C365 C361 C36 C35 -67.1(12) . . . . ?
C365 C361 C36 C31 114.2(10) . . . . ?
C2A C2 C3 C4 -176.7(17) . . . . ?
C6A C6 C5 C4 -167.8(14) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 86 electrons were 
found in a volume of 344Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H8] per Asymmetric Unit 
which account for 100 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.052 -0.122 0.495 171.6 43.1 '1 C7H8'
2 0.552 0.122 0.995 171.6 43.1 '1 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.41878
2 0.58122
_chemical_properties_physical    Air-sensitive
