#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:13:12 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305395 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720571.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720571
loop_
_publ_author_name
'de Vere-Tucker, Matthew'
'Squire, Imogen'
'Tritto, Michelangelo'
'Anandkar, Rohil'
'Syeda, Tayyibah'
'Uthayan, Divia'
'Aguila, Gabrielle'
'Silva de Moraes, Lygia'
'Bakewell, Clare'
_publ_section_title
;
 Amidines: a deeper look at the archetypal pro-ligand.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4977
_journal_page_last               4987
_journal_paper_doi               10.1039/d6dt00276e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C60 H78 Al2 N4'
_chemical_formula_sum            'C60 H78 Al2 N4'
_chemical_formula_weight         909.22
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-01-30 deposited with the CCDC.	2026-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                117.251(4)
_cell_angle_beta                 91.690(2)
_cell_angle_gamma                97.297(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0212(2)
_cell_length_b                   12.7128(5)
_cell_length_c                   13.2559(4)
_cell_measurement_reflns_used    11533
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.0940
_cell_measurement_theta_min      3.6610
_cell_volume                     1333.93(9)
_computing_cell_refinement       'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.127a 64-bit (release 27-10-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.118a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  82.00   0.50    0.70    --   48.99 -83.00  54.00  202
  2  ω    -83.00  18.00   0.50    0.70    --  -50.74  83.00 174.00  202
  3  ω   -121.00 -19.00   0.50    0.70    --  -87.86  83.00 174.00  204
  4  ω   -156.00 -82.00   0.50    0.70    --  -87.86 -83.00  54.00  148
  5  ω     27.00 129.00   0.50    0.70    --   95.64 -83.00  54.00  204
  6  ω     88.00 164.00   0.50    0.70    --   95.64  83.00 174.00  152
  7  ω    -13.00  13.00   0.50    0.70    --   32.00 107.00  25.43   52
  8  ω   -120.00 -75.00   0.50    0.70    --  -50.74 -77.00  60.00   90
  9  ω     26.00  52.00   0.50    0.70    --   56.00  78.00 -19.56   52
 10  ω     26.00  52.00   0.50    0.70    --   56.00  78.00 -49.78   52
 11  ω     26.00  52.00   0.50    0.70    --   56.00  76.00  33.45   52
 12  ω     26.00  52.00   0.50    0.70    --   56.00  77.00 -84.64   52
 13  ω     25.00  52.00   0.50    0.70    --   56.00  79.00-120.94   54
 14  ω   -147.00 -57.00   0.50    0.70    --  -72.00 -60.00 -76.75  180
 15  ω     22.00 111.00   0.50    0.70    --   95.64-125.00 -60.00  178
 16  ω     26.00 104.00   0.50    0.70    --   95.64 -95.00  30.00  156
 17  ω     22.00 111.00   0.50    0.70    --   95.64-125.00 150.00  178
 18  ω     22.00 111.00   0.50    0.70    --   95.64-125.00 150.00  178
 19  ω     22.00 111.00   0.50    0.70    --   95.64-125.00 -60.00  178
 20  ω     26.00 104.00   0.50    0.70    --   95.64 -95.00  30.00  156
 21  ω     22.00 111.00   0.50    0.70    --   95.64-125.00  60.00  178
 22  ω     22.00 111.00   0.50    0.70    --   95.64-125.00   0.00  178
 23  ω     22.00 111.00   0.50    0.70    --   95.64-125.00 -30.00  178
 24  ω     22.00 111.00   0.50    0.70    --   95.64-125.00-150.00  178
 25  ω     22.00 111.00   0.50    0.70    --   95.64-125.00-150.00  178
 26  ω   -169.00 -76.00   0.50    0.70    --  -96.00 -67.00 -14.40  186
 27  ω     62.00 171.00   0.50    0.70    --   96.00  16.00  95.60  218
 28  ω     33.00 112.00   0.50    0.70    --  101.75 -84.00-178.52  158
 29  ω     33.00 112.00   0.50    0.70    --  101.75 -84.00-178.52  158
 30  ω     33.00 107.00   0.50    0.70    --  101.75 -88.00 -44.98  148
 31  ω     62.00 177.00   0.50    0.70    --  101.75  15.00 -83.51  230
 32  ω     36.00  96.00   0.50    0.70    --  101.75 -75.00-119.00  120
 33  ω     34.00  94.00   0.50    0.70    --  101.75 -83.00 -22.80  120
 34  ω     37.00  69.00   0.50    0.70    --  101.75 -77.00-175.64   64
 35  ω    140.00 165.00   0.50    0.70    --  101.75  12.00-116.46   50
 36  ω     33.00  58.00   0.50    0.70    --  101.75 -84.00 146.21   50
 37  ω     82.00 112.00   0.50    0.70    --  101.75 -84.00-123.31   60
 38  ω     93.00 119.00   0.50    0.70    --  101.75  12.00-116.46   52
 39  ω     34.00  60.00   0.50    0.70    --  101.75 -82.00-138.89   52
 40  ω     35.00  71.00   0.50    0.70    --  101.75 -78.00  53.99   72
 41  ω     81.00 107.00   0.50    0.70    --  101.75 -88.00  40.02   52
 42  ω     33.00  74.00   0.50    0.70    --  101.75 -88.00  40.02   82
 43  ω     80.00 106.00   0.50    0.70    --  101.75 -87.00  89.38   52
 44  ω    106.00 132.00   0.50    0.70    --  101.75 -79.00   4.59   52
 45  ω     36.00  70.00   0.50    0.70    --  101.75 -79.00   4.59   68
 46  ω     75.00 104.00   0.50    0.70    --  101.75 -87.00 173.90   58
 47  ω     47.00 104.00   0.50    0.70    --  101.75  10.00-179.01  114
 48  ω    117.00 173.00   0.50    0.70    --  101.75  10.00-179.01  112
 49  ω     63.00 155.00   0.50    0.70    --  101.75  15.00 -13.57  184
 50  ω     58.00  84.00   0.50    0.70    --  101.75 -83.00 -90.43   52
 51  ω     78.00 105.00   0.50    0.70    --  101.75 -88.00   6.90   54
 52  ω     33.00  66.00   0.50    0.70    --  101.75 -84.00  87.37   66
 53  ω     34.00  63.00   0.50    0.70    --  101.75 -87.00 173.90   58
 54  ω     33.00  75.00   0.50    0.70    --  101.75 -75.00 111.35   84
 55  ω     35.00  68.00   0.50    0.70    --  101.75 -83.00 148.22   66
 56  ω     34.00  77.00   0.50    0.70    --  101.75 -79.00 -71.04   86
 57  ω     34.00  63.00   0.50    0.70    --  101.75 -90.00   4.77   58
 58  ω     34.00  70.00   0.50    0.70    --  101.75 -84.00-123.31   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0712266000
_diffrn_orient_matrix_UB_12      0.1322171000
_diffrn_orient_matrix_UB_13      0.0461197000
_diffrn_orient_matrix_UB_21      -0.0734917000
_diffrn_orient_matrix_UB_22      0.0014482000
_diffrn_orient_matrix_UB_23      -0.1056538000
_diffrn_orient_matrix_UB_31      -0.1395088000
_diffrn_orient_matrix_UB_32      0.0396693000
_diffrn_orient_matrix_UB_33      0.0630088000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25371
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         3.770
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.118a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4815
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0775
_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)+(0.1414P)²+0.8852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2134
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3879
_reflns_number_total             4815
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00276e3.cif
_cod_data_source_block           depAmmesAlH2_20-Al
_cod_depositor_comments
'Adding full bibliography for 7720566--7720581.cif.'
_cod_original_cell_volume        1333.93(8)
_cod_database_code               7720571
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C60 H78 Al2 N4'
_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.
;
_cell_oxdiff_angle_alpha         117.251(4)
_cell_oxdiff_angle_beta          91.690(2)
_cell_oxdiff_angle_gamma         97.296(2)
_cell_oxdiff_length_a            9.02116(18)
_cell_oxdiff_length_b            12.7128(5)
_cell_oxdiff_length_c            13.2559(4)
_cell_oxdiff_measurement_reflns_used 11533
_cell_oxdiff_volume              1333.93(7)
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.753
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name exp_69_DVT-465_full_exp.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C19-C20 \\sim C19-C20A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C20A)
4. Others
 Sof(H19C)=Sof(H19D)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C29(H29A,H29B), C17(H17A,H17B), C19(H19A,H19B), C19(H19C,H19D)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C23(H23), C24(H24), C25(H25), C13(H13), C15(H15), C14(H14)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C8(H8A,H8B,H8C), C30(H30A,H30B,H30C), C9(H9A,H9B,H9C),
 C28(H28A,H28B,H28C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C20A(H20D,H20E,
 H20F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.652
_oxdiff_exptl_absorpt_empirical_full_min 0.207
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.36266(9) 0.94145(7) 0.43689(7) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.3337(2) 0.7980(2) 0.45222(19) 0.0273(5) Uani 1 1 d . . . . .
N1 N 0.2913(2) 0.7954(2) 0.2880(2) 0.0286(5) Uani 1 1 d . . . . .
C1 C 0.3003(3) 0.7269(3) 0.3397(2) 0.0286(6) Uani 1 1 d . . . . .
C7 C 0.1815(3) 0.5207(2) 0.3080(2) 0.0280(6) Uani 1 1 d . . . . .
C2 C 0.2864(3) 0.5929(2) 0.2801(2) 0.0269(6) Uani 1 1 d . . . . .
C21 C 0.3522(3) 0.7579(2) 0.5354(2) 0.0286(6) Uani 1 1 d . . . . .
C4 C 0.3707(3) 0.4141(3) 0.1413(2) 0.0319(6) Uani 1 1 d . . . . .
H4 H 0.436011 0.377631 0.084601 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2657(3) 0.3411(3) 0.1660(3) 0.0328(6) Uani 1 1 d . . . . .
C3 C 0.3835(3) 0.5374(3) 0.1960(2) 0.0293(6) Uani 1 1 d . . . . .
C10 C 0.0743(3) 0.5688(3) 0.3969(2) 0.0319(6) Uani 1 1 d . . . . .
H10A H 0.107926 0.562713 0.464756 0.048 Uiso 1 1 calc R U . . .
H10B H -0.026296 0.522142 0.366524 0.048 Uiso 1 1 calc R U . . .
H10C H 0.071234 0.652975 0.417504 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0905(3) 0.6893(3) 0.1273(3) 0.0314(6) Uani 1 1 d . . . . .
C6 C 0.1744(3) 0.3971(3) 0.2505(2) 0.0310(6) Uani 1 1 d . . . . .
H6 H 0.103830 0.348964 0.270007 0.037 Uiso 1 1 calc R U . . .
C23 C 0.4662(3) 0.6450(3) 0.6113(3) 0.0331(6) Uani 1 1 d . . . . .
H23 H 0.539751 0.597180 0.609819 0.040 Uiso 1 1 calc R U . . .
C26 C 0.2551(3) 0.7917(2) 0.6229(2) 0.0290(6) Uani 1 1 d . . . . .
C24 C 0.3629(3) 0.6679(3) 0.6902(2) 0.0333(6) Uani 1 1 d . . . . .
H24 H 0.361412 0.631596 0.738922 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2606(3) 0.7441(3) 0.6987(2) 0.0324(6) Uani 1 1 d . . . . .
H25 H 0.194037 0.763845 0.756691 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4651(3) 0.6908(3) 0.5332(2) 0.0310(6) Uani 1 1 d . . . . .
C11 C 0.2376(3) 0.7533(2) 0.1723(2) 0.0291(6) Uani 1 1 d . . . . .
C8 C 0.5075(3) 0.6079(3) 0.1664(3) 0.0336(6) Uani 1 1 d . . . . .
H8A H 0.472162 0.614040 0.098977 0.050 Uiso 1 1 calc R U . . .
H8B H 0.595364 0.566738 0.150361 0.050 Uiso 1 1 calc R U . . .
H8C H 0.535102 0.688369 0.230777 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3292(3) 0.7846(3) 0.1027(2) 0.0310(6) Uani 1 1 d . . . . .
C27 C 0.5874(3) 0.6740(3) 0.4550(2) 0.0325(6) Uani 1 1 d . . . . .
H27A H 0.586971 0.731471 0.423884 0.039 Uiso 1 1 calc R U . . .
H27B H 0.565967 0.592092 0.390128 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0472(3) 0.6484(3) 0.0133(3) 0.0363(7) Uani 1 1 d . . . . .
H13 H -0.049849 0.602940 -0.017671 0.044 Uiso 1 1 calc R U . . .
C29 C 0.1487(3) 0.8789(3) 0.6329(2) 0.0325(6) Uani 1 1 d . . . . .
H29A H 0.080075 0.842901 0.561799 0.039 Uiso 1 1 calc R U . . .
H29B H 0.208547 0.952740 0.638733 0.039 Uiso 1 1 calc R U . . .
C17 C -0.0248(3) 0.6745(3) 0.2018(3) 0.0342(7) Uani 1 1 d . . . . .
H17A H 0.022366 0.650649 0.255008 0.041 Uiso 1 1 calc R U . . .
H17B H -0.107186 0.609347 0.153350 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4750(3) 0.8698(3) 0.1491(3) 0.0408(7) Uani 1 1 d D . . . .
H19A H 0.544933 0.852402 0.089297 0.049 Uiso 0.50(2) 1 calc R U P A 1
H19B H 0.523376 0.863876 0.213922 0.049 Uiso 0.50(2) 1 calc R U P A 1
H19C H 0.553449 0.833031 0.099644 0.049 Uiso 0.50(2) 1 calc R U P A 2
H19D H 0.504450 0.879902 0.225931 0.049 Uiso 0.50(2) 1 calc R U P A 2
C15 C 0.2796(3) 0.7422(3) -0.0111(3) 0.0343(7) Uani 1 1 d . . . . .
H15 H 0.342110 0.762125 -0.058268 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1412(4) 0.6717(3) -0.0574(3) 0.0386(7) Uani 1 1 d . . . . .
H14 H 0.110812 0.639565 -0.136435 0.046 Uiso 1 1 calc R U . . .
C30 C 0.0545(3) 0.9139(3) 0.7334(3) 0.0396(7) Uani 1 1 d . . . . .
H30A H -0.011672 0.968551 0.731620 0.059 Uiso 1 1 calc R U . . .
H30B H 0.120828 0.953745 0.804795 0.059 Uiso 1 1 calc R U . . .
H30C H -0.006234 0.841788 0.728545 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2525(4) 0.2069(3) 0.1037(3) 0.0481(8) Uani 1 1 d . . . . .
H9A H 0.185268 0.175287 0.033341 0.072 Uiso 1 1 calc R U . . .
H9B H 0.211627 0.173197 0.152284 0.072 Uiso 1 1 calc R U . . .
H9C H 0.351938 0.184612 0.084855 0.072 Uiso 1 1 calc R U . . .
C28 C 0.7430(3) 0.6924(3) 0.5145(3) 0.0438(8) Uani 1 1 d . . . . .
H28A H 0.819413 0.691544 0.463244 0.066 Uiso 1 1 calc R U . . .
H28B H 0.749278 0.627730 0.534608 0.066 Uiso 1 1 calc R U . . .
H28C H 0.760214 0.769600 0.583950 0.066 Uiso 1 1 calc R U . . .
C18 C -0.0899(4) 0.7887(3) 0.2703(3) 0.0486(8) Uani 1 1 d . . . . .
H18A H -0.137332 0.812474 0.218086 0.073 Uiso 1 1 calc R U . . .
H18B H -0.009295 0.852806 0.320548 0.073 Uiso 1 1 calc R U . . .
H18C H -0.165052 0.774337 0.316351 0.073 Uiso 1 1 calc R U . . .
C20 C 0.431(2) 0.9953(11) 0.1885(15) 0.060(3) Uani 0.50(2) 1 d D . P A 1
H20A H 0.377895 0.997705 0.124184 0.090 Uiso 0.50(2) 1 calc R U P A 1
H20B H 0.521787 1.055761 0.216411 0.090 Uiso 0.50(2) 1 calc R U P A 1
H20C H 0.365322 1.012127 0.249919 0.090 Uiso 0.50(2) 1 calc R U P A 1
C20A C 0.472(2) 0.9930(11) 0.1578(15) 0.060(3) Uani 0.50(2) 1 d D . P A 2
H20D H 0.435788 0.984139 0.083450 0.090 Uiso 0.50(2) 1 calc R U P A 2
H20E H 0.573334 1.039310 0.181147 0.090 Uiso 0.50(2) 1 calc R U P A 2
H20F H 0.404403 1.034850 0.214441 0.090 Uiso 0.50(2) 1 calc R U P A 2
H H 0.528(4) 0.975(3) 0.417(3) 0.033(8) Uiso 1 1 d . . . . .
HA H 0.256(4) 1.033(3) 0.465(3) 0.053(10) Uiso 1 1 d . . . . .
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 0 0.0445
-5 1 4 0.1190
-1 -7 0 0.0304
2 7 -1 0.0540
1 -7 -1 0.0713
0 3 -9 0.0740
-6 3 -1 0.1390
0 -3 9 0.1255
3 -4 7 0.1895
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 67.69(10) . . ?
N2 Al1 H 112.2(11) . . ?
N2 Al1 HA 127.3(14) . . ?
N1 Al1 H 101.0(11) . . ?
N1 Al1 HA 110.9(14) . . ?
H Al1 HA 119.3(18) . . ?
C1 N2 Al1 93.42(17) . . ?
C1 N2 C21 125.4(2) . . ?
C21 N2 Al1 140.71(19) . . ?
C1 N1 Al1 89.45(17) . . ?
C1 N1 C11 125.4(2) . . ?
C11 N1 Al1 144.99(19) . . ?
N2 C1 C2 125.6(2) . . ?
N1 C1 N2 109.0(2) . . ?
N1 C1 C2 125.3(2) . . ?
C2 C7 C10 124.1(3) . . ?
C6 C7 C2 119.0(3) . . ?
C6 C7 C10 116.9(2) . . ?
C7 C2 C1 121.6(2) . . ?
C7 C2 C3 119.0(3) . . ?
C3 C2 C1 119.4(2) . . ?
C26 C21 N2 117.3(2) . . ?
C22 C21 N2 121.7(2) . . ?
C22 C21 C26 121.0(3) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.5(3) . . ?
C4 C5 C9 121.4(3) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C9 121.3(3) . . ?
C2 C3 C8 122.8(3) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 C8 117.8(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C11 C12 C17 122.3(3) . . ?
C13 C12 C11 118.8(3) . . ?
C13 C12 C17 118.6(2) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 C7 122.8(3) . . ?
C5 C6 H6 118.6 . . ?
C24 C23 H23 119.3 . . ?
C24 C23 C22 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C21 C26 C29 119.9(2) . . ?
C25 C26 C21 118.5(3) . . ?
C25 C26 C29 121.6(3) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C21 C22 C27 121.6(3) . . ?
C23 C22 C21 117.9(3) . . ?
C23 C22 C27 120.4(3) . . ?
C12 C11 N1 122.0(2) . . ?
C16 C11 N1 118.6(2) . . ?
C16 C11 C12 119.2(3) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C16 C19 122.4(3) . . ?
C15 C16 C11 119.3(3) . . ?
C15 C16 C19 118.1(3) . . ?
C22 C27 H27A 109.0 . . ?
C22 C27 H27B 109.0 . . ?
C22 C27 C28 112.8(2) . . ?
H27A C27 H27B 107.8 . . ?
C28 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C12 C13 H13 119.0 . . ?
C12 C13 C14 121.9(3) . . ?
C14 C13 H13 119.0 . . ?
C26 C29 H29A 108.4 . . ?
C26 C29 H29B 108.4 . . ?
C26 C29 C30 115.5(2) . . ?
H29A C29 H29B 107.5 . . ?
C30 C29 H29A 108.4 . . ?
C30 C29 H29B 108.4 . . ?
C12 C17 H17A 109.1 . . ?
C12 C17 H17B 109.1 . . ?
C12 C17 C18 112.5(3) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C19 H19A 110.8 . . ?
C16 C19 H19B 110.8 . . ?
C16 C19 H19C 108.5 . . ?
C16 C19 H19D 108.5 . . ?
C16 C19 C20 104.8(7) . . ?
C16 C19 C20A 115.1(7) . . ?
H19A C19 H19B 108.9 . . ?
H19C C19 H19D 107.5 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C20A C19 H19C 108.5 . . ?
C20A C19 H19D 108.5 . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.912(2) . ?
Al1 N1 2.006(2) . ?
Al1 H 1.56(3) . ?
Al1 HA 1.52(4) . ?
N2 C1 1.343(4) . ?
N2 C21 1.424(3) . ?
N1 C1 1.340(4) . ?
N1 C11 1.419(4) . ?
C1 C2 1.499(4) . ?
C7 C2 1.409(4) . ?
C7 C10 1.502(4) . ?
C7 C6 1.389(4) . ?
C2 C3 1.416(4) . ?
C21 C26 1.413(4) . ?
C21 C22 1.402(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.393(4) . ?
C4 C3 1.380(4) . ?
C5 C6 1.383(4) . ?
C5 C9 1.504(4) . ?
C3 C8 1.516(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C11 1.418(4) . ?
C12 C13 1.379(4) . ?
C12 C17 1.508(4) . ?
C6 H6 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.376(4) . ?
C23 C22 1.402(4) . ?
C26 C25 1.394(4) . ?
C26 C29 1.520(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(4) . ?
C25 H25 0.9500 . ?
C22 C27 1.504(4) . ?
C11 C16 1.411(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 C19 1.503(4) . ?
C16 C15 1.386(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.527(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.522(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.523(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C20 1.545(11) . ?
C19 C20A 1.521(10) . ?
C15 H15 0.9500 . ?
C15 C14 1.381(4) . ?
C14 H14 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
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 N2 C1 N1 -6.4(2) . . . . ?
Al1 N2 C1 C2 169.5(2) . . . . ?
Al1 N2 C21 C26 69.7(4) . . . . ?
Al1 N2 C21 C22 -108.2(3) . . . . ?
Al1 N1 C1 N2 6.1(2) . . . . ?
Al1 N1 C1 C2 -169.8(2) . . . . ?
Al1 N1 C11 C12 -115.5(3) . . . . ?
Al1 N1 C11 C16 59.2(4) . . . . ?
N2 C1 C2 C7 59.2(4) . . . . ?
N2 C1 C2 C3 -119.0(3) . . . . ?
N2 C21 C26 C25 173.8(2) . . . . ?
N2 C21 C26 C29 -6.6(4) . . . . ?
N2 C21 C22 C23 -173.9(2) . . . . ?
N2 C21 C22 C27 9.7(4) . . . . ?
N1 C1 C2 C7 -125.6(3) . . . . ?
N1 C1 C2 C3 56.2(4) . . . . ?
N1 C11 C16 C19 -5.6(4) . . . . ?
N1 C11 C16 C15 178.7(3) . . . . ?
C1 N2 C21 C26 -120.1(3) . . . . ?
C1 N2 C21 C22 62.0(4) . . . . ?
C1 N1 C11 C12 58.7(4) . . . . ?
C1 N1 C11 C16 -126.6(3) . . . . ?
C1 C2 C3 C4 179.9(2) . . . . ?
C1 C2 C3 C8 2.9(4) . . . . ?
C7 C2 C3 C4 1.7(4) . . . . ?
C7 C2 C3 C8 -175.3(2) . . . . ?
C2 C7 C6 C5 -0.3(4) . . . . ?
C21 N2 C1 N1 179.8(2) . . . . ?
C21 N2 C1 C2 -4.3(4) . . . . ?
C21 C26 C25 C24 2.0(4) . . . . ?
C21 C26 C29 C30 -177.2(3) . . . . ?
C21 C22 C27 C28 134.8(3) . . . . ?
C4 C5 C6 C7 1.6(4) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C5 C4 C3 C8 176.8(3) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C3 C4 C5 C9 179.0(3) . . . . ?
C10 C7 C2 C1 0.8(4) . . . . ?
C10 C7 C2 C3 179.0(2) . . . . ?
C10 C7 C6 C5 179.4(3) . . . . ?
C12 C11 C16 C19 169.2(3) . . . . ?
C12 C11 C16 C15 -6.4(4) . . . . ?
C12 C13 C14 C15 -2.8(5) . . . . ?
C6 C7 C2 C1 -179.6(2) . . . . ?
C6 C7 C2 C3 -1.3(4) . . . . ?
C23 C24 C25 C26 4.2(4) . . . . ?
C23 C22 C27 C28 -41.5(4) . . . . ?
C26 C21 C22 C23 8.3(4) . . . . ?
C26 C21 C22 C27 -168.1(3) . . . . ?
C24 C23 C22 C21 -2.0(4) . . . . ?
C24 C23 C22 C27 174.4(3) . . . . ?
C25 C26 C29 C30 2.4(4) . . . . ?
C22 C21 C26 C25 -8.3(4) . . . . ?
C22 C21 C26 C29 171.3(2) . . . . ?
C22 C23 C24 C25 -4.2(4) . . . . ?
C11 N1 C1 N2 -170.5(2) . . . . ?
C11 N1 C1 C2 13.5(4) . . . . ?
C11 C12 C13 C14 -2.4(5) . . . . ?
C11 C12 C17 C18 74.9(4) . . . . ?
C11 C16 C19 C20 -87.9(7) . . . . ?
C11 C16 C19 C20A -107.0(8) . . . . ?
C11 C16 C15 C14 1.2(5) . . . . ?
C16 C15 C14 C13 3.5(5) . . . . ?
C13 C12 C11 N1 -178.4(3) . . . . ?
C13 C12 C11 C16 7.0(4) . . . . ?
C13 C12 C17 C18 -99.3(3) . . . . ?
C29 C26 C25 C24 -177.6(3) . . . . ?
C17 C12 C11 N1 7.5(4) . . . . ?
C17 C12 C11 C16 -167.2(3) . . . . ?
C17 C12 C13 C14 172.0(3) . . . . ?
C19 C16 C15 C14 -174.6(3) . . . . ?
C15 C16 C19 C20 87.8(7) . . . . ?
C15 C16 C19 C20A 68.6(8) . . . . ?
C9 C5 C6 C7 -178.6(3) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0614 7.0984 0.2905 0.9563 -0.0249 0.2913
-5.1870 1.1270 3.6552 -0.0519 -0.0034 0.9986
-0.8515 -7.1099 0.2576 -0.9888 0.0251 -0.1470
2.1950 6.7501 -1.2076 0.9931 -0.0240 -0.1145
1.2999 -6.7131 -1.2178 -0.8512 0.0234 -0.5244
-0.3054 3.3099 -8.5519 0.0215 0.9308 -0.3649
-5.6063 3.3437 -0.5933 0.0154 0.4795 0.8774
0.1015 -3.2007 8.5642 -0.0210 -0.9169 0.3985
3.4248 -4.3972 6.7760 -0.0249 -0.9740 -0.2253
