#------------------------------------------------------------------------------
#$Date: 2022-05-03 01:24:37 +0300 (Tue, 03 May 2022) $
#$Revision: 274805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/68/1566890.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_1566890
loop_
_publ_author_name
'Dhara, Debabrata'
'Jayaraman, Arumugam'
'Härterich, Marcel'
'Dewhurst, Rian'
'Braunschweig, Holger'
_publ_section_title
;
 Generation of a transient base-stabilised arylalumylene for the facile
 deconstruction of aromatic molecules
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01436J
_journal_year                    2022
_chemical_formula_moiety         'C68 H80 Al2 N4'
_chemical_formula_sum            'C68 H80 Al2 N4'
_chemical_formula_weight         1007.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-16
_audit_creation_method           'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 117.934(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.9198(2)
_cell_length_b                   22.2833(2)
_cell_length_c                   17.4576(3)
_cell_measurement_reflns_used    19608
_cell_measurement_temperature    99.9(7)
_cell_measurement_theta_max      77.2950
_cell_measurement_theta_min      3.5480
_cell_volume                     5815.14(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.73a (Rigaku OD, 2020)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9891
_diffrn_measured_fraction_theta_max 0.9874
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  17.00   0.50    5.00    --  -47.45 102.00  19.00  198
  2  ω      5.00  74.00   0.50    5.00    --   47.45-102.00 -84.00  138
  3  ω   -122.00 -95.00   0.50   15.00    --  -86.25-102.00 -84.00   54
  4  ω    -73.00 -48.00   0.50   15.00    --  -86.25 102.00  19.00   50
  5  ω     78.00 109.00   0.50   15.00    --  107.75-102.00 -84.00   62
  6  ω    132.00 168.00   0.50   15.00    --  107.75 102.00  19.00   72
  7  ω   -120.00 -71.00   0.50    5.00    --  -47.45-125.00-180.00   98
  8  ω    -12.00  28.00   0.50    5.00    --  -47.45  19.00 -90.00   80
  9  ω   -112.00 -71.00   0.50    5.00    --  -47.45-125.00  90.00   82
 10  ω   -119.00 -75.00   0.50    5.00    --  -47.45-125.00   0.00   88
 11  ω   -101.00 -71.00   0.50    5.00    --  -47.45-125.00 -30.00   60
 12  ω    -50.00 -25.00   0.50   15.00    --  -86.25  45.00-120.00   50
 13  ω     35.00  60.00   0.50   15.00    --  107.75 -61.00 150.00   50
 14  ω     40.00  71.00   0.50   15.00    --  107.75 -61.00-180.00   62
 15  ω     36.00  70.00   0.50   15.00    --  107.75 -61.00 -90.00   68
 16  ω     59.00 105.00   0.50   15.00    --  107.75 -77.00-150.00   92
 17  ω     58.00  84.00   0.50   15.00    --  107.75-125.00 -90.00   52
 18  ω     45.00  90.00   0.50   15.00    --  107.75 -77.00  90.00   90
 19  ω     35.00  93.00   0.50   15.00    --  107.75 -77.00 150.00  116
 20  ω     35.00  60.00   0.50   15.00    --  107.75-125.00 120.00   50
 21  ω     35.00  70.00   0.50   15.00    --  107.75 -77.00   0.00   70
 22  ω    134.00 171.00   0.50   15.00    --  107.75 125.00 150.00   74
 23  ω     71.00  98.00   0.50   15.00    --  107.75 -94.00  90.00   54
 24  ω     91.00 176.00   0.50   15.00    --  107.75  61.00-120.00  170
 25  ω     96.00 127.00   0.50   15.00    --  107.75  45.00  90.00   62
 26  ω     56.00  99.00   0.50   15.00    --  107.75-125.00  30.00   86
 27  ω     84.00 109.00   0.50   15.00    --  107.75 -94.00 -30.00   50
 28  ω     47.00 102.00   0.50   15.00    --  107.75 -94.00 -60.00  110
 29  ω     36.00  71.00   0.50   15.00    --  107.75-125.00  90.00   70
 30  ω     76.00 107.00   0.50   15.00    --  107.75-125.00  90.00   62
 31  ω     98.00 125.00   0.50   15.00    --  107.75  30.00-150.00   54
 32  ω    138.00 178.00   0.50   15.00    --  107.75  30.00-150.00   80
 33  ω    118.00 144.00   0.50   15.00    --  107.75 125.00 -30.00   52
 34  ω     98.00 124.00   0.50   15.00    --  107.75 125.00 120.00   52
 35  ω    151.00 177.00   0.50   15.00    --  107.75 125.00 120.00   52
 36  ω     35.00  66.00   0.50   15.00    --  107.75 -61.00   0.00   62
 37  ω    103.00 129.00   0.50   15.00    --  107.75  30.00   0.00   52
 38  ω    123.00 176.00   0.50   15.00    --  107.75  45.00 120.00  106
 39  ω    102.00 127.00   0.50   15.00    --  107.75 125.00  90.00   50
 40  ω    142.00 168.00   0.50   15.00    --  107.75 125.00  90.00   52
 41  ω     75.00 100.00   0.50   15.00    --  107.75 -77.00 -90.00   50
 42  ω     35.00  61.00   0.50   15.00    --  107.75 -77.00 -60.00   52
 43  ω     37.00  69.00   0.50   15.00    --  107.75 -94.00 -30.00   64
 44  ω     45.00  71.00   0.50   15.00    --  107.75 -94.00 120.00   52
 45  ω     35.00  68.00   0.50   15.00    --  107.75 -61.00  90.00   66
 46  ω    142.00 176.00   0.50   15.00    --  107.75  45.00  90.00   68
 47  ω     38.00  64.00   0.50   15.00    --  107.75 -61.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0523116000
_diffrn_orient_matrix_UB_12      0.0555774000
_diffrn_orient_matrix_UB_13      -0.0511175000
_diffrn_orient_matrix_UB_21      -0.0345117000
_diffrn_orient_matrix_UB_22      -0.0356728000
_diffrn_orient_matrix_UB_23      -0.0852651000
_diffrn_orient_matrix_UB_31      -0.0818157000
_diffrn_orient_matrix_UB_32      -0.0204651000
_diffrn_orient_matrix_UB_33      0.0096898000
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        77.1716
_diffrn_reflns_theta_max         77.5759
_diffrn_reflns_theta_min         3.0021
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.73a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       block
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.034
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0384
_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)+(0.0497P)²+5.4665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1017
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5462
_reflns_number_total             6108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01436j2.cif
_cod_data_source_block           MaHa090_DeDh_a
_cod_original_cell_volume        5815.16(14)
_cod_database_code               1566890
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.977
_cell_oxdiff_length_a            16.9211(3)
_cell_oxdiff_length_b            22.2821(4)
_cell_oxdiff_length_c            17.4589(3)
_cell_oxdiff_angle_alpha         90.0300(13)
_cell_oxdiff_angle_beta          117.9438(19)
_cell_oxdiff_angle_gamma         89.9729(15)
_cell_oxdiff_volume              5815.16(18)
_cell_oxdiff_measurement_reflns_used 19662
_oxdiff_exptl_absorpt_empirical_full_min 0.737
_oxdiff_exptl_absorpt_empirical_full_max 1.385
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
0142329f865aea91393bc3a0a4a6ad7142034368395
;
_diffrn_oxdiff_digest_hkl
;
011e98fc0746db6f80e08bcc5b425495c1e63a
;
_reflns_odcompleteness_completeness 98.91
_reflns_odcompleteness_theta     77.17
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C68 H80 Al2 N4'
_chemical_oxdiff_usercomment     DD179
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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_1 Al 0.38733(2) 0.27788(2) 0.59017(2) 0.01718(10) Uani 1 1 d . . . . .
C2_1 C 0.36909(9) 0.27054(6) 0.47115(8) 0.0226(3) Uani 1 1 d . . . . .
H2_1 H 0.4082 0.2515 0.4535 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.29064(8) 0.29756(6) 0.41878(8) 0.0222(3) Uani 1 1 d . . . . .
H3_1 H 0.2737 0.3003 0.3587 0.027 Uiso 1 1 calc R U . . .
C4_1 C 0.22923(8) 0.32321(6) 0.44929(8) 0.0195(2) Uani 1 1 d . . . . .
H4A_1 H 0.2151 0.3656 0.4282 0.023 Uiso 1 1 calc R U . . .
N1_2 N 0.37362(7) 0.13894(5) 0.60773(7) 0.0219(2) Uani 1 1 d . . . . .
C2_2 C 0.37880(8) 0.19487(6) 0.63993(8) 0.0197(2) Uani 1 1 d . . . . .
N3_2 N 0.38604(7) 0.18543(5) 0.71944(7) 0.0209(2) Uani 1 1 d . . . . .
C4_2 C 0.38773(9) 0.12472(6) 0.73840(9) 0.0254(3) Uani 1 1 d . . . . .
C5_2 C 0.37982(9) 0.09531(6) 0.66737(9) 0.0259(3) Uani 1 1 d . . . . .
C6_2 C 0.36792(9) 0.12548(6) 0.52343(9) 0.0268(3) Uani 1 1 d . . . . .
H6A_2 H 0.4245 0.1079 0.5318 0.040 Uiso 1 1 calc R U . . .
H6B_2 H 0.3563 0.1626 0.4897 0.040 Uiso 1 1 calc R U . . .
H6C_2 H 0.3191 0.0970 0.4923 0.040 Uiso 1 1 calc R U . . .
C7_2 C 0.39383(9) 0.23352(6) 0.77906(9) 0.0248(3) Uani 1 1 d . . . . .
H7A_2 H 0.4524 0.2312 0.8307 0.037 Uiso 1 1 calc R U . . .
H7B_2 H 0.3465 0.2294 0.7960 0.037 Uiso 1 1 calc R U . . .
H7C_2 H 0.3879 0.2724 0.7505 0.037 Uiso 1 1 calc R U . . .
C8_2 C 0.40268(11) 0.10221(7) 0.82464(10) 0.0330(3) Uani 1 1 d . . . . .
H8A_2 H 0.4591 0.1183 0.8701 0.050 Uiso 1 1 calc R U . . .
H8B_2 H 0.4055 0.0583 0.8254 0.050 Uiso 1 1 calc R U . . .
H8C_2 H 0.3533 0.1152 0.8352 0.050 Uiso 1 1 calc R U . . .
C9_2 C 0.38152(12) 0.02972(6) 0.65127(11) 0.0375(4) Uani 1 1 d . . . . .
H9A_2 H 0.3856 0.0072 0.7012 0.056 Uiso 1 1 calc R U . . .
H9B_2 H 0.4335 0.0204 0.6427 0.056 Uiso 1 1 calc R U . . .
H9C_2 H 0.3266 0.0184 0.5993 0.056 Uiso 1 1 calc R U . . .
C1_3 C 0.50343(8) 0.31017(5) 0.68898(8) 0.0188(2) Uani 1 1 d . . . . .
C2_3 C 0.50860(8) 0.36197(6) 0.73840(8) 0.0210(3) Uani 1 1 d . . . . .
C3_3 C 0.58665(9) 0.37601(6) 0.81465(9) 0.0263(3) Uani 1 1 d . . . . .
H3_3 H 0.5869 0.4096 0.8482 0.032 Uiso 1 1 calc R U . . .
C4_3 C 0.66329(9) 0.34169(7) 0.84175(10) 0.0309(3) Uani 1 1 d . . . . .
H4_3 H 0.7158 0.3515 0.8936 0.037 Uiso 1 1 calc R U . . .
C5_3 C 0.66247(9) 0.29292(6) 0.79232(9) 0.0283(3) Uani 1 1 d . . . . .
H5_3 H 0.7155 0.2702 0.8088 0.034 Uiso 1 1 calc R U . . .
C6_3 C 0.58394(8) 0.27677(6) 0.71818(8) 0.0221(3) Uani 1 1 d . . . . .
C1_4 C 0.43349(8) 0.40681(5) 0.71078(8) 0.0213(3) Uani 1 1 d . . . . .
C2_4 C 0.38571(9) 0.41544(6) 0.75767(9) 0.0235(3) Uani 1 1 d . . . . .
C3_4 C 0.31821(9) 0.45872(6) 0.72996(9) 0.0266(3) Uani 1 1 d . . . . .
H3_4 H 0.2854 0.4636 0.7613 0.032 Uiso 1 1 calc R U . . .
C4_4 C 0.29744(9) 0.49488(6) 0.65829(9) 0.0271(3) Uani 1 1 d . . . . .
C5_4 C 0.34749(9) 0.48746(6) 0.61448(9) 0.0261(3) Uani 1 1 d . . . . .
H5_4 H 0.3358 0.5127 0.5665 0.031 Uiso 1 1 calc R U . . .
C6_4 C 0.41434(8) 0.44404(6) 0.63898(9) 0.0232(3) Uani 1 1 d . . . . .
C7_4 C 0.40319(10) 0.37957(6) 0.83761(9) 0.0297(3) Uani 1 1 d . . . . .
H7A_4 H 0.4194 0.4069 0.8867 0.045 Uiso 1 1 calc R U . . .
H7B_4 H 0.4524 0.3514 0.8508 0.045 Uiso 1 1 calc R U . . .
H7C_4 H 0.3491 0.3572 0.8271 0.045 Uiso 1 1 calc R U . . .
C8_4 C 0.22275(10) 0.54041(7) 0.62913(11) 0.0351(3) Uani 1 1 d . . . . .
H8A_4 H 0.2260 0.5615 0.6798 0.053 Uiso 1 1 calc R U . . .
H8B_4 H 0.1650 0.5199 0.5988 0.053 Uiso 1 1 calc R U . . .
H8C_4 H 0.2288 0.5694 0.5899 0.053 Uiso 1 1 calc R U . . .
C9_4 C 0.46316(10) 0.43687(7) 0.58573(10) 0.0308(3) Uani 1 1 d . . . . .
H9A_4 H 0.5266 0.4287 0.6243 0.046 Uiso 1 1 calc R U . . .
H9B_4 H 0.4575 0.4739 0.5532 0.046 Uiso 1 1 calc R U . . .
H9C_4 H 0.4371 0.4034 0.5452 0.046 Uiso 1 1 calc R U . . .
C1_5 C 0.58930(8) 0.22172(6) 0.67117(9) 0.0224(3) Uani 1 1 d . . . . .
C2_5 C 0.59277(8) 0.22673(6) 0.59234(9) 0.0241(3) Uani 1 1 d . . . . .
C3_5 C 0.60013(8) 0.17490(6) 0.55123(9) 0.0265(3) Uani 1 1 d . . . . .
H3_5 H 0.6013 0.1784 0.4975 0.032 Uiso 1 1 calc R U . . .
C4_5 C 0.60583(9) 0.11812(6) 0.58696(9) 0.0281(3) Uani 1 1 d . . . . .
C5_5 C 0.60493(9) 0.11396(6) 0.66586(9) 0.0272(3) Uani 1 1 d . . . . .
H5_5 H 0.6091 0.0755 0.6910 0.033 Uiso 1 1 calc R U . . .
C6_5 C 0.59804(8) 0.16474(6) 0.70924(9) 0.0246(3) Uani 1 1 d . . . . .
C7_5 C 0.59481(9) 0.28754(6) 0.55520(10) 0.0289(3) Uani 1 1 d . . . . .
H7A_5 H 0.6448 0.3110 0.5985 0.043 Uiso 1 1 calc R U . . .
H7B_5 H 0.5385 0.3086 0.5397 0.043 Uiso 1 1 calc R U . . .
H7C_5 H 0.6025 0.2825 0.5033 0.043 Uiso 1 1 calc R U . . .
C8_5 C 0.61591(11) 0.06228(7) 0.54296(11) 0.0379(4) Uani 1 1 d . . . . .
H8A_5 H 0.6423 0.0301 0.5858 0.057 Uiso 1 1 calc R U . . .
H8B_5 H 0.6550 0.0710 0.5170 0.057 Uiso 1 1 calc R U . . .
H8C_5 H 0.5570 0.0496 0.4976 0.057 Uiso 1 1 calc R U . . .
C9_5 C 0.60430(9) 0.15723(6) 0.79789(9) 0.0290(3) Uani 1 1 d . . . . .
H9A_5 H 0.6658 0.1651 0.8425 0.044 Uiso 1 1 calc R U . . .
H9B_5 H 0.5875 0.1161 0.8042 0.044 Uiso 1 1 calc R U . . .
H9C_5 H 0.5637 0.1856 0.8045 0.044 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.0188
-2 -1 0 0.0154
1 0 -2 0.0453
2 1 -1 0.0354
-1 -2 -2 0.0337
-1 1 2 0.0680
-1 0 1 0.0556
1 -2 -2 0.0376
-1 2 2 0.0637
-1 1 1 0.0532
1 -1 -1 0.0319
-1 -2 0 0.0216
1 2 0 0.0223
0 -1 0 0.0311
0 1 0 0.0232
2 -2 1 0.0220
-2 2 -1 0.0232
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
C2_1 Al1_1 C4_1 92.08(5) . 2_556 ?
C2_1 Al1_1 C1_3 122.42(5) . . ?
C4_1 Al1_1 C1_3 120.57(5) 2_556 . ?
C2_1 Al1_1 C2_2 111.22(5) . . ?
C4_1 Al1_1 C2_2 109.79(5) 2_556 . ?
C1_3 Al1_1 C2_2 100.84(5) . . ?
C3_1 C2_1 Al1_1 107.31(9) . . ?
C3_1 C2_1 H2_1 126.3 . . ?
Al1_1 C2_1 H2_1 126.3 . . ?
C2_1 C3_1 C4_1 124.01(12) . . ?
C2_1 C3_1 H3_1 118.0 . . ?
C4_1 C3_1 H3_1 118.0 . . ?
C3_1 C4_1 C4_1 112.67(11) . 2_556 ?
C3_1 C4_1 Al1_1 114.75(9) . 2_556 ?
C4_1 C4_1 Al1_1 103.51(9) 2_556 2_556 ?
C3_1 C4_1 H4A_1 108.6 . . ?
C4_1 C4_1 H4A_1 108.6 2_556 . ?
Al1_1 C4_1 H4A_1 108.6 2_556 . ?
C2_2 N1_2 C5_2 111.42(11) . . ?
C2_2 N1_2 C6_2 124.65(11) . . ?
C5_2 N1_2 C6_2 123.83(11) . . ?
N3_2 C2_2 N1_2 103.90(11) . . ?
N3_2 C2_2 Al1_1 125.28(9) . . ?
N1_2 C2_2 Al1_1 130.56(9) . . ?
C2_2 N3_2 C4_2 112.21(11) . . ?
C2_2 N3_2 C7_2 123.62(11) . . ?
C4_2 N3_2 C7_2 124.15(11) . . ?
C5_2 C4_2 N3_2 105.73(12) . . ?
C5_2 C4_2 C8_2 131.26(13) . . ?
N3_2 C4_2 C8_2 122.85(12) . . ?
C4_2 C5_2 N1_2 106.72(11) . . ?
C4_2 C5_2 C9_2 130.19(13) . . ?
N1_2 C5_2 C9_2 123.02(13) . . ?
N1_2 C6_2 H6A_2 109.5 . . ?
N1_2 C6_2 H6B_2 109.5 . . ?
H6A_2 C6_2 H6B_2 109.5 . . ?
N1_2 C6_2 H6C_2 109.5 . . ?
H6A_2 C6_2 H6C_2 109.5 . . ?
H6B_2 C6_2 H6C_2 109.5 . . ?
N3_2 C7_2 H7A_2 109.5 . . ?
N3_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
N3_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C4_2 C8_2 H8A_2 109.5 . . ?
C4_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
C4_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C5_2 C9_2 H9A_2 109.5 . . ?
C5_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
C5_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C2_3 C1_3 C6_3 115.62(11) . . ?
C2_3 C1_3 Al1_1 124.10(9) . . ?
C6_3 C1_3 Al1_1 119.95(9) . . ?
C3_3 C2_3 C1_3 121.40(12) . . ?
C3_3 C2_3 C1_4 115.70(11) . . ?
C1_3 C2_3 C1_4 122.83(11) . . ?
C4_3 C3_3 C2_3 121.07(13) . . ?
C4_3 C3_3 H3_3 119.5 . . ?
C2_3 C3_3 H3_3 119.5 . . ?
C5_3 C4_3 C3_3 119.13(13) . . ?
C5_3 C4_3 H4_3 120.4 . . ?
C3_3 C4_3 H4_3 120.4 . . ?
C4_3 C5_3 C6_3 120.44(12) . . ?
C4_3 C5_3 H5_3 119.8 . . ?
C6_3 C5_3 H5_3 119.8 . . ?
C5_3 C6_3 C1_3 122.16(12) . . ?
C5_3 C6_3 C1_5 116.18(11) . . ?
C1_3 C6_3 C1_5 121.66(11) . . ?
C2_4 C1_4 C6_4 118.80(12) . . ?
C2_4 C1_4 C2_3 122.18(12) . . ?
C6_4 C1_4 C2_3 118.89(11) . . ?
C3_4 C2_4 C1_4 119.49(12) . . ?
C3_4 C2_4 C7_4 117.33(12) . . ?
C1_4 C2_4 C7_4 123.18(12) . . ?
C4_4 C3_4 C2_4 122.26(13) . . ?
C4_4 C3_4 H3_4 118.9 . . ?
C2_4 C3_4 H3_4 118.9 . . ?
C3_4 C4_4 C5_4 117.66(12) . . ?
C3_4 C4_4 C8_4 120.81(13) . . ?
C5_4 C4_4 C8_4 121.53(13) . . ?
C4_4 C5_4 C6_4 121.93(13) . . ?
C4_4 C5_4 H5_4 119.0 . . ?
C6_4 C5_4 H5_4 119.0 . . ?
C5_4 C6_4 C1_4 119.79(12) . . ?
C5_4 C6_4 C9_4 118.85(12) . . ?
C1_4 C6_4 C9_4 121.34(12) . . ?
C2_4 C7_4 H7A_4 109.5 . . ?
C2_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
C2_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C4_4 C8_4 H8A_4 109.5 . . ?
C4_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C4_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C6_4 C9_4 H9A_4 109.5 . . ?
C6_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
C6_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C6_5 C1_5 C2_5 119.29(12) . . ?
C6_5 C1_5 C6_3 119.88(12) . . ?
C2_5 C1_5 C6_3 120.64(12) . . ?
C3_5 C2_5 C1_5 119.41(12) . . ?
C3_5 C2_5 C7_5 119.77(12) . . ?
C1_5 C2_5 C7_5 120.69(12) . . ?
C4_5 C3_5 C2_5 121.69(13) . . ?
C4_5 C3_5 H3_5 119.2 . . ?
C2_5 C3_5 H3_5 119.2 . . ?
C5_5 C4_5 C3_5 118.30(13) . . ?
C5_5 C4_5 C8_5 120.34(13) . . ?
C3_5 C4_5 C8_5 121.33(14) . . ?
C4_5 C5_5 C6_5 121.78(13) . . ?
C4_5 C5_5 H5_5 119.1 . . ?
C6_5 C5_5 H5_5 119.1 . . ?
C5_5 C6_5 C1_5 119.44(13) . . ?
C5_5 C6_5 C9_5 118.84(12) . . ?
C1_5 C6_5 C9_5 121.67(12) . . ?
C2_5 C7_5 H7A_5 109.5 . . ?
C2_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
C2_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C4_5 C8_5 H8A_5 109.5 . . ?
C4_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
C4_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C6_5 C9_5 H9A_5 109.5 . . ?
C6_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
C6_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
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_1 C2_1 1.9591(13) . ?
Al1_1 C4_1 2.0277(12) 2_556 ?
Al1_1 C1_3 2.0438(13) . ?
Al1_1 C2_2 2.0770(13) . ?
C2_1 C3_1 1.3503(18) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.4862(17) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C4_1 1.569(2) 2_556 ?
C4_1 Al1_1 2.0277(12) 2_556 ?
C4_1 H4A_1 1.0000 . ?
N1_2 C2_2 1.3531(16) . ?
N1_2 C5_2 1.3920(17) . ?
N1_2 C6_2 1.4601(17) . ?
C2_2 N3_2 1.3516(16) . ?
N3_2 C4_2 1.3896(16) . ?
N3_2 C7_2 1.4563(16) . ?
C4_2 C5_2 1.353(2) . ?
C4_2 C8_2 1.4919(19) . ?
C5_2 C9_2 1.4913(19) . ?
C6_2 H6A_2 0.9800 . ?
C6_2 H6B_2 0.9800 . ?
C6_2 H6C_2 0.9800 . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C1_3 C2_3 1.4191(18) . ?
C1_3 C6_3 1.4208(17) . ?
C2_3 C3_3 1.4024(18) . ?
C2_3 C1_4 1.5071(17) . ?
C3_3 C4_3 1.384(2) . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.384(2) . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3997(18) . ?
C5_3 H5_3 0.9500 . ?
C6_3 C1_5 1.5021(18) . ?
C1_4 C2_4 1.4073(19) . ?
C1_4 C6_4 1.4087(18) . ?
C2_4 C3_4 1.3968(19) . ?
C2_4 C7_4 1.5123(19) . ?
C3_4 C4_4 1.388(2) . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.392(2) . ?
C4_4 C8_4 1.5108(19) . ?
C5_4 C6_4 1.3947(18) . ?
C5_4 H5_4 0.9500 . ?
C6_4 C9_4 1.5138(19) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C1_5 C6_5 1.4085(18) . ?
C1_5 C2_5 1.4091(19) . ?
C2_5 C3_5 1.3957(19) . ?
C2_5 C7_5 1.5095(19) . ?
C3_5 C4_5 1.394(2) . ?
C3_5 H3_5 0.9500 . ?
C4_5 C5_5 1.388(2) . ?
C4_5 C8_5 1.513(2) . ?
C5_5 C6_5 1.3964(19) . ?
C5_5 H5_5 0.9500 . ?
C6_5 C9_5 1.5102(19) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9985 1.0009 -0.0004 -0.0489 -0.1046 -0.1840
-1.9985 -1.0009 0.0004 0.0489 0.1046 0.1840
0.9993 -0.0001 -1.9983 0.0499 0.1359 -0.1011
1.9985 1.0005 -0.9996 0.0022 -0.0194 -0.1937
-0.9990 -2.0004 -1.9975 0.0432 0.2762 0.1033
-0.9994 0.9995 1.9979 0.0057 -0.1715 0.0807
-0.9993 -0.0003 0.9992 0.0012 -0.0507 0.0914
0.9995 -1.9989 -1.9975 -0.0613 0.2071 -0.0602
-0.9995 1.9989 1.9975 0.0613 -0.2071 0.0602
-0.9994 0.9991 0.9988 0.0568 -0.0863 0.0710
0.9994 -0.9991 -0.9988 -0.0568 0.0863 -0.0710
-0.9991 -1.9996 0.0008 -0.0589 0.1057 0.1227
0.9991 1.9996 -0.0008 0.0589 -0.1057 -0.1227
0.0001 -0.9994 0.0004 -0.0556 0.0356 0.0204
-0.0001 0.9994 -0.0004 0.0556 -0.0356 -0.0204
1.9987 -1.9970 0.9998 -0.2666 -0.0830 -0.1130
-1.9987 1.9970 -0.9998 0.2666 0.0830 0.1130
