#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:12:07 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296282 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/37/7133783.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_7133783
loop_
_publ_author_name
'Squire, Imogen'
'Tritto, Michelangelo'
'Morell, Juliana'
'Bakewell, Clare'
_publ_section_title
;
 Probing the reactivity of a transient Al(I) species with substituted
 arenes.
;
_journal_issue                   88
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12908
_journal_page_last               12911
_journal_paper_doi               10.1039/d4cc03904a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C72 H92 Al2 N4, C6 H9.913'
_chemical_formula_sum            'C78 H101.91 Al2 N4'
_chemical_formula_weight         1149.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.4350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1421(3)
_cell_length_b                   16.4913(2)
_cell_length_c                   19.8962(2)
_cell_measurement_reflns_used    27917
_cell_measurement_temperature    150.05(12)
_cell_measurement_theta_max      78.4040
_cell_measurement_theta_min      3.3660
_cell_volume                     7066.32(15)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_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      150.05(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  25.00   0.50    5.00    --  -42.00  56.00  90.00   72
  2  ω    -52.00 -26.00   0.50    5.00    --  -42.00  56.00  90.00   52
  3  ω   -111.00 -71.00   0.50    5.00    --  -42.00 -56.00 -51.00   80
  4  ω    -63.00 -28.00   0.50    5.00    --  -42.00 -56.00 -51.00   70
  5  ω     34.00  68.00   0.50    5.00    --   48.48  56.00  90.00   68
  6  ω    141.00 167.00   0.50    5.00    --  100.18  56.00  90.00   52
  7  ω     93.00 118.00   0.50    5.00    --  100.18  56.00  90.00   50
  8  ω     43.00 125.00   0.50    5.00    --  111.08 -56.00 -51.00  164
  9  ω    -55.00 -29.00   0.50    5.00    --   14.00 155.00-156.63   52
 10  ω    -13.00  13.00   0.50    5.00    --   22.00 101.00 -65.24   52
 11  ω    -83.00 -37.00   0.50    5.00    --  -42.00 125.00 120.00   92
 12  ω    -77.00 -24.00   0.50    5.00    --  -42.00 125.00 -60.00  106
 13  ω   -116.00 -79.00   0.50    5.00    --  -42.00 -19.00   0.00   74
 14  ω    -68.00  -9.00   0.50    5.00    --  -42.00 -19.00   0.00  118
 15  ω     17.00  42.00   0.50    5.00    --   46.00  89.00-111.18   50
 16  ω     16.00  41.00   0.50    5.00    --   46.00  91.00 -11.83   50
 17  ω     15.00  41.00   0.50    5.00    --   46.00  92.00 162.64   52
 18  ω     16.00  41.00   0.50    5.00    --   46.00  91.00  68.40   50
 19  ω     44.00  71.00   0.50    5.00    --   48.48  38.00  90.00   54
 20  ω    -20.00  45.00   0.50    5.00    --   48.48 -56.00 -51.00  130
 21  ω     38.00  80.00   0.50    5.00    --   48.48-125.00-180.00   84
 22  ω     34.00  61.00   0.50    5.00    --   54.00  76.00  17.22   54
 23  ω     34.00  96.00   0.50    5.00    --   54.00  76.00  87.67  124
 24  ω     33.00  59.00   0.50    5.00    --   54.00  76.00 -68.71   52
 25  ω     36.00  72.00   0.50    5.00    --   58.00  77.00 -21.40   72
 26  ω     42.00  80.00   0.50    5.00    --   62.00  75.00  49.46   76
 27  ω     43.00  69.00   0.50    5.00    --   62.00  74.00  27.71   52
 28  ω     42.00  89.00   0.50    5.00    --   62.00  74.00 162.72   94
 29  ω     44.00  69.00   0.50    5.00    --   66.00  77.00 -98.84   50
 30  ω     78.00 130.00   0.50    5.00    --   66.00  76.00 128.07  104
 31  ω     46.00  73.00   0.50    5.00    --   66.00  76.00 128.07   54
 32  ω     44.00  72.00   0.50    5.00    --   66.00  77.00  92.71   56
 33  ω     45.00  71.00   0.50    5.00    --   66.00  75.00-174.64   52
 34  ω     45.00 127.00   0.50    5.00    --   66.00  76.00-139.74  164
 35  ω    104.00 130.00   0.50    5.00    --   66.00  75.00-174.64   52
 36  ω    105.00 130.00   0.50    5.00    --   66.00  74.00 164.96   50
 37  ω     46.00  74.00   0.50    5.00    --   66.00  74.00 164.96   56
 38  ω     98.00 132.00   0.50    5.00    --   70.00  77.00  57.09   68
 39  ω     48.00  90.00   0.50    5.00    --   70.00  77.00  57.09   84
 40  ω     93.00 119.00   0.50    5.00    --   70.00  77.00 -27.79   52
 41  ω     48.00  89.00   0.50    5.00    --   70.00  77.00 -27.79   82
 42  ω     49.00  75.00   0.50    5.00    --   70.00  75.00 -68.17   52
 43  ω     98.00 124.00   0.50    5.00    --   70.00  76.00  99.90   52
 44  ω     49.00  75.00   0.50    5.00    --   70.00  76.00  99.90   52
 45  ω     52.00 104.00   0.50    5.00    --   74.00  77.00 -18.68  104
 46  ω     65.00 150.00   0.50    5.00    --   82.00  68.00 -80.33  170
 47  ω     72.00 155.00   0.50    5.00    --   86.00  63.00  11.70  166
 48  ω    112.00 150.00   0.50    5.00    --   86.00  75.00  29.93   76
 49  ω     69.00  94.00   0.50    5.00    --   86.00  65.00 174.57   50
 50  ω     65.00  91.00   0.50    5.00    --   86.00  75.00  29.93   52
 51  ω     86.00 125.00   0.50    5.00    --  100.18  61.00-150.00   78
 52  ω     78.00 151.00   0.50    5.00    --  100.18  77.00 120.00  146
 53  ω     78.00 108.00   0.50    5.00    --  100.18  77.00 -90.00   60
 54  ω     78.00 103.00   0.50    5.00    --  100.18  77.00  60.00   50
 55  ω    137.00 163.00   0.50    5.00    --  100.18  77.00 -30.00   52
 56  ω     81.00 114.00   0.50    5.00    --  100.18  77.00 -30.00   66
 57  ω     79.00 159.00   0.50    5.00    --  100.18  77.00  30.00  160
 58  ω     78.00 104.00   0.50    5.00    --  100.18  77.00  90.00   52
 59  ω    121.00 160.00   0.50    5.00    --  100.18  77.00 -60.00   78
 60  ω     78.00 104.00   0.50    5.00    --  100.18  77.00 -60.00   52
 61  ω     87.00 122.00   0.50    5.00    --  100.18  61.00 120.00   70
 62  ω    119.00 161.00   0.50    5.00    --  100.18  77.00-120.00   84
 63  ω     78.00 106.00   0.50    5.00    --  100.18  77.00-120.00   56
 64  ω     37.00 122.00   0.50    5.00    --  100.18 -77.00 120.00  170
 65  ω    115.00 157.00   0.50    5.00    --  100.18  77.00-180.00   84
 66  ω    127.00 163.00   0.50    5.00    --  100.18  77.00  60.00   72
 67  ω     81.00 164.00   0.50    5.00    --  100.18  77.00 150.00  166
 68  ω     78.00 104.00   0.50    5.00    --  100.18  77.00-180.00   52
 69  ω     90.00 115.00   0.50    5.00    --  100.18  61.00 -30.00   50
 70  ω     85.00 111.00   0.50    5.00    --  100.18  61.00-120.00   52
 71  ω     42.00 105.00   0.50    5.00    --  100.18 -95.00 -90.00  126
 72  ω     29.00  72.00   0.50    5.00    --  100.18 -56.00 -51.00   86
 73  ω     55.00 105.00   0.50    5.00    --  100.18 -95.00  30.00  100
 74  ω     78.00 164.00   0.50    5.00    --  100.18  77.00-150.00  172
 75  ω    144.00 175.00   0.50    5.00    --  111.08  77.00 -90.00   62
 76  ω     94.00 141.00   0.50    5.00    --  111.08  77.00 -90.00   94
 77  ω     49.00 105.00   0.50    5.00    --  111.08 -95.00  90.00  112
 78  ω    100.00 136.00   0.50    5.00    --  111.08  56.00  90.00   72
 79  ω     53.00 127.00   0.50    5.00    --  111.08 -61.00-150.00  148
 80  ω     56.00  89.00   0.50    5.00    --  111.08 -95.00   0.00   66
 81  ω    141.00 173.00   0.50    5.00    --  111.08  45.00 -30.00   64
 82  ω     87.00 112.00   0.50    5.00    --  111.08-125.00 -90.00   50
 83  ω     44.00  69.00   0.50    5.00    --  111.08-125.00 -90.00   50
 84  ω     62.00 105.00   0.50    5.00    --  111.08 -95.00 150.00   86
 85  ω     80.00 105.00   0.50    5.00    --  111.08 -95.00-180.00   50
 86  ω     48.00  74.00   0.50    5.00    --  111.08 -95.00-180.00   52
 87  ω    135.00 168.00   0.50    5.00    --  111.08  77.00-120.00   66
 88  ω     96.00 131.00   0.50    5.00    --  111.08  77.00-120.00   70
 89  ω    140.00 170.00   0.50    5.00    --  111.08  56.00  90.00   60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0455648000
_diffrn_orient_matrix_UB_12      -0.0704199000
_diffrn_orient_matrix_UB_13      0.0006324000
_diffrn_orient_matrix_UB_21      -0.0167904000
_diffrn_orient_matrix_UB_22      -0.0007620000
_diffrn_orient_matrix_UB_23      -0.0795934000
_diffrn_orient_matrix_UB_31      0.0525209000
_diffrn_orient_matrix_UB_32      -0.0613449000
_diffrn_orient_matrix_UB_33      0.0002595000
_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  0.0514
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            84705
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.045
_diffrn_reflns_theta_min         3.375
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
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 red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_description       needle
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.087
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7463
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0431
_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)+(0.0637P)²+4.9722P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6126
_reflns_number_total             7463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03904a3.cif
_cod_data_source_block           exp_542_auto
_cod_depositor_comments
'Adding full bibliography for 7133782--7133785.cif.'
_cod_database_code               7133783
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C78 H106 Al2 N4'
_chemical_oxdiff_usercomment
'IS088 batch of p-xylene crystals, slow evap from hexane'
_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_max   0.942
_shelx_estimated_absorpt_t_min   0.828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C40 \\sim C38-C39
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C40) = Uanis(C39)
4. Others
 Sof(C39)=Sof(H39)=1-FVAR(1)
 Sof(H38a)=Sof(H38b)=Sof(C40)=Sof(H40)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C12(H12), C15(H15), C31(H31), C34(H34)
5.b Secondary CH2 refined with riding coordinates:
 C38(H38a,H38b)
5.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C8(H8), C9(H9), C23(H23), C20(H20), C22(H22), C10(H10), C2(H2),
 C29(H29), C27(H27), C28(H28), C40(H40), C39(H39)
5.d Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C13(H13a,H13b,H13c), C4(H4a,H4b,H4c), C32(H32a,H32b,
 H32c), C35(H35a,H35b,H35c), C24(H24a,H24b,H24c), C33(H33a,H33b,H33c), C16(H16a,
 H16b,H16c), C17(H17a,H17b,H17c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c)
;
_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 2.213
_oxdiff_exptl_absorpt_empirical_full_min 0.645
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'
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 0.53502(2) 0.17383(2) 0.70710(2) 0.02408(11) Uani 1 1 d . . . . .
N1 N 0.53201(5) 0.24636(7) 0.62878(6) 0.0243(2) Uani 1 1 d . . . . .
N2 N 0.61653(5) 0.22023(7) 0.70834(6) 0.0248(2) Uani 1 1 d . . . . .
C6 C 0.49023(6) 0.28579(8) 0.57298(7) 0.0242(3) Uani 1 1 d . . . . .
C5 C 0.59226(6) 0.26416(8) 0.65157(7) 0.0241(3) Uani 1 1 d . . . . .
C18 C 0.62724(6) 0.32606(9) 0.62217(7) 0.0264(3) Uani 1 1 d . . . . .
C25 C 0.68102(6) 0.20225(9) 0.73212(7) 0.0260(3) Uani 1 1 d . . . . .
C7 C 0.46702(7) 0.23997(9) 0.51269(7) 0.0277(3) Uani 1 1 d . . . . .
C1 C 0.53338(7) 0.05223(9) 0.69636(8) 0.0298(3) Uani 1 1 d . . . . .
H1 H 0.554935 0.032971 0.660375 0.036 Uiso 1 1 calc R U . . .
C19 C 0.61720(7) 0.33947(9) 0.55112(7) 0.0291(3) Uani 1 1 d . . . . .
H19 H 0.587090 0.308324 0.519865 0.035 Uiso 1 1 calc R U . . .
C30 C 0.71045(7) 0.22015(9) 0.80110(7) 0.0299(3) Uani 1 1 d . . . . .
C11 C 0.47158(7) 0.36660(9) 0.57799(7) 0.0270(3) Uani 1 1 d . . . . .
C8 C 0.42712(7) 0.27741(10) 0.45691(7) 0.0319(3) Uani 1 1 d . . . . .
H8 H 0.411619 0.247489 0.415711 0.038 Uiso 1 1 calc R U . . .
C9 C 0.40974(7) 0.35743(10) 0.46058(8) 0.0341(3) Uani 1 1 d . . . . .
H9 H 0.382949 0.382469 0.421905 0.041 Uiso 1 1 calc R U . . .
C12 C 0.49288(7) 0.41875(9) 0.64221(7) 0.0289(3) Uani 1 1 d . . . . .
H12 H 0.521222 0.385537 0.678303 0.035 Uiso 1 1 calc R U . . .
C23 C 0.67067(7) 0.37366(9) 0.66690(8) 0.0320(3) Uani 1 1 d . . . . .
H23 H 0.677968 0.365156 0.715344 0.038 Uiso 1 1 calc R U . . .
C26 C 0.71371(7) 0.16124(10) 0.68913(8) 0.0310(3) Uani 1 1 d . . . . .
C20 C 0.65115(7) 0.39821(10) 0.52612(8) 0.0333(3) Uani 1 1 d . . . . .
H20 H 0.644607 0.405876 0.477638 0.040 Uiso 1 1 calc R U . . .
C22 C 0.70346(7) 0.43347(10) 0.64141(9) 0.0369(4) Uani 1 1 d . . . . .
H22 H 0.732334 0.466224 0.672668 0.044 Uiso 1 1 calc R U . . .
C10 C 0.43140(7) 0.40084(9) 0.52057(8) 0.0324(3) Uani 1 1 d . . . . .
H10 H 0.418605 0.455561 0.522830 0.039 Uiso 1 1 calc R U . . .
C21 C 0.69446(7) 0.44602(10) 0.57043(9) 0.0357(3) Uani 1 1 d . . . . .
C14 C 0.43746(8) 0.44545(10) 0.67082(8) 0.0372(4) Uani 1 1 d . . . . .
H14A H 0.451879 0.481684 0.710331 0.056 Uiso 1 1 calc R U . . .
H14B H 0.417689 0.397662 0.685682 0.056 Uiso 1 1 calc R U . . .
H14C H 0.407359 0.474093 0.634727 0.056 Uiso 1 1 calc R U . . .
C15 C 0.48550(8) 0.15179(9) 0.50672(8) 0.0345(3) Uani 1 1 d . . . . .
H15 H 0.506453 0.132453 0.554035 0.041 Uiso 1 1 calc R U . . .
C2 C 0.46635(7) 0.02763(9) 0.68188(8) 0.0326(3) Uani 1 1 d . . . . .
H2 H 0.445912 0.012536 0.636172 0.039 Uiso 1 1 calc R U . . .
C29 C 0.77197(7) 0.19688(11) 0.82592(8) 0.0389(4) Uani 1 1 d . . . . .
H29 H 0.792170 0.208792 0.872424 0.047 Uiso 1 1 calc R U . . .
C3 C 0.43437(7) 0.02629(9) 0.73152(8) 0.0316(3) Uani 1 1 d . . . . .
C31 C 0.68517(7) 0.13737(11) 0.61471(8) 0.0361(4) Uani 1 1 d . . . . .
H31 H 0.641248 0.157039 0.602748 0.043 Uiso 1 1 calc R U . . .
C34 C 0.67690(7) 0.26313(10) 0.84912(8) 0.0364(4) Uani 1 1 d . . . . .
H34 H 0.636196 0.282617 0.820602 0.044 Uiso 1 1 calc R U . . .
C13 C 0.52879(8) 0.49326(10) 0.62693(8) 0.0359(3) Uani 1 1 d . . . . .
H13A H 0.500822 0.528770 0.594334 0.054 Uiso 1 1 calc R U . . .
H13B H 0.563027 0.475875 0.606721 0.054 Uiso 1 1 calc R U . . .
H13C H 0.545488 0.522816 0.669975 0.054 Uiso 1 1 calc R U . . .
C27 C 0.77523(7) 0.13982(11) 0.71680(8) 0.0397(4) Uani 1 1 d . . . . .
H27 H 0.797810 0.112727 0.688321 0.048 Uiso 1 1 calc R U . . .
C28 C 0.80433(8) 0.15680(13) 0.78438(9) 0.0448(4) Uani 1 1 d . . . . .
H28 H 0.846270 0.141094 0.802247 0.054 Uiso 1 1 calc R U . . .
C4 C 0.36770(8) 0.00005(11) 0.71848(10) 0.0442(4) Uani 1 1 d . . . . .
H4A H 0.352175 -0.011960 0.669247 0.066 Uiso 1 1 calc R U . . .
H4B H 0.342847 0.043632 0.731985 0.066 Uiso 1 1 calc R U . . .
H4C H 0.364583 -0.048650 0.745697 0.066 Uiso 1 1 calc R U . . .
C32 C 0.68429(9) 0.04527(12) 0.60576(10) 0.0504(5) Uani 1 1 d . . . . .
H32A H 0.664261 0.031553 0.557835 0.076 Uiso 1 1 calc R U . . .
H32B H 0.661078 0.020592 0.636857 0.076 Uiso 1 1 calc R U . . .
H32C H 0.726959 0.024629 0.616836 0.076 Uiso 1 1 calc R U . . .
C35 C 0.66321(10) 0.20518(14) 0.90324(10) 0.0529(5) Uani 1 1 d . . . . .
H35A H 0.702351 0.184646 0.931856 0.079 Uiso 1 1 calc R U . . .
H35B H 0.638266 0.159677 0.880221 0.079 Uiso 1 1 calc R U . . .
H35C H 0.640212 0.233890 0.932507 0.079 Uiso 1 1 calc R U . . .
C24 C 0.73117(9) 0.50971(11) 0.54300(10) 0.0474(4) Uani 1 1 d . . . . .
H24A H 0.772875 0.488976 0.544132 0.071 Uiso 1 1 calc R U . . .
H24B H 0.734360 0.558511 0.571721 0.071 Uiso 1 1 calc R U . . .
H24C H 0.710172 0.523093 0.495307 0.071 Uiso 1 1 calc R U . . .
C33 C 0.71951(8) 0.17694(12) 0.56459(9) 0.0438(4) Uani 1 1 d . . . . .
H33A H 0.761709 0.154948 0.572703 0.066 Uiso 1 1 calc R U . . .
H33B H 0.721509 0.235704 0.572095 0.066 Uiso 1 1 calc R U . . .
H33C H 0.697274 0.165450 0.516935 0.066 Uiso 1 1 calc R U . . .
C16 C 0.42954(10) 0.09748(11) 0.47979(11) 0.0522(5) Uani 1 1 d . . . . .
H16A H 0.408778 0.114197 0.432839 0.078 Uiso 1 1 calc R U . . .
H16B H 0.400523 0.102201 0.510020 0.078 Uiso 1 1 calc R U . . .
H16C H 0.443295 0.041054 0.479157 0.078 Uiso 1 1 calc R U . . .
C17 C 0.53171(10) 0.14351(12) 0.46084(11) 0.0534(5) Uani 1 1 d . . . . .
H17A H 0.543816 0.086523 0.459107 0.080 Uiso 1 1 calc R U . . .
H17B H 0.568609 0.176345 0.479891 0.080 Uiso 1 1 calc R U . . .
H17C H 0.512367 0.162342 0.414076 0.080 Uiso 1 1 calc R U . . .
C36 C 0.71257(10) 0.33712(13) 0.88353(11) 0.0577(5) Uani 1 1 d . . . . .
H36A H 0.687789 0.365420 0.911130 0.087 Uiso 1 1 calc R U . . .
H36B H 0.720824 0.373801 0.847959 0.087 Uiso 1 1 calc R U . . .
H36C H 0.751995 0.319639 0.913602 0.087 Uiso 1 1 calc R U . . .
C38 C 0.57412(16) 0.2892(2) 0.32938(19) 0.0992(10) Uani 1 1 d D . . . .
H38A H 0.602117 0.336276 0.342537 0.119 Uiso 0.478(4) 1 calc R U P A 1
H38B H 0.550756 0.283283 0.365907 0.119 Uiso 0.478(4) 1 calc R U P A 1
C37 C 0.6137(2) 0.2178(2) 0.3338(2) 0.1393(18) Uani 1 1 d . . . . .
H37A H 0.638077 0.221265 0.298565 0.209 Uiso 1 1 calc R U . . .
H37B H 0.587906 0.168943 0.326084 0.209 Uiso 1 1 calc R U . . .
H37C H 0.641892 0.215354 0.379730 0.209 Uiso 1 1 calc R U . . .
C40 C 0.5241(3) 0.3146(4) 0.2595(4) 0.0862(12) Uani 0.478(4) 1 d D . P A 1
H40 H 0.544367 0.335517 0.226053 0.103 Uiso 0.478(4) 1 calc R U P A 1
C39 C 0.5283(2) 0.2490(4) 0.2570(3) 0.0862(12) Uani 0.522(4) 1 d D . P A 2
H39 H 0.548244 0.224513 0.224749 0.103 Uiso 0.522(4) 1 calc R U P A 2
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
-11 7 0 0.0441
-1 1 -12 0.1345
-2 1 13 0.1387
9 8 0 0.0266
-9 8 2 0.0451
3 10 1 0.0412
-5 6 11 0.1159
2 2 12 0.1311
11 -6 1 0.0457
-11 7 2 0.0428
-6 -9 -2 0.0636
8 -5 -10 0.0907
11 -7 0 0.0422
10 -7 1 0.0452
6 4 -12 0.1178
-9 -8 -1 0.0523
12 -6 0 0.0419
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 Al1 128.22(4) . 2_656 ?
N1 Al1 N2 68.32(5) . . ?
N1 Al1 C5 34.09(5) . . ?
N1 Al1 C1 121.88(6) . . ?
N2 Al1 Al1 133.81(4) . 2_656 ?
N2 Al1 C5 34.28(5) . . ?
N2 Al1 C1 112.60(6) . . ?
C5 Al1 Al1 141.08(3) . 2_656 ?
C1 Al1 Al1 94.13(4) . 2_656 ?
C1 Al1 C5 124.75(6) . . ?
C6 N1 Al1 142.74(9) . . ?
C5 N1 Al1 91.01(8) . . ?
C5 N1 C6 125.38(12) . . ?
C5 N2 Al1 90.73(8) . . ?
C5 N2 C25 124.35(12) . . ?
C25 N2 Al1 140.57(10) . . ?
C7 C6 N1 117.41(12) . . ?
C11 C6 N1 121.68(12) . . ?
C11 C6 C7 120.90(12) . . ?
N1 C5 Al1 54.90(7) . . ?
N1 C5 N2 109.80(12) . . ?
N1 C5 C18 126.09(12) . . ?
N2 C5 Al1 54.99(7) . . ?
N2 C5 C18 124.02(12) . . ?
C18 C5 Al1 174.51(10) . . ?
C19 C18 C5 122.27(13) . . ?
C23 C18 C5 118.90(13) . . ?
C23 C18 C19 118.81(13) . . ?
C30 C25 N2 118.73(12) . . ?
C30 C25 C26 120.27(13) . . ?
C26 C25 N2 120.80(12) . . ?
C6 C7 C15 121.78(13) . . ?
C8 C7 C6 118.62(14) . . ?
C8 C7 C15 119.58(13) . . ?
Al1 C1 H1 113.1 . . ?
C2 C1 Al1 106.37(10) . . ?
C2 C1 H1 113.1 . . ?
C2 C1 C3 109.54(12) . 2_656 ?
C3 C1 Al1 100.85(10) 2_656 . ?
C3 C1 H1 113.1 2_656 . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.10(14) . . ?
C20 C19 H19 120.0 . . ?
C25 C30 C34 121.96(13) . . ?
C29 C30 C25 118.80(14) . . ?
C29 C30 C34 119.23(13) . . ?
C6 C11 C12 123.83(12) . . ?
C10 C11 C6 117.90(13) . . ?
C10 C11 C12 118.27(13) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.97(13) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.78(14) . . ?
C10 C9 H9 120.1 . . ?
C11 C12 H12 108.3 . . ?
C11 C12 C14 110.83(12) . . ?
C11 C12 C13 111.14(12) . . ?
C14 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
C13 C12 C14 109.91(13) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.63(14) . . ?
C22 C23 H23 119.7 . . ?
C25 C26 C31 123.87(13) . . ?
C27 C26 C25 118.28(14) . . ?
C27 C26 C31 117.84(14) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.40(14) . . ?
C21 C20 H20 119.3 . . ?
C23 C22 H22 119.6 . . ?
C23 C22 C21 120.74(15) . . ?
C21 C22 H22 119.6 . . ?
C11 C10 H10 119.1 . . ?
C9 C10 C11 121.77(14) . . ?
C9 C10 H10 119.1 . . ?
C20 C21 C22 118.29(14) . . ?
C20 C21 C24 121.17(15) . . ?
C22 C21 C24 120.54(16) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15 107.8 . . ?
C7 C15 C17 111.19(14) . . ?
C16 C15 C7 112.21(14) . . ?
C16 C15 H15 107.8 . . ?
C16 C15 C17 109.91(15) . . ?
C17 C15 H15 107.8 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.03(14) . . ?
C3 C2 H2 119.0 . . ?
C30 C29 H29 119.3 . . ?
C28 C29 C30 121.40(15) . . ?
C28 C29 H29 119.3 . . ?
C2 C3 C1 118.76(14) . 2_656 ?
C2 C3 C4 122.88(15) . . ?
C4 C3 C1 118.36(14) . 2_656 ?
C26 C31 H31 108.0 . . ?
C26 C31 C32 111.21(14) . . ?
C26 C31 C33 111.50(14) . . ?
C32 C31 H31 108.0 . . ?
C32 C31 C33 109.99(14) . . ?
C33 C31 H31 108.0 . . ?
C30 C34 H34 107.6 . . ?
C30 C34 C35 111.08(14) . . ?
C30 C34 C36 112.23(15) . . ?
C35 C34 H34 107.6 . . ?
C35 C34 C36 110.60(15) . . ?
C36 C34 H34 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.84(15) . . ?
C28 C27 H27 119.1 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.41(15) . . ?
C27 C28 H28 120.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H38A C38 H38B 106.6 . . ?
C37 C38 H38A 106.6 . . ?
C37 C38 H38B 106.6 . . ?
C37 C38 C40 122.9(4) . . ?
C37 C38 C39 88.2(3) . . ?
C40 C38 H38A 106.6 . . ?
C40 C38 H38B 106.6 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C40 H40 110.8 . . ?
C40 C40 C38 138.4(9) 2_655 . ?
C40 C40 H40 110.8 2_655 . ?
C38 C39 H39 117.4 . . ?
C39 C39 C38 125.2(6) 2_655 . ?
C39 C39 H39 117.4 2_655 . ?
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 Al1 2.5590(8) 2_656 ?
Al1 N1 1.9532(12) . ?
Al1 N2 1.9552(12) . ?
Al1 C5 2.3869(14) . ?
Al1 C1 2.0162(15) . ?
N1 C6 1.4262(17) . ?
N1 C5 1.3379(18) . ?
N2 C5 1.3444(17) . ?
N2 C25 1.4272(17) . ?
C6 C7 1.4097(19) . ?
C6 C11 1.406(2) . ?
C5 C18 1.4814(19) . ?
C18 C19 1.3966(19) . ?
C18 C23 1.391(2) . ?
C25 C30 1.407(2) . ?
C25 C26 1.414(2) . ?
C7 C8 1.392(2) . ?
C7 C15 1.523(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.501(2) . ?
C1 C3 1.508(2) 2_656 ?
C19 H19 0.9500 . ?
C19 C20 1.387(2) . ?
C30 C29 1.391(2) . ?
C30 C34 1.515(2) . ?
C11 C12 1.5214(19) . ?
C11 C10 1.394(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(2) . ?
C12 H12 1.0000 . ?
C12 C14 1.532(2) . ?
C12 C13 1.532(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.389(2) . ?
C26 C31 1.521(2) . ?
C26 C27 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.395(2) . ?
C10 H10 0.9500 . ?
C21 C24 1.506(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.522(2) . ?
C15 C17 1.527(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.342(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.381(2) . ?
C3 C4 1.502(2) . ?
C31 H31 1.0000 . ?
C31 C32 1.529(3) . ?
C31 C33 1.533(2) . ?
C34 H34 1.0000 . ?
C34 C35 1.522(3) . ?
C34 C36 1.526(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.378(2) . ?
C28 H28 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.458(5) . ?
C38 C40 1.618(7) . ?
C38 C39 1.692(7) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C40 C40 1.046(11) 2_655 ?
C40 H40 0.9500 . ?
C39 C39 1.218(11) 2_655 ?
C39 H39 0.9500 . ?
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 C6 C7 -81.68(19) . . . . ?
Al1 N1 C6 C11 96.92(18) . . . . ?
Al1 N1 C5 N2 3.32(11) . . . . ?
Al1 N1 C5 C18 -173.35(12) . . . . ?
Al1 N2 C5 N1 -3.32(11) . . . . ?
Al1 N2 C5 C18 173.44(12) . . . . ?
Al1 N2 C25 C30 -83.82(19) . . . . ?
Al1 N2 C25 C26 91.08(18) . . . . ?
Al1 C1 C2 C3 -74.92(16) . . . . ?
N1 C6 C7 C8 -178.74(12) . . . . ?
N1 C6 C7 C15 0.0(2) . . . . ?
N1 C6 C11 C12 -0.8(2) . . . . ?
N1 C6 C11 C10 178.97(13) . . . . ?
N1 C5 C18 C19 -38.6(2) . . . . ?
N1 C5 C18 C23 140.06(15) . . . . ?
N2 C5 C18 C19 145.21(14) . . . . ?
N2 C5 C18 C23 -36.2(2) . . . . ?
N2 C25 C30 C29 174.99(14) . . . . ?
N2 C25 C30 C34 -4.4(2) . . . . ?
N2 C25 C26 C31 3.4(2) . . . . ?
N2 C25 C26 C27 -175.15(14) . . . . ?
C6 N1 C5 Al1 171.47(15) . . . . ?
C6 N1 C5 N2 174.79(12) . . . . ?
C6 N1 C5 C18 -1.9(2) . . . . ?
C6 C7 C8 C9 -0.9(2) . . . . ?
C6 C7 C15 C16 131.56(16) . . . . ?
C6 C7 C15 C17 -104.89(17) . . . . ?
C6 C11 C12 C14 -118.86(15) . . . . ?
C6 C11 C12 C13 118.61(15) . . . . ?
C6 C11 C10 C9 0.6(2) . . . . ?
C5 N1 C6 C7 112.50(15) . . . . ?
C5 N1 C6 C11 -68.89(18) . . . . ?
C5 N2 C25 C30 127.36(15) . . . . ?
C5 N2 C25 C26 -57.74(19) . . . . ?
C5 C18 C19 C20 179.97(13) . . . . ?
C5 C18 C23 C22 -178.64(14) . . . . ?
C18 C19 C20 C21 -1.5(2) . . . . ?
C18 C23 C22 C21 -1.3(2) . . . . ?
C25 N2 C5 Al1 160.80(15) . . . . ?
C25 N2 C5 N1 157.49(12) . . . . ?
C25 N2 C5 C18 -25.8(2) . . . . ?
C25 C30 C29 C28 -0.1(3) . . . . ?
C25 C30 C34 C35 108.01(17) . . . . ?
C25 C30 C34 C36 -127.59(17) . . . . ?
C25 C26 C31 C32 -116.84(17) . . . . ?
C25 C26 C31 C33 120.01(16) . . . . ?
C25 C26 C27 C28 0.6(3) . . . . ?
C7 C6 C11 C12 177.79(13) . . . . ?
C7 C6 C11 C10 -2.5(2) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C1 C2 C3 C1 1.4(2) . . . 2_656 ?
C1 C2 C3 C4 -178.55(15) . . . . ?
C19 C18 C23 C22 0.0(2) . . . . ?
C19 C20 C21 C22 0.2(2) . . . . ?
C19 C20 C21 C24 -179.98(15) . . . . ?
C30 C25 C26 C31 178.24(14) . . . . ?
C30 C25 C26 C27 -0.3(2) . . . . ?
C30 C29 C28 C27 0.3(3) . . . . ?
C11 C6 C7 C8 2.6(2) . . . . ?
C11 C6 C7 C15 -178.65(13) . . . . ?
C8 C7 C15 C16 -49.7(2) . . . . ?
C8 C7 C15 C17 73.81(19) . . . . ?
C8 C9 C10 C11 1.1(2) . . . . ?
C12 C11 C10 C9 -179.64(14) . . . . ?
C23 C18 C19 C20 1.3(2) . . . . ?
C23 C22 C21 C20 1.2(2) . . . . ?
C23 C22 C21 C24 -178.63(16) . . . . ?
C26 C25 C30 C29 0.1(2) . . . . ?
C26 C25 C30 C34 -179.29(14) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C10 C11 C12 C14 61.40(17) . . . . ?
C10 C11 C12 C13 -61.13(18) . . . . ?
C15 C7 C8 C9 -179.67(14) . . . . ?
C29 C30 C34 C35 -71.3(2) . . . . ?
C29 C30 C34 C36 53.1(2) . . . . ?
C3 C1 C2 C3 33.29(18) 2_656 . . . ?
C31 C26 C27 C28 -178.04(17) . . . . ?
C34 C30 C29 C28 179.32(17) . . . . ?
C27 C26 C31 C32 61.7(2) . . . . ?
C27 C26 C31 C33 -61.4(2) . . . . ?
C37 C38 C40 C40 107.2(7) . . . 2_655 ?
C37 C38 C39 C39 137.7(4) . . . 2_655 ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-10.6823 7.0005 0.4492 -0.0060 0.1383 -0.9904
-0.6791 0.7146 -12.3797 -0.0272 0.9962 -0.0827
-1.5721 0.7540 12.7844 0.0266 -0.9917 -0.1255
9.0739 8.1980 -0.3410 -0.9910 -0.1315 -0.0264
-9.2411 8.1977 2.1547 -0.1548 -0.0226 -0.9877
3.0822 10.3939 0.7154 -0.8719 -0.1166 -0.4756
-4.7164 5.7756 10.7256 -0.1850 -0.7789 -0.5992
2.4898 1.7956 11.6735 -0.2325 -0.9723 0.0236
11.0440 -6.1774 1.1746 -0.0675 -0.2742 0.9593
-10.5015 7.3095 2.2315 -0.0348 -0.0069 -0.9994
-6.1788 -9.3353 -1.6596 0.9379 0.2429 0.2477
8.2578 -4.8559 -10.2814 -0.0408 0.6834 0.7289
10.6247 -7.0361 -0.3680 0.0111 -0.1437 0.9896
10.2982 -6.9133 1.1680 0.0183 -0.2606 0.9653
5.5941 4.3275 -11.5661 -0.5670 0.8234 0.0253
-8.9263 -8.0870 -0.7700 0.9757 0.2173 0.0271
11.7904 -5.8173 -0.2189 -0.1277 -0.1761 0.9761
