#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:57:14 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572469.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_1572469
loop_
_publ_author_name
'Boronski, Josef T.'
'Griffin, Liam P.'
'Conder, Caroline'
'Crumpton, Agamemnon E.'
'Wales, Lewis L.'
'Aldridge, Simon'
_publ_section_title
;
 On the nature and limits of alkaline earth-triel bonding.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15377
_journal_page_last               15384
_journal_paper_doi               10.1039/d4sc03832k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C47 H62 Al N2 O, C5 H5 Mg'
_chemical_formula_sum            'C52 H67 Al Mg N2 O'
_chemical_formula_weight         787.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-12-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-09 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.1377(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6415(2)
_cell_length_b                   19.3339(3)
_cell_length_c                   18.9730(3)
_cell_measurement_reflns_used    37113
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0860
_cell_measurement_theta_min      4.1500
_cell_volume                     4727.45(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.61a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_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 150'
_diffrn_measured_fraction_theta_full 1.000
_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     12.00  44.00   0.50    5.00    --   56.98-101.00  49.00   64
  2  ω     75.00 102.00   0.50   10.00    --   84.18-101.00  49.00   54
  3  ω     47.00  72.00   0.50   10.00    --   84.18-101.00  49.00   50
  4  ω      9.00  37.00   0.50    5.00    --   56.98 -30.00 -90.00   56
  5  ω     14.00  39.00   0.50    5.00    --   56.98 -95.00 150.00   50
  6  ω     62.00  87.00   0.50    5.00    --   56.98  45.00-150.00   50
  7  ω      6.00  37.00   0.50    5.00    --   56.98 -30.00 150.00   62
  8  ω      7.00  36.00   0.50    5.00    --   56.98 -30.00-180.00   58
  9  ω     44.00  69.00   0.50    5.00    --   56.98 -95.00 150.00   50
 10  ω     20.00  65.00   0.50    5.00    --   56.98 -95.00   0.00   90
 11  ω      4.00  30.00   0.50    5.00    --   56.98 -30.00-150.00   52
 12  ω     83.00 121.00   0.50    5.00    --   69.93  45.00  90.00   76
 13  ω     21.00  46.00   0.50    5.00    --   69.93 -45.00 120.00   50
 14  ω     19.00  45.00   0.50    5.00    --   69.93 -45.00  90.00   52
 15  ω     30.00  80.00   0.50    5.00    --   69.93 -95.00 120.00  100
 16  ω     45.00  80.00   0.50    5.00    --   69.93-101.00  49.00   70
 17  ω     22.00  48.00   0.50    5.00    --   69.93 -45.00-120.00   52
 18  ω     44.00  81.00   0.50   10.00    --   84.18 -77.00  60.00   74
 19  ω     60.00  86.00   0.50   10.00    --   84.18 -77.00-150.00   52
 20  ω     44.00  72.00   0.50   10.00    --   84.18 -61.00-120.00   56
 21  ω     44.00  88.00   0.50   10.00    --   84.18 -77.00 120.00   88
 22  ω     89.00 127.00   0.50   10.00    --   84.18  45.00  30.00   76
 23  ω     89.00 135.00   0.50   10.00    --   84.18  45.00 -60.00   92
 24  ω     39.00  67.00   0.50   10.00    --   84.18 -61.00 -90.00   56
 25  ω     79.00 106.00   0.50   10.00    --   84.18-111.00 120.00   54
 26  ω     47.00  72.00   0.50   10.00    --   84.18 -61.00-150.00   50
 27  ω     43.00  69.00   0.50   10.00    --   84.18 -61.00 -60.00   52
 28  ω     46.00  98.00   0.50   10.00    --   84.18 -95.00  60.00  104
 29  ω     91.00 117.00   0.50   10.00    --   84.18 178.00 -90.00   52
 30  ω     92.00 118.00   0.50   10.00    --   84.18  45.00   0.00   52
 31  ω     40.00  65.00   0.50   10.00    --   84.18 -61.00  60.00   50
 32  ω     98.00 129.00   0.50   10.00    --   84.18  45.00-120.00   62
 33  ω     52.00  89.00   0.50   10.00    --   84.18 -95.00 120.00   74
 34  ω     56.00  82.00   0.50   10.00    --   84.18 178.00 -90.00   52
 35  ω     41.00  66.00   0.50   10.00    --   84.18 -61.00 -30.00   50
 36  ω    102.00 127.00   0.50   10.00    --   84.18  45.00  60.00   50
 37  ω     89.00 116.00   0.50   10.00    --   84.18   0.00-120.00   54
 38  ω     51.00  76.00   0.50   10.00    --   84.18   0.00-120.00   50
 39  ω     54.00  80.00   0.50   10.00    --   84.18 -77.00 -60.00   52
 40  ω     84.00 134.00   0.50   10.00    --   84.18  30.00   0.00  100
 41  ω     44.00  80.00   0.50   10.00    --   84.18 -77.00 150.00   72
 42  ω     46.00  72.00   0.50   10.00    --   84.18 -61.00-180.00   52
 43  ω     75.00 100.00   0.50   10.00    --   84.18 -95.00 150.00   50
 44  ω     89.00 125.00   0.50   10.00    --   84.18  45.00-150.00   72
 45  ω     67.00  93.00   0.50   10.00    --   84.18 178.00  30.00   52
 46  ω     95.00 127.00   0.50   10.00    --   84.18 178.00  30.00   64
 47  ω     58.00  83.00   0.50   10.00    --   84.18 178.00-120.00   50
 48  ω     94.00 131.00   0.50   10.00    --   84.18  45.00 120.00   74
 49  ω     33.00  58.00   0.50    5.00    --   69.93-101.00  49.00   50
 50  ω      6.00  46.00   0.50    5.00    --   56.98 -45.00  30.00   80
 51  ω      4.00  30.00   0.50    5.00    --   56.98 -30.00  30.00   52
 52  ω      5.00  32.00   0.50    5.00    --   56.98 -30.00 -60.00   54
 53  ω     19.00  44.00   0.50    5.00    --   69.93 -45.00   0.00   50
 54  ω     30.00  76.00   0.50    5.00    --   69.93 -95.00 -90.00   92
 55  ω     73.00 103.00   0.50    5.00    --   69.93-125.00-150.00   60
 56  ω     79.00 120.00   0.50    5.00    --   69.93  30.00 150.00   82
 57  ω     90.00 120.00   0.50    5.00    --   69.93  45.00 -90.00   60
 58  ω     87.00 122.00   0.50    5.00    --   69.93  30.00  30.00   70
 59  ω     35.00  83.00   0.50    5.00    --   69.93 -95.00 -30.00   96
 60  ω     41.00  70.00   0.50    5.00    --   69.93 -95.00-150.00   58
 61  ω     46.00  72.00   0.50   10.00    --   84.18-111.00 -60.00   52
 62  ω     86.00 125.00   0.50   10.00    --   84.18   0.00 -30.00   78
 63  ω     80.00 106.00   0.50   10.00    --   84.18-111.00 -60.00   52
 64  ω     53.00  97.00   0.50   10.00    --   84.18 178.00 120.00   88
 65  ω     69.00 136.00   0.50   10.00    --   84.18  15.00 120.00  134
 66  ω     40.00  67.00   0.50   10.00    --   84.18   0.00 -30.00   54
 67  ω     77.00 108.00   0.50   10.00    --   84.18-111.00  30.00   62
 68  ω     74.00  99.00   0.50   10.00    --   84.18 -95.00-180.00   50
 69  ω     82.00 108.00   0.50   10.00    --   84.18-111.00 120.00   52
 70  ω     82.00 108.00   0.50   10.00    --   84.18-111.00 150.00   52
 71  ω     52.00  78.00   0.50   10.00    --   84.18 -77.00-120.00   52
 72  ω     89.00 131.00   0.50   10.00    --   84.18  30.00 150.00   84
 73  ω     83.00 108.00   0.50   10.00    --   84.18-111.00   0.00   50
 74  ω     55.00  85.00   0.50   10.00    --   84.18-111.00-180.00   60
 75  ω     84.00 134.00   0.50   10.00    --   84.18  30.00-150.00  100
 76  ω     46.00  72.00   0.50   10.00    --   84.18 -95.00-150.00   52
 77  ω     47.00  73.00   0.50   10.00    --   84.18 -95.00 -60.00   52
 78  ω     38.00  64.00   0.50   10.00    --   84.18-111.00   0.00   52
 79  ω     81.00 107.00   0.50   10.00    --   84.18-111.00  90.00   52
 80  ω    100.00 127.00   0.50   10.00    --   84.18  15.00 -90.00   54
 81  ω     68.00 107.00   0.50   10.00    --   84.18-111.00-150.00   78
 82  ω     92.00 118.00   0.50   10.00    --   84.18  45.00  90.00   52
 83  ω    103.00 136.00   0.50   10.00    --   84.18  30.00 -90.00   66
 84  ω     55.00  81.00   0.50   10.00    --   84.18 -95.00   0.00   52
 85  ω    107.00 132.00   0.50   10.00    --   84.18  45.00 -90.00   50
 86  ω     74.00 105.00   0.50   10.00    --   84.18-111.00-120.00   62
 87  ω     78.00 105.00   0.50   10.00    --   84.18-111.00 -30.00   54
 88  ω     85.00 134.00   0.50   10.00    --   84.18  30.00-180.00   98
 89  ω    107.00 133.00   0.50   10.00    --   84.18  30.00  30.00   52
 90  ω     80.00 115.00   0.50   10.00    --   84.18  30.00  90.00   70
 91  ω     75.00 100.00   0.50   10.00    --   84.18 -95.00 -30.00   50
 92  ω     93.00 118.00   0.50   10.00    --   84.18   0.00-150.00   50
 93  ω     82.00 107.00   0.50   10.00    --   86.75-104.00-101.12   50
 94  ω     58.00 107.00   0.50   10.00    --   86.75-105.00  40.65   98
 95  ω     50.00  76.00   0.50   10.00    --   86.75-104.00-101.12   52
 96  ω     33.00  58.00   0.50    5.00    --   69.93-101.00  49.00   50
 97  ω     -1.00  25.00   0.50    5.00    --   -6.75  61.00 120.00   52
 98  ω    -43.00 -15.00   0.50    5.00    --   -6.75 -61.00 -30.00   56
 99  ω      0.00  29.00   0.50    5.00    --   -6.75  61.00  60.00   58
100  ω     -5.00  38.00   0.50    5.00    --   -6.75  30.00   0.00   86
101  ω     -9.00  16.00   0.50    5.00    --   10.00 101.00 147.88   50
102  ω     -8.00  19.00   0.50    5.00    --   10.00 100.00 -49.65   54
103  ω     -1.00  24.00   0.50    5.00    --   14.00  95.00  68.06   50
104  ω     15.00  42.00   0.50    5.00    --   26.00  89.00 -76.20   54
105  ω     15.00  40.00   0.50    5.00    --   26.00  89.00-142.78   50
106  ω     17.00  42.00   0.50    5.00    --   26.00  86.00 162.26   50
107  ω     13.00  38.00   0.50    5.00    --   26.00  92.00  80.10   50
108  ω     13.00  38.00   0.50    5.00    --   26.00  92.00   0.81   50
109  ω     27.00  52.00   0.50    5.00    --   30.00  77.00  66.13   50
110  ω     31.00  56.00   0.50    5.00    --   34.00  76.00  95.11   50
111  ω     31.00  58.00   0.50    5.00    --   34.00  77.00-152.23   54
112  ω     32.00  57.00   0.50    5.00    --   34.00  75.00 -52.52   50
113  ω     35.00  60.00   0.50    5.00    --   38.00  77.00  22.38   50
114  ω     37.00  62.00   0.50    5.00    --   38.00  73.00  69.79   50
115  ω     35.00  60.00   0.50    5.00    --   38.00  77.00 175.78   50
116  ω     35.00  60.00   0.50    5.00    --   38.00  77.00 -30.59   50
117  ω     39.00  64.00   0.50    5.00    --   42.00  77.00 156.11   50
118  ω     39.00  64.00   0.50    5.00    --   42.00  77.00  -7.42   50
119  ω     39.00  64.00   0.50    5.00    --   42.00  76.00 -99.31   50
120  ω     40.00  65.00   0.50    5.00    --   42.00  74.00  89.42   50
121  ω     40.00  65.00   0.50    5.00    --   42.00  75.00 110.87   50
122  ω     39.00  64.00   0.50    5.00    --   42.00  77.00 132.82   50
123  ω     43.00  68.00   0.50    5.00    --   46.00  77.00 -73.20   50
124  ω     43.00  68.00   0.50    5.00    --   46.00  77.00  -5.20   50
125  ω     43.00  68.00   0.50    5.00    --   46.00  77.00-129.38   50
126  ω     43.00  68.00   0.50    5.00    --   46.00  77.00-146.47   50
127  ω     47.00  72.00   0.50    5.00    --   50.00  77.00  59.91   50
128  ω     47.00  72.00   0.50    5.00    --   50.00  77.00  20.20   50
129  ω     47.00  72.00   0.50    5.00    --   50.00  77.00 109.25   50
130  ω     51.00  76.00   0.50    5.00    --   54.00  77.00-173.68   50
131  ω     51.00  76.00   0.50    5.00    --   54.00  77.00-117.97   50
132  ω     53.00  78.00   0.50    5.00    --   54.00  73.00 137.34   50
133  ω     51.00  63.50   0.50    5.00    --   54.00  77.00 -48.45   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1170389000
_diffrn_orient_matrix_UB_12      -0.0160991000
_diffrn_orient_matrix_UB_13      0.0281957000
_diffrn_orient_matrix_UB_21      0.0227215000
_diffrn_orient_matrix_UB_22      0.0742837000
_diffrn_orient_matrix_UB_23      0.0303460000
_diffrn_orient_matrix_UB_31      -0.0083018000
_diffrn_orient_matrix_UB_32      -0.0239021000
_diffrn_orient_matrix_UB_33      0.0753200000
_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  0.0908
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            136512
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.559
_diffrn_reflns_theta_min         3.362
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.61a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.217
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9689
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0661
_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)+(0.1094P)²+2.9015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.2016
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7166
_reflns_number_total             9689
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc03832k2.cif
_cod_data_source_block           073craec22_auto
_cod_depositor_comments
'Adding full bibliography for 1572469--1572472.cif.'
_cod_database_code               1572469
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C25 H25 Al2 Mg2 N2'
_chemical_oxdiff_usercomment     ' '
_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   0.890
_shelx_estimated_absorpt_t_min   0.829
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.06 within 1A
3. Rigid body (RIGU) restrains
 C39, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C37, C39
 with sigma for 1-2 distances of 0.04 and sigma for 1-3 distances of 0.04
4.a Ternary CH refined with riding coordinates:
 C49(H49), C34(H34), C46(H46), C37(H37)
4.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C52(H52), C19(H19), C8(H8), C42(H42), C32(H32), C44(H44), C31(H31),
 C43(H43), C30(H30), C1(H1), C5(H5), C4(H4), C2(H2), C3(H3)
4.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C51(H51A,H51B,H51C), C13(H13A,H13B,
 H13C), C50(H50A,H50B,H50C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C36(H36A,
 H36B,H36C), C24(H24A,H24B,H24C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C35(H35A,H35B,H35C), C48(H48A,H48B,H48C), C47(H47A,H47B,H47C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C)
;
_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 3.204
_oxdiff_exptl_absorpt_empirical_full_min 0.323
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Al01 Al 0.51317(5) 0.48838(4) 0.71388(4) 0.03221(19) Uani 1 1 d . . . . .
Mg02 Mg 0.49321(8) 0.60545(5) 0.78130(5) 0.0464(3) Uani 1 1 d . . . . .
O003 O 0.51593(12) 0.43594(8) 0.62255(8) 0.0301(4) Uani 1 1 d . . . . .
N004 N 0.65099(15) 0.45506(11) 0.74843(10) 0.0334(4) Uani 1 1 d . . . . .
N005 N 0.37823(15) 0.45016(11) 0.68314(11) 0.0329(4) Uani 1 1 d . . . . .
C6 C 0.60772(18) 0.39824(12) 0.63293(12) 0.0303(5) Uani 1 1 d . . . . .
C26 C 0.35049(19) 0.40486(13) 0.62277(13) 0.0324(5) Uani 1 1 d . . . . .
C7 C 0.68185(18) 0.41026(13) 0.70196(13) 0.0323(5) Uani 1 1 d . . . . .
C14 C 0.61531(18) 0.35164(12) 0.58031(12) 0.0308(5) Uani 1 1 d . . . . .
C27 C 0.42665(18) 0.39548(12) 0.58933(12) 0.0302(5) Uani 1 1 d . . . . .
C18 C 0.42407(18) 0.34855(13) 0.53443(12) 0.0314(5) Uani 1 1 d . . . . .
C25 C 0.26027(18) 0.36596(13) 0.59276(13) 0.0334(5) Uani 1 1 d . . . . .
H25 H 0.204429 0.371654 0.611772 0.040 Uiso 1 1 calc R U . . .
C52 C 0.70929(18) 0.31576(13) 0.59728(13) 0.0332(5) Uani 1 1 d . . . . .
H52 H 0.718321 0.282717 0.562863 0.040 Uiso 1 1 calc R U . . .
C15 C 0.52054(18) 0.34292(13) 0.51013(12) 0.0314(5) Uani 1 1 d . . . . .
C17 C 0.5235(2) 0.27435(14) 0.47132(14) 0.0366(5) Uani 1 1 d . . . . .
H17A H 0.585462 0.272690 0.456056 0.055 Uiso 1 1 calc R U . . .
H17B H 0.461349 0.270089 0.427217 0.055 Uiso 1 1 calc R U . . .
H17C H 0.525531 0.236153 0.505734 0.055 Uiso 1 1 calc R U . . .
C19 C 0.33281(19) 0.30985(13) 0.50678(13) 0.0339(5) Uani 1 1 d . . . . .
H19 H 0.326531 0.277108 0.468211 0.041 Uiso 1 1 calc R U . . .
C40 C 0.29697(19) 0.47561(13) 0.70901(13) 0.0335(5) Uani 1 1 d . . . . .
C41 C 0.22529(19) 0.52413(13) 0.66668(14) 0.0357(5) Uani 1 1 d . . . . .
C8 C 0.77592(19) 0.37527(14) 0.71591(13) 0.0357(5) Uani 1 1 d . . . . .
H8 H 0.830968 0.383780 0.761037 0.043 Uiso 1 1 calc R U . . .
C28 C 0.73374(19) 0.48591(13) 0.80752(13) 0.0347(5) Uani 1 1 d . . . . .
C9 C 0.79037(19) 0.32765(14) 0.66416(13) 0.0358(5) Uani 1 1 d . . . . .
C20 C 0.25072(19) 0.31837(13) 0.53473(13) 0.0342(5) Uani 1 1 d . . . . .
C49 C 0.2306(2) 0.55285(14) 0.59307(14) 0.0373(6) Uani 1 1 d . . . . .
H49 H 0.294644 0.533963 0.585479 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7916(2) 0.54044(14) 0.79037(14) 0.0380(6) Uani 1 1 d . . . . .
C34 C 0.7652(2) 0.57025(15) 0.71213(14) 0.0400(6) Uani 1 1 d . . . . .
H34 H 0.699298 0.547963 0.680519 0.048 Uiso 1 1 calc R U . . .
C21 C 0.1523(2) 0.27417(14) 0.50703(14) 0.0386(6) Uani 1 1 d . . . . .
C16 C 0.5179(2) 0.40278(14) 0.45598(13) 0.0379(6) Uani 1 1 d . . . . .
H16A H 0.519737 0.447007 0.481625 0.057 Uiso 1 1 calc R U . . .
H16B H 0.454112 0.399943 0.412983 0.057 Uiso 1 1 calc R U . . .
H16C H 0.578189 0.399491 0.438890 0.057 Uiso 1 1 calc R U . . .
C10 C 0.8934(2) 0.28884(15) 0.68368(15) 0.0422(6) Uani 1 1 d . . . . .
C45 C 0.2931(2) 0.45325(14) 0.77903(14) 0.0381(6) Uani 1 1 d . . . . .
C42 C 0.1473(2) 0.54754(15) 0.69367(16) 0.0442(6) Uani 1 1 d . . . . .
H42 H 0.096879 0.579191 0.664657 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7576(2) 0.46165(15) 0.88078(14) 0.0416(6) Uani 1 1 d . . . . .
C46 C 0.3688(2) 0.40005(15) 0.82406(14) 0.0441(6) Uani 1 1 d . . . . .
H46 H 0.436973 0.409020 0.816711 0.053 Uiso 1 1 calc R U . . .
C51 C 0.1377(2) 0.53011(16) 0.52685(16) 0.0476(7) Uani 1 1 d . . . . .
H51A H 0.073706 0.547907 0.532899 0.071 Uiso 1 1 calc R U . . .
H51B H 0.135002 0.479483 0.524556 0.071 Uiso 1 1 calc R U . . .
H51C H 0.144946 0.548357 0.480606 0.071 Uiso 1 1 calc R U . . .
C32 C 0.8737(2) 0.56798(15) 0.84780(15) 0.0468(7) Uani 1 1 d . . . . .
H32 H 0.913746 0.604183 0.837056 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8955(2) 0.23617(17) 0.62402(16) 0.0495(7) Uani 1 1 d . . . . .
H13A H 0.839757 0.202329 0.617672 0.074 Uiso 1 1 calc R U . . .
H13B H 0.962581 0.212330 0.639526 0.074 Uiso 1 1 calc R U . . .
H13C H 0.885452 0.260124 0.576648 0.074 Uiso 1 1 calc R U . . .
C50 C 0.2394(2) 0.63173(15) 0.59553(16) 0.0439(6) Uani 1 1 d . . . . .
H50A H 0.241828 0.648780 0.547476 0.066 Uiso 1 1 calc R U . . .
H50B H 0.302998 0.645392 0.635217 0.066 Uiso 1 1 calc R U . . .
H50C H 0.179170 0.651567 0.605473 0.066 Uiso 1 1 calc R U . . .
C44 C 0.2146(2) 0.47961(16) 0.80344(16) 0.0478(7) Uani 1 1 d . . . . .
H44 H 0.211103 0.465330 0.850461 0.057 Uiso 1 1 calc R U . . .
C31 C 0.8987(3) 0.54425(16) 0.91979(16) 0.0533(7) Uani 1 1 d . . . . .
H31 H 0.955905 0.563544 0.957949 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1525(2) 0.22519(16) 0.44349(16) 0.0479(7) Uani 1 1 d . . . . .
H22A H 0.157436 0.252266 0.401110 0.072 Uiso 1 1 calc R U . . .
H22B H 0.088211 0.198156 0.427957 0.072 Uiso 1 1 calc R U . . .
H22C H 0.212103 0.193845 0.460811 0.072 Uiso 1 1 calc R U . . .
C43 C 0.1421(2) 0.52573(17) 0.76130(17) 0.0503(7) Uani 1 1 d . . . . .
H43 H 0.088813 0.542386 0.778859 0.060 Uiso 1 1 calc R U . . .
C30 C 0.8403(2) 0.49220(17) 0.93668(16) 0.0504(7) Uani 1 1 d . . . . .
H30 H 0.856602 0.476991 0.986826 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0565(2) 0.32065(17) 0.47881(18) 0.0500(7) Uani 1 1 d . . . . .
H23A H 0.051929 0.350122 0.519639 0.075 Uiso 1 1 calc R U . . .
H23B H -0.005894 0.291891 0.460723 0.075 Uiso 1 1 calc R U . . .
H23C H 0.062208 0.349710 0.438004 0.075 Uiso 1 1 calc R U . . .
C37 C 0.6998(2) 0.40164(16) 0.90075(15) 0.0497(7) Uani 1 1 d . . . . .
H37 H 0.632851 0.395566 0.859068 0.060 Uiso 1 1 calc R U . . .
C36 C 0.7458(3) 0.64815(16) 0.71156(16) 0.0511(7) Uani 1 1 d . . . . .
H36A H 0.691966 0.657591 0.734081 0.077 Uiso 1 1 calc R U . . .
H36B H 0.722837 0.665039 0.660011 0.077 Uiso 1 1 calc R U . . .
H36C H 0.810066 0.671751 0.740214 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1436(2) 0.22980(16) 0.57176(17) 0.0485(7) Uani 1 1 d . . . . .
H24A H 0.203590 0.198798 0.588969 0.073 Uiso 1 1 calc R U . . .
H24B H 0.079746 0.202348 0.554777 0.073 Uiso 1 1 calc R U . . .
H24C H 0.141913 0.259928 0.612888 0.073 Uiso 1 1 calc R U . . .
C11 C 0.9125(3) 0.24904(19) 0.75734(16) 0.0561(8) Uani 1 1 d . . . . .
H11A H 0.915166 0.281741 0.797390 0.084 Uiso 1 1 calc R U . . .
H11B H 0.978505 0.224074 0.769773 0.084 Uiso 1 1 calc R U . . .
H11C H 0.855950 0.215990 0.751692 0.084 Uiso 1 1 calc R U . . .
C12 C 0.9817(2) 0.34075(18) 0.6930(2) 0.0582(8) Uani 1 1 d . . . . .
H12A H 0.970091 0.365926 0.646099 0.087 Uiso 1 1 calc R U . . .
H12B H 1.047934 0.315934 0.705963 0.087 Uiso 1 1 calc R U . . .
H12C H 0.983653 0.373547 0.732779 0.087 Uiso 1 1 calc R U . . .
C35 C 0.8482(3) 0.5544(2) 0.67673(18) 0.0602(9) Uani 1 1 d . . . . .
H35A H 0.913378 0.576939 0.705554 0.090 Uiso 1 1 calc R U . . .
H35B H 0.825737 0.571771 0.625373 0.090 Uiso 1 1 calc R U . . .
H35C H 0.858897 0.504277 0.676511 0.090 Uiso 1 1 calc R U . . .
C48 C 0.3867(3) 0.40406(17) 0.90821(15) 0.0541(8) Uani 1 1 d . . . . .
H48A H 0.404808 0.451573 0.925586 0.081 Uiso 1 1 calc R U . . .
H48B H 0.443397 0.372898 0.934792 0.081 Uiso 1 1 calc R U . . .
H48C H 0.323168 0.390254 0.917957 0.081 Uiso 1 1 calc R U . . .
C1 C 0.4651(3) 0.6256(2) 0.8937(2) 0.0701(10) Uani 1 1 d . . . A 1
H1 H 0.459482 0.588217 0.924608 0.084 Uiso 1 1 calc R U . A 1
C5 C 0.5561(3) 0.65946(19) 0.89620(18) 0.0617(9) Uani 1 1 d . . . A 1
H5 H 0.623262 0.648889 0.929700 0.074 Uiso 1 1 calc R U . A 1
C4 C 0.5339(3) 0.71132(17) 0.84200(18) 0.0593(8) Uani 1 1 d . . . A 1
H4 H 0.581885 0.742004 0.831682 0.071 Uiso 1 1 calc R U . A 1
C47 C 0.3348(4) 0.32778(18) 0.79532(19) 0.0742(11) Uani 1 1 d . . . . .
H47A H 0.269290 0.316609 0.803465 0.111 Uiso 1 1 calc R U . . .
H47B H 0.388114 0.294408 0.822078 0.111 Uiso 1 1 calc R U . . .
H47C H 0.325144 0.325607 0.741858 0.111 Uiso 1 1 calc R U . . .
C2 C 0.3842(3) 0.6560(2) 0.8383(3) 0.0766(12) Uani 1 1 d . . . A 1
H2 H 0.313170 0.643259 0.824869 0.092 Uiso 1 1 calc R U . A 1
C38 C 0.7614(4) 0.33467(19) 0.9082(3) 0.0860(14) Uani 1 1 d . . . . .
H38A H 0.828430 0.339743 0.947909 0.129 Uiso 1 1 calc R U . . .
H38B H 0.773017 0.324564 0.860965 0.129 Uiso 1 1 calc R U . . .
H38C H 0.722458 0.296655 0.920646 0.129 Uiso 1 1 calc R U . . .
C39 C 0.6745(3) 0.4136(2) 0.9722(2) 0.0719(11) Uani 1 1 d . . . . .
H39A H 0.633825 0.374578 0.980591 0.108 Uiso 1 1 calc R U . . .
H39B H 0.634214 0.456351 0.967609 0.108 Uiso 1 1 calc R U . . .
H39C H 0.739054 0.417631 1.014377 0.108 Uiso 1 1 calc R U . . .
C3 C 0.4244(3) 0.7088(2) 0.8053(2) 0.0736(11) Uani 1 1 d . . . A 1
H3 H 0.385631 0.737806 0.765464 0.088 Uiso 1 1 calc R U . A 1
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'
Mg Mg 0.1719 0.1771 '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'
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
O003 Al01 Mg02 151.01(6) . . ?
N004 Al01 Mg02 111.75(7) . . ?
N004 Al01 O003 80.22(8) . . ?
N005 Al01 Mg02 103.80(7) . . ?
N005 Al01 O003 80.16(8) . . ?
N005 Al01 N004 137.01(10) . . ?
C1 Mg02 Al01 131.26(12) . . ?
C1 Mg02 C4 58.75(13) . . ?
C1 Mg02 C2 34.60(14) . . ?
C5 Mg02 Al01 140.63(11) . . ?
C5 Mg02 C1 34.94(12) . . ?
C5 Mg02 C4 35.04(12) . . ?
C5 Mg02 C2 57.83(14) . . ?
C5 Mg02 C3 58.30(15) . . ?
C4 Mg02 Al01 160.53(10) . . ?
C2 Mg02 Al01 139.92(11) . . ?
C2 Mg02 C4 58.93(13) . . ?
C3 Mg02 Al01 160.35(11) . . ?
C3 Mg02 C1 58.29(16) . . ?
C3 Mg02 C4 35.83(13) . . ?
C3 Mg02 C2 35.14(14) . . ?
C6 O003 Al01 113.99(13) . . ?
C6 O003 C27 111.96(17) . . ?
C27 O003 Al01 113.94(12) . . ?
C7 N004 Al01 117.66(16) . . ?
C7 N004 C28 115.39(19) . . ?
C28 N004 Al01 124.61(16) . . ?
C26 N005 Al01 118.32(15) . . ?
C26 N005 C40 117.7(2) . . ?
C40 N005 Al01 122.87(16) . . ?
C7 C6 O003 112.68(19) . . ?
C14 C6 O003 120.9(2) . . ?
C14 C6 C7 126.2(2) . . ?
N005 C26 C27 114.4(2) . . ?
N005 C26 C25 129.8(2) . . ?
C25 C26 C27 115.7(2) . . ?
N004 C7 C8 129.0(2) . . ?
C6 C7 N004 115.0(2) . . ?
C6 C7 C8 116.0(2) . . ?
C6 C14 C52 116.1(2) . . ?
C6 C14 C15 117.5(2) . . ?
C52 C14 C15 126.5(2) . . ?
C26 C27 O003 112.8(2) . . ?
C18 C27 O003 120.61(19) . . ?
C18 C27 C26 126.4(2) . . ?
C27 C18 C15 117.6(2) . . ?
C27 C18 C19 115.9(2) . . ?
C19 C18 C15 126.5(2) . . ?
C26 C25 H25 119.5 . . ?
C26 C25 C20 121.0(2) . . ?
C20 C25 H25 119.5 . . ?
C14 C52 H52 119.4 . . ?
C14 C52 C9 121.2(2) . . ?
C9 C52 H52 119.4 . . ?
C14 C15 C18 107.08(17) . . ?
C14 C15 C16 109.0(2) . . ?
C18 C15 C16 108.20(19) . . ?
C17 C15 C14 111.6(2) . . ?
C17 C15 C18 111.6(2) . . ?
C17 C15 C16 109.28(19) . . ?
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 . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 H19 119.3 . . ?
C41 C40 N005 120.3(2) . . ?
C41 C40 C45 120.6(2) . . ?
C45 C40 N005 119.1(2) . . ?
C40 C41 C49 122.3(2) . . ?
C42 C41 C40 118.6(2) . . ?
C42 C41 C49 119.2(2) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C33 C28 N004 119.0(2) . . ?
C29 C28 N004 120.2(2) . . ?
C29 C28 C33 120.8(2) . . ?
C52 C9 C8 119.3(2) . . ?
C52 C9 C10 121.9(2) . . ?
C8 C9 C10 118.7(2) . . ?
C25 C20 C21 118.6(2) . . ?
C19 C20 C25 119.6(2) . . ?
C19 C20 C21 121.7(2) . . ?
C41 C49 H49 107.7 . . ?
C41 C49 C51 111.9(2) . . ?
C41 C49 C50 111.2(2) . . ?
C51 C49 H49 107.7 . . ?
C51 C49 C50 110.4(2) . . ?
C50 C49 H49 107.7 . . ?
C28 C33 C34 122.3(2) . . ?
C32 C33 C28 118.2(2) . . ?
C32 C33 C34 119.5(2) . . ?
C33 C34 H34 107.5 . . ?
C33 C34 C36 111.4(2) . . ?
C33 C34 C35 112.4(2) . . ?
C36 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C35 C34 C36 110.3(2) . . ?
C20 C21 C22 112.8(2) . . ?
C20 C21 C24 109.1(2) . . ?
C22 C21 C24 107.7(2) . . ?
C23 C21 C20 110.1(2) . . ?
C23 C21 C22 108.0(2) . . ?
C23 C21 C24 109.1(2) . . ?
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 . . ?
C9 C10 C13 112.7(2) . . ?
C9 C10 C11 109.5(2) . . ?
C9 C10 C12 109.4(2) . . ?
C13 C10 C11 107.5(2) . . ?
C13 C10 C12 108.4(2) . . ?
C12 C10 C11 109.2(3) . . ?
C40 C45 C46 120.7(2) . . ?
C44 C45 C40 118.0(2) . . ?
C44 C45 C46 121.2(2) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 H42 119.3 . . ?
C28 C29 C30 118.5(3) . . ?
C28 C29 C37 122.2(2) . . ?
C30 C29 C37 119.2(2) . . ?
C45 C46 H46 107.3 . . ?
C45 C46 C48 113.6(2) . . ?
C45 C46 C47 110.7(3) . . ?
C48 C46 H46 107.3 . . ?
C47 C46 H46 107.3 . . ?
C47 C46 C48 110.2(2) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.7(3) . . ?
C31 C32 H32 119.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C44 H44 119.1 . . ?
C43 C44 C45 121.8(2) . . ?
C43 C44 H44 119.1 . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C42 C43 C44 119.6(2) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(3) . . ?
C31 C30 H30 119.6 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C37 H37 107.9 . . ?
C29 C37 C38 110.9(3) . . ?
C29 C37 C39 113.2(3) . . ?
C38 C37 H37 107.9 . . ?
C39 C37 H37 107.9 . . ?
C39 C37 C38 109.0(3) . . ?
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 . . ?
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 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Mg02 C1 H1 120.7 . . ?
C5 C1 Mg02 72.27(18) . . ?
C5 C1 H1 126.0 . . ?
C2 C1 Mg02 72.8(2) . . ?
C2 C1 H1 126.0 . . ?
C2 C1 C5 107.9(4) . . ?
Mg02 C5 H5 120.8 . . ?
C1 C5 Mg02 72.79(19) . . ?
C1 C5 H5 125.2 . . ?
C1 C5 C4 109.7(4) . . ?
C4 C5 Mg02 72.92(18) . . ?
C4 C5 H5 125.2 . . ?
Mg02 C4 H4 121.1 . . ?
C5 C4 Mg02 72.04(19) . . ?
C5 C4 H4 127.0 . . ?
C5 C4 C3 106.0(3) . . ?
C3 C4 Mg02 71.72(19) . . ?
C3 C4 H4 127.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Mg02 C2 H2 121.2 . . ?
C1 C2 Mg02 72.6(2) . . ?
C1 C2 H2 125.7 . . ?
C1 C2 C3 108.6(4) . . ?
C3 C2 Mg02 72.2(2) . . ?
C3 C2 H2 125.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Mg02 C3 H3 120.6 . . ?
C4 C3 Mg02 72.4(2) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 Mg02 72.7(2) . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 H3 126.1 . . ?
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
Al01 Mg02 2.6575(12) . ?
Al01 O003 2.0185(16) . ?
Al01 N004 1.890(2) . ?
Al01 N005 1.890(2) . ?
Mg02 C1 2.320(3) . ?
Mg02 C5 2.314(3) . ?
Mg02 C4 2.325(3) . ?
Mg02 C2 2.322(3) . ?
Mg02 C3 2.315(4) . ?
O003 C6 1.406(3) . ?
O003 C27 1.410(3) . ?
N004 C7 1.396(3) . ?
N004 C28 1.434(3) . ?
N005 C26 1.392(3) . ?
N005 C40 1.438(3) . ?
C6 C7 1.387(3) . ?
C6 C14 1.374(3) . ?
C26 C27 1.395(3) . ?
C26 C25 1.395(3) . ?
C7 C8 1.397(3) . ?
C14 C52 1.399(3) . ?
C14 C15 1.531(3) . ?
C27 C18 1.373(3) . ?
C18 C15 1.534(3) . ?
C18 C19 1.399(3) . ?
C25 H25 0.9500 . ?
C25 C20 1.408(3) . ?
C52 H52 0.9500 . ?
C52 C9 1.402(3) . ?
C15 C17 1.523(3) . ?
C15 C16 1.540(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.397(3) . ?
C40 C41 1.402(3) . ?
C40 C45 1.414(3) . ?
C41 C49 1.527(3) . ?
C41 C42 1.398(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.406(3) . ?
C28 C33 1.417(4) . ?
C28 C29 1.400(3) . ?
C9 C10 1.527(3) . ?
C20 C21 1.532(4) . ?
C49 H49 1.0000 . ?
C49 C51 1.527(4) . ?
C49 C50 1.529(4) . ?
C33 C34 1.521(3) . ?
C33 C32 1.388(4) . ?
C34 H34 1.0000 . ?
C34 C36 1.529(4) . ?
C34 C35 1.525(4) . ?
C21 C22 1.534(4) . ?
C21 C23 1.531(4) . ?
C21 C24 1.534(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C10 C13 1.530(4) . ?
C10 C11 1.541(4) . ?
C10 C12 1.534(4) . ?
C45 C46 1.508(4) . ?
C45 C44 1.395(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.374(4) . ?
C29 C30 1.401(4) . ?
C29 C37 1.519(4) . ?
C46 H46 1.0000 . ?
C46 C48 1.536(4) . ?
C46 C47 1.516(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C31 1.374(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.376(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.384(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C43 H43 0.9500 . ?
C30 H30 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.525(5) . ?
C37 C39 1.523(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C5 1.391(5) . ?
C1 C2 1.381(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.397(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.428(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.400(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C3 H3 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
Al01 O003 C6 C7 -5.9(2) . . . . ?
Al01 O003 C6 C14 169.85(17) . . . . ?
Al01 O003 C27 C26 5.3(2) . . . . ?
Al01 O003 C27 C18 -169.48(18) . . . . ?
Al01 N004 C7 C6 3.3(3) . . . . ?
Al01 N004 C7 C8 -175.5(2) . . . . ?
Al01 N004 C28 C33 -86.6(3) . . . . ?
Al01 N004 C28 C29 94.3(3) . . . . ?
Al01 N005 C26 C27 -2.8(3) . . . . ?
Al01 N005 C26 C25 174.6(2) . . . . ?
Al01 N005 C40 C41 95.3(3) . . . . ?
Al01 N005 C40 C45 -82.0(3) . . . . ?
Mg02 Al01 N004 C7 -157.55(16) . . . . ?
Mg02 Al01 N004 C28 4.2(2) . . . . ?
Mg02 Al01 N005 C26 155.13(16) . . . . ?
Mg02 Al01 N005 C40 -12.2(2) . . . . ?
Mg02 C1 C5 C4 64.1(2) . . . . ?
Mg02 C1 C2 C3 -63.7(3) . . . . ?
Mg02 C5 C4 C3 64.2(2) . . . . ?
Mg02 C4 C3 C2 64.5(2) . . . . ?
Mg02 C2 C3 C4 -64.4(2) . . . . ?
O003 Al01 N004 C7 -5.07(17) . . . . ?
O003 Al01 N004 C28 156.7(2) . . . . ?
O003 Al01 N005 C26 4.50(17) . . . . ?
O003 Al01 N005 C40 -162.88(19) . . . . ?
O003 C6 C7 N004 1.9(3) . . . . ?
O003 C6 C7 C8 -179.1(2) . . . . ?
O003 C6 C14 C52 -178.4(2) . . . . ?
O003 C6 C14 C15 0.4(3) . . . . ?
O003 C27 C18 C15 -1.0(3) . . . . ?
O003 C27 C18 C19 178.3(2) . . . . ?
N004 Al01 N005 C26 -59.5(2) . . . . ?
N004 Al01 N005 C40 133.15(18) . . . . ?
N004 C7 C8 C9 175.0(2) . . . . ?
N004 C28 C33 C34 3.5(4) . . . . ?
N004 C28 C33 C32 -177.7(2) . . . . ?
N004 C28 C29 C30 178.7(2) . . . . ?
N004 C28 C29 C37 1.4(4) . . . . ?
N005 Al01 N004 C7 58.9(2) . . . . ?
N005 Al01 N004 C28 -139.35(18) . . . . ?
N005 C26 C27 O003 -1.8(3) . . . . ?
N005 C26 C27 C18 172.6(2) . . . . ?
N005 C26 C25 C20 -174.6(2) . . . . ?
N005 C40 C41 C49 -1.0(4) . . . . ?
N005 C40 C41 C42 179.9(2) . . . . ?
N005 C40 C45 C46 -3.8(4) . . . . ?
N005 C40 C45 C44 178.9(2) . . . . ?
C6 O003 C27 C26 136.5(2) . . . . ?
C6 O003 C27 C18 -38.3(3) . . . . ?
C6 C7 C8 C9 -3.9(4) . . . . ?
C6 C14 C52 C9 -0.4(3) . . . . ?
C6 C14 C15 C18 -37.1(3) . . . . ?
C6 C14 C15 C17 -159.5(2) . . . . ?
C6 C14 C15 C16 79.8(2) . . . . ?
C26 N005 C40 C41 -72.1(3) . . . . ?
C26 N005 C40 C45 110.5(3) . . . . ?
C26 C27 C18 C15 -175.0(2) . . . . ?
C26 C27 C18 C19 4.3(4) . . . . ?
C26 C25 C20 C19 0.1(4) . . . . ?
C26 C25 C20 C21 176.6(2) . . . . ?
C7 N004 C28 C33 75.6(3) . . . . ?
C7 N004 C28 C29 -103.6(3) . . . . ?
C7 C6 C14 C52 -3.3(4) . . . . ?
C7 C6 C14 C15 175.5(2) . . . . ?
C7 C8 C9 C52 0.6(4) . . . . ?
C7 C8 C9 C10 -177.7(2) . . . . ?
C14 C6 C7 N004 -173.5(2) . . . . ?
C14 C6 C7 C8 5.5(4) . . . . ?
C14 C52 C9 C8 1.6(4) . . . . ?
C14 C52 C9 C10 179.9(2) . . . . ?
C27 O003 C6 C7 -137.0(2) . . . . ?
C27 O003 C6 C14 38.7(3) . . . . ?
C27 C26 C25 C20 2.8(3) . . . . ?
C27 C18 C15 C14 37.4(3) . . . . ?
C27 C18 C15 C17 159.7(2) . . . . ?
C27 C18 C15 C16 -80.0(3) . . . . ?
C27 C18 C19 C20 -0.9(3) . . . . ?
C18 C19 C20 C25 -1.1(4) . . . . ?
C18 C19 C20 C21 -177.5(2) . . . . ?
C25 C26 C27 O003 -179.6(2) . . . . ?
C25 C26 C27 C18 -5.2(4) . . . . ?
C25 C20 C21 C22 179.6(2) . . . . ?
C25 C20 C21 C23 58.9(3) . . . . ?
C25 C20 C21 C24 -60.7(3) . . . . ?
C52 C14 C15 C18 141.6(2) . . . . ?
C52 C14 C15 C17 19.3(3) . . . . ?
C52 C14 C15 C16 -101.5(3) . . . . ?
C52 C9 C10 C13 -1.3(4) . . . . ?
C52 C9 C10 C11 -120.9(3) . . . . ?
C52 C9 C10 C12 119.4(3) . . . . ?
C15 C14 C52 C9 -179.1(2) . . . . ?
C15 C18 C19 C20 178.3(2) . . . . ?
C19 C18 C15 C14 -141.9(2) . . . . ?
C19 C18 C15 C17 -19.5(3) . . . . ?
C19 C18 C15 C16 100.8(3) . . . . ?
C19 C20 C21 C22 -4.0(3) . . . . ?
C19 C20 C21 C23 -124.7(3) . . . . ?
C19 C20 C21 C24 115.7(3) . . . . ?
C40 N005 C26 C27 165.2(2) . . . . ?
C40 N005 C26 C25 -17.4(4) . . . . ?
C40 C41 C49 C51 113.6(3) . . . . ?
C40 C41 C49 C50 -122.5(3) . . . . ?
C40 C41 C42 C43 2.2(4) . . . . ?
C40 C45 C46 C48 155.1(3) . . . . ?
C40 C45 C46 C47 -80.3(3) . . . . ?
C40 C45 C44 C43 0.3(4) . . . . ?
C41 C40 C45 C46 178.8(2) . . . . ?
C41 C40 C45 C44 1.6(4) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C8 C9 C10 C13 176.9(2) . . . . ?
C8 C9 C10 C11 57.3(3) . . . . ?
C8 C9 C10 C12 -62.4(3) . . . . ?
C28 N004 C7 C6 -160.1(2) . . . . ?
C28 N004 C7 C8 21.0(4) . . . . ?
C28 C33 C34 C36 123.2(3) . . . . ?
C28 C33 C34 C35 -112.4(3) . . . . ?
C28 C33 C32 C31 -0.7(4) . . . . ?
C28 C29 C30 C31 -1.3(5) . . . . ?
C28 C29 C37 C38 99.3(3) . . . . ?
C28 C29 C37 C39 -137.8(3) . . . . ?
C49 C41 C42 C43 -176.9(3) . . . . ?
C33 C28 C29 C30 -0.4(4) . . . . ?
C33 C28 C29 C37 -177.8(3) . . . . ?
C33 C32 C31 C30 -0.9(5) . . . . ?
C34 C33 C32 C31 178.0(3) . . . . ?
C45 C40 C41 C49 176.3(2) . . . . ?
C45 C40 C41 C42 -2.8(4) . . . . ?
C45 C44 C43 C42 -0.9(5) . . . . ?
C42 C41 C49 C51 -67.3(3) . . . . ?
C42 C41 C49 C50 56.6(3) . . . . ?
C29 C28 C33 C34 -177.3(2) . . . . ?
C29 C28 C33 C32 1.4(4) . . . . ?
C46 C45 C44 C43 -176.9(3) . . . . ?
C32 C33 C34 C36 -55.5(3) . . . . ?
C32 C33 C34 C35 68.9(4) . . . . ?
C32 C31 C30 C29 1.9(5) . . . . ?
C44 C45 C46 C48 -27.8(4) . . . . ?
C44 C45 C46 C47 96.9(3) . . . . ?
C30 C29 C37 C38 -78.0(4) . . . . ?
C30 C29 C37 C39 44.9(4) . . . . ?
C37 C29 C30 C31 176.2(3) . . . . ?
C1 C5 C4 Mg02 -64.0(2) . . . . ?
C1 C5 C4 C3 0.2(4) . . . . ?
C1 C2 C3 Mg02 64.0(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C5 C1 C2 Mg02 64.2(2) . . . . ?
C5 C1 C2 C3 0.5(4) . . . . ?
C5 C4 C3 Mg02 -64.4(2) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C2 C1 C5 Mg02 -64.5(2) . . . . ?
C2 C1 C5 C4 -0.4(4) . . . . ?
