# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_073craec22_auto
_database_code_depnum_ccdc_archive 'CCDC 2346890'
loop_
_audit_author_name
_audit_author_address
'Josef Boronski'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H25 Al2 Mg2 N2'
_chemical_oxdiff_usercomment     ' '
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.6415(2)
_cell_length_b                   19.3339(3)
_cell_length_c                   18.9730(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.1377(17)
_cell_angle_gamma                90
_cell_volume                     4727.45(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    37113
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.0860
_cell_measurement_theta_min      4.1500
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.829
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7166
_reflns_number_total             9689
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.044
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_noninbecp
_database_code_depnum_ccdc_archive 'CCDC 2346892'
loop_
_audit_author_name
_audit_author_address
'Josef Boronski'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H67 Be In N2 O'
_chemical_formula_sum            'C52 H67 Be In N2 O'
_chemical_formula_weight         859.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Be1 In1 N2 O1 C50 H50'
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'
Be Be 0.0038 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.9427(2)
_cell_length_b                   19.1025(3)
_cell_length_c                   18.6052(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.451(2)
_cell_angle_gamma                90
_cell_volume                     4700.59(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19936
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.3500
_cell_measurement_theta_min      4.1450
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.632
_exptl_absorpt_coefficient_mu    4.288
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.636
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 4 -1 0.0170
-1 -3 11 0.0565
7 -8 -5 0.0425
5 -9 4 0.0397
-6 9 0 0.0266
-5 3 11 0.0584
8 0 1 0.0309
1 12 1 0.0398
-1 -12 -1 0.0335
8 5 -8 0.0475
4 9 -7 0.0490
1 6 -11 0.0366
-7 0 -4 0.0175

_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.057
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
-7.8504 4.2046 -0.8325 0.4355 -0.0563 0.8984
-1.0141 -3.1299 11.4422 0.0253 0.9444 -0.3279
6.7300 -7.8886 -5.2012 -0.0104 -0.4390 -0.8984
4.7598 -8.5607 3.6799 0.0090 0.2958 -0.9552
-6.0377 8.8825 0.2105 -0.0005 0.0267 0.9996
-5.1798 3.1912 11.1118 0.0239 0.9236 0.3825
8.1985 0.4417 1.3452 -0.7367 0.0979 -0.6691
1.3908 12.0814 1.3374 -0.8237 0.1079 0.5566
-1.2092 -12.1364 -1.3136 0.8112 -0.1062 -0.5751
7.6002 4.7714 -7.5878 -0.7466 -0.6372 -0.1912
3.8520 9.4448 -7.2310 -0.7043 -0.6019 0.3764
1.3867 5.5927 -10.6627 -0.2111 -0.8808 0.4239
-7.1123 -0.0552 -4.0647 0.6803 -0.3237 0.6576

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            41306
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.358
_diffrn_reflns_theta_min         4.065
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  35.00   1.00    7.50    --  -41.65  19.00 -60.00   34
  2  ω    -16.00  31.00   1.00    7.50    --  -41.65  37.00  30.00   47
  3  ω    -11.00  30.00   1.00    7.50    --  -41.65  37.00-180.00   41
  4  ω     -5.00  20.00   1.00    7.50    --  -41.65  19.00   0.00   25
  5  ω      4.00  31.00   1.00    7.50    --  -41.65  19.00 -30.00   27
  6  ω     -3.00  29.00   1.00    7.50    --  -41.65  19.00-120.00   32
  7  ω     -5.00  35.00   1.00    7.50    --  -41.65  19.00  90.00   40
  8  ω     44.00  71.00   1.00   30.00    --  111.00 -45.00 -90.00   27
  9  ω    148.00 174.00   1.00   30.00    --  111.00  15.00-120.00   26
 10  ω     40.00  65.00   1.00   30.00    --  111.00 -45.00 -60.00   25
 11  ω     43.00  71.00   1.00   30.00    --  111.00 -45.00 120.00   28
 12  ω     45.00  72.00   1.00   30.00    --  111.00 -45.00  60.00   27
 13  ω     46.00  72.00   1.00   30.00    --  111.00-111.00-150.00   26
 14  ω     44.00  72.00   1.00   30.00    --  111.00 -45.00   0.00   28
 15  ω     42.00  68.00   1.00   30.00    --  111.00 -45.00-150.00   26
 16  ω    150.00 177.00   1.00   30.00    --  111.00  30.00 120.00   27
 17  ω     73.00  98.00   1.00   30.00    --  111.00  15.00-120.00   25
 18  ω     89.00 135.00   1.00   30.00    --  111.00  30.00 120.00   46
 19  ω    104.00 175.00   1.00   30.00    --  111.00 111.00 -30.00   71
 20  ω     46.00  72.00   1.00   30.00    --  111.00 -45.00-180.00   26
 21  ω     57.00 119.00   1.00   30.00    --  111.00 -77.00 -30.00   62
 22  ω    106.00 175.00   1.00   30.00    --  111.00  45.00 150.00   69
 23  ω     41.00  68.00   1.00   30.00    --  111.00 -45.00  30.00   27
 24  ω     83.00 108.00   1.00   30.00    --  111.00-111.00 -30.00   25
 25  ω     40.00  73.00   1.00   30.00    --  111.00-111.00 -30.00   33
 26  ω    129.00 164.00   1.00   30.00    --  111.00  77.00   0.00   35
 27  ω     66.00  91.00   1.00   30.00    --  111.00 -61.00  30.00   25
 28  ω     87.00 118.00   1.00   30.00    --  111.00  45.00 -60.00   31
 29  ω    -21.00   4.00   1.00    7.50    --  -41.65  37.00  30.00   25
 30  ω     -5.00  20.00   1.00    7.50    --  -41.65  19.00 -30.00   25
 31  ω   -114.00 -22.00   1.00    7.50    --  -41.65 -37.00 150.00   92
 32  ω      9.00  36.00   1.00    7.50    --  -41.65  19.00-150.00   27
 33  ω     -4.00  36.00   1.00    7.50    --  -41.65  19.00 -90.00   40
 34  ω    -21.00  13.00   1.00    7.50    --  -41.65  37.00  60.00   34
 35  ω     36.00  94.00   1.00    7.50    --   41.65-125.00 -30.00   58
 36  ω     92.00 163.00   1.00   30.00    --  111.00  61.00 120.00   71
 37  ω     43.00  98.00   1.00   30.00    --  111.00-111.00 -60.00   55
 38  ω    116.00 145.00   1.00   30.00    --  111.00 111.00 150.00   29
 39  ω     83.00 109.00   1.00   30.00    --  111.00  61.00-150.00   26
 40  ω     91.00 117.00   1.00   30.00    --  111.00  61.00 -30.00   26
 41  ω    136.00 150.00   1.00   30.00    --  111.00  61.00 -30.00   14
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0834471000
_diffrn_orient_matrix_UB_12      -0.0562957000
_diffrn_orient_matrix_UB_13      -0.0205853000
_diffrn_orient_matrix_UB_21      -0.0015725000
_diffrn_orient_matrix_UB_22      -0.0000105000
_diffrn_orient_matrix_UB_23      0.0823927000
_diffrn_orient_matrix_UB_31      -0.0814214000
_diffrn_orient_matrix_UB_32      0.0576722000
_diffrn_orient_matrix_UB_33      -0.0200948000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8425
_reflns_number_total             9754
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       '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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9754
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+2.9147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C15(H15), C20(H20), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C23(H23), C24(H24), C25(H25), C31(H31),
 C37(H37), C47(H47), C48(H48)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.48866(2) 0.51154(2) 0.27513(2) 0.02163(5) Uani 1 1 d . . . . .
O1 O 0.48594(10) 0.43709(7) 0.37997(8) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.34473(13) 0.46150(10) 0.25012(10) 0.0222(4) Uani 1 1 d . . . . .
N2 N 0.62999(13) 0.45732(9) 0.31956(10) 0.0207(3) Uani 1 1 d . . . . .
C1 C 0.5654(3) 0.7014(2) 0.2061(2) 0.0722(12) Uani 1 1 d . . . . .
H1 H 0.602868 0.730194 0.251138 0.087 Uiso 1 1 calc R U . . .
C2 C 0.4599(3) 0.70261(17) 0.1688(2) 0.0537(8) Uani 1 1 d . . . . .
H2 H 0.409147 0.732478 0.182251 0.064 Uiso 1 1 calc R U . . .
C3 C 0.4393(3) 0.65134(18) 0.11217(18) 0.0564(9) Uani 1 1 d . . . . .
H3 H 0.370533 0.637699 0.078435 0.068 Uiso 1 1 calc R U . . .
C4 C 0.5297(4) 0.6186(2) 0.1148(2) 0.0685(11) Uani 1 1 d . . . . .
H4 H 0.536480 0.577721 0.083237 0.082 Uiso 1 1 calc R U . . .
C5 C 0.6074(3) 0.6491(2) 0.1718(3) 0.0739(13) Uani 1 1 d . . . . .
H5 H 0.679838 0.634127 0.188421 0.089 Uiso 1 1 calc R U . . .
C6 C 0.2441(5) 0.33941(19) 0.0882(3) 0.101(2) Uani 1 1 d . . . . .
H6A H 0.179445 0.342967 0.047362 0.151 Uiso 1 1 calc R U . . .
H6B H 0.231500 0.328422 0.135907 0.151 Uiso 1 1 calc R U . . .
H6C H 0.285019 0.302213 0.076303 0.151 Uiso 1 1 calc R U . . .
C7 C 0.3000(2) 0.40835(15) 0.09605(15) 0.0421(6) Uani 1 1 d . . . . .
H7 H 0.364899 0.403542 0.138534 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3256(4) 0.4220(2) 0.0244(2) 0.0712(11) Uani 1 1 d . . . . .
H8A H 0.366474 0.383234 0.015415 0.107 Uiso 1 1 calc R U . . .
H8B H 0.363897 0.465738 0.029620 0.107 Uiso 1 1 calc R U . . .
H8C H 0.263104 0.425814 -0.018462 0.107 Uiso 1 1 calc R U . . .
C9 C 0.23863(19) 0.46653(13) 0.11689(13) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.1566(2) 0.49606(14) 0.06125(15) 0.0404(6) Uani 1 1 d . . . . .
H10 H 0.141778 0.481539 0.010048 0.048 Uiso 1 1 calc R U . . .
C11 C 0.26089(16) 0.49004(11) 0.19206(12) 0.0229(4) Uani 1 1 d . . . . .
C12 C 0.20116(17) 0.54216(12) 0.21071(13) 0.0253(4) Uani 1 1 d . . . . .
C13 C 0.11876(19) 0.56870(13) 0.15351(15) 0.0359(6) Uani 1 1 d . . . . .
H13 H 0.076955 0.603035 0.165536 0.043 Uiso 1 1 calc R U . . .
C14 C 0.0966(2) 0.54600(14) 0.07949(16) 0.0430(7) Uani 1 1 d . . . . .
H14 H 0.040107 0.564789 0.041163 0.052 Uiso 1 1 calc R U . . .
C15 C 0.22688(18) 0.57147(13) 0.29057(14) 0.0300(5) Uani 1 1 d . . . . .
H15 H 0.289640 0.547322 0.322291 0.036 Uiso 1 1 calc R U . . .
C16 C 0.1451(3) 0.5574(2) 0.3264(2) 0.0606(9) Uani 1 1 d . . . . .
H16A H 0.083687 0.583065 0.298636 0.091 Uiso 1 1 calc R U . . .
H16B H 0.168287 0.572888 0.379304 0.091 Uiso 1 1 calc R U . . .
H16C H 0.130465 0.507122 0.324329 0.091 Uiso 1 1 calc R U . . .
C17 C 0.2502(2) 0.64983(15) 0.29237(17) 0.0440(7) Uani 1 1 d . . . . .
H17A H 0.304821 0.657951 0.270750 0.066 Uiso 1 1 calc R U . . .
H17B H 0.271082 0.666470 0.344887 0.066 Uiso 1 1 calc R U . . .
H17C H 0.189559 0.675252 0.262632 0.066 Uiso 1 1 calc R U . . .
C18 C 0.71057(16) 0.48047(11) 0.29401(12) 0.0216(4) Uani 1 1 d . . . . .
C19 C 0.71535(18) 0.45784(12) 0.22319(13) 0.0277(5) Uani 1 1 d . . . . .
C20 C 0.6401(2) 0.40390(14) 0.17757(15) 0.0367(6) Uani 1 1 d . . . . .
H20 H 0.574994 0.411379 0.188290 0.044 Uiso 1 1 calc R U . . .
C21 C 0.6180(3) 0.40956(16) 0.09223(16) 0.0475(7) Uani 1 1 d . . . . .
H21A H 0.596720 0.457429 0.075778 0.071 Uiso 1 1 calc R U . . .
H21B H 0.563955 0.376795 0.066566 0.071 Uiso 1 1 calc R U . . .
H21C H 0.679182 0.398116 0.079409 0.071 Uiso 1 1 calc R U . . .
C22 C 0.6768(4) 0.33020(17) 0.20393(19) 0.0817(15) Uani 1 1 d . . . . .
H22A H 0.738933 0.320382 0.191790 0.123 Uiso 1 1 calc R U . . .
H22B H 0.624644 0.296187 0.178128 0.123 Uiso 1 1 calc R U . . .
H22C H 0.690389 0.326659 0.258802 0.123 Uiso 1 1 calc R U . . .
C23 C 0.7919(2) 0.48338(15) 0.19701(16) 0.0389(6) Uani 1 1 d . . . . .
H23 H 0.795116 0.468681 0.149051 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8629(2) 0.52965(16) 0.23981(17) 0.0423(6) Uani 1 1 d . . . . .
H24 H 0.915206 0.546161 0.221586 0.051 Uiso 1 1 calc R U . . .
C25 C 0.85822(19) 0.55201(14) 0.30897(16) 0.0351(5) Uani 1 1 d . . . . .
H25 H 0.907766 0.583794 0.338090 0.042 Uiso 1 1 calc R U . . .
C26 C 0.78204(16) 0.52887(12) 0.33714(13) 0.0246(4) Uani 1 1 d . . . . .
C27 C 0.77629(18) 0.55734(12) 0.41187(13) 0.0284(5) Uani 1 1 d . . . . .
H27 H 0.714073 0.537649 0.419996 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7664(2) 0.63724(14) 0.40967(16) 0.0368(6) Uani 1 1 d . . . . .
H28A H 0.825871 0.657983 0.400714 0.055 Uiso 1 1 calc R U . . .
H28B H 0.761499 0.654020 0.458166 0.055 Uiso 1 1 calc R U . . .
H28C H 0.705411 0.650822 0.368717 0.055 Uiso 1 1 calc R U . . .
C29 C 0.8665(2) 0.53481(15) 0.47849(16) 0.0422(6) Uani 1 1 d . . . . .
H29A H 0.868673 0.483600 0.481725 0.063 Uiso 1 1 calc R U . . .
H29B H 0.860066 0.554266 0.525477 0.063 Uiso 1 1 calc R U . . .
H29C H 0.928985 0.552069 0.471160 0.063 Uiso 1 1 calc R U . . .
C30 C 0.32199(15) 0.41359(11) 0.29811(12) 0.0198(4) Uani 1 1 d . . . . .
C31 C 0.23090(16) 0.37699(12) 0.28468(12) 0.0233(4) Uani 1 1 d . . . . .
H31 H 0.176281 0.386936 0.240168 0.028 Uiso 1 1 calc R U . . .
C32 C 0.21825(16) 0.32607(11) 0.33520(12) 0.0224(4) Uani 1 1 d . . . . .
C33 C 0.11653(17) 0.28727(13) 0.31512(14) 0.0288(5) Uani 1 1 d . . . . .
C34 C 0.03117(19) 0.34012(16) 0.3090(2) 0.0455(7) Uani 1 1 d . . . . .
H34A H 0.043226 0.363869 0.357738 0.068 Uiso 1 1 calc R U . . .
H34B H -0.033720 0.315423 0.295527 0.068 Uiso 1 1 calc R U . . .
H34C H 0.029579 0.374760 0.269769 0.068 Uiso 1 1 calc R U . . .
C35 C 0.0967(2) 0.24967(16) 0.23895(17) 0.0455(7) Uani 1 1 d . . . . .
H35A H 0.094406 0.284103 0.199381 0.068 Uiso 1 1 calc R U . . .
H35B H 0.031998 0.224851 0.226166 0.068 Uiso 1 1 calc R U . . .
H35C H 0.151178 0.216048 0.242637 0.068 Uiso 1 1 calc R U . . .
C36 C 0.1144(2) 0.23257(16) 0.37447(17) 0.0431(7) Uani 1 1 d . . . . .
H36A H 0.167005 0.197459 0.378135 0.065 Uiso 1 1 calc R U . . .
H36B H 0.048085 0.209716 0.359612 0.065 Uiso 1 1 calc R U . . .
H36C H 0.126794 0.255424 0.423730 0.065 Uiso 1 1 calc R U . . .
C37 C 0.29817(16) 0.31172(11) 0.40109(12) 0.0212(4) Uani 1 1 d . . . . .
H37 H 0.290471 0.276422 0.434814 0.025 Uiso 1 1 calc R U . . .
C38 C 0.38937(15) 0.34863(11) 0.41807(11) 0.0186(4) Uani 1 1 d . . . . .
C39 C 0.48183(15) 0.33895(11) 0.48851(11) 0.0192(4) Uani 1 1 d . . . . .
C40 C 0.47881(17) 0.26920(12) 0.52753(13) 0.0257(4) Uani 1 1 d . . . . .
H40A H 0.476477 0.230818 0.492062 0.039 Uiso 1 1 calc R U . . .
H40B H 0.418543 0.267415 0.543824 0.039 Uiso 1 1 calc R U . . .
H40C H 0.539465 0.264515 0.571784 0.039 Uiso 1 1 calc R U . . .
C41 C 0.48377(17) 0.39863(12) 0.54510(12) 0.0252(4) Uani 1 1 d . . . . .
H41A H 0.544965 0.394626 0.589033 0.038 Uiso 1 1 calc R U . . .
H41B H 0.423986 0.395175 0.561838 0.038 Uiso 1 1 calc R U . . .
H41C H 0.483594 0.443916 0.520309 0.038 Uiso 1 1 calc R U . . .
C42 C 0.39682(15) 0.39866(10) 0.36702(11) 0.0181(4) Uani 1 1 d . . . . .
C43 C 0.57285(14) 0.39637(10) 0.40968(11) 0.0180(4) Uani 1 1 d . . . . .
C45 C 0.57587(15) 0.34593(10) 0.46306(11) 0.0183(4) Uani 1 1 d . . . . .
C46 C 0.64964(15) 0.40913(11) 0.37779(11) 0.0192(4) Uani 1 1 d . . . . .
C47 C 0.66420(16) 0.30626(11) 0.48969(11) 0.0202(4) Uani 1 1 d . . . . .
H47 H 0.669033 0.271031 0.526719 0.024 Uiso 1 1 calc R U . . .
C48 C 0.73785(15) 0.36919(11) 0.40733(12) 0.0215(4) Uani 1 1 d . . . . .
H48 H 0.793636 0.377242 0.389483 0.026 Uiso 1 1 calc R U . . .
C49 C 0.74560(15) 0.31774(11) 0.46252(12) 0.0207(4) Uani 1 1 d . . . . .
C50 C 0.84255(16) 0.27347(12) 0.48894(13) 0.0246(4) Uani 1 1 d . . . . .
C51 C 0.8539(2) 0.23272(15) 0.42095(16) 0.0389(6) Uani 1 1 d . . . . .
H51A H 0.917231 0.206066 0.436810 0.058 Uiso 1 1 calc R U . . .
H51B H 0.854990 0.265621 0.380791 0.058 Uiso 1 1 calc R U . . .
H51C H 0.796837 0.200473 0.401862 0.058 Uiso 1 1 calc R U . . .
C52 C 0.93498(18) 0.32075(15) 0.51967(19) 0.0422(7) Uani 1 1 d . . . . .
H52A H 0.930116 0.346184 0.564134 0.063 Uiso 1 1 calc R U . . .
H52B H 0.937620 0.354264 0.480466 0.063 Uiso 1 1 calc R U . . .
H52C H 0.996449 0.292106 0.534127 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8417(2) 0.22057(15) 0.55016(16) 0.0392(6) Uani 1 1 d . . . . .
H53A H 0.905854 0.194931 0.566009 0.059 Uiso 1 1 calc R U . . .
H53B H 0.785792 0.187567 0.529984 0.059 Uiso 1 1 calc R U . . .
H53C H 0.832832 0.245227 0.593826 0.059 Uiso 1 1 calc R U . . .
Be1 Be 0.5056(3) 0.61345(18) 0.2087(2) 0.0355(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 O1 2.4239(14) . ?
In1 N1 2.1371(17) . ?
In1 N2 2.1466(17) . ?
In1 Be1 2.358(3) . ?
O1 C42 1.397(2) . ?
O1 C43 1.398(2) . ?
N1 C11 1.425(3) . ?
N1 C30 1.384(3) . ?
N2 C18 1.422(3) . ?
N2 C46 1.381(3) . ?
C1 H1 1.0000 . ?
C1 C2 1.415(5) . ?
C1 C5 1.409(7) . ?
C1 Be1 1.882(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.400(5) . ?
C2 Be1 1.887(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.393(5) . ?
C3 Be1 1.885(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.382(6) . ?
C4 Be1 1.882(5) . ?
C5 H5 1.0000 . ?
C5 Be1 1.887(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.514(5) . ?
C7 H7 1.0000 . ?
C7 C8 1.508(4) . ?
C7 C9 1.525(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.396(3) . ?
C9 C11 1.407(3) . ?
C10 H10 0.9500 . ?
C10 C14 1.380(4) . ?
C11 C12 1.410(3) . ?
C12 C13 1.391(3) . ?
C12 C15 1.521(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.515(4) . ?
C15 C17 1.530(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.408(3) . ?
C18 C26 1.409(3) . ?
C19 C20 1.523(3) . ?
C19 C23 1.394(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.522(4) . ?
C20 C22 1.525(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C23 C24 1.377(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.397(3) . ?
C26 C27 1.518(3) . ?
C27 H27 1.0000 . ?
C27 C28 1.532(3) . ?
C27 C29 1.522(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.401(3) . ?
C30 C42 1.402(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(3) . ?
C32 C33 1.538(3) . ?
C32 C37 1.398(3) . ?
C33 C34 1.537(4) . ?
C33 C35 1.534(4) . ?
C33 C36 1.527(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.400(3) . ?
C38 C39 1.531(3) . ?
C38 C42 1.374(3) . ?
C39 C40 1.524(3) . ?
C39 C41 1.546(3) . ?
C39 C45 1.534(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 C45 1.375(3) . ?
C43 C46 1.400(3) . ?
C45 C47 1.397(3) . ?
C46 C48 1.403(3) . ?
C47 H47 0.9500 . ?
C47 C49 1.398(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.401(3) . ?
C49 C50 1.537(3) . ?
C50 C51 1.536(3) . ?
C50 C52 1.529(3) . ?
C50 C53 1.526(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 In1 O1 70.12(6) . . ?
N1 In1 N2 123.53(7) . . ?
N1 In1 Be1 119.89(10) . . ?
N2 In1 O1 69.71(6) . . ?
N2 In1 Be1 111.60(10) . . ?
Be1 In1 O1 159.41(10) . . ?
C42 O1 In1 114.16(11) . . ?
C42 O1 C43 112.83(15) . . ?
C43 O1 In1 114.35(12) . . ?
C11 N1 In1 118.83(13) . . ?
C30 N1 In1 123.13(13) . . ?
C30 N1 C11 116.22(17) . . ?
C18 N2 In1 116.58(13) . . ?
C46 N2 In1 123.62(14) . . ?
C46 N2 C18 119.19(17) . . ?
C2 C1 H1 126.0 . . ?
C2 C1 Be1 68.1(2) . . ?
C5 C1 H1 126.0 . . ?
C5 C1 C2 107.8(4) . . ?
C5 C1 Be1 68.3(2) . . ?
Be1 C1 H1 126.0 . . ?
C1 C2 H2 126.5 . . ?
C1 C2 Be1 67.8(2) . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 H2 126.5 . . ?
C3 C2 Be1 68.1(2) . . ?
Be1 C2 H2 126.5 . . ?
C2 C3 H3 125.6 . . ?
C2 C3 Be1 68.3(2) . . ?
C4 C3 C2 108.6(4) . . ?
C4 C3 H3 125.6 . . ?
C4 C3 Be1 68.2(2) . . ?
Be1 C3 H3 125.6 . . ?
C3 C4 H4 125.6 . . ?
C3 C4 Be1 68.4(2) . . ?
C5 C4 C3 108.6(4) . . ?
C5 C4 H4 125.6 . . ?
C5 C4 Be1 68.7(3) . . ?
Be1 C4 H4 125.6 . . ?
C1 C5 H5 125.9 . . ?
C1 C5 Be1 67.9(2) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 Be1 68.3(2) . . ?
Be1 C5 H5 125.9 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
C6 C7 H7 107.8 . . ?
C6 C7 C9 110.2(3) . . ?
C8 C7 C6 108.9(3) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 114.1(3) . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 120.0(2) . . ?
C10 C9 C11 118.6(2) . . ?
C11 C9 C7 121.4(2) . . ?
C9 C10 H10 119.5 . . ?
C14 C10 C9 121.0(2) . . ?
C14 C10 H10 119.5 . . ?
C9 C11 N1 120.1(2) . . ?
C9 C11 C12 120.6(2) . . ?
C12 C11 N1 119.4(2) . . ?
C11 C12 C15 121.7(2) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C15 119.7(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C10 C14 C13 120.0(2) . . ?
C10 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C15 H15 107.4 . . ?
C12 C15 C17 111.4(2) . . ?
C16 C15 C12 112.7(2) . . ?
C16 C15 H15 107.4 . . ?
C16 C15 C17 110.4(2) . . ?
C17 C15 H15 107.4 . . ?
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 . . ?
C19 C18 N2 119.58(19) . . ?
C19 C18 C26 120.0(2) . . ?
C26 C18 N2 120.3(2) . . ?
C18 C19 C20 120.1(2) . . ?
C23 C19 C18 119.2(2) . . ?
C23 C19 C20 120.7(2) . . ?
C19 C20 H20 107.5 . . ?
C19 C20 C21 114.2(2) . . ?
C19 C20 C22 110.1(2) . . ?
C21 C20 H20 107.5 . . ?
C21 C20 C22 109.7(2) . . ?
C22 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 119.6 . . ?
C24 C23 C19 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.3(2) . . ?
C26 C25 H25 119.4 . . ?
C18 C26 C27 121.6(2) . . ?
C25 C26 C18 118.6(2) . . ?
C25 C26 C27 119.8(2) . . ?
C26 C27 H27 107.7 . . ?
C26 C27 C28 111.3(2) . . ?
C26 C27 C29 112.0(2) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 110.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 C31 126.49(19) . . ?
N1 C30 C42 117.93(18) . . ?
C31 C30 C42 115.58(19) . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.72(19) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 118.26(19) . . ?
C37 C32 C31 119.30(19) . . ?
C37 C32 C33 122.43(19) . . ?
C34 C33 C32 109.5(2) . . ?
C35 C33 C32 109.4(2) . . ?
C35 C33 C34 109.3(2) . . ?
C36 C33 C32 112.43(19) . . ?
C36 C33 C34 108.1(2) . . ?
C36 C33 C35 108.0(2) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37 119.5 . . ?
C32 C37 C38 120.94(19) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 126.23(18) . . ?
C42 C38 C37 117.15(19) . . ?
C42 C38 C39 116.62(18) . . ?
C38 C39 C41 108.81(17) . . ?
C38 C39 C45 107.20(16) . . ?
C40 C39 C38 111.74(17) . . ?
C40 C39 C41 108.50(18) . . ?
C40 C39 C45 112.21(17) . . ?
C45 C39 C41 108.28(16) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O1 C42 C30 114.49(17) . . ?
C38 C42 O1 120.27(18) . . ?
C38 C42 C30 125.17(19) . . ?
O1 C43 C46 114.76(17) . . ?
C45 C43 O1 120.00(18) . . ?
C45 C43 C46 125.14(19) . . ?
C43 C45 C39 116.75(18) . . ?
C43 C45 C47 117.29(19) . . ?
C47 C45 C39 125.96(18) . . ?
N2 C46 C43 117.38(18) . . ?
N2 C46 C48 126.96(19) . . ?
C43 C46 C48 115.61(18) . . ?
C45 C47 H47 119.6 . . ?
C45 C47 C49 120.81(19) . . ?
C49 C47 H47 119.6 . . ?
C46 C48 H48 119.2 . . ?
C49 C48 C46 121.56(19) . . ?
C49 C48 H48 119.2 . . ?
C47 C49 C48 119.47(19) . . ?
C47 C49 C50 122.03(19) . . ?
C48 C49 C50 118.45(19) . . ?
C51 C50 C49 108.97(18) . . ?
C52 C50 C49 110.27(18) . . ?
C52 C50 C51 108.2(2) . . ?
C53 C50 C49 112.89(19) . . ?
C53 C50 C51 107.8(2) . . ?
C53 C50 C52 108.5(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C1 Be1 In1 150.3(2) . . ?
C1 Be1 C2 44.10(19) . . ?
C1 Be1 C3 73.8(2) . . ?
C1 Be1 C5 43.9(2) . . ?
C2 Be1 In1 150.9(2) . . ?
C2 Be1 C5 74.4(2) . . ?
C3 Be1 In1 135.7(2) . . ?
C3 Be1 C2 43.59(17) . . ?
C3 Be1 C5 73.4(2) . . ?
C4 Be1 In1 127.3(2) . . ?
C4 Be1 C1 73.7(2) . . ?
C4 Be1 C2 74.1(2) . . ?
C4 Be1 C3 43.43(18) . . ?
C4 Be1 C5 43.0(2) . . ?
C5 Be1 In1 134.4(2) . . ?

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
In1 O1 C42 C30 -4.3(2) . . . . ?
In1 O1 C42 C38 172.74(15) . . . . ?
In1 O1 C43 C45 -172.21(14) . . . . ?
In1 O1 C43 C46 4.5(2) . . . . ?
In1 N1 C11 C9 91.1(2) . . . . ?
In1 N1 C11 C12 -88.6(2) . . . . ?
In1 N1 C30 C31 -177.77(17) . . . . ?
In1 N1 C30 C42 1.4(3) . . . . ?
In1 N2 C18 C19 -80.9(2) . . . . ?
In1 N2 C18 C26 95.5(2) . . . . ?
In1 N2 C46 C43 -1.0(3) . . . . ?
In1 N2 C46 C48 176.65(16) . . . . ?
O1 C43 C45 C39 -1.6(3) . . . . ?
O1 C43 C45 C47 179.03(17) . . . . ?
O1 C43 C46 N2 -2.6(3) . . . . ?
O1 C43 C46 C48 179.47(17) . . . . ?
N1 C11 C12 C13 -179.1(2) . . . . ?
N1 C11 C12 C15 3.1(3) . . . . ?
N1 C30 C31 C32 175.7(2) . . . . ?
N1 C30 C42 O1 2.3(3) . . . . ?
N1 C30 C42 C38 -174.6(2) . . . . ?
N2 C18 C19 C20 -5.4(3) . . . . ?
N2 C18 C19 C23 177.0(2) . . . . ?
N2 C18 C26 C25 -178.0(2) . . . . ?
N2 C18 C26 C27 0.5(3) . . . . ?
N2 C46 C48 C49 -174.7(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 Be1 56.8(3) . . . . ?
C1 C2 Be1 In1 135.5(5) . . . . ?
C1 C2 Be1 C3 -120.2(4) . . . . ?
C1 C2 Be1 C4 -82.9(3) . . . . ?
C1 C2 Be1 C5 -38.1(3) . . . . ?
C1 C5 Be1 In1 -137.4(3) . . . . ?
C1 C5 Be1 C2 38.3(2) . . . . ?
C1 C5 Be1 C3 83.7(3) . . . . ?
C1 C5 Be1 C4 121.4(3) . . . . ?
C2 C1 C5 C4 -0.2(4) . . . . ?
C2 C1 C5 Be1 -56.6(3) . . . . ?
C2 C1 Be1 In1 -136.5(5) . . . . ?
C2 C1 Be1 C3 38.4(2) . . . . ?
C2 C1 Be1 C4 83.7(3) . . . . ?
C2 C1 Be1 C5 121.0(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C2 C3 C4 Be1 56.2(3) . . . . ?
C2 C3 Be1 In1 137.6(3) . . . . ?
C2 C3 Be1 C1 -38.8(3) . . . . ?
C2 C3 Be1 C4 -122.0(4) . . . . ?
C2 C3 Be1 C5 -84.6(3) . . . . ?
C3 C2 Be1 In1 -104.4(5) . . . . ?
C3 C2 Be1 C1 120.2(4) . . . . ?
C3 C2 Be1 C4 37.3(3) . . . . ?
C3 C2 Be1 C5 82.1(3) . . . . ?
C3 C4 C5 C1 0.6(4) . . . . ?
C3 C4 C5 Be1 56.8(3) . . . . ?
C3 C4 Be1 In1 120.3(3) . . . . ?
C3 C4 Be1 C1 -83.4(3) . . . . ?
C3 C4 Be1 C2 -37.4(2) . . . . ?
C3 C4 Be1 C5 -121.5(4) . . . . ?
C4 C3 Be1 In1 -100.4(4) . . . . ?
C4 C3 Be1 C1 83.2(3) . . . . ?
C4 C3 Be1 C2 122.0(4) . . . . ?
C4 C3 Be1 C5 37.4(3) . . . . ?
C4 C5 Be1 In1 101.2(3) . . . . ?
C4 C5 Be1 C1 -121.4(3) . . . . ?
C4 C5 Be1 C2 -83.2(3) . . . . ?
C4 C5 Be1 C3 -37.7(2) . . . . ?
C5 C1 C2 C3 -0.3(4) . . . . ?
C5 C1 C2 Be1 56.7(3) . . . . ?
C5 C1 Be1 In1 102.4(5) . . . . ?
C5 C1 Be1 C2 -121.0(4) . . . . ?
C5 C1 Be1 C3 -82.7(3) . . . . ?
C5 C1 Be1 C4 -37.3(3) . . . . ?
C5 C4 Be1 In1 -118.2(3) . . . . ?
C5 C4 Be1 C1 38.0(2) . . . . ?
C5 C4 Be1 C2 84.0(3) . . . . ?
C5 C4 Be1 C3 121.5(4) . . . . ?
C6 C7 C9 C10 -78.0(4) . . . . ?
C6 C7 C9 C11 100.0(4) . . . . ?
C7 C9 C10 C14 176.4(3) . . . . ?
C7 C9 C11 N1 2.6(4) . . . . ?
C7 C9 C11 C12 -177.8(2) . . . . ?
C8 C7 C9 C10 44.8(4) . . . . ?
C8 C7 C9 C11 -137.2(3) . . . . ?
C9 C10 C14 C13 1.5(5) . . . . ?
C9 C11 C12 C13 1.3(3) . . . . ?
C9 C11 C12 C15 -176.5(2) . . . . ?
C10 C9 C11 N1 -179.4(2) . . . . ?
C10 C9 C11 C12 0.3(4) . . . . ?
C11 N1 C30 C31 17.8(3) . . . . ?
C11 N1 C30 C42 -163.04(19) . . . . ?
C11 C9 C10 C14 -1.6(4) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
C11 C12 C15 C16 -117.7(3) . . . . ?
C11 C12 C15 C17 117.6(3) . . . . ?
C12 C13 C14 C10 0.1(4) . . . . ?
C13 C12 C15 C16 64.5(3) . . . . ?
C13 C12 C15 C17 -60.2(3) . . . . ?
C15 C12 C13 C14 176.4(2) . . . . ?
C18 N2 C46 C43 169.71(18) . . . . ?
C18 N2 C46 C48 -12.6(3) . . . . ?
C18 C19 C20 C21 151.7(2) . . . . ?
C18 C19 C20 C22 -84.4(3) . . . . ?
C18 C19 C23 C24 0.6(4) . . . . ?
C18 C26 C27 C28 -120.8(2) . . . . ?
C18 C26 C27 C29 115.1(2) . . . . ?
C19 C18 C26 C25 -1.6(3) . . . . ?
C19 C18 C26 C27 176.9(2) . . . . ?
C19 C23 C24 C25 -0.8(5) . . . . ?
C20 C19 C23 C24 -176.9(3) . . . . ?
C23 C19 C20 C21 -30.8(4) . . . . ?
C23 C19 C20 C22 93.1(3) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C18 1.5(4) . . . . ?
C24 C25 C26 C27 -177.1(3) . . . . ?
C25 C26 C27 C28 57.6(3) . . . . ?
C25 C26 C27 C29 -66.4(3) . . . . ?
C26 C18 C19 C20 178.2(2) . . . . ?
C26 C18 C19 C23 0.6(4) . . . . ?
C30 N1 C11 C9 -103.8(2) . . . . ?
C30 N1 C11 C12 76.5(3) . . . . ?
C30 C31 C32 C33 -178.6(2) . . . . ?
C30 C31 C32 C37 0.5(3) . . . . ?
C31 C30 C42 O1 -178.44(18) . . . . ?
C31 C30 C42 C38 4.6(3) . . . . ?
C31 C32 C33 C34 -60.8(3) . . . . ?
C31 C32 C33 C35 59.0(3) . . . . ?
C31 C32 C33 C36 178.9(2) . . . . ?
C31 C32 C37 C38 1.6(3) . . . . ?
C32 C37 C38 C39 179.0(2) . . . . ?
C32 C37 C38 C42 -0.6(3) . . . . ?
C33 C32 C37 C38 -179.2(2) . . . . ?
C37 C32 C33 C34 120.0(3) . . . . ?
C37 C32 C33 C35 -120.2(3) . . . . ?
C37 C32 C33 C36 -0.2(3) . . . . ?
C37 C38 C39 C40 18.2(3) . . . . ?
C37 C38 C39 C41 -101.6(2) . . . . ?
C37 C38 C39 C45 141.5(2) . . . . ?
C37 C38 C42 O1 -179.44(18) . . . . ?
C37 C38 C42 C30 -2.7(3) . . . . ?
C38 C39 C45 C43 39.2(2) . . . . ?
C38 C39 C45 C47 -141.4(2) . . . . ?
C39 C38 C42 O1 0.9(3) . . . . ?
C39 C38 C42 C30 177.67(19) . . . . ?
C39 C45 C47 C49 -179.54(19) . . . . ?
C40 C39 C45 C43 162.25(18) . . . . ?
C40 C39 C45 C47 -18.4(3) . . . . ?
C41 C39 C45 C43 -78.0(2) . . . . ?
C41 C39 C45 C47 101.3(2) . . . . ?
C42 O1 C43 C45 -39.5(2) . . . . ?
C42 O1 C43 C46 137.17(18) . . . . ?
C42 C30 C31 C32 -3.4(3) . . . . ?
C42 C38 C39 C40 -162.18(19) . . . . ?
C42 C38 C39 C41 78.0(2) . . . . ?
C42 C38 C39 C45 -38.9(2) . . . . ?
C43 O1 C42 C30 -137.12(18) . . . . ?
C43 O1 C42 C38 40.0(3) . . . . ?
C43 C45 C47 C49 -0.2(3) . . . . ?
C43 C46 C48 C49 3.0(3) . . . . ?
C45 C43 C46 N2 173.88(19) . . . . ?
C45 C43 C46 C48 -4.0(3) . . . . ?
C45 C47 C49 C48 -0.7(3) . . . . ?
C45 C47 C49 C50 -178.13(19) . . . . ?
C46 N2 C18 C19 107.8(2) . . . . ?
C46 N2 C18 C26 -75.8(3) . . . . ?
C46 C43 C45 C39 -177.88(18) . . . . ?
C46 C43 C45 C47 2.7(3) . . . . ?
C46 C48 C49 C47 -0.8(3) . . . . ?
C46 C48 C49 C50 176.74(19) . . . . ?
C47 C49 C50 C51 116.1(2) . . . . ?
C47 C49 C50 C52 -125.2(2) . . . . ?
C47 C49 C50 C53 -3.7(3) . . . . ?
C48 C49 C50 C51 -61.3(3) . . . . ?
C48 C49 C50 C52 57.3(3) . . . . ?
C48 C49 C50 C53 178.9(2) . . . . ?
Be1 C1 C2 C3 -57.0(3) . . . . ?
Be1 C1 C5 C4 56.5(3) . . . . ?
Be1 C2 C3 C4 -56.2(3) . . . . ?
Be1 C3 C4 C5 -57.0(3) . . . . ?
Be1 C4 C5 C1 -56.2(3) . . . . ?

_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 1.104
_oxdiff_exptl_absorpt_empirical_full_min 0.914
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_187ccaec23_2)077cut
_database_code_depnum_ccdc_archive 'CCDC 2346893'
loop_
_audit_author_name
_audit_author_address
'Josef Boronski'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H67 Ga N2 O'
_chemical_formula_sum            'C52 H67 Ga N2 O'
_chemical_formula_weight         805.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H25 Ga2 N2 O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   19.3033(2)
_cell_length_b                   17.3028(2)
_cell_length_c                   27.4999(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.2039(12)
_cell_angle_gamma                90
_cell_volume                     8942.17(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    64441
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      40.1500
_cell_measurement_theta_min      1.6110
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.813
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.83a (Rigaku Oxford Diffraction, 2023)
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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 2 1 0.1279
1 2 0 0.1409
-2 -1 -1 0.0759
-1 2 -1 0.1183
-2 -2 -1 0.1119
-1 2 1 0.1343
0 0 -1 0.0279
0 0 1 0.0238
2 1 -1 0.1126
2 -1 -1 0.1238

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
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
-2.0003 2.0002 0.9995 0.0019 0.0891 0.0654
1.0004 2.0004 0.0004 -0.0059 -0.0185 0.0882
-2.0002 -1.0002 -1.0010 0.0464 0.0595 -0.0575
-0.9997 2.0003 -1.0006 0.0432 0.0493 0.0708
-2.0003 -2.0004 -1.0010 0.0436 0.0512 -0.0975
-1.0001 2.0002 0.9999 -0.0095 0.0540 0.0734
0.0002 0.0001 -1.0002 0.0263 -0.0024 -0.0013
-0.0002 -0.0001 1.0002 -0.0263 0.0024 0.0013
2.0006 1.0003 -0.9994 0.0063 -0.0642 0.0548
2.0004 -1.0000 -0.9995 0.0008 -0.0808 -0.0253

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            142875
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.212
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  15.00   0.50   25.00    --   -0.16 -17.00 161.00   52
  2  ω    -49.00 -21.00   0.50   25.00    --   -0.16 -17.00 161.00   56
  3  ω     16.00  50.00   0.50   25.00    --   -0.16  17.00 -29.00   68
  4  ω    -11.00  34.00   0.50   25.00    --   -0.16  93.00-132.54   90
  5  ω     -6.00  22.00   0.50   25.00    --   -0.16  99.00 139.16   56
  6  ω     -3.00  30.00   0.50   25.00    --   -0.16  95.00 116.82   66
  7  ω    -14.00  13.00   0.50   25.00    --   -0.16 102.00  29.01   54
  8  ω    -49.00 -24.00   0.50   25.00    --   -0.16 -47.00 -44.61   50
  9  ω    -16.00   9.00   0.50   25.00    --   -0.16 100.00 -17.27   50
 10  ω    -12.00  22.00   0.50   25.00    --   -0.16  93.00 -10.40   68
 11  ω    -31.00  12.00   0.50   25.00    --   20.00 -35.00  -6.82   86
 12  ω    -28.00  -1.00   0.50   25.00    --   20.00 -49.00  97.24   54
 13  ω     -1.00  47.00   0.50   25.00    --   -0.16  31.00 151.35   96
 14  ω    -46.00 -20.00   0.50   25.00    --    4.00 -22.00 -88.94   52
 15  ω    -11.00  30.00   0.50   25.00    --    4.00 -22.00 -88.94   82
 16  ω    -14.00  30.00   0.50   25.00    --   12.00 -25.00 162.93   88
 17  ω     -6.00  22.00   0.50   25.00    --   12.00 -27.00  71.66   56
 18  ω      1.00  32.00   0.50   25.00    --   12.00 -24.00  30.05   62
 19  ω    -38.00  29.00   0.50   25.00    --   12.00 -25.00  -3.29  134
 20  ω    -15.00  27.00   0.50   25.00    --   20.00 -28.00  35.58   84
 21  ω    -31.00  29.00   0.50   25.00    --   20.00 -27.00-102.77  120
 22  ω    -13.00  34.00   0.50   25.00    --   20.00 -26.00-173.74   94
 23  ω     25.00  51.00   0.50   25.00    --   20.00-125.00  32.75   52
 24  ω     16.00  42.00   0.50   25.00    --   20.00-110.00-178.28   52
 25  ω     17.00  42.00   0.50   25.00    --   20.00-109.00 -58.94   50
 26  ω      5.00  34.00   0.50   25.00    --   20.00 -26.00 122.92   58
 27  ω    -32.00  -6.00   0.50   25.00    --   20.00 -26.00 122.92   52
 28  ω      4.00  11.00   0.50   25.00    --   20.00 -26.00  72.31   14
;
_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      -0.0113743000
_diffrn_orient_matrix_UB_12      0.0027508000
_diffrn_orient_matrix_UB_13      -0.0263452000
_diffrn_orient_matrix_UB_21      -0.0350686000
_diffrn_orient_matrix_UB_22      0.0082924000
_diffrn_orient_matrix_UB_23      0.0023534000
_diffrn_orient_matrix_UB_31      0.0080362000
_diffrn_orient_matrix_UB_32      0.0400540000
_diffrn_orient_matrix_UB_33      0.0013340000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8760
_reflns_number_total             10241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.83a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         10241
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+39.4598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1667
_refine_special_details          ?
_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. Restrained distances
 C21-C24 \\sim C21-C24A
 with sigma of 0.02
 C21-C22 \\sim C21-C22A
 with sigma of 0.02
 C21-C23 \\sim C21-C23A
 with sigma of 0.02
3. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C8(H8), C43(H43), C15(H15), C50(H50)
4.b Aromatic/amide H refined with riding coordinates:
 C31(H31), C19(H19), C25(H25), C37(H37), C13(H13), C12(H12), C46(H46),
 C48(H48), C11(H11), C47(H47), C4(H4), C3(H3), C5(H5), C2(H2)
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C28(H28A,H28B,H28C), C10(H10A,H10B,H10C), C44(H44A,H44B,
 H44C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C9(H9A,H9B,H9C), C35(H35A,
 H35B,H35C), C45(H45A,H45B,H45C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C),
 C52(H52A,H52B,H52C), C51(H51A,H51B,H51C), C24(H24A,H24B,H24C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24A(H24D,H24E,H24F), C22A(H22D,H22E,H22F),
 C23A(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.78439(2) 0.42436(2) 0.60216(2) 0.02451(11) Uani 1 1 d . . . . .
O1 O 0.71005(10) 0.35037(11) 0.55118(7) 0.0192(4) Uani 1 1 d . . . . .
N2 N 0.75403(13) 0.35499(15) 0.64742(9) 0.0258(5) Uani 1 1 d . . . . .
N1 N 0.73843(12) 0.49750(14) 0.55251(9) 0.0218(5) Uani 1 1 d . . . . .
C30 C 0.61161(14) 0.26470(16) 0.55210(10) 0.0199(5) Uani 1 1 d . . . . .
C31 C 0.57540(15) 0.22118(17) 0.58110(11) 0.0226(6) Uani 1 1 d . . . . .
H31 H 0.534014 0.193217 0.565306 0.027 Uiso 1 1 calc R U . . .
C20 C 0.57840(15) 0.48618(17) 0.44519(11) 0.0215(6) Uani 1 1 d . . . . .
C38 C 0.69561(15) 0.30710(17) 0.62866(11) 0.0223(6) Uani 1 1 d . . . . .
C26 C 0.60480(14) 0.36048(15) 0.48505(10) 0.0185(5) Uani 1 1 d . . . . .
C19 C 0.63760(15) 0.51761(16) 0.47840(11) 0.0230(6) Uani 1 1 d . . . . .
H19 H 0.648347 0.570840 0.475939 0.028 Uiso 1 1 calc R U . . .
C39 C 0.67146(14) 0.30388(16) 0.57756(11) 0.0197(5) Uani 1 1 d . . . . .
C40 C 0.66419(14) 0.39439(16) 0.51455(10) 0.0184(5) Uani 1 1 d . . . . .
C18 C 0.68121(14) 0.47237(16) 0.51508(11) 0.0197(5) Uani 1 1 d . . . . .
C6 C 0.77246(15) 0.56836(16) 0.54358(11) 0.0226(6) Uani 1 1 d . . . . .
C27 C 0.59128(14) 0.27454(15) 0.49525(10) 0.0192(5) Uani 1 1 d . . . . .
C32 C 0.59915(15) 0.21812(17) 0.63315(11) 0.0240(6) Uani 1 1 d . . . . .
C41 C 0.79056(16) 0.34042(19) 0.69846(12) 0.0272(6) Uani 1 1 d . . . . .
C25 C 0.56151(14) 0.40784(16) 0.44972(10) 0.0198(5) Uani 1 1 d . . . . .
H25 H 0.520000 0.386907 0.428389 0.024 Uiso 1 1 calc R U . . .
C42 C 0.84072(16) 0.27994(19) 0.70911(12) 0.0283(6) Uani 1 1 d . . . . .
C8 C 0.72596(17) 0.63425(18) 0.61330(12) 0.0285(6) Uani 1 1 d . . . . .
H8 H 0.724606 0.580083 0.625735 0.034 Uiso 1 1 calc R U . . .
C37 C 0.65830(16) 0.26163(18) 0.65663(11) 0.0255(6) Uani 1 1 d . . . . .
H37 H 0.673585 0.260537 0.692007 0.031 Uiso 1 1 calc R U . . .
C29 C 0.51454(15) 0.25050(17) 0.47284(11) 0.0240(6) Uani 1 1 d . . . . .
H29A H 0.508312 0.195840 0.480157 0.036 Uiso 1 1 calc R U . . .
H29B H 0.503822 0.258231 0.436588 0.036 Uiso 1 1 calc R U . . .
H29C H 0.482213 0.281988 0.487391 0.036 Uiso 1 1 calc R U . . .
C21 C 0.53160(16) 0.53637(17) 0.40468(11) 0.0246(6) Uani 1 1 d D . . . .
C7 C 0.76825(15) 0.63410(17) 0.57293(11) 0.0240(6) Uani 1 1 d . . . . .
C13 C 0.84269(16) 0.64127(18) 0.49707(13) 0.0291(7) Uani 1 1 d . . . . .
H13 H 0.868060 0.644243 0.471317 0.035 Uiso 1 1 calc R U . . .
C28 C 0.64155(16) 0.22455(17) 0.47223(11) 0.0242(6) Uani 1 1 d . . . . .
H28A H 0.690974 0.239391 0.486633 0.036 Uiso 1 1 calc R U . . .
H28B H 0.630879 0.232490 0.435996 0.036 Uiso 1 1 calc R U . . .
H28C H 0.634792 0.169943 0.479410 0.036 Uiso 1 1 calc R U . . .
C14 C 0.81113(15) 0.57129(17) 0.50574(12) 0.0254(6) Uani 1 1 d . . . . .
C43 C 0.85713(18) 0.2293(2) 0.66831(13) 0.0323(7) Uani 1 1 d . . . . .
H43 H 0.843199 0.258888 0.636336 0.039 Uiso 1 1 calc R U . . .
C12 C 0.83753(17) 0.70580(18) 0.52528(13) 0.0320(7) Uani 1 1 d . . . . .
H12 H 0.859038 0.752889 0.518748 0.038 Uiso 1 1 calc R U . . .
C15 C 0.82106(18) 0.50164(18) 0.47430(13) 0.0314(7) Uani 1 1 d . . . . .
H15 H 0.798570 0.456101 0.486981 0.038 Uiso 1 1 calc R U . . .
C33 C 0.55891(17) 0.16706(19) 0.66343(12) 0.0291(7) Uani 1 1 d . . . . .
C49 C 0.77382(18) 0.3849(2) 0.73677(13) 0.0348(7) Uani 1 1 d . . . . .
C10 C 0.64934(17) 0.6599(2) 0.59139(14) 0.0346(7) Uani 1 1 d . . . . .
H10A H 0.649287 0.712940 0.578876 0.052 Uiso 1 1 calc R U . . .
H10B H 0.622098 0.657789 0.617379 0.052 Uiso 1 1 calc R U . . .
H10C H 0.627543 0.625411 0.563867 0.052 Uiso 1 1 calc R U . . .
C46 C 0.87499(18) 0.2674(2) 0.75890(13) 0.0348(7) Uani 1 1 d . . . . .
H46 H 0.908418 0.226470 0.766904 0.042 Uiso 1 1 calc R U . . .
C48 C 0.8112(2) 0.3708(2) 0.78589(13) 0.0385(8) Uani 1 1 d . . . . .
H48 H 0.801736 0.401604 0.812236 0.046 Uiso 1 1 calc R U . . .
C11 C 0.80140(16) 0.70239(17) 0.56284(13) 0.0285(7) Uani 1 1 d . . . . .
H11 H 0.798829 0.747160 0.582355 0.034 Uiso 1 1 calc R U . . .
C47 C 0.86157(18) 0.3130(2) 0.79670(13) 0.0383(8) Uani 1 1 d . . . . .
H47 H 0.886941 0.304651 0.830178 0.046 Uiso 1 1 calc R U . . .
C44 C 0.93583(19) 0.2084(2) 0.67557(16) 0.0410(8) Uani 1 1 d . . . . .
H44A H 0.950151 0.174671 0.704758 0.062 Uiso 1 1 calc R U . . .
H44B H 0.964516 0.255707 0.680784 0.062 Uiso 1 1 calc R U . . .
H44C H 0.943253 0.181516 0.645809 0.062 Uiso 1 1 calc R U . . .
C1 C 0.88626(19) 0.4616(2) 0.61787(16) 0.0397(8) Uani 1 1 d . . . . .
C16 C 0.9001(2) 0.4833(2) 0.47965(16) 0.0411(8) Uani 1 1 d . . . . .
H16A H 0.922366 0.524572 0.464172 0.062 Uiso 1 1 calc R U . . .
H16B H 0.904880 0.434092 0.463059 0.062 Uiso 1 1 calc R U . . .
H16C H 0.923546 0.479426 0.515146 0.062 Uiso 1 1 calc R U . . .
C17 C 0.7845(2) 0.5127(2) 0.41933(15) 0.0449(9) Uani 1 1 d . . . . .
H17A H 0.733627 0.522123 0.416262 0.067 Uiso 1 1 calc R U . . .
H17B H 0.790799 0.466129 0.400551 0.067 Uiso 1 1 calc R U . . .
H17C H 0.805658 0.557078 0.405906 0.067 Uiso 1 1 calc R U . . .
C9 C 0.7590(2) 0.6857(2) 0.65803(14) 0.0401(8) Uani 1 1 d . . . . .
H9A H 0.809249 0.672176 0.670225 0.060 Uiso 1 1 calc R U . . .
H9B H 0.733715 0.677793 0.684752 0.060 Uiso 1 1 calc R U . . .
H9C H 0.755055 0.740030 0.647671 0.060 Uiso 1 1 calc R U . . .
C4 C 0.9596(2) 0.4102(2) 0.68696(15) 0.0394(8) Uani 1 1 d . . . . .
H4 H 0.993375 0.378377 0.708530 0.047 Uiso 1 1 calc R U . . .
C35 C 0.48128(19) 0.1919(3) 0.65450(15) 0.0433(9) Uani 1 1 d . . . . .
H35A H 0.456328 0.158560 0.673715 0.065 Uiso 1 1 calc R U . . .
H35B H 0.458814 0.187474 0.618862 0.065 Uiso 1 1 calc R U . . .
H35C H 0.478786 0.245668 0.665187 0.065 Uiso 1 1 calc R U . . .
C45 C 0.8150(2) 0.1536(2) 0.66102(19) 0.0509(10) Uani 1 1 d . . . . .
H45A H 0.825896 0.124883 0.632998 0.076 Uiso 1 1 calc R U . . .
H45B H 0.763915 0.165111 0.653912 0.076 Uiso 1 1 calc R U . . .
H45C H 0.828047 0.122455 0.691499 0.076 Uiso 1 1 calc R U . . .
C3 C 0.92200(19) 0.4735(2) 0.70232(15) 0.0392(8) Uani 1 1 d . . . . .
H3 H 0.925482 0.489214 0.735888 0.047 Uiso 1 1 calc R U . . .
C50 C 0.7160(2) 0.4464(3) 0.72672(14) 0.0471(10) Uani 1 1 d . . . . .
H50 H 0.695924 0.448267 0.689842 0.056 Uiso 1 1 calc R U . . .
C36 C 0.5916(2) 0.1693(3) 0.71912(14) 0.0438(9) Uani 1 1 d . . . . .
H36A H 0.589227 0.222087 0.731529 0.066 Uiso 1 1 calc R U . . .
H36B H 0.641389 0.152743 0.725325 0.066 Uiso 1 1 calc R U . . .
H36C H 0.565229 0.134451 0.736466 0.066 Uiso 1 1 calc R U . . .
C34 C 0.5605(2) 0.0819(2) 0.64593(15) 0.0427(9) Uani 1 1 d . . . . .
H34A H 0.537578 0.048744 0.666509 0.064 Uiso 1 1 calc R U . . .
H34B H 0.609986 0.065504 0.649363 0.064 Uiso 1 1 calc R U . . .
H34C H 0.534994 0.077783 0.610872 0.064 Uiso 1 1 calc R U . . .
C5 C 0.93940(19) 0.4030(2) 0.63685(15) 0.0389(8) Uani 1 1 d . . . . .
H5 H 0.956971 0.365749 0.617279 0.047 Uiso 1 1 calc R U . . .
C2 C 0.88081(19) 0.5073(2) 0.66168(16) 0.0408(8) Uani 1 1 d . . . . .
H2 H 0.853129 0.552697 0.661495 0.049 Uiso 1 1 calc R U . . .
C52 C 0.6556(2) 0.4256(3) 0.7516(2) 0.0681(14) Uani 1 1 d . . . . .
H52A H 0.673785 0.423637 0.787867 0.102 Uiso 1 1 calc R U . . .
H52B H 0.636253 0.374925 0.739549 0.102 Uiso 1 1 calc R U . . .
H52C H 0.618068 0.464660 0.743289 0.102 Uiso 1 1 calc R U . . .
C51 C 0.7451(3) 0.5260(3) 0.7431(2) 0.0624(13) Uani 1 1 d . . . . .
H51A H 0.707155 0.564456 0.733675 0.094 Uiso 1 1 calc R U . . .
H51B H 0.783891 0.538416 0.726791 0.094 Uiso 1 1 calc R U . . .
H51C H 0.763192 0.526567 0.779426 0.094 Uiso 1 1 calc R U . . .
C24 C 0.4531(3) 0.5323(3) 0.4102(2) 0.0423(14) Uani 0.736(8) 1 d D . P A 1
H24A H 0.423907 0.568732 0.386898 0.063 Uiso 0.736(8) 1 calc R U P A 1
H24B H 0.451166 0.545703 0.444462 0.063 Uiso 0.736(8) 1 calc R U P A 1
H24C H 0.434759 0.479728 0.402618 0.063 Uiso 0.736(8) 1 calc R U P A 1
C22 C 0.5530(4) 0.6214(3) 0.4084(3) 0.055(2) Uani 0.736(8) 1 d D . P A 1
H22A H 0.601553 0.626655 0.403650 0.082 Uiso 0.736(8) 1 calc R U P A 1
H22B H 0.550936 0.641259 0.441420 0.082 Uiso 0.736(8) 1 calc R U P A 1
H22C H 0.520215 0.650863 0.382557 0.082 Uiso 0.736(8) 1 calc R U P A 1
C23 C 0.5339(4) 0.5063(4) 0.35355(18) 0.0483(17) Uani 0.736(8) 1 d D . P A 1
H23A H 0.507118 0.541257 0.327985 0.072 Uiso 0.736(8) 1 calc R U P A 1
H23B H 0.512630 0.454667 0.348971 0.072 Uiso 0.736(8) 1 calc R U P A 1
H23C H 0.583436 0.503618 0.350498 0.072 Uiso 0.736(8) 1 calc R U P A 1
C24A C 0.4665(8) 0.4950(8) 0.3749(7) 0.052(5) Uani 0.264(8) 1 d D . P A 2
H24D H 0.439140 0.530358 0.349847 0.078 Uiso 0.264(8) 1 calc R U P A 2
H24E H 0.436840 0.477958 0.397406 0.078 Uiso 0.264(8) 1 calc R U P A 2
H24F H 0.481363 0.450075 0.358144 0.078 Uiso 0.264(8) 1 calc R U P A 2
C22A C 0.5122(8) 0.6087(8) 0.4273(5) 0.038(4) Uani 0.264(8) 1 d D . P A 2
H22D H 0.555559 0.636513 0.443462 0.056 Uiso 0.264(8) 1 calc R U P A 2
H22E H 0.484807 0.596093 0.452169 0.056 Uiso 0.264(8) 1 calc R U P A 2
H22F H 0.483370 0.641254 0.401163 0.056 Uiso 0.264(8) 1 calc R U P A 2
C23A C 0.5770(8) 0.5569(11) 0.3661(5) 0.046(5) Uani 0.264(8) 1 d D . P A 2
H23D H 0.594947 0.509260 0.354086 0.069 Uiso 0.264(8) 1 calc R U P A 2
H23E H 0.617251 0.589539 0.382215 0.069 Uiso 0.264(8) 1 calc R U P A 2
H23F H 0.547415 0.584771 0.337853 0.069 Uiso 0.264(8) 1 calc R U P A 2
H1 H 0.898(3) 0.487(3) 0.5898(18) 0.060(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 O1 2.1782(19) . ?
Ga1 N2 1.915(3) . ?
Ga1 N1 1.923(2) . ?
Ga1 C1 2.020(4) . ?
O1 C39 1.405(3) . ?
O1 C40 1.404(3) . ?
N2 C38 1.400(4) . ?
N2 C41 1.442(4) . ?
N1 C18 1.396(3) . ?
N1 C6 1.438(4) . ?
C30 C31 1.395(4) . ?
C30 C39 1.384(4) . ?
C30 C27 1.532(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.401(4) . ?
C20 C19 1.399(4) . ?
C20 C25 1.406(4) . ?
C20 C21 1.534(4) . ?
C38 C39 1.377(4) . ?
C38 C37 1.408(4) . ?
C26 C40 1.375(4) . ?
C26 C27 1.546(4) . ?
C26 C25 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.397(4) . ?
C40 C18 1.388(4) . ?
C6 C7 1.408(4) . ?
C6 C14 1.413(4) . ?
C27 C29 1.526(4) . ?
C27 C28 1.540(4) . ?
C32 C37 1.397(4) . ?
C32 C33 1.540(4) . ?
C41 C42 1.410(5) . ?
C41 C49 1.401(5) . ?
C25 H25 0.9500 . ?
C42 C43 1.513(5) . ?
C42 C46 1.395(5) . ?
C8 H8 1.0000 . ?
C8 C7 1.521(4) . ?
C8 C10 1.530(4) . ?
C8 C9 1.534(5) . ?
C37 H37 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C21 C24 1.559(6) . ?
C21 C22 1.525(6) . ?
C21 C23 1.509(6) . ?
C21 C24A 1.514(12) . ?
C21 C22A 1.483(12) . ?
C21 C23A 1.564(12) . ?
C7 C11 1.401(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(4) . ?
C13 C12 1.376(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C14 C15 1.521(4) . ?
C43 H43 1.0000 . ?
C43 C44 1.530(5) . ?
C43 C45 1.530(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.373(5) . ?
C15 H15 1.0000 . ?
C15 C16 1.532(5) . ?
C15 C17 1.527(5) . ?
C33 C35 1.524(5) . ?
C33 C36 1.518(5) . ?
C33 C34 1.552(5) . ?
C49 C48 1.400(5) . ?
C49 C50 1.522(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C47 1.375(5) . ?
C48 H48 0.9500 . ?
C48 C47 1.379(6) . ?
C11 H11 0.9500 . ?
C47 H47 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C1 C5 1.453(5) . ?
C1 C2 1.464(6) . ?
C1 H1 0.96(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.430(5) . ?
C4 C5 1.349(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.348(5) . ?
C50 H50 1.0000 . ?
C50 C52 1.522(7) . ?
C50 C51 1.516(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ga1 O1 78.19(9) . . ?
N2 Ga1 N1 135.55(10) . . ?
N2 Ga1 C1 119.24(14) . . ?
N1 Ga1 O1 78.50(9) . . ?
N1 Ga1 C1 102.15(13) . . ?
C1 Ga1 O1 142.31(13) . . ?
C39 O1 Ga1 110.68(16) . . ?
C40 O1 Ga1 110.96(16) . . ?
C40 O1 C39 111.1(2) . . ?
C38 N2 Ga1 118.2(2) . . ?
C38 N2 C41 115.4(2) . . ?
C41 N2 Ga1 126.03(19) . . ?
C18 N1 Ga1 118.52(18) . . ?
C18 N1 C6 117.1(2) . . ?
C6 N1 Ga1 121.84(18) . . ?
C31 C30 C27 126.7(2) . . ?
C39 C30 C31 116.4(3) . . ?
C39 C30 C27 116.8(2) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C19 C20 C25 119.2(3) . . ?
C19 C20 C21 120.8(3) . . ?
C25 C20 C21 120.0(3) . . ?
N2 C38 C37 126.8(3) . . ?
C39 C38 N2 117.2(3) . . ?
C39 C38 C37 116.0(3) . . ?
C40 C26 C27 117.1(2) . . ?
C40 C26 C25 116.5(2) . . ?
C25 C26 C27 126.3(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C30 C39 O1 119.9(2) . . ?
C38 C39 O1 114.1(2) . . ?
C38 C39 C30 125.8(3) . . ?
C26 C40 O1 119.7(2) . . ?
C26 C40 C18 125.7(3) . . ?
C18 C40 O1 114.3(2) . . ?
N1 C18 C19 127.1(3) . . ?
C40 C18 N1 117.1(2) . . ?
C40 C18 C19 115.8(2) . . ?
C7 C6 N1 120.2(3) . . ?
C7 C6 C14 120.1(3) . . ?
C14 C6 N1 119.7(3) . . ?
C30 C27 C26 106.1(2) . . ?
C30 C27 C28 108.6(2) . . ?
C29 C27 C30 112.4(2) . . ?
C29 C27 C26 112.2(2) . . ?
C29 C27 C28 109.0(2) . . ?
C28 C27 C26 108.5(2) . . ?
C31 C32 C33 119.1(3) . . ?
C37 C32 C31 119.6(3) . . ?
C37 C32 C33 121.3(3) . . ?
C42 C41 N2 119.5(3) . . ?
C49 C41 N2 119.4(3) . . ?
C49 C41 C42 121.1(3) . . ?
C20 C25 H25 119.5 . . ?
C26 C25 C20 120.9(3) . . ?
C26 C25 H25 119.5 . . ?
C41 C42 C43 121.7(3) . . ?
C46 C42 C41 117.9(3) . . ?
C46 C42 C43 120.4(3) . . ?
C7 C8 H8 108.0 . . ?
C7 C8 C10 110.2(3) . . ?
C7 C8 C9 113.1(3) . . ?
C10 C8 H8 108.0 . . ?
C10 C8 C9 109.5(3) . . ?
C9 C8 H8 108.0 . . ?
C38 C37 H37 119.5 . . ?
C32 C37 C38 121.0(3) . . ?
C32 C37 H37 119.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C21 C24 109.2(3) . . ?
C20 C21 C23A 107.0(5) . . ?
C22 C21 C20 113.1(3) . . ?
C22 C21 C24 107.0(4) . . ?
C23 C21 C20 110.1(3) . . ?
C23 C21 C24 108.1(4) . . ?
C23 C21 C22 109.3(4) . . ?
C24A C21 C20 113.8(5) . . ?
C24A C21 C23A 105.4(11) . . ?
C22A C21 C20 109.7(6) . . ?
C22A C21 C24A 111.5(9) . . ?
C22A C21 C23A 109.1(10) . . ?
C6 C7 C8 122.0(3) . . ?
C11 C7 C6 118.6(3) . . ?
C11 C7 C8 119.2(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C14 C15 123.1(3) . . ?
C13 C14 C6 118.7(3) . . ?
C13 C14 C15 118.2(3) . . ?
C42 C43 H43 107.2 . . ?
C42 C43 C44 114.2(3) . . ?
C42 C43 C45 113.4(3) . . ?
C44 C43 H43 107.2 . . ?
C44 C43 C45 107.4(3) . . ?
C45 C43 H43 107.2 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C14 C15 H15 107.8 . . ?
C14 C15 C16 111.2(3) . . ?
C14 C15 C17 111.9(3) . . ?
C16 C15 H15 107.8 . . ?
C17 C15 H15 107.8 . . ?
C17 C15 C16 110.2(3) . . ?
C32 C33 C34 109.2(3) . . ?
C35 C33 C32 110.5(3) . . ?
C35 C33 C34 107.8(3) . . ?
C36 C33 C32 112.7(3) . . ?
C36 C33 C35 108.8(3) . . ?
C36 C33 C34 107.7(3) . . ?
C41 C49 C50 122.3(3) . . ?
C48 C49 C41 118.3(3) . . ?
C48 C49 C50 119.5(3) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C42 C46 H46 119.2 . . ?
C47 C46 C42 121.6(3) . . ?
C47 C46 H46 119.2 . . ?
C49 C48 H48 119.4 . . ?
C47 C48 C49 121.1(3) . . ?
C47 C48 H48 119.4 . . ?
C7 C11 H11 119.4 . . ?
C12 C11 C7 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C46 C47 C48 119.9(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Ga1 C1 H1 112(3) . . ?
C5 C1 Ga1 115.3(3) . . ?
C5 C1 C2 105.0(3) . . ?
C5 C1 H1 109(3) . . ?
C2 C1 Ga1 95.7(2) . . ?
C2 C1 H1 120(3) . . ?
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 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C4 H4 125.5 . . ?
C5 C4 H4 125.5 . . ?
C5 C4 C3 108.9(3) . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C4 C3 H3 125.4 . . ?
C2 C3 C4 109.3(4) . . ?
C2 C3 H3 125.4 . . ?
C49 C50 H50 107.7 . . ?
C49 C50 C52 110.9(4) . . ?
C52 C50 H50 107.7 . . ?
C51 C50 C49 112.0(4) . . ?
C51 C50 H50 107.7 . . ?
C51 C50 C52 110.6(4) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C1 C5 H5 125.7 . . ?
C4 C5 C1 108.5(4) . . ?
C4 C5 H5 125.7 . . ?
C1 C2 H2 126.0 . . ?
C3 C2 C1 108.0(3) . . ?
C3 C2 H2 126.0 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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 . . ?
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 . . ?
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 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ga1 O1 C39 C30 166.5(2) . . . . ?
Ga1 O1 C39 C38 -8.7(3) . . . . ?
Ga1 O1 C40 C26 -167.2(2) . . . . ?
Ga1 O1 C40 C18 7.2(3) . . . . ?
Ga1 N2 C38 C39 10.6(3) . . . . ?
Ga1 N2 C38 C37 -169.2(2) . . . . ?
Ga1 N2 C41 C42 -91.1(3) . . . . ?
Ga1 N2 C41 C49 91.1(3) . . . . ?
Ga1 N1 C18 C19 174.4(2) . . . . ?
Ga1 N1 C18 C40 -3.9(3) . . . . ?
Ga1 N1 C6 C7 -85.1(3) . . . . ?
Ga1 N1 C6 C14 93.9(3) . . . . ?
Ga1 C1 C5 C4 -100.3(3) . . . . ?
Ga1 C1 C2 C3 113.0(3) . . . . ?
O1 C40 C18 N1 -2.8(4) . . . . ?
O1 C40 C18 C19 178.6(2) . . . . ?
N2 C38 C39 O1 0.0(4) . . . . ?
N2 C38 C39 C30 -174.9(3) . . . . ?
N2 C38 C37 C32 177.9(3) . . . . ?
N2 C41 C42 C43 -0.4(4) . . . . ?
N2 C41 C42 C46 -179.9(3) . . . . ?
N2 C41 C49 C48 -178.5(3) . . . . ?
N2 C41 C49 C50 2.5(5) . . . . ?
N1 C6 C7 C8 -2.4(4) . . . . ?
N1 C6 C7 C11 -179.3(3) . . . . ?
N1 C6 C14 C13 178.8(3) . . . . ?
N1 C6 C14 C15 -2.0(4) . . . . ?
C30 C31 C32 C37 2.6(4) . . . . ?
C30 C31 C32 C33 -177.9(3) . . . . ?
C31 C30 C39 O1 -178.6(2) . . . . ?
C31 C30 C39 C38 -4.0(4) . . . . ?
C31 C30 C27 C26 139.3(3) . . . . ?
C31 C30 C27 C29 16.4(4) . . . . ?
C31 C30 C27 C28 -104.2(3) . . . . ?
C31 C32 C37 C38 -1.6(4) . . . . ?
C31 C32 C33 C35 -58.7(4) . . . . ?
C31 C32 C33 C36 179.4(3) . . . . ?
C31 C32 C33 C34 59.8(4) . . . . ?
C20 C19 C18 N1 -175.1(3) . . . . ?
C20 C19 C18 C40 3.3(4) . . . . ?
C38 N2 C41 C42 81.5(4) . . . . ?
C38 N2 C41 C49 -96.4(3) . . . . ?
C26 C40 C18 N1 171.2(3) . . . . ?
C26 C40 C18 C19 -7.3(4) . . . . ?
C19 C20 C25 C26 -3.2(4) . . . . ?
C19 C20 C21 C24 -124.0(4) . . . . ?
C19 C20 C21 C22 -5.1(5) . . . . ?
C19 C20 C21 C23 117.5(4) . . . . ?
C19 C20 C21 C24A -175.1(9) . . . . ?
C19 C20 C21 C22A -49.4(8) . . . . ?
C19 C20 C21 C23A 68.9(9) . . . . ?
C39 O1 C40 C26 -43.6(3) . . . . ?
C39 O1 C40 C18 130.8(2) . . . . ?
C39 C30 C31 C32 0.1(4) . . . . ?
C39 C30 C27 C26 -39.6(3) . . . . ?
C39 C30 C27 C29 -162.5(2) . . . . ?
C39 C30 C27 C28 76.9(3) . . . . ?
C39 C38 C37 C32 -1.8(4) . . . . ?
C40 O1 C39 C30 42.8(3) . . . . ?
C40 O1 C39 C38 -132.4(2) . . . . ?
C40 C26 C27 C30 38.9(3) . . . . ?
C40 C26 C27 C29 161.9(3) . . . . ?
C40 C26 C27 C28 -77.6(3) . . . . ?
C40 C26 C25 C20 -0.3(4) . . . . ?
C18 N1 C6 C7 113.4(3) . . . . ?
C18 N1 C6 C14 -67.6(3) . . . . ?
C6 N1 C18 C19 -23.5(4) . . . . ?
C6 N1 C18 C40 158.2(3) . . . . ?
C6 C7 C11 C12 -0.1(4) . . . . ?
C6 C14 C15 C16 -121.3(3) . . . . ?
C6 C14 C15 C17 114.9(3) . . . . ?
C27 C30 C31 C32 -178.9(3) . . . . ?
C27 C30 C39 O1 0.4(4) . . . . ?
C27 C30 C39 C38 175.1(3) . . . . ?
C27 C26 C40 O1 1.4(4) . . . . ?
C27 C26 C40 C18 -172.3(3) . . . . ?
C27 C26 C25 C20 177.8(3) . . . . ?
C41 N2 C38 C39 -162.6(3) . . . . ?
C41 N2 C38 C37 17.7(4) . . . . ?
C41 C42 C43 C44 140.8(3) . . . . ?
C41 C42 C43 C45 -95.8(4) . . . . ?
C41 C42 C46 C47 -1.0(5) . . . . ?
C41 C49 C48 C47 -2.1(5) . . . . ?
C41 C49 C50 C52 116.1(4) . . . . ?
C41 C49 C50 C51 -119.7(4) . . . . ?
C25 C20 C19 C18 1.6(4) . . . . ?
C25 C20 C21 C24 55.2(4) . . . . ?
C25 C20 C21 C22 174.1(4) . . . . ?
C25 C20 C21 C23 -63.3(5) . . . . ?
C25 C20 C21 C24A 4.0(10) . . . . ?
C25 C20 C21 C22A 129.8(8) . . . . ?
C25 C20 C21 C23A -112.0(8) . . . . ?
C25 C26 C40 O1 179.6(2) . . . . ?
C25 C26 C40 C18 5.9(4) . . . . ?
C25 C26 C27 C30 -139.1(3) . . . . ?
C25 C26 C27 C29 -16.1(4) . . . . ?
C25 C26 C27 C28 104.4(3) . . . . ?
C42 C41 C49 C48 3.7(5) . . . . ?
C42 C41 C49 C50 -175.3(3) . . . . ?
C42 C46 C47 C48 2.5(5) . . . . ?
C8 C7 C11 C12 -177.2(3) . . . . ?
C37 C38 C39 O1 179.7(2) . . . . ?
C37 C38 C39 C30 4.8(4) . . . . ?
C37 C32 C33 C35 120.9(3) . . . . ?
C37 C32 C33 C36 -1.1(4) . . . . ?
C37 C32 C33 C34 -120.7(3) . . . . ?
C21 C20 C19 C18 -179.2(3) . . . . ?
C21 C20 C25 C26 177.6(3) . . . . ?
C7 C6 C14 C13 -2.2(4) . . . . ?
C7 C6 C14 C15 176.9(3) . . . . ?
C13 C14 C15 C16 57.8(4) . . . . ?
C13 C14 C15 C17 -66.0(4) . . . . ?
C13 C12 C11 C7 -0.9(5) . . . . ?
C14 C6 C7 C8 178.6(3) . . . . ?
C14 C6 C7 C11 1.7(4) . . . . ?
C14 C13 C12 C11 0.4(5) . . . . ?
C43 C42 C46 C47 179.4(3) . . . . ?
C12 C13 C14 C6 1.2(5) . . . . ?
C12 C13 C14 C15 -178.0(3) . . . . ?
C33 C32 C37 C38 178.8(3) . . . . ?
C49 C41 C42 C43 177.4(3) . . . . ?
C49 C41 C42 C46 -2.1(5) . . . . ?
C49 C48 C47 C46 -0.9(6) . . . . ?
C10 C8 C7 C6 -90.2(3) . . . . ?
C10 C8 C7 C11 86.7(3) . . . . ?
C46 C42 C43 C44 -39.7(4) . . . . ?
C46 C42 C43 C45 83.8(4) . . . . ?
C48 C49 C50 C52 -62.8(5) . . . . ?
C48 C49 C50 C51 61.3(5) . . . . ?
C9 C8 C7 C6 146.8(3) . . . . ?
C9 C8 C7 C11 -36.3(4) . . . . ?
C4 C3 C2 C1 4.7(4) . . . . ?
C3 C4 C5 C1 -0.9(4) . . . . ?
C50 C49 C48 C47 176.8(4) . . . . ?
C5 C1 C2 C3 -5.1(4) . . . . ?
C5 C4 C3 C2 -2.5(4) . . . . ?
C2 C1 C5 C4 3.6(4) . . . . ?

_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 1.195
_oxdiff_exptl_absorpt_empirical_full_min 0.745
# start Validation Reply Form
_vrf_PLAT910_187ccaec23_2077cut  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         17 Note  
RESPONSE: reflections obscured by beam stop, when beam stop mask adjusted
these reflections integrate poorly  
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_018cclw23_auto
_database_code_depnum_ccdc_archive 'CCDC 2346891'
loop_
_audit_author_name
_audit_author_address
'Josef Boronski'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2024-04-09 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_audit_creation_date             2024-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H84 Al N5 O, C6 H14'
_chemical_formula_sum            'C63 H98 Al N5 O'
_chemical_formula_weight         968.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H98 Al1 N5 O1'
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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.87645(13)
_cell_length_b                   21.59607(19)
_cell_length_c                   20.08526(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.7343(8)
_cell_angle_gamma                90
_cell_volume                     5871.03(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27270
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      76.1430
_cell_measurement_theta_min      3.0190
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            76946
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.347
_diffrn_reflns_theta_min         3.046
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  35.00   1.00    3.50    --  -42.66  19.00-180.00   26
  2  ω    -37.00  16.00   1.00    3.50    --  -42.66  57.00 -30.00   53
  3  ω    -30.00  27.00   1.00    3.50    --  -42.66  57.00-120.00   57
  4  ω     -4.00  34.00   1.00    3.50    --  -42.66  19.00 -60.00   38
  5  ω      0.00  31.00   1.00    3.50    --  -42.66  19.00-150.00   31
  6  ω     87.00 126.00   1.00    3.50    --   42.66 178.00 -30.00   39
  7  ω     38.00  98.00   1.00   14.00    --  111.00 -95.00 -90.00   60
  8  ω    104.00 165.00   1.00   14.00    --  111.00  77.00 -30.00   61
  9  ω    115.00 156.00   1.00   14.00    --  111.00  45.00 -90.00   41
 10  ω    123.00 149.00   1.00   14.00    --  111.00  30.00 120.00   26
 11  ω    152.00 178.00   1.00   14.00    --  111.00  30.00 120.00   26
 12  ω     43.00  95.00   1.00   14.00    --  111.00-125.00-150.00   52
 13  ω     40.00  65.00   1.00   14.00    --  111.00 -45.00-120.00   25
 14  ω     45.00  70.00   1.00   14.00    --  111.00 -45.00   0.00   25
 15  ω     98.00 139.00   1.00   14.00    --  111.00 125.00 150.00   41
 16  ω     33.00  96.00   1.00   14.00    --  111.00 -95.00   0.00   63
 17  ω     41.00  67.00   1.00   14.00    --  111.00 -45.00  60.00   26
 18  ω    147.00 173.00   1.00   14.00    --  111.00 125.00 150.00   26
 19  ω     51.00 105.00   1.00   14.00    --  111.00-125.00-180.00   54
 20  ω    109.00 175.00   1.00   14.00    --  111.00  77.00-150.00   66
 21  ω     78.00 110.00   1.00   14.00    --  111.00-125.00-120.00   32
 22  ω     48.00  73.00   1.00   14.00    --  111.00-125.00   0.00   25
 23  ω     86.00 111.00   1.00   14.00    --  111.00-125.00   0.00   25
 24  ω     40.00 107.00   1.00   14.00    --  111.00-101.00-111.89   67
 25  ω    -19.00  30.00   1.00    3.50    --  -42.66  38.00 150.00   49
 26  ω   -109.00 -71.00   1.00    3.50    --  -42.66 -57.00  30.00   38
 27  ω    -39.00   9.00   1.00    3.50    --  -42.66  57.00  90.00   48
 28  ω     90.00 125.00   1.00    3.50    --   42.66 178.00-180.00   35
 29  ω     85.00 111.00   1.00    3.50    --   42.66 178.00  60.00   26
 30  ω     62.00 112.00   1.00   14.00    --  111.00-125.00 120.00   50
 31  ω     74.00 105.00   1.00   14.00    --  111.00-125.00  90.00   31
 32  ω     46.00  71.00   1.00   14.00    --  111.00 -45.00 150.00   25
 33  ω    103.00 152.00   1.00   14.00    --  111.00  77.00 120.00   49
 34  ω     66.00 110.00   1.00   14.00    --  111.00-118.00-149.00   44
 35  ω     62.00 111.00   1.00   14.00    --  111.00-125.00  60.00   49
 36  ω    110.00 147.00   1.00   14.00    --  111.00  77.00-120.00   37
 37  ω     59.00 106.00   1.00   14.00    --  111.00 -95.00 120.00   47
 38  ω    102.00 135.00   1.00   14.00    --  111.00 125.00 -30.00   33
 39  ω     76.00 102.00   1.00   14.00    --  111.00 -95.00 -30.00   26
 40  ω    153.00 178.00   1.00   14.00    --  111.00  45.00  30.00   25
 41  ω     30.00  73.00   1.00   14.00    --  111.00 -95.00 -30.00   43
 42  ω    112.00 158.00   1.00   14.00    --  111.00  77.00 -90.00   46
 43  ω    148.00 174.00   1.00   14.00    --  111.00 125.00 -30.00   26
 44  ω     90.00 148.00   1.00   14.00    --  111.00  45.00  30.00   58
 45  ω    104.00 130.00   1.00   14.00    --  111.00 125.00-150.00   26
 46  ω    145.00 173.00   1.00   14.00    --  111.00 125.00-150.00   28
 47  ω     40.00  65.00   1.00   14.00    --  111.00 -45.00-180.00   25
 48  ω     90.00 147.00   1.00   14.00    --  111.00  45.00-180.00   57
 49  ω    106.00 132.00   1.00   14.00    --  111.00  45.00  60.00   26
 50  ω    144.00 169.00   1.00   14.00    --  111.00  45.00  60.00   25
 51  ω     81.00 107.00   1.00   14.00    --  111.00-108.00 -41.23   26
 52  ω     51.00  90.00   1.00   14.00    --  111.00 -61.00  90.00   39
 53  ω     87.00 112.00   1.00   14.00    --  111.00-125.00-180.00   25
 54  ω     53.00  79.00   1.00   14.00    --  111.00-108.00 -41.23   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0969973000
_diffrn_orient_matrix_UB_12      -0.0205006000
_diffrn_orient_matrix_UB_13      0.0187701000
_diffrn_orient_matrix_UB_21      0.0216533000
_diffrn_orient_matrix_UB_22      -0.0676381000
_diffrn_orient_matrix_UB_23      -0.0160831000
_diffrn_orient_matrix_UB_31      0.0553839000
_diffrn_orient_matrix_UB_32      -0.0093478000
_diffrn_orient_matrix_UB_33      0.0746431000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10123
_reflns_number_total             12218
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         12218
_refine_ls_number_restraints     374
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.017
_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)+(0.1035P)²+2.6302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C60A-C61A \\sim C60B-C61B
 with sigma of 0.02
 C5-C7A \\sim C5-C6B
 with sigma of 0.02
 C58A-C59A \\sim C58A-C59B
 with sigma of 0.02
 C60A-C58A \\sim C60B-C58A
 with sigma of 0.04
 C60A-C59A \\sim C60B-C59B
 with sigma of 0.02
 C61A-C62A \\sim C61B-C62B
 with sigma of 0.02
 C60A-C62A \\sim C60B-C62B
 with sigma of 0.04
 C61A-C59A \\sim C61B-C59B
 with sigma of 0.04
 C5-C6A \\sim C5-C7B
 with sigma of 0.02
 C15-C17A \\sim C15-C17B
 with sigma of 0.02
 C15-C18A \\sim C15-C18B
 with sigma of 0.02
 C15-C16A \\sim C15-C16B
 with sigma of 0.02
 C27-C29A \\sim C27-C29B
 with sigma of 0.02
 C27-C30A \\sim C27-C30B
 with sigma of 0.02
 C27-C28A \\sim C27-C28B
 with sigma of 0.02
 C63A-C62A \\sim C62B-C63B
 with sigma of 0.02
 C54-C55A \\sim C54-C55B
 with sigma of 0.02
 C55A-C56A \\sim C55B-C56B
 with sigma of 0.02
 C55A-C57A \\sim C55B-C57B
 with sigma of 0.02
 C54-C56A \\sim C54-C56B
 with sigma of 0.04
 C54-C57A \\sim C54-C57B
 with sigma of 0.04
 C56A-C57A \\sim C56B-C57B
 with sigma of 0.04
3. Rigid bond restraints
 C6B, C5, C7B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30B, C27, C28B, C29B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C28A, C29A, C30A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6A, C5, C7A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C56A, C55A, C57A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C35, C39, C40, C41, C42, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55A, C57A, C56A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C56B, C55B, C57B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C28B \\sim C28A \\sim C27 \\sim C29A \\sim C29B \\sim C30B \\sim C30A: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C56B \\sim C56A \\sim C55B \\sim C55A \\sim C57B \\sim C57A: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C30B) \\sim Ueq, Uanis(C28B) \\sim Ueq, Uanis(C29B) \\sim Ueq: with sigma
of 0.015 and sigma for terminal atoms of 0.03
Uanis(C63A) = Uanis(C63B)
Uanis(C63B) = Uanis(C63A)
Uanis(C6) = Uanis(C58A)
Uanis(C58A) = Uanis(C6)
5. Rigid body (RIGU) restrains
 C60A, C61A, C59A, C62A, C58A, C63A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6B, C5, C7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59B, C63A, C62B, C61B, C60B, C58A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C16B, C17B, C18B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16A, C17A, C15, C18A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28B, C27, C30B, C29B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28A, C29A, C27, C30A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7A, C5, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56A, C55A, C57A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C39, C40, C41, C42, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55A, C56A, C57A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56B, C55B, C57B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C60B)=Sof(H60C)=Sof(H60D)=Sof(C61B)=Sof(H61C)=Sof(H61D)=Sof(C59B)=
 Sof(H59C)=Sof(H59D)=Sof(C62B)=Sof(H62C)=Sof(H62D)=Sof(C63B)=Sof(H63D)=
 Sof(H63E)=Sof(H63F)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(1)
 Sof(C60A)=Sof(H60A)=Sof(H60B)=Sof(C61A)=Sof(H61A)=Sof(H61B)=Sof(C62A)=
 Sof(H62A)=Sof(H62B)=Sof(C63A)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C58A)=
 Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59A)=Sof(H59A)=Sof(H59B)=FVAR(1)
 Sof(H5B)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=
 Sof(H6BC)=1-FVAR(2)
 Sof(H5A)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=FVAR(2)
 Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C17B)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(3)
 Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18A)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C16A)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(3)
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30B)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(4)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30A)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(4)
 Sof(C56B)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C55B)=Sof(H55B)=Sof(C57B)=
 Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(5)
 Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C57A)=
 Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(5)
7.a Ternary CH refined with riding coordinates:
 C48(H48), C2(H2), C5(H5A), C5(H5B), C55A(H55A), C36(H36), C43(H43), C8(H8),
 C55B(H55B)
7.b Secondary CH2 refined with riding coordinates:
 C60A(H60A,H60B), C61A(H61A,H61B), C62A(H62A,H62B), C59A(H59A,H59B), C60B(H60C,
 H60D), C61B(H61C,H61D), C59B(H59C,H59D), C62B(H62C,H62D)
7.c Aromatic/amide H refined with riding coordinates:
 C31(H31), N3(H3), C25(H25), C19(H19), C13(H13), C51(H51), C40(H40), C52(H52),
 C53(H53), C39(H39), C41(H41)
7.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C),
 C29A(H29A,H29B,H29C), C50(H50A,H50B,H50C), C17A(H17A,H17B,H17C), C49(H49A,H49B,
 H49C), C9(H9A,H9B,H9C), C56A(H56A,H56B,H56C), C18A(H18A,H18B,H18C), C30A(H30A,
 H30B,H30C), C16A(H16A,H16B,H16C), C28A(H28A,H28B,H28C), C37(H37A,H37B,H37C),
 C44(H44A,H44B,H44C), C10(H10A,H10B,H10C), C57A(H57A,H57B,H57C), C7A(H7AA,H7AB,
 H7AC), C45(H45A,H45B,H45C), C38(H38A,H38B,H38C), C6A(H6AA,H6AB,H6AC),
 C63A(H63A,H63B,H63C), C58A(H58A,H58B,H58C), C7B(H7BA,H7BB,H7BC), C6B(H6BA,H6BB,
 H6BC), C18B(H18D,H18E,H18F), C17B(H17D,H17E,H17F), C16B(H16D,H16E,H16F),
 C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C63B(H63D,
 H63E,H63F), C6(H6A,H6B,H6C), C56B(H56D,H56E,H56F), C57B(H57D,H57E,H57F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.78185(4) 0.47248(2) 0.26023(2) 0.03035(13) Uani 1 1 d . . . . .
O1 O 0.65110(8) 0.45412(5) 0.19634(6) 0.0299(2) Uani 1 1 d . . . . .
N5 N 0.71419(10) 0.43450(7) 0.32301(7) 0.0312(3) Uani 1 1 d . . . . .
N4 N 0.82823(10) 0.43636(7) 0.18606(7) 0.0307(3) Uani 1 1 d . . . . .
N2 N 0.77204(12) 0.56123(7) 0.25597(8) 0.0390(3) Uani 1 1 d . . . . .
N1 N 0.89537(12) 0.51109(8) 0.31960(9) 0.0450(4) Uani 1 1 d . . . . .
C11 C 0.58083(12) 0.42642(8) 0.22737(8) 0.0302(3) Uani 1 1 d . . . . .
C33 C 0.65836(12) 0.42457(8) 0.13541(8) 0.0304(3) Uani 1 1 d . . . . .
C32 C 0.75607(12) 0.41718(8) 0.13030(8) 0.0299(3) Uani 1 1 d . . . . .
C24 C 0.57555(12) 0.40270(8) 0.09142(8) 0.0327(3) Uani 1 1 d . . . . .
C31 C 0.76815(13) 0.38954(8) 0.06953(9) 0.0342(3) Uani 1 1 d . . . . .
H31 H 0.832623 0.385582 0.061146 0.041 Uiso 1 1 calc R U . . .
C12 C 0.61586(12) 0.41809(8) 0.29726(8) 0.0309(3) Uani 1 1 d . . . . .
C26 C 0.68699(13) 0.36765(9) 0.02098(9) 0.0362(4) Uani 1 1 d . . . . .
N3 N 0.91249(15) 0.61895(9) 0.32733(10) 0.0549(4) Uani 1 1 d . . . . .
H3 H 0.958245 0.612004 0.364514 0.066 Uiso 1 1 calc R U . . .
C34 C 0.74668(12) 0.42460(8) 0.39549(8) 0.0332(3) Uani 1 1 d . U . . .
C46 C 0.92680(12) 0.43430(8) 0.17411(8) 0.0322(3) Uani 1 1 d . . . . .
C25 C 0.59149(13) 0.37329(9) 0.03253(9) 0.0368(4) Uani 1 1 d . . . . .
H25 H 0.536932 0.357032 0.000138 0.044 Uiso 1 1 calc R U . . .
C21 C 0.47501(12) 0.41230(9) 0.11046(9) 0.0354(4) Uani 1 1 d . . . . .
C20 C 0.49265(12) 0.40548(8) 0.18856(8) 0.0327(3) Uani 1 1 d . . . . .
C19 C 0.42780(12) 0.37905(9) 0.22499(9) 0.0361(4) Uani 1 1 d . . . . .
H19 H 0.364933 0.364694 0.201133 0.043 Uiso 1 1 calc R U . . .
C14 C 0.45453(13) 0.37353(9) 0.29632(9) 0.0369(4) Uani 1 1 d . . . . .
C13 C 0.54819(13) 0.39235(9) 0.33164(9) 0.0358(4) Uani 1 1 d . . . . .
H13 H 0.566187 0.387581 0.379814 0.043 Uiso 1 1 calc R U . . .
C47 C 0.96170(14) 0.48475(9) 0.14113(9) 0.0385(4) Uani 1 1 d . . . . .
C1 C 0.85957(15) 0.56902(9) 0.30051(10) 0.0416(4) Uani 1 1 d . . . . .
C27 C 0.70395(15) 0.33298(10) -0.04259(9) 0.0435(4) Uani 1 1 d D U . . .
C22 C 0.39813(14) 0.36590(11) 0.07379(9) 0.0443(4) Uani 1 1 d . . . . .
H22A H 0.387771 0.371843 0.024350 0.066 Uiso 1 1 calc R U . . .
H22B H 0.335681 0.372457 0.087942 0.066 Uiso 1 1 calc R U . . .
H22C H 0.421682 0.323677 0.085587 0.066 Uiso 1 1 calc R U . . .
C51 C 1.05567(15) 0.48149(10) 0.12730(11) 0.0480(5) Uani 1 1 d . . . . .
H51 H 1.079379 0.515319 0.105249 0.058 Uiso 1 1 calc R U . . .
C35 C 0.78935(15) 0.36780(10) 0.42046(10) 0.0437(4) Uani 1 1 d . U . . .
C15 C 0.38024(14) 0.34670(11) 0.33549(10) 0.0460(5) Uani 1 1 d D . . . .
C54 C 0.98678(14) 0.38182(10) 0.19140(10) 0.0417(4) Uani 1 1 d D . . . .
C48 C 0.89999(16) 0.54170(10) 0.11874(11) 0.0470(5) Uani 1 1 d . . . . .
H48 H 0.840458 0.539141 0.139026 0.056 Uiso 1 1 calc R U . . .
C23 C 0.43843(15) 0.47850(10) 0.09043(10) 0.0446(4) Uani 1 1 d . . . . .
H23A H 0.488414 0.508402 0.112614 0.067 Uiso 1 1 calc R U . . .
H23B H 0.376635 0.485948 0.105156 0.067 Uiso 1 1 calc R U . . .
H23C H 0.426968 0.483260 0.040782 0.067 Uiso 1 1 calc R U . . .
C2 C 0.70002(15) 0.60870(9) 0.22680(10) 0.0433(4) Uani 1 1 d . . . . .
H2 H 0.728751 0.650227 0.241668 0.052 Uiso 1 1 calc R U . . .
C42 C 0.73203(16) 0.47074(10) 0.44143(9) 0.0441(4) Uani 1 1 d . U . . .
C5 C 0.99443(15) 0.50183(11) 0.36209(11) 0.0479(5) Uani 1 1 d D U . . .
H5A H 1.007079 0.533273 0.399556 0.057 Uiso 0.731(6) 1 calc R U P A 1
H5B H 1.040745 0.535429 0.355020 0.057 Uiso 0.269(6) 1 calc R U P A 2
C40 C 0.80191(18) 0.40332(12) 0.53583(10) 0.0551(5) Uani 1 1 d . U . . .
H40 H 0.820591 0.396051 0.583592 0.066 Uiso 1 1 calc R U . . .
C52 C 1.11460(15) 0.43051(12) 0.14483(12) 0.0531(5) Uani 1 1 d . . . . .
H52 H 1.178594 0.429156 0.135200 0.064 Uiso 1 1 calc R U . . .
C53 C 1.08034(15) 0.38126(11) 0.17652(11) 0.0512(5) Uani 1 1 d . . . . .
H53 H 1.121448 0.346008 0.188553 0.061 Uiso 1 1 calc R U . . .
C3 C 0.60415(17) 0.60119(11) 0.25139(12) 0.0517(5) Uani 1 1 d . . . . .
H3A H 0.578175 0.559276 0.240843 0.078 Uiso 1 1 calc R U . . .
H3B H 0.555585 0.631521 0.228313 0.078 Uiso 1 1 calc R U . . .
H3C H 0.617127 0.607947 0.300820 0.078 Uiso 1 1 calc R U . . .
C39 C 0.81656(18) 0.35866(12) 0.49100(11) 0.0556(5) Uani 1 1 d . U . . .
H39 H 0.845918 0.320481 0.508145 0.067 Uiso 1 1 calc R U . . .
C41 C 0.75988(19) 0.45902(11) 0.51149(10) 0.0533(5) Uani 1 1 d . U . . .
H41 H 0.749678 0.489950 0.542856 0.064 Uiso 1 1 calc R U . . .
C4 C 0.67756(17) 0.60606(11) 0.14873(11) 0.0518(5) Uani 1 1 d . . . . .
H4A H 0.736475 0.618252 0.132545 0.078 Uiso 1 1 calc R U . . .
H4B H 0.623217 0.634462 0.130111 0.078 Uiso 1 1 calc R U . . .
H4C H 0.658618 0.563782 0.133551 0.078 Uiso 1 1 calc R U . . .
C29A C 0.6243(9) 0.3469(5) -0.1064(6) 0.051(2) Uani 0.63(2) 1 d D U P B 1
H29A H 0.559401 0.335863 -0.098236 0.076 Uiso 0.63(2) 1 calc R U P B 1
H29B H 0.637007 0.322592 -0.144811 0.076 Uiso 0.63(2) 1 calc R U P B 1
H29C H 0.625429 0.391093 -0.117202 0.076 Uiso 0.63(2) 1 calc R U P B 1
C55A C 0.9595(11) 0.3267(6) 0.2312(7) 0.047(2) Uani 0.50(4) 1 d D U P C 1
H55A H 0.917348 0.343282 0.261525 0.056 Uiso 0.50(4) 1 calc R U P C 1
C50 C 0.9541(2) 0.60142(11) 0.14438(15) 0.0652(6) Uani 1 1 d . . . . .
H50A H 1.007592 0.608332 0.120468 0.098 Uiso 1 1 calc R U . . .
H50B H 0.981858 0.598097 0.193534 0.098 Uiso 1 1 calc R U . . .
H50C H 0.907752 0.636231 0.135628 0.098 Uiso 1 1 calc R U . . .
C36 C 0.8055(3) 0.31589(12) 0.37343(13) 0.0719(8) Uani 1 1 d . . . . .
H36 H 0.814064 0.335092 0.329802 0.086 Uiso 1 1 calc R U . . .
C43 C 0.6848(3) 0.53186(12) 0.41796(12) 0.0699(8) Uani 1 1 d . . . . .
H43 H 0.677299 0.534128 0.367339 0.084 Uiso 1 1 calc R U . . .
C17A C 0.3299(3) 0.28976(16) 0.3016(2) 0.0495(8) Uani 0.777(5) 1 d D . P D 1
H17A H 0.279902 0.275915 0.326016 0.074 Uiso 0.777(5) 1 calc R U P D 1
H17B H 0.378826 0.256885 0.302536 0.074 Uiso 0.777(5) 1 calc R U P D 1
H17C H 0.298011 0.299323 0.254167 0.074 Uiso 0.777(5) 1 calc R U P D 1
C49 C 0.8635(2) 0.54406(13) 0.04119(14) 0.0702(7) Uani 1 1 d . . . . .
H49A H 0.823348 0.581335 0.028538 0.105 Uiso 1 1 calc R U . . .
H49B H 0.823413 0.507279 0.025723 0.105 Uiso 1 1 calc R U . . .
H49C H 0.920278 0.545076 0.019598 0.105 Uiso 1 1 calc R U . . .
C9 C 1.0087(2) 0.70749(14) 0.30861(17) 0.0736(7) Uani 1 1 d . . . . .
H9A H 1.044774 0.706864 0.356406 0.110 Uiso 1 1 calc R U . . .
H9B H 1.004998 0.750102 0.291454 0.110 Uiso 1 1 calc R U . . .
H9C H 1.043247 0.681579 0.281286 0.110 Uiso 1 1 calc R U . . .
C8 C 0.90453(19) 0.68249(11) 0.30348(14) 0.0597(6) Uani 1 1 d . . . . .
H8 H 0.868140 0.683302 0.254613 0.072 Uiso 1 1 calc R U . . .
C56A C 1.0462(10) 0.2945(8) 0.2772(8) 0.056(2) Uani 0.50(4) 1 d D U P C 1
H56A H 1.088324 0.325357 0.305416 0.084 Uiso 0.50(4) 1 calc R U P C 1
H56B H 1.084573 0.272303 0.249275 0.084 Uiso 0.50(4) 1 calc R U P C 1
H56C H 1.021762 0.265050 0.306762 0.084 Uiso 0.50(4) 1 calc R U P C 1
C18A C 0.2994(2) 0.39765(14) 0.33672(16) 0.0505(8) Uani 0.777(5) 1 d D . P D 1
H18A H 0.263158 0.406226 0.289976 0.076 Uiso 0.777(5) 1 calc R U P D 1
H18B H 0.331364 0.435673 0.357226 0.076 Uiso 0.777(5) 1 calc R U P D 1
H18C H 0.253268 0.382735 0.363742 0.076 Uiso 0.777(5) 1 calc R U P D 1
C30A C 0.6941(5) 0.2616(2) -0.0304(3) 0.0506(14) Uani 0.63(2) 1 d D U P B 1
H30A H 0.746608 0.248417 0.008003 0.076 Uiso 0.63(2) 1 calc R U P B 1
H30B H 0.700001 0.238945 -0.071608 0.076 Uiso 0.63(2) 1 calc R U P B 1
H30C H 0.629601 0.253045 -0.020137 0.076 Uiso 0.63(2) 1 calc R U P B 1
C16A C 0.4264(2) 0.33250(17) 0.41018(14) 0.0543(9) Uani 0.777(5) 1 d D . P D 1
H16A H 0.375215 0.317596 0.432912 0.081 Uiso 0.777(5) 1 calc R U P D 1
H16B H 0.456414 0.370209 0.432872 0.081 Uiso 0.777(5) 1 calc R U P D 1
H16C H 0.477313 0.300588 0.412680 0.081 Uiso 0.777(5) 1 calc R U P D 1
C28A C 0.8054(5) 0.3438(5) -0.0571(5) 0.0600(18) Uani 0.63(2) 1 d D U P B 1
H28A H 0.817288 0.388428 -0.059353 0.090 Uiso 0.63(2) 1 calc R U P B 1
H28B H 0.808601 0.324610 -0.100747 0.090 Uiso 0.63(2) 1 calc R U P B 1
H28C H 0.855849 0.325441 -0.020519 0.090 Uiso 0.63(2) 1 calc R U P B 1
C37 C 0.8976(3) 0.27783(14) 0.4020(2) 0.0911(11) Uani 1 1 d . . . . .
H37A H 0.954909 0.305398 0.413980 0.137 Uiso 1 1 calc R U . . .
H37B H 0.908175 0.247973 0.367567 0.137 Uiso 1 1 calc R U . . .
H37C H 0.889034 0.255619 0.442847 0.137 Uiso 1 1 calc R U . . .
C44 C 0.7475(4) 0.58700(13) 0.44921(17) 0.0995(14) Uani 1 1 d . . . . .
H44A H 0.714554 0.625532 0.431081 0.149 Uiso 1 1 calc R U . . .
H44B H 0.812435 0.584682 0.437714 0.149 Uiso 1 1 calc R U . . .
H44C H 0.755649 0.586209 0.498933 0.149 Uiso 1 1 calc R U . . .
C10 C 0.8509(3) 0.72241(15) 0.34465(19) 0.0824(9) Uani 1 1 d . . . . .
H10A H 0.785951 0.704393 0.344179 0.124 Uiso 1 1 calc R U . . .
H10B H 0.842485 0.764069 0.324861 0.124 Uiso 1 1 calc R U . . .
H10C H 0.889288 0.724847 0.391782 0.124 Uiso 1 1 calc R U . . .
C57A C 0.8965(14) 0.2813(8) 0.1835(9) 0.075(4) Uani 0.50(4) 1 d D U P C 1
H57A H 0.877328 0.247164 0.209993 0.112 Uiso 0.50(4) 1 calc R U P C 1
H57B H 0.934137 0.264962 0.151439 0.112 Uiso 0.50(4) 1 calc R U P C 1
H57C H 0.837121 0.302336 0.158096 0.112 Uiso 0.50(4) 1 calc R U P C 1
C7A C 1.0725(2) 0.50895(15) 0.31814(14) 0.0477(8) Uani 0.731(6) 1 d D U P A 1
H7AA H 1.062314 0.476772 0.282874 0.072 Uiso 0.731(6) 1 calc R U P A 1
H7AB H 1.138870 0.504739 0.347283 0.072 Uiso 0.731(6) 1 calc R U P A 1
H7AC H 1.065879 0.549842 0.296453 0.072 Uiso 0.731(6) 1 calc R U P A 1
C45 C 0.5821(3) 0.53639(18) 0.43276(18) 0.0978(12) Uani 1 1 d . . . . .
H45A H 0.586827 0.532366 0.481985 0.147 Uiso 1 1 calc R U . . .
H45B H 0.540356 0.503143 0.408723 0.147 Uiso 1 1 calc R U . . .
H45C H 0.552833 0.576584 0.417116 0.147 Uiso 1 1 calc R U . . .
C60A C 0.6716(3) 0.2959(3) 0.6255(2) 0.0637(12) Uani 0.742(6) 1 d D . P E 1
H60A H 0.664253 0.261967 0.657103 0.076 Uiso 0.742(6) 1 calc R U P E 1
H60B H 0.741596 0.296902 0.621883 0.076 Uiso 0.742(6) 1 calc R U P E 1
C38 C 0.7169(3) 0.27244(16) 0.3562(2) 0.1072(15) Uani 1 1 d . . . . .
H38A H 0.706442 0.253033 0.398128 0.161 Uiso 1 1 calc R U . . .
H38B H 0.729498 0.240320 0.324696 0.161 Uiso 1 1 calc R U . . .
H38C H 0.657957 0.296032 0.334678 0.161 Uiso 1 1 calc R U . . .
C61A C 0.6468(3) 0.3566(2) 0.6553(3) 0.0637(11) Uani 0.742(6) 1 d D . P E 1
H61A H 0.647710 0.389981 0.621654 0.076 Uiso 0.742(6) 1 calc R U P E 1
H61B H 0.578855 0.354074 0.663044 0.076 Uiso 0.742(6) 1 calc R U P E 1
C6A C 1.0054(3) 0.4377(2) 0.3926(3) 0.0661(10) Uani 0.731(6) 1 d D U P A 1
H6AA H 0.961875 0.433368 0.424722 0.099 Uiso 0.731(6) 1 calc R U P A 1
H6AB H 1.074057 0.431124 0.416755 0.099 Uiso 0.731(6) 1 calc R U P A 1
H6AC H 0.987218 0.406886 0.356152 0.099 Uiso 0.731(6) 1 calc R U P A 1
C62A C 0.7163(3) 0.3736(2) 0.7214(3) 0.0715(11) Uani 0.742(6) 1 d D . P E 1
H62A H 0.714736 0.340603 0.755357 0.086 Uiso 0.742(6) 1 calc R U P E 1
H62B H 0.784386 0.375783 0.713893 0.086 Uiso 0.742(6) 1 calc R U P E 1
C63A C 0.6908(8) 0.4343(3) 0.7495(4) 0.0965(16) Uani 0.742(6) 1 d D . P E 1
H63A H 0.690008 0.466910 0.715412 0.145 Uiso 0.742(6) 1 calc R U P E 1
H63B H 0.740352 0.444284 0.790944 0.145 Uiso 0.742(6) 1 calc R U P E 1
H63C H 0.625561 0.431354 0.760376 0.145 Uiso 0.742(6) 1 calc R U P E 1
C58A C 0.6299(9) 0.2197(4) 0.5261(3) 0.1040(18) Uani 0.742(6) 1 d . . P E 1
H58A H 0.583479 0.212654 0.482349 0.156 Uiso 0.742(6) 1 calc R U P E 1
H58B H 0.623093 0.186480 0.557978 0.156 Uiso 0.742(6) 1 calc R U P E 1
H58C H 0.697555 0.220100 0.519080 0.156 Uiso 0.742(6) 1 calc R U P E 1
C59A C 0.6073(3) 0.2819(2) 0.5555(2) 0.0747(12) Uani 0.742(6) 1 d D . P E 1
H59A H 0.616218 0.315200 0.523584 0.090 Uiso 0.742(6) 1 calc R U P E 1
H59B H 0.537125 0.282257 0.558850 0.090 Uiso 0.742(6) 1 calc R U P E 1
C60B C 0.6400(13) 0.3216(9) 0.6200(8) 0.085(4) Uani 0.258(6) 1 d D . P E 2
H60C H 0.633463 0.350615 0.581144 0.102 Uiso 0.258(6) 1 calc R U P E 2
H60D H 0.572619 0.310375 0.624620 0.102 Uiso 0.258(6) 1 calc R U P E 2
C61B C 0.6927(13) 0.3542(7) 0.6845(9) 0.091(4) Uani 0.258(6) 1 d D . P E 2
H61C H 0.689093 0.327804 0.724118 0.109 Uiso 0.258(6) 1 calc R U P E 2
H61D H 0.763354 0.358650 0.683281 0.109 Uiso 0.258(6) 1 calc R U P E 2
C59B C 0.6926(15) 0.2631(8) 0.6040(9) 0.103(5) Uani 0.258(6) 1 d D . P E 2
H59C H 0.757939 0.273814 0.595059 0.124 Uiso 0.258(6) 1 calc R U P E 2
H59D H 0.702636 0.234189 0.643149 0.124 Uiso 0.258(6) 1 calc R U P E 2
C62B C 0.6529(12) 0.4165(8) 0.6952(8) 0.103(5) Uani 0.258(6) 1 d D . P E 2
H62C H 0.652029 0.441372 0.653673 0.124 Uiso 0.258(6) 1 calc R U P E 2
H62D H 0.583347 0.411131 0.698786 0.124 Uiso 0.258(6) 1 calc R U P E 2
C7B C 0.9747(7) 0.5036(6) 0.4362(5) 0.073(3) Uani 0.269(6) 1 d D U P A 2
H7BA H 0.947212 0.543945 0.444279 0.109 Uiso 0.269(6) 1 calc R U P A 2
H7BB H 1.036972 0.496939 0.469577 0.109 Uiso 0.269(6) 1 calc R U P A 2
H7BC H 0.927744 0.470854 0.440949 0.109 Uiso 0.269(6) 1 calc R U P A 2
C6B C 1.0346(12) 0.4409(7) 0.3543(9) 0.105(6) Uani 0.269(6) 1 d D U P A 2
H6BA H 1.000854 0.410050 0.376770 0.157 Uiso 0.269(6) 1 calc R U P A 2
H6BB H 1.105412 0.440581 0.375193 0.157 Uiso 0.269(6) 1 calc R U P A 2
H6BC H 1.024608 0.430968 0.305646 0.157 Uiso 0.269(6) 1 calc R U P A 2
C18B C 0.3741(11) 0.3812(7) 0.3928(7) 0.081(5) Uani 0.223(5) 1 d D . P D 2
H18D H 0.349592 0.422807 0.378716 0.121 Uiso 0.223(5) 1 calc R U P D 2
H18E H 0.439720 0.384273 0.423148 0.121 Uiso 0.223(5) 1 calc R U P D 2
H18F H 0.328665 0.360874 0.416942 0.121 Uiso 0.223(5) 1 calc R U P D 2
C17B C 0.2945(14) 0.3170(13) 0.2906(8) 0.105(8) Uani 0.223(5) 1 d D . P D 2
H17D H 0.317447 0.286625 0.261309 0.157 Uiso 0.223(5) 1 calc R U P D 2
H17E H 0.254277 0.348500 0.262181 0.157 Uiso 0.223(5) 1 calc R U P D 2
H17F H 0.254639 0.296020 0.318489 0.157 Uiso 0.223(5) 1 calc R U P D 2
C16B C 0.4419(10) 0.2810(6) 0.3683(8) 0.079(4) Uani 0.223(5) 1 d D . P D 2
H16D H 0.401124 0.257422 0.393484 0.119 Uiso 0.223(5) 1 calc R U P D 2
H16E H 0.504338 0.292359 0.399229 0.119 Uiso 0.223(5) 1 calc R U P D 2
H16F H 0.455378 0.255576 0.330981 0.119 Uiso 0.223(5) 1 calc R U P D 2
C28B C 0.7867(11) 0.3707(12) -0.0691(8) 0.076(4) Uani 0.37(2) 1 d D U P B 2
H28D H 0.763442 0.413020 -0.080738 0.113 Uiso 0.37(2) 1 calc R U P B 2
H28E H 0.800143 0.350352 -0.109736 0.113 Uiso 0.37(2) 1 calc R U P B 2
H28F H 0.847295 0.371935 -0.033272 0.113 Uiso 0.37(2) 1 calc R U P B 2
C29B C 0.6131(16) 0.3424(11) -0.1006(10) 0.062(4) Uani 0.37(2) 1 d D U P B 2
H29D H 0.557764 0.318157 -0.091282 0.092 Uiso 0.37(2) 1 calc R U P B 2
H29E H 0.628002 0.328615 -0.143685 0.092 Uiso 0.37(2) 1 calc R U P B 2
H29F H 0.595253 0.386348 -0.103861 0.092 Uiso 0.37(2) 1 calc R U P B 2
C30B C 0.738(2) 0.2703(8) -0.0204(8) 0.102(5) Uani 0.37(2) 1 d D U P B 2
H30D H 0.800820 0.272890 0.013174 0.153 Uiso 0.37(2) 1 calc R U P B 2
H30E H 0.746894 0.246169 -0.059864 0.153 Uiso 0.37(2) 1 calc R U P B 2
H30F H 0.688530 0.250041 0.000416 0.153 Uiso 0.37(2) 1 calc R U P B 2
C63B C 0.704(3) 0.4533(11) 0.7548(13) 0.0965(16) Uani 0.258(6) 1 d D . P E 2
H63D H 0.703026 0.430571 0.796886 0.145 Uiso 0.258(6) 1 calc R U P E 2
H63E H 0.670113 0.493079 0.755276 0.145 Uiso 0.258(6) 1 calc R U P E 2
H63F H 0.772521 0.460621 0.751690 0.145 Uiso 0.258(6) 1 calc R U P E 2
C6 C 0.631(3) 0.2346(13) 0.5441(11) 0.1040(18) Uani 0.258(6) 1 d . . P E 2
H6A H 0.626153 0.262162 0.504775 0.156 Uiso 0.258(6) 1 calc R U P E 2
H6B H 0.564881 0.227150 0.552245 0.156 Uiso 0.258(6) 1 calc R U P E 2
H6C H 0.660388 0.195112 0.534862 0.156 Uiso 0.258(6) 1 calc R U P E 2
C56B C 1.022(2) 0.2911(9) 0.2716(10) 0.082(5) Uani 0.50(4) 1 d D U P C 2
H56D H 1.044276 0.319559 0.309882 0.124 Uiso 0.50(4) 1 calc R U P C 2
H56E H 1.078118 0.279038 0.252345 0.124 Uiso 0.50(4) 1 calc R U P C 2
H56F H 0.993135 0.254071 0.287859 0.124 Uiso 0.50(4) 1 calc R U P C 2
C55B C 0.9446(15) 0.3228(5) 0.2172(11) 0.061(3) Uani 0.50(4) 1 d D U P C 2
H55B H 0.886735 0.334145 0.236875 0.073 Uiso 0.50(4) 1 calc R U P C 2
C57B C 0.9123(10) 0.2747(6) 0.1612(12) 0.075(3) Uani 0.50(4) 1 d D U P C 2
H57D H 0.891668 0.236798 0.181120 0.112 Uiso 0.50(4) 1 calc R U P C 2
H57E H 0.967643 0.265265 0.139866 0.112 Uiso 0.50(4) 1 calc R U P C 2
H57F H 0.856888 0.290967 0.126764 0.112 Uiso 0.50(4) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 2.0174(12) . ?
Al1 N5 1.9147(14) . ?
Al1 N4 1.9144(14) . ?
Al1 N2 1.9221(16) . ?
Al1 N1 1.9416(17) . ?
Al1 C1 2.404(2) . ?
O1 C11 1.4017(19) . ?
O1 C33 1.4033(19) . ?
N5 C12 1.394(2) . ?
N5 C34 1.442(2) . ?
N4 C32 1.391(2) . ?
N4 C46 1.441(2) . ?
N2 C1 1.351(3) . ?
N2 C2 1.461(3) . ?
N1 C1 1.369(3) . ?
N1 C5 1.463(3) . ?
C11 C12 1.392(2) . ?
C11 C20 1.374(2) . ?
C33 C32 1.391(2) . ?
C33 C24 1.370(2) . ?
C32 C31 1.402(2) . ?
C24 C25 1.402(2) . ?
C24 C21 1.540(2) . ?
C31 H31 0.9500 . ?
C31 C26 1.400(2) . ?
C12 C13 1.398(2) . ?
C26 C25 1.400(2) . ?
C26 C27 1.542(2) . ?
N3 H3 0.8800 . ?
N3 C1 1.348(3) . ?
N3 C8 1.450(3) . ?
C34 C35 1.406(3) . ?
C34 C42 1.403(3) . ?
C46 C47 1.415(3) . ?
C46 C54 1.404(3) . ?
C25 H25 0.9500 . ?
C21 C20 1.540(2) . ?
C21 C22 1.529(3) . ?
C21 C23 1.541(3) . ?
C20 C19 1.400(2) . ?
C19 H19 0.9500 . ?
C19 C14 1.404(2) . ?
C14 C13 1.397(2) . ?
C14 C15 1.541(2) . ?
C13 H13 0.9500 . ?
C47 C51 1.394(3) . ?
C47 C48 1.509(3) . ?
C27 C29A 1.527(7) . ?
C27 C30A 1.571(5) . ?
C27 C28A 1.517(6) . ?
C27 C28B 1.592(11) . ?
C27 C29B 1.530(12) . ?
C27 C30B 1.470(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C51 H51 0.9500 . ?
C51 C52 1.370(3) . ?
C35 C39 1.398(3) . ?
C35 C36 1.514(3) . ?
C15 C17A 1.501(4) . ?
C15 C18A 1.576(4) . ?
C15 C16A 1.527(3) . ?
C15 C18B 1.389(11) . ?
C15 C17B 1.472(13) . ?
C15 C16B 1.712(12) . ?
C54 C53 1.395(3) . ?
C54 C55A 1.527(9) . ?
C54 C55B 1.540(10) . ?
C48 H48 1.0000 . ?
C48 C50 1.524(3) . ?
C48 C49 1.529(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C2 H2 1.0000 . ?
C2 C3 1.527(3) . ?
C2 C4 1.531(3) . ?
C42 C41 1.398(3) . ?
C42 C43 1.502(3) . ?
C5 H5A 1.0000 . ?
C5 H5B 1.0000 . ?
C5 C7A 1.549(4) . ?
C5 C6A 1.509(5) . ?
C5 C7B 1.572(9) . ?
C5 C6B 1.450(12) . ?
C40 H40 0.9500 . ?
C40 C39 1.365(4) . ?
C40 C41 1.379(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.377(3) . ?
C53 H53 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C39 H39 0.9500 . ?
C41 H41 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C55A H55A 1.0000 . ?
C55A C56A 1.515(10) . ?
C55A C57A 1.507(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.522(4) . ?
C36 C38 1.524(5) . ?
C43 H43 1.0000 . ?
C43 C44 1.525(5) . ?
C43 C45 1.523(5) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C8 1.525(4) . ?
C8 H8 1.0000 . ?
C8 C10 1.501(4) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C60A C61A 1.512(7) . ?
C60A C59A 1.520(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
C61A C62A 1.504(6) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C62A C63A 1.500(9) . ?
C63A H63A 0.9800 . ?
C63A H63B 0.9800 . ?
C63A H63C 0.9800 . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
C58A C59A 1.527(8) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C60B C61B 1.514(15) . ?
C60B C59B 1.527(16) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C61B C62B 1.487(16) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C59B C6 1.45(3) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C62B C63B 1.481(18) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C63B H63D 0.9800 . ?
C63B H63E 0.9800 . ?
C63B H63F 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C56B C55B 1.516(11) . ?
C55B H55B 1.0000 . ?
C55B C57B 1.524(11) . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C1 131.18(6) . . ?
N5 Al1 O1 80.32(5) . . ?
N5 Al1 N2 114.61(7) . . ?
N5 Al1 N1 103.23(7) . . ?
N5 Al1 C1 113.50(6) . . ?
N4 Al1 O1 80.46(5) . . ?
N4 Al1 N5 129.46(6) . . ?
N4 Al1 N2 113.85(7) . . ?
N4 Al1 N1 106.65(7) . . ?
N4 Al1 C1 114.36(6) . . ?
N2 Al1 O1 97.05(6) . . ?
N2 Al1 N1 68.85(7) . . ?
N2 Al1 C1 34.14(7) . . ?
N1 Al1 O1 165.75(7) . . ?
N1 Al1 C1 34.71(7) . . ?
C11 O1 Al1 114.67(9) . . ?
C11 O1 C33 112.61(12) . . ?
C33 O1 Al1 114.63(10) . . ?
C12 N5 Al1 116.52(11) . . ?
C12 N5 C34 113.54(13) . . ?
C34 N5 Al1 129.70(11) . . ?
C32 N4 Al1 116.25(11) . . ?
C32 N4 C46 113.46(13) . . ?
C46 N4 Al1 129.54(11) . . ?
C1 N2 Al1 92.87(12) . . ?
C1 N2 C2 127.87(16) . . ?
C2 N2 Al1 138.85(13) . . ?
C1 N1 Al1 91.45(12) . . ?
C1 N1 C5 121.62(16) . . ?
C5 N1 Al1 146.12(15) . . ?
C12 C11 O1 112.39(14) . . ?
C20 C11 O1 120.52(14) . . ?
C20 C11 C12 126.77(15) . . ?
C32 C33 O1 112.03(14) . . ?
C24 C33 O1 120.53(14) . . ?
C24 C33 C32 127.25(15) . . ?
N4 C32 C33 116.53(14) . . ?
N4 C32 C31 128.69(15) . . ?
C33 C32 C31 114.76(15) . . ?
C33 C24 C25 115.74(15) . . ?
C33 C24 C21 118.06(15) . . ?
C25 C24 C21 126.20(15) . . ?
C32 C31 H31 119.4 . . ?
C26 C31 C32 121.22(15) . . ?
C26 C31 H31 119.4 . . ?
N5 C12 C13 128.83(15) . . ?
C11 C12 N5 115.90(14) . . ?
C11 C12 C13 115.24(15) . . ?
C31 C26 C25 120.05(15) . . ?
C31 C26 C27 119.64(16) . . ?
C25 C26 C27 120.14(16) . . ?
C1 N3 H3 115.5 . . ?
C1 N3 C8 129.0(2) . . ?
C8 N3 H3 115.5 . . ?
C35 C34 N5 120.20(16) . . ?
C42 C34 N5 120.03(16) . . ?
C42 C34 C35 119.72(17) . . ?
C47 C46 N4 119.32(16) . . ?
C54 C46 N4 121.10(15) . . ?
C54 C46 C47 119.49(16) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.68(16) . . ?
C26 C25 H25 119.7 . . ?
C24 C21 C20 106.91(13) . . ?
C24 C21 C23 108.94(15) . . ?
C20 C21 C23 108.90(15) . . ?
C22 C21 C24 111.48(15) . . ?
C22 C21 C20 111.42(15) . . ?
C22 C21 C23 109.12(16) . . ?
C11 C20 C21 117.89(15) . . ?
C11 C20 C19 115.60(15) . . ?
C19 C20 C21 126.50(15) . . ?
C20 C19 H19 119.6 . . ?
C20 C19 C14 120.81(16) . . ?
C14 C19 H19 119.6 . . ?
C19 C14 C15 119.80(16) . . ?
C13 C14 C19 120.05(16) . . ?
C13 C14 C15 120.15(16) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.06(16) . . ?
C14 C13 H13 119.5 . . ?
C46 C47 C48 122.47(16) . . ?
C51 C47 C46 119.09(18) . . ?
C51 C47 C48 118.43(17) . . ?
N2 C1 Al1 52.99(10) . . ?
N2 C1 N1 106.82(16) . . ?
N1 C1 Al1 53.84(10) . . ?
N3 C1 Al1 172.97(17) . . ?
N3 C1 N2 134.0(2) . . ?
N3 C1 N1 119.14(19) . . ?
C26 C27 C30A 108.3(3) . . ?
C26 C27 C28B 106.4(7) . . ?
C29A C27 C26 112.7(5) . . ?
C29A C27 C30A 104.6(5) . . ?
C28A C27 C26 113.7(3) . . ?
C28A C27 C29A 109.8(7) . . ?
C28A C27 C30A 107.3(4) . . ?
C29B C27 C26 108.4(9) . . ?
C29B C27 C28B 102.2(12) . . ?
C30B C27 C26 107.0(6) . . ?
C30B C27 C28B 111.5(9) . . ?
C30B C27 C29B 120.5(14) . . ?
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 . . ?
C47 C51 H51 119.3 . . ?
C52 C51 C47 121.40(19) . . ?
C52 C51 H51 119.3 . . ?
C34 C35 C36 122.15(18) . . ?
C39 C35 C34 118.9(2) . . ?
C39 C35 C36 118.9(2) . . ?
C14 C15 C18A 107.73(18) . . ?
C14 C15 C16B 100.1(4) . . ?
C17A C15 C14 111.9(2) . . ?
C17A C15 C18A 108.5(2) . . ?
C17A C15 C16A 109.5(2) . . ?
C16A C15 C14 113.20(17) . . ?
C16A C15 C18A 105.7(2) . . ?
C18B C15 C14 113.0(5) . . ?
C18B C15 C17B 123.5(12) . . ?
C18B C15 C16B 104.0(10) . . ?
C17B C15 C14 113.1(7) . . ?
C17B C15 C16B 98.2(13) . . ?
C46 C54 C55A 123.9(7) . . ?
C46 C54 C55B 120.2(7) . . ?
C53 C54 C46 118.88(19) . . ?
C53 C54 C55A 117.1(7) . . ?
C53 C54 C55B 120.4(7) . . ?
C47 C48 H48 107.4 . . ?
C47 C48 C50 112.6(2) . . ?
C47 C48 C49 111.69(19) . . ?
C50 C48 H48 107.4 . . ?
C50 C48 C49 110.1(2) . . ?
C49 C48 H48 107.4 . . ?
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 . . ?
N2 C2 H2 108.5 . . ?
N2 C2 C3 111.32(16) . . ?
N2 C2 C4 110.58(16) . . ?
C3 C2 H2 108.5 . . ?
C3 C2 C4 109.41(18) . . ?
C4 C2 H2 108.5 . . ?
C34 C42 C43 122.27(17) . . ?
C41 C42 C34 119.0(2) . . ?
C41 C42 C43 118.67(19) . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 111.6 . . ?
N1 C5 C7A 109.85(18) . . ?
N1 C5 C6A 111.1(2) . . ?
N1 C5 C7B 102.2(4) . . ?
C7A C5 H5A 109.4 . . ?
C6A C5 H5A 109.4 . . ?
C6A C5 C7A 107.6(3) . . ?
C7B C5 H5B 111.6 . . ?
C6B C5 N1 113.3(5) . . ?
C6B C5 H5B 111.6 . . ?
C6B C5 C7B 106.0(10) . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.71(19) . . ?
C41 C40 H40 120.1 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.48(18) . . ?
C53 C52 H52 120.3 . . ?
C54 C53 H53 119.2 . . ?
C52 C53 C54 121.7(2) . . ?
C52 C53 H53 119.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C35 C39 H39 119.2 . . ?
C40 C39 C35 121.5(2) . . ?
C40 C39 H39 119.2 . . ?
C42 C41 H41 119.4 . . ?
C40 C41 C42 121.1(2) . . ?
C40 C41 H41 119.4 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C54 C55A H55A 106.6 . . ?
C56A C55A C54 115.0(10) . . ?
C56A C55A H55A 106.6 . . ?
C57A C55A C54 110.5(9) . . ?
C57A C55A H55A 106.6 . . ?
C57A C55A C56A 111.2(10) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C35 C36 H36 107.6 . . ?
C35 C36 C37 113.1(3) . . ?
C35 C36 C38 112.0(2) . . ?
C37 C36 H36 107.6 . . ?
C37 C36 C38 108.7(2) . . ?
C38 C36 H36 107.6 . . ?
C42 C43 H43 107.6 . . ?
C42 C43 C44 112.8(3) . . ?
C42 C43 C45 110.9(3) . . ?
C44 C43 H43 107.6 . . ?
C45 C43 H43 107.6 . . ?
C45 C43 C44 110.0(3) . . ?
C15 C17A H17A 109.5 . . ?
C15 C17A H17B 109.5 . . ?
C15 C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
N3 C8 C9 108.1(2) . . ?
N3 C8 H8 109.0 . . ?
N3 C8 C10 111.9(2) . . ?
C9 C8 H8 109.0 . . ?
C10 C8 C9 109.7(2) . . ?
C10 C8 H8 109.0 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56B 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C15 C18A H18A 109.5 . . ?
C15 C18A H18B 109.5 . . ?
C15 C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C15 C16A H16A 109.5 . . ?
C15 C16A H16B 109.5 . . ?
C15 C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C55A C57A H57A 109.5 . . ?
C55A C57A H57B 109.5 . . ?
C55A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C5 C7A H7AA 109.5 . . ?
C5 C7A H7AB 109.5 . . ?
C5 C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H60A C60A H60B 107.7 . . ?
C61A C60A H60A 108.8 . . ?
C61A C60A H60B 108.8 . . ?
C61A C60A C59A 113.6(4) . . ?
C59A C60A H60A 108.8 . . ?
C59A C60A H60B 108.8 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C60A C61A H61A 108.8 . . ?
C60A C61A H61B 108.8 . . ?
H61A C61A H61B 107.7 . . ?
C62A C61A C60A 113.8(4) . . ?
C62A C61A H61A 108.8 . . ?
C62A C61A H61B 108.8 . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C61A C62A H62A 109.0 . . ?
C61A C62A H62B 109.0 . . ?
H62A C62A H62B 107.8 . . ?
C63A C62A C61A 112.7(5) . . ?
C63A C62A H62A 109.0 . . ?
C63A C62A H62B 109.0 . . ?
C62A C63A H63A 109.5 . . ?
C62A C63A H63B 109.5 . . ?
C62A C63A H63C 109.5 . . ?
H63A C63A H63B 109.5 . . ?
H63A C63A H63C 109.5 . . ?
H63B C63A H63C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C59A C58A H58A 109.5 . . ?
C59A C58A H58B 109.5 . . ?
C59A C58A H58C 109.5 . . ?
C60A C59A C58A 113.8(5) . . ?
C60A C59A H59A 108.8 . . ?
C60A C59A H59B 108.8 . . ?
C58A C59A H59A 108.8 . . ?
C58A C59A H59B 108.8 . . ?
H59A C59A H59B 107.7 . . ?
H60C C60B H60D 107.7 . . ?
C61B C60B H60C 108.8 . . ?
C61B C60B H60D 108.8 . . ?
C61B C60B C59B 113.7(14) . . ?
C59B C60B H60C 108.8 . . ?
C59B C60B H60D 108.8 . . ?
C60B C61B H61C 108.6 . . ?
C60B C61B H61D 108.6 . . ?
H61C C61B H61D 107.5 . . ?
C62B C61B C60B 114.8(15) . . ?
C62B C61B H61C 108.6 . . ?
C62B C61B H61D 108.6 . . ?
C60B C59B H59C 110.2 . . ?
C60B C59B H59D 110.2 . . ?
H59C C59B H59D 108.5 . . ?
C6 C59B C60B 107.8(18) . . ?
C6 C59B H59C 110.2 . . ?
C6 C59B H59D 110.2 . . ?
C61B C62B H62C 107.7 . . ?
C61B C62B H62D 107.7 . . ?
H62C C62B H62D 107.1 . . ?
C63B C62B C61B 118.4(19) . . ?
C63B C62B H62C 107.7 . . ?
C63B C62B H62D 107.7 . . ?
C5 C7B H7BA 109.5 . . ?
C5 C7B H7BB 109.5 . . ?
C5 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C5 C6B H6BA 109.5 . . ?
C5 C6B H6BB 109.5 . . ?
C5 C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C15 C18B H18D 109.5 . . ?
C15 C18B H18E 109.5 . . ?
C15 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C15 C17B H17D 109.5 . . ?
C15 C17B H17E 109.5 . . ?
C15 C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C15 C16B H16D 109.5 . . ?
C15 C16B H16E 109.5 . . ?
C15 C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C62B C63B H63D 109.5 . . ?
C62B C63B H63E 109.5 . . ?
C62B C63B H63F 109.5 . . ?
H63D C63B H63E 109.5 . . ?
H63D C63B H63F 109.5 . . ?
H63E C63B H63F 109.5 . . ?
C59B C6 H6A 109.5 . . ?
C59B C6 H6B 109.5 . . ?
C59B C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H56D C56B H56E 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
C54 C55B H55B 109.1 . . ?
C56B C55B C54 110.8(11) . . ?
C56B C55B H55B 109.1 . . ?
C56B C55B C57B 105.6(10) . . ?
C57B C55B C54 112.8(11) . . ?
C57B C55B H55B 109.1 . . ?
C55B C57B H57D 109.5 . . ?
C55B C57B H57E 109.5 . . ?
C55B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O1 C11 C12 0.99(17) . . . . ?
Al1 O1 C11 C20 -173.00(13) . . . . ?
Al1 O1 C33 C32 -3.36(17) . . . . ?
Al1 O1 C33 C24 171.97(13) . . . . ?
Al1 N5 C12 C11 5.3(2) . . . . ?
Al1 N5 C12 C13 -177.10(15) . . . . ?
Al1 N5 C34 C35 -95.04(19) . . . . ?
Al1 N5 C34 C42 87.6(2) . . . . ?
Al1 N4 C32 C33 -1.93(19) . . . . ?
Al1 N4 C32 C31 179.98(15) . . . . ?
Al1 N4 C46 C47 -85.49(19) . . . . ?
Al1 N4 C46 C54 97.85(19) . . . . ?
Al1 N2 C1 N1 -1.06(15) . . . . ?
Al1 N2 C1 N3 179.5(2) . . . . ?
Al1 N2 C2 C3 56.8(3) . . . . ?
Al1 N2 C2 C4 -65.1(2) . . . . ?
Al1 N1 C1 N2 1.05(15) . . . . ?
Al1 N1 C1 N3 -179.41(17) . . . . ?
Al1 N1 C5 C7A 88.4(3) . . . . ?
Al1 N1 C5 C6A -30.5(4) . . . . ?
Al1 N1 C5 C7B -103.7(5) . . . . ?
Al1 N1 C5 C6B 9.9(11) . . . . ?
O1 C11 C12 N5 -3.9(2) . . . . ?
O1 C11 C12 C13 178.14(14) . . . . ?
O1 C11 C20 C21 1.2(2) . . . . ?
O1 C11 C20 C19 -179.54(15) . . . . ?
O1 C33 C32 N4 3.4(2) . . . . ?
O1 C33 C32 C31 -178.22(14) . . . . ?
O1 C33 C24 C25 -179.21(15) . . . . ?
O1 C33 C24 C21 0.8(2) . . . . ?
N5 C12 C13 C14 -174.12(17) . . . . ?
N5 C34 C35 C39 -177.49(18) . . . . ?
N5 C34 C35 C36 1.6(3) . . . . ?
N5 C34 C42 C41 177.01(18) . . . . ?
N5 C34 C42 C43 -1.3(3) . . . . ?
N4 C32 C31 C26 173.87(17) . . . . ?
N4 C46 C47 C51 -177.52(16) . . . . ?
N4 C46 C47 C48 1.0(3) . . . . ?
N4 C46 C54 C53 177.70(17) . . . . ?
N4 C46 C54 C55A -7.6(7) . . . . ?
N4 C46 C54 C55B 5.9(10) . . . . ?
C11 O1 C33 C32 -136.86(14) . . . . ?
C11 O1 C33 C24 38.5(2) . . . . ?
C11 C12 C13 C14 3.5(3) . . . . ?
C11 C20 C19 C14 -1.6(3) . . . . ?
C33 O1 C11 C12 134.46(14) . . . . ?
C33 O1 C11 C20 -39.5(2) . . . . ?
C33 C32 C31 C26 -4.3(2) . . . . ?
C33 C24 C25 C26 -0.2(3) . . . . ?
C33 C24 C21 C20 -36.0(2) . . . . ?
C33 C24 C21 C22 -158.00(16) . . . . ?
C33 C24 C21 C23 81.53(19) . . . . ?
C32 N4 C46 C47 84.07(19) . . . . ?
C32 N4 C46 C54 -92.59(19) . . . . ?
C32 C33 C24 C25 -4.7(3) . . . . ?
C32 C33 C24 C21 175.35(16) . . . . ?
C32 C31 C26 C25 0.2(3) . . . . ?
C32 C31 C26 C27 -175.26(17) . . . . ?
C24 C33 C32 N4 -171.53(16) . . . . ?
C24 C33 C32 C31 6.8(3) . . . . ?
C24 C21 C20 C11 35.0(2) . . . . ?
C24 C21 C20 C19 -144.19(18) . . . . ?
C31 C26 C25 C24 2.2(3) . . . . ?
C31 C26 C27 C29A -144.2(6) . . . . ?
C31 C26 C27 C30A 100.6(3) . . . . ?
C31 C26 C27 C28A -18.5(5) . . . . ?
C31 C26 C27 C28B -43.2(10) . . . . ?
C31 C26 C27 C29B -152.5(11) . . . . ?
C31 C26 C27 C30B 76.1(15) . . . . ?
C12 N5 C34 C35 90.76(19) . . . . ?
C12 N5 C34 C42 -86.6(2) . . . . ?
C12 C11 C20 C21 -171.85(16) . . . . ?
C12 C11 C20 C19 7.4(3) . . . . ?
C34 N5 C12 C11 -179.67(15) . . . . ?
C34 N5 C12 C13 -2.1(3) . . . . ?
C34 C35 C39 C40 0.5(3) . . . . ?
C34 C35 C36 C37 146.6(2) . . . . ?
C34 C35 C36 C38 -90.1(3) . . . . ?
C34 C42 C41 C40 0.5(3) . . . . ?
C34 C42 C43 C44 -126.7(2) . . . . ?
C34 C42 C43 C45 109.3(2) . . . . ?
C46 N4 C32 C33 -172.96(14) . . . . ?
C46 N4 C32 C31 8.9(2) . . . . ?
C46 C47 C51 C52 0.1(3) . . . . ?
C46 C47 C48 C50 128.2(2) . . . . ?
C46 C47 C48 C49 -107.3(2) . . . . ?
C46 C54 C53 C52 -0.6(3) . . . . ?
C46 C54 C55A C56A -147.4(10) . . . . ?
C46 C54 C55A C57A 85.8(14) . . . . ?
C46 C54 C55B C56B -143.7(10) . . . . ?
C46 C54 C55B C57B 98.0(12) . . . . ?
C25 C24 C21 C20 143.99(18) . . . . ?
C25 C24 C21 C22 22.0(2) . . . . ?
C25 C24 C21 C23 -98.5(2) . . . . ?
C25 C26 C27 C29A 40.4(6) . . . . ?
C25 C26 C27 C30A -74.8(3) . . . . ?
C25 C26 C27 C28A 166.1(5) . . . . ?
C25 C26 C27 C28B 141.3(10) . . . . ?
C25 C26 C27 C29B 32.1(11) . . . . ?
C25 C26 C27 C30B -99.3(15) . . . . ?
C21 C24 C25 C26 179.81(17) . . . . ?
C21 C20 C19 C14 177.54(17) . . . . ?
C20 C11 C12 N5 169.60(16) . . . . ?
C20 C11 C12 C13 -8.3(3) . . . . ?
C20 C19 C14 C13 -2.4(3) . . . . ?
C20 C19 C14 C15 177.53(18) . . . . ?
C19 C14 C13 C12 1.4(3) . . . . ?
C19 C14 C15 C17A 44.9(3) . . . . ?
C19 C14 C15 C18A -74.3(2) . . . . ?
C19 C14 C15 C16A 169.2(2) . . . . ?
C19 C14 C15 C18B -134.0(9) . . . . ?
C19 C14 C15 C17B 12.5(14) . . . . ?
C19 C14 C15 C16B 115.9(6) . . . . ?
C13 C14 C15 C17A -135.2(2) . . . . ?
C13 C14 C15 C18A 105.6(2) . . . . ?
C13 C14 C15 C16A -10.9(3) . . . . ?
C13 C14 C15 C18B 45.9(9) . . . . ?
C13 C14 C15 C17B -167.5(14) . . . . ?
C13 C14 C15 C16B -64.1(6) . . . . ?
C47 C46 C54 C53 1.0(3) . . . . ?
C47 C46 C54 C55A 175.8(7) . . . . ?
C47 C46 C54 C55B -170.7(10) . . . . ?
C47 C51 C52 C53 0.3(3) . . . . ?
C1 N2 C2 C3 -113.7(2) . . . . ?
C1 N2 C2 C4 124.4(2) . . . . ?
C1 N1 C5 C7A -77.6(3) . . . . ?
C1 N1 C5 C6A 163.5(3) . . . . ?
C1 N1 C5 C7B 90.3(5) . . . . ?
C1 N1 C5 C6B -156.2(11) . . . . ?
C1 N3 C8 C9 -136.9(3) . . . . ?
C1 N3 C8 C10 102.2(3) . . . . ?
C27 C26 C25 C24 177.62(17) . . . . ?
C22 C21 C20 C11 157.00(16) . . . . ?
C22 C21 C20 C19 -22.2(3) . . . . ?
C51 C47 C48 C50 -53.3(3) . . . . ?
C51 C47 C48 C49 71.2(3) . . . . ?
C51 C52 C53 C54 0.0(4) . . . . ?
C35 C34 C42 C41 -0.3(3) . . . . ?
C35 C34 C42 C43 -178.7(2) . . . . ?
C15 C14 C13 C12 -178.54(18) . . . . ?
C54 C46 C47 C51 -0.8(3) . . . . ?
C54 C46 C47 C48 177.75(18) . . . . ?
C48 C47 C51 C52 -178.5(2) . . . . ?
C23 C21 C20 C11 -82.58(19) . . . . ?
C23 C21 C20 C19 98.3(2) . . . . ?
C2 N2 C1 Al1 173.8(2) . . . . ?
C2 N2 C1 N1 172.71(17) . . . . ?
C2 N2 C1 N3 -6.7(4) . . . . ?
C42 C34 C35 C39 -0.1(3) . . . . ?
C42 C34 C35 C36 179.0(2) . . . . ?
C5 N1 C1 Al1 172.3(2) . . . . ?
C5 N1 C1 N2 173.31(17) . . . . ?
C5 N1 C1 N3 -7.1(3) . . . . ?
C53 C54 C55A C56A 27.5(14) . . . . ?
C53 C54 C55A C57A -99.4(14) . . . . ?
C53 C54 C55B C56B 44.7(17) . . . . ?
C53 C54 C55B C57B -73.6(16) . . . . ?
C39 C35 C36 C37 -34.3(3) . . . . ?
C39 C35 C36 C38 89.0(3) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C41 C42 C43 C44 54.9(3) . . . . ?
C41 C42 C43 C45 -69.0(3) . . . . ?
C41 C40 C39 C35 -0.4(4) . . . . ?
C55A C54 C53 C52 -175.7(7) . . . . ?
C36 C35 C39 C40 -178.6(2) . . . . ?
C43 C42 C41 C40 178.9(2) . . . . ?
C8 N3 C1 N2 -18.0(4) . . . . ?
C8 N3 C1 N1 162.6(2) . . . . ?
C60A C61A C62A C63A 179.3(4) . . . . ?
C61A C60A C59A C58A -178.2(6) . . . . ?
C59A C60A C61A C62A -174.5(4) . . . . ?
C60B C61B C62B C63B -176.3(18) . . . . ?
C61B C60B C59B C6 176.2(19) . . . . ?
C59B C60B C61B C62B 170.2(16) . . . . ?
C55B C54 C53 C52 171.1(10) . . . . ?


_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 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.743
