#------------------------------------------------------------------------------
#$Date: 2023-03-02 10:43:05 +0200 (Thu, 02 Mar 2023) $
#$Revision: 281243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7712492
loop_
_publ_author_name
'Dissanayake, Deepamali'
'Forsyth, Craig M.'
'Vidovic, Dragoslav'
_publ_section_title
;
 Synthesis, Characterisation and Reactivity studies of Chiral
 β-Diketiminate-like Supported Aluminium Lewis Acid Complexes Towards
 Difficult Diels Alder Cycloadditions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00206C
_journal_year                    2023
_chemical_formula_moiety         'C48 H47 Al Cl2 N2 O, C6 H4 F2'
_chemical_formula_sum            'C54 H51 Al Cl2 F2 N2 O'
_chemical_formula_weight         879.85
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-10-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                113.677(2)
_cell_angle_beta                 95.1890(10)
_cell_angle_gamma                102.2070(10)
_cell_formula_units_Z            1
_cell_length_a                   10.05910(10)
_cell_length_b                   10.2551(2)
_cell_length_c                   12.5367(2)
_cell_measurement_reflns_used    34343
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      79.4260
_cell_measurement_theta_min      3.9140
_cell_volume                     1135.18(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -27.00   0.50    0.15    --  -47.74 -72.00  49.00  184
  2  ω     27.00 120.00   0.50    0.15    --   47.74  72.00 179.00  186
  3  ω    -24.00  68.00   0.50    0.15    --   47.74 -72.00  49.00  184
  4  ω   -163.00 -71.00   0.50    0.60    --  -91.75 -72.00  49.00  184
  5  ω   -112.00 -19.00   0.50    0.60    --  -91.75  72.00 179.00  186
  6  ω     93.00 178.00   0.50    0.60    --  113.25  72.00 179.00  170
  7  ω     42.00 134.00   0.50    0.60    --  113.25 -72.00  49.00  184
  8  ω    -63.00 -32.00   0.50    0.15    --   10.00 164.00 114.36   62
  9  ω     -7.00  23.00   0.50    0.15    --   26.00  99.00 -87.20   60
 10  ω     -3.00  42.00   0.50    0.15    --   26.00  91.00  93.96   90
 11  ω      1.00  27.00   0.50    0.15    --   34.00  98.00-126.58   52
 12  ω     13.00  42.00   0.50    0.15    --   42.00  91.00 -66.43   58
 13  ω     17.00  43.00   0.50    0.15    --   46.00  90.00 176.05   52
 14  ω    -68.00  25.00   0.50    0.15    --  -47.74  72.00 179.00  186
 15  ω   -122.00 -35.00   0.50    0.15    --  -47.74 -19.00   0.00  174
 16  ω   -119.00 -25.00   0.50    0.15    --  -47.74 -77.00  60.00  188
 17  ω   -119.00 -25.00   0.50    0.15    --  -47.74 -77.00 -90.00  188
 18  ω    -86.00 -13.00   0.50    0.15    --  -47.74 125.00 150.00  146
 19  ω   -121.00 -35.00   0.50    0.15    --  -47.74 -38.00 -90.00  172
 20  ω     36.00 121.00   0.50    0.15    --   47.74  38.00  30.00  170
 21  ω     27.00 122.00   0.50    0.15    --   50.00  77.00  45.20  190
 22  ω     29.00 122.00   0.50    0.15    --   50.00  72.00 101.52  186
 23  ω     32.00 126.00   0.50    0.15    --   54.00  76.00 114.00  188
 24  ω     31.00 126.00   0.50    0.15    --   54.00  77.00 133.67  190
 25  ω     37.00 131.00   0.50    0.15    --   58.00  73.00 -43.25  188
 26  ω     35.00 131.00   0.50    0.15    --   58.00  77.00-123.89  192
 27  ω     37.00 131.00   0.50    0.15    --   58.00  73.00  20.97  188
 28  ω    -72.00 -42.00   0.50    0.15    --  -62.00 -71.00-146.02   60
 29  ω     40.00  66.00   0.50    0.15    --   62.00  75.00 -27.33   52
 30  ω     40.00  82.00   0.50    0.15    --   62.00  75.00-178.35   84
 31  ω    -72.00 -46.00   0.50    0.15    --  -66.00 -69.00   2.78   52
 32  ω    -73.00 -48.00   0.50    0.15    --  -66.00 -65.00  30.40   50
 33  ω    -79.00 -47.00   0.50    0.15    --  -66.00 -70.00 -24.95   64
 34  ω    -72.00 -46.00   0.50    0.15    --  -66.00 -70.00-161.00   52
 35  ω    -77.00 -51.00   0.50    0.60    --  -74.00 -76.00 -64.44   52
 36  ω    -79.00 -54.00   0.50    0.60    --  -74.00 -69.00  83.37   50
 37  ω    -79.00 -54.00   0.50    0.60    --  -74.00 -69.00 -45.88   50
 38  ω    -79.00 -53.00   0.50    0.60    --  -74.00 -73.00 -88.52   52
 39  ω    -79.00 -54.00   0.50    0.60    --  -74.00 -71.00-155.83   50
 40  ω    -76.00 -51.00   0.50    0.60    --  -74.00 -76.00-120.67   50
 41  ω   -145.00-114.00   0.50    0.60    --  -74.00 -73.00 -88.52   62
 42  ω    -89.00 -54.00   0.50    0.60    --  -74.00 -72.00 141.80   70
 43  ω    -78.00 -52.00   0.50    0.60    --  -74.00 -75.00  47.16   52
 44  ω    -80.00 -52.00   0.50    0.60    --  -74.00 -75.00   8.44   56
 45  ω    -81.00 -54.00   0.50    0.60    --  -74.00 -71.00  69.11   54
 46  ω    -88.00 -60.00   0.50    0.60    --  -78.00 -66.00-120.93   56
 47  ω    -97.00 -61.00   0.50    0.60    --  -78.00 -65.00 114.16   72
 48  ω    -82.00 -56.00   0.50    0.60    --  -78.00 -74.00 165.00   52
 49  ω    -93.00 -61.00   0.50    0.60    --  -82.00 -72.00  26.35   64
 50  ω   -143.00-117.00   0.50    0.60    --  -82.00 -66.00 169.00   52
 51  ω    -89.00 -63.00   0.50    0.60    --  -82.00 -68.00 101.99   52
 52  ω    -98.00 -64.00   0.50    0.60    --  -82.00 -66.00 169.00   68
 53  ω    -86.00 -60.00   0.50    0.60    --  -82.00 -74.00  77.35   52
 54  ω   -107.00 -63.00   0.50    0.60    --  -82.00 -73.00 148.22   88
 55  ω    -87.00 -61.00   0.50    0.60    --  -82.00 -73.00-161.87   52
 56  ω    -95.00 -69.00   0.50    0.60    --  -90.00 -74.00-165.08   52
 57  ω    -93.00 -67.00   0.50    0.60    --  -90.00 -76.00 -98.30   52
 58  ω   -161.00-129.00   0.50    0.60    --  -90.00 -76.00 -98.30   64
 59  ω    -95.00 -69.00   0.50    0.60    --  -91.75 -77.00-120.00   52
 60  ω    -97.00 -71.00   0.50    0.60    --  -91.75 -77.00-150.00   52
 61  ω   -104.00 -73.00   0.50    0.60    --  -91.75 -66.00  30.38   62
 62  ω    -94.00 -69.00   0.50    0.60    --  -91.75 -77.00 150.00   50
 63  ω   -110.00 -75.00   0.50    0.60    --  -91.75 -68.00 -59.37   70
 64  ω   -158.00-124.00   0.50    0.60    --  -91.75 -77.00 150.00   68
 65  ω    -99.00 -73.00   0.50    0.60    --  -91.75 -66.00 -55.44   52
 66  ω    -96.00 -70.00   0.50    0.60    --  -91.75 -77.00  60.00   52
 67  ω   -114.00 -71.00   0.50    0.60    --  -91.75 -73.00 102.45   86
 68  ω   -163.00-117.00   0.50    0.60    --  -91.75 -66.00 -55.44   92
 69  ω    -97.00 -71.00   0.50    0.60    --  -91.75 -77.00 -30.00   52
 70  ω   -110.00 -75.00   0.50    0.60    --  -91.75 -67.00 155.02   70
 71  ω    -94.00 -69.00   0.50    0.60    --  -91.75 -77.00-180.00   50
 72  ω   -163.00-107.00   0.50    0.60    --  -91.75 -77.00-180.00  112
 73  ω    -96.00 -70.00   0.50    0.60    --  -91.75 -75.00-135.06   52
 74  ω    -95.00 -69.00   0.50    0.60    --  -91.75 -76.00 127.13   52
 75  ω    -99.00 -73.00   0.50    0.60    --  -91.75 -73.00 -21.92   52
 76  ω    -97.00 -72.00   0.50    0.60    --  -91.75 -69.00  67.46   50
 77  ω   -152.00-125.00   0.50    0.60    --  -91.75 -69.00  67.46   54
 78  ω    -95.00 -69.00   0.50    0.60    --  -91.75 -77.00 -69.59   52
 79  ω    -99.00 -70.00   0.50    0.60    --  -91.75 -77.00   0.00   58
 80  ω    -95.00 -69.00   0.50    0.60    --  -91.75 -76.00  15.27   52
 81  ω   -145.00-119.00   0.50    0.60    --  -91.75 -77.00   0.00   52
 82  ω   -160.00-124.00   0.50    0.60    --  -91.75 -75.00-135.06   72
 83  ω     59.00 100.00   0.50    0.60    --  113.25 -94.00  90.00   82
 84  ω    147.00 175.00   0.50    0.60    --  113.25  45.00 120.00   56
 85  ω    108.00 140.00   0.50    0.60    --  113.25  45.00 120.00   64
 86  ω    132.00 167.00   0.50    0.60    --  113.25  77.00  60.00   70
 87  ω     96.00 125.00   0.50    0.60    --  113.25  77.00  60.00   58
 88  ω     91.00 124.00   0.50    0.60    --  113.25  77.00  30.00   66
 89  ω     92.00 119.00   0.50    0.60    --  113.25  77.00   0.00   54
 90  ω     91.00 175.00   0.50    0.60    --  113.25  77.00 -30.00  168
 91  ω     39.00  65.00   0.50    0.60    --  113.25 -30.00 -60.00   52
 92  ω     98.00 177.00   0.50    0.60    --  113.25  61.00 -90.00  158
 93  ω    105.00 130.00   0.50    0.60    --  113.25 -61.00 -90.00   50
 94  ω    147.00 177.00   0.50    0.60    --  113.25  77.00-150.00   60
 95  ω     42.00 106.00   0.50    0.60    --  113.25 -94.00 120.00  128
 96  ω     90.00 115.00   0.50    0.60    --  113.25 -77.00 150.00   50
 97  ω     45.00  77.00   0.50    0.60    --  113.25 -61.00 -90.00   64
 98  ω     45.00  85.00   0.50    0.60    --  113.25 -77.00 150.00   80
 99  ω     91.00 130.00   0.50    0.60    --  113.25  77.00-150.00   78
100  ω     42.00  68.00   0.50    0.60    --  113.25 -45.00 150.00   52
101  ω     42.00  68.00   0.50    0.60    --  113.25 -45.00-120.00   52
102  ω     74.00 106.00   0.50    0.60    --  113.25 -94.00  30.00   64
103  ω    134.00 173.00   0.50    0.60    --  113.25  77.00-120.00   78
104  ω    106.00 133.00   0.50    0.60    --  113.25  30.00-180.00   54
105  ω     99.00 138.00   0.50    0.60    --  113.25  61.00 -60.00   78
106  ω     97.00 129.00   0.50    0.60    --  113.25  77.00-120.00   64
107  ω     91.00 138.00   0.50    0.60    --  113.25  77.00 -60.00   94
108  ω    145.00 177.00   0.50    0.60    --  113.25  77.00 -60.00   64
109  ω    136.00 161.00   0.50    0.60    --  113.25  77.00 120.00   50
110  ω    146.00 178.00   0.50    0.60    --  113.25  77.00   0.00   64
111  ω     91.00 126.00   0.50    0.60    --  113.25  77.00 120.00   70
112  ω    145.00 173.00   0.50    0.60    --  113.25  77.00  30.00   56
113  ω    147.00 177.00   0.50    0.60    --  113.25  77.00-180.00   60
114  ω     91.00 140.00   0.50    0.60    --  113.25  77.00-180.00   98
115  ω     97.00 155.00   0.50    0.60    --  113.25  61.00  90.00  116
116  ω     75.00 104.00   0.50    0.60    --  113.25 -94.00-120.00   58
117  ω     43.00  88.00   0.50    0.60    --  113.25 -94.00  60.00   90
118  ω    104.00 153.00   0.50    0.60    --  113.25  61.00  60.00   98
119  ω     98.00 150.00   0.50    0.60    --  113.25  61.00-120.00  104
120  ω     47.00 104.00   0.50    0.60    --  113.25 -94.00   0.00  114
121  ω     45.00  75.00   0.50    0.60    --  113.25 -45.00  90.00   60
122  ω     48.00  74.00   0.50    0.60    --  113.25 -45.00 -90.00   52
123  ω     44.00  70.00   0.50    0.60    --  113.25 -94.00-120.00   52
124  ω     68.00 104.00   0.50    0.60    --  113.25 -94.00 -30.00   72
125  ω    131.00 175.00   0.50    0.60    --  113.25  45.00  30.00   88
126  ω     72.00 105.00   0.50    0.60    --  113.25 -94.00-180.00   66
127  ω    130.00 178.00   0.50    0.60    --  113.25  77.00 150.00   96
128  ω    100.00 127.00   0.50    0.60    --  113.25  77.00 150.00   54
129  ω    104.00 159.00   0.50    0.60    --  113.25  61.00   0.00  110
130  ω    136.00 177.00   0.50    0.60    --  113.25  45.00-150.00   82
131  ω    101.00 152.00   0.50    0.60    --  113.25  45.00 -30.00  102
132  ω     42.00 105.00   0.50    0.60    --  113.25 -94.00 -90.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0044521000
_diffrn_orient_matrix_UB_12      -0.1180498000
_diffrn_orient_matrix_UB_13      0.0457805000
_diffrn_orient_matrix_UB_21      0.0732492000
_diffrn_orient_matrix_UB_22      -0.0772121000
_diffrn_orient_matrix_UB_23      -0.1006043000
_diffrn_orient_matrix_UB_31      0.1419424000
_diffrn_orient_matrix_UB_32      0.0956695000
_diffrn_orient_matrix_UB_33      0.0806560000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45509
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.947
_diffrn_reflns_theta_min         3.926
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 4132 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9189
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0299
_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)+(0.0428P)²+0.2478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                8983
_reflns_number_total             9189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00206c2.cif
_cod_data_source_block           dd_tbutipralcl2_auto
_cod_original_cell_volume        1135.18(3)
_cod_database_code               7712492
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O Cl'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.835
_shelx_estimated_absorpt_t_min   0.400
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C36(H36), C10(H10), C23(H23), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C31(H31), C17(H17), C5(H5), C42(H42), C4(H4), C2(H2), C34(H34),
 C35(H35), C3(H3), C33(H33), C44(H44), C29(H29), C46(H46), C38(H38), C45(H45),
 C32(H32), C48(H48), C39(H39), C41(H41), C40(H40), C47(H47), C28(H28), C25(H25),
  C50(H50), C53(H53), C27(H27), C52(H52), C26(H26), C51(H51)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C21(H21A,H21B,H21C), C20(H20A,H20B,H20C), C8(H8A,H8B,
 H8C), C12(H12A,H12B,H12C)
;
_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 1.272
_oxdiff_exptl_absorpt_empirical_full_min 0.874
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.46040(6) 0.73398(6) 0.33454(6) 0.03132(14) Uani 1 1 d . . . . .
Cl2 Cl 0.20168(7) 0.73021(7) 0.49763(5) 0.03390(15) Uani 1 1 d . . . . .
Al1 Al 0.32035(7) 0.59943(7) 0.39019(6) 0.01940(14) Uani 1 1 d . . . . .
O1 O 0.07105(18) 0.20810(19) 0.15232(15) 0.0245(3) Uani 1 1 d . . . . .
F2 F 0.7610(2) 0.45323(19) 0.83375(19) 0.0496(5) Uani 1 1 d . . . . .
F1 F 0.7008(2) 0.2681(2) 0.93247(18) 0.0549(5) Uani 1 1 d . . . . .
N1 N 0.40245(19) 0.4896(2) 0.44785(16) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.1927(2) 0.4423(2) 0.26155(17) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.3591(2) 0.3374(2) 0.40664(19) 0.0173(4) Uani 1 1 d . . . . .
C19 C 0.9051(2) 0.7979(2) 0.8103(2) 0.0204(4) Uani 1 1 d . . . . .
C7 C 0.1722(2) 0.3041(3) 0.24334(19) 0.0194(4) Uani 1 1 d . . . . .
C15 C 0.6388(2) 0.7026(2) 0.7462(2) 0.0182(4) Uani 1 1 d . . . . .
H15 H 0.631511 0.745328 0.827432 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5270(2) 0.5669(2) 0.53933(19) 0.0165(4) Uani 1 1 d . . . . .
C30 C 0.7531(2) 0.6027(3) 0.3264(2) 0.0212(5) Uani 1 1 d . . . . .
C36 C 0.3767(2) 0.6102(2) 0.6970(2) 0.0192(4) Uani 1 1 d . . . . .
H36 H 0.309782 0.612304 0.634081 0.023 Uiso 1 1 calc R U . . .
C16 C 0.7705(2) 0.7156(2) 0.7176(2) 0.0174(4) Uani 1 1 d . . . . .
C24 C 0.7288(2) 0.3697(3) 0.3507(2) 0.0209(4) Uani 1 1 d . . . . .
C10 C 0.0994(2) 0.4482(3) 0.1651(2) 0.0214(4) Uani 1 1 d . . . . .
H10 H 0.049070 0.524925 0.200346 0.026 Uiso 1 1 calc R U . . .
C31 C 0.8475(3) 0.7398(3) 0.3916(2) 0.0262(5) Uani 1 1 d . . . . .
H31 H 0.861892 0.783062 0.475823 0.031 Uiso 1 1 calc R U . . .
C6 C 0.2470(2) 0.2464(2) 0.3095(2) 0.0190(4) Uani 1 1 d . . . . .
C23 C 0.6718(2) 0.5045(3) 0.3770(2) 0.0191(4) Uani 1 1 d . . . . .
H23 H 0.575032 0.465292 0.329672 0.023 Uiso 1 1 calc R U . . .
C17 C 0.7765(2) 0.6509(2) 0.5971(2) 0.0188(4) Uani 1 1 d . . . . .
H17 H 0.865044 0.657159 0.575701 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2043(3) 0.0917(3) 0.2735(2) 0.0233(5) Uani 1 1 d . . . . .
H5 H 0.128087 0.032588 0.209326 0.028 Uiso 1 1 calc R U . . .
C42 C 0.3710(3) 0.8730(3) 0.8100(2) 0.0259(5) Uani 1 1 d . . . . .
H42 H 0.372064 0.881902 0.737518 0.031 Uiso 1 1 calc R U . . .
C37 C 0.3753(2) 0.7394(3) 0.8130(2) 0.0221(5) Uani 1 1 d . . . . .
C14 C 0.5180(2) 0.6291(2) 0.6599(2) 0.0171(4) Uani 1 1 d . . . . .
C4 C 0.2699(3) 0.0252(3) 0.3289(2) 0.0255(5) Uani 1 1 d . . . . .
H4 H 0.239479 -0.078530 0.304235 0.031 Uiso 1 1 calc R U . . .
C2 C 0.4270(2) 0.2637(3) 0.4597(2) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.505191 0.319804 0.522488 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6591(2) 0.5779(2) 0.50706(19) 0.0168(4) Uani 1 1 d . . . . .
C34 C 0.8034(3) 0.6217(3) 0.1469(2) 0.0345(6) Uani 1 1 d . . . . .
H34 H 0.786103 0.581196 0.062643 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3244(2) 0.4588(3) 0.6969(2) 0.0215(5) Uani 1 1 d . . . . .
C35 C 0.7317(3) 0.5453(3) 0.2028(2) 0.0289(5) Uani 1 1 d . . . . .
H35 H 0.666663 0.451945 0.156040 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9788(3) 0.9338(3) 0.7937(3) 0.0299(5) Uani 1 1 d . . . . .
H22A H 1.002177 0.901663 0.714577 0.045 Uiso 1 1 calc R U . . .
H22B H 1.063947 0.988243 0.854230 0.045 Uiso 1 1 calc R U . . .
H22C H 0.917385 0.998354 0.801754 0.045 Uiso 1 1 calc R U . . .
C9 C 0.1813(3) 0.4830(3) 0.0773(2) 0.0266(5) Uani 1 1 d . . . . .
H9 H 0.246731 0.584117 0.122004 0.032 Uiso 1 1 calc R U . . .
C49 C 0.7036(3) 0.2110(3) 0.8143(3) 0.0339(6) Uani 1 1 d . . . . .
C21 C 1.0031(3) 0.6977(3) 0.7938(2) 0.0297(5) Uani 1 1 d . . . . .
H21A H 0.956277 0.607288 0.799540 0.045 Uiso 1 1 calc R U . . .
H21B H 1.087072 0.750101 0.855818 0.045 Uiso 1 1 calc R U . . .
H21C H 1.028301 0.671671 0.715624 0.045 Uiso 1 1 calc R U . . .
C3 C 0.3824(3) 0.1128(3) 0.4223(2) 0.0246(5) Uani 1 1 d . . . . .
H3 H 0.429243 0.067562 0.460869 0.029 Uiso 1 1 calc R U . . .
C33 C 0.8997(3) 0.7559(3) 0.2128(3) 0.0328(6) Uani 1 1 d . . . . .
H33 H 0.950378 0.807296 0.174414 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4110(3) 0.3940(3) 0.7394(2) 0.0273(5) Uani 1 1 d . . . . .
H44 H 0.505638 0.446367 0.773223 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0026(3) 0.2938(3) 0.1123(2) 0.0274(5) Uani 1 1 d . . . . .
H11A H -0.090017 0.297010 0.142496 0.033 Uiso 1 1 calc R U . . .
H11B H -0.024165 0.251199 0.024508 0.033 Uiso 1 1 calc R U . . .
C29 C 0.8632(3) 0.3817(3) 0.3985(2) 0.0288(5) Uani 1 1 d . . . . .
H29 H 0.923683 0.476484 0.449258 0.035 Uiso 1 1 calc R U . . .
C46 C 0.2233(3) 0.1757(3) 0.6844(3) 0.0361(6) Uani 1 1 d . . . . .
H46 H 0.189618 0.078947 0.678846 0.043 Uiso 1 1 calc R U . . .
C38 C 0.3755(3) 0.7292(3) 0.9204(2) 0.0286(5) Uani 1 1 d . . . . .
H38 H 0.380715 0.639964 0.924696 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8791(3) 0.8493(3) 0.9373(2) 0.0338(6) Uani 1 1 d . . . . .
H20A H 0.824071 0.920840 0.951785 0.051 Uiso 1 1 calc R U . . .
H20B H 0.968075 0.896119 0.993521 0.051 Uiso 1 1 calc R U . . .
H20C H 0.828571 0.763968 0.947922 0.051 Uiso 1 1 calc R U . . .
C54 C 0.7357(3) 0.3064(3) 0.7640(3) 0.0320(6) Uani 1 1 d . . . . .
C45 C 0.3605(3) 0.2530(3) 0.7328(3) 0.0325(6) Uani 1 1 d . . . . .
H45 H 0.421059 0.209813 0.761901 0.039 Uiso 1 1 calc R U . . .
C32 C 0.9218(3) 0.8153(3) 0.3354(2) 0.0304(5) Uani 1 1 d . . . . .
H32 H 0.987942 0.908007 0.381566 0.036 Uiso 1 1 calc R U . . .
C48 C 0.1856(3) 0.3814(3) 0.6510(2) 0.0280(5) Uani 1 1 d . . . . .
H48 H 0.124107 0.425163 0.623794 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0826(3) 0.4868(4) -0.0207(3) 0.0373(6) Uani 1 1 d . . . . .
H8A H 0.020149 0.387625 -0.068679 0.056 Uiso 1 1 calc R U . . .
H8B H 0.136244 0.519108 -0.071387 0.056 Uiso 1 1 calc R U . . .
H8C H 0.027976 0.556000 0.015017 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3680(3) 0.8501(3) 1.0221(2) 0.0375(6) Uani 1 1 d . . . . .
H39 H 0.367426 0.842135 1.094994 0.045 Uiso 1 1 calc R U . . .
C41 C 0.3652(3) 0.9932(3) 0.9119(3) 0.0326(6) Uani 1 1 d . . . . .
H41 H 0.363851 1.084099 0.909036 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3614(3) 0.9803(3) 1.0175(3) 0.0367(6) Uani 1 1 d . . . . .
H40 H 0.354277 1.061284 1.086514 0.044 Uiso 1 1 calc R U . . .
C47 C 0.1352(3) 0.2398(3) 0.6442(3) 0.0353(6) Uani 1 1 d . . . . .
H47 H 0.040273 0.187629 0.611911 0.042 Uiso 1 1 calc R U . . .
C28 C 0.9102(3) 0.2561(4) 0.3727(3) 0.0387(7) Uani 1 1 d . . . . .
H28 H 1.001130 0.264846 0.408313 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6451(3) 0.2298(3) 0.2730(3) 0.0397(7) Uani 1 1 d . . . . .
H25 H 0.553079 0.219444 0.238630 0.048 Uiso 1 1 calc R U . . .
C12 C 0.2675(3) 0.3752(4) 0.0259(3) 0.0386(6) Uani 1 1 d . . . . .
H12A H 0.332927 0.378876 0.090570 0.058 Uiso 1 1 calc R U . . .
H12B H 0.318955 0.402740 -0.028073 0.058 Uiso 1 1 calc R U . . .
H12C H 0.206032 0.274729 -0.017843 0.058 Uiso 1 1 calc R U . . .
C50 C 0.6729(3) 0.0618(3) 0.7492(3) 0.0412(7) Uani 1 1 d . . . . .
H50 H 0.649334 -0.002967 0.785635 0.049 Uiso 1 1 calc R U . . .
C53 C 0.7404(3) 0.2565(4) 0.6459(3) 0.0449(8) Uani 1 1 d . . . . .
H53 H 0.762761 0.322923 0.610781 0.054 Uiso 1 1 calc R U . . .
C27 C 0.8242(4) 0.1181(4) 0.2950(3) 0.0476(9) Uani 1 1 d . . . . .
H27 H 0.856415 0.032439 0.276943 0.057 Uiso 1 1 calc R U . . .
C52 C 0.7104(4) 0.1010(5) 0.5780(3) 0.0546(10) Uani 1 1 d . . . . .
H52 H 0.713569 0.061345 0.495830 0.065 Uiso 1 1 calc R U . . .
C26 C 0.6934(4) 0.1054(3) 0.2446(4) 0.0532(9) Uani 1 1 d . . . . .
H26 H 0.635247 0.011147 0.189951 0.064 Uiso 1 1 calc R U . . .
C51 C 0.6763(4) 0.0069(4) 0.6320(3) 0.0479(8) Uani 1 1 d . . . . .
H51 H 0.655226 -0.097101 0.586059 0.057 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Al1 Cl2 108.53(4) . . ?
N1 Al1 Cl1 113.39(7) . . ?
N1 Al1 Cl2 117.88(6) . . ?
N1 Al1 N2 98.19(9) . . ?
N2 Al1 Cl1 111.95(7) . . ?
N2 Al1 Cl2 106.29(7) . . ?
C7 O1 C11 107.28(18) . . ?
C1 N1 Al1 125.35(15) . . ?
C1 N1 C13 116.65(17) . . ?
C13 N1 Al1 117.91(14) . . ?
C7 N2 Al1 123.14(16) . . ?
C7 N2 C10 108.51(19) . . ?
C10 N2 Al1 128.35(15) . . ?
N1 C1 C6 122.66(19) . . ?
N1 C1 C2 121.0(2) . . ?
C6 C1 C2 116.3(2) . . ?
C16 C19 C22 109.25(18) . . ?
C16 C19 C21 110.29(19) . . ?
C22 C19 C21 107.9(2) . . ?
C20 C19 C16 112.18(19) . . ?
C20 C19 C22 108.7(2) . . ?
C20 C19 C21 108.4(2) . . ?
O1 C7 C6 117.6(2) . . ?
N2 C7 O1 115.0(2) . . ?
N2 C7 C6 127.4(2) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(2) . . ?
C14 C13 N1 120.50(19) . . ?
C14 C13 C18 119.7(2) . . ?
C18 C13 N1 119.81(18) . . ?
C31 C30 C23 126.2(2) . . ?
C31 C30 C35 117.7(2) . . ?
C35 C30 C23 116.1(2) . . ?
C37 C36 H36 106.2 . . ?
C37 C36 C14 112.34(19) . . ?
C37 C36 C43 113.50(18) . . ?
C14 C36 H36 106.2 . . ?
C43 C36 H36 106.2 . . ?
C43 C36 C14 111.83(18) . . ?
C15 C16 C19 123.5(2) . . ?
C15 C16 C17 117.0(2) . . ?
C17 C16 C19 119.52(19) . . ?
C29 C24 C23 122.6(2) . . ?
C29 C24 C25 118.1(2) . . ?
C25 C24 C23 119.3(2) . . ?
N2 C10 H10 109.8 . . ?
N2 C10 C9 111.30(19) . . ?
N2 C10 C11 101.21(18) . . ?
C9 C10 H10 109.8 . . ?
C11 C10 H10 109.8 . . ?
C11 C10 C9 114.7(2) . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.0(2) . . ?
C32 C31 H31 119.5 . . ?
C1 C6 C7 122.8(2) . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C7 117.0(2) . . ?
C30 C23 C24 108.88(17) . . ?
C30 C23 H23 106.0 . . ?
C24 C23 H23 106.0 . . ?
C18 C23 C30 117.48(19) . . ?
C18 C23 C24 111.62(18) . . ?
C18 C23 H23 106.0 . . ?
C16 C17 H17 118.4 . . ?
C18 C17 C16 123.2(2) . . ?
C18 C17 H17 118.4 . . ?
C6 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C37 120.8(2) . . ?
C42 C37 C36 118.1(2) . . ?
C38 C37 C36 123.2(2) . . ?
C38 C37 C42 118.7(2) . . ?
C15 C14 C13 119.56(19) . . ?
C15 C14 C36 119.90(19) . . ?
C13 C14 C36 120.5(2) . . ?
C5 C4 H4 120.7 . . ?
C5 C4 C3 118.7(2) . . ?
C3 C4 H4 120.7 . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 H2 119.1 . . ?
C13 C18 C23 120.7(2) . . ?
C17 C18 C13 118.32(19) . . ?
C17 C18 C23 120.92(19) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C44 C43 C36 122.5(2) . . ?
C44 C43 C48 118.4(2) . . ?
C48 C43 C36 119.1(2) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.2(3) . . ?
C34 C35 H35 119.4 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C9 H9 107.7 . . ?
C8 C9 C10 109.9(2) . . ?
C8 C9 H9 107.7 . . ?
C12 C9 C10 112.4(2) . . ?
C12 C9 H9 107.7 . . ?
C12 C9 C8 111.4(2) . . ?
F1 C49 C54 118.4(3) . . ?
C50 C49 F1 119.9(3) . . ?
C50 C49 C54 121.6(3) . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.3(2) . . ?
C2 C3 H3 119.4 . . ?
C34 C33 H33 120.4 . . ?
C34 C33 C32 119.3(2) . . ?
C32 C33 H33 120.4 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C45 C44 H44 119.7 . . ?
O1 C11 C10 103.80(19) . . ?
O1 C11 H11A 111.0 . . ?
O1 C11 H11B 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C24 C29 H29 119.7 . . ?
C24 C29 C28 120.6(3) . . ?
C28 C29 H29 119.7 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F2 C54 C49 118.3(3) . . ?
F2 C54 C53 120.3(3) . . ?
C49 C54 C53 121.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(3) . . ?
C46 C45 H45 119.8 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.8 . . ?
C43 C48 H48 119.6 . . ?
C43 C48 C47 120.8(3) . . ?
C47 C48 H48 119.6 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.6(3) . . ?
C40 C39 H39 119.7 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41 120.0 . . ?
C39 C40 C41 119.8(2) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 119.9(3) . . ?
C27 C28 H28 120.0 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C49 C50 H50 120.4 . . ?
C51 C50 C49 119.2(3) . . ?
C51 C50 H50 120.4 . . ?
C54 C53 H53 121.4 . . ?
C54 C53 C52 117.1(3) . . ?
C52 C53 H53 121.4 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 H52 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 120.0 . . ?
C50 C51 C52 120.7(3) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
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
Cl1 Al1 2.1223(8) . ?
Cl2 Al1 2.1342(8) . ?
Al1 N1 1.8468(19) . ?
Al1 N2 1.873(2) . ?
O1 C7 1.331(3) . ?
O1 C11 1.461(3) . ?
F2 C54 1.355(3) . ?
F1 C49 1.362(3) . ?
N1 C1 1.385(3) . ?
N1 C13 1.451(3) . ?
N2 C7 1.308(3) . ?
N2 C10 1.492(3) . ?
C1 C6 1.421(3) . ?
C1 C2 1.421(3) . ?
C19 C16 1.531(3) . ?
C19 C22 1.536(3) . ?
C19 C21 1.538(3) . ?
C19 C20 1.530(3) . ?
C7 C6 1.440(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(3) . ?
C15 C14 1.391(3) . ?
C13 C14 1.406(3) . ?
C13 C18 1.418(3) . ?
C30 C31 1.385(4) . ?
C30 C23 1.531(3) . ?
C30 C35 1.396(3) . ?
C36 H36 1.0000 . ?
C36 C37 1.528(3) . ?
C36 C14 1.532(3) . ?
C36 C43 1.530(3) . ?
C16 C17 1.397(3) . ?
C24 C23 1.533(3) . ?
C24 C29 1.388(4) . ?
C24 C25 1.391(4) . ?
C10 H10 1.0000 . ?
C10 C9 1.541(3) . ?
C10 C11 1.532(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C6 C5 1.417(3) . ?
C23 H23 1.0000 . ?
C23 C18 1.528(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.367(4) . ?
C42 H42 0.9500 . ?
C42 C37 1.395(4) . ?
C42 C41 1.391(4) . ?
C37 C38 1.392(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.394(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C34 C33 1.376(4) . ?
C43 C44 1.389(3) . ?
C43 C48 1.389(4) . ?
C35 H35 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C8 1.527(4) . ?
C9 C12 1.524(4) . ?
C49 C54 1.363(4) . ?
C49 C50 1.362(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C3 H3 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.383(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C28 1.393(4) . ?
C46 H46 0.9500 . ?
C46 C45 1.379(4) . ?
C46 C47 1.379(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C54 C53 1.368(4) . ?
C45 H45 0.9500 . ?
C32 H32 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.398(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.375(5) . ?
C41 H41 0.9500 . ?
C41 C40 1.385(4) . ?
C40 H40 0.9500 . ?
C47 H47 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.386(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.353(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.421(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.364(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.390(6) . ?
C26 H26 0.9500 . ?
C51 H51 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Al1 N1 C1 -124.72(16) . . . . ?
Cl1 Al1 N1 C13 51.69(16) . . . . ?
Cl1 Al1 N2 C7 126.80(17) . . . . ?
Cl1 Al1 N2 C10 -53.30(19) . . . . ?
Cl2 Al1 N1 C1 106.92(16) . . . . ?
Cl2 Al1 N1 C13 -76.67(15) . . . . ?
Cl2 Al1 N2 C7 -114.86(17) . . . . ?
Cl2 Al1 N2 C10 65.04(19) . . . . ?
Al1 N1 C1 C6 2.7(3) . . . . ?
Al1 N1 C1 C2 -178.03(15) . . . . ?
Al1 N1 C13 C14 88.3(2) . . . . ?
Al1 N1 C13 C18 -92.6(2) . . . . ?
Al1 N2 C7 O1 175.61(15) . . . . ?
Al1 N2 C7 C6 -5.0(3) . . . . ?
Al1 N2 C10 C9 72.9(2) . . . . ?
Al1 N2 C10 C11 -164.76(16) . . . . ?
O1 C7 C6 C1 178.48(19) . . . . ?
O1 C7 C6 C5 -1.3(3) . . . . ?
F2 C54 C53 C52 -178.9(3) . . . . ?
F1 C49 C54 F2 -1.1(4) . . . . ?
F1 C49 C54 C53 180.0(3) . . . . ?
F1 C49 C50 C51 -179.9(3) . . . . ?
N1 Al1 N2 C7 7.44(19) . . . . ?
N1 Al1 N2 C10 -172.66(18) . . . . ?
N1 C1 C6 C7 2.2(3) . . . . ?
N1 C1 C6 C5 -178.0(2) . . . . ?
N1 C1 C2 C3 177.8(2) . . . . ?
N1 C13 C14 C15 179.95(19) . . . . ?
N1 C13 C14 C36 2.8(3) . . . . ?
N1 C13 C18 C23 -2.2(3) . . . . ?
N1 C13 C18 C17 -179.13(18) . . . . ?
N2 Al1 N1 C1 -6.45(18) . . . . ?
N2 Al1 N1 C13 169.96(15) . . . . ?
N2 C7 C6 C1 -0.9(4) . . . . ?
N2 C7 C6 C5 179.2(2) . . . . ?
N2 C10 C9 C8 179.5(2) . . . . ?
N2 C10 C9 C12 54.8(3) . . . . ?
N2 C10 C11 O1 -19.6(2) . . . . ?
C1 N1 C13 C14 -95.0(2) . . . . ?
C1 N1 C13 C18 84.1(2) . . . . ?
C1 C6 C5 C4 -1.1(3) . . . . ?
C1 C2 C3 C4 1.3(3) . . . . ?
C19 C16 C17 C18 -178.09(19) . . . . ?
C7 O1 C11 C10 18.4(2) . . . . ?
C7 N2 C10 C9 -107.2(2) . . . . ?
C7 N2 C10 C11 15.1(2) . . . . ?
C7 C6 C5 C4 178.7(2) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C13 N1 C1 C6 -173.76(19) . . . . ?
C13 N1 C1 C2 5.5(3) . . . . ?
C30 C31 C32 C33 1.7(4) . . . . ?
C30 C23 C18 C13 124.6(2) . . . . ?
C30 C23 C18 C17 -58.5(3) . . . . ?
C36 C37 C38 C39 -177.2(2) . . . . ?
C36 C43 C44 C45 -177.1(2) . . . . ?
C36 C43 C48 C47 177.0(2) . . . . ?
C16 C15 C14 C13 -0.8(3) . . . . ?
C16 C15 C14 C36 176.32(19) . . . . ?
C16 C17 C18 C13 -0.9(3) . . . . ?
C16 C17 C18 C23 -177.8(2) . . . . ?
C24 C23 C18 C13 -108.6(2) . . . . ?
C24 C23 C18 C17 68.3(3) . . . . ?
C24 C29 C28 C27 2.5(4) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C10 N2 C7 O1 -4.3(3) . . . . ?
C10 N2 C7 C6 175.1(2) . . . . ?
C31 C30 C23 C24 -109.1(3) . . . . ?
C31 C30 C23 C18 19.0(3) . . . . ?
C31 C30 C35 C34 0.7(4) . . . . ?
C6 C1 C2 C3 -2.8(3) . . . . ?
C6 C5 C4 C3 -0.6(4) . . . . ?
C23 C30 C31 C32 176.0(2) . . . . ?
C23 C30 C35 C34 -177.6(2) . . . . ?
C23 C24 C29 C28 179.6(2) . . . . ?
C23 C24 C25 C26 178.5(3) . . . . ?
C5 C4 C3 C2 0.5(4) . . . . ?
C42 C37 C38 C39 1.6(4) . . . . ?
C42 C41 C40 C39 2.1(4) . . . . ?
C37 C36 C14 C15 32.0(3) . . . . ?
C37 C36 C14 C13 -150.86(19) . . . . ?
C37 C36 C43 C44 -87.2(3) . . . . ?
C37 C36 C43 C48 93.9(3) . . . . ?
C37 C42 C41 C40 -1.0(4) . . . . ?
C37 C38 C39 C40 -0.5(4) . . . . ?
C14 C15 C16 C19 178.93(19) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C14 C13 C18 C23 176.90(18) . . . . ?
C14 C13 C18 C17 0.0(3) . . . . ?
C14 C36 C37 C42 74.9(3) . . . . ?
C14 C36 C37 C38 -106.4(3) . . . . ?
C14 C36 C43 C44 41.2(3) . . . . ?
C14 C36 C43 C48 -137.7(2) . . . . ?
C2 C1 C6 C7 -177.1(2) . . . . ?
C2 C1 C6 C5 2.7(3) . . . . ?
C18 C13 C14 C15 0.9(3) . . . . ?
C18 C13 C14 C36 -176.26(19) . . . . ?
C34 C33 C32 C31 0.1(4) . . . . ?
C43 C36 C37 C42 -157.0(2) . . . . ?
C43 C36 C37 C38 21.7(3) . . . . ?
C43 C36 C14 C15 -97.0(2) . . . . ?
C43 C36 C14 C13 80.2(2) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
C43 C48 C47 C46 0.6(4) . . . . ?
C35 C30 C31 C32 -2.1(4) . . . . ?
C35 C30 C23 C24 69.1(3) . . . . ?
C35 C30 C23 C18 -162.9(2) . . . . ?
C35 C34 C33 C32 -1.4(4) . . . . ?
C22 C19 C16 C15 -114.6(2) . . . . ?
C22 C19 C16 C17 64.4(3) . . . . ?
C9 C10 C11 O1 100.3(2) . . . . ?
C49 C54 C53 C52 0.0(4) . . . . ?
C49 C50 C51 C52 -0.2(5) . . . . ?
C21 C19 C16 C15 127.0(2) . . . . ?
C21 C19 C16 C17 -54.1(3) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C44 C43 C48 C47 -2.0(4) . . . . ?
C11 O1 C7 N2 -9.5(3) . . . . ?
C11 O1 C7 C6 171.04(19) . . . . ?
C11 C10 C9 C8 65.3(3) . . . . ?
C11 C10 C9 C12 -59.3(3) . . . . ?
C29 C24 C23 C30 64.3(3) . . . . ?
C29 C24 C23 C18 -67.0(3) . . . . ?
C29 C24 C25 C26 0.7(4) . . . . ?
C29 C28 C27 C26 -0.5(5) . . . . ?
C38 C39 C40 C41 -1.4(5) . . . . ?
C20 C19 C16 C15 6.1(3) . . . . ?
C20 C19 C16 C17 -175.0(2) . . . . ?
C54 C49 C50 C51 1.0(5) . . . . ?
C54 C53 C52 C51 0.8(5) . . . . ?
C45 C46 C47 C48 1.0(4) . . . . ?
C48 C43 C44 C45 1.8(4) . . . . ?
C41 C42 C37 C36 178.0(2) . . . . ?
C41 C42 C37 C38 -0.8(4) . . . . ?
C47 C46 C45 C44 -1.1(4) . . . . ?
C28 C27 C26 C25 -1.5(5) . . . . ?
C25 C24 C23 C30 -113.4(3) . . . . ?
C25 C24 C23 C18 115.3(3) . . . . ?
C25 C24 C29 C28 -2.6(4) . . . . ?
C50 C49 C54 F2 178.0(3) . . . . ?
C50 C49 C54 C53 -0.9(5) . . . . ?
C53 C52 C51 C50 -0.7(5) . . . . ?
