#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:06:32 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716600.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_7716600
loop_
_publ_author_name
'Kallmeier, Fabian'
'Matthews, Aidan J. R.'
'Nelmes, Gareth R.'
'Lawson, Nina R.'
'Hicks, Jamie'
_publ_section_title
;
 Mechanochemical synthesis of iron aluminyl complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12450
_journal_page_last               12454
_journal_paper_doi               10.1039/d4dt01774a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C39 H54 Al I N2 O'
_chemical_formula_sum            'C39 H54 Al I N2 O'
_chemical_formula_weight         720.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-01
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-06-02 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.1050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4074(2)
_cell_length_b                   17.6989(2)
_cell_length_c                   19.0286(2)
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.3700
_cell_measurement_theta_min      3.4540
_cell_volume                     3709.11(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.74a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -41.00   0.50    1.00    --  -46.70 107.00  73.00   80
  2  ω     27.00  52.00   0.50    1.00    --   46.70-107.00 -24.00   50
  3  ω    105.00 177.00   0.50    3.50    --  107.75 107.00  73.00  144
  4  ω     73.00  98.00   0.50    3.50    --  107.75-107.00 -24.00   50
  5  ω   -116.00 -61.00   0.50    1.00    --  -46.70 -57.00 -90.00  110
  6  ω    -79.00 -13.00   0.50    1.00    --  -46.70 125.00 120.00  132
  7  ω   -116.00 -24.00   0.50    1.00    --  -46.70 -77.00   0.00  184
  8  ω     37.00  63.00   0.50    3.50    --  107.75 -45.00   0.00   52
  9  ω    102.00 127.00   0.50    3.50    --  107.75  45.00 -60.00   50
 10  ω     65.00 109.00   0.50    3.50    --  107.75 -45.00   0.00   88
 11  ω     96.00 139.00   0.50    3.50    --  107.75  30.00   0.00   86
 12  ω     50.00  76.00   0.50    3.50    --  107.75-125.00  30.00   52
 13  ω     62.00 111.00   0.50    3.50    --  107.75-125.00 150.00   98
 14  ω     96.00 177.00   0.50    3.50    --  107.75 125.00 120.00  162
 15  ω    152.00 177.00   0.50    3.50    --  107.75 125.00-180.00   50
 16  ω    130.00 156.00   0.50    3.50    --  107.75  45.00 -60.00   52
 17  ω     35.00 104.00   0.50    3.50    --  107.75 -95.00  30.00  138
 18  ω     99.00 140.00   0.50    3.50    --  107.75 125.00-180.00   82
 19  ω     91.00 176.00   0.50    3.50    --  107.75  61.00-120.00  170
 20  ω     96.00 125.00   0.50    3.50    --  107.75 125.00 -30.00   58
 21  ω     35.00 119.00   0.50    3.50    --  107.75 -61.00 120.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27076
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.002
_diffrn_reflns_theta_min         3.468
_exptl_absorpt_coefficient_mu    7.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.74a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       plate
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0341
_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)+(0.0223P)²+2.1134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6493
_reflns_number_total             7750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01774a2.cif
_cod_data_source_block           (tBuDippNON)AlI
_cod_depositor_comments
'Adding full bibliography for 7716596--7716604.cif.'
_cod_database_code               7716600
_shelx_shelxl_version_number     2019/3
_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   0.812
_shelx_estimated_absorpt_t_min   0.595
_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:
 C30(H30), C33(H33)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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'
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
I1 I 0.43671(2) 0.83851(2) 0.77588(2) 0.03620(7) Uani 1 1 d . . . . .
Al1 Al 0.40756(6) 0.71342(4) 0.71236(4) 0.02286(14) Uani 1 1 d . . . . .
O1 O 0.55715(15) 0.66664(10) 0.71394(8) 0.0229(3) Uani 1 1 d . . . . .
N1 N 0.38106(18) 0.72058(12) 0.61271(10) 0.0228(4) Uani 1 1 d . . . . .
N2 N 0.37788(19) 0.63206(12) 0.76561(11) 0.0240(4) Uani 1 1 d . . . . .
C1 C 0.5706(2) 0.65724(14) 0.64221(12) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.4750(2) 0.68708(14) 0.58902(13) 0.0238(5) Uani 1 1 d . . . . .
C3 C 0.4829(2) 0.67727(15) 0.51763(13) 0.0281(5) Uani 1 1 d . . . . .
H3 H 0.422065 0.698315 0.478633 0.034 Uiso 1 1 calc R U . . .
C4 C 0.5788(2) 0.63700(16) 0.50268(13) 0.0285(5) Uani 1 1 d . . . . .
C5 C 0.6677(2) 0.60440(16) 0.55962(13) 0.0282(5) Uani 1 1 d . . . . .
H5 H 0.731323 0.575798 0.548847 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6643(2) 0.61334(15) 0.63239(13) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.7480(2) 0.57746(15) 0.70070(13) 0.0269(5) Uani 1 1 d . . . . .
C8 C 0.6647(2) 0.55051(14) 0.74788(12) 0.0250(5) Uani 1 1 d . . . . .
C9 C 0.6717(2) 0.48152(15) 0.78482(13) 0.0273(5) Uani 1 1 d . . . . .
H9 H 0.736258 0.447562 0.785062 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5842(2) 0.46231(14) 0.82134(12) 0.0264(5) Uani 1 1 d . . . . .
C11 C 0.4851(2) 0.51059(14) 0.81834(13) 0.0261(5) Uani 1 1 d . . . . .
H11 H 0.425531 0.496282 0.842566 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4722(2) 0.57941(14) 0.78041(12) 0.0238(5) Uani 1 1 d . . . . .
C13 C 0.5701(2) 0.59646(13) 0.75165(12) 0.0226(5) Uani 1 1 d . . . . .
C14 C 0.5838(3) 0.62457(18) 0.42341(14) 0.0350(6) Uani 1 1 d . . . . .
C15 C 0.7082(3) 0.6462(3) 0.41445(18) 0.0596(11) Uani 1 1 d . . . . .
H15A H 0.727009 0.698286 0.430994 0.089 Uiso 1 1 calc R U . . .
H15B H 0.707948 0.642100 0.363052 0.089 Uiso 1 1 calc R U . . .
H15C H 0.769683 0.612084 0.443527 0.089 Uiso 1 1 calc R U . . .
C16 C 0.5614(4) 0.5410(2) 0.40426(18) 0.0567(9) Uani 1 1 d . . . . .
H16A H 0.625581 0.510594 0.436032 0.085 Uiso 1 1 calc R U . . .
H16B H 0.561965 0.532935 0.353392 0.085 Uiso 1 1 calc R U . . .
H16C H 0.482456 0.525963 0.411066 0.085 Uiso 1 1 calc R U . . .
C17 C 0.4879(4) 0.6698(3) 0.36898(16) 0.0641(12) Uani 1 1 d . . . . .
H17A H 0.407357 0.657723 0.375137 0.096 Uiso 1 1 calc R U . . .
H17B H 0.490923 0.656884 0.319394 0.096 Uiso 1 1 calc R U . . .
H17C H 0.503838 0.723909 0.377364 0.096 Uiso 1 1 calc R U . . .
C18 C 0.8355(3) 0.63804(18) 0.74331(16) 0.0365(6) Uani 1 1 d . . . . .
H18A H 0.883533 0.659097 0.712150 0.055 Uiso 1 1 calc R U . . .
H18B H 0.889880 0.615035 0.786489 0.055 Uiso 1 1 calc R U . . .
H18C H 0.788534 0.678467 0.758345 0.055 Uiso 1 1 calc R U . . .
C19 C 0.8221(3) 0.51222(18) 0.68198(15) 0.0358(6) Uani 1 1 d . . . . .
H19A H 0.767055 0.472667 0.656524 0.054 Uiso 1 1 calc R U . . .
H19B H 0.875091 0.491470 0.726856 0.054 Uiso 1 1 calc R U . . .
H19C H 0.871689 0.530637 0.650548 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5925(3) 0.38909(16) 0.86560(14) 0.0333(6) Uani 1 1 d . . . . .
C21 C 0.6911(4) 0.33551(18) 0.85322(18) 0.0469(8) Uani 1 1 d . . . . .
H21A H 0.672338 0.321398 0.801691 0.070 Uiso 1 1 calc R U . . .
H21B H 0.693750 0.289987 0.882920 0.070 Uiso 1 1 calc R U . . .
H21C H 0.770092 0.360932 0.867161 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6226(3) 0.40915(19) 0.94641(15) 0.0443(7) Uani 1 1 d . . . . .
H22A H 0.700566 0.435736 0.960331 0.066 Uiso 1 1 calc R U . . .
H22B H 0.627673 0.362789 0.975204 0.066 Uiso 1 1 calc R U . . .
H22C H 0.558719 0.441802 0.955528 0.066 Uiso 1 1 calc R U . . .
C23 C 0.4712(3) 0.34661(18) 0.84510(18) 0.0468(8) Uani 1 1 d . . . . .
H23A H 0.408809 0.376984 0.858798 0.070 Uiso 1 1 calc R U . . .
H23B H 0.480037 0.298179 0.870923 0.070 Uiso 1 1 calc R U . . .
H23C H 0.447257 0.337507 0.792487 0.070 Uiso 1 1 calc R U . . .
C24 C 0.2864(2) 0.75715(15) 0.55855(12) 0.0251(5) Uani 1 1 d . . . . .
C25 C 0.1764(2) 0.71921(16) 0.52861(13) 0.0279(5) Uani 1 1 d . . . . .
C26 C 0.0863(3) 0.75584(19) 0.47538(14) 0.0367(6) Uani 1 1 d . . . . .
H26 H 0.011390 0.730954 0.454846 0.044 Uiso 1 1 calc R U . . .
C27 C 0.1052(3) 0.8278(2) 0.45244(16) 0.0439(7) Uani 1 1 d . . . . .
H27 H 0.042962 0.852156 0.416636 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2127(3) 0.86404(18) 0.48091(16) 0.0394(6) Uani 1 1 d . . . . .
H28 H 0.224423 0.913276 0.464047 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3063(2) 0.83037(15) 0.53440(13) 0.0293(5) Uani 1 1 d . . . . .
C30 C 0.1557(3) 0.63736(17) 0.54740(15) 0.0330(6) Uani 1 1 d . . . . .
H30 H 0.218617 0.623734 0.592950 0.040 Uiso 1 1 calc R U . . .
C31 C 0.1723(3) 0.5858(2) 0.48632(18) 0.0480(8) Uani 1 1 d . . . . .
H31A H 0.112838 0.599214 0.440802 0.072 Uiso 1 1 calc R U . . .
H31B H 0.160067 0.533107 0.498628 0.072 Uiso 1 1 calc R U . . .
H31C H 0.254512 0.591941 0.480360 0.072 Uiso 1 1 calc R U . . .
C32 C 0.0306(3) 0.6239(2) 0.56027(18) 0.0453(7) Uani 1 1 d . . . . .
H32A H 0.017978 0.659301 0.597210 0.068 Uiso 1 1 calc R U . . .
H32B H 0.025798 0.571959 0.577152 0.068 Uiso 1 1 calc R U . . .
H32C H -0.032138 0.631792 0.514701 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4250(3) 0.87224(17) 0.56248(16) 0.0383(6) Uani 1 1 d . . . . .
H33 H 0.478686 0.841212 0.601905 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4057(4) 0.94901(18) 0.59452(19) 0.0522(9) Uani 1 1 d . . . . .
H34A H 0.360885 0.982290 0.555550 0.078 Uiso 1 1 calc R U . . .
H34B H 0.484596 0.971654 0.617870 0.078 Uiso 1 1 calc R U . . .
H34C H 0.359095 0.942303 0.630693 0.078 Uiso 1 1 calc R U . . .
C35 C 0.4893(3) 0.8827(2) 0.5015(2) 0.0521(8) Uani 1 1 d . . . . .
H35A H 0.508834 0.833169 0.484604 0.078 Uiso 1 1 calc R U . . .
H35B H 0.564395 0.911550 0.520190 0.078 Uiso 1 1 calc R U . . .
H35C H 0.435850 0.910231 0.460913 0.078 Uiso 1 1 calc R U . . .
C36 C 0.2611(2) 0.61905(15) 0.78343(13) 0.0281(5) Uani 1 1 d . . . . .
C37 C 0.1813(3) 0.68669(17) 0.75238(15) 0.0351(6) Uani 1 1 d . . . . .
H37A H 0.215259 0.732498 0.778899 0.053 Uiso 1 1 calc R U . . .
H37B H 0.098996 0.678366 0.757567 0.053 Uiso 1 1 calc R U . . .
H37C H 0.178294 0.692621 0.700739 0.053 Uiso 1 1 calc R U . . .
C38 C 0.1994(3) 0.54668(17) 0.74677(15) 0.0357(6) Uani 1 1 d . . . . .
H38A H 0.192890 0.548800 0.694431 0.054 Uiso 1 1 calc R U . . .
H38B H 0.118037 0.542508 0.754585 0.054 Uiso 1 1 calc R U . . .
H38C H 0.247895 0.502622 0.767945 0.054 Uiso 1 1 calc R U . . .
C39 C 0.2749(3) 0.61751(18) 0.86553(14) 0.0356(6) Uani 1 1 d . . . . .
H39A H 0.323266 0.573453 0.886819 0.053 Uiso 1 1 calc R U . . .
H39B H 0.194441 0.614363 0.874812 0.053 Uiso 1 1 calc R U . . .
H39C H 0.315716 0.663727 0.887578 0.053 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'
I I -0.3257 6.8362 '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
O1 Al1 I1 111.97(6) . . ?
N1 Al1 I1 113.65(7) . . ?
N1 Al1 O1 87.24(8) . . ?
N2 Al1 I1 116.50(7) . . ?
N2 Al1 O1 86.75(9) . . ?
N2 Al1 N1 127.92(10) . . ?
C1 O1 Al1 111.00(14) . . ?
C1 O1 C13 111.03(18) . . ?
C13 O1 Al1 111.42(14) . . ?
C2 N1 Al1 111.60(15) . . ?
C2 N1 C24 117.09(19) . . ?
C24 N1 Al1 131.22(16) . . ?
C12 N2 Al1 112.98(15) . . ?
C12 N2 C36 123.0(2) . . ?
C36 N2 Al1 123.68(17) . . ?
C2 C1 O1 113.3(2) . . ?
C6 C1 O1 118.6(2) . . ?
C6 C1 C2 127.5(2) . . ?
C1 C2 N1 116.7(2) . . ?
C1 C2 C3 115.2(2) . . ?
C3 C2 N1 128.0(2) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 C14 120.2(2) . . ?
C5 C4 C14 119.7(2) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 114.9(2) . . ?
C1 C6 C7 117.0(2) . . ?
C5 C6 C7 128.1(2) . . ?
C6 C7 C8 106.1(2) . . ?
C6 C7 C18 109.4(2) . . ?
C18 C7 C8 108.7(2) . . ?
C19 C7 C6 112.1(2) . . ?
C19 C7 C8 111.4(2) . . ?
C19 C7 C18 109.1(2) . . ?
C9 C8 C7 126.7(2) . . ?
C13 C8 C7 117.4(2) . . ?
C13 C8 C9 115.8(2) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 C20 121.9(2) . . ?
C11 C10 C20 118.0(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
N2 C12 C11 131.0(2) . . ?
N2 C12 C13 115.4(2) . . ?
C13 C12 C11 113.6(2) . . ?
C8 C13 O1 118.2(2) . . ?
C8 C13 C12 127.8(2) . . ?
C12 C13 O1 113.4(2) . . ?
C15 C14 C4 110.3(2) . . ?
C15 C14 C16 108.6(3) . . ?
C15 C14 C17 108.5(3) . . ?
C16 C14 C4 109.0(2) . . ?
C17 C14 C4 112.8(2) . . ?
C17 C14 C16 107.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C21 112.4(2) . . ?
C22 C20 C10 108.8(2) . . ?
C22 C20 C21 108.5(3) . . ?
C22 C20 C23 108.7(3) . . ?
C23 C20 C10 110.6(2) . . ?
C23 C20 C21 107.8(3) . . ?
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 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N1 120.0(2) . . ?
C25 C24 C29 120.5(2) . . ?
C29 C24 N1 119.5(2) . . ?
C24 C25 C30 122.3(2) . . ?
C26 C25 C24 118.8(3) . . ?
C26 C25 C30 118.7(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(3) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(3) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C33 122.6(2) . . ?
C28 C29 C24 118.0(3) . . ?
C28 C29 C33 119.4(3) . . ?
C25 C30 H30 108.2 . . ?
C25 C30 C31 109.4(2) . . ?
C25 C30 C32 113.2(3) . . ?
C31 C30 H30 108.2 . . ?
C31 C30 C32 109.5(3) . . ?
C32 C30 H30 108.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33 108.2 . . ?
C29 C33 C34 111.6(3) . . ?
C29 C33 C35 110.6(3) . . ?
C34 C33 H33 108.2 . . ?
C34 C33 C35 109.9(3) . . ?
C35 C33 H33 108.2 . . ?
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 . . ?
N2 C36 C37 105.8(2) . . ?
N2 C36 C38 111.1(2) . . ?
N2 C36 C39 112.3(2) . . ?
C37 C36 C38 108.7(2) . . ?
C37 C36 C39 107.5(2) . . ?
C39 C36 C38 111.2(2) . . ?
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 . . ?
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 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.5027(7) . ?
Al1 O1 1.8898(18) . ?
Al1 N1 1.845(2) . ?
Al1 N2 1.842(2) . ?
O1 C1 1.422(3) . ?
O1 C13 1.423(3) . ?
N1 C2 1.398(3) . ?
N1 C24 1.437(3) . ?
N2 C12 1.395(3) . ?
N2 C36 1.476(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.373(3) . ?
C2 C3 1.395(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(4) . ?
C4 C5 1.401(4) . ?
C4 C14 1.540(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(3) . ?
C6 C7 1.536(3) . ?
C7 C8 1.544(3) . ?
C7 C18 1.543(4) . ?
C7 C19 1.527(4) . ?
C8 C9 1.401(3) . ?
C8 C13 1.368(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.398(4) . ?
C10 C11 1.406(4) . ?
C10 C20 1.535(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.404(3) . ?
C12 C13 1.399(3) . ?
C14 C15 1.522(4) . ?
C14 C16 1.528(5) . ?
C14 C17 1.523(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.535(4) . ?
C20 C22 1.527(4) . ?
C20 C23 1.534(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 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.406(4) . ?
C24 C29 1.413(4) . ?
C25 C26 1.400(4) . ?
C25 C30 1.525(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.366(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(4) . ?
C29 C33 1.513(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.528(4) . ?
C30 C32 1.528(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.529(5) . ?
C33 C35 1.537(4) . ?
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 C37 1.527(4) . ?
C36 C38 1.538(4) . ?
C36 C39 1.529(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
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
I1 Al1 O1 C1 -117.43(14) . . . . ?
I1 Al1 O1 C13 118.27(13) . . . . ?
I1 Al1 N1 C2 115.49(16) . . . . ?
I1 Al1 N1 C24 -60.8(2) . . . . ?
I1 Al1 N2 C12 -112.90(15) . . . . ?
I1 Al1 N2 C36 73.9(2) . . . . ?
Al1 O1 C1 C2 2.7(2) . . . . ?
Al1 O1 C1 C6 -169.51(19) . . . . ?
Al1 O1 C13 C8 170.15(18) . . . . ?
Al1 O1 C13 C12 -1.8(2) . . . . ?
Al1 N1 C2 C1 -1.8(3) . . . . ?
Al1 N1 C2 C3 175.6(2) . . . . ?
Al1 N1 C24 C25 -85.1(3) . . . . ?
Al1 N1 C24 C29 96.7(3) . . . . ?
Al1 N2 C12 C11 -179.6(2) . . . . ?
Al1 N2 C12 C13 -1.1(3) . . . . ?
Al1 N2 C36 C37 -2.6(3) . . . . ?
Al1 N2 C36 C38 115.2(2) . . . . ?
Al1 N2 C36 C39 -119.7(2) . . . . ?
O1 Al1 N1 C2 2.67(17) . . . . ?
O1 Al1 N1 C24 -173.6(2) . . . . ?
O1 Al1 N2 C12 0.08(17) . . . . ?
O1 Al1 N2 C36 -173.09(19) . . . . ?
O1 C1 C2 N1 -0.6(3) . . . . ?
O1 C1 C2 C3 -178.3(2) . . . . ?
O1 C1 C6 C5 177.4(2) . . . . ?
O1 C1 C6 C7 0.0(3) . . . . ?
N1 Al1 O1 C1 -3.00(16) . . . . ?
N1 Al1 O1 C13 -127.30(15) . . . . ?
N1 Al1 N2 C12 84.04(19) . . . . ?
N1 Al1 N2 C36 -89.1(2) . . . . ?
N1 C2 C3 C4 -174.7(3) . . . . ?
N1 C24 C25 C26 -179.3(2) . . . . ?
N1 C24 C25 C30 -4.5(3) . . . . ?
N1 C24 C29 C28 179.2(2) . . . . ?
N1 C24 C29 C33 0.9(4) . . . . ?
N2 Al1 O1 C1 125.24(16) . . . . ?
N2 Al1 O1 C13 0.94(15) . . . . ?
N2 Al1 N1 C2 -81.0(2) . . . . ?
N2 Al1 N1 C24 102.7(2) . . . . ?
N2 C12 C13 O1 1.9(3) . . . . ?
N2 C12 C13 C8 -169.1(2) . . . . ?
C1 O1 C13 C8 45.9(3) . . . . ?
C1 O1 C13 C12 -126.1(2) . . . . ?
C1 C2 C3 C4 2.7(4) . . . . ?
C1 C6 C7 C8 40.6(3) . . . . ?
C1 C6 C7 C18 -76.5(3) . . . . ?
C1 C6 C7 C19 162.4(2) . . . . ?
C2 N1 C24 C25 98.8(3) . . . . ?
C2 N1 C24 C29 -79.5(3) . . . . ?
C2 C1 C6 C5 6.4(4) . . . . ?
C2 C1 C6 C7 -170.9(2) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C14 178.0(3) . . . . ?
C3 C4 C5 C6 -1.9(4) . . . . ?
C3 C4 C14 C15 130.2(3) . . . . ?
C3 C4 C14 C16 -110.6(3) . . . . ?
C3 C4 C14 C17 8.7(4) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C7 175.4(3) . . . . ?
C5 C4 C14 C15 -53.0(4) . . . . ?
C5 C4 C14 C16 66.1(4) . . . . ?
C5 C4 C14 C17 -174.5(3) . . . . ?
C5 C6 C7 C8 -136.3(3) . . . . ?
C5 C6 C7 C18 106.5(3) . . . . ?
C5 C6 C7 C19 -14.6(4) . . . . ?
C6 C1 C2 N1 170.7(2) . . . . ?
C6 C1 C2 C3 -7.0(4) . . . . ?
C6 C7 C8 C9 136.7(3) . . . . ?
C6 C7 C8 C13 -39.8(3) . . . . ?
C7 C8 C9 C10 -175.3(2) . . . . ?
C7 C8 C13 O1 -1.9(3) . . . . ?
C7 C8 C13 C12 168.7(2) . . . . ?
C8 C9 C10 C11 3.1(4) . . . . ?
C8 C9 C10 C20 -176.8(2) . . . . ?
C9 C8 C13 O1 -178.8(2) . . . . ?
C9 C8 C13 C12 -8.2(4) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C9 C10 C20 C21 -10.3(4) . . . . ?
C9 C10 C20 C22 109.8(3) . . . . ?
C9 C10 C20 C23 -130.9(3) . . . . ?
C10 C11 C12 N2 174.1(2) . . . . ?
C10 C11 C12 C13 -4.4(3) . . . . ?
C11 C10 C20 C21 169.8(2) . . . . ?
C11 C10 C20 C22 -70.1(3) . . . . ?
C11 C10 C20 C23 49.2(3) . . . . ?
C11 C12 C13 O1 -179.36(19) . . . . ?
C11 C12 C13 C8 9.7(4) . . . . ?
C12 N2 C36 C37 -175.1(2) . . . . ?
C12 N2 C36 C38 -57.4(3) . . . . ?
C12 N2 C36 C39 67.8(3) . . . . ?
C13 O1 C1 C2 127.2(2) . . . . ?
C13 O1 C1 C6 -45.0(3) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
C14 C4 C5 C6 -178.6(3) . . . . ?
C18 C7 C8 C9 -105.7(3) . . . . ?
C18 C7 C8 C13 77.8(3) . . . . ?
C19 C7 C8 C9 14.5(4) . . . . ?
C19 C7 C8 C13 -162.0(2) . . . . ?
C20 C10 C11 C12 178.6(2) . . . . ?
C24 N1 C2 C1 175.1(2) . . . . ?
C24 N1 C2 C3 -7.6(4) . . . . ?
C24 C25 C26 C27 0.3(4) . . . . ?
C24 C25 C30 C31 -100.3(3) . . . . ?
C24 C25 C30 C32 137.3(3) . . . . ?
C24 C29 C33 C34 -123.8(3) . . . . ?
C24 C29 C33 C35 113.6(3) . . . . ?
C25 C24 C29 C28 1.0(4) . . . . ?
C25 C24 C29 C33 -177.3(2) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C25 C30 C31 74.6(3) . . . . ?
C26 C25 C30 C32 -47.8(3) . . . . ?
C26 C27 C28 C29 -0.7(5) . . . . ?
C27 C28 C29 C24 -0.1(4) . . . . ?
C27 C28 C29 C33 178.3(3) . . . . ?
C28 C29 C33 C34 58.0(3) . . . . ?
C28 C29 C33 C35 -64.7(4) . . . . ?
C29 C24 C25 C26 -1.1(4) . . . . ?
C29 C24 C25 C30 173.8(2) . . . . ?
C30 C25 C26 C27 -174.8(3) . . . . ?
C36 N2 C12 C11 -6.4(4) . . . . ?
C36 N2 C12 C13 172.1(2) . . . . ?
