#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:28:56 +0200 (lun 05 de jul de 2021) $
#$Revision: 267144 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/75/7707501.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_7707501
loop_
_publ_author_name
'Dehmel, Maximilian'
'Köhler, Angelina'
'Görls, Helmar'
'Kretschmer, Robert'
_publ_section_title
;
 Synthesis, characterization, and reactivity of group 13 hydride complexes
 based on amido-amine ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8434
_journal_page_last               8445
_journal_paper_doi               10.1039/d1dt01454d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         ' C40 H43 Al N2, 2(C6 H6)'
_chemical_formula_sum            'C52 H55 Al N2'
_chemical_formula_weight         734.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1677(2)
_cell_length_b                   12.8522(4)
_cell_length_c                   40.6365(16)
_cell_measurement_reflns_used    22721
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      74.265
_cell_measurement_theta_min      3.607
_cell_volume                     4265.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            22721
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.265
_diffrn_reflns_theta_min         3.607
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
; 
 Flack x determined using 2269 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8387
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0584
_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)+(0.0710P)²+0.8259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1578
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                6722
_reflns_number_total             8387
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01454d2.cif
_cod_data_source_block           FO6951_2b
_cod_depositor_comments
'Adding full bibliography for 7707498--7707509.cif.'
_cod_database_code               7707501
_shelx_shelxl_version_number     2018/3
_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_min   0.847
_shelx_estimated_absorpt_t_max   0.961
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Al1 Al 0.34176(14) 0.72796(9) 0.28976(3) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.3291(4) 0.7122(2) 0.33414(8) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.5848(4) 0.7102(3) 0.29330(8) 0.0248(7) Uani 1 1 d . . . . .
C1 C 0.4867(5) 0.7204(4) 0.35089(10) 0.0301(9) Uani 1 1 d . . . . .
H1A H 0.521678 0.651286 0.359062 0.036 Uiso 1 1 calc R U . . .
H1B H 0.478309 0.768401 0.369858 0.036 Uiso 1 1 calc R U . . .
C2 C 0.6100(5) 0.7619(4) 0.32581(10) 0.0323(10) Uani 1 1 d . . . . .
H2A H 0.596165 0.838055 0.323385 0.039 Uiso 1 1 calc R U . . .
H2B H 0.722763 0.748435 0.333684 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1926(5) 0.6866(3) 0.35408(9) 0.0214(8) Uani 1 1 d . . . . .
C4 C 0.0938(5) 0.7665(3) 0.36745(9) 0.0219(7) Uani 1 1 d . . . . .
C5 C -0.0381(5) 0.7395(3) 0.38743(9) 0.0240(8) Uani 1 1 d . . . . .
H5A H -0.103016 0.793419 0.396653 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0783(5) 0.6372(3) 0.39437(10) 0.0241(8) Uani 1 1 d . . . . .
C7 C 0.0149(5) 0.5590(3) 0.37982(9) 0.0236(8) Uani 1 1 d . . . . .
H7A H -0.014089 0.488394 0.383464 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1496(5) 0.5817(3) 0.36004(9) 0.0221(8) Uani 1 1 d . . . . .
C9 C -0.2200(5) 0.6113(3) 0.41686(11) 0.0300(9) Uani 1 1 d . . . . .
H9A H -0.284061 0.674413 0.421108 0.045 Uiso 1 1 calc R U . . .
H9B H -0.177942 0.583840 0.437703 0.045 Uiso 1 1 calc R U . . .
H9C H -0.289912 0.559024 0.406353 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2467(5) 0.4940(3) 0.34388(10) 0.0221(8) Uani 1 1 d . . . . .
H10A H 0.308919 0.527083 0.325451 0.027 Uiso 1 1 calc R U . . .
C11 C 0.1345(5) 0.4135(3) 0.32778(9) 0.0223(8) Uani 1 1 d . . . . .
C12 C 0.0620(5) 0.4369(3) 0.29755(10) 0.0277(9) Uani 1 1 d . . . . .
H12A H 0.081844 0.502497 0.287565 0.033 Uiso 1 1 calc R U . . .
C13 C -0.0382(5) 0.3655(4) 0.28201(10) 0.0307(9) Uani 1 1 d . . . . .
H13A H -0.085890 0.382593 0.261388 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0699(5) 0.2698(3) 0.29604(10) 0.0291(9) Uani 1 1 d . . . . .
H14A H -0.139114 0.221107 0.285288 0.035 Uiso 1 1 calc R U . . .
C15 C 0.0009(5) 0.2460(3) 0.32603(10) 0.0272(9) Uani 1 1 d . . . . .
H15A H -0.019846 0.180278 0.335900 0.033 Uiso 1 1 calc R U . . .
C16 C 0.1024(5) 0.3171(3) 0.34196(10) 0.0244(8) Uani 1 1 d . . . . .
H16A H 0.149770 0.299784 0.362585 0.029 Uiso 1 1 calc R U . . .
C17 C 0.3747(5) 0.4418(3) 0.36562(10) 0.0246(8) Uani 1 1 d . . . . .
C18 C 0.3668(5) 0.4406(3) 0.39987(11) 0.0291(9) Uani 1 1 d . . . . .
H18A H 0.280671 0.476232 0.410804 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4847(6) 0.3874(4) 0.41826(12) 0.0355(10) Uani 1 1 d . . . . .
H19A H 0.477118 0.386286 0.441588 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6119(6) 0.3367(4) 0.40284(13) 0.0391(11) Uani 1 1 d . . . . .
H20A H 0.692438 0.301187 0.415420 0.047 Uiso 1 1 calc R U . . .
C21 C 0.6211(5) 0.3378(3) 0.36901(14) 0.0386(11) Uani 1 1 d . . . . .
H21A H 0.708829 0.303294 0.358232 0.046 Uiso 1 1 calc R U . . .
C22 C 0.5037(5) 0.3889(3) 0.35062(12) 0.0324(10) Uani 1 1 d . . . . .
H22A H 0.511025 0.387900 0.327293 0.039 Uiso 1 1 calc R U . . .
C23 C 0.1290(5) 0.8805(3) 0.35877(10) 0.0235(8) Uani 1 1 d . . . . .
H23A H 0.204380 0.878954 0.339385 0.028 Uiso 1 1 calc R U . . .
C24 C -0.0249(5) 0.9380(3) 0.34741(10) 0.0249(8) Uani 1 1 d . . . . .
C25 C -0.0552(6) 0.9504(3) 0.31411(10) 0.0297(9) Uani 1 1 d . . . . .
H25A H 0.018621 0.921431 0.298547 0.036 Uiso 1 1 calc R U . . .
C26 C -0.1919(6) 1.0045(3) 0.30311(13) 0.0400(12) Uani 1 1 d . . . . .
H26A H -0.209656 1.012918 0.280157 0.048 Uiso 1 1 calc R U . . .
C27 C -0.3017(6) 1.0459(4) 0.32517(14) 0.0428(12) Uani 1 1 d . . . . .
H27A H -0.396206 1.081846 0.317645 0.051 Uiso 1 1 calc R U . . .
C28 C -0.2723(6) 1.0343(4) 0.35871(14) 0.0392(11) Uani 1 1 d . . . . .
H28A H -0.347258 1.062631 0.374169 0.047 Uiso 1 1 calc R U . . .
C29 C -0.1346(5) 0.9817(3) 0.36980(11) 0.0291(9) Uani 1 1 d . . . . .
H29A H -0.114860 0.975468 0.392756 0.035 Uiso 1 1 calc R U . . .
C30 C 0.2174(5) 0.9419(3) 0.38534(10) 0.0242(8) Uani 1 1 d . . . . .
C31 C 0.2518(6) 0.9050(4) 0.41635(12) 0.0346(10) Uani 1 1 d . . . . .
H31A H 0.220611 0.836237 0.422206 0.041 Uiso 1 1 calc R U . . .
C32 C 0.3323(7) 0.9678(4) 0.43932(12) 0.0443(12) Uani 1 1 d . . . . .
H32A H 0.354219 0.941218 0.460688 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3801(6) 1.0668(4) 0.43154(13) 0.0415(12) Uani 1 1 d . . . . .
H33A H 0.434795 1.108876 0.447317 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3476(6) 1.1050(4) 0.40026(12) 0.0361(10) Uani 1 1 d . . . . .
H34A H 0.380473 1.173569 0.394539 0.043 Uiso 1 1 calc R U . . .
C35 C 0.2678(5) 1.0440(3) 0.37749(12) 0.0308(9) Uani 1 1 d . . . . .
H35A H 0.246250 1.070995 0.356160 0.037 Uiso 1 1 calc R U . . .
C36 C 0.6787(5) 0.7646(4) 0.26698(10) 0.0330(9) Uani 1 1 d . . . . .
H36A H 0.796827 0.763348 0.272415 0.040 Uiso 1 1 calc R U . . .
H36B H 0.643416 0.838215 0.265800 0.040 Uiso 1 1 calc R U . . .
C37 C 0.6514(6) 0.7129(4) 0.23398(11) 0.0370(10) Uani 1 1 d . . . . .
H37A H 0.715492 0.749824 0.216905 0.044 Uiso 1 1 calc R U . . .
H37B H 0.534180 0.717632 0.227995 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7034(6) 0.5982(4) 0.23499(13) 0.0442(12) Uani 1 1 d . . . . .
H38A H 0.676125 0.564262 0.213822 0.053 Uiso 1 1 calc R U . . .
H38B H 0.823268 0.593350 0.238287 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6154(6) 0.5430(4) 0.26294(12) 0.0397(11) Uani 1 1 d . . . . .
H39A H 0.496769 0.539651 0.258049 0.048 Uiso 1 1 calc R U . . .
H39B H 0.656933 0.470938 0.264866 0.048 Uiso 1 1 calc R U . . .
C40 C 0.6416(5) 0.5997(3) 0.29516(11) 0.0332(10) Uani 1 1 d . . . . .
H40A H 0.581143 0.563327 0.312857 0.040 Uiso 1 1 calc R U . . .
H40B H 0.759513 0.598352 0.300823 0.040 Uiso 1 1 calc R U . . .
C1A C 0.8325(7) 0.1864(5) 0.46981(17) 0.0599(16) Uani 1 1 d . . . . .
H1AA H 0.777614 0.123063 0.474652 0.072 Uiso 1 1 calc R U . . .
C2A C 0.9601(7) 0.1877(4) 0.44734(14) 0.0467(13) Uani 1 1 d . . . . .
H2AA H 0.991999 0.125510 0.436440 0.056 Uiso 1 1 calc R U . . .
C3A C 1.0400(6) 0.2794(4) 0.44093(11) 0.0407(11) Uani 1 1 d . . . . .
H3AA H 1.127996 0.280632 0.425642 0.049 Uiso 1 1 calc R U . . .
C4A C 0.9935(7) 0.3687(5) 0.45647(13) 0.0465(13) Uani 1 1 d . . . . .
H4AA H 1.050312 0.431755 0.452153 0.056 Uiso 1 1 calc R U . . .
C5A C 0.8658(9) 0.3682(5) 0.47819(13) 0.0580(16) Uani 1 1 d . . . . .
H5AA H 0.832641 0.431065 0.488518 0.070 Uiso 1 1 calc R U . . .
C6A C 0.7857(8) 0.2773(6) 0.48511(15) 0.0648(18) Uani 1 1 d . . . . .
H6AA H 0.697852 0.276852 0.500442 0.078 Uiso 1 1 calc R U . . .
C1B C 0.212(3) 0.6484(17) 0.4681(5) 0.053(5) Uani 0.60(3) 1 d . U P A 1
H1BA H 0.152061 0.663637 0.448586 0.064 Uiso 0.60(3) 1 calc R U P A 1
C2B C 0.136(2) 0.6529(15) 0.4987(6) 0.055(5) Uani 0.60(3) 1 d . U P A 1
H2BA H 0.024378 0.672963 0.499992 0.066 Uiso 0.60(3) 1 calc R U P A 1
C3B C 0.219(3) 0.629(2) 0.5274(7) 0.056(5) Uani 0.60(3) 1 d . U P A 1
H3BA H 0.166934 0.630747 0.548261 0.067 Uiso 0.60(3) 1 calc R U P A 1
C4B C 0.382(3) 0.6019(16) 0.5242(5) 0.054(6) Uani 0.60(3) 1 d . U P A 1
H4BA H 0.442220 0.586131 0.543556 0.065 Uiso 0.60(3) 1 calc R U P A 1
C5B C 0.461(3) 0.5967(15) 0.4949(7) 0.055(5) Uani 0.60(3) 1 d . U P A 1
H5BA H 0.572449 0.576574 0.493807 0.066 Uiso 0.60(3) 1 calc R U P A 1
C6B C 0.374(3) 0.6216(19) 0.4665(5) 0.054(6) Uani 0.60(3) 1 d . U P A 1
H6BA H 0.427418 0.619946 0.445768 0.065 Uiso 0.60(3) 1 calc R U P A 1
C1C C 0.169(4) 0.6785(19) 0.4782(9) 0.050(6) Uani 0.40(3) 1 d . U P A 2
H1CA H 0.080389 0.711587 0.467098 0.060 Uiso 0.40(3) 1 calc R U P A 2
C2C C 0.167(5) 0.669(2) 0.5124(10) 0.064(8) Uani 0.40(3) 1 d . U P A 2
H2CA H 0.079043 0.696904 0.524931 0.077 Uiso 0.40(3) 1 calc R U P A 2
C3C C 0.294(6) 0.620(2) 0.5277(6) 0.055(9) Uani 0.40(3) 1 d . U P A 2
H3CA H 0.292765 0.611077 0.550854 0.066 Uiso 0.40(3) 1 calc R U P A 2
C4C C 0.425(3) 0.5842(19) 0.5095(10) 0.054(8) Uani 0.40(3) 1 d . U P A 2
H4CA H 0.515136 0.551715 0.520185 0.064 Uiso 0.40(3) 1 calc R U P A 2
C5C C 0.424(4) 0.5949(18) 0.4775(8) 0.046(6) Uani 0.40(3) 1 d . U P A 2
H5CA H 0.517046 0.570208 0.465743 0.055 Uiso 0.40(3) 1 calc R U P A 2
C6C C 0.303(5) 0.638(2) 0.4599(8) 0.052(7) Uani 0.40(3) 1 d . U P A 2
H6CA H 0.306382 0.641022 0.436559 0.063 Uiso 0.40(3) 1 calc R U P A 2
H1AL H 0.247(6) 0.655(4) 0.2684(11) 0.036(13) Uiso 1 1 d . . . . .
H2AL H 0.348(6) 0.859(3) 0.2742(10) 0.022(11) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 88.41(15) . . ?
N1 Al1 H1AL 118.4(19) . . ?
N2 Al1 H1AL 119(2) . . ?
N1 Al1 H2AL 117.0(13) . . ?
N2 Al1 H2AL 96.0(15) . . ?
H1AL Al1 H2AL 114(2) . . ?
C3 N1 C1 116.3(3) . . ?
C3 N1 Al1 129.6(3) . . ?
C1 N1 Al1 113.9(2) . . ?
C36 N2 C2 110.8(3) . . ?
C36 N2 C40 108.8(3) . . ?
C2 N2 C40 109.6(3) . . ?
C36 N2 Al1 113.9(3) . . ?
C2 N2 Al1 98.6(2) . . ?
C40 N2 Al1 114.8(3) . . ?
N1 C1 C2 107.2(3) . . ?
N1 C1 H1A 110.3 . . ?
C2 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N2 C2 C1 110.1(3) . . ?
N2 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
N2 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.2 . . ?
C8 C3 C4 119.0(3) . . ?
C8 C3 N1 121.0(3) . . ?
C4 C3 N1 120.0(3) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 C23 121.1(3) . . ?
C3 C4 C23 119.8(3) . . ?
C6 C5 C4 122.6(4) . . ?
C6 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C5 C6 C7 117.9(4) . . ?
C5 C6 C9 120.9(4) . . ?
C7 C6 C9 121.1(4) . . ?
C6 C7 C8 121.7(4) . . ?
C6 C7 H7A 119.1 . . ?
C8 C7 H7A 119.1 . . ?
C7 C8 C3 119.6(4) . . ?
C7 C8 C10 120.2(3) . . ?
C3 C8 C10 120.1(3) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17 C10 C8 115.6(3) . . ?
C17 C10 C11 111.1(3) . . ?
C8 C10 C11 111.9(3) . . ?
C17 C10 H10A 105.8 . . ?
C8 C10 H10A 105.8 . . ?
C11 C10 H10A 105.8 . . ?
C16 C11 C12 118.4(4) . . ?
C16 C11 C10 122.6(4) . . ?
C12 C11 C10 119.0(4) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C13 C14 C15 118.9(4) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C11 C16 C15 120.3(4) . . ?
C11 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C18 C17 C22 117.8(4) . . ?
C18 C17 C10 123.5(4) . . ?
C22 C17 C10 118.7(4) . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C17 121.3(4) . . ?
C21 C22 H22A 119.3 . . ?
C17 C22 H22A 119.3 . . ?
C30 C23 C24 110.7(3) . . ?
C30 C23 C4 115.0(3) . . ?
C24 C23 C4 112.1(3) . . ?
C30 C23 H23A 106.1 . . ?
C24 C23 H23A 106.1 . . ?
C4 C23 H23A 106.1 . . ?
C25 C24 C29 118.4(4) . . ?
C25 C24 C23 119.8(4) . . ?
C29 C24 C23 121.7(4) . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 H27A 120.5 . . ?
C28 C27 H27A 120.5 . . ?
C29 C28 C27 120.7(5) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C24 120.3(4) . . ?
C28 C29 H29A 119.8 . . ?
C24 C29 H29A 119.8 . . ?
C31 C30 C35 117.9(4) . . ?
C31 C30 C23 124.7(4) . . ?
C35 C30 C23 117.4(4) . . ?
C30 C31 C32 120.6(5) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C33 C32 C31 121.1(5) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 119.1(4) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34A 119.8 . . ?
C33 C34 H34A 119.8 . . ?
C34 C35 C30 121.0(4) . . ?
C34 C35 H35A 119.5 . . ?
C30 C35 H35A 119.5 . . ?
N2 C36 C37 110.7(3) . . ?
N2 C36 H36A 109.5 . . ?
C37 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C38 110.9(4) . . ?
C36 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 109.7(4) . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 110.8(4) . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N2 C40 C39 111.7(4) . . ?
N2 C40 H40A 109.3 . . ?
C39 C40 H40A 109.3 . . ?
N2 C40 H40B 109.3 . . ?
C39 C40 H40B 109.3 . . ?
H40A C40 H40B 107.9 . . ?
C6A C1A C2A 119.8(6) . . ?
C6A C1A H1AA 120.1 . . ?
C2A C1A H1AA 120.1 . . ?
C3A C2A C1A 119.5(5) . . ?
C3A C2A H2AA 120.2 . . ?
C1A C2A H2AA 120.2 . . ?
C4A C3A C2A 120.2(5) . . ?
C4A C3A H3AA 119.9 . . ?
C2A C3A H3AA 119.9 . . ?
C3A C4A C5A 120.5(6) . . ?
C3A C4A H4AA 119.8 . . ?
C5A C4A H4AA 119.8 . . ?
C4A C5A C6A 120.1(6) . . ?
C4A C5A H5AA 119.9 . . ?
C6A C5A H5AA 119.9 . . ?
C5A C6A C1A 119.9(5) . . ?
C5A C6A H6AA 120.1 . . ?
C1A C6A H6AA 120.1 . . ?
C6B C1B C2B 118.8(16) . . ?
C6B C1B H1BA 120.6 . . ?
C2B C1B H1BA 120.6 . . ?
C3B C2B C1B 121.8(18) . . ?
C3B C2B H2BA 119.1 . . ?
C1B C2B H2BA 119.1 . . ?
C4B C3B C2B 117(2) . . ?
C4B C3B H3BA 121.7 . . ?
C2B C3B H3BA 121.7 . . ?
C5B C4B C3B 124(3) . . ?
C5B C4B H4BA 118.2 . . ?
C3B C4B H4BA 118.2 . . ?
C4B C5B C6B 118(2) . . ?
C4B C5B H5BA 120.8 . . ?
C6B C5B H5BA 120.8 . . ?
C1B C6B C5B 120.8(17) . . ?
C1B C6B H6BA 119.6 . . ?
C5B C6B H6BA 119.6 . . ?
C2C C1C C6C 120(3) . . ?
C2C C1C H1CA 120.2 . . ?
C6C C1C H1CA 120.2 . . ?
C3C C2C C1C 119(2) . . ?
C3C C2C H2CA 120.5 . . ?
C1C C2C H2CA 120.5 . . ?
C2C C3C C4C 120(2) . . ?
C2C C3C H3CA 119.9 . . ?
C4C C3C H3CA 119.9 . . ?
C5C C4C C3C 119(2) . . ?
C5C C4C H4CA 120.3 . . ?
C3C C4C H4CA 120.3 . . ?
C4C C5C C6C 125(3) . . ?
C4C C5C H5CA 117.4 . . ?
C6C C5C H5CA 117.4 . . ?
C5C C6C C1C 116(3) . . ?
C5C C6C H6CA 121.8 . . ?
C1C C6C H6CA 121.8 . . ?
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 N1 1.818(3) . ?
Al1 N2 2.004(3) . ?
Al1 H1AL 1.50(5) . ?
Al1 H2AL 1.80(4) . ?
N1 C3 1.417(5) . ?
N1 C1 1.460(5) . ?
N2 C36 1.490(5) . ?
N2 C2 1.493(5) . ?
N2 C40 1.496(5) . ?
C1 C2 1.529(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.414(5) . ?
C3 C4 1.414(5) . ?
C4 C5 1.393(5) . ?
C4 C23 1.535(5) . ?
C5 C6 1.384(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.392(6) . ?
C6 C9 1.511(5) . ?
C7 C8 1.393(5) . ?
C7 H7A 0.9500 . ?
C8 C10 1.527(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C17 1.525(6) . ?
C10 C11 1.529(5) . ?
C10 H10A 1.0000 . ?
C11 C16 1.390(6) . ?
C11 C12 1.396(6) . ?
C12 C13 1.382(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(6) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(6) . ?
C17 C22 1.394(6) . ?
C18 C19 1.397(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.377(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.377(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(7) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C30 1.520(6) . ?
C23 C24 1.530(6) . ?
C23 H23A 1.0000 . ?
C24 C25 1.385(6) . ?
C24 C29 1.395(6) . ?
C25 C26 1.389(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.376(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.392(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(6) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.375(6) . ?
C30 C35 1.411(6) . ?
C31 C32 1.398(7) . ?
C31 H31A 0.9500 . ?
C32 C33 1.369(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.388(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(6) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.513(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.535(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.520(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.514(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C1A C6A 1.378(10) . ?
C1A C2A 1.386(9) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.372(8) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.365(8) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.366(8) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.369(10) . ?
C5A H5AA 0.9500 . ?
C6A H6AA 0.9500 . ?
C1B C6B 1.37(2) . ?
C1B C2B 1.39(2) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.38(3) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.38(2) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.35(2) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.39(2) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
C1C C2C 1.40(4) . ?
C1C C6C 1.42(4) . ?
C1C H1CA 0.9500 . ?
C2C C3C 1.36(4) . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.38(3) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.31(3) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.34(3) . ?
C5C H5CA 0.9500 . ?
C6C H6CA 0.9500 . ?
