#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:51:57 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303788 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/97/7719736.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_7719736
loop_
_publ_author_name
'Acuña, Alejandra'
'Villegas-Escobar, Nery'
'Gómez Zamorano, Fernando'
'Keim-Gyllen, Nicole'
'Mallet-Ladeira, Sonia'
'Maerten, Eddy'
'Madec, David'
'Rojas, René S'
_publ_section_title
;
 Tetra- and penta-coordinated aluminum complexes with bis-amidine ligands
 and their reactivity for efficient CO₂ transformation to
 cyclic carbonates.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17180
_journal_page_last               17188
_journal_paper_doi               10.1039/d5dt02221e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C36 H42 Al2 I4 N4, 2(C6 H6)'
_chemical_formula_sum            'C48 H54 Al2 I4 N4'
_chemical_formula_weight         1248.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2025-07-31 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.3060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0156(3)
_cell_length_b                   13.0496(3)
_cell_length_c                   29.8921(7)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.30
_cell_measurement_theta_min      2.75
_cell_volume                     5023.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  triumph
_diffrn_radiation_source         'fine focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            104161
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.217
_diffrn_reflns_theta_min         2.589
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.551
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         19179
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0282P)²+5.5749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.089
_reflns_Friedel_coverage         0
_reflns_number_gt                12034
_reflns_number_total             19179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02221e2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7719735--7719736.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7719736
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.64660(6) 0.82070(7) 0.64858(3) 0.02746(17) Uani 1 1 d . . . . .
Al2 Al 0.80859(6) 0.48808(6) 0.64351(3) 0.02433(16) Uani 1 1 d . . . . .
C1 C 0.6627(2) 0.6937(2) 0.73210(9) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.5947(2) 0.7393(2) 0.75735(10) 0.0362(7) Uani 1 1 d . . . . .
H2 H 0.537795 0.777204 0.7422 0.043 Uiso 1 1 calc R U . . .
C3 C 0.6067(3) 0.7317(3) 0.80448(11) 0.0429(8) Uani 1 1 d . . . . .
H3 H 0.556723 0.761522 0.820769 0.051 Uiso 1 1 calc R U . . .
C4 C 0.6896(3) 0.6818(2) 0.82668(10) 0.0381(7) Uani 1 1 d . . . . .
H4 H 0.69695 0.675523 0.858646 0.046 Uiso 1 1 calc R U . . .
C5 C 0.7662(2) 0.6383(2) 0.80277(9) 0.0295(6) Uani 1 1 d . . . . .
C6 C 0.8527(3) 0.5901(2) 0.82778(9) 0.0353(7) Uani 1 1 d . . . . .
H6 H 0.861093 0.591153 0.859878 0.042 Uiso 1 1 calc R U . . .
C7 C 0.9249(3) 0.5417(2) 0.80626(10) 0.0356(7) Uani 1 1 d . . . . .
H7 H 0.982827 0.508305 0.823123 0.043 Uiso 1 1 calc R U . . .
C8 C 0.9120(2) 0.5421(2) 0.75906(9) 0.0293(6) Uani 1 1 d . . . . .
H8 H 0.959627 0.504294 0.744274 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8335(2) 0.59480(19) 0.73298(8) 0.0230(5) Uani 1 1 d . . . . .
C10 C 0.7537(2) 0.64290(19) 0.75407(8) 0.0236(5) Uani 1 1 d . . . . .
C11 C 0.5359(2) 0.6893(2) 0.66489(9) 0.0264(5) Uani 1 1 d . . . . .
C12 C 0.4685(2) 0.5965(2) 0.67418(11) 0.0349(6) Uani 1 1 d . . . . .
C13 C 0.4426(3) 0.5384(3) 0.62886(13) 0.0497(9) Uani 1 1 d . . . . .
H13A H 0.507164 0.520543 0.617397 0.075 Uiso 1 1 calc R U . . .
H13B H 0.400084 0.582139 0.606836 0.075 Uiso 1 1 calc R U . . .
H13C H 0.404214 0.4757 0.633626 0.075 Uiso 1 1 calc R U . . .
C14 C 0.3673(3) 0.6282(3) 0.69036(14) 0.0506(9) Uani 1 1 d . . . . .
H14A H 0.326166 0.566996 0.694619 0.076 Uiso 1 1 calc R U . . .
H14B H 0.327845 0.672927 0.66776 0.076 Uiso 1 1 calc R U . . .
H14C H 0.38279 0.665065 0.719112 0.076 Uiso 1 1 calc R U . . .
C15 C 0.5260(3) 0.5210(3) 0.70838(13) 0.0452(8) Uani 1 1 d . . . . .
H15A H 0.535797 0.552095 0.738537 0.068 Uiso 1 1 calc R U . . .
H15B H 0.593781 0.504579 0.699619 0.068 Uiso 1 1 calc R U . . .
H15C H 0.484989 0.458103 0.708821 0.068 Uiso 1 1 calc R U . . .
C16 C 0.4146(2) 0.7829(2) 0.60557(10) 0.0313(6) Uani 1 1 d . . . . .
C17 C 0.3412(2) 0.8454(2) 0.62231(11) 0.0356(7) Uani 1 1 d . . . . .
C18 C 0.2488(2) 0.8678(3) 0.59417(12) 0.0428(8) Uani 1 1 d . . . . .
H18 H 0.198004 0.909337 0.605183 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2301(3) 0.8303(3) 0.55049(13) 0.0492(9) Uani 1 1 d . . . . .
H19 H 0.165951 0.844333 0.531988 0.059 Uiso 1 1 calc R U . . .
C20 C 0.3050(3) 0.7724(3) 0.53385(12) 0.0457(8) Uani 1 1 d . . . . .
H20 H 0.292496 0.748425 0.503541 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3992(2) 0.7484(3) 0.56092(11) 0.0369(7) Uani 1 1 d . . . . .
C22 C 0.3607(3) 0.8927(3) 0.66897(12) 0.0461(8) Uani 1 1 d . . . . .
H22A H 0.381634 0.839163 0.691418 0.069 Uiso 1 1 calc R U . . .
H22B H 0.296957 0.925671 0.675654 0.069 Uiso 1 1 calc R U . . .
H22C H 0.41601 0.943966 0.670052 0.069 Uiso 1 1 calc R U . . .
C23 C 0.4795(3) 0.6890(3) 0.54013(12) 0.0494(9) Uani 1 1 d . . . . .
H23A H 0.447415 0.627773 0.525132 0.074 Uiso 1 1 calc R U . . .
H23B H 0.535845 0.66858 0.56382 0.074 Uiso 1 1 calc R U . . .
H23C H 0.507507 0.732108 0.517901 0.074 Uiso 1 1 calc R U . . .
C24 C 0.9343(2) 0.6084(2) 0.67216(8) 0.0231(5) Uani 1 1 d . . . . .
C25 C 1.0128(2) 0.6927(2) 0.68968(9) 0.0284(6) Uani 1 1 d . . . . .
C26 C 1.0414(3) 0.7536(3) 0.64891(11) 0.0438(8) Uani 1 1 d . . . . .
H26A H 1.077624 0.70852 0.630123 0.066 Uiso 1 1 calc R U . . .
H26B H 1.086745 0.811041 0.659811 0.066 Uiso 1 1 calc R U . . .
H26C H 0.977968 0.779953 0.630934 0.066 Uiso 1 1 calc R U . . .
C27 C 1.1128(2) 0.6465(3) 0.71528(12) 0.0410(8) Uani 1 1 d . . . . .
H27A H 1.097759 0.614564 0.743288 0.062 Uiso 1 1 calc R U . . .
H27B H 1.164565 0.700784 0.722572 0.062 Uiso 1 1 calc R U . . .
H27C H 1.139971 0.594701 0.696343 0.062 Uiso 1 1 calc R U . . .
C28 C 0.9673(2) 0.7705(2) 0.72009(11) 0.0347(6) Uani 1 1 d . . . . .
H28A H 0.899253 0.793487 0.705151 0.052 Uiso 1 1 calc R U . . .
H28B H 1.014074 0.829457 0.725498 0.052 Uiso 1 1 calc R U . . .
H28C H 0.95966 0.738058 0.748992 0.052 Uiso 1 1 calc R U . . .
C29 C 1.0287(2) 0.5199(2) 0.61509(9) 0.0260(5) Uani 1 1 d . . . . .
C30 C 1.0318(2) 0.5655(2) 0.57288(10) 0.0306(6) Uani 1 1 d . . . . .
C31 C 1.1129(3) 0.5395(3) 0.54937(10) 0.0383(7) Uani 1 1 d . . . . .
H31 H 1.116944 0.570561 0.520944 0.046 Uiso 1 1 calc R U . . .
C32 C 1.1877(2) 0.4690(3) 0.56668(11) 0.0414(8) Uani 1 1 d . . . . .
H32 H 1.243241 0.453066 0.550476 0.05 Uiso 1 1 calc R U . . .
C33 C 1.1813(2) 0.4224(3) 0.60726(11) 0.0369(7) Uani 1 1 d . . . . .
H33 H 1.232212 0.373018 0.618553 0.044 Uiso 1 1 calc R U . . .
C35 C 0.9516(3) 0.6419(2) 0.55188(10) 0.0376(7) Uani 1 1 d . . . . .
H35C H 0.898481 0.650869 0.571676 0.056 Uiso 1 1 calc R U . . .
H35B H 0.919073 0.616451 0.522358 0.056 Uiso 1 1 calc R U . . .
H35A H 0.985322 0.707792 0.548006 0.056 Uiso 1 1 calc R U . . .
C36 C 1.0946(3) 0.3873(3) 0.67514(11) 0.0391(7) Uani 1 1 d . . . . .
H36A H 1.155811 0.34343 0.682424 0.059 Uiso 1 1 calc R U . . .
H36C H 1.031854 0.34481 0.67095 0.059 Uiso 1 1 calc R U . . .
H36B H 1.091139 0.43575 0.69993 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1037(4) 0.7988(4) 0.42369(15) 0.0716(13) Uani 1 1 d . . . . .
H37 H 0.15646 0.757644 0.413956 0.086 Uiso 1 1 calc R U . . .
C42 C 0.0226(4) 0.7538(3) 0.44063(15) 0.0666(12) Uani 1 1 d . . . . .
H42 H 0.019089 0.681237 0.442645 0.08 Uiso 1 1 calc R U . . .
C41 C -0.0527(4) 0.8124(4) 0.45455(14) 0.0636(12) Uani 1 1 d . . . . .
H41 H -0.109471 0.780657 0.465827 0.076 Uiso 1 1 calc R U . . .
C40 C -0.0474(4) 0.9176(4) 0.45245(14) 0.0614(11) Uani 1 1 d . . . . .
H40 H -0.099769 0.958514 0.462617 0.074 Uiso 1 1 calc R U . . .
C39 C 0.0335(4) 0.9626(3) 0.43567(16) 0.0686(13) Uani 1 1 d . . . . .
H39 H 0.037461 1.035211 0.434381 0.082 Uiso 1 1 calc R U . . .
C38 C 0.1086(4) 0.9047(4) 0.42074(16) 0.0758(14) Uani 1 1 d . . . . .
H38 H 0.163926 0.936476 0.408429 0.091 Uiso 1 1 calc R U . . .
C34 C 1.1022(2) 0.4455(2) 0.63236(10) 0.0300(6) Uani 1 1 d . . . . .
C43 C 0.6359(8) 0.6056(8) 0.9558(3) 0.0675(19) Uani 0.605(8) 1 d D U P A 1
H43 H 0.696414 0.568687 0.968013 0.081 Uiso 0.605(8) 1 calc R U P A 1
C44 C 0.6415(7) 0.7087(8) 0.9488(3) 0.0631(18) Uani 0.605(8) 1 d D U P A 1
H44 H 0.705301 0.743045 0.958255 0.076 Uiso 0.605(8) 1 calc R U P A 1
C45 C 0.5594(9) 0.7634(7) 0.9288(3) 0.0652(18) Uani 0.605(8) 1 d D U P A 1
H45 H 0.565655 0.834798 0.923675 0.078 Uiso 0.605(8) 1 calc R U P A 1
C46 C 0.4666(9) 0.7139(10) 0.9160(4) 0.077(2) Uani 0.605(8) 1 d D U P A 1
H46 H 0.409257 0.751645 0.901088 0.093 Uiso 0.605(8) 1 calc R U P A 1
C47 C 0.4541(8) 0.6079(10) 0.9246(4) 0.087(2) Uani 0.605(8) 1 d D U P A 1
H47 H 0.389047 0.5746 0.916802 0.104 Uiso 0.605(8) 1 calc R U P A 1
C48 C 0.5422(10) 0.5546(7) 0.9450(4) 0.080(2) Uani 0.605(8) 1 d D U P A 1
H48 H 0.537575 0.483577 0.951462 0.096 Uiso 0.605(8) 1 calc R U P A 1
C43' C 0.6402(12) 0.6476(15) 0.9529(6) 0.069(2) Uani 0.395(8) 1 d D U P A 2
H43' H 0.711937 0.645909 0.964821 0.082 Uiso 0.395(8) 1 calc R U P A 2
C44' C 0.5980(13) 0.7358(12) 0.9346(6) 0.068(2) Uani 0.395(8) 1 d D U P A 2
H44' H 0.642689 0.793399 0.935054 0.082 Uiso 0.395(8) 1 calc R U P A 2
C45' C 0.4997(15) 0.7490(11) 0.9161(6) 0.066(2) Uani 0.395(8) 1 d D U P A 2
H45' H 0.47372 0.812819 0.904007 0.08 Uiso 0.395(8) 1 calc R U P A 2
C46' C 0.4389(11) 0.6633(15) 0.9158(5) 0.078(3) Uani 0.395(8) 1 d D U P A 2
H46' H 0.369907 0.666021 0.900299 0.094 Uiso 0.395(8) 1 calc R U P A 2
C47' C 0.4751(14) 0.5692(12) 0.9379(6) 0.084(2) Uani 0.395(8) 1 d D U P A 2
H47' H 0.428518 0.514579 0.941215 0.1 Uiso 0.395(8) 1 calc R U P A 2
C48' C 0.5814(15) 0.5607(12) 0.9544(6) 0.078(2) Uani 0.395(8) 1 d D U P A 2
H48' H 0.611055 0.497996 0.966103 0.094 Uiso 0.395(8) 1 calc R U P A 2
I1 I 0.67825(2) 0.98005(2) 0.69463(2) 0.05311(7) Uani 1 1 d . . . . .
I2 I 0.74359(2) 0.82525(2) 0.58286(2) 0.04379(6) Uani 1 1 d . . . . .
I3 I 0.70384(2) 0.48733(2) 0.56656(2) 0.03782(5) Uani 1 1 d . . . . .
I4 I 0.77731(2) 0.32517(2) 0.68341(2) 0.04114(6) Uani 1 1 d . . . . .
N1 N 0.63744(17) 0.70151(18) 0.68392(7) 0.0257(5) Uani 1 1 d . . . . .
N2 N 0.51100(17) 0.76343(18) 0.63466(8) 0.0278(5) Uani 1 1 d . . . . .
N3 N 0.83714(16) 0.59782(17) 0.68529(7) 0.0223(4) Uani 1 1 d . . . . .
N4 N 0.94418(16) 0.53966(16) 0.64020(7) 0.0232(4) Uani 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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 70.66(10) . . ?
N1 Al1 C11 35.93(10) . . ?
N2 Al1 C11 34.74(9) . . ?
N1 Al1 I2 122.74(8) . . ?
N2 Al1 I2 113.38(8) . . ?
C11 Al1 I2 125.58(7) . . ?
N1 Al1 I1 113.30(8) . . ?
N2 Al1 I1 121.40(8) . . ?
C11 Al1 I1 123.66(7) . . ?
I2 Al1 I1 110.74(3) . . ?
N3 Al2 N4 70.93(9) . . ?
N3 Al2 C24 36.29(9) . . ?
N4 Al2 C24 34.65(9) . . ?
N3 Al2 I3 129.53(8) . . ?
N4 Al2 I3 109.88(7) . . ?
C24 Al2 I3 126.83(7) . . ?
N3 Al2 I4 110.92(7) . . ?
N4 Al2 I4 122.78(8) . . ?
C24 Al2 I4 123.35(7) . . ?
I3 Al2 I4 109.33(3) . . ?
C2 C1 C10 120.2(3) . . ?
C2 C1 N1 116.6(3) . . ?
C10 C1 N1 123.3(2) . . ?
C1 C2 C3 122.3(3) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 H2 118.8 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.4(3) . . ?
C6 C5 C10 121.4(3) . . ?
C4 C5 C10 120.2(3) . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 123.1(3) . . ?
C9 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
C8 C9 N3 116.7(2) . . ?
C8 C9 C10 119.6(2) . . ?
N3 C9 C10 123.7(2) . . ?
C1 C10 C9 127.2(2) . . ?
C1 C10 C5 116.6(2) . . ?
C9 C10 C5 116.2(2) . . ?
N2 C11 N1 108.8(2) . . ?
N2 C11 C12 127.1(2) . . ?
N1 C11 C12 123.7(2) . . ?
N2 C11 Al1 54.70(14) . . ?
N1 C11 Al1 54.16(13) . . ?
C12 C11 Al1 175.5(2) . . ?
C14 C12 C15 108.8(3) . . ?
C14 C12 C11 112.5(3) . . ?
C15 C12 C11 112.9(3) . . ?
C14 C12 C13 108.8(3) . . ?
C15 C12 C13 107.0(3) . . ?
C11 C12 C13 106.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.2(3) . . ?
C21 C16 N2 120.8(3) . . ?
C17 C16 N2 117.8(3) . . ?
C18 C17 C16 118.6(3) . . ?
C18 C17 C22 119.0(3) . . ?
C16 C17 C22 122.3(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C16 C21 C20 118.1(3) . . ?
C16 C21 C23 123.3(3) . . ?
C20 C21 C23 118.5(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N4 C24 N3 108.8(2) . . ?
N4 C24 C25 126.7(2) . . ?
N3 C24 C25 124.3(2) . . ?
N4 C24 Al2 54.50(13) . . ?
N3 C24 Al2 54.36(13) . . ?
C25 C24 Al2 176.59(19) . . ?
C27 C25 C28 109.6(2) . . ?
C27 C25 C24 111.2(2) . . ?
C28 C25 C24 112.3(2) . . ?
C27 C25 C26 108.2(3) . . ?
C28 C25 C26 106.5(3) . . ?
C24 C25 C26 108.8(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 121.1(3) . . ?
C30 C29 N4 121.1(2) . . ?
C34 C29 N4 117.5(2) . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 C35 118.7(3) . . ?
C29 C30 C35 123.0(3) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C31 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C32 C33 C34 121.6(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C30 C35 H35C 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35C C35 H35B 109.5 . . ?
C30 C35 H35A 109.5 . . ?
H35C C35 H35A 109.5 . . ?
H35B C35 H35A 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C42 C37 C38 119.8(5) . . ?
C42 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C41 C42 C37 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C39 C40 C41 119.6(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C38 C39 C40 120.7(4) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C39 C38 C37 119.4(5) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C33 C34 C29 117.9(3) . . ?
C33 C34 C36 119.6(3) . . ?
C29 C34 C36 122.4(3) . . ?
C44 C43 C48 120.2(9) . . ?
C44 C43 H43 119.9 . . ?
C48 C43 H43 119.9 . . ?
C45 C44 C43 122.1(9) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 118.8(9) . . ?
C44 C45 H45 120.6 . . ?
C46 C45 H45 120.6 . . ?
C45 C46 C47 121.8(9) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C48 C47 C46 117.0(9) . . ?
C48 C47 H47 121.5 . . ?
C46 C47 H47 121.5 . . ?
C43 C48 C47 119.9(9) . . ?
C43 C48 H48 120 . . ?
C47 C48 H48 120 . . ?
C44' C43' C48' 121.2(13) . . ?
C44' C43' H43' 119.4 . . ?
C48' C43' H43' 119.4 . . ?
C45' C44' C43' 126.0(14) . . ?
C45' C44' H44' 117 . . ?
C43' C44' H44' 117 . . ?
C44' C45' C46' 114.6(14) . . ?
C44' C45' H45' 122.7 . . ?
C46' C45' H45' 122.7 . . ?
C45' C46' C47' 122.9(13) . . ?
C45' C46' H46' 118.5 . . ?
C47' C46' H46' 118.6 . . ?
C48' C47' C46' 117.9(13) . . ?
C48' C47' H47' 121.1 . . ?
C46' C47' H47' 121 . . ?
C43' C48' C47' 116.7(13) . . ?
C43' C48' H48' 121.6 . . ?
C47' C48' H48' 121.6 . . ?
C11 N1 C1 118.4(2) . . ?
C11 N1 Al1 89.91(17) . . ?
C1 N1 Al1 126.53(18) . . ?
C11 N2 C16 130.0(2) . . ?
C11 N2 Al1 90.57(17) . . ?
C16 N2 Al1 139.5(2) . . ?
C24 N3 C9 116.6(2) . . ?
C24 N3 Al2 89.36(15) . . ?
C9 N3 Al2 126.95(17) . . ?
C24 N4 C29 130.9(2) . . ?
C24 N4 Al2 90.86(16) . . ?
C29 N4 Al2 138.27(18) . . ?
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 1.894(2) . ?
Al1 N2 1.906(2) . ?
Al1 C11 2.336(3) . ?
Al1 I2 2.4847(9) . ?
Al1 I1 2.4949(9) . ?
Al2 N3 1.901(2) . ?
Al2 N4 1.905(2) . ?
Al2 C24 2.339(3) . ?
Al2 I3 2.4987(8) . ?
Al2 I4 2.4996(8) . ?
C1 C2 1.378(4) . ?
C1 C10 1.431(4) . ?
C1 N1 1.434(3) . ?
C2 C3 1.398(4) . ?
C2 H2 0.95 . ?
C3 C4 1.350(5) . ?
C3 H3 0.95 . ?
C4 C5 1.427(4) . ?
C4 H4 0.95 . ?
C5 C6 1.407(4) . ?
C5 C10 1.442(4) . ?
C6 C7 1.367(5) . ?
C6 H6 0.95 . ?
C7 C8 1.396(4) . ?
C7 H7 0.95 . ?
C8 C9 1.376(4) . ?
C8 H8 0.95 . ?
C9 N3 1.433(3) . ?
C9 C10 1.436(4) . ?
C11 N2 1.331(3) . ?
C11 N1 1.371(3) . ?
C11 C12 1.544(4) . ?
C12 C14 1.525(4) . ?
C12 C15 1.534(4) . ?
C12 C13 1.547(5) . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C21 1.396(4) . ?
C16 C17 1.402(4) . ?
C16 N2 1.442(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.513(5) . ?
C18 C19 1.382(5) . ?
C18 H18 0.95 . ?
C19 C20 1.382(5) . ?
C19 H19 0.95 . ?
C20 C21 1.404(4) . ?
C20 H20 0.95 . ?
C21 C23 1.505(5) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N4 1.330(3) . ?
C24 N3 1.385(3) . ?
C24 C25 1.540(4) . ?
C25 C27 1.534(4) . ?
C25 C28 1.537(4) . ?
C25 C26 1.545(4) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.401(4) . ?
C29 C34 1.408(4) . ?
C29 N4 1.441(3) . ?
C30 C31 1.392(4) . ?
C30 C35 1.512(4) . ?
C31 C32 1.384(5) . ?
C31 H31 0.95 . ?
C32 C33 1.370(5) . ?
C32 H32 0.95 . ?
C33 C34 1.393(4) . ?
C33 H33 0.95 . ?
C35 H35C 0.98 . ?
C35 H35B 0.98 . ?
C35 H35A 0.98 . ?
C36 C34 1.503(4) . ?
C36 H36A 0.98 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C37 C42 1.367(7) . ?
C37 C38 1.387(7) . ?
C37 H37 0.95 . ?
C42 C41 1.355(7) . ?
C42 H42 0.95 . ?
C41 C40 1.376(6) . ?
C41 H41 0.95 . ?
C40 C39 1.363(7) . ?
C40 H40 0.95 . ?
C39 C38 1.361(7) . ?
C39 H39 0.95 . ?
C38 H38 0.95 . ?
C43 C44 1.365(11) . ?
C43 C48 1.386(12) . ?
C43 H43 0.95 . ?
C44 C45 1.351(11) . ?
C44 H44 0.95 . ?
C45 C46 1.374(13) . ?
C45 H45 0.95 . ?
C46 C47 1.421(14) . ?
C46 H46 0.95 . ?
C47 C48 1.403(12) . ?
C47 H47 0.95 . ?
C48 H48 0.95 . ?
C43' C44' 1.356(16) . ?
C43' C48' 1.373(15) . ?
C43' H43' 0.95 . ?
C44' C45' 1.330(16) . ?
C44' H44' 0.95 . ?
C45' C46' 1.369(16) . ?
C45' H45' 0.95 . ?
C46' C47' 1.442(16) . ?
C46' H46' 0.95 . ?
C47' C48' 1.404(16) . ?
C47' H47' 0.95 . ?
C48' H48' 0.95 . ?
