#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:51:57 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303788 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/97/7719735.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_7719735
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         '2(C40 H54 Al2 N4), C H2 Cl2'
_chemical_formula_sum            'C81 H110 Al4 Cl2 N8'
_chemical_formula_weight         1374.59
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                97.990(2)
_cell_angle_beta                 90.083(2)
_cell_angle_gamma                93.983(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6197(8)
_cell_length_b                   16.5022(10)
_cell_length_c                   18.7841(12)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.50
_cell_volume                     4170.5(4)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        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 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 3'
_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  0.0721
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            91796
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         2.499
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.084
_refine_diff_density_min         -0.76
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         15233
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1351P)²+4.1536P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2087
_refine_ls_wR_factor_ref         0.2388
_reflns_Friedel_coverage         0
_reflns_number_gt                10673
_reflns_number_total             15233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02221e2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7719735--7719736.cif.'
_cod_database_code               7719735
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 0.2613(2) 0.91642(18) 0.48311(16) 0.0290(6) Uani 1 1 d . . . . .
C2 C 0.2679(3) 0.8708(2) 0.53952(18) 0.0398(8) Uani 1 1 d . . . . .
H2 H 0.268152 0.81285 0.528607 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2742(3) 0.9061(2) 0.61145(18) 0.0453(8) Uani 1 1 d . . . . .
H3 H 0.282307 0.872819 0.648174 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2686(3) 0.9889(2) 0.62867(18) 0.0410(8) Uani 1 1 d . . . . .
H4 H 0.273927 1.013311 0.677505 0.049 Uiso 1 1 calc R U . . .
C5 C 0.2547(2) 1.03848(19) 0.57403(16) 0.0313(6) Uani 1 1 d . . . . .
C6 C 0.2452(2) 1.1235(2) 0.59434(18) 0.0372(7) Uani 1 1 d . . . . .
H6 H 0.246164 1.145524 0.643851 0.045 Uiso 1 1 calc R U . . .
C7 C 0.2347(3) 1.1737(2) 0.54419(19) 0.0412(8) Uani 1 1 d . . . . .
H7 H 0.229796 1.230868 0.558175 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2313(3) 1.14070(19) 0.47177(18) 0.0381(7) Uani 1 1 d . . . . .
H8 H 0.225761 1.176852 0.437006 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2356(2) 1.05806(17) 0.44801(15) 0.0279(6) Uani 1 1 d . . . . .
C10 C 0.2506(2) 1.00280(17) 0.49933(15) 0.0262(6) Uani 1 1 d . . . . .
C11 C 0.3209(2) 0.80911(17) 0.39780(15) 0.0282(6) Uani 1 1 d . . . . .
C12 C 0.4311(2) 0.81429(19) 0.41441(19) 0.0371(7) Uani 1 1 d . . . . .
C13 C 0.4875(3) 0.7925(2) 0.3440(2) 0.0533(10) Uani 1 1 d . . . . .
H13A H 0.469831 0.735206 0.324036 0.08 Uiso 1 1 calc R U . . .
H13B H 0.558423 0.799852 0.353873 0.08 Uiso 1 1 calc R U . . .
H13C H 0.469945 0.828427 0.309307 0.08 Uiso 1 1 calc R U . . .
C14 C 0.4704(3) 0.9018(2) 0.4469(2) 0.0453(8) Uani 1 1 d . . . . .
H14A H 0.454348 0.940713 0.41442 0.068 Uiso 1 1 calc R U . . .
H14B H 0.541923 0.903309 0.453267 0.068 Uiso 1 1 calc R U . . .
H14C H 0.439706 0.916802 0.493606 0.068 Uiso 1 1 calc R U . . .
C15 C 0.4563(3) 0.7534(2) 0.4656(2) 0.0566(11) Uani 1 1 d . . . . .
H15A H 0.422552 0.766686 0.511357 0.085 Uiso 1 1 calc R U . . .
H15B H 0.527589 0.757359 0.474196 0.085 Uiso 1 1 calc R U . . .
H15C H 0.434886 0.697536 0.443905 0.085 Uiso 1 1 calc R U . . .
C16 C 0.1047(3) 0.8129(3) 0.2691(2) 0.0585(10) Uani 1 1 d . . . . .
H16A H 0.150615 0.849968 0.246838 0.088 Uiso 1 1 calc R U . . .
H16B H 0.039105 0.834002 0.27097 0.088 Uiso 1 1 calc R U . . .
H16C H 0.101559 0.758254 0.240688 0.088 Uiso 1 1 calc R U . . .
C17 C 0.0521(3) 0.7814(3) 0.4379(2) 0.0552(10) Uani 1 1 d . . . . .
H17A H 0.019518 0.726739 0.423186 0.083 Uiso 1 1 calc R U . . .
H17B H 0.003007 0.822406 0.441764 0.083 Uiso 1 1 calc R U . . .
H17C H 0.084714 0.782724 0.484639 0.083 Uiso 1 1 calc R U . . .
C18 C 0.2954(2) 0.66606(17) 0.33035(16) 0.0297(6) Uani 1 1 d . . . . .
C19 C 0.3240(2) 0.65138(19) 0.25853(17) 0.0341(7) Uani 1 1 d . . . . .
C20 C 0.3458(2) 0.5723(2) 0.22960(19) 0.0408(8) Uani 1 1 d . . . . .
H20 H 0.367903 0.56218 0.181436 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3359(3) 0.5087(2) 0.2697(2) 0.0437(8) Uani 1 1 d . . . . .
H21 H 0.352595 0.455389 0.249747 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3014(3) 0.52268(19) 0.3392(2) 0.0422(8) Uani 1 1 d . . . . .
H22 H 0.291743 0.477935 0.365865 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2805(2) 0.60116(19) 0.37120(17) 0.0350(7) Uani 1 1 d . . . . .
C24 C 0.3300(3) 0.7174(2) 0.2105(2) 0.0525(10) Uani 1 1 d . . . . .
H24A H 0.396504 0.722472 0.191039 0.079 Uiso 1 1 calc R U . . .
H24B H 0.314956 0.769742 0.238307 0.079 Uiso 1 1 calc R U . . .
H24C H 0.282321 0.702942 0.170831 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2410(3) 0.6132(2) 0.4463(2) 0.0519(9) Uani 1 1 d . . . . .
H25A H 0.236555 0.560685 0.465195 0.078 Uiso 1 1 calc R U . . .
H25B H 0.175458 0.634139 0.44557 0.078 Uiso 1 1 calc R U . . .
H25C H 0.285246 0.652708 0.476965 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1647(2) 1.06577(17) 0.33152(15) 0.0294(6) Uani 1 1 d . . . . .
C27 C 0.0541(2) 1.0696(2) 0.34804(17) 0.0357(7) Uani 1 1 d . . . . .
C28 C -0.0053(3) 1.0245(3) 0.2822(2) 0.0499(9) Uani 1 1 d . . . . .
H28A H 0.014313 0.968097 0.271575 0.075 Uiso 1 1 calc R U . . .
H28B H 0.008 1.053144 0.240539 0.075 Uiso 1 1 calc R U . . .
H28C H -0.075729 1.023691 0.292846 0.075 Uiso 1 1 calc R U . . .
C29 C 0.0237(3) 1.1583(2) 0.3618(2) 0.0516(9) Uani 1 1 d . . . . .
H29A H -0.046992 1.158069 0.371629 0.077 Uiso 1 1 calc R U . . .
H29B H 0.038036 1.185246 0.319326 0.077 Uiso 1 1 calc R U . . .
H29C H 0.060566 1.188156 0.403317 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0241(3) 1.0258(2) 0.41224(19) 0.0453(8) Uani 1 1 d . . . . .
H30A H 0.050593 0.971608 0.40651 0.068 Uiso 1 1 calc R U . . .
H30B H -0.047873 1.019515 0.414584 0.068 Uiso 1 1 calc R U . . .
H30C H 0.050321 1.058303 0.456688 0.068 Uiso 1 1 calc R U . . .
C31 C 0.4308(3) 1.1393(3) 0.3523(2) 0.0542(10) Uani 1 1 d . . . . .
H31A H 0.39719 1.18948 0.36707 0.081 Uiso 1 1 calc R U . . .
H31B H 0.482559 1.150275 0.318025 0.081 Uiso 1 1 calc R U . . .
H31C H 0.460154 1.121342 0.394583 0.081 Uiso 1 1 calc R U . . .
C32 C 0.3888(3) 0.9652(3) 0.2413(2) 0.0591(11) Uani 1 1 d . . . . .
H32A H 0.449562 0.949263 0.261796 0.089 Uiso 1 1 calc R U . . .
H32B H 0.402921 0.984231 0.194992 0.089 Uiso 1 1 calc R U . . .
H32C H 0.340445 0.917915 0.234215 0.089 Uiso 1 1 calc R U . . .
C33 C 0.1724(2) 1.1205(2) 0.21379(16) 0.0356(7) Uani 1 1 d . . . . .
C34 C 0.1726(3) 1.2062(2) 0.2175(2) 0.0445(8) Uani 1 1 d . . . . .
C35 C 0.1388(3) 1.2383(3) 0.1578(2) 0.0628(12) Uani 1 1 d . . . . .
H35 H 0.136497 1.296038 0.16013 0.075 Uiso 1 1 calc R U . . .
C36 C 0.1088(3) 1.1888(3) 0.0960(3) 0.0692(13) Uani 1 1 d . . . . .
H36 H 0.084924 1.212066 0.056382 0.083 Uiso 1 1 calc R U . . .
C37 C 0.1133(3) 1.1049(3) 0.0913(2) 0.0630(12) Uani 1 1 d . . . . .
H37 H 0.093789 1.070843 0.04784 0.076 Uiso 1 1 calc R U . . .
C38 C 0.1465(3) 1.0690(2) 0.14976(18) 0.0452(8) Uani 1 1 d . . . . .
C39 C 0.2115(3) 1.2639(2) 0.2817(2) 0.0512(9) Uani 1 1 d . . . . .
H39A H 0.255899 1.23558 0.309451 0.077 Uiso 1 1 calc R U . . .
H39B H 0.156487 1.282165 0.311984 0.077 Uiso 1 1 calc R U . . .
H39C H 0.247496 1.311482 0.265756 0.077 Uiso 1 1 calc R U . . .
C40 C 0.1553(3) 0.9782(3) 0.1413(2) 0.0608(11) Uani 1 1 d . . . . .
H40A H 0.225051 0.96696 0.140826 0.091 Uiso 1 1 calc R U . . .
H40B H 0.123885 0.952621 0.095946 0.091 Uiso 1 1 calc R U . . .
H40C H 0.122865 0.955673 0.181468 0.091 Uiso 1 1 calc R U . . .
C41 C 0.8569(3) 0.3615(2) 0.0874(2) 0.0486(9) Uani 1 1 d . . . . .
C42 C 0.8763(3) 0.3300(3) 0.0178(2) 0.0651(12) Uani 1 1 d . . . . .
H42 H 0.827198 0.294851 -0.009125 0.078 Uiso 1 1 calc R U . . .
C43 C 0.9668(4) 0.3480(4) -0.0154(3) 0.0782(15) Uani 1 1 d . . . . .
H43 H 0.977801 0.325538 -0.063826 0.094 Uiso 1 1 calc R U . . .
C44 C 1.0369(4) 0.3970(3) 0.0219(3) 0.0717(13) Uani 1 1 d . . . . .
H44 H 1.097874 0.408516 -0.00032 0.086 Uiso 1 1 calc R U . . .
C45 C 1.0219(3) 0.4319(3) 0.0938(2) 0.0593(11) Uani 1 1 d . . . . .
C46 C 1.0986(3) 0.4824(3) 0.1320(3) 0.0700(13) Uani 1 1 d . . . . .
H46 H 1.158389 0.493859 0.108143 0.084 Uiso 1 1 calc R U . . .
C47 C 1.0883(3) 0.5146(3) 0.2014(3) 0.0743(14) Uani 1 1 d . . . . .
H47 H 1.141271 0.546484 0.226826 0.089 Uiso 1 1 calc R U . . .
C48 C 0.9989(3) 0.5005(3) 0.2353(2) 0.0584(10) Uani 1 1 d . . . . .
H48 H 0.992825 0.522517 0.284436 0.07 Uiso 1 1 calc R U . . .
C49 C 0.9191(3) 0.4560(2) 0.2008(2) 0.0441(8) Uani 1 1 d . . . . .
C50 C 0.9293(3) 0.4162(2) 0.1286(2) 0.0452(8) Uani 1 1 d . . . . .
C51 C 0.7175(3) 0.2653(2) 0.10359(17) 0.0416(8) Uani 1 1 d . . . . .
C52 C 0.7684(3) 0.1887(3) 0.1204(2) 0.0533(10) Uani 1 1 d . . . . .
C53 C 0.6970(4) 0.1357(3) 0.1618(3) 0.0729(13) Uani 1 1 d . . . . .
H53A H 0.733441 0.094992 0.182132 0.109 Uiso 1 1 calc R U . . .
H53B H 0.645742 0.107525 0.128812 0.109 Uiso 1 1 calc R U . . .
H53C H 0.66644 0.170885 0.200689 0.109 Uiso 1 1 calc R U . . .
C54 C 0.8575(4) 0.2153(3) 0.1702(3) 0.0706(13) Uani 1 1 d . . . . .
H54A H 0.903108 0.252378 0.14749 0.106 Uiso 1 1 calc R U . . .
H54B H 0.891052 0.166882 0.178761 0.106 Uiso 1 1 calc R U . . .
H54C H 0.835474 0.243783 0.216006 0.106 Uiso 1 1 calc R U . . .
C55 C 0.8018(4) 0.1359(3) 0.0523(3) 0.0838(16) Uani 1 1 d . . . . .
H55A H 0.847148 0.169068 0.025753 0.126 Uiso 1 1 calc R U . . .
H55B H 0.744285 0.115434 0.021985 0.126 Uiso 1 1 calc R U . . .
H55C H 0.835226 0.089429 0.06569 0.126 Uiso 1 1 calc R U . . .
C56 C 0.6565(4) 0.4214(3) -0.0122(2) 0.0655(12) Uani 1 1 d . . . . .
H56A H 0.699475 0.472049 -0.008054 0.098 Uiso 1 1 calc R U . . .
H56B H 0.591851 0.431486 -0.030756 0.098 Uiso 1 1 calc R U . . .
H56C H 0.68574 0.378589 -0.045207 0.098 Uiso 1 1 calc R U . . .
C57 C 0.5618(3) 0.4511(3) 0.1506(3) 0.0699(13) Uani 1 1 d . . . . .
H57A H 0.578643 0.441923 0.199461 0.105 Uiso 1 1 calc R U . . .
H57B H 0.492007 0.434781 0.140802 0.105 Uiso 1 1 calc R U . . .
H57C H 0.574598 0.509306 0.14613 0.105 Uiso 1 1 calc R U . . .
C58 C 0.5482(3) 0.2031(2) 0.0677(2) 0.0441(8) Uani 1 1 d . . . . .
C59 C 0.4741(3) 0.1925(3) 0.1184(2) 0.0623(12) Uani 1 1 d . . . . .
C60 C 0.3987(4) 0.1315(4) 0.0994(4) 0.0874(19) Uani 1 1 d . . . . .
H60 H 0.348602 0.122796 0.133249 0.105 Uiso 1 1 calc R U . . .
C61 C 0.3948(4) 0.0837(4) 0.0332(5) 0.098(2) Uani 1 1 d . . . . .
H61 H 0.344164 0.041207 0.022266 0.118 Uiso 1 1 calc R U . . .
C62 C 0.4637(4) 0.0980(3) -0.0159(3) 0.0755(14) Uani 1 1 d . . . . .
H62 H 0.459583 0.066149 -0.062171 0.091 Uiso 1 1 calc R U . . .
C63 C 0.5409(3) 0.1582(2) -0.0008(2) 0.0496(9) Uani 1 1 d . . . . .
C64 C 0.4759(4) 0.2469(4) 0.1896(3) 0.096(2) Uani 1 1 d . . . . .
H64A H 0.544261 0.262581 0.204695 0.145 Uiso 1 1 calc R U . . .
H64B H 0.442819 0.217274 0.225563 0.145 Uiso 1 1 calc R U . . .
H64C H 0.441715 0.296251 0.184917 0.145 Uiso 1 1 calc R U . . .
C65 C 0.6092(4) 0.1761(3) -0.0601(2) 0.0622(11) Uani 1 1 d . . . . .
H65A H 0.644953 0.127465 -0.076456 0.093 Uiso 1 1 calc R U . . .
H65B H 0.656296 0.222086 -0.042315 0.093 Uiso 1 1 calc R U . . .
H65C H 0.571137 0.190326 -0.100342 0.093 Uiso 1 1 calc R U . . .
C66 C 0.8032(2) 0.52013(19) 0.28336(17) 0.0346(7) Uani 1 1 d . . . . .
C67 C 0.7979(3) 0.6047(2) 0.25718(18) 0.0414(8) Uani 1 1 d . . . . .
C68 C 0.6955(3) 0.6357(2) 0.2726(2) 0.0503(9) Uani 1 1 d . . . . .
H68A H 0.645322 0.595132 0.249319 0.076 Uiso 1 1 calc R U . . .
H68B H 0.690818 0.687785 0.253845 0.076 Uiso 1 1 calc R U . . .
H68C H 0.684842 0.643884 0.324663 0.076 Uiso 1 1 calc R U . . .
C69 C 0.8148(3) 0.5995(3) 0.1760(2) 0.0556(10) Uani 1 1 d . . . . .
H69A H 0.775448 0.5521 0.150876 0.083 Uiso 1 1 calc R U . . .
H69B H 0.88465 0.593393 0.165968 0.083 Uiso 1 1 calc R U . . .
H69C H 0.794973 0.649735 0.159359 0.083 Uiso 1 1 calc R U . . .
C70 C 0.8734(3) 0.6692(2) 0.2969(2) 0.0557(10) Uani 1 1 d . . . . .
H70A H 0.865968 0.722386 0.280687 0.084 Uiso 1 1 calc R U . . .
H70B H 0.940074 0.652396 0.286473 0.084 Uiso 1 1 calc R U . . .
H70C H 0.862141 0.673775 0.348764 0.084 Uiso 1 1 calc R U . . .
C71 C 0.9320(5) 0.3588(4) 0.3593(3) 0.108(2) Uani 1 1 d . . . . .
H71A H 0.978482 0.407304 0.367458 0.161 Uiso 1 1 calc R U . . .
H71B H 0.959717 0.316631 0.324721 0.161 Uiso 1 1 calc R U . . .
H71C H 0.919988 0.337336 0.404868 0.161 Uiso 1 1 calc R U . . .
C72 C 0.6931(6) 0.3137(3) 0.3266(3) 0.104(2) Uani 1 1 d . . . . .
H72A H 0.666178 0.322051 0.375185 0.156 Uiso 1 1 calc R U . . .
H72B H 0.711635 0.257099 0.315178 0.156 Uiso 1 1 calc R U . . .
H72C H 0.643241 0.32419 0.291912 0.156 Uiso 1 1 calc R U . . .
Al1 Al 0.14992(7) 0.80570(6) 0.36635(5) 0.0344(2) Uani 1 1 d . . . . .
Al2 Al 0.33590(7) 1.05335(6) 0.30683(5) 0.0345(2) Uani 1 1 d . . . . .
Al3 Al 0.64160(8) 0.38594(7) 0.08195(6) 0.0439(3) Uani 1 1 d . . . . .
Al4 Al 0.80843(11) 0.38877(7) 0.32143(6) 0.0534(3) Uani 1 1 d . . . . .
N1 N 0.26150(18) 0.87330(14) 0.41241(13) 0.0294(5) Uani 1 1 d . . . . .
N2 N 0.26782(18) 0.74550(14) 0.36186(13) 0.0293(5) Uani 1 1 d . . . . .
C73 C 0.7417(5) 0.5501(10) 0.4094(6) 0.0377(13) Uani 0.722(11) 1 d D U P A 1
C74 C 0.8137(5) 0.5849(5) 0.4613(4) 0.0400(13) Uani 0.722(11) 1 d D U P A 1
C75 C 0.7818(7) 0.6293(4) 0.5250(3) 0.0472(14) Uani 0.722(11) 1 d D U P A 1
H75 H 0.828831 0.655134 0.559869 0.057 Uiso 0.722(11) 1 calc R U P A 1
C76 C 0.6835(7) 0.6359(4) 0.5375(3) 0.0477(16) Uani 0.722(11) 1 d D U P A 1
H76 H 0.663349 0.667046 0.580742 0.057 Uiso 0.722(11) 1 calc R U P A 1
C77 C 0.6130(6) 0.5981(4) 0.4885(4) 0.0477(15) Uani 0.722(11) 1 d D U P A 1
H77 H 0.545047 0.601453 0.499101 0.057 Uiso 0.722(11) 1 calc R U P A 1
C78 C 0.6417(5) 0.5553(4) 0.4237(4) 0.0435(14) Uani 0.722(11) 1 d D U P A 1
C79 C 0.9206(5) 0.5710(5) 0.4512(5) 0.0516(18) Uani 0.722(11) 1 d D U P A 1
H79A H 0.958493 0.600186 0.49257 0.077 Uiso 0.722(11) 1 calc R U P A 1
H79B H 0.943628 0.591634 0.40726 0.077 Uiso 0.722(11) 1 calc R U P A 1
H79C H 0.929778 0.512189 0.447325 0.077 Uiso 0.722(11) 1 calc R U P A 1
C80 C 0.5623(5) 0.5133(5) 0.3717(4) 0.0556(17) Uani 0.722(11) 1 d D U P A 1
H80A H 0.54684 0.550072 0.337163 0.083 Uiso 0.722(11) 1 calc R U P A 1
H80B H 0.50302 0.500125 0.398508 0.083 Uiso 0.722(11) 1 calc R U P A 1
H80C H 0.585929 0.462723 0.345959 0.083 Uiso 0.722(11) 1 calc R U P A 1
C73' C 0.7269(11) 0.543(3) 0.4075(14) 0.040(2) Uani 0.278(11) 1 d D U P A 2
C74' C 0.7835(12) 0.5886(15) 0.4646(10) 0.042(2) Uani 0.278(11) 1 d D U P A 2
C75' C 0.7349(15) 0.6276(11) 0.5243(8) 0.046(2) Uani 0.278(11) 1 d D U P A 2
H75' H 0.771096 0.658324 0.563526 0.056 Uiso 0.278(11) 1 calc R U P A 2
C76' C 0.6344(15) 0.6204(10) 0.5246(8) 0.049(3) Uani 0.278(11) 1 d D U P A 2
H76' H 0.601152 0.65087 0.562687 0.059 Uiso 0.278(11) 1 calc R U P A 2
C77' C 0.5787(12) 0.5706(11) 0.4717(8) 0.048(2) Uani 0.278(11) 1 d D U P A 2
H77' H 0.509259 0.563338 0.476296 0.058 Uiso 0.278(11) 1 calc R U P A 2
C78' C 0.6249(11) 0.5313(12) 0.4122(8) 0.042(2) Uani 0.278(11) 1 d D U P A 2
C79' C 0.8933(12) 0.5898(13) 0.4655(12) 0.048(4) Uani 0.278(11) 1 d D U P A 2
H79D H 0.919038 0.62187 0.510349 0.072 Uiso 0.278(11) 1 calc R U P A 2
H79E H 0.919511 0.614886 0.42452 0.072 Uiso 0.278(11) 1 calc R U P A 2
H79F H 0.913442 0.533583 0.462331 0.072 Uiso 0.278(11) 1 calc R U P A 2
C80' C 0.5632(12) 0.4766(14) 0.3547(10) 0.060(4) Uani 0.278(11) 1 d D U P A 2
H80D H 0.526274 0.510726 0.326954 0.091 Uiso 0.278(11) 1 calc R U P A 2
H80E H 0.517132 0.44013 0.377481 0.091 Uiso 0.278(11) 1 calc R U P A 2
H80F H 0.606428 0.443785 0.322476 0.091 Uiso 0.278(11) 1 calc R U P A 2
N3 N 0.23021(19) 1.03260(14) 0.37261(13) 0.0306(6) Uani 1 1 d . . . . .
N4 N 0.21103(19) 1.08714(15) 0.27361(13) 0.0313(6) Uani 1 1 d . . . . .
N5 N 0.7604(2) 0.34256(19) 0.11341(16) 0.0448(7) Uani 1 1 d . . . . .
N6 N 0.6240(2) 0.26791(18) 0.08292(14) 0.0393(6) Uani 1 1 d . . . . .
N7 N 0.8308(2) 0.45100(16) 0.24156(15) 0.0376(6) Uani 1 1 d . . . . .
N8 N 0.7756(2) 0.50080(16) 0.34692(14) 0.0355(6) Uani 1 1 d . . . . .
Cl1 Cl 0.2725(8) 0.1180(9) 0.8148(5) 0.263(3) Uani 0.615(6) 1 d D U P B 1
C81 C 0.2038(12) 0.1111(14) 0.8958(9) 0.229(3) Uani 0.615(6) 1 d D U P B 1
H81A H 0.242871 0.135557 0.938949 0.275 Uiso 0.615(6) 1 calc R U P B 1
H81B H 0.182824 0.053375 0.900391 0.275 Uiso 0.615(6) 1 calc R U P B 1
Cl2 Cl 0.0964(5) 0.1711(5) 0.8828(3) 0.224(3) Uani 0.615(6) 1 d D U P B 1
Cl1' Cl 0.3217(11) 0.1271(14) 0.8214(8) 0.243(4) Uani 0.385(6) 1 d D U P B 2
C81' C 0.2326(16) 0.145(3) 0.8927(15) 0.232(3) Uani 0.385(6) 1 d D U P B 2
H81C H 0.264949 0.138133 0.938456 0.279 Uiso 0.385(6) 1 calc R U P B 2
H81D H 0.216229 0.202941 0.896436 0.279 Uiso 0.385(6) 1 calc R U P B 2
Cl2' Cl 0.1182(9) 0.0815(8) 0.8849(4) 0.234(3) Uani 0.385(6) 1 d D U P B 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C2 C1 N1 117.2(3) . . ?
C2 C1 C10 118.8(3) . . ?
N1 C1 C10 123.9(3) . . ?
C1 C2 C3 123.1(3) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C10 120.9(3) . . ?
C4 C5 C10 120.5(3) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C9 C8 C7 123.3(3) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 N3 117.4(3) . . ?
C8 C9 C10 119.4(3) . . ?
N3 C9 C10 123.2(2) . . ?
C1 C10 C9 126.2(3) . . ?
C1 C10 C5 117.5(3) . . ?
C9 C10 C5 116.3(3) . . ?
N2 C11 N1 108.5(3) . . ?
N2 C11 C12 126.7(3) . . ?
N1 C11 C12 124.6(3) . . ?
N2 C11 Al1 54.09(15) . . ?
N1 C11 Al1 54.39(15) . . ?
C12 C11 Al1 176.7(2) . . ?
C11 C12 C15 111.6(3) . . ?
C11 C12 C13 109.2(3) . . ?
C15 C12 C13 107.7(3) . . ?
C11 C12 C14 112.2(3) . . ?
C15 C12 C14 109.3(3) . . ?
C13 C12 C14 106.7(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 . . ?
Al1 C16 H16A 109.5 . . ?
Al1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Al1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Al1 C17 H17A 109.5 . . ?
Al1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Al1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.8(3) . . ?
C19 C18 N2 121.2(3) . . ?
C23 C18 N2 117.6(3) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C24 118.6(3) . . ?
C18 C19 C24 122.5(3) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.7(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 H22 119.2 . . ?
C22 C23 C18 117.9(3) . . ?
C22 C23 C25 119.7(3) . . ?
C18 C23 C25 122.4(3) . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 N3 108.7(3) . . ?
N4 C26 C27 127.0(3) . . ?
N3 C26 C27 124.0(3) . . ?
N4 C26 Al2 54.65(15) . . ?
N3 C26 Al2 54.15(15) . . ?
C27 C26 Al2 177.4(2) . . ?
C30 C27 C29 109.2(3) . . ?
C30 C27 C26 112.2(3) . . ?
C29 C27 C26 112.0(3) . . ?
C30 C27 C28 106.7(3) . . ?
C29 C27 C28 108.0(3) . . ?
C26 C27 C28 108.4(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Al2 C31 H31A 109.5 . . ?
Al2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Al2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Al2 C32 H32A 109.5 . . ?
Al2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Al2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C38 C33 C34 120.7(3) . . ?
C38 C33 N4 120.1(3) . . ?
C34 C33 N4 118.7(3) . . ?
C35 C34 C33 118.3(4) . . ?
C35 C34 C39 119.2(4) . . ?
C33 C34 C39 122.4(3) . . ?
C36 C35 C34 121.7(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 119.8(4) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 118.2(4) . . ?
C33 C38 C40 122.4(3) . . ?
C37 C38 C40 119.4(4) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N5 116.9(4) . . ?
C42 C41 C50 119.7(4) . . ?
N5 C41 C50 123.1(3) . . ?
C41 C42 C43 122.3(4) . . ?
C41 C42 H42 118.8 . . ?
C43 C42 H42 118.8 . . ?
C44 C43 C42 119.5(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 121.3(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C46 119.6(4) . . ?
C44 C45 C50 120.5(4) . . ?
C46 C45 C50 119.9(4) . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 119.2(4) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C49 C48 C47 123.0(4) . . ?
C49 C48 H48 118.5 . . ?
C47 C48 H48 118.5 . . ?
C48 C49 N7 116.3(3) . . ?
C48 C49 C50 119.4(3) . . ?
N7 C49 C50 124.3(3) . . ?
C49 C50 C41 126.5(3) . . ?
C49 C50 C45 116.9(4) . . ?
C41 C50 C45 116.6(3) . . ?
N6 C51 N5 108.7(3) . . ?
N6 C51 C52 126.9(3) . . ?
N5 C51 C52 124.2(3) . . ?
N6 C51 Al3 54.61(18) . . ?
N5 C51 Al3 54.17(18) . . ?
C52 C51 Al3 177.8(3) . . ?
C54 C52 C55 109.2(4) . . ?
C54 C52 C53 106.4(4) . . ?
C55 C52 C53 108.9(4) . . ?
C54 C52 C51 109.9(3) . . ?
C55 C52 C51 112.4(3) . . ?
C53 C52 C51 109.7(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Al3 C56 H56A 109.5 . . ?
Al3 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Al3 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Al3 C57 H57A 109.5 . . ?
Al3 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Al3 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 120.1(4) . . ?
C63 C58 N6 119.4(3) . . ?
C59 C58 N6 119.9(4) . . ?
C60 C59 C58 117.8(5) . . ?
C60 C59 C64 121.8(5) . . ?
C58 C59 C64 120.4(4) . . ?
C61 C60 C59 121.9(5) . . ?
C61 C60 H60 119 . . ?
C59 C60 H60 119 . . ?
C62 C61 C60 119.2(5) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C61 C62 C63 121.9(6) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C58 C63 C62 118.8(4) . . ?
C58 C63 C65 122.2(3) . . ?
C62 C63 C65 118.9(4) . . ?
C59 C64 H64A 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C59 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N8 C66 N7 108.7(3) . . ?
N8 C66 C67 126.6(3) . . ?
N7 C66 C67 124.5(3) . . ?
N8 C66 Al4 54.01(16) . . ?
N7 C66 Al4 54.80(16) . . ?
C67 C66 Al4 178.6(2) . . ?
C68 C67 C69 107.7(3) . . ?
C68 C67 C70 107.3(3) . . ?
C69 C67 C70 108.9(3) . . ?
C68 C67 C66 109.3(3) . . ?
C69 C67 C66 111.8(3) . . ?
C70 C67 C66 111.6(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Al4 C71 H71A 109.5 . . ?
Al4 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Al4 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Al4 C72 H72A 109.5 . . ?
Al4 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Al4 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N2 Al1 N1 68.76(10) . . ?
N2 Al1 C16 109.38(16) . . ?
N1 Al1 C16 123.15(16) . . ?
N2 Al1 C17 116.99(16) . . ?
N1 Al1 C17 110.37(15) . . ?
C16 Al1 C17 118.43(19) . . ?
N2 Al1 C11 33.76(10) . . ?
N1 Al1 C11 35.01(10) . . ?
C16 Al1 C11 122.56(16) . . ?
C17 Al1 C11 118.58(15) . . ?
N3 Al2 C32 121.91(16) . . ?
N3 Al2 C31 110.39(15) . . ?
C32 Al2 C31 116.6(2) . . ?
N3 Al2 N4 68.71(11) . . ?
C32 Al2 N4 113.20(17) . . ?
C31 Al2 N4 117.48(15) . . ?
N3 Al2 C26 34.86(10) . . ?
C32 Al2 C26 124.88(17) . . ?
C31 Al2 C26 118.44(15) . . ?
N4 Al2 C26 33.87(10) . . ?
N5 Al3 C57 120.32(18) . . ?
N5 Al3 C56 111.99(18) . . ?
C57 Al3 C56 116.5(2) . . ?
N5 Al3 N6 68.45(13) . . ?
C57 Al3 N6 114.85(19) . . ?
C56 Al3 N6 116.06(16) . . ?
N5 Al3 C51 34.50(13) . . ?
C57 Al3 C51 125.11(19) . . ?
C56 Al3 C51 118.37(16) . . ?
N6 Al3 C51 33.98(12) . . ?
N8 Al4 C72 110.6(2) . . ?
N8 Al4 N7 68.85(12) . . ?
C72 Al4 N7 122.5(2) . . ?
N8 Al4 C71 117.1(2) . . ?
C72 Al4 C71 117.4(3) . . ?
N7 Al4 C71 111.3(2) . . ?
N8 Al4 C66 33.82(11) . . ?
C72 Al4 C66 123.7(2) . . ?
N7 Al4 C66 35.06(11) . . ?
C71 Al4 C66 118.6(2) . . ?
C11 N1 C1 118.8(2) . . ?
C11 N1 Al1 90.60(18) . . ?
C1 N1 Al1 124.7(2) . . ?
C11 N2 C18 131.0(3) . . ?
C11 N2 Al1 92.14(18) . . ?
C18 N2 Al1 136.8(2) . . ?
C78 C73 C74 120.7(5) . . ?
C78 C73 N8 121.8(5) . . ?
C74 C73 N8 116.9(6) . . ?
C75 C74 C73 118.1(5) . . ?
C75 C74 C79 120.1(5) . . ?
C73 C74 C79 121.7(5) . . ?
C76 C75 C74 120.5(5) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 H75 119.7 . . ?
C75 C76 C77 121.3(5) . . ?
C75 C76 H76 119.3 . . ?
C77 C76 H76 119.3 . . ?
C76 C77 C78 119.8(6) . . ?
C76 C77 H77 120.1 . . ?
C78 C77 H77 120.1 . . ?
C77 C78 C73 119.4(6) . . ?
C77 C78 C80 118.4(5) . . ?
C73 C78 C80 122.2(5) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C78 C80 H80A 109.5 . . ?
C78 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C78 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C78' C73' C74' 121.2(10) . . ?
C78' C73' N8 118.8(11) . . ?
C74' C73' N8 119.7(10) . . ?
C75' C74' C73' 119.0(10) . . ?
C75' C74' C79' 119.4(11) . . ?
C73' C74' C79' 121.4(10) . . ?
C76' C75' C74' 118.3(11) . . ?
C76' C75' H75' 120.8 . . ?
C74' C75' H75' 120.8 . . ?
C75' C76' C77' 122.9(10) . . ?
C75' C76' H76' 118.5 . . ?
C77' C76' H76' 118.5 . . ?
C76' C77' C78' 119.6(11) . . ?
C76' C77' H77' 120.2 . . ?
C78' C77' H77' 120.2 . . ?
C77' C78' C73' 118.5(10) . . ?
C77' C78' C80' 119.2(11) . . ?
C73' C78' C80' 122.3(10) . . ?
C74' C79' H79D 109.5 . . ?
C74' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
C74' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
C78' C80' H80D 109.5 . . ?
C78' C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
C78' C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
C26 N3 C9 119.8(2) . . ?
C26 N3 Al2 90.99(18) . . ?
C9 N3 Al2 124.0(2) . . ?
C26 N4 C33 129.3(3) . . ?
C26 N4 Al2 91.48(19) . . ?
C33 N4 Al2 139.2(2) . . ?
C51 N5 C41 121.9(3) . . ?
C51 N5 Al3 91.3(2) . . ?
C41 N5 Al3 124.5(3) . . ?
C51 N6 C58 130.0(3) . . ?
C51 N6 Al3 91.4(2) . . ?
C58 N6 Al3 138.6(2) . . ?
C66 N7 C49 118.8(3) . . ?
C66 N7 Al4 90.1(2) . . ?
C49 N7 Al4 126.1(2) . . ?
C66 N8 C73 131.1(8) . . ?
C66 N8 C73' 134(2) . . ?
C66 N8 Al4 92.2(2) . . ?
C73 N8 Al4 136.6(8) . . ?
C73' N8 Al4 133(2) . . ?
Cl1 C81 Cl2 102.5(11) . . ?
Cl1 C81 H81A 111.3 . . ?
Cl2 C81 H81A 111.3 . . ?
Cl1 C81 H81B 111.3 . . ?
Cl2 C81 H81B 111.3 . . ?
H81A C81 H81B 109.2 . . ?
Cl2' C81' Cl1' 117.8(15) . . ?
Cl2' C81' H81C 107.9 . . ?
Cl1' C81' H81C 107.9 . . ?
Cl2' C81' H81D 107.9 . . ?
Cl1' C81' H81D 107.9 . . ?
H81C C81' H81D 107.2 . . ?
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
C1 C2 1.389(4) . ?
C1 N1 1.417(4) . ?
C1 C10 1.434(4) . ?
C2 C3 1.395(5) . ?
C2 H2 0.95 . ?
C3 C4 1.367(5) . ?
C3 H3 0.95 . ?
C4 C5 1.419(5) . ?
C4 H4 0.95 . ?
C5 C6 1.417(4) . ?
C5 C10 1.444(4) . ?
C6 C7 1.352(5) . ?
C6 H6 0.95 . ?
C7 C8 1.393(5) . ?
C7 H7 0.95 . ?
C8 C9 1.380(4) . ?
C8 H8 0.95 . ?
C9 N3 1.421(4) . ?
C9 C10 1.439(4) . ?
C11 N2 1.333(4) . ?
C11 N1 1.375(4) . ?
C11 C12 1.527(4) . ?
C11 Al1 2.396(3) . ?
C12 C15 1.539(5) . ?
C12 C13 1.542(5) . ?
C12 C14 1.546(4) . ?
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 Al1 1.948(4) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 Al1 1.956(4) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.398(4) . ?
C18 C23 1.406(4) . ?
C18 N2 1.437(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.507(5) . ?
C20 C21 1.373(5) . ?
C20 H20 0.95 . ?
C21 C22 1.383(5) . ?
C21 H21 0.95 . ?
C22 C23 1.398(4) . ?
C22 H22 0.95 . ?
C23 C25 1.502(5) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 N4 1.335(4) . ?
C26 N3 1.369(4) . ?
C26 C27 1.542(4) . ?
C26 Al2 2.395(3) . ?
C27 C30 1.532(5) . ?
C27 C29 1.536(5) . ?
C27 C28 1.547(5) . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 Al2 1.954(4) . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 Al2 1.949(4) . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C38 1.403(5) . ?
C33 C34 1.407(5) . ?
C33 N4 1.433(4) . ?
C34 C35 1.395(5) . ?
C34 C39 1.500(6) . ?
C35 C36 1.368(7) . ?
C35 H35 0.95 . ?
C36 C37 1.381(7) . ?
C36 H36 0.95 . ?
C37 C38 1.406(5) . ?
C37 H37 0.95 . ?
C38 C40 1.497(6) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.372(5) . ?
C41 N5 1.432(5) . ?
C41 C50 1.438(5) . ?
C42 C43 1.414(6) . ?
C42 H42 0.95 . ?
C43 C44 1.337(7) . ?
C43 H43 0.95 . ?
C44 C45 1.414(6) . ?
C44 H44 0.95 . ?
C45 C46 1.418(7) . ?
C45 C50 1.445(5) . ?
C46 C47 1.349(7) . ?
C46 H46 0.95 . ?
C47 C48 1.395(6) . ?
C47 H47 0.95 . ?
C48 C49 1.377(5) . ?
C48 H48 0.95 . ?
C49 N7 1.431(5) . ?
C49 C50 1.433(5) . ?
C51 N6 1.336(4) . ?
C51 N5 1.354(5) . ?
C51 C52 1.552(5) . ?
C51 Al3 2.389(4) . ?
C52 C54 1.532(6) . ?
C52 C55 1.533(6) . ?
C52 C53 1.546(6) . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 Al3 1.945(5) . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 Al3 1.944(4) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C63 1.392(5) . ?
C58 C59 1.407(5) . ?
C58 N6 1.433(5) . ?
C59 C60 1.396(8) . ?
C59 C64 1.503(8) . ?
C60 C61 1.375(9) . ?
C60 H60 0.95 . ?
C61 C62 1.350(9) . ?
C61 H61 0.95 . ?
C62 C63 1.396(6) . ?
C62 H62 0.95 . ?
C63 C65 1.500(6) . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 N8 1.326(4) . ?
C66 N7 1.368(4) . ?
C66 C67 1.549(4) . ?
C66 Al4 2.381(3) . ?
C67 C68 1.533(5) . ?
C67 C69 1.533(5) . ?
C67 C70 1.540(5) . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 Al4 1.948(6) . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 Al4 1.943(6) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
Al1 N2 1.942(3) . ?
Al1 N1 1.948(3) . ?
Al2 N3 1.942(3) . ?
Al2 N4 1.954(3) . ?
Al3 N5 1.938(3) . ?
Al3 N6 1.948(3) . ?
Al4 N8 1.928(3) . ?
Al4 N7 1.945(3) . ?
C73 C78 1.395(7) . ?
C73 C74 1.415(7) . ?
C73 N8 1.429(7) . ?
C74 C75 1.401(7) . ?
C74 C79 1.498(8) . ?
C75 C76 1.369(9) . ?
C75 H75 0.95 . ?
C76 C77 1.384(9) . ?
C76 H76 0.95 . ?
C77 C78 1.391(7) . ?
C77 H77 0.95 . ?
C78 C80 1.519(8) . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C73' C78' 1.394(10) . ?
C73' C74' 1.413(9) . ?
C73' N8 1.440(15) . ?
C74' C75' 1.403(10) . ?
C74' C79' 1.495(11) . ?
C75' C76' 1.367(12) . ?
C75' H75' 0.95 . ?
C76' C77' 1.386(12) . ?
C76' H76' 0.95 . ?
C77' C78' 1.388(10) . ?
C77' H77' 0.95 . ?
C78' C80' 1.519(11) . ?
C79' H79D 0.98 . ?
C79' H79E 0.98 . ?
C79' H79F 0.98 . ?
C80' H80D 0.98 . ?
C80' H80E 0.98 . ?
C80' H80F 0.98 . ?
Cl1 C81 1.800(14) . ?
C81 Cl2 1.858(17) . ?
C81 H81A 0.99 . ?
C81 H81B 0.99 . ?
Cl1' C81' 1.816(16) . ?
C81' Cl2' 1.810(16) . ?
C81' H81C 0.99 . ?
C81' H81D 0.99 . ?
