#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:39:03 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/84/7718432.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_7718432
loop_
_publ_author_name
'Murphy, Fáinché'
'Kennedy, Alan R.'
'Weetman, Catherine E.'
_publ_section_title
;
 Divergent reduction chemistry of NHC-aluminium(III) hydrides.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6038
_journal_page_last               6042
_journal_paper_doi               10.1039/d5dt00379b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C54 H73.86 Al I N4'
_chemical_formula_weight         932.90
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-03-13 deposited with the CCDC.	2025-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.356(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8961(1)
_cell_length_b                   22.3404(1)
_cell_length_c                   21.6360(1)
_cell_measurement_reflns_used    67552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.6170
_cell_measurement_theta_min      2.8170
_cell_volume                     5262.25(6)
_computing_cell_refinement       CrysalisPro
_computing_data_collection       CrysalisPro
_computing_data_reduction        CrysalisPro
_computing_publication_material  'SHELXL in WinGX'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Synergy-i'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            106569
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         71.912
_diffrn_reflns_theta_min         2.844
_diffrn_source                   'microsource tube'
_exptl_absorpt_coefficient_mu    5.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.125a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1967
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0844P)²+19.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9987
_reflns_number_total             10292
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00379b2.cif
_cod_data_source_block           fm-01-371
_cod_depositor_comments
'Adding full bibliography for 7718431--7718433.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7718432
_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.
;
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
Al1 Al 0.59727(11) 0.62351(5) 0.37436(5) 0.0201(2) Uani 1 1 d . . . . .
I1 I 0.39273(3) 0.36019(2) 0.17293(2) 0.04117(14) Uani 0.9289(8) 1 d . . P A 1
N1 N 0.7235(3) 0.73113(14) 0.42682(14) 0.0177(6) Uani 1 1 d . . . . .
N2 N 0.7278(3) 0.74189(14) 0.32885(14) 0.0169(6) Uani 1 1 d . . . . .
N3 N 0.5240(3) 0.52644(13) 0.28702(13) 0.0137(6) Uani 1 1 d . . . . .
N4 N 0.5488(3) 0.55235(14) 0.19269(13) 0.0153(6) Uani 1 1 d . . . . .
C1 C 0.6855(3) 0.70489(16) 0.37271(16) 0.0157(7) Uani 1 1 d . . . . .
C2 C 0.7893(4) 0.78269(18) 0.41643(19) 0.0257(9) Uani 1 1 d . . . . .
H2 H 0.825594 0.808393 0.447026 0.031 Uiso 1 1 calc R U . . .
C3 C 0.7924(4) 0.78969(18) 0.35447(19) 0.0244(8) Uani 1 1 d . . . . .
H3 H 0.830982 0.821085 0.332916 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7004(4) 0.71057(17) 0.48840(16) 0.0184(7) Uani 1 1 d . . . . .
C5 C 0.7918(4) 0.67698(17) 0.51987(17) 0.0199(8) Uani 1 1 d . . . . .
C6 C 0.7736(4) 0.66342(19) 0.58183(18) 0.0243(8) Uani 1 1 d . . . . .
H6 H 0.833971 0.640979 0.604718 0.029 Uiso 1 1 calc R U . . .
C7 C 0.6689(4) 0.68223(19) 0.61042(18) 0.0274(9) Uani 1 1 d . . . . .
H7 H 0.659347 0.673756 0.652980 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5776(4) 0.71343(19) 0.57715(19) 0.0260(9) Uani 1 1 d . . . . .
H8 H 0.505032 0.724760 0.597039 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5905(4) 0.72845(18) 0.51510(18) 0.0218(8) Uani 1 1 d . . . . .
C10 C 0.4915(4) 0.76351(19) 0.4791(2) 0.0262(9) Uani 1 1 d . . . . .
H10 H 0.506917 0.759093 0.434115 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3627(4) 0.7390(3) 0.4898(2) 0.0375(11) Uani 1 1 d . . . . .
H11A H 0.344063 0.743808 0.533412 0.056 Uiso 1 1 calc R U . . .
H11B H 0.359564 0.696466 0.478773 0.056 Uiso 1 1 calc R U . . .
H11C H 0.302206 0.761080 0.463921 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4980(5) 0.8299(2) 0.4947(3) 0.0471(13) Uani 1 1 d . . . . .
H12A H 0.488206 0.835426 0.539140 0.071 Uiso 1 1 calc R U . . .
H12B H 0.432196 0.851194 0.471560 0.071 Uiso 1 1 calc R U . . .
H12C H 0.577750 0.845888 0.483338 0.071 Uiso 1 1 calc R U . . .
C13 C 0.9061(4) 0.6552(2) 0.48838(18) 0.0238(8) Uani 1 1 d . . . . .
H13 H 0.891829 0.660982 0.442808 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9295(4) 0.5883(2) 0.4999(2) 0.0297(9) Uani 1 1 d . . . . .
H14A H 0.948496 0.581594 0.544047 0.045 Uiso 1 1 calc R U . . .
H14B H 0.998982 0.575091 0.475951 0.045 Uiso 1 1 calc R U . . .
H14C H 0.856070 0.565380 0.487108 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0193(4) 0.6917(2) 0.5085(2) 0.0382(11) Uani 1 1 d . . . . .
H15A H 1.004809 0.734061 0.498886 0.057 Uiso 1 1 calc R U . . .
H15B H 1.090430 0.677474 0.486484 0.057 Uiso 1 1 calc R U . . .
H15C H 1.035261 0.687053 0.553184 0.057 Uiso 1 1 calc R U . . .
C16 C 0.7079(3) 0.73486(16) 0.26285(16) 0.0170(7) Uani 1 1 d . . . . .
C17 C 0.8038(3) 0.71121(17) 0.22933(17) 0.0187(7) Uani 1 1 d . . . . .
C18 C 0.7835(4) 0.70638(18) 0.16545(18) 0.0219(8) Uani 1 1 d . . . . .
H18 H 0.846077 0.690505 0.140940 0.026 Uiso 1 1 calc R U . . .
C19 C 0.6729(4) 0.72447(19) 0.13723(17) 0.0229(8) Uani 1 1 d . . . . .
H19 H 0.660327 0.720284 0.093733 0.027 Uiso 1 1 calc R U . . .
C20 C 0.5806(4) 0.74858(19) 0.17180(18) 0.0230(8) Uani 1 1 d . . . . .
H20 H 0.505924 0.761175 0.151613 0.028 Uiso 1 1 calc R U . . .
C21 C 0.5960(3) 0.75460(17) 0.23611(17) 0.0190(7) Uani 1 1 d . . . . .
C22 C 0.4926(4) 0.7806(2) 0.27364(19) 0.0275(9) Uani 1 1 d . . . . .
H22 H 0.523935 0.784114 0.317575 0.033 Uiso 1 1 calc R U . . .
C23 C 0.4546(5) 0.8427(2) 0.2517(3) 0.0397(11) Uani 1 1 d . . . . .
H23A H 0.423016 0.840587 0.208647 0.060 Uiso 1 1 calc R U . . .
H23B H 0.525849 0.869480 0.254406 0.060 Uiso 1 1 calc R U . . .
H23C H 0.390329 0.858166 0.277763 0.060 Uiso 1 1 calc R U . . .
C24 C 0.3828(5) 0.7390(3) 0.2724(3) 0.0528(16) Uani 1 1 d . . . . .
H24A H 0.319105 0.755660 0.298012 0.079 Uiso 1 1 calc R U . . .
H24B H 0.408134 0.699701 0.288651 0.079 Uiso 1 1 calc R U . . .
H24C H 0.350300 0.734537 0.229745 0.079 Uiso 1 1 calc R U . . .
C25 C 0.9226(4) 0.68939(19) 0.26169(18) 0.0234(8) Uani 1 1 d . . . . .
H25 H 0.934919 0.713287 0.300532 0.028 Uiso 1 1 calc R U . . .
C26 C 1.0343(5) 0.6986(3) 0.2241(3) 0.0505(15) Uani 1 1 d . . . . .
H26A H 1.028137 0.673368 0.187055 0.076 Uiso 1 1 calc R U . . .
H26B H 1.108152 0.687707 0.248967 0.076 Uiso 1 1 calc R U . . .
H26C H 1.039358 0.740724 0.211823 0.076 Uiso 1 1 calc R U . . .
C27 C 0.9091(5) 0.6239(3) 0.2806(4) 0.0562(16) Uani 1 1 d . . . . .
H27A H 0.909299 0.598479 0.243707 0.084 Uiso 1 1 calc R U . . .
H27B H 0.831596 0.618570 0.301360 0.084 Uiso 1 1 calc R U . . .
H27C H 0.977818 0.612671 0.308903 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5703(3) 0.58530(16) 0.29085(16) 0.0155(7) Uani 1 1 d . . . . .
C29 C 0.5850(4) 0.60011(17) 0.23043(16) 0.0182(7) Uani 1 1 d . . . . .
H29 H 0.615354 0.637332 0.216305 0.022 Uiso 0.9289(8) 1 calc R U P . .
C30 C 0.5112(3) 0.50736(16) 0.22835(16) 0.0156(7) Uani 1 1 d . . . . .
H30 H 0.481428 0.469436 0.214726 0.019 Uiso 0.9289(8) 1 calc R U P A 1
I2 I 0.4364(4) 0.4234(2) 0.1960(2) 0.04117(14) Uani 0.0711(8) 1 d . . P A 2
C31 C 0.5522(4) 0.55533(17) 0.12598(17) 0.0208(8) Uani 1 1 d . . . . .
C32 C 0.4529(4) 0.57969(19) 0.09315(18) 0.0270(9) Uani 1 1 d . . . . .
C33 C 0.4635(6) 0.5870(2) 0.0290(2) 0.0398(12) Uani 1 1 d . . . . .
H33 H 0.396287 0.602662 0.004745 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5709(6) 0.5717(2) 0.0011(2) 0.0441(13) Uani 1 1 d . . . . .
H34 H 0.577421 0.577934 -0.042074 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6679(5) 0.5478(2) 0.0346(2) 0.0377(11) Uani 1 1 d . . . . .
H35 H 0.740507 0.537336 0.014341 0.045 Uiso 1 1 calc R U . . .
C36 C 0.6621(4) 0.53845(19) 0.09841(19) 0.0263(9) Uani 1 1 d . . . . .
C37 C 0.7681(4) 0.5095(2) 0.1348(2) 0.0328(10) Uani 1 1 d . . . . .
H37 H 0.758758 0.519734 0.179347 0.039 Uiso 1 1 calc R U . . .
C38 C 0.8943(6) 0.5312(4) 0.1171(4) 0.070(2) Uani 1 1 d . . . . .
H38A H 0.957575 0.512014 0.143815 0.105 Uiso 1 1 calc R U . . .
H38B H 0.899263 0.574756 0.122285 0.105 Uiso 1 1 calc R U . . .
H38C H 0.907412 0.520898 0.073858 0.105 Uiso 1 1 calc R U . . .
C39 C 0.7600(6) 0.4425(3) 0.1291(4) 0.0638(19) Uani 1 1 d . . . . .
H39A H 0.678062 0.429174 0.140184 0.096 Uiso 1 1 calc R U . . .
H39B H 0.822088 0.423960 0.156945 0.096 Uiso 1 1 calc R U . . .
H39C H 0.774412 0.430738 0.086341 0.096 Uiso 1 1 calc R U . . .
C40 C 0.3361(4) 0.5974(2) 0.1241(2) 0.0343(10) Uani 1 1 d . . . . .
H40 H 0.356263 0.599498 0.169545 0.041 Uiso 1 1 calc R U . . .
C41 C 0.2913(6) 0.6588(3) 0.1042(4) 0.0575(16) Uani 1 1 d . . . . .
H41A H 0.261242 0.657360 0.060856 0.086 Uiso 1 1 calc R U . . .
H41B H 0.359044 0.687545 0.108463 0.086 Uiso 1 1 calc R U . . .
H41C H 0.224439 0.671329 0.130237 0.086 Uiso 1 1 calc R U . . .
C42 C 0.2399(7) 0.5503(3) 0.1146(4) 0.077(2) Uani 1 1 d . . . . .
H42A H 0.212015 0.549488 0.070984 0.116 Uiso 1 1 calc R U . . .
H42B H 0.170254 0.559292 0.140311 0.116 Uiso 1 1 calc R U . . .
H42C H 0.274361 0.511191 0.126341 0.116 Uiso 1 1 calc R U . . .
C43 C 0.5022(4) 0.49173(16) 0.34203(16) 0.0187(7) Uani 1 1 d . . . . .
C44 C 0.5980(4) 0.45529(17) 0.36521(19) 0.0265(9) Uani 1 1 d . . . . .
C45 C 0.5834(6) 0.4274(2) 0.4219(2) 0.0424(13) Uani 1 1 d . . . . .
H45 H 0.646596 0.402184 0.438706 0.051 Uiso 1 1 calc R U . . .
C46 C 0.4810(6) 0.4358(2) 0.4530(2) 0.0486(15) Uani 1 1 d . . . . .
H46 H 0.474021 0.416963 0.492058 0.058 Uiso 1 1 calc R U . . .
C47 C 0.3855(6) 0.4708(3) 0.4303(2) 0.0484(16) Uani 1 1 d . . . . .
H47 H 0.313874 0.475127 0.453424 0.058 Uiso 1 1 calc R U . . .
C48 C 0.3930(4) 0.5007(2) 0.37226(19) 0.0285(9) Uani 1 1 d . . . . .
C49 C 0.2898(4) 0.5371(2) 0.3430(2) 0.0384(11) Uani 1 1 d . . . . .
H49 H 0.326109 0.568507 0.316310 0.046 Uiso 1 1 calc R U . . .
C50 C 0.2069(5) 0.4972(3) 0.3021(3) 0.0537(15) Uani 1 1 d . . . . .
H50A H 0.256503 0.476455 0.271942 0.080 Uiso 1 1 calc R U . . .
H50B H 0.144576 0.521736 0.280258 0.080 Uiso 1 1 calc R U . . .
H50C H 0.166564 0.467595 0.327866 0.080 Uiso 1 1 calc R U . . .
C51 C 0.2135(5) 0.5686(4) 0.3919(3) 0.065(2) Uani 1 1 d . . . . .
H51A H 0.157864 0.539633 0.410060 0.098 Uiso 1 1 calc R U . . .
H51B H 0.165464 0.601040 0.372323 0.098 Uiso 1 1 calc R U . . .
H51C H 0.268740 0.585174 0.424482 0.098 Uiso 1 1 calc R U . . .
C52 C 0.7128(4) 0.4440(2) 0.3300(2) 0.0344(10) Uani 1 1 d . . . . .
H52 H 0.714598 0.474228 0.295996 0.041 Uiso 1 1 calc R U . . .
C53 C 0.7069(6) 0.3826(3) 0.3000(3) 0.0595(17) Uani 1 1 d . . . . .
H53A H 0.716261 0.351687 0.332034 0.089 Uiso 1 1 calc R U . . .
H53B H 0.773103 0.378751 0.270985 0.089 Uiso 1 1 calc R U . . .
H53C H 0.627408 0.377662 0.277728 0.089 Uiso 1 1 calc R U . . .
C54 C 0.8319(6) 0.4509(4) 0.3693(3) 0.065(2) Uani 1 1 d . . . . .
H54A H 0.839753 0.492393 0.383642 0.098 Uiso 1 1 calc R U . . .
H54B H 0.902029 0.440776 0.344331 0.098 Uiso 1 1 calc R U . . .
H54C H 0.830217 0.424033 0.405025 0.098 Uiso 1 1 calc R U . . .
H1H H 0.691(4) 0.585(2) 0.410(2) 0.019(11) Uiso 1 1 d . . . . .
H2H H 0.474(5) 0.635(2) 0.403(3) 0.034(14) 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
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'
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'
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
C28 Al1 C1 114.27(15) . . ?
C28 Al1 H1H 106.3(17) . . ?
C1 Al1 H1H 102.1(17) . . ?
C28 Al1 H2H 110(2) . . ?
C1 Al1 H2H 106(2) . . ?
H1H Al1 H2H 118(3) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 126.9(3) . . ?
C2 N1 C4 121.9(3) . . ?
C1 N2 C3 111.9(3) . . ?
C1 N2 C16 125.8(3) . . ?
C3 N2 C16 122.3(3) . . ?
C30 N3 C28 112.0(3) . . ?
C30 N3 C43 126.4(3) . . ?
C28 N3 C43 121.4(3) . . ?
C30 N4 C29 108.8(3) . . ?
C30 N4 C31 129.0(3) . . ?
C29 N4 C31 122.2(3) . . ?
N2 C1 N1 103.9(3) . . ?
N2 C1 Al1 136.4(3) . . ?
N1 C1 Al1 119.5(3) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C5 C4 C9 123.5(3) . . ?
C5 C4 N1 118.2(3) . . ?
C9 C4 N1 118.2(3) . . ?
C6 C5 C4 117.2(4) . . ?
C6 C5 C13 120.7(4) . . ?
C4 C5 C13 122.1(3) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 116.6(4) . . ?
C8 C9 C10 121.2(4) . . ?
C4 C9 C10 122.2(4) . . ?
C9 C10 C12 111.3(4) . . ?
C9 C10 C11 111.9(4) . . ?
C12 C10 C11 110.5(4) . . ?
C9 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 C15 111.6(3) . . ?
C5 C13 C14 111.8(3) . . ?
C15 C13 C14 110.3(4) . . ?
C5 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 124.1(3) . . ?
C21 C16 N2 117.9(3) . . ?
C17 C16 N2 117.9(3) . . ?
C18 C17 C16 116.8(3) . . ?
C18 C17 C25 121.8(3) . . ?
C16 C17 C25 121.4(3) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.9(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 116.6(3) . . ?
C16 C21 C22 123.3(3) . . ?
C20 C21 C22 120.2(3) . . ?
C24 C22 C23 110.6(4) . . ?
C24 C22 C21 110.8(4) . . ?
C23 C22 C21 112.2(4) . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C21 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C17 113.4(4) . . ?
C26 C25 C27 111.4(5) . . ?
C17 C25 C27 109.9(4) . . ?
C26 C25 H25 107.3 . . ?
C17 C25 H25 107.3 . . ?
C27 C25 H25 107.3 . . ?
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 . . ?
C29 C28 N3 103.0(3) . . ?
C29 C28 Al1 137.7(3) . . ?
N3 C28 Al1 119.2(2) . . ?
C28 C29 N4 109.6(3) . . ?
C28 C29 H29 125.2 . . ?
N4 C29 H29 125.2 . . ?
N3 C30 N4 106.5(3) . . ?
N3 C30 I2 127.5(3) . . ?
N4 C30 I2 125.9(3) . . ?
N3 C30 H30 126.7 . . ?
N4 C30 H30 126.7 . . ?
C32 C31 C36 123.3(4) . . ?
C32 C31 N4 118.7(4) . . ?
C36 C31 N4 117.8(4) . . ?
C31 C32 C33 117.3(4) . . ?
C31 C32 C40 122.0(4) . . ?
C33 C32 C40 120.7(4) . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 121.1(5) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 116.8(4) . . ?
C35 C36 C37 120.8(4) . . ?
C31 C36 C37 122.4(4) . . ?
C39 C37 C36 109.9(4) . . ?
C39 C37 C38 110.3(5) . . ?
C36 C37 C38 114.3(5) . . ?
C39 C37 H37 107.3 . . ?
C36 C37 H37 107.3 . . ?
C38 C37 H37 107.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40 C41 112.5(5) . . ?
C42 C40 C32 110.7(4) . . ?
C41 C40 C32 112.2(4) . . ?
C42 C40 H40 107.0 . . ?
C41 C40 H40 107.0 . . ?
C32 C40 H40 107.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 123.6(4) . . ?
C48 C43 N3 118.7(4) . . ?
C44 C43 N3 117.4(3) . . ?
C45 C44 C43 117.8(5) . . ?
C45 C44 C52 119.7(4) . . ?
C43 C44 C52 122.5(4) . . ?
C46 C45 C44 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C45 C46 C47 122.2(5) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 120.7(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C43 C48 C47 115.2(5) . . ?
C43 C48 C49 121.1(4) . . ?
C47 C48 C49 123.6(5) . . ?
C48 C49 C50 109.9(5) . . ?
C48 C49 C51 111.8(5) . . ?
C50 C49 C51 110.0(4) . . ?
C48 C49 H49 108.3 . . ?
C50 C49 H49 108.3 . . ?
C51 C49 H49 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C44 C52 C53 110.2(5) . . ?
C44 C52 C54 113.8(4) . . ?
C53 C52 C54 110.5(5) . . ?
C44 C52 H52 107.4 . . ?
C53 C52 H52 107.4 . . ?
C54 C52 H52 107.4 . . ?
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 . . ?
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 C28 2.009(4) . ?
Al1 C1 2.058(4) . ?
Al1 H1H 1.52(5) . ?
Al1 H2H 1.52(5) . ?
N1 C1 1.359(5) . ?
N1 C2 1.380(5) . ?
N1 C4 1.441(5) . ?
N2 C1 1.353(5) . ?
N2 C3 1.382(5) . ?
N2 C16 1.444(4) . ?
N3 C30 1.341(5) . ?
N3 C28 1.409(5) . ?
N3 C43 1.448(4) . ?
N4 C30 1.341(5) . ?
N4 C29 1.391(5) . ?
N4 C31 1.447(4) . ?
C2 C3 1.351(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.401(6) . ?
C4 C9 1.408(5) . ?
C5 C6 1.396(5) . ?
C5 C13 1.523(6) . ?
C6 C7 1.385(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.521(6) . ?
C10 C12 1.522(7) . ?
C10 C11 1.532(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.527(6) . ?
C13 C14 1.536(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.399(5) . ?
C16 C17 1.400(5) . ?
C17 C18 1.395(5) . ?
C17 C25 1.526(5) . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.530(5) . ?
C22 C24 1.514(7) . ?
C22 C23 1.519(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.506(6) . ?
C25 C27 1.528(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.364(5) . ?
C29 H29 0.9500 . ?
C30 I2 2.151(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(6) . ?
C31 C36 1.411(6) . ?
C32 C33 1.406(6) . ?
C32 C40 1.514(7) . ?
C33 C34 1.383(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.366(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.515(7) . ?
C37 C39 1.505(8) . ?
C37 C38 1.522(7) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C42 1.493(9) . ?
C40 C41 1.514(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.396(6) . ?
C43 C44 1.400(6) . ?
C44 C45 1.391(6) . ?
C44 C52 1.513(7) . ?
C45 C46 1.340(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.427(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.507(7) . ?
C49 C50 1.526(7) . ?
C49 C51 1.542(7) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.517(7) . ?
C52 C54 1.529(7) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
C3 N2 C1 N1 0.9(4) . . . . ?
C16 N2 C1 N1 -177.7(3) . . . . ?
C3 N2 C1 Al1 -174.0(3) . . . . ?
C16 N2 C1 Al1 7.4(6) . . . . ?
C2 N1 C1 N2 -0.9(4) . . . . ?
C4 N1 C1 N2 178.5(3) . . . . ?
C2 N1 C1 Al1 175.1(3) . . . . ?
C4 N1 C1 Al1 -5.5(5) . . . . ?
C1 N1 C2 C3 0.5(5) . . . . ?
C4 N1 C2 C3 -178.9(4) . . . . ?
N1 C2 C3 N2 0.0(5) . . . . ?
C1 N2 C3 C2 -0.6(5) . . . . ?
C16 N2 C3 C2 178.1(4) . . . . ?
C1 N1 C4 C5 97.3(5) . . . . ?
C2 N1 C4 C5 -83.3(5) . . . . ?
C1 N1 C4 C9 -86.6(5) . . . . ?
C2 N1 C4 C9 92.8(5) . . . . ?
C9 C4 C5 C6 -3.1(6) . . . . ?
N1 C4 C5 C6 172.8(3) . . . . ?
C9 C4 C5 C13 176.3(4) . . . . ?
N1 C4 C5 C13 -7.8(5) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C13 C5 C6 C7 -178.9(4) . . . . ?
C5 C6 C7 C8 2.1(6) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C7 C8 C9 C4 -0.2(6) . . . . ?
C7 C8 C9 C10 -179.0(4) . . . . ?
C5 C4 C9 C8 3.0(6) . . . . ?
N1 C4 C9 C8 -172.9(3) . . . . ?
C5 C4 C9 C10 -178.3(4) . . . . ?
N1 C4 C9 C10 5.8(5) . . . . ?
C8 C9 C10 C12 78.4(5) . . . . ?
C4 C9 C10 C12 -100.3(5) . . . . ?
C8 C9 C10 C11 -45.8(5) . . . . ?
C4 C9 C10 C11 135.5(4) . . . . ?
C6 C5 C13 C15 -75.4(5) . . . . ?
C4 C5 C13 C15 105.3(4) . . . . ?
C6 C5 C13 C14 48.6(5) . . . . ?
C4 C5 C13 C14 -130.7(4) . . . . ?
C1 N2 C16 C21 81.4(5) . . . . ?
C3 N2 C16 C21 -97.1(4) . . . . ?
C1 N2 C16 C17 -101.4(4) . . . . ?
C3 N2 C16 C17 80.1(5) . . . . ?
C21 C16 C17 C18 -1.3(6) . . . . ?
N2 C16 C17 C18 -178.3(3) . . . . ?
C21 C16 C17 C25 -178.8(4) . . . . ?
N2 C16 C17 C25 4.2(5) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C25 C17 C18 C19 177.6(4) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C17 C16 C21 C20 1.4(6) . . . . ?
N2 C16 C21 C20 178.4(3) . . . . ?
C17 C16 C21 C22 -179.7(4) . . . . ?
N2 C16 C21 C22 -2.7(5) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
C19 C20 C21 C22 -179.3(4) . . . . ?
C16 C21 C22 C24 -112.0(5) . . . . ?
C20 C21 C22 C24 66.9(5) . . . . ?
C16 C21 C22 C23 123.9(4) . . . . ?
C20 C21 C22 C23 -57.2(5) . . . . ?
C18 C17 C25 C26 35.4(6) . . . . ?
C16 C17 C25 C26 -147.2(4) . . . . ?
C18 C17 C25 C27 -89.9(5) . . . . ?
C16 C17 C25 C27 87.4(5) . . . . ?
C30 N3 C28 C29 -0.3(4) . . . . ?
C43 N3 C28 C29 176.1(3) . . . . ?
C30 N3 C28 Al1 -180.0(2) . . . . ?
C43 N3 C28 Al1 -3.6(4) . . . . ?
N3 C28 C29 N4 0.2(4) . . . . ?
Al1 C28 C29 N4 179.7(3) . . . . ?
C30 N4 C29 C28 0.0(4) . . . . ?
C31 N4 C29 C28 178.9(3) . . . . ?
C28 N3 C30 N4 0.3(4) . . . . ?
C43 N3 C30 N4 -175.8(3) . . . . ?
C28 N3 C30 I2 -176.6(3) . . . . ?
C43 N3 C30 I2 7.2(5) . . . . ?
C29 N4 C30 N3 -0.2(4) . . . . ?
C31 N4 C30 N3 -179.0(3) . . . . ?
C29 N4 C30 I2 176.8(3) . . . . ?
C31 N4 C30 I2 -2.0(6) . . . . ?
C30 N4 C31 C32 93.2(5) . . . . ?
C29 N4 C31 C32 -85.5(5) . . . . ?
C30 N4 C31 C36 -92.8(5) . . . . ?
C29 N4 C31 C36 88.5(4) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
N4 C31 C32 C33 174.3(4) . . . . ?
C36 C31 C32 C40 -180.0(4) . . . . ?
N4 C31 C32 C40 -6.4(6) . . . . ?
C31 C32 C33 C34 -1.7(7) . . . . ?
C40 C32 C33 C34 179.0(5) . . . . ?
C32 C33 C34 C35 1.6(8) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C34 C35 C36 C31 -0.5(7) . . . . ?
C34 C35 C36 C37 177.5(4) . . . . ?
C32 C31 C36 C35 0.4(6) . . . . ?
N4 C31 C36 C35 -173.3(4) . . . . ?
C32 C31 C36 C37 -177.5(4) . . . . ?
N4 C31 C36 C37 8.8(6) . . . . ?
C35 C36 C37 C39 -82.8(6) . . . . ?
C31 C36 C37 C39 95.1(6) . . . . ?
C35 C36 C37 C38 41.9(7) . . . . ?
C31 C36 C37 C38 -140.3(5) . . . . ?
C31 C32 C40 C42 -99.9(6) . . . . ?
C33 C32 C40 C42 79.4(7) . . . . ?
C31 C32 C40 C41 133.5(5) . . . . ?
C33 C32 C40 C41 -47.2(6) . . . . ?
C30 N3 C43 C48 -102.0(4) . . . . ?
C28 N3 C43 C48 82.1(4) . . . . ?
C30 N3 C43 C44 84.2(5) . . . . ?
C28 N3 C43 C44 -91.7(4) . . . . ?
C48 C43 C44 C45 -0.9(6) . . . . ?
N3 C43 C44 C45 172.5(4) . . . . ?
C48 C43 C44 C52 177.0(4) . . . . ?
N3 C43 C44 C52 -9.6(5) . . . . ?
C43 C44 C45 C46 -0.4(7) . . . . ?
C52 C44 C45 C46 -178.4(4) . . . . ?
C44 C45 C46 C47 1.4(8) . . . . ?
C45 C46 C47 C48 -1.0(8) . . . . ?
C44 C43 C48 C47 1.2(6) . . . . ?
N3 C43 C48 C47 -172.1(3) . . . . ?
C44 C43 C48 C49 -175.8(4) . . . . ?
N3 C43 C48 C49 10.8(6) . . . . ?
C46 C47 C48 C43 -0.3(6) . . . . ?
C46 C47 C48 C49 176.7(4) . . . . ?
C43 C48 C49 C50 87.3(5) . . . . ?
C47 C48 C49 C50 -89.5(5) . . . . ?
C43 C48 C49 C51 -150.1(5) . . . . ?
C47 C48 C49 C51 33.0(6) . . . . ?
C45 C44 C52 C53 75.6(5) . . . . ?
C43 C44 C52 C53 -102.3(5) . . . . ?
C45 C44 C52 C54 -49.1(6) . . . . ?
C43 C44 C52 C54 133.0(5) . . . . ?
