#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:33:36 +0100 (Fri 06 de Dec de 2024) $
#$Revision: 296540 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717175.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_7717175
loop_
_publ_author_name
'Koptseva, Tatyana S.'
'Skatova, Alexandra A.'
'Moskalev, Mikhail V.'
'Rumyantcev, Roman V.'
'Fedushkin, Igor L.'
_publ_section_title
;
 Hydro-coupling of isocyanates promoted by 1,2-bis(arylimino)acenaphthene
 aluminum hydrides.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17308
_journal_page_last               17312
_journal_paper_doi               10.1039/d4dt02597k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C46 H60 Al N4 O2'
_chemical_formula_weight         727.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-20 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.294(2)
_cell_angle_beta                 101.579(2)
_cell_angle_gamma                116.479(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1372(2)
_cell_length_b                   10.9091(3)
_cell_length_c                   22.0327(6)
_cell_measurement_reflns_used    7087
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8270
_cell_measurement_theta_min      2.2930
_cell_volume                     2124.09(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_publication_material
'Diamond. Ver. 3.2k. (Putz & Brandernburg, 2014)'
_computing_structure_refinement  SHELXL-2019/3
_computing_structure_solution    SHELXT-2014/5
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0704
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            40367
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_min         2.207
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       plate
_exptl_crystal_F_000             786
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         12438
_refine_ls_number_restraints     186
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²+0.8443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1566
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7395
_reflns_number_total             12438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02597k2.cif
_cod_data_source_block           albianocntbu
_cod_depositor_comments
'Adding full bibliography for 7717170--7717178.cif.'
_cod_original_cell_volume        2124.08(10)
_cod_database_code               7717175
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.983
_oxdiff_exptl_absorpt_empirical_full_min 0.774
_oxdiff_exptl_absorpt_empirical_full_max 1.388
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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
Al1 Al 0.54083(7) 0.85055(6) 0.25591(3) 0.02109(14) Uani 1 1 d . . . . .
O1 O 0.72796(15) 0.88340(14) 0.23643(6) 0.0257(3) Uani 1 1 d D . . . .
O2 O 0.39262(15) 0.89266(14) 0.27843(6) 0.0243(3) Uani 1 1 d D . . . .
N1 N 0.51878(17) 0.69804(17) 0.30927(7) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.40166(18) 0.69430(17) 0.19042(7) 0.0215(3) Uani 1 1 d . . . . .
N3 N 0.7285(2) 1.0033(2) 0.31575(9) 0.0242(5) Uani 0.7681(15) 1 d D U P A 1
N4 N 0.5088(2) 0.9985(2) 0.20524(9) 0.0236(5) Uani 0.7681(15) 1 d D U P A 1
N3' N 0.5985(7) 0.9933(7) 0.1979(3) 0.0242(5) Uani 0.2319(15) 1 d D U P A 2
N4' N 0.6248(6) 1.0004(7) 0.3327(3) 0.0236(5) Uani 0.2319(15) 1 d D U P A 2
C1 C 0.4267(2) 0.5754(2) 0.27766(8) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.3629(2) 0.5739(2) 0.21325(9) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.2627(2) 0.4303(2) 0.18712(9) 0.0239(4) Uani 1 1 d . . . . .
C4 C 0.2692(2) 0.3499(2) 0.23717(9) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.3688(2) 0.4331(2) 0.29317(9) 0.0212(4) Uani 1 1 d . . . . .
C6 C 0.3882(2) 0.3678(2) 0.34522(9) 0.0261(4) Uani 1 1 d . . . . .
H6A H 0.453765 0.419482 0.383357 0.031 Uiso 1 1 calc R U . . .
C7 C 0.3084(3) 0.2220(2) 0.34070(10) 0.0299(5) Uani 1 1 d . . . . .
H7A H 0.322690 0.177032 0.376432 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2115(2) 0.1433(2) 0.28684(10) 0.0313(5) Uani 1 1 d . . . . .
H8A H 0.159249 0.045949 0.285969 0.038 Uiso 1 1 calc R U . . .
C9 C 0.1889(2) 0.2072(2) 0.23220(10) 0.0266(4) Uani 1 1 d . . . . .
C10 C 0.0941(3) 0.1408(2) 0.17276(11) 0.0343(5) Uani 1 1 d . . . . .
H10A H 0.034286 0.043594 0.166908 0.041 Uiso 1 1 calc R U . . .
C11 C 0.0892(3) 0.2172(2) 0.12406(11) 0.0365(5) Uani 1 1 d . . . . .
H11A H 0.026220 0.170627 0.084670 0.044 Uiso 1 1 calc R U . . .
C12 C 0.1737(2) 0.3627(2) 0.12965(10) 0.0308(5) Uani 1 1 d . . . . .
H12A H 0.168997 0.412332 0.094645 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5853(2) 0.6993(2) 0.37354(8) 0.0199(4) Uani 1 1 d . . . . .
C14 C 0.5102(2) 0.7070(2) 0.41957(9) 0.0243(4) Uani 1 1 d . . . . .
C15 C 0.5729(3) 0.7005(2) 0.48087(9) 0.0320(5) Uani 1 1 d . . . . .
H15A H 0.523468 0.704562 0.512623 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7049(3) 0.6884(2) 0.49692(10) 0.0344(5) Uani 1 1 d . . . . .
H16A H 0.745232 0.683551 0.539147 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7781(2) 0.6833(2) 0.45100(9) 0.0295(5) Uani 1 1 d . . . . .
H17A H 0.869493 0.675755 0.462257 0.035 Uiso 1 1 calc R U . . .
C18 C 0.7208(2) 0.6888(2) 0.38866(9) 0.0229(4) Uani 1 1 d . . . . .
C19 C 0.3645(2) 0.7200(2) 0.40352(10) 0.0295(5) Uani 1 1 d . . . . .
H19A H 0.348878 0.740633 0.359229 0.035 Uiso 1 1 calc R U . . .
C20 C 0.3733(3) 0.8380(3) 0.44457(14) 0.0508(7) Uani 1 1 d . . . . .
H20A H 0.465708 0.922083 0.443726 0.076 Uiso 1 1 calc R U . . .
H20B H 0.374914 0.814303 0.487467 0.076 Uiso 1 1 calc R U . . .
H20C H 0.284855 0.853263 0.428837 0.076 Uiso 1 1 calc R U . . .
C21 C 0.2290(3) 0.5860(3) 0.40919(13) 0.0448(6) Uani 1 1 d . . . . .
H21A H 0.136309 0.596392 0.397173 0.067 Uiso 1 1 calc R U . . .
H21B H 0.241486 0.564001 0.452383 0.067 Uiso 1 1 calc R U . . .
H21C H 0.221862 0.511409 0.381665 0.067 Uiso 1 1 calc R U . . .
C22 C 0.8026(2) 0.6794(2) 0.33960(10) 0.0271(4) Uani 1 1 d . . . . .
H22A H 0.752088 0.696529 0.299007 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9689(3) 0.7892(3) 0.35545(12) 0.0387(6) Uani 1 1 d . . . . .
H23A H 1.016937 0.784739 0.321674 0.058 Uiso 1 1 calc R U . . .
H23B H 1.021706 0.772391 0.394345 0.058 Uiso 1 1 calc R U . . .
H23C H 0.974054 0.880723 0.360449 0.058 Uiso 1 1 calc R U . . .
C24 C 0.7925(3) 0.5361(2) 0.33151(11) 0.0375(5) Uani 1 1 d . . . . .
H24A H 0.845772 0.532942 0.299478 0.056 Uiso 1 1 calc R U . . .
H24B H 0.686052 0.467387 0.318787 0.056 Uiso 1 1 calc R U . . .
H24C H 0.839247 0.516151 0.371085 0.056 Uiso 1 1 calc R U . . .
C25 C 0.3281(2) 0.6912(2) 0.12706(9) 0.0230(4) Uani 1 1 d . . . . .
C26 C 0.1812(2) 0.6792(2) 0.11440(9) 0.0266(4) Uani 1 1 d . . . . .
C27 C 0.1106(2) 0.6706(2) 0.05207(10) 0.0325(5) Uani 1 1 d . . . . .
H27A H 0.011775 0.663734 0.042194 0.039 Uiso 1 1 calc R U . . .
C28 C 0.1814(3) 0.6721(2) 0.00454(10) 0.0344(5) Uani 1 1 d . . . . .
H28A H 0.130794 0.664849 -0.037567 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3262(3) 0.6840(2) 0.01830(9) 0.0321(5) Uani 1 1 d . . . . .
H29A H 0.374017 0.684966 -0.014756 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4032(2) 0.6946(2) 0.07935(9) 0.0261(4) Uani 1 1 d . . . . .
C31 C 0.0985(2) 0.6765(2) 0.16521(10) 0.0299(5) Uani 1 1 d . . . . .
H31A H 0.169796 0.691923 0.206384 0.036 Uiso 1 1 calc R U . . .
C32 C 0.0509(3) 0.7913(3) 0.16246(13) 0.0437(6) Uani 1 1 d . . . . .
H32A H 0.002170 0.789260 0.196865 0.066 Uiso 1 1 calc R U . . .
H32B H -0.020320 0.777656 0.122695 0.066 Uiso 1 1 calc R U . . .
H32C H 0.140420 0.880572 0.166057 0.066 Uiso 1 1 calc R U . . .
C33 C -0.0398(3) 0.5368(3) 0.16166(11) 0.0384(6) Uani 1 1 d . . . . .
H33A H -0.092048 0.539434 0.194175 0.058 Uiso 1 1 calc R U . . .
H33B H -0.007078 0.464818 0.167875 0.058 Uiso 1 1 calc R U . . .
H33C H -0.108736 0.516754 0.120672 0.058 Uiso 1 1 calc R U . . .
C34 C 0.5619(3) 0.7068(3) 0.09432(9) 0.0322(5) Uani 1 1 d . . . . .
H34A H 0.613239 0.757575 0.136914 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6577(3) 0.7885(3) 0.04944(11) 0.0421(6) Uani 1 1 d . . . . .
H35A H 0.763137 0.807683 0.065611 0.063 Uiso 1 1 calc R U . . .
H35B H 0.651935 0.875477 0.045427 0.063 Uiso 1 1 calc R U . . .
H35C H 0.619338 0.734544 0.008501 0.063 Uiso 1 1 calc R U . . .
C36 C 0.5580(3) 0.5654(3) 0.09630(12) 0.0492(7) Uani 1 1 d . . . . .
H36A H 0.661620 0.576521 0.104638 0.074 Uiso 1 1 calc R U . . .
H36B H 0.500938 0.510053 0.056133 0.074 Uiso 1 1 calc R U . . .
H36C H 0.509039 0.518980 0.129413 0.074 Uiso 1 1 calc R U . . .
C37 C 0.8060(3) 0.9840(3) 0.28055(11) 0.0259(5) Uani 0.7681(15) 1 d D U P A 1
H37A H 0.912182 1.039088 0.286419 0.031 Uiso 0.7681(15) 1 calc R U P A 1
C38 C 0.7942(3) 1.1155(3) 0.36737(13) 0.0283(7) Uani 0.7681(15) 1 d D U P A 1
C39 C 0.9360(4) 1.2386(4) 0.35741(18) 0.0497(9) Uani 0.7681(15) 1 d D U P A 1
H39A H 0.913581 1.269297 0.316625 0.074 Uiso 0.7681(15) 1 calc R U P A 1
H39B H 1.016732 1.211657 0.359005 0.074 Uiso 0.7681(15) 1 calc R U P A 1
H39C H 0.968699 1.313806 0.390184 0.074 Uiso 0.7681(15) 1 calc R U P A 1
C40 C 0.6744(4) 1.1624(4) 0.36919(16) 0.0433(8) Uani 0.7681(15) 1 d D U P A 1
H40A H 0.580466 1.083213 0.373119 0.065 Uiso 0.7681(15) 1 calc R U P A 1
H40B H 0.655635 1.202386 0.330663 0.065 Uiso 0.7681(15) 1 calc R U P A 1
H40C H 0.709853 1.231709 0.404965 0.065 Uiso 0.7681(15) 1 calc R U P A 1
C41 C 0.8291(6) 1.0588(5) 0.42824(19) 0.0356(8) Uani 0.7681(15) 1 d D U P A 1
H41A H 0.734582 0.989054 0.437019 0.053 Uiso 0.7681(15) 1 calc R U P A 1
H41B H 0.879722 1.133956 0.462236 0.053 Uiso 0.7681(15) 1 calc R U P A 1
H41C H 0.895401 1.017053 0.424627 0.053 Uiso 0.7681(15) 1 calc R U P A 1
C42 C 0.4147(3) 0.9864(3) 0.23898(11) 0.0256(5) Uani 0.7681(15) 1 d D U P A 1
H42A H 0.363870 1.041977 0.235628 0.031 Uiso 0.7681(15) 1 calc R U P A 1
C43 C 0.5495(3) 1.1024(3) 0.16022(14) 0.0283(7) Uani 0.7681(15) 1 d D U P A 1
C44 C 0.5613(5) 1.2387(4) 0.18355(19) 0.0589(10) Uani 0.7681(15) 1 d D U P A 1
H44A H 0.460334 1.227136 0.184860 0.088 Uiso 0.7681(15) 1 calc R U P A 1
H44B H 0.604101 1.307594 0.155388 0.088 Uiso 0.7681(15) 1 calc R U P A 1
H44C H 0.626967 1.269464 0.225488 0.088 Uiso 0.7681(15) 1 calc R U P A 1
C45 C 0.4299(5) 1.0443(5) 0.09996(19) 0.0618(14) Uani 0.7681(15) 1 d D U P A 1
H45A H 0.429544 0.961366 0.082523 0.093 Uiso 0.7681(15) 1 calc R U P A 1
H45B H 0.452264 1.113213 0.070147 0.093 Uiso 0.7681(15) 1 calc R U P A 1
H45C H 0.330342 1.020891 0.108233 0.093 Uiso 0.7681(15) 1 calc R U P A 1
C46 C 0.7027(4) 1.1261(4) 0.14931(18) 0.0548(9) Uani 0.7681(15) 1 d D U P A 1
H46A H 0.697714 1.037644 0.136497 0.082 Uiso 0.7681(15) 1 calc R U P A 1
H46B H 0.780381 1.168549 0.187937 0.082 Uiso 0.7681(15) 1 calc R U P A 1
H46C H 0.728430 1.187168 0.116512 0.082 Uiso 0.7681(15) 1 calc R U P A 1
C37' C 0.7193(8) 0.9791(7) 0.2037(4) 0.0259(5) Uani 0.2319(15) 1 d D U P A 2
H37B H 0.799069 1.036333 0.184907 0.031 Uiso 0.2319(15) 1 calc R U P A 2
C38' C 0.5804(10) 1.1016(8) 0.1620(4) 0.0283(7) Uani 0.2319(15) 1 d D U P A 2
C39' C 0.5242(12) 1.1714(12) 0.2031(5) 0.0497(9) Uani 0.2319(15) 1 d D U P A 2
H39D H 0.610910 1.245568 0.231622 0.074 Uiso 0.2319(15) 1 calc R U P A 2
H39E H 0.460763 1.103685 0.227311 0.074 Uiso 0.2319(15) 1 calc R U P A 2
H39F H 0.464663 1.209878 0.177025 0.074 Uiso 0.2319(15) 1 calc R U P A 2
C40' C 0.7252(10) 1.2102(11) 0.1468(5) 0.0433(8) Uani 0.2319(15) 1 d D U P A 2
H40D H 0.747690 1.172509 0.111991 0.065 Uiso 0.2319(15) 1 calc R U P A 2
H40E H 0.809037 1.236676 0.183419 0.065 Uiso 0.2319(15) 1 calc R U P A 2
H40F H 0.711933 1.291329 0.135255 0.065 Uiso 0.2319(15) 1 calc R U P A 2
C41' C 0.4668(13) 1.0331(14) 0.1004(5) 0.0356(8) Uani 0.2319(15) 1 d D U P A 2
H41D H 0.502293 0.980876 0.077540 0.053 Uiso 0.2319(15) 1 calc R U P A 2
H41E H 0.456618 1.103815 0.075463 0.053 Uiso 0.2319(15) 1 calc R U P A 2
H41F H 0.368368 0.970512 0.108599 0.053 Uiso 0.2319(15) 1 calc R U P A 2
C42' C 0.4891(6) 0.9860(7) 0.3240(3) 0.0256(5) Uani 0.2319(15) 1 d D U P A 2
H42B H 0.461370 1.038596 0.348548 0.031 Uiso 0.2319(15) 1 calc R U P A 2
C43' C 0.7577(9) 1.1091(8) 0.3767(4) 0.0283(7) Uani 0.2319(15) 1 d D U P A 2
C44' C 0.8823(15) 1.1755(13) 0.3411(6) 0.0589(10) Uani 0.2319(15) 1 d D U P A 2
H44D H 0.870646 1.249777 0.319603 0.088 Uiso 0.2319(15) 1 calc R U P A 2
H44E H 0.874984 1.106112 0.310405 0.088 Uiso 0.2319(15) 1 calc R U P A 2
H44F H 0.981217 1.213378 0.370313 0.088 Uiso 0.2319(15) 1 calc R U P A 2
C45' C 0.815(3) 1.046(2) 0.4311(8) 0.0618(14) Uani 0.2319(15) 1 d D U P A 2
H45D H 0.741113 0.948959 0.429817 0.093 Uiso 0.2319(15) 1 calc R U P A 2
H45E H 0.826797 1.096061 0.470444 0.093 Uiso 0.2319(15) 1 calc R U P A 2
H45F H 0.912132 1.051582 0.427828 0.093 Uiso 0.2319(15) 1 calc R U P A 2
C46' C 0.7228(15) 1.2191(13) 0.4016(6) 0.0548(9) Uani 0.2319(15) 1 d D U P A 2
H46D H 0.644278 1.177285 0.425301 0.082 Uiso 0.2319(15) 1 calc R U P A 2
H46E H 0.686956 1.260144 0.366662 0.082 Uiso 0.2319(15) 1 calc R U P A 2
H46F H 0.814673 1.290814 0.428822 0.082 Uiso 0.2319(15) 1 calc R U P A 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 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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'
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
O2 Al1 O1 157.97(7) . . ?
O2 Al1 N3' 94.84(19) . . ?
O1 Al1 N3' 69.05(18) . . ?
O2 Al1 N2 97.84(7) . . ?
O1 Al1 N2 98.67(7) . . ?
N3' Al1 N2 95.9(2) . . ?
O2 Al1 N1 98.09(7) . . ?
O1 Al1 N1 98.37(7) . . ?
N3' Al1 N1 167.06(19) . . ?
N2 Al1 N1 82.74(7) . . ?
O2 Al1 N3 97.45(8) . . ?
O1 Al1 N3 66.22(7) . . ?
N2 Al1 N3 164.65(8) . . ?
N1 Al1 N3 96.38(8) . . ?
O2 Al1 N4 67.41(7) . . ?
O1 Al1 N4 96.81(8) . . ?
N2 Al1 N4 94.46(8) . . ?
N1 Al1 N4 164.81(8) . . ?
N3 Al1 N4 90.21(9) . . ?
O2 Al1 N4' 65.65(16) . . ?
O1 Al1 N4' 98.83(17) . . ?
N3' Al1 N4' 91.6(3) . . ?
N2 Al1 N4' 162.45(17) . . ?
N1 Al1 N4' 93.38(19) . . ?
O2 Al1 C37' 127.04(15) . . ?
O1 Al1 C37' 34.81(13) . . ?
N3' Al1 C37' 34.32(14) . . ?
N2 Al1 C37' 100.5(2) . . ?
N1 Al1 C37' 133.18(14) . . ?
N4' Al1 C37' 94.6(3) . . ?
O2 Al1 C42 34.25(7) . . ?
O1 Al1 C42 128.03(8) . . ?
N2 Al1 C42 98.51(8) . . ?
N1 Al1 C42 132.29(8) . . ?
N3 Al1 C42 93.40(9) . . ?
N4 Al1 C42 33.20(7) . . ?
O2 Al1 C37 128.35(8) . . ?
O1 Al1 C37 33.32(7) . . ?
N2 Al1 C37 131.99(8) . . ?
N1 Al1 C37 100.51(8) . . ?
N3 Al1 C37 32.98(7) . . ?
N4 Al1 C37 92.47(9) . . ?
C42 Al1 C37 112.27(9) . . ?
O2 Al1 C42' 33.12(12) . . ?
O1 Al1 C42' 129.47(15) . . ?
N3' Al1 C42' 93.1(3) . . ?
N2 Al1 C42' 130.81(14) . . ?
N1 Al1 C42' 97.5(2) . . ?
N4' Al1 C42' 32.55(13) . . ?
C37' Al1 C42' 113.2(3) . . ?
C37' O1 Al1 88.1(3) . . ?
C37 O1 Al1 92.81(14) . . ?
C42' O2 Al1 94.1(3) . . ?
C42 O2 Al1 91.28(13) . . ?
C1 N1 C13 116.65(16) . . ?
C1 N1 Al1 111.72(12) . . ?
C13 N1 Al1 131.62(13) . . ?
C2 N2 C25 116.55(16) . . ?
C2 N2 Al1 111.39(12) . . ?
C25 N2 Al1 131.75(13) . . ?
C37 N3 C38 123.6(2) . . ?
C37 N3 Al1 85.95(15) . . ?
C38 N3 Al1 149.79(17) . . ?
C42 N4 C43 122.7(2) . . ?
C42 N4 Al1 84.85(15) . . ?
C43 N4 Al1 151.98(17) . . ?
C37' N3' C38' 120.6(6) . . ?
C37' N3' Al1 85.4(4) . . ?
C38' N3' Al1 153.5(6) . . ?
C42' N4' C43' 124.6(6) . . ?
C42' N4' Al1 86.0(4) . . ?
C43' N4' Al1 148.3(5) . . ?
N1 C1 C2 116.69(17) . . ?
N1 C1 C5 134.79(17) . . ?
C2 C1 C5 108.51(16) . . ?
N2 C2 C1 117.44(17) . . ?
N2 C2 C3 134.13(18) . . ?
C1 C2 C3 108.42(17) . . ?
C12 C3 C4 118.14(19) . . ?
C12 C3 C2 136.3(2) . . ?
C4 C3 C2 105.57(16) . . ?
C9 C4 C3 124.14(19) . . ?
C9 C4 C5 123.92(19) . . ?
C3 C4 C5 111.94(18) . . ?
C6 C5 C4 118.01(18) . . ?
C6 C5 C1 136.45(18) . . ?
C4 C5 C1 105.55(16) . . ?
C5 C6 C7 118.76(19) . . ?
C5 C6 H6A 120.6 . . ?
C7 C6 H6A 120.6 . . ?
C8 C7 C6 122.6(2) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C4 C9 C10 116.3(2) . . ?
C4 C9 C8 116.52(19) . . ?
C10 C9 C8 127.2(2) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 123.1(2) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C3 C12 C11 118.4(2) . . ?
C3 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C18 C13 C14 121.64(17) . . ?
C18 C13 N1 119.30(16) . . ?
C14 C13 N1 119.03(16) . . ?
C15 C14 C13 117.72(18) . . ?
C15 C14 C19 120.45(18) . . ?
C13 C14 C19 121.83(17) . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C15 C16 C17 119.44(19) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C13 117.83(18) . . ?
C17 C18 C22 119.81(18) . . ?
C13 C18 C22 122.33(17) . . ?
C14 C19 C21 111.28(19) . . ?
C14 C19 C20 111.47(19) . . ?
C21 C19 C20 109.86(19) . . ?
C14 C19 H19A 108.0 . . ?
C21 C19 H19A 108.0 . . ?
C20 C19 H19A 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 111.27(18) . . ?
C18 C22 C23 111.28(18) . . ?
C24 C22 C23 110.12(18) . . ?
C18 C22 H22A 108.0 . . ?
C24 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
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 C30 122.05(17) . . ?
C26 C25 N2 119.02(17) . . ?
C30 C25 N2 118.88(17) . . ?
C27 C26 C25 117.49(19) . . ?
C27 C26 C31 119.61(18) . . ?
C25 C26 C31 122.90(17) . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C27 C28 C29 119.91(19) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C29 C30 C25 117.65(19) . . ?
C29 C30 C34 121.37(19) . . ?
C25 C30 C34 120.98(17) . . ?
C26 C31 C32 111.55(19) . . ?
C26 C31 C33 111.55(18) . . ?
C32 C31 C33 109.92(19) . . ?
C26 C31 H31A 107.9 . . ?
C32 C31 H31A 107.9 . . ?
C33 C31 H31A 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 111.4(2) . . ?
C30 C34 C35 113.11(18) . . ?
C36 C34 C35 109.94(19) . . ?
C30 C34 H34A 107.4 . . ?
C36 C34 H34A 107.4 . . ?
C35 C34 H34A 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 O1 114.8(2) . . ?
N3 C37 Al1 61.08(13) . . ?
O1 C37 Al1 53.86(11) . . ?
N3 C37 H37A 122.6 . . ?
O1 C37 H37A 122.6 . . ?
Al1 C37 H37A 174.6 . . ?
N3 C38 C40 106.6(2) . . ?
N3 C38 C41 108.9(3) . . ?
C40 C38 C41 109.8(3) . . ?
N3 C38 C39 112.5(2) . . ?
C40 C38 C39 108.4(3) . . ?
C41 C38 C39 110.5(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 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 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 O2 116.3(2) . . ?
N4 C42 Al1 61.95(13) . . ?
O2 C42 Al1 54.47(11) . . ?
N4 C42 H42A 121.8 . . ?
O2 C42 H42A 121.8 . . ?
Al1 C42 H42A 175.4 . . ?
N4 C43 C45 108.2(3) . . ?
N4 C43 C44 112.9(3) . . ?
C45 C43 C44 109.4(3) . . ?
N4 C43 C46 107.3(2) . . ?
C45 C43 C46 110.1(3) . . ?
C44 C43 C46 108.9(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N3' C37' O1 117.1(6) . . ?
N3' C37' Al1 60.2(4) . . ?
O1 C37' Al1 57.1(3) . . ?
N3' C37' H37B 121.4 . . ?
O1 C37' H37B 121.4 . . ?
Al1 C37' H37B 175.6 . . ?
N3' C38' C39' 105.1(8) . . ?
N3' C38' C41' 108.6(9) . . ?
C39' C38' C41' 112.3(6) . . ?
N3' C38' C40' 114.8(8) . . ?
C39' C38' C40' 108.7(6) . . ?
C41' C38' C40' 107.5(6) . . ?
C38' C39' H39D 109.5 . . ?
C38' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C38' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C38' C40' H40D 109.5 . . ?
C38' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C38' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C38' C41' H41D 109.5 . . ?
C38' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C38' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
N4' C42' O2 114.2(5) . . ?
N4' C42' Al1 61.4(4) . . ?
O2 C42' Al1 52.8(2) . . ?
N4' C42' H42B 122.9 . . ?
O2 C42' H42B 122.9 . . ?
Al1 C42' H42B 175.3 . . ?
N4' C43' C46' 112.3(9) . . ?
N4' C43' C44' 107.1(9) . . ?
C46' C43' C44' 109.2(6) . . ?
N4' C43' C45' 110.4(12) . . ?
C46' C43' C45' 109.5(7) . . ?
C44' C43' C45' 108.3(7) . . ?
C43' C44' H44D 109.5 . . ?
C43' C44' H44E 109.5 . . ?
H44D C44' H44E 109.5 . . ?
C43' C44' H44F 109.5 . . ?
H44D C44' H44F 109.5 . . ?
H44E C44' H44F 109.5 . . ?
C43' C45' H45D 109.5 . . ?
C43' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C43' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C43' C46' H46D 109.5 . . ?
C43' C46' H46E 109.5 . . ?
H46D C46' H46E 109.5 . . ?
C43' C46' H46F 109.5 . . ?
H46D C46' H46F 109.5 . . ?
H46E C46' H46F 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 O2 1.9045(15) . ?
Al1 O1 1.9062(15) . ?
Al1 N3' 1.977(7) . ?
Al1 N2 1.9977(17) . ?
Al1 N1 1.9985(17) . ?
Al1 N3 2.069(2) . ?
Al1 N4 2.073(2) . ?
Al1 N4' 2.101(7) . ?
Al1 C37' 2.270(7) . ?
Al1 C42 2.340(3) . ?
Al1 C37 2.357(3) . ?
Al1 C42' 2.386(6) . ?
O1 C37' 1.296(4) . ?
O1 C37 1.297(3) . ?
O2 C42' 1.307(4) . ?
O2 C42 1.317(3) . ?
N1 C1 1.328(2) . ?
N1 C13 1.438(2) . ?
N2 C2 1.326(2) . ?
N2 C25 1.437(2) . ?
N3 C37 1.286(3) . ?
N3 C38 1.479(3) . ?
N4 C42 1.286(3) . ?
N4 C43 1.482(3) . ?
N3' C37' 1.284(4) . ?
N3' C38' 1.484(4) . ?
N4' C42' 1.287(4) . ?
N4' C43' 1.483(4) . ?
C1 C2 1.434(3) . ?
C1 C5 1.464(3) . ?
C2 C3 1.467(3) . ?
C3 C12 1.379(3) . ?
C3 C4 1.423(3) . ?
C4 C9 1.389(3) . ?
C4 C5 1.427(3) . ?
C5 C6 1.380(3) . ?
C6 C7 1.419(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.371(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.424(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.424(3) . ?
C10 C11 1.369(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.403(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.389(3) . ?
C14 C19 1.518(3) . ?
C15 C16 1.379(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17A 0.9500 . ?
C18 C22 1.517(3) . ?
C19 C21 1.523(3) . ?
C19 C20 1.529(3) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.527(3) . ?
C22 C23 1.535(3) . ?
C22 H22A 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 1.404(3) . ?
C25 C30 1.408(3) . ?
C26 C27 1.397(3) . ?
C26 C31 1.520(3) . ?
C27 C28 1.380(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29A 0.9500 . ?
C30 C34 1.519(3) . ?
C31 C32 1.527(3) . ?
C31 C33 1.531(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.526(3) . ?
C34 C35 1.529(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9500 . ?
C38 C40 1.520(3) . ?
C38 C41 1.523(3) . ?
C38 C39 1.525(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9500 . ?
C43 C45 1.515(3) . ?
C43 C44 1.516(3) . ?
C43 C46 1.526(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C37' H37B 0.9500 . ?
C38' C39' 1.522(5) . ?
C38' C41' 1.523(5) . ?
C38' C40' 1.523(5) . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42B 0.9500 . ?
C43' C46' 1.522(5) . ?
C43' C44' 1.524(5) . ?
C43' C45' 1.527(5) . ?
C44' H44D 0.9800 . ?
C44' H44E 0.9800 . ?
C44' H44F 0.9800 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' H46D 0.9800 . ?
C46' H46E 0.9800 . ?
C46' H46F 0.9800 . ?
