#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:33:36 +0100 (Fri 06 de Dec de 2024) $
#$Revision: 296540 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717177.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_7717177
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            'C91 H83.91 Al Cl0.09 N4'
_chemical_formula_weight         1263.78
_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
_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
_cell_angle_beta                 103.845(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4157(3)
_cell_length_b                   19.8661(4)
_cell_length_c                   26.8279(6)
_cell_measurement_reflns_used    14222
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.1050
_cell_measurement_theta_min      1.9250
_cell_volume                     6942.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_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 0.999
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75318
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.869
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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            black
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       prism
_exptl_crystal_F_000             2690
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         12252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0491
_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)+(0.0416P)²+4.2848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8748
_reflns_number_total             12252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02597k2.cif
_cod_data_source_block           albianncnh
_cod_depositor_comments
'Adding full bibliography for 7717170--7717178.cif.'
_cod_original_cell_volume        6942.3(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7717177
_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   0.978
_shelx_estimated_absorpt_t_max   0.985
_oxdiff_exptl_absorpt_empirical_full_min 0.964
_oxdiff_exptl_absorpt_empirical_full_max 1.072
_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+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 0.37851(5) 0.65492(3) 0.69809(2) 0.02434(16) Uani 1 1 d . . . . .
H1 H 0.4367(19) 0.5887(15) 0.7113(11) 0.017(9) Uiso 0.907(3) 1 d . . P A 1
Cl1 Cl 0.4354(5) 0.5639(4) 0.7287(3) 0.031(3) Uani 0.093(3) 1 d . . P A 2
N1 N 0.42866(12) 0.67689(8) 0.63389(6) 0.0201(4) Uani 1 1 d . . . . .
N2 N 0.46591(13) 0.72979(8) 0.72661(6) 0.0201(4) Uani 1 1 d . . . . .
N3 N 0.23221(14) 0.64900(10) 0.66974(7) 0.0302(4) Uani 1 1 d . . . . .
N4 N 0.29551(15) 0.65325(10) 0.75321(7) 0.0326(5) Uani 1 1 d . . . . .
C1 C 0.50682(15) 0.72054(10) 0.64621(8) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.52578(15) 0.74996(10) 0.69644(8) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.60898(15) 0.79916(10) 0.70202(8) 0.0216(5) Uani 1 1 d . . . . .
C4 C 0.64115(16) 0.79524(11) 0.65545(8) 0.0235(5) Uani 1 1 d . . . . .
C5 C 0.58282(15) 0.74855(10) 0.62027(8) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.60767(16) 0.73935(11) 0.57405(8) 0.0264(5) Uani 1 1 d . . . . .
H6A H 0.569848 0.708728 0.549462 0.032 Uiso 1 1 calc R U . . .
C7 C 0.69063(17) 0.77624(12) 0.56356(9) 0.0322(6) Uani 1 1 d . . . . .
H7A H 0.708891 0.768930 0.531896 0.039 Uiso 1 1 calc R U . . .
C8 C 0.74557(17) 0.82212(12) 0.59745(9) 0.0341(6) Uani 1 1 d . . . . .
H8A H 0.800427 0.846071 0.588852 0.041 Uiso 1 1 calc R U . . .
C9 C 0.72099(16) 0.83407(11) 0.64533(9) 0.0289(5) Uani 1 1 d . . . . .
C10 C 0.76760(17) 0.88051(12) 0.68395(9) 0.0342(6) Uani 1 1 d . . . . .
H10A H 0.821377 0.908778 0.678804 0.041 Uiso 1 1 calc R U . . .
C11 C 0.73566(17) 0.88495(12) 0.72868(9) 0.0315(6) Uani 1 1 d . . . . .
H11A H 0.768196 0.916667 0.753855 0.038 Uiso 1 1 calc R U . . .
C12 C 0.65656(16) 0.84444(11) 0.73896(8) 0.0250(5) Uani 1 1 d . . . . .
H12A H 0.636636 0.848302 0.770521 0.030 Uiso 1 1 calc R U . . .
C13 C 0.38506(15) 0.65712(10) 0.58185(8) 0.0193(4) Uani 1 1 d . . . . .
C14 C 0.33316(15) 0.70399(10) 0.54548(8) 0.0203(5) Uani 1 1 d . . . . .
C15 C 0.27678(15) 0.68061(10) 0.49795(8) 0.0215(5) Uani 1 1 d . . . . .
H15A H 0.238779 0.712079 0.474150 0.026 Uiso 1 1 calc R U . . .
C16 C 0.27418(16) 0.61328(10) 0.48420(8) 0.0220(5) Uani 1 1 d . . . . .
C17 C 0.32964(15) 0.56819(10) 0.51979(8) 0.0209(5) Uani 1 1 d . . . . .
H17A H 0.330057 0.522008 0.510647 0.025 Uiso 1 1 calc R U . . .
C18 C 0.38451(15) 0.58798(10) 0.56825(8) 0.0189(4) Uani 1 1 d . . . . .
C19 C 0.33447(16) 0.77980(10) 0.55617(8) 0.0217(5) Uani 1 1 d . . . . .
H19A H 0.366556 0.785211 0.593632 0.026 Uiso 1 1 calc R U . . .
C20 C 0.22646(16) 0.80979(10) 0.54738(8) 0.0236(5) Uani 1 1 d . . . . .
C21 C 0.17675(18) 0.81008(11) 0.58734(9) 0.0325(6) Uani 1 1 d . . . . .
H21A H 0.209687 0.791074 0.619566 0.039 Uiso 1 1 calc R U . . .
C22 C 0.07961(19) 0.83786(13) 0.58059(11) 0.0413(6) Uani 1 1 d . . . . .
H22A H 0.046667 0.838133 0.608239 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0307(2) 0.86509(13) 0.53384(11) 0.0437(7) Uani 1 1 d . . . . .
H23A H -0.036313 0.883489 0.529133 0.052 Uiso 1 1 calc R U . . .
C24 C 0.07905(19) 0.86553(12) 0.49406(10) 0.0388(6) Uani 1 1 d . . . . .
H24A H 0.045597 0.884397 0.461862 0.047 Uiso 1 1 calc R U . . .
C25 C 0.17691(18) 0.83837(11) 0.50098(9) 0.0305(5) Uani 1 1 d . . . . .
H25A H 0.210268 0.839431 0.473491 0.037 Uiso 1 1 calc R U . . .
C26 C 0.40169(16) 0.82007(10) 0.52801(8) 0.0227(5) Uani 1 1 d . . . . .
C27 C 0.45365(18) 0.87593(11) 0.55275(9) 0.0321(6) Uani 1 1 d . . . . .
H27A H 0.446668 0.887336 0.586134 0.039 Uiso 1 1 calc R U . . .
C28 C 0.51513(19) 0.91515(12) 0.52986(10) 0.0385(6) Uani 1 1 d . . . . .
H28A H 0.549878 0.952992 0.547590 0.046 Uiso 1 1 calc R U . . .
C29 C 0.52636(18) 0.89960(12) 0.48122(10) 0.0348(6) Uani 1 1 d . . . . .
H29A H 0.568109 0.926730 0.465256 0.042 Uiso 1 1 calc R U . . .
C30 C 0.47619(17) 0.84428(11) 0.45633(9) 0.0292(5) Uani 1 1 d . . . . .
H30A H 0.483599 0.833036 0.422991 0.035 Uiso 1 1 calc R U . . .
C31 C 0.41474(16) 0.80469(11) 0.47956(8) 0.0249(5) Uani 1 1 d . . . . .
H31A H 0.381103 0.766436 0.461928 0.030 Uiso 1 1 calc R U . . .
C32 C 0.21424(18) 0.58971(11) 0.43213(8) 0.0297(5) Uani 1 1 d . . . . .
H32A H 0.167026 0.553736 0.436439 0.045 Uiso 1 1 calc R U . . .
H32B H 0.261801 0.572648 0.412500 0.045 Uiso 1 1 calc R U . . .
H32C H 0.174971 0.627461 0.413663 0.045 Uiso 1 1 calc R U . . .
C33 C 0.44522(16) 0.53696(10) 0.60630(8) 0.0216(5) Uani 1 1 d . . . . .
H33A H 0.421912 0.541959 0.638833 0.026 Uiso 1 1 calc R U . . .
C34 C 0.42588(16) 0.46360(10) 0.58925(8) 0.0228(5) Uani 1 1 d . . . . .
C35 C 0.34797(18) 0.42687(11) 0.60211(10) 0.0352(6) Uani 1 1 d . . . . .
H35A H 0.305652 0.447639 0.621440 0.042 Uiso 1 1 calc R U . . .
C36 C 0.3308(2) 0.36005(12) 0.58715(10) 0.0408(6) Uani 1 1 d . . . . .
H36A H 0.276125 0.335791 0.595684 0.049 Uiso 1 1 calc R U . . .
C37 C 0.39265(19) 0.32906(12) 0.56005(9) 0.0360(6) Uani 1 1 d . . . . .
H37A H 0.381625 0.283189 0.550272 0.043 Uiso 1 1 calc R U . . .
C38 C 0.47009(18) 0.36449(11) 0.54722(9) 0.0307(5) Uani 1 1 d . . . . .
H38A H 0.512771 0.343372 0.528250 0.037 Uiso 1 1 calc R U . . .
C39 C 0.48634(17) 0.43090(11) 0.56181(8) 0.0264(5) Uani 1 1 d . . . . .
H39A H 0.540688 0.454863 0.552725 0.032 Uiso 1 1 calc R U . . .
C40 C 0.56036(16) 0.55156(10) 0.61948(8) 0.0225(5) Uani 1 1 d . . . . .
C41 C 0.62024(17) 0.53681(11) 0.66802(9) 0.0300(5) Uani 1 1 d . . . . .
H41A H 0.589020 0.519699 0.693674 0.036 Uiso 1 1 calc R U . . .
C42 C 0.72536(18) 0.54697(12) 0.67916(10) 0.0363(6) Uani 1 1 d . . . . .
H42A H 0.766097 0.536248 0.712310 0.044 Uiso 1 1 calc R U . . .
C43 C 0.77137(18) 0.57263(12) 0.64228(10) 0.0377(6) Uani 1 1 d . . . . .
H43A H 0.843296 0.580531 0.650377 0.045 Uiso 1 1 calc R U . . .
C44 C 0.71299(17) 0.58671(12) 0.59388(10) 0.0346(6) Uani 1 1 d . . . . .
H44A H 0.744504 0.603898 0.568365 0.041 Uiso 1 1 calc R U . . .
C45 C 0.60788(16) 0.57570(11) 0.58249(9) 0.0274(5) Uani 1 1 d . . . . .
H45A H 0.567856 0.584814 0.548876 0.033 Uiso 1 1 calc R U . . .
C46 C 0.47780(15) 0.75428(10) 0.77797(8) 0.0210(5) Uani 1 1 d . . . . .
C47 C 0.41381(15) 0.80689(10) 0.78697(8) 0.0221(5) Uani 1 1 d . . . . .
C48 C 0.41414(16) 0.82312(11) 0.83734(8) 0.0249(5) Uani 1 1 d . . . . .
H48A H 0.369854 0.857731 0.843652 0.030 Uiso 1 1 calc R U . . .
C49 C 0.47747(16) 0.79017(11) 0.87888(8) 0.0255(5) Uani 1 1 d . . . . .
C50 C 0.54309(16) 0.74060(11) 0.86874(8) 0.0257(5) Uani 1 1 d . . . . .
H50A H 0.587795 0.718461 0.896757 0.031 Uiso 1 1 calc R U . . .
C51 C 0.54559(16) 0.72227(10) 0.81894(8) 0.0231(5) Uani 1 1 d . . . . .
C52 C 0.35002(16) 0.84637(11) 0.74169(8) 0.0234(5) Uani 1 1 d . . . . .
H52A H 0.342378 0.816174 0.711178 0.028 Uiso 1 1 calc R U . . .
C53 C 0.24108(16) 0.86314(11) 0.74535(8) 0.0253(5) Uani 1 1 d . . . . .
C54 C 0.16291(18) 0.81817(13) 0.72588(9) 0.0355(6) Uani 1 1 d . . . . .
H54A H 0.178266 0.777002 0.711319 0.043 Uiso 1 1 calc R U . . .
C55 C 0.06116(19) 0.83240(14) 0.72731(9) 0.0412(6) Uani 1 1 d . . . . .
H55A H 0.007980 0.801286 0.713435 0.049 Uiso 1 1 calc R U . . .
C56 C 0.0390(2) 0.89111(14) 0.74869(10) 0.0432(7) Uani 1 1 d . . . . .
H56A H -0.029568 0.900325 0.750463 0.052 Uiso 1 1 calc R U . . .
C57 C 0.1150(2) 0.93687(13) 0.76764(10) 0.0429(6) Uani 1 1 d . . . . .
H57A H 0.098762 0.978027 0.781920 0.051 Uiso 1 1 calc R U . . .
C58 C 0.21559(19) 0.92329(12) 0.76603(10) 0.0370(6) Uani 1 1 d . . . . .
H58A H 0.267772 0.955366 0.779187 0.044 Uiso 1 1 calc R U . . .
C59 C 0.40754(16) 0.90862(11) 0.72977(9) 0.0249(5) Uani 1 1 d . . . . .
C60 C 0.40654(18) 0.92371(11) 0.67946(9) 0.0317(5) Uani 1 1 d . . . . .
H60A H 0.369080 0.895675 0.652795 0.038 Uiso 1 1 calc R U . . .
C61 C 0.4592(2) 0.97905(12) 0.66693(10) 0.0397(6) Uani 1 1 d . . . . .
H61A H 0.459026 0.987714 0.632085 0.048 Uiso 1 1 calc R U . . .
C62 C 0.51138(19) 1.02122(12) 0.70490(11) 0.0413(7) Uani 1 1 d . . . . .
H62A H 0.547486 1.059066 0.696524 0.050 Uiso 1 1 calc R U . . .
C63 C 0.51080(18) 1.00805(13) 0.75511(11) 0.0411(6) Uani 1 1 d . . . . .
H63A H 0.544965 1.037848 0.781381 0.049 Uiso 1 1 calc R U . . .
C64 C 0.46085(17) 0.95169(12) 0.76795(10) 0.0350(6) Uani 1 1 d . . . . .
H64A H 0.463063 0.942471 0.802941 0.042 Uiso 1 1 calc R U . . .
C65 C 0.47506(18) 0.80769(13) 0.93344(8) 0.0340(6) Uani 1 1 d . . . . .
H65A H 0.467576 0.856497 0.936435 0.051 Uiso 1 1 calc R U . . .
H65B H 0.539144 0.793010 0.956861 0.051 Uiso 1 1 calc R U . . .
H65C H 0.416906 0.784926 0.942383 0.051 Uiso 1 1 calc R U . . .
C66 C 0.62337(16) 0.67018(11) 0.80902(9) 0.0263(5) Uani 1 1 d . . . . .
H66A H 0.595025 0.652400 0.773585 0.032 Uiso 1 1 calc R U . . .
C67 C 0.63531(17) 0.60974(11) 0.84506(9) 0.0289(5) Uani 1 1 d . . . . .
C68 C 0.55541(19) 0.56377(13) 0.83902(11) 0.0427(7) Uani 1 1 d . . . . .
H68A H 0.495581 0.569931 0.812131 0.051 Uiso 1 1 calc R U . . .
C69 C 0.5616(2) 0.50919(13) 0.87153(12) 0.0500(7) Uani 1 1 d . . . . .
H69A H 0.505855 0.478498 0.867162 0.060 Uiso 1 1 calc R U . . .
C70 C 0.6490(2) 0.49916(13) 0.91049(11) 0.0455(7) Uani 1 1 d . . . . .
H70A H 0.652267 0.462618 0.933670 0.055 Uiso 1 1 calc R U . . .
C71 C 0.7309(2) 0.54234(12) 0.91545(10) 0.0409(6) Uani 1 1 d . . . . .
H71A H 0.792014 0.534719 0.941217 0.049 Uiso 1 1 calc R U . . .
C72 C 0.72386(19) 0.59701(12) 0.88270(9) 0.0339(6) Uani 1 1 d . . . . .
H72A H 0.780969 0.626389 0.886134 0.041 Uiso 1 1 calc R U . . .
C73 C 0.72591(16) 0.70289(11) 0.80864(8) 0.0271(5) Uani 1 1 d . . . . .
C74 C 0.77827(19) 0.68238(12) 0.77254(10) 0.0380(6) Uani 1 1 d . . . . .
H74A H 0.748188 0.649944 0.747406 0.046 Uiso 1 1 calc R U . . .
C75 C 0.8743(2) 0.70878(14) 0.77277(12) 0.0497(7) Uani 1 1 d . . . . .
H75A H 0.909358 0.694345 0.747801 0.060 Uiso 1 1 calc R U . . .
C76 C 0.9191(2) 0.75584(14) 0.80906(11) 0.0443(7) Uani 1 1 d . . . . .
H76A H 0.985504 0.772916 0.809723 0.053 Uiso 1 1 calc R U . . .
C77 C 0.86699(18) 0.77784(13) 0.84422(10) 0.0381(6) Uani 1 1 d . . . . .
H77A H 0.896579 0.811167 0.868701 0.046 Uiso 1 1 calc R U . . .
C78 C 0.77096(17) 0.75137(12) 0.84401(9) 0.0323(5) Uani 1 1 d . . . . .
H78A H 0.735603 0.766805 0.868559 0.039 Uiso 1 1 calc R U . . .
C79 C 0.21436(19) 0.64145(12) 0.71646(9) 0.0329(6) Uani 1 1 d . . . . .
H2 H 0.1435(19) 0.6267(12) 0.7203(9) 0.040(7) Uiso 1 1 d . . . . .
C80 C 0.15275(17) 0.63655(12) 0.62285(9) 0.0293(5) Uani 1 1 d . . . . .
H80A H 0.174512 0.660552 0.594440 0.035 Uiso 1 1 calc R U . . .
C81 C 0.04765(17) 0.66473(12) 0.62466(9) 0.0321(5) Uani 1 1 d . . . . .
H81A H 0.054186 0.713138 0.633610 0.039 Uiso 1 1 calc R U . . .
H81B H 0.021900 0.641065 0.651550 0.039 Uiso 1 1 calc R U . . .
C82 C -0.02877(18) 0.65582(13) 0.57269(9) 0.0359(6) Uani 1 1 d . . . . .
H82A H -0.096856 0.672993 0.574891 0.043 Uiso 1 1 calc R U . . .
H82B H -0.005654 0.682467 0.546361 0.043 Uiso 1 1 calc R U . . .
C83 C -0.03820(18) 0.58238(13) 0.55675(10) 0.0382(6) Uani 1 1 d . . . . .
H83A H -0.083950 0.578558 0.521941 0.046 Uiso 1 1 calc R U . . .
H83B H -0.069695 0.556782 0.580702 0.046 Uiso 1 1 calc R U . . .
C84 C 0.06624(18) 0.55183(14) 0.55670(10) 0.0400(6) Uani 1 1 d . . . . .
H84A H 0.058129 0.503024 0.549404 0.048 Uiso 1 1 calc R U . . .
H84B H 0.093213 0.572903 0.529158 0.048 Uiso 1 1 calc R U . . .
C85 C 0.14267(18) 0.56238(12) 0.60824(9) 0.0323(5) Uani 1 1 d . . . . .
H85A H 0.119624 0.536893 0.635155 0.039 Uiso 1 1 calc R U . . .
H85B H 0.210623 0.544672 0.606309 0.039 Uiso 1 1 calc R U . . .
C86 C 0.29565(19) 0.64343(12) 0.80739(9) 0.0354(6) Uani 1 1 d . . . . .
H86A H 0.365250 0.656998 0.827822 0.042 Uiso 1 1 calc R U . . .
C87 C 0.2185(2) 0.68735(13) 0.82564(10) 0.0425(7) Uani 1 1 d . . . . .
H87A H 0.147973 0.674062 0.807604 0.051 Uiso 1 1 calc R U . . .
H87B H 0.228613 0.734995 0.817223 0.051 Uiso 1 1 calc R U . . .
C88 C 0.2314(2) 0.68008(15) 0.88329(11) 0.0541(8) Uani 1 1 d . . . . .
H88A H 0.299508 0.697695 0.901303 0.065 Uiso 1 1 calc R U . . .
H88B H 0.178398 0.707364 0.894041 0.065 Uiso 1 1 calc R U . . .
C89 C 0.2221(2) 0.60739(14) 0.89884(10) 0.0489(7) Uani 1 1 d . . . . .
H89A H 0.150426 0.592095 0.885492 0.059 Uiso 1 1 calc R U . . .
H89B H 0.238245 0.604307 0.936760 0.059 Uiso 1 1 calc R U . . .
C90 C 0.2941(2) 0.56117(15) 0.87846(10) 0.0454(7) Uani 1 1 d . . . . .
H90A H 0.280063 0.513796 0.885967 0.055 Uiso 1 1 calc R U . . .
H90B H 0.366061 0.571415 0.896270 0.055 Uiso 1 1 calc R U . . .
C91 C 0.28077(19) 0.56977(13) 0.82064(9) 0.0363(6) Uani 1 1 d . . . . .
H91A H 0.211212 0.554730 0.802460 0.044 Uiso 1 1 calc R U . . .
H91B H 0.331467 0.541368 0.808991 0.044 Uiso 1 1 calc R U . . .
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'
Al Al 0.0645 0.0514 '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
N3 Al1 N2 131.69(8) . . ?
N3 Al1 N1 100.95(8) . . ?
N2 Al1 N1 83.01(7) . . ?
N3 Al1 N4 66.88(8) . . ?
N2 Al1 N4 96.28(8) . . ?
N1 Al1 N4 163.03(8) . . ?
N3 Al1 Cl1 110.4(2) . . ?
N2 Al1 Cl1 112.7(2) . . ?
N1 Al1 Cl1 111.1(2) . . ?
N4 Al1 Cl1 84.9(2) . . ?
N3 Al1 C79 34.17(8) . . ?
N2 Al1 C79 120.46(8) . . ?
N1 Al1 C79 134.90(8) . . ?
N4 Al1 C79 33.10(8) . . ?
Cl1 Al1 C79 95.3(2) . . ?
C1 N1 C13 122.04(17) . . ?
C1 N1 Al1 109.09(13) . . ?
C13 N1 Al1 128.55(13) . . ?
C2 N2 C46 122.53(17) . . ?
C2 N2 Al1 112.81(13) . . ?
C46 N2 Al1 123.95(13) . . ?
C79 N3 C80 121.96(18) . . ?
C79 N3 Al1 91.76(15) . . ?
C80 N3 Al1 144.29(15) . . ?
C79 N4 C86 121.92(19) . . ?
C79 N4 Al1 87.53(14) . . ?
C86 N4 Al1 147.56(16) . . ?
N1 C1 C2 116.59(18) . . ?
N1 C1 C5 135.80(19) . . ?
C2 C1 C5 107.61(17) . . ?
N2 C2 C1 116.84(18) . . ?
N2 C2 C3 134.03(19) . . ?
C1 C2 C3 109.10(17) . . ?
C12 C3 C4 118.92(19) . . ?
C12 C3 C2 136.1(2) . . ?
C4 C3 C2 104.99(18) . . ?
C9 C4 C5 123.9(2) . . ?
C9 C4 C3 123.3(2) . . ?
C5 C4 C3 112.74(18) . . ?
C6 C5 C4 118.32(19) . . ?
C6 C5 C1 136.2(2) . . ?
C4 C5 C1 105.46(17) . . ?
C5 C6 C7 118.9(2) . . ?
C8 C7 C6 122.4(2) . . ?
C7 C8 C9 120.4(2) . . ?
C4 C9 C10 116.2(2) . . ?
C4 C9 C8 116.0(2) . . ?
C10 C9 C8 127.8(2) . . ?
C11 C10 C9 120.4(2) . . ?
C10 C11 C12 122.8(2) . . ?
C3 C12 C11 118.2(2) . . ?
C14 C13 C18 119.37(18) . . ?
C14 C13 N1 120.87(18) . . ?
C18 C13 N1 119.41(18) . . ?
C15 C14 C13 118.88(18) . . ?
C15 C14 C19 118.48(19) . . ?
C13 C14 C19 122.63(18) . . ?
C16 C15 C14 122.5(2) . . ?
C15 C16 C17 117.67(19) . . ?
C15 C16 C32 121.3(2) . . ?
C17 C16 C32 121.02(19) . . ?
C16 C17 C18 122.54(19) . . ?
C17 C18 C13 118.90(19) . . ?
C17 C18 C33 121.06(18) . . ?
C13 C18 C33 120.03(18) . . ?
C20 C19 C14 112.67(17) . . ?
C20 C19 C26 111.56(17) . . ?
C14 C19 C26 113.74(17) . . ?
C25 C20 C21 118.4(2) . . ?
C25 C20 C19 122.05(19) . . ?
C21 C20 C19 119.6(2) . . ?
C22 C21 C20 120.6(2) . . ?
C23 C22 C21 120.2(2) . . ?
C24 C23 C22 119.8(2) . . ?
C23 C24 C25 120.0(2) . . ?
C20 C25 C24 120.9(2) . . ?
C31 C26 C27 117.5(2) . . ?
C31 C26 C19 124.61(19) . . ?
C27 C26 C19 117.90(19) . . ?
C28 C27 C26 121.5(2) . . ?
C27 C28 C29 120.3(2) . . ?
C30 C29 C28 119.0(2) . . ?
C29 C30 C31 120.6(2) . . ?
C26 C31 C30 121.1(2) . . ?
C40 C33 C18 112.11(16) . . ?
C40 C33 C34 109.85(17) . . ?
C18 C33 C34 113.99(17) . . ?
C39 C34 C35 117.4(2) . . ?
C39 C34 C33 121.85(19) . . ?
C35 C34 C33 120.76(19) . . ?
C34 C35 C36 121.0(2) . . ?
C37 C36 C35 120.1(2) . . ?
C38 C37 C36 119.7(2) . . ?
C37 C38 C39 120.0(2) . . ?
C38 C39 C34 121.9(2) . . ?
C45 C40 C41 118.8(2) . . ?
C45 C40 C33 120.82(19) . . ?
C41 C40 C33 120.21(19) . . ?
C42 C41 C40 120.2(2) . . ?
C43 C42 C41 120.4(2) . . ?
C44 C43 C42 120.0(2) . . ?
C43 C44 C45 119.7(2) . . ?
C40 C45 C44 120.9(2) . . ?
C51 C46 C47 120.67(19) . . ?
C51 C46 N2 120.13(18) . . ?
C47 C46 N2 118.95(18) . . ?
C48 C47 C46 118.61(19) . . ?
C48 C47 C52 121.77(18) . . ?
C46 C47 C52 119.57(18) . . ?
C47 C48 C49 121.9(2) . . ?
C50 C49 C48 118.02(19) . . ?
C50 C49 C65 120.9(2) . . ?
C48 C49 C65 121.1(2) . . ?
C49 C50 C51 122.3(2) . . ?
C50 C51 C46 118.28(19) . . ?
C50 C51 C66 121.01(19) . . ?
C46 C51 C66 120.68(19) . . ?
C53 C52 C47 115.13(17) . . ?
C53 C52 C59 112.06(17) . . ?
C47 C52 C59 111.53(17) . . ?
C54 C53 C58 117.9(2) . . ?
C54 C53 C52 119.1(2) . . ?
C58 C53 C52 122.9(2) . . ?
C53 C54 C55 121.0(2) . . ?
C56 C55 C54 119.7(2) . . ?
C55 C56 C57 120.4(2) . . ?
C56 C57 C58 120.2(2) . . ?
C57 C58 C53 120.8(2) . . ?
C60 C59 C64 118.0(2) . . ?
C60 C59 C52 119.5(2) . . ?
C64 C59 C52 122.5(2) . . ?
C59 C60 C61 121.4(2) . . ?
C62 C61 C60 120.1(2) . . ?
C63 C62 C61 119.3(2) . . ?
C62 C63 C64 120.8(2) . . ?
C63 C64 C59 120.4(2) . . ?
C73 C66 C67 112.45(18) . . ?
C73 C66 C51 111.43(18) . . ?
C67 C66 C51 113.13(18) . . ?
C72 C67 C68 117.9(2) . . ?
C72 C67 C66 123.2(2) . . ?
C68 C67 C66 118.9(2) . . ?
C69 C68 C67 121.0(3) . . ?
C68 C69 C70 120.1(3) . . ?
C71 C70 C69 119.7(2) . . ?
C70 C71 C72 119.7(2) . . ?
C71 C72 C67 121.4(2) . . ?
C78 C73 C74 118.2(2) . . ?
C78 C73 C66 122.6(2) . . ?
C74 C73 C66 119.2(2) . . ?
C73 C74 C75 120.7(2) . . ?
C76 C75 C74 120.3(2) . . ?
C77 C76 C75 119.6(2) . . ?
C76 C77 C78 120.0(3) . . ?
C73 C78 C77 121.2(2) . . ?
N4 C79 N3 112.6(2) . . ?
N4 C79 Al1 59.37(12) . . ?
N3 C79 Al1 54.07(11) . . ?
N3 C80 C85 112.75(19) . . ?
N3 C80 C81 113.51(18) . . ?
C85 C80 C81 109.68(18) . . ?
C80 C81 C82 110.53(19) . . ?
C83 C82 C81 111.1(2) . . ?
C82 C83 C84 111.6(2) . . ?
C85 C84 C83 111.2(2) . . ?
C80 C85 C84 111.4(2) . . ?
N4 C86 C87 113.8(2) . . ?
N4 C86 C91 112.83(19) . . ?
C87 C86 C91 109.71(19) . . ?
C86 C87 C88 110.6(2) . . ?
C89 C88 C87 111.9(2) . . ?
C88 C89 C90 111.9(2) . . ?
C89 C90 C91 111.5(2) . . ?
C90 C91 C86 110.6(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
Al1 N3 1.9313(19) . ?
Al1 N2 1.9348(18) . ?
Al1 N1 2.0405(18) . ?
Al1 N4 2.0533(19) . ?
Al1 Cl1 2.055(8) . ?
Al1 C79 2.384(2) . ?
N1 C1 1.340(3) . ?
N1 C13 1.433(3) . ?
N2 C2 1.331(3) . ?
N2 C46 1.434(3) . ?
N3 C79 1.339(3) . ?
N3 C80 1.462(3) . ?
N4 C79 1.303(3) . ?
N4 C86 1.466(3) . ?
C1 C2 1.435(3) . ?
C1 C5 1.474(3) . ?
C2 C3 1.464(3) . ?
C3 C12 1.377(3) . ?
C3 C4 1.418(3) . ?
C4 C9 1.398(3) . ?
C4 C5 1.418(3) . ?
C5 C6 1.371(3) . ?
C6 C7 1.416(3) . ?
C7 C8 1.371(3) . ?
C8 C9 1.421(3) . ?
C9 C10 1.416(3) . ?
C10 C11 1.370(3) . ?
C11 C12 1.411(3) . ?
C13 C14 1.407(3) . ?
C13 C18 1.421(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.532(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.389(3) . ?
C16 C32 1.510(3) . ?
C17 C18 1.389(3) . ?
C18 C33 1.528(3) . ?
C19 C20 1.532(3) . ?
C19 C26 1.533(3) . ?
C20 C25 1.385(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.387(3) . ?
C22 C23 1.379(4) . ?
C23 C24 1.376(4) . ?
C24 C25 1.390(3) . ?
C26 C31 1.387(3) . ?
C26 C27 1.391(3) . ?
C27 C28 1.381(3) . ?
C28 C29 1.384(3) . ?
C29 C30 1.375(3) . ?
C30 C31 1.390(3) . ?
C33 C40 1.528(3) . ?
C33 C34 1.531(3) . ?
C34 C39 1.381(3) . ?
C34 C35 1.384(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.373(3) . ?
C37 C38 1.365(3) . ?
C38 C39 1.379(3) . ?
C40 C45 1.387(3) . ?
C40 C41 1.388(3) . ?
C41 C42 1.385(3) . ?
C42 C43 1.383(3) . ?
C43 C44 1.375(3) . ?
C44 C45 1.387(3) . ?
C46 C51 1.400(3) . ?
C46 C47 1.409(3) . ?
C47 C48 1.388(3) . ?
C47 C52 1.525(3) . ?
C48 C49 1.393(3) . ?
C49 C50 1.390(3) . ?
C49 C65 1.512(3) . ?
C50 C51 1.393(3) . ?
C51 C66 1.537(3) . ?
C52 C53 1.525(3) . ?
C52 C59 1.531(3) . ?
C53 C54 1.381(3) . ?
C53 C58 1.394(3) . ?
C54 C55 1.404(3) . ?
C55 C56 1.364(4) . ?
C56 C57 1.370(4) . ?
C57 C58 1.387(3) . ?
C59 C60 1.379(3) . ?
C59 C64 1.394(3) . ?
C60 C61 1.391(3) . ?
C61 C62 1.374(4) . ?
C62 C63 1.374(4) . ?
C63 C64 1.390(3) . ?
C66 C73 1.524(3) . ?
C66 C67 1.526(3) . ?
C67 C72 1.386(3) . ?
C67 C68 1.388(3) . ?
C68 C69 1.382(4) . ?
C69 C70 1.386(4) . ?
C70 C71 1.375(4) . ?
C71 C72 1.386(3) . ?
C73 C78 1.385(3) . ?
C73 C74 1.387(3) . ?
C74 C75 1.390(4) . ?
C75 C76 1.379(4) . ?
C76 C77 1.373(4) . ?
C77 C78 1.390(3) . ?
C80 C85 1.522(3) . ?
C80 C81 1.529(3) . ?
C81 C82 1.530(3) . ?
C82 C83 1.517(3) . ?
C83 C84 1.527(3) . ?
C84 C85 1.526(3) . ?
C86 C87 1.521(3) . ?
C86 C91 1.530(3) . ?
C87 C88 1.522(4) . ?
C88 C89 1.516(4) . ?
C89 C90 1.526(4) . ?
C90 C91 1.528(3) . ?
