#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:33:36 +0100 (Fri 06 de Dec de 2024) $
#$Revision: 296540 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717178.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_7717178
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            'C275 H244 Al2 N10 O4'
_chemical_formula_weight         3806.75
_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   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                94.674(2)
_cell_angle_beta                 91.642(2)
_cell_angle_gamma                118.087(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8415(2)
_cell_length_b                   13.0763(2)
_cell_length_c                   35.5128(6)
_cell_measurement_reflns_used    38175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.38
_cell_volume                     5228.26(18)
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2020)'
_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  0.0808
_diffrn_reflns_av_unetI/netI     0.0502
_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       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            219031
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         2.065
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CAP 43.92a'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             2022
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1631
_refine_ls_number_reflns         20573
_refine_ls_number_restraints     593
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1002
_refine_ls_R_factor_gt           0.0629
_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)+(0.0394P)²+6.5515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1460
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14653
_reflns_number_total             20573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02597k2.cif
_cod_data_source_block           8_albbianocotbu
_cod_depositor_comments
'Adding full bibliography for 7717170--7717178.cif.'
_cod_original_cell_volume        5228.26(17)
_cod_database_code               7717178
_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   0.973
_shelx_estimated_absorpt_t_max   0.996
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 0.33279(6) 0.01024(6) 0.19621(2) 0.01355(15) Uani 1 1 d . . . . .
O1 O 0.47636(14) 0.01080(14) 0.18625(4) 0.0167(4) Uani 1 1 d . . . . .
O2 O 0.17395(14) -0.04427(14) 0.20923(5) 0.0166(4) Uani 1 1 d . . . . .
N1 N 0.39949(16) 0.16561(16) 0.22640(5) 0.0118(4) Uani 1 1 d . . . . .
N2 N 0.33038(16) 0.09989(16) 0.15321(5) 0.0122(4) Uani 1 1 d . . . . .
N3 N 0.38811(17) -0.06488(17) 0.23627(6) 0.0165(4) Uani 1 1 d . . . . .
N4 N 0.21737(17) -0.15259(17) 0.16937(6) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.4106(2) 0.2486(2) 0.20479(7) 0.0136(5) Uani 1 1 d . . . . .
C2 C 0.37424(19) 0.2133(2) 0.16521(6) 0.0130(5) Uani 1 1 d . . . . .
C3 C 0.3954(2) 0.3173(2) 0.14683(7) 0.0160(5) Uani 1 1 d . . . . .
C4 C 0.4420(2) 0.4110(2) 0.17630(7) 0.0149(5) Uani 1 1 d . . . . .
C5 C 0.4545(2) 0.3749(2) 0.21196(7) 0.0159(5) Uani 1 1 d . . . . .
C6 C 0.5042(2) 0.4580(2) 0.24285(7) 0.0182(5) Uani 1 1 d . . . . .
H6A H 0.515705 0.436894 0.266990 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5376(2) 0.5755(2) 0.23771(7) 0.0220(6) Uani 1 1 d . . . . .
H7A H 0.571182 0.632956 0.258947 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5234(2) 0.6096(2) 0.20330(8) 0.0219(6) Uani 1 1 d . . . . .
H8A H 0.546120 0.689163 0.201167 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4748(2) 0.5264(2) 0.17076(7) 0.0188(5) Uani 1 1 d . . . . .
C10 C 0.4574(2) 0.5484(2) 0.13330(7) 0.0212(6) Uani 1 1 d . . . . .
H10A H 0.476519 0.625085 0.128081 0.025 Uiso 1 1 calc R U . . .
C11 C 0.4131(2) 0.4586(2) 0.10456(7) 0.0226(6) Uani 1 1 d . . . . .
H11A H 0.403046 0.475275 0.079570 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3815(2) 0.3420(2) 0.11069(7) 0.0196(5) Uani 1 1 d . . . . .
H12A H 0.351357 0.281901 0.090156 0.023 Uiso 1 1 calc R U . . .
C13 C 0.4406(2) 0.20225(19) 0.26568(6) 0.0127(5) Uani 1 1 d . . . . .
C14 C 0.5615(2) 0.2439(2) 0.27725(7) 0.0146(5) Uani 1 1 d . . . . .
C15 C 0.5978(2) 0.2820(2) 0.31528(7) 0.0161(5) Uani 1 1 d . . . . .
H15A H 0.679302 0.313909 0.323204 0.019 Uiso 1 1 calc R U . . .
C16 C 0.5185(2) 0.2750(2) 0.34227(7) 0.0176(5) Uani 1 1 d . . . . .
C17 C 0.4006(2) 0.2325(2) 0.33019(7) 0.0162(5) Uani 1 1 d . . . . .
H17A H 0.345822 0.226385 0.348421 0.019 Uiso 1 1 calc R U . . .
C18 C 0.3599(2) 0.1986(2) 0.29227(6) 0.0135(5) Uani 1 1 d . . . . .
C19 C 0.6500(2) 0.2522(2) 0.24814(7) 0.0162(5) Uani 1 1 d . . . . .
H19A H 0.604164 0.227316 0.222860 0.019 Uiso 1 1 calc R U . . .
C20 C 0.7064(2) 0.1728(2) 0.25141(7) 0.0202(5) Uani 1 1 d . . . . .
C21 C 0.7164(2) 0.1249(2) 0.28381(8) 0.0244(6) Uani 1 1 d . . . . .
H21A H 0.685137 0.139555 0.306323 0.029 Uiso 1 1 calc R U . . .
C22 C 0.7719(2) 0.0553(3) 0.28369(9) 0.0346(7) Uani 1 1 d . . . . .
H22A H 0.779034 0.023693 0.306176 0.041 Uiso 1 1 calc R U . . .
C23 C 0.8162(3) 0.0322(3) 0.25117(11) 0.0428(8) Uani 1 1 d . . . . .
H23A H 0.852949 -0.016116 0.251066 0.051 Uiso 1 1 calc R U . . .
C24 C 0.8072(3) 0.0796(3) 0.21868(10) 0.0397(8) Uani 1 1 d . . . . .
H24A H 0.837714 0.063791 0.196184 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7540(2) 0.1499(2) 0.21876(8) 0.0282(6) Uani 1 1 d . . . . .
H25A H 0.749571 0.183214 0.196374 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7466(2) 0.3775(2) 0.24657(7) 0.0170(5) Uani 1 1 d . . . . .
C27 C 0.8459(2) 0.4302(2) 0.27233(7) 0.0221(6) Uani 1 1 d . . . . .
H27A H 0.855414 0.386782 0.291048 0.026 Uiso 1 1 calc R U . . .
C28 C 0.9312(2) 0.5456(2) 0.27105(8) 0.0276(6) Uani 1 1 d . . . . .
H28A H 0.998453 0.580207 0.288819 0.033 Uiso 1 1 calc R U . . .
C29 C 0.9185(3) 0.6096(3) 0.24412(8) 0.0325(7) Uani 1 1 d . . . . .
H29A H 0.975346 0.689139 0.243854 0.039 Uiso 1 1 calc R U . . .
C30 C 0.8231(3) 0.5580(3) 0.21752(8) 0.0329(7) Uani 1 1 d . . . . .
H30A H 0.815218 0.601316 0.198447 0.039 Uiso 1 1 calc R U . . .
C31 C 0.7388(2) 0.4430(2) 0.21865(7) 0.0249(6) Uani 1 1 d . . . . .
H31A H 0.674029 0.407895 0.199945 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5605(2) 0.3147(2) 0.38339(7) 0.0237(6) Uani 1 1 d . . . . .
H32A H 0.604617 0.275670 0.391874 0.036 Uiso 1 1 calc R U . . .
H32B H 0.492162 0.295147 0.398468 0.036 Uiso 1 1 calc R U . . .
H32C H 0.612154 0.399310 0.386614 0.036 Uiso 1 1 calc R U . . .
C33 C 0.2318(2) 0.1635(2) 0.27918(7) 0.0145(5) Uani 1 1 d . . . . .
H33A H 0.214379 0.115614 0.254125 0.017 Uiso 1 1 calc R U . . .
C34 C 0.2154(2) 0.2690(2) 0.27219(7) 0.0188(5) Uani 1 1 d . . . . .
C35 C 0.2829(2) 0.3795(2) 0.29110(8) 0.0242(6) Uani 1 1 d . . . . .
H35A H 0.343637 0.392776 0.309757 0.029 Uiso 1 1 calc R U . . .
C36 C 0.2627(3) 0.4708(3) 0.28310(9) 0.0354(7) Uani 1 1 d . . . . .
H36A H 0.311156 0.546629 0.295729 0.043 Uiso 1 1 calc R U . . .
C37 C 0.1724(3) 0.4521(3) 0.25684(9) 0.0412(8) Uani 1 1 d . . . . .
H37A H 0.159067 0.515069 0.251281 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1020(3) 0.3424(3) 0.23883(10) 0.0439(8) Uani 1 1 d . . . . .
H38A H 0.038177 0.328621 0.221377 0.053 Uiso 1 1 calc R U . . .
C39 C 0.1240(3) 0.2518(3) 0.24607(8) 0.0316(7) Uani 1 1 d . . . . .
H39A H 0.075963 0.176420 0.233029 0.038 Uiso 1 1 calc R U . . .
C40 C 0.1394(2) 0.0874(2) 0.30510(7) 0.0151(5) Uani 1 1 d . . . . .
C41 C 0.0788(2) -0.0332(2) 0.29517(7) 0.0207(5) Uani 1 1 d . . . . .
H41A H 0.098646 -0.066145 0.273519 0.025 Uiso 1 1 calc R U . . .
C42 C -0.0103(2) -0.1055(2) 0.31664(8) 0.0246(6) Uani 1 1 d . . . . .
H42A H -0.050710 -0.187296 0.309654 0.030 Uiso 1 1 calc R U . . .
C43 C -0.0403(2) -0.0586(2) 0.34808(8) 0.0255(6) Uani 1 1 d . . . . .
H43A H -0.101428 -0.107945 0.362695 0.031 Uiso 1 1 calc R U . . .
C44 C 0.0193(2) 0.0610(2) 0.35823(7) 0.0241(6) Uani 1 1 d . . . . .
H44A H -0.000900 0.093549 0.379895 0.029 Uiso 1 1 calc R U . . .
C45 C 0.1083(2) 0.1332(2) 0.33682(7) 0.0195(5) Uani 1 1 d . . . . .
H45A H 0.148466 0.214937 0.343962 0.023 Uiso 1 1 calc R U . . .
C46 C 0.2908(2) 0.0696(2) 0.11354(6) 0.0141(5) Uani 1 1 d . . . . .
C47 C 0.1771(2) 0.0506(2) 0.10152(7) 0.0151(5) Uani 1 1 d . . . . .
C48 C 0.1479(2) 0.0389(2) 0.06295(7) 0.0213(6) Uani 1 1 d . . . . .
H48A H 0.072268 0.028665 0.054670 0.026 Uiso 1 1 calc R U . . .
C49 C 0.2252(2) 0.0417(3) 0.03592(7) 0.0272(6) Uani 1 1 d . . . . .
C50 C 0.3355(2) 0.0572(2) 0.04865(7) 0.0230(6) Uani 1 1 d . . . . .
H50A H 0.389480 0.059995 0.030512 0.028 Uiso 1 1 calc R U . . .
C51 C 0.3699(2) 0.0689(2) 0.08681(7) 0.0158(5) Uani 1 1 d . . . . .
C52 C 0.0879(2) 0.0456(2) 0.13002(7) 0.0157(5) Uani 1 1 d . . . . .
H52A H 0.131331 0.067822 0.155677 0.019 Uiso 1 1 calc R U . . .
C53 C 0.0442(2) 0.1343(2) 0.12487(7) 0.0171(5) Uani 1 1 d . . . . .
C54 C 0.1054(2) 0.2458(2) 0.14409(8) 0.0249(6) Uani 1 1 d . . . . .
H54A H 0.174233 0.265873 0.160121 0.030 Uiso 1 1 calc R U . . .
C55 C 0.0676(3) 0.3279(3) 0.14023(10) 0.0375(8) Uani 1 1 d . . . . .
H55A H 0.110957 0.403929 0.153321 0.045 Uiso 1 1 calc R U . . .
C56 C -0.0333(3) 0.2992(3) 0.11731(10) 0.0395(8) Uani 1 1 d . . . . .
H56A H -0.059079 0.355457 0.114446 0.047 Uiso 1 1 calc R U . . .
C57 C -0.0962(2) 0.1884(3) 0.09862(9) 0.0334(7) Uani 1 1 d . . . . .
H57A H -0.166154 0.168163 0.083167 0.040 Uiso 1 1 calc R U . . .
C58 C -0.0581(2) 0.1067(2) 0.10224(8) 0.0234(6) Uani 1 1 d . . . . .
H58A H -0.102050 0.030726 0.089164 0.028 Uiso 1 1 calc R U . . .
C59 C -0.0176(2) -0.0754(2) 0.13095(7) 0.0177(5) Uani 1 1 d . . . . .
C60 C -0.0776(2) -0.0972(2) 0.16398(8) 0.0232(6) Uani 1 1 d . . . . .
H60A H -0.048438 -0.038960 0.185053 0.028 Uiso 1 1 calc R U . . .
C61 C -0.1780(3) -0.2010(3) 0.16671(9) 0.0337(7) Uani 1 1 d . . . . .
H61A H -0.217598 -0.213494 0.189420 0.040 Uiso 1 1 calc R U . . .
C62 C -0.2210(2) -0.2868(3) 0.13662(10) 0.0365(8) Uani 1 1 d . . . . .
H62A H -0.290129 -0.358584 0.138501 0.044 Uiso 1 1 calc R U . . .
C63 C -0.1632(2) -0.2680(2) 0.10369(9) 0.0334(7) Uani 1 1 d . . . . .
H63A H -0.192854 -0.326903 0.082815 0.040 Uiso 1 1 calc R U . . .
C64 C -0.0619(2) -0.1634(2) 0.10093(8) 0.0247(6) Uani 1 1 d . . . . .
H64A H -0.022309 -0.151711 0.078223 0.030 Uiso 1 1 calc R U . . .
C65 C 0.1904(3) 0.0271(4) -0.00597(8) 0.0527(11) Uani 1 1 d . . . . .
H65A H 0.261779 0.065463 -0.019683 0.079 Uiso 1 1 calc R U . . .
H65B H 0.139298 0.062454 -0.010272 0.079 Uiso 1 1 calc R U . . .
H65C H 0.147748 -0.056109 -0.015130 0.079 Uiso 1 1 calc R U . . .
C66 C 0.4916(2) 0.0844(2) 0.09970(7) 0.0158(5) Uani 1 1 d . . . . .
H66A H 0.497215 0.095356 0.128026 0.019 Uiso 1 1 calc R U . . .
C67 C 0.5128(2) -0.0199(2) 0.08890(7) 0.0176(5) Uani 1 1 d . . . . .
C68 C 0.4542(2) -0.1053(2) 0.05883(8) 0.0267(6) Uani 1 1 d . . . . .
H68A H 0.394408 -0.102249 0.043294 0.032 Uiso 1 1 calc R U . . .
C69 C 0.4819(3) -0.1954(3) 0.05114(8) 0.0325(7) Uani 1 1 d . . . . .
H69A H 0.441178 -0.252904 0.030313 0.039 Uiso 1 1 calc R U . . .
C70 C 0.5675(3) -0.2023(2) 0.07327(8) 0.0295(7) Uani 1 1 d . . . . .
H70A H 0.585606 -0.264298 0.067982 0.035 Uiso 1 1 calc R U . . .
C71 C 0.6266(3) -0.1181(2) 0.10321(8) 0.0289(6) Uani 1 1 d . . . . .
H71A H 0.686206 -0.121881 0.118580 0.035 Uiso 1 1 calc R U . . .
C72 C 0.5997(2) -0.0277(2) 0.11115(7) 0.0228(6) Uani 1 1 d . . . . .
H72A H 0.641082 0.029493 0.131987 0.027 Uiso 1 1 calc R U . . .
C73 C 0.5915(2) 0.1957(2) 0.08747(7) 0.0182(5) Uani 1 1 d . . . . .
C74 C 0.6375(2) 0.1994(2) 0.05228(8) 0.0259(6) Uani 1 1 d . . . . .
H74A H 0.605530 0.131124 0.034749 0.031 Uiso 1 1 calc R U . . .
C75 C 0.7297(3) 0.3020(3) 0.04265(10) 0.0415(8) Uani 1 1 d . . . . .
H75A H 0.760688 0.303445 0.018612 0.050 Uiso 1 1 calc R U . . .
C76 C 0.7768(3) 0.4022(3) 0.06777(11) 0.0461(9) Uani 1 1 d . . . . .
H76A H 0.839342 0.472585 0.060938 0.055 Uiso 1 1 calc R U . . .
C77 C 0.7326(3) 0.3994(3) 0.10272(10) 0.0400(8) Uani 1 1 d . . . . .
H77A H 0.765032 0.467739 0.120230 0.048 Uiso 1 1 calc R U . . .
C78 C 0.6409(2) 0.2970(2) 0.11229(9) 0.0284(6) Uani 1 1 d . . . . .
H78A H 0.610979 0.295984 0.136485 0.034 Uiso 1 1 calc R U . . .
C79 C 0.4752(2) -0.0442(2) 0.21529(7) 0.0190(5) Uani 1 1 d . . . . .
H79A H 0.540(3) -0.071(2) 0.2188(8) 0.032(8) Uiso 1 1 d . . . . .
C80 C 0.3662(2) -0.1327(2) 0.26945(7) 0.0201(5) Uani 1 1 d . . . . .
C81 C 0.4468(3) -0.1875(2) 0.27320(8) 0.0281(6) Uani 1 1 d . . . . .
H81A H 0.436646 -0.238408 0.250025 0.042 Uiso 1 1 calc R U . . .
H81B H 0.426444 -0.233444 0.294872 0.042 Uiso 1 1 calc R U . . .
H81C H 0.529374 -0.125998 0.277136 0.042 Uiso 1 1 calc R U . . .
C82 C 0.2374(2) -0.2289(2) 0.26408(8) 0.0277(6) Uani 1 1 d . . . . .
H82A H 0.226537 -0.281495 0.241276 0.042 Uiso 1 1 calc R U . . .
H82B H 0.185183 -0.193945 0.261329 0.042 Uiso 1 1 calc R U . . .
H82C H 0.217934 -0.272985 0.286187 0.042 Uiso 1 1 calc R U . . .
C83 C 0.3817(3) -0.0532(2) 0.30515(7) 0.0272(6) Uani 1 1 d . . . . .
H83A H 0.464125 0.008737 0.308945 0.041 Uiso 1 1 calc R U . . .
H83B H 0.361910 -0.098563 0.326960 0.041 Uiso 1 1 calc R U . . .
H83C H 0.329263 -0.018453 0.302612 0.041 Uiso 1 1 calc R U . . .
C84 C 0.1372(2) -0.1430(2) 0.18791(7) 0.0178(5) Uani 1 1 d . . . . .
H84A H 0.052(2) -0.203(2) 0.1874(7) 0.022(7) Uiso 1 1 d . . . . .
C85 C 0.1952(2) -0.2590(2) 0.14462(7) 0.0209(5) Uani 1 1 d . . . . .
C86 C 0.0779(3) -0.3646(2) 0.15095(9) 0.0311(7) Uani 1 1 d . . . . .
H86A H 0.012228 -0.349626 0.144019 0.047 Uiso 1 1 calc R U . . .
H86B H 0.076572 -0.378279 0.177693 0.047 Uiso 1 1 calc R U . . .
H86C H 0.069639 -0.433439 0.135188 0.047 Uiso 1 1 calc R U . . .
C87 C 0.1923(3) -0.2334(3) 0.10380(8) 0.0338(7) Uani 1 1 d . . . . .
H87A H 0.122835 -0.223190 0.098149 0.051 Uiso 1 1 calc R U . . .
H87B H 0.187934 -0.298549 0.086863 0.051 Uiso 1 1 calc R U . . .
H87C H 0.264321 -0.161889 0.100024 0.051 Uiso 1 1 calc R U . . .
C88 C 0.2977(3) -0.2837(3) 0.15281(9) 0.0353(7) Uani 1 1 d . . . . .
H88A H 0.297796 -0.302304 0.178983 0.053 Uiso 1 1 calc R U . . .
H88B H 0.372529 -0.214754 0.149322 0.053 Uiso 1 1 calc R U . . .
H88C H 0.288795 -0.349887 0.135401 0.053 Uiso 1 1 calc R U . . .
N5 N 0.0357(14) 0.6049(9) 0.4855(4) 0.024(3) Uani 0.5 1 d D U P A -1
N6 N -0.0539(13) 0.4061(8) 0.5214(4) 0.021(3) Uani 0.5 1 d D U P A -1
C89 C -0.0416(5) 0.5873(4) 0.51010(13) 0.0198(11) Uani 0.5 1 d D U P A -1
C90 C -0.0909(4) 0.4808(4) 0.52905(14) 0.0213(11) Uani 0.5 1 d D U P A -1
C91 C -0.1827(6) 0.4814(6) 0.5552(2) 0.0298(15) Uani 0.5 1 d . U P A -1
C92 C -0.1726(6) 0.5932(5) 0.54978(16) 0.0156(12) Uani 0.5 1 d . U P A -1
C93 C -0.0968(5) 0.6632(6) 0.52358(16) 0.0285(15) Uani 0.5 1 d . U P A -1
C94 C -0.0910(5) 0.7627(5) 0.51710(16) 0.0262(12) Uani 0.5 1 d . U P A -1
H94A H -0.038380 0.808762 0.499703 0.031 Uiso 0.5 1 calc R U P A -1
C95 C -0.1617(5) 0.8005(6) 0.53561(17) 0.0322(14) Uani 0.5 1 d . U P A -1
H95A H -0.155100 0.873785 0.530933 0.039 Uiso 0.5 1 calc R U P A -1
C96 C -0.2409(6) 0.7371(6) 0.5604(2) 0.0297(15) Uani 0.5 1 d . U P A -1
H96A H -0.288705 0.766268 0.572081 0.036 Uiso 0.5 1 calc R U P A -1
C97 C -0.2526(5) 0.6263(5) 0.56906(17) 0.0242(13) Uani 0.5 1 d . U P A -1
C98 C -0.3323(6) 0.5476(7) 0.5934(2) 0.0245(15) Uani 0.5 1 d . U P A -1
H98A H -0.384652 0.566244 0.607124 0.029 Uiso 0.5 1 calc R U P A -1
C99 C -0.3304(6) 0.4488(7) 0.59600(17) 0.0324(14) Uani 0.5 1 d . U P A -1
H99A H -0.383830 0.397429 0.612170 0.039 Uiso 0.5 1 calc R U P A -1
C100 C -0.2563(5) 0.4109(5) 0.57703(15) 0.0246(12) Uani 0.5 1 d . U P A -1
H10B H -0.260591 0.337586 0.580216 0.030 Uiso 0.5 1 calc R U P A -1
C101 C 0.0844(7) 0.7068(6) 0.4661(2) 0.025(3) Uani 0.5 1 d DG U P A -1
C102 C 0.0298(7) 0.7069(7) 0.4318(3) 0.0092(17) Uani 0.5 1 d DG U P A -1
C103 C 0.0831(8) 0.8016(8) 0.4109(2) 0.016(2) Uani 0.5 1 d G U P A -1
H10C H 0.045851 0.801659 0.387426 0.019 Uiso 0.5 1 calc R U P A -1
C104 C 0.1910(8) 0.8963(6) 0.4244(3) 0.016(2) Uani 0.5 1 d DG U P A -1
C105 C 0.2455(7) 0.8963(6) 0.4588(3) 0.012(2) Uani 0.5 1 d G U P A -1
H10D H 0.319218 0.960995 0.468050 0.015 Uiso 0.5 1 calc R U P A -1
C106 C 0.1922(7) 0.8015(7) 0.4797(2) 0.022(3) Uani 0.5 1 d DG U P A -1
C107 C -0.0865(7) 0.5946(6) 0.4175(3) 0.012(2) Uani 0.5 1 d D U P A -1
H10E H -0.128241 0.555501 0.439661 0.014 Uiso 0.5 1 calc R U P A -1
C108 C -0.1685(9) 0.6231(11) 0.3931(3) 0.021(5) Uani 0.5 1 d DG U P A -1
C109 C -0.2361(10) 0.6564(11) 0.41587(17) 0.065(6) Uani 0.5 1 d G U P A -1
H10F H -0.221453 0.667093 0.442647 0.078 Uiso 0.5 1 calc R U P A -1
C110 C -0.3252(10) 0.6739(13) 0.3994(3) 0.053(5) Uani 0.5 1 d G U P A -1
H11B H -0.371366 0.696631 0.414960 0.063 Uiso 0.5 1 calc R U P A -1
C111 C -0.3466(10) 0.6582(13) 0.3602(3) 0.030(3) Uani 0.5 1 d G U P A -1
H11C H -0.407510 0.670197 0.349006 0.036 Uiso 0.5 1 calc R U P A -1
C112 C -0.2791(10) 0.6250(11) 0.33751(18) 0.015(2) Uani 0.5 1 d G U P A -1
H11D H -0.293742 0.614223 0.310738 0.018 Uiso 0.5 1 calc R U P A -1
C113 C -0.1900(10) 0.6074(11) 0.3540(2) 0.011(2) Uani 0.5 1 d G U P A -1
H11E H -0.143829 0.584683 0.338424 0.014 Uiso 0.5 1 calc R U P A -1
C114 C -0.0526(10) 0.5131(9) 0.3934(3) 0.017(3) Uani 0.5 1 d DG U P A -1
C115 C -0.1205(8) 0.3946(10) 0.3963(3) 0.020(2) Uani 0.5 1 d G U P A -1
H11F H -0.182214 0.368362 0.413051 0.024 Uiso 0.5 1 calc R U P A -1
C116 C -0.0982(9) 0.3144(7) 0.3748(3) 0.038(3) Uani 0.5 1 d G U P A -1
H11G H -0.144641 0.233373 0.376770 0.045 Uiso 0.5 1 calc R U P A -1
C117 C -0.0080(9) 0.3527(8) 0.3503(3) 0.039(3) Uani 0.5 1 d G U P A -1
H11H H 0.007299 0.297903 0.335559 0.046 Uiso 0.5 1 calc R U P A -1
C118 C 0.0600(9) 0.4712(8) 0.3474(3) 0.048(3) Uani 0.5 1 d G U P A -1
H11I H 0.121667 0.497423 0.330627 0.058 Uiso 0.5 1 calc R U P A -1
C119 C 0.0377(10) 0.5514(7) 0.3689(3) 0.042(3) Uani 0.5 1 d G U P A -1
H11J H 0.084096 0.632413 0.366908 0.050 Uiso 0.5 1 calc R U P A -1
C120 C 0.2584(10) 1.0013(7) 0.4026(3) 0.022(2) Uani 0.5 1 d D U P A -1
H12B H 0.309597 1.069522 0.420456 0.034 Uiso 0.5 1 calc R U P A -1
H12C H 0.202008 1.017364 0.388466 0.034 Uiso 0.5 1 calc R U P A -1
H12D H 0.306970 0.984592 0.384919 0.034 Uiso 0.5 1 calc R U P A -1
C121 C 0.2662(12) 0.7903(12) 0.5130(3) 0.031(4) Uani 0.5 1 d D U P A -1
H12E H 0.203773 0.721847 0.524126 0.037 Uiso 0.5 1 calc R U P A -1
C122 C 0.2928(11) 0.8891(10) 0.5449(3) 0.022(3) Uani 0.5 1 d DG U P A -1
C123 C 0.2138(9) 0.9334(12) 0.5490(3) 0.033(3) Uani 0.5 1 d G U P A -1
H12F H 0.148117 0.907964 0.530987 0.040 Uiso 0.5 1 calc R U P A -1
C124 C 0.2310(9) 1.0148(11) 0.5795(3) 0.036(3) Uani 0.5 1 d G U P A -1
H12G H 0.177033 1.044987 0.582334 0.043 Uiso 0.5 1 calc R U P A -1
C125 C 0.3272(9) 1.0519(9) 0.6059(3) 0.032(2) Uani 0.5 1 d G U P A -1
H12H H 0.338926 1.107555 0.626711 0.038 Uiso 0.5 1 calc R U P A -1
C126 C 0.4062(8) 1.0077(10) 0.6017(3) 0.031(2) Uani 0.5 1 d G U P A -1
H12I H 0.471903 1.033101 0.619742 0.037 Uiso 0.5 1 calc R U P A -1
C127 C 0.3890(10) 0.9263(10) 0.5712(4) 0.030(3) Uani 0.5 1 d G U P A -1
H12J H 0.442990 0.896078 0.568395 0.036 Uiso 0.5 1 calc R U P A -1
C128 C 0.3599(9) 0.7502(10) 0.5070(4) 0.041(5) Uani 0.5 1 d DG U P A -1
C129 C 0.4533(10) 0.8186(9) 0.4862(4) 0.025(2) Uani 0.5 1 d G U P A -1
H12K H 0.455804 0.885038 0.476322 0.029 Uiso 0.5 1 calc R U P A -1
C130 C 0.5431(8) 0.7898(11) 0.4798(3) 0.034(3) Uani 0.5 1 d G U P A -1
H13A H 0.606991 0.836587 0.465653 0.041 Uiso 0.5 1 calc R U P A -1
C131 C 0.5395(9) 0.6926(12) 0.4943(3) 0.031(3) Uani 0.5 1 d G U P A -1
H13B H 0.600851 0.672942 0.489948 0.037 Uiso 0.5 1 calc R U P A -1
C132 C 0.4460(10) 0.6242(9) 0.5150(3) 0.029(2) Uani 0.5 1 d G U P A -1
H13C H 0.443523 0.557747 0.524913 0.035 Uiso 0.5 1 calc R U P A -1
C133 C 0.3562(9) 0.6530(10) 0.5214(3) 0.024(2) Uani 0.5 1 d G U P A -1
H13D H 0.292334 0.606196 0.535583 0.029 Uiso 0.5 1 calc R U P A -1
C134 C -0.1055(8) 0.3003(6) 0.5386(3) 0.018(2) Uani 0.5 1 d DG U P A -1
C135 C -0.0501(8) 0.2892(8) 0.5710(3) 0.040(4) Uani 0.5 1 d DG U P A -1
C136 C -0.1000(10) 0.1849(10) 0.5873(3) 0.036(4) Uani 0.5 1 d G U P A -1
H13F H -0.062142 0.177372 0.609497 0.044 Uiso 0.5 1 calc R U P A -1
C137 C -0.2053(10) 0.0917(7) 0.5712(3) 0.038(4) Uani 0.5 1 d DG U P A -1
C138 C -0.2607(8) 0.1028(6) 0.5387(3) 0.041(4) Uani 0.5 1 d G U P A -1
H13G H -0.332615 0.039099 0.527683 0.049 Uiso 0.5 1 calc R U P A -1
C139 C -0.2108(8) 0.2071(8) 0.5224(2) 0.015(2) Uani 0.5 1 d DG U P A -1
C140 C 0.0692(8) 0.3966(7) 0.5863(3) 0.026(3) Uani 0.5 1 d D U P A -1
H14D H 0.103737 0.427723 0.562198 0.032 Uiso 0.5 1 calc R U P A -1
C141 C 0.1667(9) 0.3752(11) 0.6044(3) 0.026(6) Uani 0.5 1 d DG U P A -1
C142 C 0.2394(7) 0.3398(8) 0.58544(18) 0.012(2) Uani 0.5 1 d G U P A -1
H14E H 0.228833 0.322762 0.558650 0.015 Uiso 0.5 1 calc R U P A -1
C143 C 0.3276(8) 0.3294(10) 0.6057(3) 0.028(3) Uani 0.5 1 d G U P A -1
H14F H 0.377332 0.305205 0.592687 0.033 Uiso 0.5 1 calc R U P A -1
C144 C 0.3431(11) 0.3543(13) 0.6448(3) 0.034(3) Uani 0.5 1 d G U P A -1
H14G H 0.403398 0.347186 0.658664 0.041 Uiso 0.5 1 calc R U P A -1
C145 C 0.2704(13) 0.3897(13) 0.66382(18) 0.038(4) Uani 0.5 1 d G U P A -1
H14H H 0.280964 0.406724 0.690605 0.045 Uiso 0.5 1 calc R U P A -1
C146 C 0.1822(12) 0.4001(13) 0.6436(3) 0.036(4) Uani 0.5 1 d G U P A -1
H14I H 0.132464 0.424281 0.656569 0.043 Uiso 0.5 1 calc R U P A -1
C147 C 0.0579(10) 0.4997(8) 0.6059(3) 0.033(4) Uani 0.5 1 d DG U P A -1
C148 C 0.1327(10) 0.6148(10) 0.6001(3) 0.033(3) Uani 0.5 1 d G U P A -1
H14J H 0.191548 0.632086 0.582493 0.040 Uiso 0.5 1 calc R U P A -1
C149 C 0.1215(9) 0.7046(7) 0.6201(3) 0.023(2) Uani 0.5 1 d G U P A -1
H14K H 0.172658 0.783310 0.616078 0.028 Uiso 0.5 1 calc R U P A -1
C150 C 0.0354(8) 0.6794(6) 0.6458(3) 0.0210(18) Uani 0.5 1 d G U P A -1
H15B H 0.027743 0.740755 0.659464 0.025 Uiso 0.5 1 calc R U P A -1
C151 C -0.0394(7) 0.5643(7) 0.6517(2) 0.0195(18) Uani 0.5 1 d G U P A -1
H15C H -0.098282 0.546976 0.669265 0.023 Uiso 0.5 1 calc R U P A -1
C152 C -0.0282(9) 0.4744(6) 0.6317(3) 0.021(2) Uani 0.5 1 d G U P A -1
H15D H -0.079393 0.395751 0.635681 0.026 Uiso 0.5 1 calc R U P A -1
C153 C -0.2527(13) -0.0153(9) 0.5928(4) 0.051(4) Uani 0.5 1 d D U P A -1
H15E H -0.334594 -0.069365 0.583307 0.076 Uiso 0.5 1 calc R U P A -1
H15F H -0.250187 0.008576 0.619846 0.076 Uiso 0.5 1 calc R U P A -1
H15G H -0.203802 -0.054044 0.589198 0.076 Uiso 0.5 1 calc R U P A -1
C154 C -0.2552(11) 0.2163(11) 0.4823(2) 0.015(3) Uani 0.5 1 d D U P A -1
H15H H -0.190840 0.284767 0.471737 0.018 Uiso 0.5 1 calc R U P A -1
C155 C -0.3020(11) 0.1097(10) 0.4523(3) 0.032(4) Uani 0.5 1 d DG U P A -1
C156 C -0.2267(9) 0.0637(11) 0.4434(3) 0.033(3) Uani 0.5 1 d G U P A -1
H15I H -0.153619 0.091086 0.457946 0.040 Uiso 0.5 1 calc R U P A -1
C157 C -0.2583(8) -0.0225(10) 0.4132(3) 0.036(3) Uani 0.5 1 d G U P A -1
H15J H -0.206858 -0.053957 0.407097 0.043 Uiso 0.5 1 calc R U P A -1
C158 C -0.3653(8) -0.0626(10) 0.3918(3) 0.043(3) Uani 0.5 1 d G U P A -1
H15K H -0.386900 -0.121511 0.371197 0.052 Uiso 0.5 1 calc R U P A -1
C159 C -0.4406(8) -0.0166(12) 0.4007(3) 0.047(3) Uani 0.5 1 d G U P A -1
H15L H -0.513705 -0.044024 0.386146 0.057 Uiso 0.5 1 calc R U P A -1
C160 C -0.4090(11) 0.0696(12) 0.4309(4) 0.034(3) Uani 0.5 1 d G U P A -1
H16A H -0.460468 0.101019 0.436995 0.041 Uiso 0.5 1 calc R U P A -1
C161 C -0.3545(8) 0.2452(9) 0.4921(3) 0.012(3) Uani 0.5 1 d DG U P A -1
C162 C -0.4598(9) 0.1705(9) 0.5067(3) 0.033(3) Uani 0.5 1 d G U P A -1
H16B H -0.473671 0.095374 0.512167 0.040 Uiso 0.5 1 calc R U P A -1
C163 C -0.5449(8) 0.2057(13) 0.5134(4) 0.043(3) Uani 0.5 1 d G U P A -1
H16C H -0.616878 0.154650 0.523396 0.051 Uiso 0.5 1 calc R U P A -1
C164 C -0.5246(10) 0.3157(13) 0.5055(4) 0.055(5) Uani 0.5 1 d G U P A -1
H16D H -0.582779 0.339716 0.510012 0.066 Uiso 0.5 1 calc R U P A -1
C165 C -0.4193(11) 0.3904(9) 0.4908(4) 0.040(3) Uani 0.5 1 d G U P A -1
H16E H -0.405475 0.465508 0.485399 0.048 Uiso 0.5 1 calc R U P A -1
C166 C -0.3342(8) 0.3552(8) 0.4842(3) 0.033(3) Uani 0.5 1 d G U P A -1
H16F H -0.262265 0.406235 0.474171 0.040 Uiso 0.5 1 calc R U P A -1
C1Q C -0.2695(10) 0.5101(8) 0.5799(3) 0.125(5) Uani 0.5 1 d DG U P B -2
C2Q C -0.1747(10) 0.5406(10) 0.5573(3) 0.103(6) Uani 0.5 1 d G U P B -2
H2QA H -0.141526 0.489758 0.552794 0.123 Uiso 0.5 1 calc R U P B -2
C3Q C -0.1283(8) 0.6456(11) 0.5414(3) 0.104(5) Uani 0.5 1 d G U P B -2
H3QA H -0.063555 0.666406 0.526036 0.125 Uiso 0.5 1 calc R U P B -2
C4Q C -0.1768(9) 0.7200(8) 0.5481(3) 0.145(5) Uani 0.5 1 d G U P B -2
H4QA H -0.145182 0.791701 0.537210 0.174 Uiso 0.5 1 calc R U P B -2
C5Q C -0.2716(9) 0.6895(9) 0.5706(3) 0.098(5) Uani 0.5 1 d G U P B -2
H5QA H -0.304779 0.740350 0.575141 0.118 Uiso 0.5 1 calc R U P B -2
C6Q C -0.3180(8) 0.5846(10) 0.5865(3) 0.099(6) Uani 0.5 1 d G U P B -2
H6QA H -0.382751 0.563703 0.601900 0.118 Uiso 0.5 1 calc R U P B -2
C7Q C -0.3277(19) 0.3936(14) 0.5980(6) 0.205(11) Uani 0.5 1 d D U P B -2
H7QA H -0.384953 0.394678 0.615440 0.307 Uiso 0.5 1 calc R U P B -2
H7QB H -0.266464 0.383888 0.611905 0.307 Uiso 0.5 1 calc R U P B -2
H7QC H -0.368391 0.328559 0.578017 0.307 Uiso 0.5 1 calc R U P B -2
C1S C 0.3933(6) 0.4167(5) 0.0012(2) 0.069(3) Uani 0.5 1 d DG U P C -1
C2S C 0.5008(7) 0.4239(5) 0.0131(2) 0.041(2) Uani 0.5 1 d DG U P C -1
H2SA H 0.502299 0.360341 0.023821 0.049 Uiso 0.5 1 calc R U P C -1
C3S C 0.6060(6) 0.5240(6) 0.0093(2) 0.063(3) Uani 0.5 1 d G U P C -1
H3SA H 0.679501 0.528881 0.017429 0.076 Uiso 0.5 1 calc R U P C -1
C4S C 0.6038(7) 0.6169(5) -0.0064(3) 0.064(3) Uani 0.5 1 d G U P C -1
H4SA H 0.675714 0.685358 -0.009020 0.077 Uiso 0.5 1 calc R U P C -1
C5S C 0.4963(8) 0.6098(6) -0.0183(3) 0.059(3) Uani 0.5 1 d G U P C -1
H5SA H 0.494726 0.673295 -0.029077 0.071 Uiso 0.5 1 calc R U P C -1
C6S C 0.3910(7) 0.5097(6) -0.0145(3) 0.048(2) Uani 0.5 1 d DG U P C -1
H6SA H 0.317523 0.504755 -0.022685 0.058 Uiso 0.5 1 calc R U P C -1
C7S C 0.2759(8) 0.3105(8) 0.0053(3) 0.095(3) Uani 0.5 1 d D U P C -1
H7SA H 0.288937 0.258237 0.020739 0.142 Uiso 0.5 1 calc R U P C -1
H7SB H 0.240148 0.269508 -0.019843 0.142 Uiso 0.5 1 calc R U P C -1
H7SC H 0.222760 0.335066 0.017564 0.142 Uiso 0.5 1 calc R U P C -1
C8S C -0.0132(4) -0.4407(4) 0.00228(12) 0.0383(15) Uani 0.5 1 d DG . P D -1
C9S C -0.0919(4) -0.5069(3) -0.02861(14) 0.046(3) Uani 0.5 1 d G . P D -1
H9SA H -0.107432 -0.584906 -0.035359 0.055 Uiso 0.5 1 calc R U P D -1
C10S C -0.1477(4) -0.4591(4) -0.04964(11) 0.0474(17) Uani 0.5 1 d G . P D -1
H10G H -0.201505 -0.504358 -0.070753 0.057 Uiso 0.5 1 calc R U P D -1
C11S C -0.1250(4) -0.3450(4) -0.03977(11) 0.0455(17) Uani 0.5 1 d G . P D -1
H11K H -0.163167 -0.312297 -0.054137 0.055 Uiso 0.5 1 calc R U P D -1
C12S C -0.0463(4) -0.2788(3) -0.00887(12) 0.0445(16) Uani 0.5 1 d G . P D -1
H12L H -0.030757 -0.200782 -0.002125 0.053 Uiso 0.5 1 calc R U P D -1
C13S C 0.0096(3) -0.3266(3) 0.01215(10) 0.0377(15) Uani 0.5 1 d G . P D -1
H13E H 0.063318 -0.281328 0.033270 0.045 Uiso 0.5 1 calc R U P D -1
C14S C 0.0485(9) -0.4955(7) 0.0236(3) 0.049(2) Uani 0.5 1 d D . P D -1
H14A H 0.004449 -0.580457 0.017995 0.073 Uiso 0.5 1 calc R U P D -1
H14B H 0.051686 -0.474300 0.050880 0.073 Uiso 0.5 1 calc R U P D -1
H14C H 0.129083 -0.466995 0.015678 0.073 Uiso 0.5 1 calc R U P D -1
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
O1 Al1 O2 160.04(8) . . ?
O1 Al1 N1 98.30(8) . . ?
O2 Al1 N1 96.42(8) . . ?
O1 Al1 N2 96.23(8) . . ?
O2 Al1 N2 98.80(8) . . ?
N1 Al1 N2 83.34(8) . . ?
O1 Al1 N4 98.63(8) . . ?
O2 Al1 N4 66.79(8) . . ?
N1 Al1 N4 163.01(9) . . ?
N2 Al1 N4 96.19(8) . . ?
O1 Al1 N3 66.65(8) . . ?
O2 Al1 N3 98.77(8) . . ?
N1 Al1 N3 94.88(8) . . ?
N2 Al1 N3 162.43(8) . . ?
N4 Al1 N3 90.54(8) . . ?
O1 Al1 C84 130.19(8) . . ?
O2 Al1 C84 33.74(8) . . ?
N1 Al1 C84 130.15(9) . . ?
N2 Al1 C84 99.70(8) . . ?
N4 Al1 C84 33.07(8) . . ?
N3 Al1 C84 94.80(8) . . ?
O1 Al1 C79 33.47(8) . . ?
O2 Al1 C79 130.31(8) . . ?
N1 Al1 C79 99.06(8) . . ?
N2 Al1 C79 129.68(9) . . ?
N4 Al1 C79 94.30(8) . . ?
N3 Al1 C79 33.21(8) . . ?
C84 Al1 C79 114.82(9) . . ?
C79 O1 Al1 93.52(15) . . ?
C84 O2 Al1 92.31(14) . . ?
C1 N1 C13 116.78(19) . . ?
C1 N1 Al1 111.56(15) . . ?
C13 N1 Al1 131.60(14) . . ?
C2 N2 C46 114.51(18) . . ?
C2 N2 Al1 110.67(15) . . ?
C46 N2 Al1 134.80(15) . . ?
C79 N3 C80 123.2(2) . . ?
C79 N3 Al1 85.17(15) . . ?
C80 N3 Al1 150.88(16) . . ?
C84 N4 C85 123.5(2) . . ?
C84 N4 Al1 85.90(15) . . ?
C85 N4 Al1 150.32(16) . . ?
N1 C1 C2 117.1(2) . . ?
N1 C1 C5 134.3(2) . . ?
C2 C1 C5 108.6(2) . . ?
N2 C2 C1 117.4(2) . . ?
N2 C2 C3 134.5(2) . . ?
C1 C2 C3 108.1(2) . . ?
C12 C3 C4 117.9(2) . . ?
C12 C3 C2 136.6(2) . . ?
C4 C3 C2 105.5(2) . . ?
C9 C4 C5 123.5(2) . . ?
C9 C4 C3 124.0(2) . . ?
C5 C4 C3 112.5(2) . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 C1 136.0(2) . . ?
C4 C5 C1 105.3(2) . . ?
C5 C6 C7 118.4(2) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
C8 C7 C6 122.5(2) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C4 C9 C10 116.6(2) . . ?
C4 C9 C8 116.4(2) . . ?
C10 C9 C8 127.0(2) . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 122.6(2) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C3 C12 C11 118.9(2) . . ?
C3 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C18 C13 C14 120.6(2) . . ?
C18 C13 N1 119.3(2) . . ?
C14 C13 N1 120.1(2) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 C19 121.3(2) . . ?
C13 C14 C19 120.6(2) . . ?
C14 C15 C16 122.2(2) . . ?
C14 C15 H15A 118.9 . . ?
C16 C15 H15A 118.9 . . ?
C17 C16 C15 118.4(2) . . ?
C17 C16 C32 120.8(2) . . ?
C15 C16 C32 120.8(2) . . ?
C16 C17 C18 122.1(2) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C17 C18 C13 118.5(2) . . ?
C17 C18 C33 121.0(2) . . ?
C13 C18 C33 120.4(2) . . ?
C26 C19 C20 109.61(19) . . ?
C26 C19 C14 112.20(19) . . ?
C20 C19 C14 116.3(2) . . ?
C26 C19 H19A 106.0 . . ?
C20 C19 H19A 106.0 . . ?
C14 C19 H19A 106.0 . . ?
C21 C20 C25 118.2(2) . . ?
C21 C20 C19 125.6(2) . . ?
C25 C20 C19 116.2(2) . . ?
C20 C21 C22 120.6(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25A 119.5 . . ?
C20 C25 H25A 119.5 . . ?
C27 C26 C31 117.5(2) . . ?
C27 C26 C19 121.9(2) . . ?
C31 C26 C19 120.6(2) . . ?
C28 C27 C26 121.0(2) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 119.9(3) . . ?
C28 C29 H29A 120.1 . . ?
C30 C29 H29A 120.1 . . ?
C29 C30 C31 119.9(3) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C30 C31 C26 121.5(3) . . ?
C30 C31 H31A 119.2 . . ?
C26 C31 H31A 119.2 . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C18 112.10(19) . . ?
C34 C33 C40 110.17(19) . . ?
C18 C33 C40 114.64(19) . . ?
C34 C33 H33A 106.5 . . ?
C18 C33 H33A 106.5 . . ?
C40 C33 H33A 106.5 . . ?
C35 C34 C39 118.0(2) . . ?
C35 C34 C33 124.2(2) . . ?
C39 C34 C33 117.8(2) . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C39 120.0(3) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 C34 121.2(3) . . ?
C38 C39 H39A 119.4 . . ?
C34 C39 H39A 119.4 . . ?
C45 C40 C41 118.4(2) . . ?
C45 C40 C33 123.0(2) . . ?
C41 C40 C33 118.5(2) . . ?
C42 C41 C40 120.7(2) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C43 C42 C41 120.2(2) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 119.6(2) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C45 C44 C43 120.2(2) . . ?
C45 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C44 C45 C40 120.8(2) . . ?
C44 C45 H45A 119.6 . . ?
C40 C45 H45A 119.6 . . ?
C47 C46 C51 120.5(2) . . ?
C47 C46 N2 119.6(2) . . ?
C51 C46 N2 119.7(2) . . ?
C48 C47 C46 118.3(2) . . ?
C48 C47 C52 120.3(2) . . ?
C46 C47 C52 121.4(2) . . ?
C47 C48 C49 122.5(2) . . ?
C47 C48 H48A 118.7 . . ?
C49 C48 H48A 118.7 . . ?
C50 C49 C48 117.8(2) . . ?
C50 C49 C65 120.8(2) . . ?
C48 C49 C65 121.4(2) . . ?
C51 C50 C49 122.5(2) . . ?
C51 C50 H50A 118.7 . . ?
C49 C50 H50A 118.7 . . ?
C50 C51 C46 118.2(2) . . ?
C50 C51 C66 121.0(2) . . ?
C46 C51 C66 120.8(2) . . ?
C59 C52 C53 109.85(19) . . ?
C59 C52 C47 114.4(2) . . ?
C53 C52 C47 112.65(19) . . ?
C59 C52 H52A 106.5 . . ?
C53 C52 H52A 106.5 . . ?
C47 C52 H52A 106.5 . . ?
C54 C53 C58 118.1(2) . . ?
C54 C53 C52 119.7(2) . . ?
C58 C53 C52 122.2(2) . . ?
C55 C54 C53 121.1(2) . . ?
C55 C54 H54A 119.4 . . ?
C53 C54 H54A 119.4 . . ?
C56 C55 C54 119.9(3) . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C57 C56 C55 119.7(3) . . ?
C57 C56 H56A 120.1 . . ?
C55 C56 H56A 120.1 . . ?
C56 C57 C58 120.4(3) . . ?
C56 C57 H57A 119.8 . . ?
C58 C57 H57A 119.8 . . ?
C57 C58 C53 120.8(3) . . ?
C57 C58 H58A 119.6 . . ?
C53 C58 H58A 119.6 . . ?
C64 C59 C60 117.5(2) . . ?
C64 C59 C52 125.2(2) . . ?
C60 C59 C52 117.2(2) . . ?
C61 C60 C59 121.5(3) . . ?
C61 C60 H60A 119.2 . . ?
C59 C60 H60A 119.2 . . ?
C62 C61 C60 120.1(3) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 119.6(3) . . ?
C61 C62 H62A 120.2 . . ?
C63 C62 H62A 120.2 . . ?
C62 C63 C64 120.3(3) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C63 C64 C59 120.9(3) . . ?
C63 C64 H64A 119.6 . . ?
C59 C64 H64A 119.6 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C73 C66 C51 111.74(19) . . ?
C73 C66 C67 110.41(19) . . ?
C51 C66 C67 115.8(2) . . ?
C73 C66 H66A 106.0 . . ?
C51 C66 H66A 106.0 . . ?
C67 C66 H66A 106.0 . . ?
C68 C67 C72 117.8(2) . . ?
C68 C67 C66 125.5(2) . . ?
C72 C67 C66 116.7(2) . . ?
C67 C68 C69 120.7(3) . . ?
C67 C68 H68A 119.6 . . ?
C69 C68 H68A 119.6 . . ?
C70 C69 C68 120.9(3) . . ?
C70 C69 H69A 119.6 . . ?
C68 C69 H69A 119.6 . . ?
C69 C70 C71 119.1(3) . . ?
C69 C70 H70A 120.4 . . ?
C71 C70 H70A 120.4 . . ?
C70 C71 C72 120.6(3) . . ?
C70 C71 H71A 119.7 . . ?
C72 C71 H71A 119.7 . . ?
C71 C72 C67 120.9(3) . . ?
C71 C72 H72A 119.6 . . ?
C67 C72 H72A 119.6 . . ?
C78 C73 C74 118.0(2) . . ?
C78 C73 C66 119.5(2) . . ?
C74 C73 C66 122.5(2) . . ?
C75 C74 C73 120.5(3) . . ?
C75 C74 H74A 119.8 . . ?
C73 C74 H74A 119.8 . . ?
C76 C75 C74 120.5(3) . . ?
C76 C75 H75A 119.8 . . ?
C74 C75 H75A 119.8 . . ?
C77 C76 C75 119.6(3) . . ?
C77 C76 H76A 120.2 . . ?
C75 C76 H76A 120.2 . . ?
C76 C77 C78 119.8(3) . . ?
C76 C77 H77A 120.1 . . ?
C78 C77 H77A 120.1 . . ?
C77 C78 C73 121.7(3) . . ?
C77 C78 H78A 119.2 . . ?
C73 C78 H78A 119.2 . . ?
N3 C79 O1 114.5(2) . . ?
N3 C79 Al1 61.62(13) . . ?
O1 C79 Al1 53.01(11) . . ?
N3 C79 H79A 126.4(16) . . ?
O1 C79 H79A 118.9(16) . . ?
Al1 C79 H79A 170.2(15) . . ?
N3 C80 C83 109.0(2) . . ?
N3 C80 C81 113.0(2) . . ?
C83 C80 C81 109.9(2) . . ?
N3 C80 C82 106.9(2) . . ?
C83 C80 C82 108.7(2) . . ?
C81 C80 C82 109.2(2) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N4 C84 O2 114.9(2) . . ?
N4 C84 Al1 61.03(13) . . ?
O2 C84 Al1 53.94(12) . . ?
N4 C84 H84A 126.5(15) . . ?
O2 C84 H84A 118.6(15) . . ?
Al1 C84 H84A 172.3(15) . . ?
N4 C85 C87 107.8(2) . . ?
N4 C85 C88 107.6(2) . . ?
C87 C85 C88 109.8(2) . . ?
N4 C85 C86 112.5(2) . . ?
C87 C85 C86 108.9(2) . . ?
C88 C85 C86 110.2(2) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C89 N5 C101 122.2(10) . . ?
C90 N6 C134 118.8(10) . . ?
N5 C89 C90 120.6(5) . . ?
N5 C89 C93 129.4(6) . . ?
C90 C89 C93 109.9(4) . . ?
N6 C90 C89 118.8(5) . . ?
N6 C90 C91 132.0(6) . . ?
C89 C90 C91 109.2(4) . . ?
C100 C91 C92 123.5(7) . . ?
C100 C91 C90 136.7(6) . . ?
C92 C91 C90 99.8(6) . . ?
C93 C92 C91 121.2(7) . . ?
C93 C92 C97 121.0(6) . . ?
C91 C92 C97 117.5(6) . . ?
C94 C93 C92 121.7(7) . . ?
C94 C93 C89 138.4(6) . . ?
C92 C93 C89 99.8(6) . . ?
C93 C94 C95 119.8(6) . . ?
C93 C94 H94A 120.1 . . ?
C95 C94 H94A 120.1 . . ?
C96 C95 C94 122.9(6) . . ?
C96 C95 H95A 118.6 . . ?
C94 C95 H95A 118.6 . . ?
C95 C96 C97 120.7(6) . . ?
C95 C96 H96A 119.7 . . ?
C97 C96 H96A 119.7 . . ?
C98 C97 C96 128.1(6) . . ?
C98 C97 C92 118.0(6) . . ?
C96 C97 C92 113.9(5) . . ?
C99 C98 C97 117.6(6) . . ?
C99 C98 H98A 121.2 . . ?
C97 C98 H98A 121.2 . . ?
C98 C99 C100 126.6(7) . . ?
C98 C99 H99A 116.7 . . ?
C100 C99 H99A 116.7 . . ?
C91 C100 C99 116.7(6) . . ?
C91 C100 H10B 121.6 . . ?
C99 C100 H10B 121.6 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 N5 119.7(9) . . ?
C106 C101 N5 119.9(9) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 C107 116.7(6) . . ?
C103 C102 C107 123.1(6) . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H10C 120.0 . . ?
C102 C103 H10C 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 C120 123.5(8) . . ?
C105 C104 C120 116.4(8) . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H10D 120.0 . . ?
C104 C105 H10D 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 C121 118.9(8) . . ?
C101 C106 C121 119.7(8) . . ?
C108 C107 C114 109.4(8) . . ?
C108 C107 C102 111.1(8) . . ?
C114 C107 C102 107.6(8) . . ?
C108 C107 H10E 109.6 . . ?
C114 C107 H10E 109.6 . . ?
C102 C107 H10E 109.6 . . ?
C109 C108 C113 120.0 . . ?
C109 C108 C107 110.7(8) . . ?
C113 C108 C107 128.9(7) . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H10F 120.0 . . ?
C110 C109 H10F 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H11B 120.0 . . ?
C109 C110 H11B 120.0 . . ?
C110 C111 C112 120.0 . . ?
C110 C111 H11C 120.0 . . ?
C112 C111 H11C 120.0 . . ?
C113 C112 C111 120.0 . . ?
C113 C112 H11D 120.0 . . ?
C111 C112 H11D 120.0 . . ?
C112 C113 C108 120.0 . . ?
C112 C113 H11E 120.0 . . ?
C108 C113 H11E 120.0 . . ?
C115 C114 C119 120.0 . . ?
C115 C114 C107 116.1(8) . . ?
C119 C114 C107 123.9(8) . . ?
C116 C115 C114 120.0 . . ?
C116 C115 H11F 120.0 . . ?
C114 C115 H11F 120.0 . . ?
C115 C116 C117 120.0 . . ?
C115 C116 H11G 120.0 . . ?
C117 C116 H11G 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 H11H 120.0 . . ?
C118 C117 H11H 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H11I 120.0 . . ?
C117 C118 H11I 120.0 . . ?
C118 C119 C114 120.0 . . ?
C118 C119 H11J 120.0 . . ?
C114 C119 H11J 120.0 . . ?
C104 C120 H12B 109.5 . . ?
C104 C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C104 C120 H12D 109.5 . . ?
H12B C120 H12D 109.5 . . ?
H12C C120 H12D 109.5 . . ?
C128 C121 C122 118.2(10) . . ?
C128 C121 C106 122.8(9) . . ?
C122 C121 C106 108.6(8) . . ?
C128 C121 H12E 100.8 . . ?
C122 C121 H12E 100.8 . . ?
C106 C121 H12E 100.8 . . ?
C123 C122 C127 120.0 . . ?
C123 C122 C121 119.3(9) . . ?
C127 C122 C121 120.4(8) . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H12F 120.0 . . ?
C122 C123 H12F 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 H12G 120.0 . . ?
C123 C124 H12G 120.0 . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H12H 120.0 . . ?
C126 C125 H12H 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H12I 120.0 . . ?
C125 C126 H12I 120.0 . . ?
C126 C127 C122 120.0 . . ?
C126 C127 H12J 120.0 . . ?
C122 C127 H12J 120.0 . . ?
C129 C128 C133 120.0 . . ?
C129 C128 C121 116.1(9) . . ?
C133 C128 C121 123.9(9) . . ?
C130 C129 C128 120.0 . . ?
C130 C129 H12K 120.0 . . ?
C128 C129 H12K 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H13A 120.0 . . ?
C129 C130 H13A 120.0 . . ?
C130 C131 C132 120.0 . . ?
C130 C131 H13B 120.0 . . ?
C132 C131 H13B 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H13C 120.0 . . ?
C133 C132 H13C 120.0 . . ?
C132 C133 C128 120.0 . . ?
C132 C133 H13D 120.0 . . ?
C128 C133 H13D 120.0 . . ?
C135 C134 C139 120.0 . . ?
C135 C134 N6 120.2(9) . . ?
C139 C134 N6 119.8(9) . . ?
C134 C135 C136 120.0 . . ?
C134 C135 C140 116.3(7) . . ?
C136 C135 C140 123.7(7) . . ?
C137 C136 C135 120.0 . . ?
C137 C136 H13F 120.0 . . ?
C135 C136 H13F 120.0 . . ?
C136 C137 C138 120.0 . . ?
C136 C137 C153 114.5(10) . . ?
C138 C137 C153 125.4(10) . . ?
C137 C138 C139 120.0 . . ?
C137 C138 H13G 120.0 . . ?
C139 C138 H13G 120.0 . . ?
C138 C139 C134 120.0 . . ?
C138 C139 C154 121.7(7) . . ?
C134 C139 C154 117.3(8) . . ?
C147 C140 C141 115.0(8) . . ?
C147 C140 C135 114.8(9) . . ?
C141 C140 C135 118.4(8) . . ?
C147 C140 H14D 101.6 . . ?
C141 C140 H14D 101.6 . . ?
C135 C140 H14D 101.6 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 C140 126.6(7) . . ?
C146 C141 C140 113.4(7) . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H14E 120.0 . . ?
C141 C142 H14E 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H14F 120.0 . . ?
C142 C143 H14F 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H14G 120.0 . . ?
C145 C144 H14G 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H14H 120.0 . . ?
C146 C145 H14H 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H14I 120.0 . . ?
C141 C146 H14I 120.0 . . ?
C148 C147 C152 120.0 . . ?
C148 C147 C140 122.7(8) . . ?
C152 C147 C140 117.2(8) . . ?
C149 C148 C147 120.0 . . ?
C149 C148 H14J 120.0 . . ?
C147 C148 H14J 120.0 . . ?
C148 C149 C150 120.0 . . ?
C148 C149 H14K 120.0 . . ?
C150 C149 H14K 120.0 . . ?
C151 C150 C149 120.0 . . ?
C151 C150 H15B 120.0 . . ?
C149 C150 H15B 120.0 . . ?
C152 C151 C150 120.0 . . ?
C152 C151 H15C 120.0 . . ?
C150 C151 H15C 120.0 . . ?
C151 C152 C147 120.0 . . ?
C151 C152 H15D 120.0 . . ?
C147 C152 H15D 120.0 . . ?
C137 C153 H15E 109.5 . . ?
C137 C153 H15F 109.5 . . ?
H15E C153 H15F 109.5 . . ?
C137 C153 H15G 109.5 . . ?
H15E C153 H15G 109.5 . . ?
H15F C153 H15G 109.5 . . ?
C161 C154 C155 110.4(9) . . ?
C161 C154 C139 100.8(8) . . ?
C155 C154 C139 119.0(9) . . ?
C161 C154 H15H 108.7 . . ?
C155 C154 H15H 108.7 . . ?
C139 C154 H15H 108.7 . . ?
C156 C155 C160 120.0 . . ?
C156 C155 C154 117.7(8) . . ?
C160 C155 C154 121.8(8) . . ?
C155 C156 C157 120.0 . . ?
C155 C156 H15I 120.0 . . ?
C157 C156 H15I 120.0 . . ?
C158 C157 C156 120.0 . . ?
C158 C157 H15J 120.0 . . ?
C156 C157 H15J 120.0 . . ?
C157 C158 C159 120.0 . . ?
C157 C158 H15K 120.0 . . ?
C159 C158 H15K 120.0 . . ?
C160 C159 C158 120.0 . . ?
C160 C159 H15L 120.0 . . ?
C158 C159 H15L 120.0 . . ?
C159 C160 C155 120.0 . . ?
C159 C160 H16A 120.0 . . ?
C155 C160 H16A 120.0 . . ?
C162 C161 C166 120.0 . . ?
C162 C161 C154 125.4(8) . . ?
C166 C161 C154 114.5(8) . . ?
C163 C162 C161 120.0 . . ?
C163 C162 H16B 120.0 . . ?
C161 C162 H16B 120.0 . . ?
C164 C163 C162 120.0 . . ?
C164 C163 H16C 120.0 . . ?
C162 C163 H16C 120.0 . . ?
C163 C164 C165 120.0 . . ?
C163 C164 H16D 120.0 . . ?
C165 C164 H16D 120.0 . . ?
C166 C165 C164 120.0 . . ?
C166 C165 H16E 120.0 . . ?
C164 C165 H16E 120.0 . . ?
C165 C166 C161 120.0 . . ?
C165 C166 H16F 120.0 . . ?
C161 C166 H16F 120.0 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 123.1(12) . . ?
C6Q C1Q C7Q 116.9(12) . . ?
C1Q C2Q C3Q 120.0 . . ?
C1Q C2Q H2QA 120.0 . . ?
C3Q C2Q H2QA 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C4Q C3Q H3QA 120.0 . . ?
C2Q C3Q H3QA 120.0 . . ?
C5Q C4Q C3Q 120.0 . . ?
C5Q C4Q H4QA 120.0 . . ?
C3Q C4Q H4QA 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C6Q C5Q H5QA 120.0 . . ?
C4Q C5Q H5QA 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C5Q C6Q H6QA 120.0 . . ?
C1Q C6Q H6QA 120.0 . . ?
C1Q C7Q H7QA 109.5 . . ?
C1Q C7Q H7QB 109.5 . . ?
H7QA C7Q H7QB 109.5 . . ?
C1Q C7Q H7QC 109.5 . . ?
H7QA C7Q H7QC 109.5 . . ?
H7QB C7Q H7QC 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 122.1(3) . . ?
C6S C1S C7S 117.8(3) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 118.0(4) . . ?
C13S C8S C14S 121.9(4) . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10G 120.0 . . ?
C9S C10S H10G 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11K 120.0 . . ?
C12S C11S H11K 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12L 120.0 . . ?
C11S C12S H12L 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13E 120.0 . . ?
C8S C13S H13E 120.0 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 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 O1 1.8838(17) . ?
Al1 O2 1.9029(17) . ?
Al1 N1 1.991(2) . ?
Al1 N2 2.008(2) . ?
Al1 N4 2.063(2) . ?
Al1 N3 2.078(2) . ?
Al1 C84 2.352(3) . ?
Al1 C79 2.354(3) . ?
O1 C79 1.301(3) . ?
O2 C84 1.307(3) . ?
N1 C1 1.335(3) . ?
N1 C13 1.437(3) . ?
N2 C2 1.340(3) . ?
N2 C46 1.441(3) . ?
N3 C79 1.294(3) . ?
N3 C80 1.486(3) . ?
N4 C84 1.286(3) . ?
N4 C85 1.484(3) . ?
C1 C2 1.435(3) . ?
C1 C5 1.469(3) . ?
C2 C3 1.468(3) . ?
C3 C12 1.375(3) . ?
C3 C4 1.421(3) . ?
C4 C9 1.395(3) . ?
C4 C5 1.418(3) . ?
C5 C6 1.380(3) . ?
C6 C7 1.418(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.370(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.422(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.417(4) . ?
C10 C11 1.373(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.420(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.408(3) . ?
C13 C14 1.417(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.530(3) . ?
C15 C16 1.395(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(3) . ?
C16 C32 1.503(3) . ?
C17 C18 1.388(3) . ?
C17 H17A 0.9500 . ?
C18 C33 1.531(3) . ?
C19 C26 1.527(3) . ?
C19 C20 1.530(3) . ?
C19 H19A 1.0000 . ?
C20 C21 1.385(4) . ?
C20 C25 1.402(4) . ?
C21 C22 1.395(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.380(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.393(3) . ?
C26 C31 1.393(4) . ?
C27 C28 1.391(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.375(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.383(4) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.527(3) . ?
C33 C40 1.532(3) . ?
C33 H33A 1.0000 . ?
C34 C35 1.385(4) . ?
C34 C39 1.395(4) . ?
C35 C36 1.384(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.381(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.372(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C45 1.389(3) . ?
C40 C41 1.398(3) . ?
C41 C42 1.390(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.388(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.388(4) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.409(3) . ?
C46 C51 1.412(3) . ?
C47 C48 1.386(3) . ?
C47 C52 1.531(3) . ?
C48 C49 1.391(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.389(4) . ?
C49 C65 1.511(4) . ?
C50 C51 1.387(3) . ?
C50 H50A 0.9500 . ?
C51 C66 1.529(3) . ?
C52 C59 1.527(3) . ?
C52 C53 1.529(3) . ?
C52 H52A 1.0000 . ?
C53 C54 1.391(4) . ?
C53 C58 1.395(3) . ?
C54 C55 1.385(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.383(4) . ?
C55 H55A 0.9500 . ?
C56 C57 1.379(4) . ?
C56 H56A 0.9500 . ?
C57 C58 1.382(4) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C64 1.390(4) . ?
C59 C60 1.396(4) . ?
C60 C61 1.377(4) . ?
C60 H60A 0.9500 . ?
C61 C62 1.376(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.380(4) . ?
C62 H62A 0.9500 . ?
C63 C64 1.388(4) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C73 1.526(3) . ?
C66 C67 1.533(3) . ?
C66 H66A 1.0000 . ?
C67 C68 1.386(4) . ?
C67 C72 1.398(3) . ?
C68 C69 1.393(4) . ?
C68 H68A 0.9500 . ?
C69 C70 1.374(4) . ?
C69 H69A 0.9500 . ?
C70 C71 1.376(4) . ?
C70 H70A 0.9500 . ?
C71 C72 1.389(4) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C78 1.386(4) . ?
C73 C74 1.392(4) . ?
C74 C75 1.386(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.383(5) . ?
C75 H75A 0.9500 . ?
C76 C77 1.376(5) . ?
C76 H76A 0.9500 . ?
C77 C78 1.381(4) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 H79A 1.05(3) . ?
C80 C83 1.517(4) . ?
C80 C81 1.520(4) . ?
C80 C82 1.529(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 1.00(3) . ?
C85 C87 1.517(4) . ?
C85 C88 1.521(4) . ?
C85 C86 1.529(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N5 C89 1.292(12) . ?
N5 C101 1.424(4) . ?
N6 C90 1.286(12) . ?
N6 C134 1.422(4) . ?
C89 C90 1.463(7) . ?
C89 C93 1.524(9) . ?
C90 C91 1.524(9) . ?
C91 C100 1.297(9) . ?
C91 C92 1.435(9) . ?
C92 C93 1.416(9) . ?
C92 C97 1.457(9) . ?
C93 C94 1.307(9) . ?
C94 C95 1.380(8) . ?
C94 H94A 0.9500 . ?
C95 C96 1.370(10) . ?
C95 H95A 0.9500 . ?
C96 C97 1.444(9) . ?
C96 H96A 0.9500 . ?
C97 C98 1.434(11) . ?
C98 C99 1.315(11) . ?
C98 H98A 0.9500 . ?
C99 C100 1.425(9) . ?
C99 H99A 0.9500 . ?
C100 H10B 0.9500 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 C107 1.554(4) . ?
C103 C104 1.3900 . ?
C103 H10C 0.9500 . ?
C104 C105 1.3900 . ?
C104 C120 1.526(4) . ?
C105 C106 1.3900 . ?
C105 H10D 0.9500 . ?
C106 C121 1.555(5) . ?
C107 C108 1.538(5) . ?
C107 C114 1.539(5) . ?
C107 H10E 1.0000 . ?
C108 C109 1.3900 . ?
C108 C113 1.3900 . ?
C109 C110 1.3900 . ?
C109 H10F 0.9500 . ?
C110 C111 1.3900 . ?
C110 H11B 0.9500 . ?
C111 C112 1.3900 . ?
C111 H11C 0.9500 . ?
C112 C113 1.3900 . ?
C112 H11D 0.9500 . ?
C113 H11E 0.9500 . ?
C114 C115 1.3900 . ?
C114 C119 1.3900 . ?
C115 C116 1.3900 . ?
C115 H11F 0.9500 . ?
C116 C117 1.3900 . ?
C116 H11G 0.9500 . ?
C117 C118 1.3900 . ?
C117 H11H 0.9500 . ?
C118 C119 1.3900 . ?
C118 H11I 0.9500 . ?
C119 H11J 0.9500 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 H12D 0.9800 . ?
C121 C128 1.536(5) . ?
C121 C122 1.546(5) . ?
C121 H12E 1.0000 . ?
C122 C123 1.3900 . ?
C122 C127 1.3900 . ?
C123 C124 1.3900 . ?
C123 H12F 0.9500 . ?
C124 C125 1.3900 . ?
C124 H12G 0.9500 . ?
C125 C126 1.3900 . ?
C125 H12H 0.9500 . ?
C126 C127 1.3900 . ?
C126 H12I 0.9500 . ?
C127 H12J 0.9500 . ?
C128 C129 1.3900 . ?
C128 C133 1.3900 . ?
C129 C130 1.3900 . ?
C129 H12K 0.9500 . ?
C130 C131 1.3900 . ?
C130 H13A 0.9500 . ?
C131 C132 1.3900 . ?
C131 H13B 0.9500 . ?
C132 C133 1.3900 . ?
C132 H13C 0.9500 . ?
C133 H13D 0.9500 . ?
C134 C135 1.3900 . ?
C134 C139 1.3900 . ?
C135 C136 1.3900 . ?
C135 C140 1.554(4) . ?
C136 C137 1.3900 . ?
C136 H13F 0.9500 . ?
C137 C138 1.3900 . ?
C137 C153 1.523(5) . ?
C138 C139 1.3900 . ?
C138 H13G 0.9500 . ?
C139 C154 1.555(4) . ?
C140 C147 1.537(5) . ?
C140 C141 1.541(5) . ?
C140 H14D 1.0000 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C142 H14E 0.9500 . ?
C143 C144 1.3900 . ?
C143 H14F 0.9500 . ?
C144 C145 1.3900 . ?
C144 H14G 0.9500 . ?
C145 C146 1.3900 . ?
C145 H14H 0.9500 . ?
C146 H14I 0.9500 . ?
C147 C148 1.3900 . ?
C147 C152 1.3900 . ?
C148 C149 1.3900 . ?
C148 H14J 0.9500 . ?
C149 C150 1.3900 . ?
C149 H14K 0.9500 . ?
C150 C151 1.3900 . ?
C150 H15B 0.9500 . ?
C151 C152 1.3900 . ?
C151 H15C 0.9500 . ?
C152 H15D 0.9500 . ?
C153 H15E 0.9800 . ?
C153 H15F 0.9800 . ?
C153 H15G 0.9800 . ?
C154 C161 1.532(5) . ?
C154 C155 1.541(5) . ?
C154 H15H 1.0000 . ?
C155 C156 1.3900 . ?
C155 C160 1.3900 . ?
C156 C157 1.3900 . ?
C156 H15I 0.9500 . ?
C157 C158 1.3900 . ?
C157 H15J 0.9500 . ?
C158 C159 1.3900 . ?
C158 H15K 0.9500 . ?
C159 C160 1.3900 . ?
C159 H15L 0.9500 . ?
C160 H16A 0.9500 . ?
C161 C162 1.3900 . ?
C161 C166 1.3900 . ?
C162 C163 1.3900 . ?
C162 H16B 0.9500 . ?
C163 C164 1.3900 . ?
C163 H16C 0.9500 . ?
C164 C165 1.3900 . ?
C164 H16D 0.9500 . ?
C165 C166 1.3900 . ?
C165 H16E 0.9500 . ?
C166 H16F 0.9500 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.552(10) . ?
C2Q C3Q 1.3900 . ?
C2Q H2QA 0.9500 . ?
C3Q C4Q 1.3900 . ?
C3Q H3QA 0.9500 . ?
C4Q C5Q 1.3900 . ?
C4Q H4QA 0.9500 . ?
C5Q C6Q 1.3900 . ?
C5Q H5QA 0.9500 . ?
C6Q H6QA 0.9500 . ?
C7Q H7QA 0.9800 . ?
C7Q H7QB 0.9800 . ?
C7Q H7QC 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.515(8) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.517(7) . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10G 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11K 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12L 0.9500 . ?
C13S H13E 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
