#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:28:56 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707499.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_7707499
loop_
_publ_author_name
'Dehmel, Maximilian'
'Köhler, Angelina'
'Görls, Helmar'
'Kretschmer, Robert'
_publ_section_title
;
 Synthesis, characterization, and reactivity of group 13 hydride complexes
 based on amido-amine ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8434
_journal_page_last               8445
_journal_paper_doi               10.1039/d1dt01454d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C80 H82 Al2 N4 S2, C7 H8 [+ solvent]'
_chemical_formula_sum            'C87 H90 Al2 N4 S2'
_chemical_formula_weight         1309.70
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.701(1)
_cell_angle_beta                 99.954(1)
_cell_angle_gamma                114.990(1)
_cell_formula_units_Z            2
_cell_length_a                   14.5375(2)
_cell_length_b                   16.7953(3)
_cell_length_c                   20.1307(3)
_cell_measurement_reflns_used    57024
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.481
_cell_measurement_theta_min      1.437
_cell_volume                     4083.37(13)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi + omega - scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57024
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.437
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.122
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         18567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0517
_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)+(0.0755P)²+3.2224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15362
_reflns_number_total             18567
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01454d2.cif
_cod_data_source_block           FO7220_4b
_cod_depositor_comments
'Adding full bibliography for 7707498--7707509.cif.'
_cod_original_cell_volume        4083.36(12)
_cod_database_code               7707499
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.984
_shelx_estimated_absorpt_t_max   0.988
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
Al1A Al 0.38993(4) 0.47256(4) -0.02010(3) 0.01696(11) Uani 1 1 d . . . . .
S1A S 0.52889(3) 0.60966(3) -0.00176(3) 0.02059(10) Uani 1 1 d . . . . .
N2A N 0.29037(12) 0.40719(10) -0.12194(8) 0.0197(3) Uani 1 1 d . . . . .
N1A N 0.27707(11) 0.46306(10) 0.01104(8) 0.0166(3) Uani 1 1 d . . . . .
C1A C 0.17300(14) 0.39564(12) -0.04574(9) 0.0194(3) Uani 1 1 d . . . . .
H1AA H 0.137963 0.429979 -0.061644 0.023 Uiso 1 1 calc R U . . .
H1AB H 0.125402 0.351645 -0.026521 0.023 Uiso 1 1 calc R U . . .
C2A C 0.19255(14) 0.34083(12) -0.10950(10) 0.0204(3) Uani 1 1 d . . . . .
H2AA H 0.202974 0.290179 -0.099028 0.024 Uiso 1 1 calc R U . . .
H2AB H 0.129720 0.311248 -0.153537 0.024 Uiso 1 1 calc R U . . .
C3A C 0.32400(16) 0.35419(15) -0.17542(11) 0.0298(4) Uani 1 1 d . . . . .
H3AA H 0.331098 0.305327 -0.159517 0.036 Uiso 1 1 calc R U . . .
H3AB H 0.395148 0.398429 -0.175929 0.036 Uiso 1 1 calc R U . . .
C4A C 0.24486(18) 0.30700(16) -0.25210(11) 0.0366(5) Uani 1 1 d . . . . .
H4AA H 0.272759 0.276000 -0.285397 0.044 Uiso 1 1 calc R U . . .
H4AB H 0.175765 0.257652 -0.252917 0.044 Uiso 1 1 calc R U . . .
C5A C 0.2266(2) 0.37759(18) -0.27829(12) 0.0423(6) Uani 1 1 d . . . . .
H5AA H 0.169632 0.343876 -0.325956 0.051 Uiso 1 1 calc R U . . .
H5AB H 0.293061 0.421389 -0.284570 0.051 Uiso 1 1 calc R U . . .
C6A C 0.19392(18) 0.43374(16) -0.22444(11) 0.0352(5) Uani 1 1 d . . . . .
H6AA H 0.121734 0.391534 -0.224113 0.042 Uiso 1 1 calc R U . . .
H6AB H 0.190595 0.484288 -0.239734 0.042 Uiso 1 1 calc R U . . .
C7A C 0.27385(16) 0.47756(13) -0.14816(10) 0.0254(4) Uani 1 1 d . . . . .
H7AA H 0.343572 0.525648 -0.147636 0.031 Uiso 1 1 calc R U . . .
H7AB H 0.248128 0.510144 -0.114112 0.031 Uiso 1 1 calc R U . . .
C8A C 0.26871(13) 0.49847(12) 0.08054(9) 0.0164(3) Uani 1 1 d . . . . .
C9A C 0.28226(13) 0.59018(12) 0.10837(9) 0.0177(3) Uani 1 1 d . . . . .
C10A C 0.26070(14) 0.61877(12) 0.17266(10) 0.0191(3) Uani 1 1 d . . . . .
H10A H 0.267470 0.679767 0.189949 0.023 Uiso 1 1 calc R U . . .
C11A C 0.22961(14) 0.56042(12) 0.21207(10) 0.0207(3) Uani 1 1 d . . . . .
C12A C 0.22526(14) 0.47333(12) 0.18745(10) 0.0199(3) Uani 1 1 d . . . . .
H12A H 0.208266 0.434154 0.215190 0.024 Uiso 1 1 calc R U . . .
C13A C 0.24512(13) 0.44168(11) 0.12313(9) 0.0171(3) Uani 1 1 d . . . . .
C14A C 0.32580(14) 0.65978(12) 0.07010(9) 0.0179(3) Uani 1 1 d . . . . .
H14A H 0.378630 0.646189 0.050754 0.021 Uiso 1 1 calc R U . . .
C15A C 0.38994(15) 0.76135(12) 0.12459(10) 0.0209(3) Uani 1 1 d . . . . .
C16A C 0.34480(17) 0.81956(14) 0.13880(11) 0.0281(4) Uani 1 1 d . . . . .
H16A H 0.273295 0.798106 0.111112 0.034 Uiso 1 1 calc R U . . .
C17A C 0.4031(2) 0.90886(15) 0.19309(13) 0.0388(5) Uani 1 1 d . . . . .
H17A H 0.370739 0.947360 0.202792 0.047 Uiso 1 1 calc R U . . .
C18A C 0.5081(2) 0.94190(15) 0.23306(12) 0.0406(6) Uani 1 1 d . . . . .
H18A H 0.547826 1.002887 0.270105 0.049 Uiso 1 1 calc R U . . .
C19A C 0.55458(19) 0.88554(15) 0.21865(12) 0.0367(5) Uani 1 1 d . . . . .
H19A H 0.626910 0.908187 0.245393 0.044 Uiso 1 1 calc R U . . .
C20A C 0.49564(16) 0.79528(14) 0.16485(11) 0.0282(4) Uani 1 1 d . . . . .
H20A H 0.528022 0.756707 0.155673 0.034 Uiso 1 1 calc R U . . .
C21A C 0.24272(15) 0.64660(12) 0.00466(10) 0.0204(3) Uani 1 1 d . . . . .
C22A C 0.13299(15) 0.59382(13) -0.00979(11) 0.0255(4) Uani 1 1 d . . . . .
H22A H 0.106559 0.568144 0.024198 0.031 Uiso 1 1 calc R U . . .
C23A C 0.06099(17) 0.57810(15) -0.07391(12) 0.0320(4) Uani 1 1 d . . . . .
H23A H -0.013830 0.541114 -0.083398 0.038 Uiso 1 1 calc R U . . .
C24A C 0.09774(18) 0.61584(15) -0.12339(11) 0.0319(4) Uani 1 1 d . . . . .
H24A H 0.048695 0.604006 -0.167294 0.038 Uiso 1 1 calc R U . . .
C25A C 0.20732(18) 0.67142(16) -0.10849(12) 0.0336(5) Uani 1 1 d . . . . .
H25A H 0.233182 0.698986 -0.141786 0.040 Uiso 1 1 calc R U . . .
C26A C 0.27905(17) 0.68673(14) -0.04505(11) 0.0274(4) Uani 1 1 d . . . . .
H26A H 0.353724 0.724937 -0.035288 0.033 Uiso 1 1 calc R U . . .
C27A C 0.20744(19) 0.59264(15) 0.28152(11) 0.0319(5) Uani 1 1 d . . . . .
H27A H 0.214127 0.655255 0.290195 0.048 Uiso 1 1 calc R U . . .
H27B H 0.134681 0.547798 0.277620 0.048 Uiso 1 1 calc R U . . .
H27C H 0.259085 0.595825 0.321897 0.048 Uiso 1 1 calc R U . . .
C28A C 0.24433(14) 0.34724(12) 0.10051(9) 0.0189(3) Uani 1 1 d . . . . .
H28A H 0.283625 0.348298 0.064296 0.023 Uiso 1 1 calc R U . . .
C29A C 0.30745(14) 0.33840(12) 0.16433(10) 0.0197(3) Uani 1 1 d . . . . .
C30A C 0.41739(16) 0.37386(14) 0.17879(11) 0.0267(4) Uani 1 1 d . . . . .
H30A H 0.450927 0.399357 0.146963 0.032 Uiso 1 1 calc R U . . .
C31A C 0.47898(17) 0.37240(15) 0.23957(12) 0.0339(5) Uani 1 1 d . . . . .
H31A H 0.553890 0.396918 0.248764 0.041 Uiso 1 1 calc R U . . .
C32A C 0.43127(18) 0.33535(15) 0.28645(12) 0.0335(5) Uani 1 1 d . . . . .
H32A H 0.473490 0.335904 0.328415 0.040 Uiso 1 1 calc R U . . .
C33A C 0.32143(17) 0.29744(14) 0.27173(11) 0.0286(4) Uani 1 1 d . . . . .
H33A H 0.288073 0.270555 0.303068 0.034 Uiso 1 1 calc R U . . .
C34A C 0.25996(16) 0.29869(13) 0.21114(10) 0.0240(4) Uani 1 1 d . . . . .
H34A H 0.184752 0.272252 0.201399 0.029 Uiso 1 1 calc R U . . .
C35A C 0.13264(15) 0.26207(12) 0.06265(9) 0.0195(3) Uani 1 1 d . . . . .
C36A C 0.12217(17) 0.17828(13) 0.01714(10) 0.0268(4) Uani 1 1 d . . . . .
H36A H 0.184191 0.175589 0.010798 0.032 Uiso 1 1 calc R U . . .
C37A C 0.02226(18) 0.09940(14) -0.01866(11) 0.0327(5) Uani 1 1 d . . . . .
H37A H 0.016185 0.042998 -0.049509 0.039 Uiso 1 1 calc R U . . .
C38A C -0.06928(17) 0.10192(14) -0.00991(11) 0.0316(4) Uani 1 1 d . . . . .
H38A H -0.137666 0.047369 -0.034411 0.038 Uiso 1 1 calc R U . . .
C39A C -0.06036(16) 0.18428(14) 0.03467(11) 0.0291(4) Uani 1 1 d . . . . .
H39A H -0.122719 0.186648 0.040559 0.035 Uiso 1 1 calc R U . . .
C40A C 0.04053(15) 0.26396(13) 0.07100(10) 0.0230(4) Uani 1 1 d . . . . .
H40A H 0.046302 0.320213 0.101843 0.028 Uiso 1 1 calc R U . . .
Al1B Al 0.99262(4) 0.93746(4) 0.53773(3) 0.01825(11) Uani 1 1 d . . . . .
S1B S 0.91900(4) 0.90557(3) 0.42133(2) 0.02229(10) Uani 1 1 d . . . . .
N2B N 1.08879(12) 0.87977(11) 0.55020(8) 0.0225(3) Uani 1 1 d . . . . .
N1B N 0.92071(12) 0.87511(10) 0.59001(8) 0.0174(3) Uani 1 1 d . . . . .
C1B C 0.96510(15) 0.82241(13) 0.61817(10) 0.0213(4) Uani 1 1 d . . . . .
H1BA H 0.924700 0.754857 0.586394 0.026 Uiso 1 1 calc R U . . .
H1BB H 0.960558 0.827591 0.667459 0.026 Uiso 1 1 calc R U . . .
C2B C 1.08152(15) 0.86485(14) 0.62019(10) 0.0243(4) Uani 1 1 d . . . . .
H2BA H 1.125448 0.925871 0.661471 0.029 Uiso 1 1 calc R U . . .
H2BB H 1.109329 0.821819 0.626758 0.029 Uiso 1 1 calc R U . . .
C3B C 1.20268(16) 0.94161(16) 0.55611(13) 0.0325(5) Uani 1 1 d . . . . .
H3BA H 1.234184 1.000787 0.598709 0.039 Uiso 1 1 calc R U . . .
H3BB H 1.203801 0.958408 0.512424 0.039 Uiso 1 1 calc R U . . .
C4B C 1.27124(19) 0.89412(19) 0.56369(15) 0.0443(6) Uani 1 1 d . . . . .
H4BA H 1.344614 0.936642 0.565418 0.053 Uiso 1 1 calc R U . . .
H4BB H 1.275994 0.882617 0.609707 0.053 Uiso 1 1 calc R U . . .
C5B C 1.2241(2) 0.8014(2) 0.50092(17) 0.0535(7) Uani 1 1 d . . . . .
H5BA H 1.266571 0.769583 0.509125 0.064 Uiso 1 1 calc R U . . .
H5BB H 1.227882 0.813555 0.455594 0.064 Uiso 1 1 calc R U . . .
C6B C 1.1075(2) 0.73693(18) 0.49305(15) 0.0427(6) Uani 1 1 d . . . . .
H6BA H 1.075921 0.679584 0.448868 0.051 Uiso 1 1 calc R U . . .
H6BB H 1.104720 0.717084 0.535290 0.051 Uiso 1 1 calc R U . . .
C7B C 1.04255(17) 0.78752(14) 0.48812(11) 0.0288(4) Uani 1 1 d . . . . .
H7BA H 1.037660 0.799392 0.442257 0.035 Uiso 1 1 calc R U . . .
H7BB H 0.968939 0.745640 0.486417 0.035 Uiso 1 1 calc R U . . .
C8B C 0.82195(14) 0.86233(12) 0.60112(9) 0.0171(3) Uani 1 1 d . . . . .
C9B C 0.82187(14) 0.93219(12) 0.65796(9) 0.0176(3) Uani 1 1 d . . . . .
C10B C 0.72529(14) 0.91912(12) 0.66880(10) 0.0197(3) Uani 1 1 d . . . . .
H10B H 0.725749 0.966004 0.707198 0.024 Uiso 1 1 calc R U . . .
C11B C 0.62761(14) 0.83909(13) 0.62490(10) 0.0200(3) Uani 1 1 d . . . . .
C12B C 0.62879(14) 0.77224(12) 0.56861(10) 0.0203(3) Uani 1 1 d . . . . .
H12B H 0.562937 0.718010 0.537746 0.024 Uiso 1 1 calc R U . . .
C13B C 0.72396(14) 0.78215(12) 0.55584(9) 0.0182(3) Uani 1 1 d . . . . .
C14B C 0.92808(14) 1.02003(12) 0.70536(9) 0.0186(3) Uani 1 1 d . . . . .
H14B H 0.969317 1.037881 0.671698 0.022 Uiso 1 1 calc R U . . .
C15B C 0.91691(14) 1.10531(12) 0.74202(10) 0.0198(3) Uani 1 1 d . . . . .
C16B C 0.90995(17) 1.16162(14) 0.70331(11) 0.0290(4) Uani 1 1 d . . . . .
H16B H 0.908971 1.144626 0.654338 0.035 Uiso 1 1 calc R U . . .
C17B C 0.90442(19) 1.24246(15) 0.73556(14) 0.0363(5) Uani 1 1 d . . . . .
H17B H 0.899605 1.280157 0.708475 0.044 Uiso 1 1 calc R U . . .
C18B C 0.90588(16) 1.26829(14) 0.80681(13) 0.0338(5) Uani 1 1 d . . . . .
H18B H 0.903032 1.323978 0.828913 0.041 Uiso 1 1 calc R U . . .
C19B C 0.91151(16) 1.21256(14) 0.84558(12) 0.0303(4) Uani 1 1 d . . . . .
H19B H 0.911494 1.229560 0.894327 0.036 Uiso 1 1 calc R U . . .
C20B C 0.91720(15) 1.13161(13) 0.81369(10) 0.0235(4) Uani 1 1 d . . . . .
H20B H 0.921321 1.093915 0.840949 0.028 Uiso 1 1 calc R U . . .
C21B C 0.99613(14) 1.00179(12) 0.75927(9) 0.0191(3) Uani 1 1 d . . . . .
C22B C 1.10756(15) 1.05616(14) 0.78073(11) 0.0268(4) Uani 1 1 d . . . . .
H22B H 1.139013 1.102082 0.760252 0.032 Uiso 1 1 calc R U . . .
C23B C 1.17307(17) 1.04392(16) 0.83170(12) 0.0323(4) Uani 1 1 d . . . . .
H23B H 1.248690 1.081815 0.846144 0.039 Uiso 1 1 calc R U . . .
C24B C 1.12778(17) 0.97607(15) 0.86159(11) 0.0297(4) Uani 1 1 d . . . . .
H24B H 1.172195 0.967343 0.896303 0.036 Uiso 1 1 calc R U . . .
C25B C 1.01761(16) 0.92164(14) 0.84021(10) 0.0262(4) Uani 1 1 d . . . . .
H25B H 0.986294 0.875034 0.860144 0.031 Uiso 1 1 calc R U . . .
C26B C 0.95209(15) 0.93458(13) 0.78963(10) 0.0219(4) Uani 1 1 d . . . . .
H26B H 0.876483 0.897042 0.775746 0.026 Uiso 1 1 calc R U . . .
C27B C 0.52395(15) 0.82772(14) 0.63744(11) 0.0263(4) Uani 1 1 d . . . . .
H27D H 0.539215 0.881653 0.679403 0.040 Uiso 1 1 calc R U . . .
H27E H 0.477224 0.824789 0.594429 0.040 Uiso 1 1 calc R U . . .
H27F H 0.488195 0.769333 0.646620 0.040 Uiso 1 1 calc R U . . .
C28B C 0.72094(14) 0.71081(12) 0.49005(9) 0.0200(3) Uani 1 1 d . . . . .
H28B H 0.792241 0.742674 0.483096 0.024 Uiso 1 1 calc R U . . .
C29B C 0.71115(15) 0.62053(13) 0.49962(10) 0.0242(4) Uani 1 1 d . . . . .
C30B C 0.65787(18) 0.58133(15) 0.54394(12) 0.0331(5) Uani 1 1 d . . . . .
H30B H 0.625184 0.611250 0.569722 0.040 Uiso 1 1 calc R U . . .
C31B C 0.6515(2) 0.49903(17) 0.55124(15) 0.0436(6) Uani 1 1 d . . . . .
H31B H 0.615588 0.473888 0.582280 0.052 Uiso 1 1 calc R U . . .
C32B C 0.6974(2) 0.45391(17) 0.51346(15) 0.0472(6) Uani 1 1 d . . . . .
H32B H 0.693016 0.397703 0.518275 0.057 Uiso 1 1 calc R U . . .
C33B C 0.7497(2) 0.49118(18) 0.46865(16) 0.0496(6) Uani 1 1 d . . . . .
H33B H 0.781435 0.460472 0.442576 0.060 Uiso 1 1 calc R U . . .
C34B C 0.7561(2) 0.57317(16) 0.46142(13) 0.0367(5) Uani 1 1 d . . . . .
H34B H 0.791695 0.597566 0.429957 0.044 Uiso 1 1 calc R U . . .
C35B C 0.63902(15) 0.69387(14) 0.42193(10) 0.0235(4) Uani 1 1 d . . . . .
C36B C 0.56180(17) 0.60449(16) 0.37248(11) 0.0336(5) Uani 1 1 d . . . . .
H36B H 0.556306 0.549997 0.381377 0.040 Uiso 1 1 calc R U . . .
C37B C 0.49228(19) 0.59461(19) 0.30979(13) 0.0447(6) Uani 1 1 d . . . . .
H37B H 0.439031 0.533328 0.276735 0.054 Uiso 1 1 calc R U . . .
C38B C 0.50005(19) 0.6722(2) 0.29548(13) 0.0452(6) Uani 1 1 d . . . . .
H38B H 0.453563 0.664675 0.252143 0.054 Uiso 1 1 calc R U . . .
C39B C 0.57601(18) 0.76174(19) 0.34445(12) 0.0387(5) Uani 1 1 d . . . . .
H39B H 0.581105 0.815852 0.335049 0.046 Uiso 1 1 calc R U . . .
C40B C 0.64467(16) 0.77219(15) 0.40729(11) 0.0289(4) Uani 1 1 d . . . . .
H40B H 0.696279 0.833752 0.440794 0.035 Uiso 1 1 calc R U . . .
C1TA C -0.35229(18) 0.00407(15) -0.03804(12) 0.0334(5) Uani 1 1 d . . . . .
H1TA H -0.329942 0.053351 -0.056620 0.040 Uiso 1 1 calc R U . . .
C2TA C -0.37736(18) 0.01810(17) 0.02562(13) 0.0359(5) Uani 1 1 d . . . . .
H2TA H -0.371276 0.077170 0.050630 0.043 Uiso 1 1 calc R U . . .
C3TA C -0.41114(18) -0.05286(18) 0.05322(13) 0.0381(5) Uani 1 1 d . . . . .
H3TA H -0.429294 -0.043220 0.096597 0.046 Uiso 1 1 calc R U . . .
C4TA C -0.41818(17) -0.13730(17) 0.01736(13) 0.0371(5) Uani 1 1 d . . . . .
H4TA H -0.440595 -0.185924 0.036598 0.044 Uiso 1 1 calc R U . . .
C5TA C -0.39340(18) -0.15314(15) -0.04607(13) 0.0355(5) Uani 1 1 d . . . . .
H5TA H -0.399222 -0.212392 -0.070154 0.043 Uiso 1 1 calc R U . . .
C6TA C -0.35950(18) -0.08189(16) -0.07533(12) 0.0362(5) Uani 1 1 d . . . . .
C7TA C -0.3324(3) -0.0993(2) -0.14434(14) 0.0533(7) Uani 1 1 d . . . . .
H7TA H -0.295846 -0.039332 -0.151312 0.080 Uiso 1 1 calc R U . . .
H7TB H -0.398285 -0.142725 -0.185246 0.080 Uiso 1 1 calc R U . . .
H7TC H -0.285243 -0.127038 -0.141525 0.080 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'
S S 0.1246 0.1234 '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
N1A Al1A N2A 88.85(6) . . ?
N1A Al1A S1A 122.92(5) . . ?
N2A Al1A S1A 113.37(5) . . ?
N1A Al1A S1A 120.89(5) . 2_665 ?
N2A Al1A S1A 109.05(5) . 2_665 ?
S1A Al1A S1A 101.18(2) . 2_665 ?
N1A Al1A Al1A 146.31(6) . 2_665 ?
N2A Al1A Al1A 124.70(5) . 2_665 ?
S1A Al1A Al1A 50.938(19) . 2_665 ?
S1A Al1A Al1A 50.238(19) 2_665 2_665 ?
Al1A S1A Al1A 78.82(2) . 2_665 ?
C7A N2A C2A 112.32(14) . . ?
C7A N2A C3A 109.00(15) . . ?
C2A N2A C3A 111.10(14) . . ?
C7A N2A Al1A 109.39(11) . . ?
C2A N2A Al1A 99.13(10) . . ?
C3A N2A Al1A 115.69(12) . . ?
C8A N1A C1A 113.90(13) . . ?
C8A N1A Al1A 132.89(11) . . ?
C1A N1A Al1A 112.70(11) . . ?
N1A C1A C2A 108.45(14) . . ?
N1A C1A H1AA 110.0 . . ?
C2A C1A H1AA 110.0 . . ?
N1A C1A H1AB 110.0 . . ?
C2A C1A H1AB 110.0 . . ?
H1AA C1A H1AB 108.4 . . ?
N2A C2A C1A 109.18(14) . . ?
N2A C2A H2AA 109.8 . . ?
C1A C2A H2AA 109.8 . . ?
N2A C2A H2AB 109.8 . . ?
C1A C2A H2AB 109.8 . . ?
H2AA C2A H2AB 108.3 . . ?
N2A C3A C4A 112.78(17) . . ?
N2A C3A H3AA 109.0 . . ?
C4A C3A H3AA 109.0 . . ?
N2A C3A H3AB 109.0 . . ?
C4A C3A H3AB 109.0 . . ?
H3AA C3A H3AB 107.8 . . ?
C5A C4A C3A 111.60(19) . . ?
C5A C4A H4AA 109.3 . . ?
C3A C4A H4AA 109.3 . . ?
C5A C4A H4AB 109.3 . . ?
C3A C4A H4AB 109.3 . . ?
H4AA C4A H4AB 108.0 . . ?
C4A C5A C6A 110.89(17) . . ?
C4A C5A H5AA 109.5 . . ?
C6A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C6A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 108.0 . . ?
C5A C6A C7A 110.86(19) . . ?
C5A C6A H6AA 109.5 . . ?
C7A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
C7A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 108.1 . . ?
N2A C7A C6A 113.60(16) . . ?
N2A C7A H7AA 108.8 . . ?
C6A C7A H7AA 108.8 . . ?
N2A C7A H7AB 108.8 . . ?
C6A C7A H7AB 108.8 . . ?
H7AA C7A H7AB 107.7 . . ?
C9A C8A C13A 118.37(15) . . ?
C9A C8A N1A 121.13(15) . . ?
C13A C8A N1A 120.49(15) . . ?
C10A C9A C8A 119.72(15) . . ?
C10A C9A C14A 120.21(15) . . ?
C8A C9A C14A 119.99(15) . . ?
C11A C10A C9A 121.91(16) . . ?
C11A C10A H10A 119.0 . . ?
C9A C10A H10A 119.0 . . ?
C12A C11A C10A 117.86(16) . . ?
C12A C11A C27A 120.85(16) . . ?
C10A C11A C27A 121.19(16) . . ?
C11A C12A C13A 121.97(16) . . ?
C11A C12A H12A 119.0 . . ?
C13A C12A H12A 119.0 . . ?
C12A C13A C8A 119.72(15) . . ?
C12A C13A C28A 119.68(15) . . ?
C8A C13A C28A 120.58(15) . . ?
C21A C14A C15A 113.23(14) . . ?
C21A C14A C9A 114.71(14) . . ?
C15A C14A C9A 110.83(14) . . ?
C21A C14A H14A 105.7 . . ?
C15A C14A H14A 105.7 . . ?
C9A C14A H14A 105.7 . . ?
C16A C15A C20A 118.46(18) . . ?
C16A C15A C14A 122.44(17) . . ?
C20A C15A C14A 118.98(16) . . ?
C15A C16A C17A 120.8(2) . . ?
C15A C16A H16A 119.6 . . ?
C17A C16A H16A 119.6 . . ?
C18A C17A C16A 120.3(2) . . ?
C18A C17A H17A 119.8 . . ?
C16A C17A H17A 119.8 . . ?
C19A C18A C17A 119.5(2) . . ?
C19A C18A H18A 120.3 . . ?
C17A C18A H18A 120.3 . . ?
C18A C19A C20A 120.2(2) . . ?
C18A C19A H19A 119.9 . . ?
C20A C19A H19A 119.9 . . ?
C15A C20A C19A 120.7(2) . . ?
C15A C20A H20A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C22A C21A C26A 118.30(17) . . ?
C22A C21A C14A 123.52(16) . . ?
C26A C21A C14A 118.13(16) . . ?
C21A C22A C23A 120.66(18) . . ?
C21A C22A H22A 119.7 . . ?
C23A C22A H22A 119.7 . . ?
C24A C23A C22A 120.51(19) . . ?
C24A C23A H23A 119.7 . . ?
C22A C23A H23A 119.7 . . ?
C23A C24A C25A 119.42(19) . . ?
C23A C24A H24A 120.3 . . ?
C25A C24A H24A 120.3 . . ?
C26A C25A C24A 120.19(19) . . ?
C26A C25A H25A 119.9 . . ?
C24A C25A H25A 119.9 . . ?
C25A C26A C21A 120.86(19) . . ?
C25A C26A H26A 119.6 . . ?
C21A C26A H26A 119.6 . . ?
C11A C27A H27A 109.5 . . ?
C11A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C11A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C29A C28A C35A 112.42(14) . . ?
C29A C28A C13A 110.84(14) . . ?
C35A C28A C13A 113.76(14) . . ?
C29A C28A H28A 106.4 . . ?
C35A C28A H28A 106.4 . . ?
C13A C28A H28A 106.4 . . ?
C30A C29A C34A 118.14(17) . . ?
C30A C29A C28A 119.27(16) . . ?
C34A C29A C28A 122.55(16) . . ?
C29A C30A C31A 120.82(18) . . ?
C29A C30A H30A 119.6 . . ?
C31A C30A H30A 119.6 . . ?
C32A C31A C30A 120.3(2) . . ?
C32A C31A H31A 119.9 . . ?
C30A C31A H31A 119.9 . . ?
C31A C32A C33A 119.58(19) . . ?
C31A C32A H32A 120.2 . . ?
C33A C32A H32A 120.2 . . ?
C32A C33A C34A 120.18(19) . . ?
C32A C33A H33A 119.9 . . ?
C34A C33A H33A 119.9 . . ?
C33A C34A C29A 120.95(18) . . ?
C33A C34A H34A 119.5 . . ?
C29A C34A H34A 119.5 . . ?
C40A C35A C36A 118.52(17) . . ?
C40A C35A C28A 122.92(16) . . ?
C36A C35A C28A 118.56(16) . . ?
C37A C36A C35A 120.51(19) . . ?
C37A C36A H36A 119.7 . . ?
C35A C36A H36A 119.7 . . ?
C36A C37A C38A 120.57(19) . . ?
C36A C37A H37A 119.7 . . ?
C38A C37A H37A 119.7 . . ?
C39A C38A C37A 119.65(19) . . ?
C39A C38A H38A 120.2 . . ?
C37A C38A H38A 120.2 . . ?
C38A C39A C40A 119.85(19) . . ?
C38A C39A H39A 120.1 . . ?
C40A C39A H39A 120.1 . . ?
C35A C40A C39A 120.91(18) . . ?
C35A C40A H40A 119.5 . . ?
C39A C40A H40A 119.5 . . ?
N1B Al1B N2B 88.07(7) . . ?
N1B Al1B S1B 123.05(6) . . ?
N2B Al1B S1B 111.05(5) . . ?
N1B Al1B S1B 120.81(5) . 2_776 ?
N2B Al1B S1B 113.58(5) . 2_776 ?
S1B Al1B S1B 100.29(3) . 2_776 ?
N1B Al1B Al1B 145.60(6) . 2_776 ?
N2B Al1B Al1B 126.33(5) . 2_776 ?
S1B Al1B Al1B 50.19(2) . 2_776 ?
S1B Al1B Al1B 50.10(2) 2_776 2_776 ?
Al1B S1B Al1B 79.71(3) . 2_776 ?
C3B N2B C7B 109.28(15) . . ?
C3B N2B C2B 111.04(15) . . ?
C7B N2B C2B 111.40(15) . . ?
C3B N2B Al1B 114.61(12) . . ?
C7B N2B Al1B 109.37(12) . . ?
C2B N2B Al1B 100.96(11) . . ?
C8B N1B C1B 115.35(13) . . ?
C8B N1B Al1B 129.48(11) . . ?
C1B N1B Al1B 114.82(11) . . ?
N1B C1B C2B 107.25(14) . . ?
N1B C1B H1BA 110.3 . . ?
C2B C1B H1BA 110.3 . . ?
N1B C1B H1BB 110.3 . . ?
C2B C1B H1BB 110.3 . . ?
H1BA C1B H1BB 108.5 . . ?
N2B C2B C1B 109.18(15) . . ?
N2B C2B H2BA 109.8 . . ?
C1B C2B H2BA 109.8 . . ?
N2B C2B H2BB 109.8 . . ?
C1B C2B H2BB 109.8 . . ?
H2BA C2B H2BB 108.3 . . ?
N2B C3B C4B 112.58(18) . . ?
N2B C3B H3BA 109.1 . . ?
C4B C3B H3BA 109.1 . . ?
N2B C3B H3BB 109.1 . . ?
C4B C3B H3BB 109.1 . . ?
H3BA C3B H3BB 107.8 . . ?
C5B C4B C3B 111.1(2) . . ?
C5B C4B H4BA 109.4 . . ?
C3B C4B H4BA 109.4 . . ?
C5B C4B H4BB 109.4 . . ?
C3B C4B H4BB 109.4 . . ?
H4BA C4B H4BB 108.0 . . ?
C4B C5B C6B 110.7(2) . . ?
C4B C5B H5BA 109.5 . . ?
C6B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
C6B C5B H5BB 109.5 . . ?
H5BA C5B H5BB 108.1 . . ?
C7B C6B C5B 110.8(2) . . ?
C7B C6B H6BA 109.5 . . ?
C5B C6B H6BA 109.5 . . ?
C7B C6B H6BB 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 108.1 . . ?
N2B C7B C6B 113.72(19) . . ?
N2B C7B H7BA 108.8 . . ?
C6B C7B H7BA 108.8 . . ?
N2B C7B H7BB 108.8 . . ?
C6B C7B H7BB 108.8 . . ?
H7BA C7B H7BB 107.7 . . ?
C13B C8B C9B 119.18(15) . . ?
C13B C8B N1B 121.22(15) . . ?
C9B C8B N1B 119.59(15) . . ?
C10B C9B C8B 119.35(16) . . ?
C10B C9B C14B 121.89(16) . . ?
C8B C9B C14B 118.76(15) . . ?
C9B C10B C11B 122.01(16) . . ?
C9B C10B H10B 119.0 . . ?
C11B C10B H10B 119.0 . . ?
C12B C11B C10B 117.95(16) . . ?
C12B C11B C27B 121.34(17) . . ?
C10B C11B C27B 120.69(16) . . ?
C11B C12B C13B 122.05(16) . . ?
C11B C12B H12B 119.0 . . ?
C13B C12B H12B 119.0 . . ?
C12B C13B C8B 119.45(16) . . ?
C12B C13B C28B 120.31(16) . . ?
C8B C13B C28B 120.07(15) . . ?
C21B C14B C9B 113.15(14) . . ?
C21B C14B C15B 111.58(14) . . ?
C9B C14B C15B 113.87(14) . . ?
C21B C14B H14B 105.8 . . ?
C9B C14B H14B 105.8 . . ?
C15B C14B H14B 105.8 . . ?
C16B C15B C20B 118.33(17) . . ?
C16B C15B C14B 118.69(16) . . ?
C20B C15B C14B 122.94(16) . . ?
C17B C16B C15B 120.73(19) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C18B C17B C16B 120.4(2) . . ?
C18B C17B H17B 119.8 . . ?
C16B C17B H17B 119.8 . . ?
C19B C18B C17B 119.52(19) . . ?
C19B C18B H18B 120.2 . . ?
C17B C18B H18B 120.2 . . ?
C18B C19B C20B 120.41(19) . . ?
C18B C19B H19B 119.8 . . ?
C20B C19B H19B 119.8 . . ?
C19B C20B C15B 120.61(18) . . ?
C19B C20B H20B 119.7 . . ?
C15B C20B H20B 119.7 . . ?
C26B C21B C22B 118.46(17) . . ?
C26B C21B C14B 122.65(16) . . ?
C22B C21B C14B 118.87(16) . . ?
C23B C22B C21B 120.88(18) . . ?
C23B C22B H22B 119.6 . . ?
C21B C22B H22B 119.6 . . ?
C22B C23B C24B 120.04(19) . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B C23B 119.33(18) . . ?
C25B C24B H24B 120.3 . . ?
C23B C24B H24B 120.3 . . ?
C24B C25B C26B 120.54(18) . . ?
C24B C25B H25B 119.7 . . ?
C26B C25B H25B 119.7 . . ?
C21B C26B C25B 120.74(18) . . ?
C21B C26B H26B 119.6 . . ?
C25B C26B H26B 119.6 . . ?
C11B C27B H27D 109.5 . . ?
C11B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C11B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C13B C28B C35B 110.27(15) . . ?
C13B C28B C29B 115.06(14) . . ?
C35B C28B C29B 114.07(15) . . ?
C13B C28B H28B 105.5 . . ?
C35B C28B H28B 105.5 . . ?
C29B C28B H28B 105.5 . . ?
C30B C29B C34B 117.54(19) . . ?
C30B C29B C28B 123.35(17) . . ?
C34B C29B C28B 119.10(17) . . ?
C29B C30B C31B 121.3(2) . . ?
C29B C30B H30B 119.4 . . ?
C31B C30B H30B 119.4 . . ?
C32B C31B C30B 120.2(2) . . ?
C32B C31B H31B 119.9 . . ?
C30B C31B H31B 119.9 . . ?
C33B C32B C31B 119.4(2) . . ?
C33B C32B H32B 120.3 . . ?
C31B C32B H32B 120.3 . . ?
C32B C33B C34B 120.4(2) . . ?
C32B C33B H33B 119.8 . . ?
C34B C33B H33B 119.8 . . ?
C33B C34B C29B 121.1(2) . . ?
C33B C34B H34B 119.4 . . ?
C29B C34B H34B 119.4 . . ?
C36B C35B C40B 118.38(19) . . ?
C36B C35B C28B 123.53(18) . . ?
C40B C35B C28B 118.04(17) . . ?
C35B C36B C37B 120.2(2) . . ?
C35B C36B H36B 119.9 . . ?
C37B C36B H36B 119.9 . . ?
C38B C37B C36B 120.7(2) . . ?
C38B C37B H37B 119.6 . . ?
C36B C37B H37B 119.6 . . ?
C37B C38B C39B 119.8(2) . . ?
C37B C38B H38B 120.1 . . ?
C39B C38B H38B 120.1 . . ?
C38B C39B C40B 119.8(2) . . ?
C38B C39B H39B 120.1 . . ?
C40B C39B H39B 120.1 . . ?
C39B C40B C35B 121.0(2) . . ?
C39B C40B H40B 119.5 . . ?
C35B C40B H40B 119.5 . . ?
C2TA C1TA C6TA 120.7(2) . . ?
C2TA C1TA H1TA 119.7 . . ?
C6TA C1TA H1TA 119.7 . . ?
C3TA C2TA C1TA 120.7(2) . . ?
C3TA C2TA H2TA 119.7 . . ?
C1TA C2TA H2TA 119.7 . . ?
C4TA C3TA C2TA 119.3(2) . . ?
C4TA C3TA H3TA 120.4 . . ?
C2TA C3TA H3TA 120.4 . . ?
C3TA C4TA C5TA 121.3(2) . . ?
C3TA C4TA H4TA 119.3 . . ?
C5TA C4TA H4TA 119.3 . . ?
C4TA C5TA C6TA 120.3(2) . . ?
C4TA C5TA H5TA 119.9 . . ?
C6TA C5TA H5TA 119.9 . . ?
C1TA C6TA C5TA 117.8(2) . . ?
C1TA C6TA C7TA 122.0(2) . . ?
C5TA C6TA C7TA 120.2(2) . . ?
C6TA C7TA H7TA 109.5 . . ?
C6TA C7TA H7TB 109.5 . . ?
H7TA C7TA H7TB 109.5 . . ?
C6TA C7TA H7TC 109.5 . . ?
H7TA C7TA H7TC 109.5 . . ?
H7TB C7TA H7TC 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
Al1A N1A 1.8152(15) . ?
Al1A N2A 1.9981(16) . ?
Al1A S1A 2.2136(6) . ?
Al1A S1A 2.2358(7) 2_665 ?
Al1A Al1A 2.8250(10) 2_665 ?
N2A C7A 1.499(2) . ?
N2A C2A 1.501(2) . ?
N2A C3A 1.501(2) . ?
N1A C8A 1.423(2) . ?
N1A C1A 1.475(2) . ?
C1A C2A 1.524(2) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C4A 1.526(3) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C4A C5A 1.513(4) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.525(4) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A C7A 1.529(3) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.412(2) . ?
C8A C13A 1.415(2) . ?
C9A C10A 1.399(2) . ?
C9A C14A 1.536(2) . ?
C10A C11A 1.392(2) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.390(2) . ?
C11A C27A 1.507(3) . ?
C12A C13A 1.397(2) . ?
C12A H12A 0.9500 . ?
C13A C28A 1.530(2) . ?
C14A C21A 1.523(2) . ?
C14A C15A 1.528(2) . ?
C14A H14A 1.0000 . ?
C15A C16A 1.390(3) . ?
C15A C20A 1.392(3) . ?
C16A C17A 1.391(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.385(4) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.381(4) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.398(3) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.389(3) . ?
C21A C26A 1.400(3) . ?
C22A C23A 1.399(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.377(3) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.391(3) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.390(3) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C29A 1.523(2) . ?
C28A C35A 1.523(2) . ?
C28A H28A 1.0000 . ?
C29A C30A 1.393(3) . ?
C29A C34A 1.402(2) . ?
C30A C31A 1.398(3) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.385(3) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.387(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.392(3) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C35A C40A 1.390(3) . ?
C35A C36A 1.400(2) . ?
C36A C37A 1.383(3) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.389(3) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.384(3) . ?
C38A H38A 0.9500 . ?
C39A C40A 1.397(3) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
Al1B N1B 1.8198(15) . ?
Al1B N2B 2.0256(16) . ?
Al1B S1B 2.2215(7) . ?
Al1B S1B 2.2247(7) 2_776 ?
Al1B Al1B 2.8495(10) 2_776 ?
N2B C3B 1.500(2) . ?
N2B C7B 1.504(3) . ?
N2B C2B 1.506(2) . ?
N1B C8B 1.426(2) . ?
N1B C1B 1.460(2) . ?
C1B C2B 1.522(3) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.528(3) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C4B C5B 1.514(4) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.530(4) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B C7B 1.520(3) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8B C13B 1.407(2) . ?
C8B C9B 1.416(2) . ?
C9B C10B 1.392(2) . ?
C9B C14B 1.524(2) . ?
C10B C11B 1.398(3) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.387(3) . ?
C11B C27B 1.511(2) . ?
C12B C13B 1.399(2) . ?
C12B H12B 0.9500 . ?
C13B C28B 1.524(2) . ?
C14B C21B 1.518(2) . ?
C14B C15B 1.524(2) . ?
C14B H14B 1.0000 . ?
C15B C16B 1.393(3) . ?
C15B C20B 1.396(3) . ?
C16B C17B 1.391(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.383(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.380(3) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.392(3) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C26B 1.390(2) . ?
C21B C22B 1.397(3) . ?
C22B C23B 1.392(3) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.395(3) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.382(3) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.394(3) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C35B 1.527(3) . ?
C28B C29B 1.527(3) . ?
C28B H28B 1.0000 . ?
C29B C30B 1.391(3) . ?
C29B C34B 1.398(3) . ?
C30B C31B 1.393(3) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.381(4) . ?
C31B H31B 0.9500 . ?
C32B C33B 1.380(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.387(3) . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.391(3) . ?
C35B C40B 1.392(3) . ?
C36B C37B 1.397(3) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.367(4) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.386(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.389(3) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C1TA C2TA 1.382(3) . ?
C1TA C6TA 1.398(3) . ?
C1TA H1TA 0.9500 . ?
C2TA C3TA 1.381(3) . ?
C2TA H2TA 0.9500 . ?
C3TA C4TA 1.369(3) . ?
C3TA H3TA 0.9500 . ?
C4TA C5TA 1.378(3) . ?
C4TA H4TA 0.9500 . ?
C5TA C6TA 1.408(3) . ?
C5TA H5TA 0.9500 . ?
C6TA C7TA 1.500(3) . ?
C7TA H7TA 0.9800 . ?
C7TA H7TB 0.9800 . ?
C7TA H7TC 0.9800 . ?
