#------------------------------------------------------------------------------
#$Date: 2021-10-29 00:05:30 +0200 (Fri 29 de Oct de 2021) $
#$Revision: 270101 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/91/7129158.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_7129158
loop_
_publ_author_name
'Hinz, Alexander'
'Müller, Maximilian P.'
_publ_section_title
;
 Attempted Reduction of a Carbazolyl-Diiodoalane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05557G
_journal_year                    2021
_chemical_formula_sum            'C48 H64 Al N'
_chemical_formula_weight         681.98
_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
;
2021-09-07 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                94.863(9)
_cell_angle_beta                 95.352(7)
_cell_angle_gamma                94.833(8)
_cell_formula_units_Z            2
_cell_length_a                   12.0243(9)
_cell_length_b                   12.3868(15)
_cell_length_c                   14.3602(13)
_cell_measurement_reflns_used    13711
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      63.85
_cell_measurement_theta_min      2.70
_cell_volume                     2112.7(4)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.161.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.0.0 (STOE, 2020)
X-Area LANA 1.78.0.0 (STOE, 2020)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.89, Darmstadt 2020
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 EIGER4M
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      ' 1465 frames, detector distance = 80 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24511
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        53.597
_diffrn_reflns_theta_max         57.486
_diffrn_reflns_theta_min         2.701
_diffrn_source                   'Metaljet D2'
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_source_voltage           70
_exptl_absorpt_coefficient_mu    0.412
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1405
_refine_ls_number_reflns         8607
_refine_ls_number_restraints     2067
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0439
_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)+(0.0737P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5486
_reflns_number_total             8607
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05557g2.cif
_cod_data_source_block           RAl
_cod_database_code               7129158
_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   0.941
_shelx_estimated_absorpt_t_max   1.000
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 0.44323(5) 0.40883(5) 0.73265(5) 0.04413(19) Uani 0.7848(11) 1 d D . P A
1
N1 N 0.5969(3) 0.4595(3) 0.7290(5) 0.0302(7) Uani 0.7848(11) 1 d D . P A 1
C1 C 0.68706(16) 0.39583(15) 0.7178(2) 0.0285(4) Uani 0.7848(11) 1 d D . P A 1
C2 C 0.6839(2) 0.28225(18) 0.69397(15) 0.0308(5) Uani 0.7848(11) 1 d D . P A 1
C3 C 0.78337(16) 0.23718(17) 0.69078(15) 0.0318(6) Uani 0.7848(11) 1 d D . P A 1
H3 H 0.781139 0.160921 0.675028 0.038 Uiso 0.7848(11) 1 calc R U P A 1
C4 C 0.88907(19) 0.29710(18) 0.7095(2) 0.0315(5) Uani 0.7848(11) 1 d D . P A 1
C5 C 0.8911(5) 0.4088(4) 0.7315(2) 0.0302(7) Uani 0.7848(11) 1 d D . P A 1
H5 H 0.961025 0.451810 0.743611 0.036 Uiso 0.7848(11) 1 calc R U P A 1
C6 C 0.79184(15) 0.45793(15) 0.73590(13) 0.0291(4) Uani 0.7848(11) 1 d D . P A 1
C7 C 0.7664(2) 0.5675(2) 0.76234(17) 0.0297(6) Uani 0.7848(11) 1 d D . P A 1
C8 C 0.8336(5) 0.6639(2) 0.7936(2) 0.0315(7) Uani 0.7848(11) 1 d D . P A 1
H8 H 0.912896 0.665361 0.795913 0.038 Uiso 0.7848(11) 1 calc R U P A 1
C9 C 0.7846(4) 0.7570(4) 0.8211(6) 0.0321(7) Uani 0.7848(11) 1 d D . P A 1
C10 C 0.6669(2) 0.7518(2) 0.8168(2) 0.0328(8) Uani 0.7848(11) 1 d D . P A 1
H10 H 0.633207 0.815493 0.836144 0.039 Uiso 0.7848(11) 1 calc R U P A 1
C11 C 0.5977(2) 0.6578(2) 0.78555(17) 0.0305(6) Uani 0.7848(11) 1 d D . P A 1
C12 C 0.6489(2) 0.5651(3) 0.7575(4) 0.0295(8) Uani 0.7848(11) 1 d D . P A 1
C13 C 0.57143(14) 0.21780(13) 0.67865(12) 0.0294(4) Uani 0.7848(11) 1 d D . P A
1
C14 C 0.50470(15) 0.21428(14) 0.59353(12) 0.0324(4) Uani 0.7848(11) 1 d D . P A
1
H14 H 0.530973 0.253915 0.544861 0.039 Uiso 0.7848(11) 1 calc R U P A 1
C15 C 0.40038(17) 0.15404(16) 0.57807(14) 0.0314(5) Uani 0.7848(11) 1 d D . P A
1
C16 C 0.3615(6) 0.1014(2) 0.6520(2) 0.0327(7) Uani 0.7848(11) 1 d D . P A 1
H16 H 0.289328 0.062297 0.643371 0.039 Uiso 0.7848(11) 1 calc R U P A 1
C17 C 0.42577(18) 0.10437(16) 0.73921(14) 0.0309(5) Uani 0.7848(11) 1 d D . P A
1
C18 C 0.5310(2) 0.16231(16) 0.7504(3) 0.0320(6) Uani 0.7848(11) 1 d D . P A 1
H18 H 0.576266 0.163993 0.808498 0.038 Uiso 0.7848(11) 1 calc R U P A 1
C19 C 0.3339(3) 0.1491(3) 0.4810(2) 0.0369(7) Uani 0.7848(11) 1 d D . P A 1
C20 C 0.3100(2) 0.2628(2) 0.45778(18) 0.0479(6) Uani 0.7848(11) 1 d D . P A 1
H20A H 0.380507 0.309776 0.463392 0.072 Uiso 0.7848(11) 1 calc R U P A 1
H20B H 0.260017 0.292587 0.501577 0.072 Uiso 0.7848(11) 1 calc R U P A 1
H20C H 0.273875 0.259506 0.393392 0.072 Uiso 0.7848(11) 1 calc R U P A 1
C21 C 0.2226(3) 0.0785(2) 0.4754(3) 0.0521(8) Uani 0.7848(11) 1 d D . P A 1
H21A H 0.183530 0.076664 0.412216 0.078 Uiso 0.7848(11) 1 calc R U P A 1
H21B H 0.175851 0.109148 0.521536 0.078 Uiso 0.7848(11) 1 calc R U P A 1
H21C H 0.236881 0.004417 0.489025 0.078 Uiso 0.7848(11) 1 calc R U P A 1
C22 C 0.4038(2) 0.0982(2) 0.40696(16) 0.0503(6) Uani 0.7848(11) 1 d D . P A 1
H22A H 0.363314 0.096999 0.344358 0.075 Uiso 0.7848(11) 1 calc R U P A 1
H22B H 0.416374 0.023665 0.420419 0.075 Uiso 0.7848(11) 1 calc R U P A 1
H22C H 0.476207 0.141522 0.409025 0.075 Uiso 0.7848(11) 1 calc R U P A 1
C23 C 0.3831(3) 0.0471(3) 0.8213(2) 0.0362(7) Uani 0.7848(11) 1 d D . P A 1
C24 C 0.2631(3) -0.0010(3) 0.8030(3) 0.0490(8) Uani 0.7848(11) 1 d D . P A 1
H24A H 0.214757 0.056312 0.787802 0.073 Uiso 0.7848(11) 1 calc R U P A 1
H24B H 0.240305 -0.033091 0.859137 0.073 Uiso 0.7848(11) 1 calc R U P A 1
H24C H 0.256006 -0.057399 0.750139 0.073 Uiso 0.7848(11) 1 calc R U P A 1
C25 C 0.4583(3) -0.0429(3) 0.8419(3) 0.0661(8) Uani 0.7848(11) 1 d D . P A 1
H25A H 0.449248 -0.098575 0.788339 0.099 Uiso 0.7848(11) 1 calc R U P A 1
H25B H 0.437276 -0.075889 0.898166 0.099 Uiso 0.7848(11) 1 calc R U P A 1
H25C H 0.536743 -0.012173 0.852389 0.099 Uiso 0.7848(11) 1 calc R U P A 1
C26 C 0.3899(2) 0.1310(2) 0.90879(17) 0.0654(8) Uani 0.7848(11) 1 d D . P A 1
H26A H 0.468250 0.159326 0.926663 0.098 Uiso 0.7848(11) 1 calc R U P A 1
H26B H 0.360462 0.095497 0.961019 0.098 Uiso 0.7848(11) 1 calc R U P A 1
H26C H 0.345308 0.191096 0.893915 0.098 Uiso 0.7848(11) 1 calc R U P A 1
C27 C 0.9978(3) 0.2433(3) 0.7107(3) 0.0349(8) Uani 0.7848(11) 1 d D . P A 1
C28 C 0.9828(4) 0.1290(2) 0.6601(3) 0.0448(9) Uani 0.7848(11) 1 d D . P A 1
H28A H 0.954898 0.132573 0.594154 0.067 Uiso 0.7848(11) 1 calc R U P A 1
H28B H 0.928707 0.083393 0.690136 0.067 Uiso 0.7848(11) 1 calc R U P A 1
H28C H 1.055014 0.097662 0.663353 0.067 Uiso 0.7848(11) 1 calc R U P A 1
C29 C 1.0412(4) 0.2366(4) 0.8147(2) 0.0564(8) Uani 0.7848(11) 1 d D . P A 1
H29A H 1.113856 0.206048 0.817960 0.085 Uiso 0.7848(11) 1 calc R U P A 1
H29B H 0.987337 0.189879 0.843954 0.085 Uiso 0.7848(11) 1 calc R U P A 1
H29C H 1.049848 0.309711 0.847936 0.085 Uiso 0.7848(11) 1 calc R U P A 1
C30 C 1.0880(3) 0.3091(2) 0.6645(3) 0.0512(7) Uani 0.7848(11) 1 d D . P A 1
H30A H 1.107377 0.379936 0.700737 0.077 Uiso 0.7848(11) 1 calc R U P A 1
H30B H 1.059083 0.320093 0.600189 0.077 Uiso 0.7848(11) 1 calc R U P A 1
H30C H 1.154970 0.269376 0.662975 0.077 Uiso 0.7848(11) 1 calc R U P A 1
C31 C 0.8600(3) 0.8608(3) 0.8615(4) 0.0353(9) Uani 0.7848(11) 1 d D . P A 1
C32 C 0.9046(3) 0.8441(5) 0.9625(3) 0.0479(10) Uani 0.7848(11) 1 d D . P A 1
H32A H 0.947196 0.780105 0.961976 0.072 Uiso 0.7848(11) 1 calc R U P A 1
H32B H 0.841403 0.833146 1.000197 0.072 Uiso 0.7848(11) 1 calc R U P A 1
H32C H 0.953512 0.908516 0.989716 0.072 Uiso 0.7848(11) 1 calc R U P A 1
C33 C 0.9616(2) 0.8783(4) 0.8049(2) 0.0455(9) Uani 0.7848(11) 1 d D . P A 1
H33A H 0.935287 0.880773 0.738492 0.068 Uiso 0.7848(11) 1 calc R U P A 1
H33B H 1.008852 0.818170 0.811421 0.068 Uiso 0.7848(11) 1 calc R U P A 1
H33C H 1.005198 0.947107 0.828736 0.068 Uiso 0.7848(11) 1 calc R U P A 1
C34 C 0.7971(6) 0.9629(5) 0.8626(5) 0.0471(11) Uani 0.7848(11) 1 d D . P A 1
H34A H 0.766282 0.972557 0.798520 0.071 Uiso 0.7848(11) 1 calc R U P A 1
H34B H 0.848876 1.026420 0.887186 0.071 Uiso 0.7848(11) 1 calc R U P A 1
H34C H 0.735862 0.955265 0.902701 0.071 Uiso 0.7848(11) 1 calc R U P A 1
C35 C 0.47256(16) 0.65144(14) 0.78453(13) 0.0295(4) Uani 0.7848(11) 1 d D . P A
1
C36 C 0.4232(3) 0.6365(3) 0.8660(3) 0.0367(10) Uani 0.7848(11) 1 d D . P A 1
H36 H 0.469485 0.633543 0.922929 0.044 Uiso 0.7848(11) 1 calc R U P A 1
C37 C 0.30644(17) 0.62560(18) 0.86663(14) 0.0356(5) Uani 0.7848(11) 1 d D . P A
1
C38 C 0.2402(3) 0.63056(19) 0.78151(15) 0.0355(5) Uani 0.7848(11) 1 d D . P A 1
H38 H 0.160798 0.623588 0.780670 0.043 Uiso 0.7848(11) 1 calc R U P A 1
C39 C 0.28802(15) 0.64545(15) 0.69820(12) 0.0324(4) Uani 0.7848(11) 1 d D . P A
1
C40 C 0.40452(15) 0.65437(14) 0.70102(12) 0.0322(4) Uani 0.7848(11) 1 d D . P A
1
H40 H 0.438405 0.662654 0.644561 0.039 Uiso 0.7848(11) 1 calc R U P A 1
C41 C 0.2542(7) 0.5985(5) 0.9566(5) 0.0423(12) Uani 0.510(3) 1 d D U P B 5
C42 C 0.2904(4) 0.4914(4) 0.9891(3) 0.0680(12) Uani 0.510(3) 1 d D U P B 5
H42A H 0.372495 0.495334 0.998197 0.102 Uiso 0.510(3) 1 calc R U P B 5
H42B H 0.262086 0.431577 0.941538 0.102 Uiso 0.510(3) 1 calc R U P B 5
H42C H 0.259889 0.478555 1.048590 0.102 Uiso 0.510(3) 1 calc R U P B 5
C43 C 0.2990(7) 0.6854(6) 1.0369(5) 0.068(2) Uani 0.510(3) 1 d D U P B 5
H43A H 0.258335 0.674003 1.091891 0.102 Uiso 0.510(3) 1 calc R U P B 5
H43B H 0.288076 0.757760 1.016947 0.081 Uiso 0.510(3) 1 calc R U P B 5
H43C H 0.379128 0.679791 1.053306 0.102 Uiso 0.510(3) 1 calc R U P B 5
C44 C 0.1255(6) 0.5907(6) 0.9467(7) 0.0531(16) Uani 0.510(3) 1 d D U P B 5
H44A H 0.100115 0.658320 0.925135 0.080 Uiso 0.510(3) 1 calc R U P B 5
H44B H 0.098373 0.579421 1.007757 0.080 Uiso 0.510(3) 1 calc R U P B 5
H44C H 0.095873 0.529420 0.901023 0.080 Uiso 0.510(3) 1 calc R U P B 5
C41D C 0.2555(11) 0.6245(9) 0.9597(10) 0.0423(12) Uani 0.274(3) 1 d D U P C 6
C42D C 0.3293(8) 0.5728(10) 1.0318(6) 0.078(2) Uani 0.274(3) 1 d D U P C 6
H42G H 0.350005 0.503319 1.003717 0.117 Uiso 0.274(3) 1 calc R U P C 6
H42H H 0.288119 0.560003 1.086197 0.117 Uiso 0.274(3) 1 calc R U P C 6
H42I H 0.397277 0.621530 1.051940 0.117 Uiso 0.274(3) 1 calc R U P C 6
C43D C 0.2429(11) 0.7413(8) 1.0022(9) 0.069(3) Uani 0.274(3) 1 d D U P C 6
H43G H 0.317209 0.781437 1.016207 0.104 Uiso 0.274(3) 1 calc R U P C 6
H43H H 0.206351 0.737939 1.060243 0.083 Uiso 0.274(3) 1 calc R U P C 6
H43I H 0.197179 0.778514 0.957160 0.104 Uiso 0.274(3) 1 calc R U P C 6
C44D C 0.1404(11) 0.5586(12) 0.9454(15) 0.072(4) Uani 0.274(3) 1 d D U P C 6
H44G H 0.108592 0.557271 1.005683 0.108 Uiso 0.274(3) 1 calc R U P C 6
H44H H 0.148897 0.484046 0.920190 0.108 Uiso 0.274(3) 1 calc R U P C 6
H44I H 0.090230 0.592417 0.901052 0.108 Uiso 0.274(3) 1 calc R U P C 6
C45 C 0.2162(2) 0.6527(2) 0.60457(19) 0.0382(7) Uani 0.7848(11) 1 d D . P A 1
C46 C 0.2397(3) 0.7647(3) 0.5711(2) 0.0512(8) Uani 0.7848(11) 1 d D . P A 1
H46A H 0.320520 0.780054 0.568421 0.077 Uiso 0.7848(11) 1 calc R U P A 1
H46B H 0.213247 0.819591 0.614914 0.077 Uiso 0.7848(11) 1 calc R U P A 1
H46C H 0.200327 0.766578 0.508448 0.077 Uiso 0.7848(11) 1 calc R U P A 1
C47 C 0.0893(3) 0.6348(5) 0.6130(4) 0.0604(13) Uani 0.7848(11) 1 d D . P A 1
H47A H 0.047736 0.640837 0.551961 0.091 Uiso 0.7848(11) 1 calc R U P A 1
H47B H 0.068193 0.689945 0.659525 0.091 Uiso 0.7848(11) 1 calc R U P A 1
H47C H 0.071290 0.562189 0.633008 0.091 Uiso 0.7848(11) 1 calc R U P A 1
C48 C 0.2464(2) 0.56690(19) 0.53102(15) 0.0541(6) Uani 0.7848(11) 1 d D . P A 1
H48A H 0.200558 0.571035 0.471563 0.081 Uiso 0.7848(11) 1 calc R U P A 1
H48B H 0.232226 0.494462 0.552510 0.081 Uiso 0.7848(11) 1 calc R U P A 1
H48C H 0.325986 0.580024 0.521709 0.081 Uiso 0.7848(11) 1 calc R U P A 1
Al1B Al 0.6313(4) 0.3224(3) 0.6913(3) 0.0542(11) Uani 0.1648(10) 1 d D . P D 2
N1B N 0.5942(15) 0.4616(14) 0.742(3) 0.0302(7) Uani 0.1648(10) 1 d D U P D 2
C1B C 0.6689(13) 0.5572(12) 0.761(2) 0.027(2) Uani 0.1648(10) 1 d D U P D 2
C2B C 0.7787(9) 0.5740(8) 0.7335(8) 0.024(2) Uani 0.1648(10) 1 d D U P D 2
C3B C 0.8374(12) 0.6717(10) 0.7642(9) 0.026(3) Uani 0.1648(10) 1 d D U P D 2
H3B H 0.912020 0.683064 0.748129 0.031 Uiso 0.1648(10) 1 calc R U P D 2
C4B C 0.7958(16) 0.7566(19) 0.818(3) 0.031(3) Uani 0.1648(10) 1 d D U P D 2
C5B C 0.6861(10) 0.7391(10) 0.8401(10) 0.026(3) Uani 0.1648(10) 1 d D U P D 2
H5B H 0.654362 0.795007 0.875371 0.031 Uiso 0.1648(10) 1 calc R U P D 2
C6B C 0.6219(7) 0.6411(8) 0.8117(8) 0.027(2) Uani 0.1648(10) 1 d D U P D 2
C7B C 0.5126(6) 0.5954(6) 0.8299(6) 0.0328(15) Uani 0.1648(10) 1 d D U P D 2
C8B C 0.4315(11) 0.6345(12) 0.8855(13) 0.026(3) Uani 0.1648(10) 1 d D U P D 2
H8B H 0.441211 0.706972 0.914446 0.031 Uiso 0.1648(10) 1 calc R U P D 2
C9B C 0.3374(7) 0.5664(7) 0.8977(6) 0.0342(17) Uani 0.1648(10) 1 d D U P D 2
C10B C 0.3245(7) 0.4608(6) 0.8517(6) 0.0328(18) Uani 0.1648(10) 1 d D U P D 2
H10B H 0.259849 0.414249 0.859797 0.039 Uiso 0.1648(10) 1 calc R U P D 2
C11B C 0.4016(6) 0.4218(6) 0.7956(6) 0.0336(16) Uani 0.1648(10) 1 d D U P D 2
C12B C 0.4981(6) 0.4900(5) 0.7843(5) 0.0298(15) Uani 0.1648(10) 1 d D U P D 2
C13B C 0.8237(7) 0.4831(6) 0.6769(5) 0.0331(17) Uani 0.1648(10) 1 d D U P D 2
C14B C 0.7946(7) 0.4644(6) 0.5794(5) 0.0373(17) Uani 0.1648(10) 1 d D U P D 2
H14B H 0.748200 0.511558 0.548451 0.045 Uiso 0.1648(10) 1 calc R U P D 2
C15B C 0.8329(7) 0.3783(6) 0.5281(5) 0.0395(17) Uani 0.1648(10) 1 d D U P D 2
C16B C 0.9008(7) 0.3112(7) 0.5760(5) 0.0371(17) Uani 0.1648(10) 1 d D U P D 2
H16B H 0.929392 0.253231 0.540760 0.044 Uiso 0.1648(10) 1 calc R U P D 2
C17B C 0.9294(8) 0.3245(8) 0.6739(6) 0.0393(19) Uani 0.1648(10) 1 d D U P D 2
C18B C 0.892(3) 0.414(2) 0.7217(11) 0.035(3) Uani 0.1648(10) 1 d D U P D 2
H18B H 0.912617 0.427959 0.787330 0.042 Uiso 0.1648(10) 1 calc R U P D 2
C19B C 0.8092(11) 0.3593(10) 0.4203(6) 0.053(3) Uani 0.1648(10) 1 d D U P D 2
C20B C 0.7242(10) 0.4307(9) 0.3824(7) 0.067(3) Uani 0.1648(10) 1 d D U P D 2
H20D H 0.659287 0.426552 0.418868 0.101 Uiso 0.1648(10) 1 calc R U P D 2
H20E H 0.700098 0.406097 0.316436 0.101 Uiso 0.1648(10) 1 calc R U P D 2
H20F H 0.757895 0.506072 0.387283 0.101 Uiso 0.1648(10) 1 calc R U P D 2
C21B C 0.9180(16) 0.381(2) 0.3743(15) 0.056(4) Uani 0.1648(10) 1 d D U P D 2
H21D H 0.910435 0.341869 0.311469 0.084 Uiso 0.1648(10) 1 calc R U P D 2
H21E H 0.980508 0.355657 0.412790 0.084 Uiso 0.1648(10) 1 calc R U P D 2
H21F H 0.932511 0.459187 0.369294 0.084 Uiso 0.1648(10) 1 calc R U P D 2
C22B C 0.7673(19) 0.2393(11) 0.3921(10) 0.071(5) Uani 0.1648(10) 1 d D U P D 2
H22D H 0.803065 0.193689 0.436360 0.106 Uiso 0.1648(10) 1 calc R U P D 2
H22E H 0.786321 0.218266 0.328574 0.106 Uiso 0.1648(10) 1 calc R U P D 2
H22F H 0.685699 0.229497 0.393222 0.106 Uiso 0.1648(10) 1 calc R U P D 2
C23B C 1.0092(11) 0.2497(12) 0.7203(11) 0.050(4) Uani 0.1648(10) 1 d D U P D 2
C24B C 0.990(2) 0.1339(13) 0.678(2) 0.078(6) Uani 0.1648(10) 1 d D U P D 2
H24D H 0.913871 0.104208 0.686303 0.117 Uiso 0.1648(10) 1 calc R U P D 2
H24E H 1.044597 0.090475 0.708291 0.117 Uiso 0.1648(10) 1 calc R U P D 2
H24F H 0.998894 0.131364 0.610326 0.117 Uiso 0.1648(10) 1 calc R U P D 2
C25B C 1.1310(10) 0.2910(13) 0.7108(12) 0.076(4) Uani 0.1648(10) 1 d D U P D 2
H25D H 1.147599 0.274662 0.645826 0.115 Uiso 0.1648(10) 1 calc R U P D 2
H25E H 1.181547 0.255022 0.753082 0.115 Uiso 0.1648(10) 1 calc R U P D 2
H25F H 1.141749 0.369884 0.727322 0.115 Uiso 0.1648(10) 1 calc R U P D 2
C26B C 0.9901(14) 0.2485(18) 0.8256(10) 0.082(5) Uani 0.1648(10) 1 d D U P D 2
H26D H 1.029974 0.190834 0.852589 0.123 Uiso 0.1648(10) 1 calc R U P D 2
H26E H 0.909672 0.234839 0.831402 0.123 Uiso 0.1648(10) 1 calc R U P D 2
H26F H 1.018527 0.318976 0.859235 0.123 Uiso 0.1648(10) 1 calc R U P D 2
C27B C 0.8652(15) 0.8598(14) 0.8607(17) 0.041(4) Uani 0.1648(10) 1 d D U P D 2
C28B C 0.9787(15) 0.876(2) 0.8235(15) 0.0479(10) Uani 0.1648(10) 1 d D U P D 2
H28D H 1.027158 0.822487 0.847624 0.072 Uiso 0.1648(10) 1 calc R U P D 2
H28E H 1.013154 0.949468 0.844179 0.072 Uiso 0.1648(10) 1 calc R U P D 2
H28F H 0.969239 0.865675 0.754733 0.072 Uiso 0.1648(10) 1 calc R U P D 2
C29B C 0.882(2) 0.851(2) 0.9680(17) 0.0455(9) Uani 0.1648(10) 1 d D U P D 2
H29D H 0.917569 0.784219 0.979910 0.068 Uiso 0.1648(10) 1 calc R U P D 2
H29E H 0.809386 0.848567 0.993477 0.068 Uiso 0.1648(10) 1 calc R U P D 2
H29F H 0.930617 0.914117 0.998327 0.068 Uiso 0.1648(10) 1 calc R U P D 2
C30B C 0.805(3) 0.963(2) 0.846(2) 0.0471(11) Uani 0.1648(10) 1 d D U P D 2
H30D H 0.771472 0.959026 0.780617 0.071 Uiso 0.1648(10) 1 calc R U P D 2
H30E H 0.858392 1.027114 0.859702 0.071 Uiso 0.1648(10) 1 calc R U P D 2
H30F H 0.745145 0.966849 0.888060 0.071 Uiso 0.1648(10) 1 calc R U P D 2
C31B C 0.2493(11) 0.6018(12) 0.9634(10) 0.045(4) Uani 0.1648(10) 1 d D U P D 2
C32B C 0.2248(16) 0.5114(13) 1.0285(11) 0.100(4) Uani 0.1648(10) 1 d D U P D 2
H32D H 0.161139 0.461457 0.999413 0.150 Uiso 0.1648(10) 1 calc R U P D 2
H32E H 0.206651 0.544305 1.089098 0.150 Uiso 0.1648(10) 1 calc R U P D 2
H32F H 0.291043 0.471214 1.038364 0.150 Uiso 0.1648(10) 1 calc R U P D 2
C33B C 0.1349(12) 0.6065(18) 0.9057(12) 0.086(5) Uani 0.1648(10) 1 d D U P D 2
H33D H 0.144148 0.655007 0.855939 0.130 Uiso 0.1648(10) 1 calc R U P D 2
H33E H 0.081294 0.634188 0.947117 0.130 Uiso 0.1648(10) 1 calc R U P D 2
H33F H 0.106718 0.533348 0.877563 0.130 Uiso 0.1648(10) 1 calc R U P D 2
C34B C 0.2797(19) 0.7121(13) 1.0187(14) 0.051(5) Uani 0.1648(10) 1 d D U P D 2
H34D H 0.255617 0.769482 0.980584 0.077 Uiso 0.1648(10) 1 calc R U P D 2
H34E H 0.361109 0.723189 1.034950 0.077 Uiso 0.1648(10) 1 calc R U P D 2
H34F H 0.241996 0.714772 1.076408 0.077 Uiso 0.1648(10) 1 calc R U P D 2
C35B C 0.3878(7) 0.3094(6) 0.7463(5) 0.0350(18) Uani 0.1648(10) 1 d D U P D 2
C36B C 0.3864(8) 0.2214(6) 0.8006(8) 0.0376(19) Uani 0.1648(10) 1 d D U P D 2
H36B H 0.392712 0.234894 0.867082 0.045 Uiso 0.1648(10) 1 calc R U P D 2
C37B C 0.3758(10) 0.1138(7) 0.7602(7) 0.041(2) Uani 0.1648(10) 1 d D U P D 2
C38B C 0.366(3) 0.0954(11) 0.6622(9) 0.035(3) Uani 0.1648(10) 1 d D U P D 2
H38B H 0.359524 0.022807 0.633749 0.042 Uiso 0.1648(10) 1 calc R U P D 2
C39B C 0.3652(9) 0.1809(7) 0.6057(6) 0.037(2) Uani 0.1648(10) 1 d D U P D 2
C40B C 0.3789(7) 0.2879(6) 0.6491(5) 0.0341(17) Uani 0.1648(10) 1 d D U P D 2
H40B H 0.382051 0.347049 0.611120 0.041 Uiso 0.1648(10) 1 calc R U P D 2
C41B C 0.3684(13) 0.0201(10) 0.8232(9) 0.050(4) Uani 0.1648(10) 1 d D U P D 2
C42B C 0.4109(13) 0.0540(11) 0.9256(8) 0.073(3) Uani 0.1648(10) 1 d D U P D 2
H42D H 0.360747 0.103591 0.953008 0.109 Uiso 0.1648(10) 1 calc R U P D 2
H42E H 0.486717 0.091021 0.929327 0.109 Uiso 0.1648(10) 1 calc R U P D 2
H42F H 0.412504 -0.010603 0.960445 0.109 Uiso 0.1648(10) 1 calc R U P D 2
C43B C 0.4405(13) -0.0683(12) 0.7867(10) 0.061(3) Uani 0.1648(10) 1 d D U P D 2
H43D H 0.417929 -0.088860 0.719806 0.091 Uiso 0.1648(10) 1 calc R U P D 2
H43E H 0.429782 -0.132323 0.821754 0.073 Uiso 0.1648(10) 1 calc R U P D 2
H43F H 0.519786 -0.040060 0.795449 0.091 Uiso 0.1648(10) 1 calc R U P D 2
C44B C 0.2467(13) -0.0285(18) 0.8172(15) 0.065(4) Uani 0.1648(10) 1 d D U P D 2
H44D H 0.198713 0.029010 0.833432 0.098 Uiso 0.1648(10) 1 calc R U P D 2
H44E H 0.240264 -0.084485 0.861186 0.098 Uiso 0.1648(10) 1 calc R U P D 2
H44F H 0.222880 -0.061166 0.753119 0.098 Uiso 0.1648(10) 1 calc R U P D 2
C45B C 0.3464(15) 0.1622(13) 0.4981(8) 0.060(4) Uani 0.1648(10) 1 d D U P D 2
C46B C 0.4102(17) 0.0718(13) 0.4582(14) 0.105(5) Uani 0.1648(10) 1 d D U P D 2
H46D H 0.397510 0.065271 0.389501 0.157 Uiso 0.1648(10) 1 calc R U P D 2
H46E H 0.383918 0.003053 0.481584 0.157 Uiso 0.1648(10) 1 calc R U P D 2
H46F H 0.490513 0.088543 0.477813 0.157 Uiso 0.1648(10) 1 calc R U P D 2
C47B C 0.3809(18) 0.2613(12) 0.4453(11) 0.100(5) Uani 0.1648(10) 1 d D U P D 2
H47D H 0.459958 0.286006 0.464223 0.150 Uiso 0.1648(10) 1 calc R U P D 2
H47E H 0.334337 0.320209 0.460797 0.150 Uiso 0.1648(10) 1 calc R U P D 2
H47F H 0.370236 0.240461 0.377490 0.150 Uiso 0.1648(10) 1 calc R U P D 2
C48B C 0.2221(14) 0.1267(16) 0.4790(16) 0.096(5) Uani 0.1648(10) 1 d D U P D 2
H48D H 0.183257 0.154321 0.531835 0.144 Uiso 0.1648(10) 1 calc R U P D 2
H48E H 0.210574 0.047031 0.471285 0.144 Uiso 0.1648(10) 1 calc R U P D 2
H48F H 0.191944 0.155748 0.421411 0.144 Uiso 0.1648(10) 1 calc R U P D 2
Al1C Al 0.5504(13) 0.6056(10) 0.7684(9) 0.061(4) Uani 0.0504(10) 1 d D . P E 3
N1C N 0.583(3) 0.4582(11) 0.740(6) 0.0302(7) Uani 0.0504(10) 1 d D U P E 3
C1C C 0.5207(12) 0.3603(11) 0.7529(18) 0.033(2) Uani 0.0504(10) 1 d D U P E 3
C2C C 0.4085(13) 0.3448(12) 0.7766(17) 0.033(3) Uani 0.0504(10) 1 d D U P E 3
C3C C 0.3706(19) 0.2433(14) 0.797(3) 0.036(3) Uani 0.0504(10) 1 d D U P E 3
H3C H 0.298175 0.234782 0.818387 0.044 Uiso 0.0504(10) 1 calc R U P E 3
C4C C 0.4300(17) 0.1501(14) 0.7891(19) 0.040(3) Uani 0.0504(10) 1 d D U P E 3
C5C C 0.536(3) 0.1662(17) 0.758(5) 0.035(4) Uani 0.0504(10) 1 d D U P E 3
H5C H 0.579580 0.105984 0.750735 0.042 Uiso 0.0504(10) 1 calc R U P E 3
C6C C 0.5800(13) 0.2681(11) 0.7379(19) 0.033(3) Uani 0.0504(10) 1 d D U P E 3
C7C C 0.6926(13) 0.3118(13) 0.726(2) 0.031(3) Uani 0.0504(10) 1 d D U P E 3
C8C C 0.7903(16) 0.2600(16) 0.712(3) 0.031(3) Uani 0.0504(10) 1 d D U P E 3
H8C H 0.789627 0.183204 0.711454 0.037 Uiso 0.0504(10) 1 calc R U P E 3
C9C C 0.8878(17) 0.3234(16) 0.700(4) 0.033(3) Uani 0.0504(10) 1 d D U P E 3
C10C C 0.8830(16) 0.4364(15) 0.702(3) 0.032(4) Uani 0.0504(10) 1 d D U P E 3
H10C H 0.950819 0.480237 0.697854 0.038 Uiso 0.0504(10) 1 calc R U P E 3
C11C C 0.7863(14) 0.4882(12) 0.709(2) 0.033(3) Uani 0.0504(10) 1 d D U P E 3
C12C C 0.6865(17) 0.4223(12) 0.714(3) 0.031(3) Uani 0.0504(10) 1 d D U P E 3
C13C C 0.3437(18) 0.4432(15) 0.7835(12) 0.040(3) Uani 0.0504(10) 1 d D U P E 3
C14C C 0.325(3) 0.492(2) 0.8720(12) 0.042(4) Uani 0.0504(10) 1 d D U P E 3
H14C H 0.352573 0.460842 0.926924 0.051 Uiso 0.0504(10) 1 calc R U P E 3
C15C C 0.267(2) 0.5835(19) 0.8809(12) 0.044(4) Uani 0.0504(10) 1 d D U P E 3
C16C C 0.246(5) 0.637(3) 0.8001(13) 0.043(4) Uani 0.0504(10) 1 d D U P E 3
H16C H 0.229188 0.710580 0.806522 0.052 Uiso 0.0504(10) 1 calc R U P E 3
C17C C 0.249(2) 0.5850(18) 0.7096(11) 0.044(4) Uani 0.0504(10) 1 d D U P E 3
C18C C 0.305(2) 0.4909(17) 0.7040(12) 0.045(4) Uani 0.0504(10) 1 d D U P E 3
H18C H 0.316646 0.458171 0.643891 0.054 Uiso 0.0504(10) 1 calc R U P E 3
C19C C 0.226(2) 0.6222(18) 0.9748(13) 0.045(5) Uani 0.0504(10) 1 d D U P E 3
C20C C 0.187(3) 0.735(2) 0.971(2) 0.057(6) Uani 0.0504(10) 1 d D U P E 3
H20R H 0.136944 0.737093 0.913541 0.085 Uiso 0.0504(10) 1 calc R U P E 3
H20S H 0.251945 0.788218 0.971862 0.085 Uiso 0.0504(10) 1 calc R U P E 3
H20T H 0.146320 0.752156 1.025872 0.085 Uiso 0.0504(10) 1 calc R U P E 3
C21C C 0.317(3) 0.625(4) 1.0576(18) 0.056(7) Uani 0.0504(10) 1 d D U P E 3
H21R H 0.326025 0.550670 1.073332 0.084 Uiso 0.0504(10) 1 calc R U P E 3
H21S H 0.294026 0.667833 1.112089 0.084 Uiso 0.0504(10) 1 calc R U P E 3
H21T H 0.387688 0.658417 1.040362 0.084 Uiso 0.0504(10) 1 calc R U P E 3
C22C C 0.129(3) 0.543(3) 0.998(2) 0.059(6) Uani 0.0504(10) 1 d D U P E 3
H22R H 0.057431 0.573532 0.983904 0.088 Uiso 0.0504(10) 1 calc R U P E 3
H22S H 0.138813 0.530838 1.064644 0.088 Uiso 0.0504(10) 1 calc R U P E 3
H22T H 0.128666 0.473162 0.959792 0.088 Uiso 0.0504(10) 1 calc R U P E 3
C23C C 0.203(2) 0.6319(18) 0.6197(14) 0.056(5) Uani 0.0504(10) 1 d D U P E 3
C24C C 0.133(3) 0.725(2) 0.634(2) 0.071(7) Uani 0.0504(10) 1 d D U P E 3
H24R H 0.061730 0.709866 0.594675 0.106 Uiso 0.0504(10) 1 calc R U P E 3
H24S H 0.173130 0.791751 0.616798 0.106 Uiso 0.0504(10) 1 calc R U P E 3
H24T H 0.119104 0.735156 0.700264 0.106 Uiso 0.0504(10) 1 calc R U P E 3
C25C C 0.302(3) 0.669(3) 0.567(2) 0.078(7) Uani 0.0504(10) 1 d D U P E 3
H25R H 0.372675 0.657821 0.603549 0.116 Uiso 0.0504(10) 1 calc R U P E 3
H25S H 0.300648 0.746987 0.558774 0.116 Uiso 0.0504(10) 1 calc R U P E 3
H25T H 0.296891 0.627625 0.505652 0.116 Uiso 0.0504(10) 1 calc R U P E 3
C26C C 0.127(3) 0.540(2) 0.558(2) 0.083(8) Uani 0.0504(10) 1 d D U P E 3
H26R H 0.128628 0.472257 0.587963 0.124 Uiso 0.0504(10) 1 calc R U P E 3
H26S H 0.154284 0.530261 0.495848 0.124 Uiso 0.0504(10) 1 calc R U P E 3
H26T H 0.049905 0.560827 0.551022 0.124 Uiso 0.0504(10) 1 calc R U P E 3
C27C C 0.404(2) 0.0471(15) 0.8366(17) 0.057(5) Uani 0.0504(10) 1 d D U P E 3
C28C C 0.328(3) 0.060(3) 0.915(2) 0.071(6) Uani 0.0504(10) 1 d D U P E 3
H28R H 0.372882 0.067997 0.975615 0.107 Uiso 0.0504(10) 1 calc R U P E 3
H28S H 0.273323 -0.003716 0.910809 0.107 Uiso 0.0504(10) 1 calc R U P E 3
H28T H 0.287817 0.125497 0.907628 0.107 Uiso 0.0504(10) 1 calc R U P E 3
C29C C 0.518(2) 0.015(3) 0.881(3) 0.072(6) Uani 0.0504(10) 1 d D U P E 3
H29R H 0.505998 -0.024560 0.935849 0.108 Uiso 0.0504(10) 1 calc R U P E 3
H29S H 0.568923 0.080854 0.900079 0.108 Uiso 0.0504(10) 1 calc R U P E 3
H29T H 0.551602 -0.031565 0.834519 0.108 Uiso 0.0504(10) 1 calc R U P E 3
C30C C 0.352(4) -0.051(2) 0.769(2) 0.082(7) Uani 0.0504(10) 1 d D U P E 3
H30R H 0.367070 -0.038527 0.704705 0.123 Uiso 0.0504(10) 1 calc R U P E 3
H30S H 0.270776 -0.059934 0.772500 0.123 Uiso 0.0504(10) 1 calc R U P E 3
H30T H 0.385017 -0.116827 0.786866 0.123 Uiso 0.0504(10) 1 calc R U P E 3
C31C C 1.0003(17) 0.271(2) 0.704(2) 0.042(5) Uani 0.0504(10) 1 d D U P E 3
C32C C 1.090(2) 0.353(3) 0.673(3) 0.043(6) Uani 0.0504(10) 1 d D U P E 3
H32R H 1.116343 0.408004 0.724884 0.065 Uiso 0.0504(10) 1 calc R U P E 3
H32S H 1.057813 0.388717 0.619334 0.065 Uiso 0.0504(10) 1 calc R U P E 3
H32T H 1.153551 0.314521 0.653584 0.065 Uiso 0.0504(10) 1 calc R U P E 3
C33C C 0.993(3) 0.170(2) 0.632(3) 0.052(6) Uani 0.0504(10) 1 d D U P E 3
H33R H 1.061568 0.133305 0.641043 0.078 Uiso 0.0504(10) 1 calc R U P E 3
H33S H 0.984805 0.192925 0.568071 0.078 Uiso 0.0504(10) 1 calc R U P E 3
H33T H 0.928025 0.120524 0.641130 0.078 Uiso 0.0504(10) 1 calc R U P E 3
C34C C 1.039(5) 0.236(5) 0.800(3) 0.0564(8) Uani 0.0504(10) 1 d D U P E 3
H34R H 1.030879 0.295009 0.848309 0.085 Uiso 0.0504(10) 1 calc R U P E 3
H34S H 1.117635 0.221265 0.801534 0.085 Uiso 0.0504(10) 1 calc R U P E 3
H34T H 0.992725 0.170745 0.811100 0.085 Uiso 0.0504(10) 1 calc R U P E 3
C35C C 0.782(2) 0.6083(11) 0.7066(15) 0.040(4) Uani 0.0504(10) 1 d D U P E 3
C36C C 0.723(2) 0.6520(13) 0.6332(14) 0.042(4) Uani 0.0504(10) 1 d D U P E 3
H36C H 0.687004 0.604559 0.581859 0.050 Uiso 0.0504(10) 1 calc R U P E 3
C37C C 0.716(2) 0.7648(14) 0.6329(13) 0.048(4) Uani 0.0504(10) 1 d D U P E 3
C38C C 0.762(2) 0.8315(14) 0.7135(14) 0.042(4) Uani 0.0504(10) 1 d D U P E 3
H38C H 0.758922 0.907975 0.714549 0.050 Uiso 0.0504(10) 1 calc R U P E 3
C39C C 0.811(3) 0.7884(17) 0.7922(15) 0.043(4) Uani 0.0504(10) 1 d D U P E 3
C40C C 0.829(8) 0.679(2) 0.784(4) 0.040(4) Uani 0.0504(10) 1 d D U P E 3
H40C H 0.874961 0.650731 0.832205 0.047 Uiso 0.0504(10) 1 calc R U P E 3
C41C C 0.6606(19) 0.7980(19) 0.5398(13) 0.067(6) Uani 0.0504(10) 1 d D U P E 3
C42C C 0.685(3) 0.919(2) 0.530(2) 0.076(7) Uani 0.0504(10) 1 d D U P E 3
H42R H 0.669344 0.960363 0.588216 0.114 Uiso 0.0504(10) 1 calc R U P E 3
H42S H 0.636571 0.939131 0.477181 0.114 Uiso 0.0504(10) 1 calc R U P E 3
H42T H 0.763547 0.934154 0.520067 0.114 Uiso 0.0504(10) 1 calc R U P E 3
C43C C 0.5317(19) 0.776(3) 0.535(2) 0.080(7) Uani 0.0504(10) 1 d D U P E 3
H43R H 0.507993 0.705112 0.500071 0.120 Uiso 0.0504(10) 1 calc R U P E 3
H43S H 0.496476 0.833090 0.502836 0.096 Uiso 0.0504(10) 1 calc R U P E 3
H43T H 0.508991 0.776020 0.598683 0.120 Uiso 0.0504(10) 1 calc R U P E 3
C44C C 0.700(3) 0.732(3) 0.4557(15) 0.091(7) Uani 0.0504(10) 1 d D U P E 3
H44R H 0.692703 0.772729 0.400341 0.136 Uiso 0.0504(10) 1 calc R U P E 3
H44S H 0.652920 0.662337 0.443032 0.136 Uiso 0.0504(10) 1 calc R U P E 3
H44T H 0.778119 0.717841 0.470073 0.136 Uiso 0.0504(10) 1 calc R U P E 3
C45C C 0.883(3) 0.853(3) 0.8759(18) 0.048(6) Uani 0.0504(10) 1 d D U P E 3
C46C C 0.807(4) 0.943(5) 0.861(4) 0.047(7) Uani 0.0504(10) 1 d D U P E 3
H46R H 0.814912 0.968890 0.799157 0.071 Uiso 0.0504(10) 1 calc R U P E 3
H46S H 0.728828 0.914539 0.864021 0.071 Uiso 0.0504(10) 1 calc R U P E 3
H46T H 0.827795 1.002929 0.909921 0.071 Uiso 0.0504(10) 1 calc R U P E 3
C47C C 1.003(3) 0.901(3) 0.866(3) 0.060(7) Uani 0.0504(10) 1 d D U P E 3
H47R H 1.054751 0.845143 0.875687 0.090 Uiso 0.0504(10) 1 calc R U P E 3
H47S H 1.006649 0.925689 0.803637 0.090 Uiso 0.0504(10) 1 calc R U P E 3
H47T H 1.023531 0.962795 0.913912 0.090 Uiso 0.0504(10) 1 calc R U P E 3
C48C C 0.870(4) 0.813(4) 0.971(2) 0.056(8) Uani 0.0504(10) 1 d D U P E 3
H48R H 0.919414 0.754652 0.981002 0.083 Uiso 0.0504(10) 1 calc R U P E 3
H48S H 0.891159 0.872975 1.020273 0.083 Uiso 0.0504(10) 1 calc R U P E 3
H48T H 0.792192 0.784585 0.974373 0.083 Uiso 0.0504(10) 1 calc R U P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.1764 0.1845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C12 104.1(3) . . ?
C1 N1 Al1 127.1(2) . . ?
C12 N1 Al1 127.4(2) . . ?
N1 C1 C6 112.26(19) . . ?
N1 C1 C2 128.6(2) . . ?
C6 C1 C2 119.15(18) . . ?
C3 C2 C1 118.18(18) . . ?
C3 C2 C13 123.85(19) . . ?
C1 C2 C13 117.9(2) . . ?
C2 C3 C4 123.82(19) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C27 120.1(3) . . ?
C3 C4 C27 122.3(2) . . ?
C6 C5 C4 120.6(5) . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 C7 133.7(3) . . ?
C1 C6 C7 105.40(18) . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 C6 132.9(3) . . ?
C12 C7 C6 106.8(2) . . ?
C9 C8 C7 120.1(5) . . ?
C8 C9 C10 118.3(3) . . ?
C8 C9 C31 119.5(4) . . ?
C10 C9 C31 122.0(3) . . ?
C11 C10 C9 123.1(3) . . ?
C10 C11 C12 117.5(2) . . ?
C10 C11 C35 122.8(2) . . ?
C12 C11 C35 119.6(2) . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 N1 127.7(2) . . ?
C7 C12 N1 111.4(3) . . ?
C18 C13 C14 118.8(2) . . ?
C18 C13 C2 120.1(2) . . ?
C14 C13 C2 120.99(16) . . ?
C15 C14 C13 121.60(16) . . ?
C16 C15 C14 118.0(3) . . ?
C16 C15 C19 123.2(3) . . ?
C14 C15 C19 118.8(2) . . ?
C15 C16 C17 122.0(5) . . ?
C18 C17 C16 118.1(3) . . ?
C18 C17 C23 119.7(3) . . ?
C16 C17 C23 122.2(3) . . ?
C13 C18 C17 121.5(4) . . ?
C20 C19 C21 108.6(2) . . ?
C20 C19 C15 110.2(2) . . ?
C21 C19 C15 112.2(3) . . ?
C20 C19 C22 109.6(2) . . ?
C21 C19 C22 107.5(2) . . ?
C15 C19 C22 108.8(2) . . ?
C24 C23 C25 109.2(3) . . ?
C24 C23 C17 113.8(2) . . ?
C25 C23 C17 108.1(2) . . ?
C24 C23 C26 106.9(3) . . ?
C25 C23 C26 109.8(3) . . ?
C17 C23 C26 109.0(2) . . ?
C4 C27 C28 112.7(3) . . ?
C4 C27 C30 112.0(2) . . ?
C28 C27 C30 107.2(3) . . ?
C4 C27 C29 107.5(3) . . ?
C28 C27 C29 109.0(3) . . ?
C30 C27 C29 108.3(3) . . ?
C34 C31 C32 109.1(3) . . ?
C34 C31 C33 108.6(3) . . ?
C32 C31 C33 107.8(3) . . ?
C34 C31 C9 112.7(3) . . ?
C32 C31 C9 107.6(3) . . ?
C33 C31 C9 110.8(3) . . ?
C36 C35 C40 119.1(2) . . ?
C36 C35 C11 120.0(2) . . ?
C40 C35 C11 120.77(18) . . ?
C35 C36 C37 121.4(3) . . ?
C36 C37 C38 118.0(3) . . ?
C39 C38 C37 121.6(3) . . ?
C40 C39 C38 118.13(18) . . ?
C40 C39 C45 119.74(18) . . ?
C38 C39 C45 122.1(2) . . ?
C35 C40 C39 121.62(17) . . ?
C42 C41 C44 107.9(5) . . ?
C42 C41 C43 105.2(5) . . ?
C44 C41 C43 108.8(6) . . ?
C42D C41D C44D 108.0(10) . . ?
C42D C41D C43D 106.7(8) . . ?
C44D C41D C43D 109.6(10) . . ?
C46 C45 C48 109.1(2) . . ?
C46 C45 C47 107.6(3) . . ?
C48 C45 C47 108.4(3) . . ?
C46 C45 C39 109.6(2) . . ?
C48 C45 C39 109.3(2) . . ?
C47 C45 C39 112.8(3) . . ?
C12B N1B C1B 103.2(7) . . ?
C12B N1B Al1B 129.9(9) . . ?
C1B N1B Al1B 125.9(8) . . ?
C6B C1B C2B 120.5(8) . . ?
C6B C1B N1B 112.2(7) . . ?
C2B C1B N1B 127.3(8) . . ?
C3B C2B C1B 116.7(8) . . ?
C3B C2B C13B 124.9(9) . . ?
C1B C2B C13B 118.4(8) . . ?
C2B C3B C4B 125.0(10) . . ?
C5B C4B C3B 116.8(10) . . ?
C5B C4B C27B 118.2(10) . . ?
C3B C4B C27B 124.7(11) . . ?
C4B C5B C6B 121.2(10) . . ?
C5B C6B C1B 119.7(8) . . ?
C5B C6B C7B 134.2(8) . . ?
C1B C6B C7B 105.8(7) . . ?
C12B C7B C8B 121.0(7) . . ?
C12B C7B C6B 106.3(6) . . ?
C8B C7B C6B 132.5(7) . . ?
C9B C8B C7B 119.5(10) . . ?
C8B C9B C10B 118.6(7) . . ?
C8B C9B C31B 122.0(8) . . ?
C10B C9B C31B 119.3(8) . . ?
C11B C10B C9B 122.7(7) . . ?
C10B C11B C12B 118.8(6) . . ?
C10B C11B C35B 122.8(6) . . ?
C12B C11B C35B 118.4(6) . . ?
C7B C12B C11B 119.3(6) . . ?
C7B C12B N1B 112.4(6) . . ?
C11B C12B N1B 127.8(7) . . ?
C18B C13B C14B 119.4(8) . . ?
C18B C13B C2B 119.8(8) . . ?
C14B C13B C2B 120.8(7) . . ?
C15B C14B C13B 120.7(7) . . ?
C14B C15B C16B 117.9(6) . . ?
C14B C15B C19B 122.2(7) . . ?
C16B C15B C19B 119.8(7) . . ?
C15B C16B C17B 123.6(7) . . ?
C18B C17B C16B 116.2(8) . . ?
C18B C17B C23B 123.3(9) . . ?
C16B C17B C23B 120.1(8) . . ?
C17B C18B C13B 122.1(11) . . ?
C20B C19B C21B 109.0(12) . . ?
C20B C19B C22B 109.6(10) . . ?
C21B C19B C22B 106.5(11) . . ?
C20B C19B C15B 112.1(8) . . ?
C21B C19B C15B 110.1(10) . . ?
C22B C19B C15B 109.5(9) . . ?
C24B C23B C25B 108.0(12) . . ?
C24B C23B C17B 112.9(12) . . ?
C25B C23B C17B 109.7(10) . . ?
C24B C23B C26B 106.9(12) . . ?
C25B C23B C26B 110.0(11) . . ?
C17B C23B C26B 109.2(10) . . ?
C28B C27B C4B 113.4(12) . . ?
C28B C27B C30B 107.8(13) . . ?
C4B C27B C30B 112.4(13) . . ?
C28B C27B C29B 109.2(12) . . ?
C4B C27B C29B 106.6(13) . . ?
C30B C27B C29B 107.2(13) . . ?
C34B C31B C32B 111.7(12) . . ?
C34B C31B C33B 107.4(11) . . ?
C32B C31B C33B 103.2(10) . . ?
C34B C31B C9B 114.6(11) . . ?
C32B C31B C9B 109.2(10) . . ?
C33B C31B C9B 110.1(10) . . ?
C40B C35B C36B 118.1(7) . . ?
C40B C35B C11B 123.6(7) . . ?
C36B C35B C11B 118.3(7) . . ?
C35B C36B C37B 122.0(9) . . ?
C36B C37B C38B 118.3(9) . . ?
C36B C37B C41B 119.8(9) . . ?
C38B C37B C41B 121.9(9) . . ?
C39B C38B C37B 121.5(11) . . ?
C38B C39B C40B 118.4(9) . . ?
C38B C39B C45B 122.2(10) . . ?
C40B C39B C45B 119.3(9) . . ?
C35B C40B C39B 121.7(7) . . ?
C42B C41B C44B 109.2(11) . . ?
C42B C41B C37B 113.5(10) . . ?
C44B C41B C37B 109.0(12) . . ?
C42B C41B C43B 107.6(10) . . ?
C44B C41B C43B 108.8(11) . . ?
C37B C41B C43B 108.6(11) . . ?
C46B C45B C48B 108.3(12) . . ?
C46B C45B C39B 112.9(13) . . ?
C48B C45B C39B 103.5(13) . . ?
C46B C45B C47B 104.9(11) . . ?
C48B C45B C47B 112.0(12) . . ?
C39B C45B C47B 115.3(12) . . ?
C1C N1C C12C 102.8(8) . . ?
C1C N1C Al1C 129.3(13) . . ?
C12C N1C Al1C 127.2(11) . . ?
N1C C1C C6C 113.0(8) . . ?
N1C C1C C2C 128.5(9) . . ?
C6C C1C C2C 118.4(9) . . ?
C3C C2C C1C 117.5(10) . . ?
C3C C2C C13C 125.1(11) . . ?
C1C C2C C13C 117.3(11) . . ?
C2C C3C C4C 125.4(12) . . ?
C5C C4C C3C 115.6(11) . . ?
C5C C4C C27C 117.1(13) . . ?
C3C C4C C27C 124.8(12) . . ?
C6C C5C C4C 121.7(12) . . ?
C5C C6C C1C 120.8(11) . . ?
C5C C6C C7C 132.5(14) . . ?
C1C C6C C7C 104.6(8) . . ?
C12C C7C C8C 121.9(11) . . ?
C12C C7C C6C 106.2(8) . . ?
C8C C7C C6C 131.2(11) . . ?
C9C C8C C7C 118.7(12) . . ?
C8C C9C C10C 117.8(11) . . ?
C8C C9C C31C 119.3(12) . . ?
C10C C9C C31C 122.0(12) . . ?
C11C C10C C9C 124.4(11) . . ?
C10C C11C C12C 117.2(10) . . ?
C10C C11C C35C 123.5(12) . . ?
C12C C11C C35C 119.2(11) . . ?
C7C C12C C11C 118.7(12) . . ?
C7C C12C N1C 111.5(11) . . ?
C11C C12C N1C 126.3(14) . . ?
C18C C13C C14C 118.4(10) . . ?
C18C C13C C2C 121.5(11) . . ?
C14C C13C C2C 120.0(11) . . ?
C15C C14C C13C 121.4(11) . . ?
C14C C15C C16C 116.8(11) . . ?
C14C C15C C19C 121.0(11) . . ?
C16C C15C C19C 122.1(11) . . ?
C15C C16C C17C 122.0(14) . . ?
C18C C17C C16C 116.4(11) . . ?
C18C C17C C23C 120.3(11) . . ?
C16C C17C C23C 123.2(11) . . ?
C13C C18C C17C 122.2(11) . . ?
C20C C19C C15C 110.4(11) . . ?
C20C C19C C21C 108.5(13) . . ?
C15C C19C C21C 112.7(13) . . ?
C20C C19C C22C 109.5(13) . . ?
C15C C19C C22C 110.3(12) . . ?
C21C C19C C22C 105.3(12) . . ?
C24C C23C C25C 108.3(13) . . ?
C24C C23C C17C 115.5(13) . . ?
C25C C23C C17C 108.5(12) . . ?
C24C C23C C26C 106.3(13) . . ?
C25C C23C C26C 109.8(13) . . ?
C17C C23C C26C 108.3(12) . . ?
C28C C27C C4C 114.3(12) . . ?
C28C C27C C30C 107.1(13) . . ?
C4C C27C C30C 114.3(13) . . ?
C28C C27C C29C 107.8(13) . . ?
C4C C27C C29C 106.5(12) . . ?
C30C C27C C29C 106.5(13) . . ?
C34C C31C C32C 110.1(14) . . ?
C34C C31C C33C 107.6(13) . . ?
C32C C31C C33C 105.7(12) . . ?
C34C C31C C9C 113.6(14) . . ?
C32C C31C C9C 108.4(12) . . ?
C33C C31C C9C 111.1(13) . . ?
C36C C35C C40C 118.3(10) . . ?
C36C C35C C11C 121.9(12) . . ?
C40C C35C C11C 119.5(12) . . ?
C35C C36C C37C 121.8(11) . . ?
C38C C37C C36C 117.5(11) . . ?
C38C C37C C41C 128.8(13) . . ?
C36C C37C C41C 113.6(13) . . ?
C39C C38C C37C 121.8(12) . . ?
C40C C39C C38C 117.9(13) . . ?
C40C C39C C45C 113(2) . . ?
C38C C39C C45C 126(2) . . ?
C39C C40C C35C 121.7(13) . . ?
C42C C41C C44C 109.7(13) . . ?
C42C C41C C37C 112.0(9) . . ?
C44C C41C C37C 110.8(9) . . ?
C42C C41C C43C 106.2(12) . . ?
C44C C41C C43C 107.7(13) . . ?
C37C C41C C43C 110.2(9) . . ?
C46C C45C C48C 109.4(15) . . ?
C46C C45C C39C 86(3) . . ?
C48C C45C C39C 116(3) . . ?
C46C C45C C47C 107.0(14) . . ?
C48C C45C C47C 112.5(14) . . ?
C39C C45C C47C 121(3) . . ?
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 N1 1.908(3) . ?
Al1 C13 3.015(3) . ?
Al1 C35 3.019(3) . ?
Al1 C14 3.178(3) . ?
Al1 C40 3.175(3) . ?
N1 C1 1.407(4) . ?
N1 C12 1.412(3) . ?
C1 C6 1.410(3) . ?
C1 C2 1.416(3) . ?
C2 C3 1.364(3) . ?
C2 C13 1.499(3) . ?
C3 C4 1.408(3) . ?
C4 C5 1.390(5) . ?
C4 C27 1.516(4) . ?
C5 C6 1.389(5) . ?
C6 C7 1.443(3) . ?
C7 C8 1.400(4) . ?
C7 C12 1.405(3) . ?
C8 C9 1.383(6) . ?
C9 C10 1.407(4) . ?
C9 C31 1.546(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.394(3) . ?
C11 C35 1.499(3) . ?
C13 C18 1.389(4) . ?
C13 C14 1.394(2) . ?
C14 C15 1.394(2) . ?
C15 C16 1.389(5) . ?
C15 C19 1.535(3) . ?
C16 C17 1.405(4) . ?
C17 C18 1.390(3) . ?
C17 C23 1.533(4) . ?
C19 C20 1.520(4) . ?
C19 C21 1.528(3) . ?
C19 C22 1.541(4) . ?
C23 C24 1.505(4) . ?
C23 C25 1.525(4) . ?
C23 C26 1.552(4) . ?
C27 C28 1.524(3) . ?
C27 C30 1.536(4) . ?
C27 C29 1.546(4) . ?
C31 C34 1.526(4) . ?
C31 C32 1.535(4) . ?
C31 C33 1.539(4) . ?
C35 C36 1.379(4) . ?
C35 C40 1.392(2) . ?
C36 C37 1.400(4) . ?
C37 C38 1.404(3) . ?
C38 C39 1.394(3) . ?
C39 C40 1.392(3) . ?
C39 C45 1.542(3) . ?
C41 C42 1.527(7) . ?
C41 C44 1.535(6) . ?
C41 C43 1.535(7) . ?
C41D C42D 1.519(9) . ?
C41D C44D 1.534(9) . ?
C41D C43D 1.547(9) . ?
C45 C46 1.518(4) . ?
C45 C48 1.525(4) . ?
C45 C47 1.541(4) . ?
Al1B N1B 1.917(10) . ?
N1B C12B 1.414(9) . ?
N1B C1B 1.415(9) . ?
C1B C6B 1.409(9) . ?
C1B C2B 1.414(9) . ?
C2B C3B 1.365(9) . ?
C2B C13B 1.501(8) . ?
C3B C4B 1.404(10) . ?
C4B C5B 1.390(10) . ?
C4B C27B 1.516(10) . ?
C5B C6B 1.391(9) . ?
C6B C7B 1.441(8) . ?
C7B C12B 1.399(7) . ?
C7B C8B 1.408(9) . ?
C8B C9B 1.387(10) . ?
C9B C10B 1.405(8) . ?
C9B C31B 1.548(9) . ?
C10B C11B 1.375(8) . ?
C11B C12B 1.407(7) . ?
C11B C35B 1.497(7) . ?
C13B C18B 1.390(10) . ?
C13B C14B 1.407(8) . ?
C14B C15B 1.380(8) . ?
C15B C16B 1.392(8) . ?
C15B C19B 1.542(9) . ?
C16B C17B 1.407(8) . ?
C17B C18B 1.384(10) . ?
C17B C23B 1.535(10) . ?
C19B C20B 1.500(10) . ?
C19B C21B 1.534(10) . ?
C19B C22B 1.536(10) . ?
C23B C24B 1.503(10) . ?
C23B C25B 1.533(11) . ?
C23B C26B 1.551(11) . ?
C27B C28B 1.515(10) . ?
C27B C30B 1.540(11) . ?
C27B C29B 1.549(11) . ?
C31B C34B 1.520(10) . ?
C31B C32B 1.546(11) . ?
C31B C33B 1.546(11) . ?
C35B C40B 1.391(8) . ?
C35B C36B 1.393(8) . ?
C36B C37B 1.398(9) . ?
C37B C38B 1.399(10) . ?
C37B C41B 1.533(9) . ?
C38B C39B 1.388(10) . ?
C39B C40B 1.406(8) . ?
C39B C45B 1.536(10) . ?
C41B C42B 1.524(10) . ?
C41B C44B 1.527(10) . ?
C41B C43B 1.540(10) . ?
C45B C46B 1.512(11) . ?
C45B C48B 1.515(10) . ?
C45B C47B 1.544(11) . ?
Al1C N1C 1.919(11) . ?
N1C C1C 1.409(10) . ?
N1C C12C 1.422(10) . ?
C1C C6C 1.409(9) . ?
C1C C2C 1.424(9) . ?
C2C C3C 1.366(10) . ?
C2C C13C 1.501(9) . ?
C3C C4C 1.410(10) . ?
C4C C5C 1.394(11) . ?
C4C C27C 1.520(10) . ?
C5C C6C 1.391(10) . ?
C6C C7C 1.446(9) . ?
C7C C12C 1.401(10) . ?
C7C C8C 1.406(10) . ?
C8C C9C 1.388(11) . ?
C9C C10C 1.404(10) . ?
C9C C31C 1.546(10) . ?
C10C C11C 1.382(10) . ?
C11C C12C 1.405(9) . ?
C11C C35C 1.496(9) . ?
C13C C18C 1.390(10) . ?
C13C C14C 1.405(9) . ?
C14C C15C 1.387(9) . ?
C15C C16C 1.396(10) . ?
C15C C19C 1.531(9) . ?
C16C C17C 1.406(10) . ?
C17C C18C 1.392(10) . ?
C17C C23C 1.534(10) . ?
C19C C20C 1.513(10) . ?
C19C C21C 1.532(10) . ?
C19C C22C 1.542(11) . ?
C23C C24C 1.500(10) . ?
C23C C25C 1.526(11) . ?
C23C C26C 1.556(11) . ?
C27C C28C 1.519(11) . ?
C27C C30C 1.538(11) . ?
C27C C29C 1.556(11) . ?
C31C C34C 1.524(11) . ?
C31C C32C 1.541(11) . ?
C31C C33C 1.542(11) . ?
C35C C36C 1.389(10) . ?
C35C C40C 1.395(10) . ?
C36C C37C 1.408(10) . ?
C37C C38C 1.403(10) . ?
C37C C41C 1.538(10) . ?
C38C C39C 1.394(10) . ?
C39C C40C 1.393(10) . ?
C39C C45C 1.534(10) . ?
C41C C42C 1.517(11) . ?
C41C C44C 1.535(10) . ?
C41C C43C 1.544(11) . ?
C45C C46C 1.511(11) . ?
C45C C48C 1.514(11) . ?
C45C C47C 1.537(11) . ?
