#------------------------------------------------------------------------------
#$Date: 2019-11-25 21:35:06 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/16/4131698.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_4131698
loop_
_publ_author_name
'Bag, Prasenjit'
'Porzelt, Amelie'
'Altmann, Philipp J.'
'Inoue, Shigeyoshi'
_publ_section_title
;
 A Stable Neutral Compound with an Aluminum-Aluminum Double Bond.
;
_journal_issue                   41
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14384
_journal_page_last               14387
_journal_paper_doi               10.1021/jacs.7b08890
_journal_volume                  139
_journal_year                    2017
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C42 H86 Al2 N4 Si2, C7 H8'
_chemical_formula_sum            'C49 H94 Al2 N4 Si2'
_chemical_formula_weight         849.42
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 123.683(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.4094(16)
_cell_length_b                   17.7939(8)
_cell_length_c                   23.1766(12)
_cell_measurement_reflns_used    9028
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.4555
_cell_measurement_theta_min      2.2698
_cell_volume                     10778.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'IMS microsource'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            118256
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3760
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.415
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         9537
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0413
_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)+(0.0430P)²+10.8807P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                7772
_reflns_number_total             9537
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja7b08890_si_005.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4131698
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+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
Si1 Si 0.58377(2) 0.59963(3) 0.93509(2) 0.01547(11) Uani 1 1 d . . . . .
Al1 Al 0.54498(2) 0.63582(3) 0.81019(3) 0.01203(11) Uani 1 1 d . . . . .
N1 N 0.60428(5) 0.54632(7) 0.76573(7) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.62340(5) 0.66265(7) 0.76806(7) 0.0153(3) Uani 1 1 d . . . . .
C1 C 0.51887(7) 0.74278(9) 0.78981(9) 0.0185(4) Uani 1 1 d . . . . .
H1A H 0.5012 0.7553 0.8131 0.022 Uiso 1 1 calc R U . . .
H1B H 0.5471 0.7790 0.8047 0.022 Uiso 1 1 calc R U . . .
C2 C 0.59819(6) 0.61547(9) 0.78516(8) 0.0134(3) Uani 1 1 d . . . . .
C3 C 0.63172(6) 0.55058(9) 0.73516(9) 0.0165(4) Uani 1 1 d . . . . .
C4 C 0.64413(7) 0.62378(10) 0.73687(9) 0.0177(4) Uani 1 1 d . . . . .
C5 C 0.58429(6) 0.47777(9) 0.77946(9) 0.0152(4) Uani 1 1 d . . . . .
H5 H 0.5680 0.4948 0.8039 0.018 Uiso 1 1 calc R U . . .
C6 C 0.62806(7) 0.42554(9) 0.82943(10) 0.0214(4) Uani 1 1 d . . . . .
H6A H 0.6148 0.3847 0.8435 0.032 Uiso 1 1 calc R U . . .
H6B H 0.6538 0.4540 0.8704 0.032 Uiso 1 1 calc R U . . .
H6C H 0.6437 0.4044 0.8064 0.032 Uiso 1 1 calc R U . . .
C7 C 0.54254(7) 0.43982(9) 0.71305(9) 0.0215(4) Uani 1 1 d . . . . .
H7A H 0.5153 0.4761 0.6843 0.032 Uiso 1 1 calc R U . . .
H7B H 0.5284 0.3976 0.7244 0.032 Uiso 1 1 calc R U . . .
H7C H 0.5569 0.4213 0.6875 0.032 Uiso 1 1 calc R U . . .
C8 C 0.64102(7) 0.48613(10) 0.70202(10) 0.0232(4) Uani 1 1 d . . . . .
H8A H 0.6082 0.4660 0.6641 0.035 Uiso 1 1 calc R U . . .
H8B H 0.6601 0.4467 0.7366 0.035 Uiso 1 1 calc R U . . .
H8C H 0.6609 0.5035 0.6837 0.035 Uiso 1 1 calc R U . . .
C9 C 0.67207(8) 0.65851(11) 0.70826(11) 0.0298(5) Uani 1 1 d . . . . .
H9A H 0.6859 0.6188 0.6938 0.045 Uiso 1 1 calc R U . . .
H9B H 0.7002 0.6896 0.7440 0.045 Uiso 1 1 calc R U . . .
H9C H 0.6484 0.6899 0.6682 0.045 Uiso 1 1 calc R U . . .
C10 C 0.62979(7) 0.74339(9) 0.78679(10) 0.0201(4) Uani 1 1 d . . . . .
H10 H 0.6088 0.7533 0.8064 0.024 Uiso 1 1 calc R U . . .
C11 C 0.68502(8) 0.76110(11) 0.84399(11) 0.0303(5) Uani 1 1 d . . . . .
H11A H 0.7066 0.7560 0.8259 0.046 Uiso 1 1 calc R U . . .
H11B H 0.6967 0.7261 0.8826 0.046 Uiso 1 1 calc R U . . .
H11C H 0.6873 0.8127 0.8603 0.046 Uiso 1 1 calc R U . . .
C12 C 0.60903(8) 0.79466(10) 0.72397(11) 0.0280(5) Uani 1 1 d . . . . .
H12A H 0.6326 0.7946 0.7088 0.042 Uiso 1 1 calc R U . . .
H12B H 0.6057 0.8459 0.7365 0.042 Uiso 1 1 calc R U . . .
H12C H 0.5754 0.7764 0.6862 0.042 Uiso 1 1 calc R U . . .
C13 C 0.58910(7) 0.49464(10) 0.95457(10) 0.0234(4) Uani 1 1 d . . . . .
H13A H 0.5551 0.4743 0.9376 0.035 Uiso 1 1 calc R U . . .
H13B H 0.6117 0.4867 1.0047 0.035 Uiso 1 1 calc R U . . .
H13C H 0.6033 0.4690 0.9314 0.035 Uiso 1 1 calc R U . . .
C14 C 0.65357(7) 0.63665(11) 0.99472(9) 0.0236(4) Uani 1 1 d . . . . .
C15 C 0.67681(8) 0.62806(13) 1.07263(10) 0.0356(5) Uani 1 1 d . . . . .
H15A H 0.6586 0.6608 1.0860 0.053 Uiso 1 1 calc R U . . .
H15B H 0.7130 0.6421 1.0988 0.053 Uiso 1 1 calc R U . . .
H15C H 0.6736 0.5757 1.0828 0.053 Uiso 1 1 calc R U . . .
C16 C 0.68655(8) 0.59109(12) 0.97712(11) 0.0317(5) Uani 1 1 d . . . . .
H16A H 0.6719 0.5947 0.9273 0.047 Uiso 1 1 calc R U . . .
H16B H 0.6873 0.5383 0.9898 0.047 Uiso 1 1 calc R U . . .
H16C H 0.7215 0.6112 1.0031 0.047 Uiso 1 1 calc R U . . .
C17 C 0.65727(8) 0.71984(11) 0.98002(11) 0.0302(5) Uani 1 1 d . . . . .
H17A H 0.6411 0.7270 0.9301 0.045 Uiso 1 1 calc R U . . .
H17B H 0.6933 0.7347 1.0050 0.045 Uiso 1 1 calc R U . . .
H17C H 0.6397 0.7509 0.9956 0.045 Uiso 1 1 calc R U . . .
C18 C 0.53997(7) 0.63722(10) 0.96369(9) 0.0198(4) Uani 1 1 d . . . . .
C19 C 0.48457(7) 0.61642(11) 0.90663(10) 0.0241(4) Uani 1 1 d . . . . .
H19A H 0.4754 0.6396 0.8628 0.036 Uiso 1 1 calc R U . . .
H19B H 0.4615 0.6347 0.9195 0.036 Uiso 1 1 calc R U . . .
H19C H 0.4815 0.5617 0.9012 0.036 Uiso 1 1 calc R U . . .
C20 C 0.55163(8) 0.60198(11) 1.03160(10) 0.0272(4) Uani 1 1 d . . . . .
H20A H 0.5274 0.6213 1.0420 0.041 Uiso 1 1 calc R U . . .
H20B H 0.5866 0.6150 1.0695 0.041 Uiso 1 1 calc R U . . .
H20C H 0.5484 0.5472 1.0265 0.041 Uiso 1 1 calc R U . . .
C21 C 0.54349(8) 0.72303(10) 0.97248(10) 0.0265(4) Uani 1 1 d . . . . .
H21A H 0.5392 0.7465 0.9313 0.040 Uiso 1 1 calc R U . . .
H21B H 0.5770 0.7366 1.0135 0.040 Uiso 1 1 calc R U . . .
H21C H 0.5165 0.7407 0.9782 0.040 Uiso 1 1 calc R U . . .
Si2 Si 0.37836(2) 0.88047(2) 0.21423(3) 0.01441(11) Uani 1 1 d . . . . .
Al2 Al 0.45100(2) 0.85523(3) 0.19979(3) 0.01101(11) Uani 1 1 d . . . . .
N3 N 0.41568(5) 0.85096(7) 0.04461(7) 0.0140(3) Uani 1 1 d . . . . .
N4 N 0.43071(6) 0.96387(8) 0.08422(8) 0.0186(3) Uani 1 1 d . . . . .
C22 C 0.47702(6) 0.74806(8) 0.21145(8) 0.0127(3) Uani 1 1 d . . . . .
H22A H 0.4506 0.7111 0.2033 0.015 Uiso 1 1 calc R U . . .
H22B H 0.4882 0.7372 0.1799 0.015 Uiso 1 1 calc R U . . .
C23 C 0.42788(6) 0.89194(9) 0.10138(9) 0.0136(3) Uani 1 1 d . . . . .
C24 C 0.41168(7) 0.89674(10) -0.00705(9) 0.0214(4) Uani 1 1 d . . . . .
C25 C 0.42120(7) 0.96744(10) 0.01809(10) 0.0236(4) Uani 1 1 d . . . . .
C26 C 0.40543(7) 0.76916(9) 0.04060(9) 0.0167(4) Uani 1 1 d . . . . .
H26 H 0.4113 0.7544 0.0861 0.020 Uiso 1 1 calc R U . . .
C27 C 0.34988(7) 0.75024(11) -0.01486(10) 0.0259(4) Uani 1 1 d . . . . .
H27A H 0.3438 0.7565 -0.0609 0.039 Uiso 1 1 calc R U . . .
H27B H 0.3272 0.7840 -0.0103 0.039 Uiso 1 1 calc R U . . .
H27C H 0.3428 0.6981 -0.0091 0.039 Uiso 1 1 calc R U . . .
C28 C 0.44238(8) 0.72290(10) 0.03221(11) 0.0254(4) Uani 1 1 d . . . . .
H28A H 0.4349 0.7304 -0.0145 0.038 Uiso 1 1 calc R U . . .
H28B H 0.4385 0.6696 0.0390 0.038 Uiso 1 1 calc R U . . .
H28C H 0.4775 0.7389 0.0667 0.038 Uiso 1 1 calc R U . . .
C29 C 0.40071(8) 0.87021(12) -0.07503(10) 0.0314(5) Uani 1 1 d . . . . .
H29A H 0.3698 0.8390 -0.0980 0.047 Uiso 1 1 calc R U . . .
H29B H 0.4297 0.8405 -0.0674 0.047 Uiso 1 1 calc R U . . .
H29C H 0.3954 0.9136 -0.1043 0.047 Uiso 1 1 calc R U . . .
C30 C 0.42284(10) 1.03746(12) -0.01676(12) 0.0441(6) Uani 1 1 d . . . . .
H30A H 0.4078 1.0272 -0.0660 0.066 Uiso 1 1 calc R U . . .
H30B H 0.4584 1.0536 0.0052 0.066 Uiso 1 1 calc R U . . .
H30C H 0.4034 1.0773 -0.0122 0.066 Uiso 1 1 calc R U . . .
C31 C 0.44176(7) 1.02651(9) 0.13245(10) 0.0231(4) Uani 1 1 d . . . . .
H31 H 0.4474 1.0036 0.1756 0.028 Uiso 1 1 calc R U . . .
C32 C 0.39630(8) 1.07922(10) 0.10414(11) 0.0302(5) Uani 1 1 d . . . . .
H32A H 0.3927 1.1090 0.0661 0.045 Uiso 1 1 calc R U . . .
H32B H 0.4018 1.1129 0.1411 0.045 Uiso 1 1 calc R U . . .
H32C H 0.3651 1.0498 0.0869 0.045 Uiso 1 1 calc R U . . .
C33 C 0.49121(8) 1.06625(11) 0.15356(13) 0.0409(6) Uani 1 1 d . . . . .
H33A H 0.4863 1.0943 0.1139 0.061 Uiso 1 1 calc R U . . .
H33B H 0.5184 1.0290 0.1687 0.061 Uiso 1 1 calc R U . . .
H33C H 0.5008 1.1011 0.1917 0.061 Uiso 1 1 calc R U . . .
C34 C 0.37159(7) 0.98369(10) 0.23031(11) 0.0240(4) Uani 1 1 d . . . . .
H34A H 0.3607 1.0129 0.1885 0.036 Uiso 1 1 calc R U . . .
H34B H 0.4046 1.0026 0.2690 0.036 Uiso 1 1 calc R U . . .
H34C H 0.3460 0.9885 0.2417 0.036 Uiso 1 1 calc R U . . .
C35 C 0.39287(7) 0.82970(10) 0.29771(10) 0.0185(4) Uani 1 1 d . . . . .
C36 C 0.39841(8) 0.74444(10) 0.29385(10) 0.0256(4) Uani 1 1 d . . . . .
H36A H 0.3648 0.7224 0.2606 0.038 Uiso 1 1 calc R U . . .
H36B H 0.4125 0.7222 0.3397 0.038 Uiso 1 1 calc R U . . .
H36C H 0.4215 0.7343 0.2788 0.038 Uiso 1 1 calc R U . . .
C37 C 0.44455(7) 0.86036(11) 0.35759(10) 0.0242(4) Uani 1 1 d . . . . .
H37A H 0.4710 0.8494 0.3487 0.036 Uiso 1 1 calc R U . . .
H37B H 0.4536 0.8364 0.4011 0.036 Uiso 1 1 calc R U . . .
H37C H 0.4420 0.9148 0.3612 0.036 Uiso 1 1 calc R U . . .
C38 C 0.35427(8) 0.84352(12) 0.31737(11) 0.0316(5) Uani 1 1 d . . . . .
H38A H 0.3493 0.8977 0.3187 0.047 Uiso 1 1 calc R U . . .
H38B H 0.3673 0.8218 0.3631 0.047 Uiso 1 1 calc R U . . .
H38C H 0.3216 0.8199 0.2829 0.047 Uiso 1 1 calc R U . . .
C39 C 0.31126(6) 0.85588(10) 0.13272(10) 0.0195(4) Uani 1 1 d . . . . .
C40 C 0.26686(7) 0.87056(12) 0.14142(11) 0.0325(5) Uani 1 1 d . . . . .
H40A H 0.2342 0.8644 0.0966 0.049 Uiso 1 1 calc R U . . .
H40B H 0.2694 0.9219 0.1584 0.049 Uiso 1 1 calc R U . . .
H40C H 0.2687 0.8347 0.1748 0.049 Uiso 1 1 calc R U . . .
C41 C 0.30984(7) 0.77359(10) 0.11210(10) 0.0261(4) Uani 1 1 d . . . . .
H41A H 0.2772 0.7633 0.0684 0.039 Uiso 1 1 calc R U . . .
H41B H 0.3135 0.7407 0.1485 0.039 Uiso 1 1 calc R U . . .
H41C H 0.3380 0.7642 0.1062 0.039 Uiso 1 1 calc R U . . .
C42 C 0.30191(7) 0.90519(11) 0.07237(10) 0.0283(5) Uani 1 1 d . . . . .
H42A H 0.2695 0.8908 0.0299 0.042 Uiso 1 1 calc R U . . .
H42B H 0.3299 0.8981 0.0658 0.042 Uiso 1 1 calc R U . . .
H42C H 0.3004 0.9581 0.0829 0.042 Uiso 1 1 calc R U . . .
C43 C 0.7631(5) 0.4113(6) 0.8693(5) 0.0335(19) Uani 0.507(18) 1 d D U P A 1
H43 H 0.7620 0.4043 0.9091 0.040 Uiso 0.507(18) 1 calc R U P A 1
C44 C 0.7568(5) 0.3504(4) 0.8285(6) 0.034(2) Uani 0.507(18) 1 d D U P A 1
H44 H 0.7519 0.3020 0.8413 0.041 Uiso 0.507(18) 1 calc R U P A 1
C45 C 0.7572(5) 0.3577(4) 0.7700(5) 0.0299(19) Uani 0.507(18) 1 d D U P A 1
H45 H 0.7512 0.3154 0.7414 0.036 Uiso 0.507(18) 1 calc R U P A 1
C46 C 0.7665(4) 0.4268(6) 0.7536(4) 0.0273(16) Uani 0.507(18) 1 d D U P A 1
H46 H 0.7684 0.4322 0.7144 0.033 Uiso 0.507(18) 1 calc R U P A 1
C47 C 0.7731(4) 0.4896(4) 0.7939(4) 0.0270(16) Uani 0.507(18) 1 d D U P A 1
H47 H 0.7791 0.5374 0.7813 0.032 Uiso 0.507(18) 1 calc R U P A 1
C48 C 0.7712(4) 0.4830(5) 0.8530(4) 0.0321(17) Uani 0.507(18) 1 d D U P A 1
C49 C 0.7759(3) 0.5514(6) 0.8939(5) 0.066(3) Uani 0.507(18) 1 d D U P A 1
H49A H 0.7903 0.5928 0.8821 0.099 Uiso 0.507(18) 1 calc R U P A 1
H49B H 0.7985 0.5403 0.9435 0.099 Uiso 0.507(18) 1 calc R U P A 1
H49C H 0.7420 0.5657 0.8828 0.099 Uiso 0.507(18) 1 calc R U P A 1
C43A C 0.7589(5) 0.3956(4) 0.8657(5) 0.0274(18) Uani 0.493(18) 1 d D U P A 2
H43A H 0.7558 0.3758 0.9012 0.033 Uiso 0.493(18) 1 calc R U P A 2
C44A C 0.7548(5) 0.3481(4) 0.8156(5) 0.031(2) Uani 0.493(18) 1 d D U P A 2
H44A H 0.7481 0.2963 0.8169 0.037 Uiso 0.493(18) 1 calc R U P A 2
C45A C 0.7602(5) 0.3737(6) 0.7644(5) 0.0333(19) Uani 0.493(18) 1 d D U P A 2
H45A H 0.7577 0.3400 0.7309 0.040 Uiso 0.493(18) 1 calc R U P A 2
C46A C 0.7692(4) 0.4483(7) 0.7620(5) 0.038(2) Uani 0.493(18) 1 d D U P A 2
H46A H 0.7730 0.4666 0.7266 0.045 Uiso 0.493(18) 1 calc R U P A 2
C47A C 0.7728(4) 0.4978(4) 0.8111(7) 0.039(2) Uani 0.493(18) 1 d D U P A 2
H47A H 0.7790 0.5496 0.8087 0.047 Uiso 0.493(18) 1 calc R U P A 2
C48A C 0.7675(5) 0.4721(4) 0.8644(5) 0.037(2) Uani 0.493(18) 1 d D U P A 2
C49A C 0.7705(4) 0.5287(4) 0.9144(5) 0.055(3) Uani 0.493(18) 1 d D U P A 2
H49D H 0.7369 0.5523 0.8944 0.083 Uiso 0.493(18) 1 calc R U P A 2
H49E H 0.7959 0.5671 0.9238 0.083 Uiso 0.493(18) 1 calc R U P A 2
H49F H 0.7805 0.5034 0.9578 0.083 Uiso 0.493(18) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 ' 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'
Si Si 0.0817 0.0704 ' 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
C13 Si1 C14 104.30(8) . .
C13 Si1 C18 103.98(8) . .
C14 Si1 C18 111.86(8) . .
C13 Si1 Al1 116.40(6) . .
C14 Si1 Al1 111.42(6) . .
C18 Si1 Al1 108.67(6) . .
C1 Al1 C2 112.51(7) . .
C1 Al1 Si1 112.54(6) . .
C2 Al1 Si1 108.89(5) . .
C1 Al1 Al1 72.33(5) . 2_656
C2 Al1 Al1 104.99(5) . 2_656
Si1 Al1 Al1 139.66(3) . 2_656
C2 N1 C3 111.14(14) . .
C2 N1 C5 121.25(14) . .
C3 N1 C5 127.59(14) . .
C2 N2 C4 111.13(13) . .
C2 N2 C10 121.40(14) . .
C4 N2 C10 127.30(14) . .
C1 C1 Al1 102.84(7) 2_656 .
C1 C1 H1A 111.2 2_656 .
Al1 C1 H1A 111.2 . .
C1 C1 H1B 111.2 2_656 .
Al1 C1 H1B 111.2 . .
H1A C1 H1B 109.1 . .
N2 C2 N1 104.57(14) . .
N2 C2 Al1 131.53(12) . .
N1 C2 Al1 122.10(12) . .
C4 C3 N1 106.71(15) . .
C4 C3 C8 128.12(17) . .
N1 C3 C8 124.98(16) . .
C3 C4 N2 106.42(15) . .
C3 C4 C9 127.93(17) . .
N2 C4 C9 125.59(15) . .
N1 C5 C7 112.22(14) . .
N1 C5 C6 110.66(14) . .
C7 C5 C6 113.99(14) . .
N1 C5 H5 106.5 . .
C7 C5 H5 106.5 . .
C6 C5 H5 106.5 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C10 C11 111.09(15) . .
N2 C10 C12 112.56(15) . .
C11 C10 C12 112.66(15) . .
N2 C10 H10 106.7 . .
C11 C10 H10 106.7 . .
C12 C10 H10 106.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 109.5 . .
Si1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C17 108.15(16) . .
C15 C14 C16 107.98(17) . .
C17 C14 C16 107.69(16) . .
C15 C14 Si1 114.52(13) . .
C17 C14 Si1 111.24(13) . .
C16 C14 Si1 107.00(13) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C21 C18 C19 108.51(15) . .
C21 C18 C20 108.10(15) . .
C19 C18 C20 107.21(15) . .
C21 C18 Si1 111.96(13) . .
C19 C18 Si1 107.52(12) . .
C20 C18 Si1 113.34(13) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C34 Si2 C39 103.18(8) . .
C34 Si2 C35 104.03(8) . .
C39 Si2 C35 113.03(8) . .
C34 Si2 Al2 113.82(6) . .
C39 Si2 Al2 113.79(6) . .
C35 Si2 Al2 108.59(6) . .
C22 Al2 C23 108.11(7) . .
C22 Al2 Si2 118.41(5) . .
C23 Al2 Si2 107.35(5) . .
C22 Al2 Al2 72.31(5) . 2_655
C23 Al2 Al2 119.69(5) . 2_655
Si2 Al2 Al2 125.60(3) . 2_655
C23 N3 C24 111.12(14) . .
C23 N3 C26 121.43(14) . .
C24 N3 C26 127.34(14) . .
C23 N4 C25 110.92(15) . .
C23 N4 C31 121.05(15) . .
C25 N4 C31 128.03(15) . .
C22 C22 Al2 101.62(6) 2_655 .
C22 C22 H22A 111.4 2_655 .
Al2 C22 H22A 111.4 . .
C22 C22 H22B 111.4 2_655 .
Al2 C22 H22B 111.4 . .
H22A C22 H22B 109.3 . .
N4 C23 N3 104.53(14) . .
N4 C23 Al2 125.31(12) . .
N3 C23 Al2 129.25(11) . .
C25 C24 N3 106.33(16) . .
C25 C24 C29 128.18(17) . .
N3 C24 C29 125.46(16) . .
C24 C25 N4 107.10(15) . .
C24 C25 C30 127.41(19) . .
N4 C25 C30 125.47(18) . .
N3 C26 C28 112.62(14) . .
N3 C26 C27 112.15(14) . .
C28 C26 C27 111.75(15) . .
N3 C26 H26 106.6 . .
C28 C26 H26 106.6 . .
C27 C26 H26 106.6 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C24 C29 H29A 109.5 . .
C24 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C24 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N4 C31 C33 111.35(17) . .
N4 C31 C32 111.64(15) . .
C33 C31 C32 113.56(15) . .
N4 C31 H31 106.6 . .
C33 C31 H31 106.6 . .
C32 C31 H31 106.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Si2 C34 H34A 109.5 . .
Si2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C38 C35 C36 108.04(15) . .
C38 C35 C37 106.75(15) . .
C36 C35 C37 107.84(15) . .
C38 C35 Si2 115.66(13) . .
C36 C35 Si2 111.85(12) . .
C37 C35 Si2 106.31(12) . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C35 C38 H38A 109.5 . .
C35 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C35 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C41 C39 C42 107.70(16) . .
C41 C39 C40 109.35(15) . .
C42 C39 C40 107.04(16) . .
C41 C39 Si2 110.25(12) . .
C42 C39 Si2 108.24(12) . .
C40 C39 Si2 114.02(13) . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 C41 H41A 109.5 . .
C39 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C39 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C39 C42 H42A 109.5 . .
C39 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C39 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C48 120.8(4) . .
C44 C43 H43 119.6 . .
C48 C43 H43 119.6 . .
C45 C44 C43 121.8(4) . .
C45 C44 H44 119.1 . .
C43 C44 H44 119.1 . .
C46 C45 C44 118.8(4) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
C45 C46 C47 120.8(4) . .
C45 C46 H46 119.6 . .
C47 C46 H46 119.6 . .
C46 C47 C48 120.7(4) . .
C46 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
C43 C48 C47 116.9(4) . .
C43 C48 C49 122.7(6) . .
C47 C48 C49 120.3(6) . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C44A C43A C48A 120.6(4) . .
C44A C43A H43A 119.7 . .
C48A C43A H43A 119.7 . .
C45A C44A C43A 121.8(5) . .
C45A C44A H44A 119.1 . .
C43A C44A H44A 119.1 . .
C46A C45A C44A 119.1(4) . .
C46A C45A H45A 120.4 . .
C44A C45A H45A 120.4 . .
C45A C46A C47A 120.4(4) . .
C45A C46A H46A 119.8 . .
C47A C46A H46A 119.8 . .
C46A C47A C48A 121.0(4) . .
C46A C47A H47A 119.5 . .
C48A C47A H47A 119.5 . .
C43A C48A C47A 117.0(4) . .
C43A C48A C49A 124.7(6) . .
C47A C48A C49A 118.3(6) . .
C48A C49A H49D 109.5 . .
C48A C49A H49E 109.5 . .
H49D C49A H49E 109.5 . .
C48A C49A H49F 109.5 . .
H49D C49A H49F 109.5 . .
H49E C49A H49F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Si1 C13 1.9074(18) .
Si1 C14 1.9467(19) .
Si1 C18 1.9470(19) .
Si1 Al1 2.5233(7) .
Al1 C1 2.0221(17) .
Al1 C2 2.0825(18) .
Al1 Al1 2.6503(10) 2_656
N1 C2 1.360(2) .
N1 C3 1.389(2) .
N1 C5 1.485(2) .
N2 C2 1.355(2) .
N2 C4 1.395(2) .
N2 C10 1.482(2) .
C1 C1 1.544(4) 2_656
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C3 C4 1.354(2) .
C3 C8 1.496(2) .
C4 C9 1.496(2) .
C5 C7 1.519(2) .
C5 C6 1.526(2) .
C5 H5 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.522(3) .
C10 C12 1.525(3) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.535(3) .
C14 C17 1.538(3) .
C14 C16 1.538(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C21 1.536(2) .
C18 C19 1.537(3) .
C18 C20 1.538(2) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
Si2 C34 1.9093(17) .
Si2 C39 1.9457(18) .
Si2 C35 1.9466(19) .
Si2 Al2 2.5233(7) .
Al2 C22 2.0328(16) .
Al2 C23 2.0782(18) .
Al2 Al2 2.6353(10) 2_655
N3 C23 1.360(2) .
N3 C24 1.395(2) .
N3 C26 1.483(2) .
N4 C23 1.358(2) .
N4 C25 1.391(2) .
N4 C31 1.477(2) .
C22 C22 1.554(3) 2_655
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C24 C25 1.348(3) .
C24 C29 1.490(3) .
C25 C30 1.501(3) .
C26 C28 1.521(2) .
C26 C27 1.524(2) .
C26 H26 1.0000 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C33 1.520(3) .
C31 C32 1.520(2) .
C31 H31 1.0000 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C38 1.533(2) .
C35 C36 1.535(2) .
C35 C37 1.536(2) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C41 1.533(2) .
C39 C42 1.535(3) .
C39 C40 1.538(3) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.379(5) .
C43 C48 1.394(5) .
C43 H43 0.9500 .
C44 C45 1.368(5) .
C44 H44 0.9500 .
C45 C46 1.365(5) .
C45 H45 0.9500 .
C46 C47 1.395(5) .
C46 H46 0.9500 .
C47 C48 1.410(6) .
C47 H47 0.9500 .
C48 C49 1.498(5) .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C43A C44A 1.381(5) .
C43A C48A 1.393(5) .
C43A H43A 0.9500 .
C44A C45A 1.367(5) .
C44A H44A 0.9500 .
C45A C46A 1.365(5) .
C45A H45A 0.9500 .
C46A C47A 1.393(6) .
C46A H46A 0.9500 .
C47A C48A 1.409(6) .
C47A H47A 0.9500 .
C48A C49A 1.499(5) .
C49A H49D 0.9800 .
C49A H49E 0.9800 .
C49A H49F 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C4 N2 C2 N1 1.28(18)
C10 N2 C2 N1 -174.44(14)
C4 N2 C2 Al1 -163.27(13)
C10 N2 C2 Al1 21.0(2)
C3 N1 C2 N2 -1.63(18)
C5 N1 C2 N2 176.63(14)
C3 N1 C2 Al1 164.75(12)
C5 N1 C2 Al1 -17.0(2)
C2 N1 C3 C4 1.39(19)
C5 N1 C3 C4 -176.73(15)
C2 N1 C3 C8 -174.01(16)
C5 N1 C3 C8 7.9(3)
N1 C3 C4 N2 -0.54(19)
C8 C3 C4 N2 174.66(17)
N1 C3 C4 C9 -177.66(18)
C8 C3 C4 C9 -2.5(3)
C2 N2 C4 C3 -0.5(2)
C10 N2 C4 C3 174.93(16)
C2 N2 C4 C9 176.74(17)
C10 N2 C4 C9 -7.9(3)
C2 N1 C5 C7 115.52(17)
C3 N1 C5 C7 -66.5(2)
C2 N1 C5 C6 -115.92(17)
C3 N1 C5 C6 62.0(2)
C2 N2 C10 C11 108.65(18)
C4 N2 C10 C11 -66.3(2)
C2 N2 C10 C12 -123.96(18)
C4 N2 C10 C12 61.1(2)
C25 N4 C23 N3 -0.92(19)
C31 N4 C23 N3 178.09(14)
C25 N4 C23 Al2 168.96(12)
C31 N4 C23 Al2 -12.0(2)
C24 N3 C23 N4 0.84(18)
C26 N3 C23 N4 -175.69(14)
C24 N3 C23 Al2 -168.49(13)
C26 N3 C23 Al2 15.0(2)
C23 N3 C24 C25 -0.5(2)
C26 N3 C24 C25 175.82(16)
C23 N3 C24 C29 177.69(17)
C26 N3 C24 C29 -6.0(3)
N3 C24 C25 N4 -0.1(2)
C29 C24 C25 N4 -178.21(19)
N3 C24 C25 C30 178.4(2)
C29 C24 C25 C30 0.3(4)
C23 N4 C25 C24 0.7(2)
C31 N4 C25 C24 -178.25(17)
C23 N4 C25 C30 -177.91(19)
C31 N4 C25 C30 3.2(3)
C23 N3 C26 C28 -119.49(17)
C24 N3 C26 C28 64.6(2)
C23 N3 C26 C27 113.41(17)
C24 N3 C26 C27 -62.5(2)
C23 N4 C31 C33 118.27(19)
C25 N4 C31 C33 -62.9(2)
C23 N4 C31 C32 -113.64(19)
C25 N4 C31 C32 65.2(2)
C48 C43 C44 C45 -1.1(17)
C43 C44 C45 C46 2.9(16)
C44 C45 C46 C47 -2.8(14)
C45 C46 C47 C48 0.9(13)
C44 C43 C48 C47 -0.8(15)
C44 C43 C48 C49 177.1(10)
C46 C47 C48 C43 1.0(13)
C46 C47 C48 C49 -177.0(8)
C48A C43A C44A C45A 1.6(18)
C43A C44A C45A C46A -0.9(17)
C44A C45A C46A C47A 0.0(15)
C45A C46A C47A C48A 0.2(14)
C44A C43A C48A C47A -1.3(16)
C44A C43A C48A C49A 177.4(11)
C46A C47A C48A C43A 0.4(15)
C46A C47A C48A C49A -178.4(9)
