#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:34:34 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257388 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557836.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_1557836
loop_
_publ_author_name
'Weetman, Catherine'
'Porzelt, Amelie'
'Bag, Prasenjit'
'Hanusch, Franziska'
'Inoue, Shigeyoshi'
_publ_section_title
;
 Dialumenes -- aryl vs. silyl stabilisation for small molecule activation
 and catalysis
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              4817
_journal_page_last               4827
_journal_paper_doi               10.1039/D0SC01561J
_journal_volume                  11
_journal_year                    2020
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C26 H43 Al I2 N2'
_chemical_formula_sum            'C26 H43 Al I2 N2'
_chemical_formula_weight         664.40
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2020-03-09 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.029(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.145(2)
_cell_length_b                   17.053(4)
_cell_length_c                   17.044(3)
_cell_measurement_reflns_used    9326
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.3751
_cell_measurement_theta_min      2.3748
_cell_volume                     2883.9(10)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0330
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            80760
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.227
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0174
_refine_ls_R_factor_gt           0.0151
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0152P)²+2.6497P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0367
_refine_ls_wR_factor_ref         0.0385
_reflns_number_gt                4915
_reflns_number_total             5252
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d0sc01561j2.cif
_cod_data_source_block           WeeCa10
_cod_depositor_comments
;Adding full bibliography for 1557836--1557841.cif.

 Adding full bibliography for 1557836--1557841.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557836
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I Uani 0.39051(2) 0.70900(2) 0.09746(2) 1.000 0.0177(1) d . . .
I2 I Uani 0.12581(2) 0.53487(2) 0.11222(2) 1.000 0.0186(1) d . . .
Al1 Al Uani 0.34085(5) 0.59970(3) 0.19337(3) 1.000 0.0116(2) d . . .
N1 N Uani 0.43118(15) 0.70941(9) 0.33448(9) 1.000 0.0130(4) d . . .
N2 N Uani 0.21388(15) 0.70660(8) 0.30683(9) 1.000 0.0124(4) d . . .
C1 C Uani 0.47543(18) 0.51751(10) 0.23678(10) 1.000 0.0116(5) d . . .
C2 C Uani 0.59611(18) 0.50118(10) 0.21053(10) 1.000 0.0126(5) d . . .
C3 C Uani 0.69656(18) 0.45544(11) 0.25740(11) 1.000 0.0145(5) d . . .
C4 C Uani 0.68246(18) 0.42271(10) 0.33000(11) 1.000 0.0137(5) d . . .
C5 C Uani 0.55980(18) 0.43329(10) 0.35277(11) 1.000 0.0137(5) d . . .
C6 C Uani 0.45677(18) 0.47901(10) 0.30719(11) 1.000 0.0125(5) d . . .
C7 C Uani 0.61838(18) 0.53117(11) 0.13016(11) 1.000 0.0144(5) d . . .
C8 C Uani 0.6504(2) 0.46470(12) 0.07681(12) 1.000 0.0229(6) d . . .
C9 C Uani 0.7278(2) 0.59390(12) 0.14081(12) 1.000 0.0210(6) d . . .
C10 C Uani 0.80010(19) 0.37743(11) 0.38009(11) 1.000 0.0174(5) d . . .
C11 C Uani 0.7646(2) 0.32597(12) 0.44562(12) 1.000 0.0206(6) d . . .
C12 C Uani 0.9139(2) 0.43399(13) 0.41664(13) 1.000 0.0253(6) d . . .
C13 C Uani 0.32135(18) 0.48155(11) 0.33250(11) 1.000 0.0140(5) d . . .
C14 C Uani 0.3316(2) 0.50690(13) 0.41954(12) 1.000 0.0235(6) d . . .
C15 C Uani 0.2489(2) 0.40256(12) 0.31631(14) 1.000 0.0247(6) d . . .
C16 C Uani 0.32394(18) 0.67391(10) 0.28647(10) 1.000 0.0121(5) d . . .
C17 C Uani 0.38849(19) 0.76466(11) 0.38396(11) 1.000 0.0149(5) d . . .
C18 C Uani 0.25178(19) 0.76387(11) 0.36562(11) 1.000 0.0148(5) d . . .
C19 C Uani 0.57313(18) 0.69283(11) 0.32964(11) 1.000 0.0154(5) d . . .
C20 C Uani 0.6476(2) 0.64724(12) 0.40217(12) 1.000 0.0209(6) d . . .
C21 C Uani 0.6464(2) 0.76755(12) 0.31376(13) 1.000 0.0225(6) d . . .
C22 C Uani 0.4787(2) 0.81379(12) 0.44555(12) 1.000 0.0234(6) d . . .
C23 C Uani 0.1573(2) 0.81817(12) 0.39559(12) 1.000 0.0203(6) d . . .
C24 C Uani 0.07491(18) 0.67959(11) 0.27245(11) 1.000 0.0146(5) d . . .
C25 C Uani 0.0066(2) 0.64661(13) 0.33634(13) 1.000 0.0261(6) d . . .
C26 C Uani -0.0066(2) 0.74246(14) 0.22137(15) 1.000 0.0339(7) d . . .
H3 H Uiso 0.77750 0.44630 0.23911 1.000 0.0170 c RU . .
H5 H Uiso 0.54544 0.40892 0.40042 1.000 0.0160 c RU . .
H7 H Uiso 0.53237 0.55611 0.10179 1.000 0.0170 c RU . .
H8A H Uiso 0.57895 0.42510 0.07038 1.000 0.0340 c RU . .
H8B H Uiso 0.73671 0.44065 0.10177 1.000 0.0340 c RU . .
H8C H Uiso 0.65608 0.48576 0.02412 1.000 0.0340 c RU . .
H9A H Uiso 0.73505 0.61446 0.08817 1.000 0.0310 c RU . .
H9B H Uiso 0.81425 0.57090 0.16722 1.000 0.0310 c RU . .
H9C H Uiso 0.70456 0.63665 0.17388 1.000 0.0310 c RU . .
H10 H Uiso 0.83603 0.34210 0.34264 1.000 0.0210 c RU . .
H11A H Uiso 0.69025 0.29087 0.42222 1.000 0.0310 c RU . .
H11B H Uiso 0.73721 0.35912 0.48640 1.000 0.0310 c RU . .
H11C H Uiso 0.84338 0.29476 0.47044 1.000 0.0310 c RU . .
H12A H Uiso 0.94220 0.46356 0.37369 1.000 0.0380 c RU . .
H12B H Uiso 0.99051 0.40412 0.44667 1.000 0.0380 c RU . .
H12C H Uiso 0.88159 0.47046 0.45291 1.000 0.0380 c RU . .
H13 H Uiso 0.26453 0.52138 0.29788 1.000 0.0170 c RU . .
H14A H Uiso 0.37296 0.55901 0.42761 1.000 0.0350 c RU . .
H14B H Uiso 0.38719 0.46921 0.45537 1.000 0.0350 c RU . .
H14C H Uiso 0.24125 0.50875 0.43148 1.000 0.0350 c RU . .
H15A H Uiso 0.24105 0.38827 0.25983 1.000 0.0370 c RU . .
H15B H Uiso 0.15873 0.40666 0.32823 1.000 0.0370 c RU . .
H15C H Uiso 0.30055 0.36220 0.35050 1.000 0.0370 c RU . .
H19 H Uiso 0.56954 0.65813 0.28194 1.000 0.0180 c RU . .
H20A H Uiso 0.59628 0.59999 0.40922 1.000 0.0310 c RU . .
H20B H Uiso 0.65751 0.68015 0.45019 1.000 0.0310 c RU . .
H20C H Uiso 0.73688 0.63222 0.39385 1.000 0.0310 c RU . .
H21A H Uiso 0.72449 0.75378 0.29107 1.000 0.0340 c RU . .
H21B H Uiso 0.67672 0.79603 0.36424 1.000 0.0340 c RU . .
H21C H Uiso 0.58494 0.80078 0.27579 1.000 0.0340 c RU . .
H22A H Uiso 0.51688 0.85647 0.41887 1.000 0.0350 c RU . .
H22B H Uiso 0.55169 0.78122 0.47550 1.000 0.0350 c RU . .
H22C H Uiso 0.42644 0.83584 0.48261 1.000 0.0350 c RU . .
H23A H Uiso 0.11221 0.85198 0.35163 1.000 0.0300 c RU . .
H23B H Uiso 0.20818 0.85062 0.43898 1.000 0.0300 c RU . .
H23C H Uiso 0.08980 0.78746 0.41577 1.000 0.0300 c RU . .
H24 H Uiso 0.08349 0.63517 0.23554 1.000 0.0170 c RU . .
H25A H Uiso -0.07669 0.61980 0.31067 1.000 0.0390 c RU . .
H25B H Uiso -0.01476 0.68944 0.36995 1.000 0.0390 c RU . .
H25C H Uiso 0.06711 0.60925 0.36970 1.000 0.0390 c RU . .
H26A H Uiso 0.04184 0.76027 0.18054 1.000 0.0510 c RU . .
H26B H Uiso -0.02006 0.78683 0.25539 1.000 0.0510 c RU . .
H26C H Uiso -0.09431 0.72099 0.19511 1.000 0.0510 c RU . .
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'
I I -0.4742 1.8119 ' 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'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Al1 I2 102.93(2) . . . yes
I1 Al1 C1 122.13(6) . . . yes
I1 Al1 C16 95.85(5) . . . yes
I2 Al1 C1 109.65(6) . . . yes
I2 Al1 C16 118.62(6) . . . yes
C1 Al1 C16 107.86(7) . . . yes
C16 N1 C17 110.79(15) . . . yes
C16 N1 C19 123.01(15) . . . yes
C17 N1 C19 126.12(15) . . . yes
C16 N2 C18 110.69(15) . . . yes
C16 N2 C24 122.47(14) . . . yes
C18 N2 C24 126.76(15) . . . yes
Al1 C1 C2 126.36(13) . . . yes
Al1 C1 C6 116.09(13) . . . yes
C2 C1 C6 117.01(16) . . . no
C1 C2 C3 120.37(16) . . . no
C1 C2 C7 121.23(15) . . . no
C3 C2 C7 118.39(16) . . . no
C2 C3 C4 122.36(17) . . . no
C3 C4 C5 117.39(17) . . . no
C3 C4 C10 119.17(16) . . . no
C5 C4 C10 123.44(16) . . . no
C4 C5 C6 121.66(17) . . . no
C1 C6 C5 120.80(17) . . . no
C1 C6 C13 120.98(16) . . . no
C5 C6 C13 118.10(16) . . . no
C2 C7 C8 112.06(15) . . . no
C2 C7 C9 111.68(15) . . . no
C8 C7 C9 110.55(16) . . . no
C4 C10 C11 115.20(16) . . . no
C4 C10 C12 110.13(16) . . . no
C11 C10 C12 109.75(16) . . . no
C6 C13 C14 113.58(16) . . . no
C6 C13 C15 110.55(15) . . . no
C14 C13 C15 110.90(17) . . . no
Al1 C16 N1 123.45(13) . . . yes
Al1 C16 N2 130.79(13) . . . yes
N1 C16 N2 105.14(15) . . . yes
N1 C17 C18 106.61(16) . . . yes
N1 C17 C22 125.56(17) . . . yes
C18 C17 C22 127.83(18) . . . no
N2 C18 C17 106.74(16) . . . yes
N2 C18 C23 125.31(17) . . . yes
C17 C18 C23 127.71(17) . . . no
N1 C19 C20 112.02(15) . . . yes
N1 C19 C21 111.34(15) . . . yes
C20 C19 C21 113.12(16) . . . no
N2 C24 C25 111.77(15) . . . yes
N2 C24 C26 111.58(16) . . . yes
C25 C24 C26 113.54(17) . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C2 C7 H7 107.00 . . . no
C8 C7 H7 107.00 . . . no
C9 C7 H7 107.00 . . . no
C7 C8 H8A 109.00 . . . no
C7 C8 H8B 109.00 . . . no
C7 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C7 C9 H9A 109.00 . . . no
C7 C9 H9B 109.00 . . . no
C7 C9 H9C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C4 C10 H10 107.00 . . . no
C11 C10 H10 107.00 . . . no
C12 C10 H10 107.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 110.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C6 C13 H13 107.00 . . . no
C14 C13 H13 107.00 . . . no
C15 C13 H13 107.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
N1 C19 H19 107.00 . . . no
C20 C19 H19 107.00 . . . no
C21 C19 H19 107.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 110.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C18 C23 H23A 109.00 . . . no
C18 C23 H23B 109.00 . . . no
C18 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 110.00 . . . no
H23B C23 H23C 109.00 . . . no
N2 C24 H24 106.00 . . . no
C25 C24 H24 106.00 . . . no
C26 C24 H24 106.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Al1 2.5968(9) . . yes
I2 Al1 2.5762(8) . . yes
Al1 C1 1.9887(19) . . yes
Al1 C16 2.0645(18) . . yes
N1 C16 1.360(2) . . yes
N1 C17 1.392(2) . . yes
N1 C19 1.487(2) . . yes
N2 C16 1.356(2) . . yes
N2 C18 1.395(2) . . yes
N2 C24 1.483(2) . . yes
C1 C2 1.416(3) . . no
C1 C6 1.415(3) . . no
C2 C3 1.395(3) . . no
C2 C7 1.523(3) . . no
C3 C4 1.392(3) . . no
C4 C5 1.390(3) . . no
C4 C10 1.525(3) . . no
C5 C6 1.402(3) . . no
C6 C13 1.524(3) . . no
C7 C8 1.530(3) . . no
C7 C9 1.525(3) . . no
C10 C11 1.522(3) . . no
C10 C12 1.534(3) . . no
C13 C14 1.528(3) . . no
C13 C15 1.532(3) . . no
C17 C18 1.357(3) . . no
C17 C22 1.497(3) . . no
C18 C23 1.497(3) . . no
C19 C20 1.521(3) . . no
C19 C21 1.528(3) . . no
C24 C25 1.516(3) . . no
C24 C26 1.514(3) . . no
C3 H3 0.9500 . . no
C5 H5 0.9500 . . no
C7 H7 1.0000 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10 1.0000 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13 1.0000 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C19 H19 1.0000 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24 1.0000 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7 I1 1.0000 2.9700 3.783(2) 139.00 . yes
C24 H24 I2 1.0000 2.8100 3.795(2) 168.00 . yes
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 Al1 C1 C2 -12.04(18) . . . . no
I1 Al1 C1 C6 159.19(11) . . . . no
I2 Al1 C1 C2 108.28(15) . . . . no
I2 Al1 C1 C6 -80.50(13) . . . . no
C16 Al1 C1 C2 -121.23(15) . . . . no
C16 Al1 C1 C6 49.99(15) . . . . no
I1 Al1 C16 N1 -73.71(14) . . . . no
I1 Al1 C16 N2 95.91(16) . . . . no
I2 Al1 C16 N1 178.10(12) . . . . no
I2 Al1 C16 N2 -12.28(18) . . . . no
C1 Al1 C16 N1 52.78(16) . . . . no
C1 Al1 C16 N2 -137.60(16) . . . . no
C17 N1 C16 Al1 171.19(12) . . . . no
C17 N1 C16 N2 -0.69(19) . . . . no
C19 N1 C16 Al1 -5.7(2) . . . . no
C19 N1 C16 N2 -177.60(15) . . . . no
C16 N1 C17 C18 -0.6(2) . . . . no
C16 N1 C17 C22 178.77(17) . . . . no
C19 N1 C17 C18 176.21(16) . . . . no
C19 N1 C17 C22 -4.4(3) . . . . no
C16 N1 C19 C20 -109.30(19) . . . . no
C16 N1 C19 C21 122.91(18) . . . . no
C17 N1 C19 C20 74.3(2) . . . . no
C17 N1 C19 C21 -53.5(2) . . . . no
C18 N2 C16 Al1 -169.33(13) . . . . no
C18 N2 C16 N1 1.70(19) . . . . no
C24 N2 C16 Al1 13.8(2) . . . . no
C24 N2 C16 N1 -175.21(15) . . . . no
C16 N2 C18 C17 -2.1(2) . . . . no
C16 N2 C18 C23 172.66(17) . . . . no
C24 N2 C18 C17 174.64(16) . . . . no
C24 N2 C18 C23 -10.6(3) . . . . no
C16 N2 C24 C25 117.05(18) . . . . no
C16 N2 C24 C26 -114.61(19) . . . . no
C18 N2 C24 C25 -59.3(2) . . . . no
C18 N2 C24 C26 69.0(2) . . . . no
Al1 C1 C2 C3 164.77(14) . . . . no
Al1 C1 C2 C7 -16.7(2) . . . . no
C6 C1 C2 C3 -6.4(3) . . . . no
C6 C1 C2 C7 172.18(16) . . . . no
Al1 C1 C6 C5 -165.74(14) . . . . no
Al1 C1 C6 C13 18.4(2) . . . . no
C2 C1 C6 C5 6.3(3) . . . . no
C2 C1 C6 C13 -169.53(16) . . . . no
C1 C2 C3 C4 1.4(3) . . . . no
C7 C2 C3 C4 -177.16(17) . . . . no
C1 C2 C7 C8 -124.03(18) . . . . no
C1 C2 C7 C9 111.31(19) . . . . no
C3 C2 C7 C8 54.6(2) . . . . no
C3 C2 C7 C9 -70.1(2) . . . . no
C2 C3 C4 C5 3.7(3) . . . . no
C2 C3 C4 C10 -176.44(17) . . . . no
C3 C4 C5 C6 -3.8(3) . . . . no
C10 C4 C5 C6 176.39(17) . . . . no
C3 C4 C10 C11 -164.24(17) . . . . no
C3 C4 C10 C12 71.0(2) . . . . no
C5 C4 C10 C11 15.6(3) . . . . no
C5 C4 C10 C12 -109.2(2) . . . . no
C4 C5 C6 C1 -1.3(3) . . . . no
C4 C5 C6 C13 174.68(16) . . . . no
C1 C6 C13 C14 -128.80(18) . . . . no
C1 C6 C13 C15 105.80(19) . . . . no
C5 C6 C13 C14 55.2(2) . . . . no
C5 C6 C13 C15 -70.2(2) . . . . no
N1 C17 C18 N2 1.6(2) . . . . no
N1 C17 C18 C23 -173.02(18) . . . . no
C22 C17 C18 N2 -177.76(18) . . . . no
C22 C17 C18 C23 7.7(3) . . . . no
