#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:02:08 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298096 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573180.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_1573180
loop_
_publ_author_name
'Lückert, Paula L'
'Gilmer, Jannik'
'Virovets, Alexander'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Donor-free 9,10-dihydro-9,10-dialuminaanthracenes.
;
_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              147
_journal_page_last               155
_journal_paper_doi               10.1039/d4sc06940d
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C38 H42 Al4 K N4 O, C8 H16 K O2'
_chemical_formula_sum            'C23 H29 Al2 K N2 O1.5'
_chemical_formula_weight         450.54
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-22 deposited with the CCDC.	2024-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.030(9)
_cell_angle_beta                 91.767(9)
_cell_angle_gamma                109.036(9)
_cell_formula_units_Z            4
_cell_length_a                   10.9074(12)
_cell_length_b                   12.1287(12)
_cell_length_c                   20.097(2)
_cell_measurement_reflns_used    2581
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7700
_cell_measurement_theta_min      3.1980
_cell_volume                     2511.9(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2042
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9521
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.389
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         9521
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1567
_refine_ls_R_factor_gt           0.1057
_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)+(0.1985P)²+3.2515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3841
_refine_ls_wR_factor_ref         0.3937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4260
_reflns_number_total             9521
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by -179.9387° 
around [-0.00 -0.00 1.00] (reciprocal) or [0.06 0.02 1.00] (direct)
;
_cod_data_source_file            d4sc06940d3.cif
_cod_data_source_block           K1mu-pz_wa3541
_cod_depositor_comments
'Adding full bibliography for 1573178--1573190.cif.'
_cod_original_cell_volume        2512.0(5)
_cod_original_formula_sum        'C23 H29 Al2 K N2 O1.50'
_cod_database_code               1573180
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.929
_shelx_estimated_absorpt_t_max   0.957
_oxdiff_twin_integration_method  simultaneous
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
K1 K 0.5146(7) 0.7549(5) 0.17665(14) 0.0967(13) Uani 1 1 d . . . . .
K2 K 1.0121(4) 1.2534(4) 0.31511(13) 0.0637(8) Uani 1 1 d . . . . .
Al1 Al 0.1878(4) 0.6382(4) 0.2876(2) 0.0432(11) Uani 1 1 d . . . . .
Al2 Al 0.1440(5) 0.4986(4) 0.1492(2) 0.0461(11) Uani 1 1 d . . . . .
N1 N 0.1882(11) 0.7246(10) 0.2030(6) 0.041(3) Uani 1 1 d . U . . .
N2 N 0.1711(12) 0.6653(11) 0.1444(6) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.2098(16) 0.7433(14) 0.3644(8) 0.057(4) Uani 1 1 d . . . . .
H1A H 0.168217 0.802017 0.354228 0.086 Uiso 1 1 calc R U . . .
H1B H 0.302565 0.782119 0.374189 0.086 Uiso 1 1 calc R U . . .
H1C H 0.169760 0.698306 0.403094 0.086 Uiso 1 1 calc R U . . .
C2 C 0.1206(19) 0.4302(18) 0.0583(10) 0.080(6) Uani 1 1 d . . . . .
H2A H 0.031373 0.377243 0.051798 0.120 Uiso 1 1 calc R U . . .
H2B H 0.181234 0.386723 0.052666 0.120 Uiso 1 1 calc R U . . .
H2C H 0.137520 0.492662 0.025484 0.120 Uiso 1 1 calc R U . . .
C11 C 0.3265(15) 0.5692(13) 0.2648(8) 0.048(4) Uani 1 1 d . . . . .
C12 C 0.3060(14) 0.5093(13) 0.1998(8) 0.046(4) Uani 1 1 d . . . . .
C13 C 0.4027(14) 0.4666(15) 0.1803(11) 0.069(5) Uani 1 1 d . . . . .
H13 H 0.393731 0.426301 0.138940 0.082 Uiso 1 1 calc R U . . .
C14 C 0.5191(14) 0.4828(14) 0.2230(11) 0.062(5) Uani 1 1 d . . . . .
H14 H 0.583164 0.450855 0.209388 0.074 Uiso 1 1 calc R U . . .
C15 C 0.5365(16) 0.5412(15) 0.2802(10) 0.065(5) Uani 1 1 d . . . . .
H15 H 0.613980 0.554142 0.306437 0.077 Uiso 1 1 calc R U . . .
C16 C 0.4399(13) 0.5830(12) 0.3011(9) 0.051(4) Uani 1 1 d . . . . .
H16 H 0.452551 0.623309 0.342626 0.061 Uiso 1 1 calc R U . . .
C21 C -0.0002(13) 0.4494(13) 0.2148(8) 0.043(4) Uani 1 1 d . . . . .
C22 C 0.0205(14) 0.5091(12) 0.2742(7) 0.040(3) Uani 1 1 d . . . . .
C23 C -0.0822(13) 0.4839(11) 0.3181(9) 0.047(4) Uani 1 1 d . . . . .
H23 H -0.069795 0.527629 0.358426 0.057 Uiso 1 1 calc R U . . .
C24 C -0.1992(15) 0.3996(14) 0.3057(8) 0.053(4) Uani 1 1 d . . . . .
H24 H -0.266555 0.385983 0.336692 0.063 Uiso 1 1 calc R U . . .
C25 C -0.2191(15) 0.3325(16) 0.2461(10) 0.062(5) Uani 1 1 d . . . . .
H25 H -0.298256 0.270953 0.237580 0.075 Uiso 1 1 calc R U . . .
C26 C -0.1218(16) 0.3579(13) 0.2007(10) 0.055(5) Uani 1 1 d . . . . .
H26 H -0.134646 0.315076 0.160058 0.066 Uiso 1 1 calc R U . . .
C31 C 0.1914(15) 0.8402(13) 0.1915(8) 0.048(4) Uani 1 1 d . . . . .
H31 H 0.199918 0.899208 0.224113 0.057 Uiso 1 1 calc R U . . .
C32 C 0.1796(15) 0.8505(14) 0.1224(10) 0.053(4) Uani 1 1 d . . . . .
H32 H 0.179233 0.918109 0.098651 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1686(17) 0.7426(15) 0.0959(9) 0.057(5) Uani 1 1 d . . . . .
H33 H 0.160396 0.724611 0.049611 0.069 Uiso 1 1 calc R U . . .
Al3 Al 0.8519(4) 0.8732(4) 0.2869(2) 0.0451(11) Uani 1 1 d . . . . .
Al4 Al 0.8806(4) 1.0129(4) 0.1512(3) 0.0491(12) Uani 1 1 d . . . . .
N4 N 0.8543(11) 0.8436(11) 0.1455(7) 0.044(3) Uani 1 1 d . . . . .
N43 N 0.8445(12) 0.7833(10) 0.2072(6) 0.046(3) Uani 1 1 d . . . . .
C3 C 0.8372(16) 0.7658(14) 0.3633(9) 0.062(4) Uani 1 1 d . . . . .
H3A H 0.761098 0.763087 0.388782 0.094 Uiso 1 1 calc R U . . .
H3B H 0.915453 0.793952 0.392113 0.094 Uiso 1 1 calc R U . . .
H3C H 0.827683 0.687371 0.346618 0.094 Uiso 1 1 calc R U . . .
C4 C 0.8929(19) 1.0757(17) 0.0594(8) 0.070(5) Uani 1 1 d . . . . .
H4A H 0.955698 1.050596 0.034946 0.105 Uiso 1 1 calc R U . . .
H4B H 0.921351 1.161139 0.061457 0.105 Uiso 1 1 calc R U . . .
H4C H 0.807650 1.046441 0.036463 0.105 Uiso 1 1 calc R U . . .
C41 C 0.7064(13) 0.9363(13) 0.2638(8) 0.046(4) Uani 1 1 d . . . . .
C42 C 0.7224(14) 1.0002(13) 0.2030(8) 0.050(4) Uani 1 1 d . . . . .
C43 C 0.6235(14) 1.0450(12) 0.1820(7) 0.044(4) Uani 1 1 d . . . . .
H43 H 0.630971 1.084585 0.140817 0.053 Uiso 1 1 calc R U . . .
C44 C 0.5167(16) 1.0328(15) 0.2195(10) 0.061(5) Uani 1 1 d . . . . .
H44 H 0.452117 1.064980 0.204835 0.073 Uiso 1 1 calc R U . . .
C45 C 0.5046(13) 0.9739(13) 0.2782(10) 0.058(5) Uani 1 1 d . . . . .
H45 H 0.431165 0.966413 0.304335 0.070 Uiso 1 1 calc R U . . .
C46 C 0.5971(15) 0.9242(14) 0.3010(9) 0.060(4) Uani 1 1 d . . . . .
H46 H 0.585435 0.882556 0.341625 0.072 Uiso 1 1 calc R U . . .
C51 C 1.0233(14) 1.0023(15) 0.2737(9) 0.053(4) Uani 1 1 d . . . . .
C52 C 1.0358(14) 1.0642(12) 0.2102(9) 0.045(4) Uani 1 1 d . . . . .
C53 C 1.1541(16) 1.1507(15) 0.2042(11) 0.065(5) Uani 1 1 d . . . . .
H53 H 1.168454 1.193229 0.163918 0.078 Uiso 1 1 calc R U . . .
C54 C 1.2544(16) 1.1806(15) 0.2527(10) 0.061(5) Uani 1 1 d . . . . .
H54 H 1.333256 1.240541 0.243682 0.073 Uiso 1 1 calc R U . . .
C55 C 1.2418(13) 1.1254(12) 0.3129(10) 0.060(5) Uani 1 1 d . . . . .
H55 H 1.310262 1.147877 0.345705 0.072 Uiso 1 1 calc R U . . .
C56 C 1.1265(14) 1.0356(13) 0.3253(8) 0.051(4) Uani 1 1 d . . . . .
H56 H 1.115397 0.996579 0.366823 0.061 Uiso 1 1 calc R U . . .
C61 C 0.8335(13) 0.6763(12) 0.1886(8) 0.042(4) Uani 1 1 d . . . . .
H61 H 0.825972 0.614950 0.219209 0.051 Uiso 1 1 calc R U . . .
C62 C 0.8341(16) 0.6617(14) 0.1216(8) 0.051(4) Uani 1 1 d . . . . .
H62 H 0.825536 0.592014 0.097462 0.061 Uiso 1 1 calc R U . . .
C63 C 0.8498(17) 0.7704(16) 0.0968(8) 0.061(5) Uani 1 1 d . . . . .
H63 H 0.856490 0.789886 0.050953 0.073 Uiso 1 1 calc R U . . .
O1 O 1.1568(13) 1.3437(15) 0.4231(7) 0.096(5) Uani 1 1 d . . . . .
C11T C 1.295(2) 1.375(2) 0.4400(14) 0.108(8) Uani 1 1 d . . . . .
H11A H 1.347239 1.388561 0.399521 0.129 Uiso 1 1 calc R U . . .
H11B H 1.313722 1.312990 0.466598 0.129 Uiso 1 1 calc R U . . .
C12T C 1.321(3) 1.486(3) 0.4806(15) 0.138(11) Uani 1 1 d . . . . .
H12A H 1.382087 1.487041 0.518444 0.165 Uiso 1 1 calc R U . . .
H12B H 1.361957 1.554565 0.452514 0.165 Uiso 1 1 calc R U . . .
C13T C 1.206(3) 1.491(2) 0.5039(15) 0.137(11) Uani 1 1 d . . . . .
H13A H 1.196551 1.567982 0.493413 0.165 Uiso 1 1 calc R U . . .
H13B H 1.204232 1.481577 0.552815 0.165 Uiso 1 1 calc R U . . .
C14T C 1.101(2) 1.396(2) 0.4708(13) 0.110(8) Uani 1 1 d . . . . .
H14A H 1.055047 1.338187 0.503976 0.132 Uiso 1 1 calc R U . . .
H14B H 1.036802 1.428044 0.448907 0.132 Uiso 1 1 calc R U . . .
O2 O 0.8537(13) 1.1590(14) 0.4185(8) 0.099(5) Uani 1 1 d . . . . .
C21T C 0.896(2) 1.086(2) 0.4650(15) 0.119(9) Uani 1 1 d . . . . .
H21A H 0.959536 1.054951 0.444396 0.143 Uiso 1 1 calc R U . . .
H21B H 0.937238 1.131272 0.505577 0.143 Uiso 1 1 calc R U . . .
C22T C 0.780(3) 0.993(3) 0.4810(14) 0.123(9) Uani 1 1 d . . . . .
H22A H 0.786420 0.964142 0.526583 0.148 Uiso 1 1 calc R U . . .
H22B H 0.761660 0.927511 0.448785 0.148 Uiso 1 1 calc R U . . .
C23T C 0.679(2) 1.055(2) 0.4752(12) 0.114(9) Uani 1 1 d . . . . .
H23A H 0.594928 0.999991 0.458193 0.137 Uiso 1 1 calc R U . . .
H23B H 0.665225 1.084285 0.519447 0.137 Uiso 1 1 calc R U . . .
C24T C 0.725(2) 1.153(2) 0.4291(13) 0.099(7) Uani 1 1 d . . . . .
H24A H 0.672864 1.137642 0.386898 0.119 Uiso 1 1 calc R U . . .
H24B H 0.721693 1.226457 0.449292 0.119 Uiso 1 1 calc R U . . .
O3 O 0.502(2) 0.7554(17) 0.0469(5) 0.104(4) Uani 1 1 d D . . . .
C31T C 0.534(4) 0.843(2) -0.0027(15) 0.169(12) Uani 1 1 d D U . . .
H31A H 0.617629 0.904577 0.008424 0.203 Uiso 1 1 calc R U . . .
H31B H 0.465253 0.878975 -0.008890 0.203 Uiso 1 1 calc R U . . .
C32T C 0.544(3) 0.774(3) -0.0633(13) 0.170(11) Uani 1 1 d D U . . .
H32A H 0.530894 0.812179 -0.105103 0.205 Uiso 1 1 calc R U . . .
H32B H 0.628000 0.758793 -0.063951 0.205 Uiso 1 1 calc R U . . .
C33T C 0.433(4) 0.664(4) -0.051(2) 0.25(2) Uani 1 1 d D U . . .
H33A H 0.348349 0.677740 -0.048361 0.297 Uiso 1 1 calc R U . . .
H33B H 0.426394 0.600851 -0.083648 0.297 Uiso 1 1 calc R U . . .
C34T C 0.490(4) 0.648(3) 0.0152(18) 0.202(17) Uani 1 1 d D U . . .
H34A H 0.431437 0.580667 0.039164 0.243 Uiso 1 1 calc R U . . .
H34B H 0.575559 0.636393 0.010929 0.243 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 K1 C41 125.6(6) . . ?
O3 K1 C11 124.7(5) . . ?
C41 K1 C11 109.6(3) . . ?
O3 K1 C42 99.6(5) . . ?
C41 K1 C42 26.9(4) . . ?
C11 K1 C42 134.8(4) . . ?
O3 K1 C12 98.6(5) . . ?
C41 K1 C12 135.4(4) . . ?
C11 K1 C12 27.2(4) . . ?
C42 K1 C12 161.8(3) . . ?
O3 K1 C46 141.8(6) . . ?
C41 K1 C46 26.0(4) . . ?
C11 K1 C46 89.4(4) . . ?
C42 K1 C46 45.7(4) . . ?
C12 K1 C46 116.6(4) . . ?
O3 K1 C16 141.8(6) . . ?
C41 K1 C16 90.1(4) . . ?
C11 K1 C16 25.2(4) . . ?
C42 K1 C16 117.0(4) . . ?
C12 K1 C16 45.5(4) . . ?
C46 K1 C16 76.3(3) . . ?
O3 K1 C13 92.0(6) . . ?
C41 K1 C13 133.0(5) . . ?
C11 K1 C13 44.3(5) . . ?
C42 K1 C13 154.5(5) . . ?
C12 K1 C13 24.6(4) . . ?
C46 K1 C13 126.2(5) . . ?
C16 K1 C13 50.1(5) . . ?
O3 K1 C43 91.1(5) . . ?
C41 K1 C43 44.9(4) . . ?
C11 K1 C43 132.7(4) . . ?
C42 K1 C43 25.0(4) . . ?
C12 K1 C43 153.6(5) . . ?
C46 K1 C43 50.7(4) . . ?
C16 K1 C43 126.7(4) . . ?
C13 K1 C43 176.8(4) . . ?
O3 K1 C45 125.9(6) . . ?
C41 K1 C45 43.9(4) . . ?
C11 K1 C45 91.7(4) . . ?
C42 K1 C45 50.5(4) . . ?
C12 K1 C45 116.2(4) . . ?
C46 K1 C45 24.4(4) . . ?
C16 K1 C45 88.2(5) . . ?
C13 K1 C45 135.6(5) . . ?
C43 K1 C45 41.3(4) . . ?
O3 K1 C15 129.0(6) . . ?
C41 K1 C15 90.6(4) . . ?
C11 K1 C15 43.7(4) . . ?
C42 K1 C15 115.3(4) . . ?
C12 K1 C15 51.8(4) . . ?
C46 K1 C15 86.7(5) . . ?
C16 K1 C15 24.0(4) . . ?
C13 K1 C15 42.6(5) . . ?
C43 K1 C15 134.9(4) . . ?
C45 K1 C15 105.0(3) . . ?
O3 K1 C14 106.8(6) . . ?
C41 K1 C14 109.0(5) . . ?
C11 K1 C14 50.0(4) . . ?
C42 K1 C14 129.7(5) . . ?
C12 K1 C14 43.9(4) . . ?
C46 K1 C14 108.8(5) . . ?
C16 K1 C14 40.9(5) . . ?
C13 K1 C14 25.0(4) . . ?
C43 K1 C14 153.6(4) . . ?
C45 K1 C14 127.1(5) . . ?
C15 K1 C14 22.3(4) . . ?
O1 K2 O2 76.2(4) . . ?
O1 K2 C21 111.4(5) . 1_665 ?
O2 K2 C21 129.4(4) . 1_665 ?
O1 K2 C26 133.8(5) . 1_665 ?
O2 K2 C26 114.2(5) . 1_665 ?
C21 K2 C26 26.4(4) 1_665 1_665 ?
O1 K2 C22 88.9(5) . 1_665 ?
O2 K2 C22 115.0(4) . 1_665 ?
C21 K2 C22 25.0(4) 1_665 1_665 ?
C26 K2 C22 45.2(4) 1_665 1_665 ?
O1 K2 C52 130.4(4) . . ?
O2 K2 C52 113.7(5) . . ?
C21 K2 C52 98.8(3) 1_665 . ?
C26 K2 C52 88.4(4) 1_665 . ?
C22 K2 C52 123.0(4) 1_665 . ?
O1 K2 C51 113.5(5) . . ?
O2 K2 C51 91.1(5) . . ?
C21 K2 C51 125.2(4) 1_665 . ?
C26 K2 C51 111.2(4) 1_665 . ?
C22 K2 C51 149.6(3) 1_665 . ?
C52 K2 C51 26.6(4) . . ?
O1 K2 C53 115.3(5) . . ?
O2 K2 C53 134.6(5) . . ?
C21 K2 C53 89.1(5) 1_665 . ?
C26 K2 C53 89.7(4) 1_665 . ?
C22 K2 C53 109.2(4) 1_665 . ?
C52 K2 C53 24.8(4) . . ?
C51 K2 C53 43.5(5) . . ?
O1 K2 C25 127.8(5) . 1_665 ?
O2 K2 C25 89.6(4) . 1_665 ?
C21 K2 C25 44.9(4) 1_665 1_665 ?
C26 K2 C25 24.8(4) 1_665 1_665 ?
C22 K2 C25 52.1(4) 1_665 1_665 ?
C52 K2 C25 101.4(5) . 1_665 ?
C51 K2 C25 116.7(5) . 1_665 ?
C53 K2 C25 110.3(5) . 1_665 ?
O1 K2 C56 87.7(5) . . ?
O2 K2 C56 88.7(4) . . ?
C21 K2 C56 139.7(4) 1_665 . ?
C26 K2 C56 134.9(4) 1_665 . ?
C22 K2 C56 154.5(4) 1_665 . ?
C52 K2 C56 46.6(4) . . ?
C51 K2 C56 26.1(4) . . ?
C53 K2 C56 50.7(5) . . ?
C25 K2 C56 142.7(5) 1_665 . ?
O1 K2 C23 86.3(5) . 1_665 ?
O2 K2 C23 90.3(4) . 1_665 ?
C21 K2 C23 43.3(4) 1_665 1_665 ?
C26 K2 C23 50.6(4) 1_665 1_665 ?
C22 K2 C23 25.0(3) 1_665 1_665 ?
C52 K2 C23 138.8(4) . 1_665 ?
C51 K2 C23 159.8(4) . 1_665 ?
C53 K2 C23 132.3(5) . 1_665 ?
C25 K2 C23 43.2(4) 1_665 1_665 ?
C56 K2 C23 174.0(4) . 1_665 ?
O1 K2 C54 90.8(5) . . ?
O2 K2 C54 130.3(5) . . ?
C21 K2 C54 100.2(4) 1_665 . ?
C26 K2 C54 109.3(5) 1_665 . ?
C22 K2 C54 112.4(4) 1_665 . ?
C52 K2 C54 44.4(4) . . ?
C51 K2 C54 50.4(4) . . ?
C53 K2 C54 24.6(5) . . ?
C25 K2 C54 132.5(4) 1_665 . ?
C56 K2 C54 42.4(4) . . ?
C23 K2 C54 137.3(4) 1_665 . ?
C1 Al1 C22 118.8(6) . . ?
C1 Al1 N1 110.3(6) . . ?
C22 Al1 N1 99.6(5) . . ?
C1 Al1 C11 121.1(7) . . ?
C22 Al1 C11 105.4(6) . . ?
N1 Al1 C11 97.6(6) . . ?
N2 Al2 C12 97.4(6) . . ?
N2 Al2 C2 109.9(8) . . ?
C12 Al2 C2 117.6(8) . . ?
N2 Al2 C21 100.6(6) . . ?
C12 Al2 C21 106.4(6) . . ?
C2 Al2 C21 121.1(7) . . ?
N2 N1 C31 109.9(12) . . ?
N2 N1 Al1 118.7(9) . . ?
C31 N1 Al1 131.1(11) . . ?
N1 N2 C33 106.5(12) . . ?
N1 N2 Al2 116.9(9) . . ?
C33 N2 Al2 136.4(12) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al2 C2 H2A 109.5 . . ?
Al2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C16 C11 C12 119.3(14) . . ?
C16 C11 Al1 126.1(12) . . ?
C12 C11 Al1 114.3(11) . . ?
C16 C11 K1 81.6(9) . . ?
C12 C11 K1 78.0(8) . . ?
Al1 C11 K1 104.7(6) . . ?
C13 C12 C11 116.3(16) . . ?
C13 C12 Al2 126.9(14) . . ?
C11 C12 Al2 116.8(10) . . ?
C13 C12 K1 84.2(10) . . ?
C11 C12 K1 74.8(8) . . ?
Al2 C12 K1 109.5(6) . . ?
C12 C13 C14 120.6(19) . . ?
C12 C13 K1 71.2(10) . . ?
C14 C13 K1 82.7(9) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
K1 C13 H13 117.0 . . ?
C15 C14 C13 121.3(16) . . ?
C15 C14 K1 76.5(10) . . ?
C13 C14 K1 72.3(9) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
K1 C14 H14 123.3 . . ?
C14 C15 C16 118.9(16) . . ?
C14 C15 K1 81.2(11) . . ?
C16 C15 K1 70.6(9) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
K1 C15 H15 118.5 . . ?
C11 C16 C15 123.4(17) . . ?
C11 C16 K1 73.2(9) . . ?
C15 C16 K1 85.3(11) . . ?
C11 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
K1 C16 H16 113.0 . . ?
C22 C21 C26 120.2(15) . . ?
C22 C21 Al2 116.9(10) . . ?
C26 C21 Al2 122.9(12) . . ?
C22 C21 K2 78.8(9) . 1_445 ?
C26 C21 K2 77.4(9) . 1_445 ?
Al2 C21 K2 115.8(6) . 1_445 ?
C21 C22 C23 118.0(14) . . ?
C21 C22 Al1 117.3(10) . . ?
C23 C22 Al1 124.3(11) . . ?
C21 C22 K2 76.3(8) . 1_445 ?
C23 C22 K2 81.4(8) . 1_445 ?
Al1 C22 K2 117.8(6) . 1_445 ?
C24 C23 C22 123.2(16) . . ?
C24 C23 K2 80.4(8) . 1_445 ?
C22 C23 K2 73.6(7) . 1_445 ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
K2 C23 H23 118.2 1_445 . ?
C23 C24 C25 119.2(15) . . ?
C23 C24 K2 75.8(8) . 1_445 ?
C25 C24 K2 74.2(8) . 1_445 ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
K2 C24 H24 120.8 1_445 . ?
C26 C25 C24 119.0(16) . . ?
C26 C25 K2 74.2(9) . 1_445 ?
C24 C25 K2 81.0(9) . 1_445 ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
K2 C25 H25 115.0 1_445 . ?
C25 C26 C21 120.2(17) . . ?
C25 C26 K2 81.0(10) . 1_445 ?
C21 C26 K2 76.2(9) . 1_445 ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
K2 C26 H26 113.3 1_445 . ?
C32 C31 N1 106.2(14) . . ?
C32 C31 H31 126.9 . . ?
N1 C31 H31 126.9 . . ?
C33 C32 C31 106.0(15) . . ?
C33 C32 H32 127.0 . . ?
C31 C32 H32 127.0 . . ?
N2 C33 C32 111.4(16) . . ?
N2 C33 H33 124.3 . . ?
C32 C33 H33 124.3 . . ?
N43 Al3 C3 107.1(6) . . ?
N43 Al3 C41 98.7(6) . . ?
C3 Al3 C41 120.1(7) . . ?
N43 Al3 C51 99.4(6) . . ?
C3 Al3 C51 119.0(7) . . ?
C41 Al3 C51 108.3(6) . . ?
C52 Al4 N4 100.2(5) . . ?
C52 Al4 C4 118.2(8) . . ?
N4 Al4 C4 108.5(8) . . ?
C52 Al4 C42 109.9(7) . . ?
N4 Al4 C42 96.8(6) . . ?
C4 Al4 C42 119.1(8) . . ?
C63 N4 N43 108.8(12) . . ?
C63 N4 Al4 134.6(12) . . ?
N43 N4 Al4 116.5(9) . . ?
C61 N43 N4 103.2(12) . . ?
C61 N43 Al3 140.0(11) . . ?
N4 N43 Al3 116.8(8) . . ?
Al3 C3 H3A 109.5 . . ?
Al3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al4 C4 H4A 109.5 . . ?
Al4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Al4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C46 C41 C42 119.2(14) . . ?
C46 C41 Al3 126.6(13) . . ?
C42 C41 Al3 114.2(11) . . ?
C46 C41 K1 82.7(9) . . ?
C42 C41 K1 81.3(9) . . ?
Al3 C41 K1 106.4(6) . . ?
C43 C42 C41 118.1(14) . . ?
C43 C42 Al4 124.4(12) . . ?
C41 C42 Al4 117.4(11) . . ?
C43 C42 K1 85.3(9) . . ?
C41 C42 K1 71.9(8) . . ?
Al4 C42 K1 109.3(7) . . ?
C44 C43 C42 121.8(14) . . ?
C44 C43 K1 84.3(10) . . ?
C42 C43 K1 69.7(8) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
K1 C43 H43 117.3 . . ?
C45 C44 C43 119.2(14) . . ?
C45 C44 K1 74.8(10) . . ?
C43 C44 K1 72.5(9) . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
K1 C44 H44 123.8 . . ?
C44 C45 C46 121.9(16) . . ?
C44 C45 K1 82.2(11) . . ?
C46 C45 K1 68.5(10) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
K1 C45 H45 121.1 . . ?
C41 C46 C45 119.6(17) . . ?
C41 C46 K1 71.3(10) . . ?
C45 C46 K1 87.1(11) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
K1 C46 H46 111.7 . . ?
C56 C51 C52 121.5(14) . . ?
C56 C51 Al3 122.3(13) . . ?
C52 C51 Al3 116.2(11) . . ?
C56 C51 K2 79.8(8) . . ?
C52 C51 K2 76.5(8) . . ?
Al3 C51 K2 112.4(6) . . ?
C53 C52 C51 113.5(16) . . ?
C53 C52 Al4 132.0(14) . . ?
C51 C52 Al4 114.5(11) . . ?
C53 C52 K2 78.8(10) . . ?
C51 C52 K2 76.9(9) . . ?
Al4 C52 K2 110.3(5) . . ?
C52 C53 C54 125.2(19) . . ?
C52 C53 K2 76.4(9) . . ?
C54 C53 K2 81.9(11) . . ?
C52 C53 H53 117.4 . . ?
C54 C53 H53 117.4 . . ?
K2 C53 H53 114.2 . . ?
C55 C54 C53 121.6(15) . . ?
C55 C54 K2 79.1(9) . . ?
C53 C54 K2 73.6(10) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
K2 C54 H54 118.9 . . ?
C54 C55 C56 119.0(15) . . ?
C54 C55 K2 77.1(9) . . ?
C56 C55 K2 74.7(8) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
K2 C55 H55 118.6 . . ?
C55 C56 C51 119.2(16) . . ?
C55 C56 K2 80.9(8) . . ?
C51 C56 K2 74.1(8) . . ?
C55 C56 H56 120.4 . . ?
C51 C56 H56 120.4 . . ?
K2 C56 H56 115.3 . . ?
N43 C61 C62 113.8(14) . . ?
N43 C61 H61 123.1 . . ?
C62 C61 H61 123.1 . . ?
C61 C62 C63 104.1(15) . . ?
C61 C62 H62 127.9 . . ?
C63 C62 H62 127.9 . . ?
N4 C63 C62 110.1(14) . . ?
N4 C63 H63 125.0 . . ?
C62 C63 H63 125.0 . . ?
C14T O1 C11T 108.0(16) . . ?
C14T O1 K2 116.9(12) . . ?
C11T O1 K2 133.7(13) . . ?
O1 C11T C12T 102.4(19) . . ?
O1 C11T H11A 111.3 . . ?
C12T C11T H11A 111.3 . . ?
O1 C11T H11B 111.3 . . ?
C12T C11T H11B 111.3 . . ?
H11A C11T H11B 109.2 . . ?
C13T C12T C11T 109(2) . . ?
C13T C12T H12A 109.9 . . ?
C11T C12T H12A 109.9 . . ?
C13T C12T H12B 109.9 . . ?
C11T C12T H12B 109.9 . . ?
H12A C12T H12B 108.3 . . ?
C12T C13T C14T 107(2) . . ?
C12T C13T H13A 110.3 . . ?
C14T C13T H13A 110.3 . . ?
C12T C13T H13B 110.3 . . ?
C14T C13T H13B 110.3 . . ?
H13A C13T H13B 108.5 . . ?
O1 C14T C13T 108(2) . . ?
O1 C14T K2 42.2(9) . . ?
C13T C14T K2 140.8(18) . . ?
O1 C14T H14A 110.2 . . ?
C13T C14T H14A 110.2 . . ?
K2 C14T H14A 105.2 . . ?
O1 C14T H14B 110.2 . . ?
C13T C14T H14B 110.2 . . ?
K2 C14T H14B 72.8 . . ?
H14A C14T H14B 108.5 . . ?
C24T O2 C21T 111.4(18) . . ?
C24T O2 K2 130.1(14) . . ?
C21T O2 K2 117.6(13) . . ?
C22T C21T O2 105(2) . . ?
C22T C21T H21A 110.7 . . ?
O2 C21T H21A 110.7 . . ?
C22T C21T H21B 110.7 . . ?
O2 C21T H21B 110.7 . . ?
H21A C21T H21B 108.8 . . ?
C21T C22T C23T 101(2) . . ?
C21T C22T H22A 111.5 . . ?
C23T C22T H22A 111.5 . . ?
C21T C22T H22B 111.5 . . ?
C23T C22T H22B 111.5 . . ?
H22A C22T H22B 109.4 . . ?
C24T C23T C22T 109(2) . . ?
C24T C23T H23A 110.0 . . ?
C22T C23T H23A 110.0 . . ?
C24T C23T H23B 110.0 . . ?
C22T C23T H23B 110.0 . . ?
H23A C23T H23B 108.4 . . ?
O2 C24T C23T 103(2) . . ?
O2 C24T H24A 111.1 . . ?
C23T C24T H24A 111.1 . . ?
O2 C24T H24B 111.1 . . ?
C23T C24T H24B 111.1 . . ?
H24A C24T H24B 109.0 . . ?
C34T O3 C31T 107(2) . . ?
C34T O3 K1 115.6(18) . . ?
C31T O3 K1 135.1(16) . . ?
O3 C31T C32T 101.7(18) . . ?
O3 C31T H31A 111.4 . . ?
C32T C31T H31A 111.4 . . ?
O3 C31T H31B 111.4 . . ?
C32T C31T H31B 111.4 . . ?
H31A C31T H31B 109.3 . . ?
C33T C32T C31T 99(3) . . ?
C33T C32T H32A 112.0 . . ?
C31T C32T H32A 112.0 . . ?
C33T C32T H32B 112.0 . . ?
C31T C32T H32B 112.0 . . ?
H32A C32T H32B 109.6 . . ?
C34T C33T C32T 92(3) . . ?
C34T C33T H33A 113.3 . . ?
C32T C33T H33A 113.3 . . ?
C34T C33T H33B 113.3 . . ?
C32T C33T H33B 113.3 . . ?
H33A C33T H33B 110.7 . . ?
O3 C34T C33T 101(3) . . ?
O3 C34T K1 42.7(13) . . ?
C33T C34T K1 139(3) . . ?
O3 C34T H34A 111.7 . . ?
C33T C34T H34A 111.7 . . ?
K1 C34T H34A 77.5 . . ?
O3 C34T H34B 111.7 . . ?
C33T C34T H34B 111.7 . . ?
K1 C34T H34B 101.5 . . ?
H34A C34T H34B 109.4 . . ?
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
K1 O3 2.607(10) . ?
K1 C41 3.009(15) . ?
K1 C11 3.104(16) . ?
K1 C42 3.130(16) . ?
K1 C12 3.147(16) . ?
K1 C46 3.151(18) . ?
K1 C16 3.208(16) . ?
K1 C13 3.308(17) . ?
K1 C43 3.327(15) . ?
K1 C45 3.381(18) . ?
K1 C15 3.389(19) . ?
K1 C14 3.445(17) . ?
K2 O1 2.656(15) . ?
K2 O2 2.747(16) . ?
K2 C21 3.150(15) 1_665 ?
K2 C26 3.166(16) 1_665 ?
K2 C22 3.181(14) 1_665 ?
K2 C52 3.193(15) . ?
K2 C51 3.198(16) . ?
K2 C53 3.223(18) . ?
K2 C25 3.250(16) 1_665 ?
K2 C56 3.274(14) . ?
K2 C23 3.279(14) 1_665 ?
K2 C54 3.327(18) . ?
Al1 C1 1.959(15) . ?
Al1 C22 1.991(16) . ?
Al1 N1 1.997(12) . ?
Al1 C11 2.016(16) . ?
Al2 N2 1.947(14) . ?
Al2 C12 1.978(16) . ?
Al2 C2 1.980(19) . ?
Al2 C21 2.022(16) . ?
N1 N2 1.356(17) . ?
N1 C31 1.410(17) . ?
N2 C33 1.36(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C16 1.378(19) . ?
C11 C12 1.47(2) . ?
C12 C13 1.38(2) . ?
C13 C14 1.47(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.33(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.37(2) . ?
C21 C26 1.44(2) . ?
C22 C23 1.401(19) . ?
C23 C24 1.37(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.42(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.38(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.40(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.38(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
Al3 N43 1.922(14) . ?
Al3 C3 1.991(17) . ?
Al3 C41 2.017(15) . ?
Al3 C51 2.034(18) . ?
Al4 C52 1.962(17) . ?
Al4 N4 1.982(13) . ?
Al4 C4 1.989(17) . ?
Al4 C42 2.006(16) . ?
N4 C63 1.31(2) . ?
N4 N43 1.428(17) . ?
N43 C61 1.316(18) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C41 C46 1.39(2) . ?
C41 C42 1.43(2) . ?
C42 C43 1.41(2) . ?
C43 C44 1.37(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.37(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.40(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C51 C56 1.46(2) . ?
C51 C52 1.47(2) . ?
C52 C53 1.38(2) . ?
C53 C54 1.40(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.37(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.40(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C62 1.36(2) . ?
C61 H61 0.9500 . ?
C62 C63 1.37(2) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
O1 C14T 1.41(3) . ?
O1 C11T 1.46(2) . ?
C11T C12T 1.52(3) . ?
C11T H11A 0.9900 . ?
C11T H11B 0.9900 . ?
C12T C13T 1.38(3) . ?
C12T H12A 0.9900 . ?
C12T H12B 0.9900 . ?
C13T C14T 1.48(3) . ?
C13T H13A 0.9900 . ?
C13T H13B 0.9900 . ?
C14T H14A 0.9900 . ?
C14T H14B 0.9900 . ?
O2 C24T 1.40(2) . ?
O2 C21T 1.45(3) . ?
C21T C22T 1.44(3) . ?
C21T H21A 0.9900 . ?
C21T H21B 0.9900 . ?
C22T C23T 1.53(3) . ?
C22T H22A 0.9900 . ?
C22T H22B 0.9900 . ?
C23T C24T 1.47(4) . ?
C23T H23A 0.9900 . ?
C23T H23B 0.9900 . ?
C24T H24A 0.9900 . ?
C24T H24B 0.9900 . ?
O3 C34T 1.42(2) . ?
O3 C31T 1.42(2) . ?
C31T C32T 1.506(10) . ?
C31T H31A 0.9900 . ?
C31T H31B 0.9900 . ?
C32T C33T 1.504(10) . ?
C32T H32A 0.9900 . ?
C32T H32B 0.9900 . ?
C33T C34T 1.500(10) . ?
C33T H33A 0.9900 . ?
C33T H33B 0.9900 . ?
C34T H34A 0.9900 . ?
C34T H34B 0.9900 . ?
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
C31 N1 N2 C33 2.3(15) . . . . ?
Al1 N1 N2 C33 176.9(10) . . . . ?
C31 N1 N2 Al2 -173.2(9) . . . . ?
Al1 N1 N2 Al2 1.3(13) . . . . ?
C16 C11 C12 C13 2(2) . . . . ?
Al1 C11 C12 C13 176.3(12) . . . . ?
K1 C11 C12 C13 75.4(13) . . . . ?
C16 C11 C12 Al2 -177.6(11) . . . . ?
Al1 C11 C12 Al2 -3.5(15) . . . . ?
K1 C11 C12 Al2 -104.4(9) . . . . ?
C16 C11 C12 K1 -73.2(13) . . . . ?
Al1 C11 C12 K1 100.9(9) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
Al2 C12 C13 C14 179.1(11) . . . . ?
K1 C12 C13 C14 69.0(15) . . . . ?
C11 C12 C13 K1 -69.8(12) . . . . ?
Al2 C12 C13 K1 110.0(12) . . . . ?
C12 C13 C14 C15 -2(3) . . . . ?
K1 C13 C14 C15 61.2(16) . . . . ?
C12 C13 C14 K1 -63.0(14) . . . . ?
C13 C14 C15 C16 3(3) . . . . ?
K1 C14 C15 C16 62.0(15) . . . . ?
C13 C14 C15 K1 -59.2(15) . . . . ?
C12 C11 C16 C15 -1(2) . . . . ?
Al1 C11 C16 C15 -174.6(13) . . . . ?
K1 C11 C16 C15 -72.5(15) . . . . ?
C12 C11 C16 K1 71.2(12) . . . . ?
Al1 C11 C16 K1 -102.1(11) . . . . ?
C14 C15 C16 C11 -1(3) . . . . ?
K1 C15 C16 C11 66.4(14) . . . . ?
C14 C15 C16 K1 -67.7(16) . . . . ?
C26 C21 C22 C23 -4(2) . . . . ?
Al2 C21 C22 C23 174.3(10) . . . . ?
K2 C21 C22 C23 -72.3(11) 1_445 . . . ?
C26 C21 C22 Al1 -177.4(11) . . . . ?
Al2 C21 C22 Al1 1.1(15) . . . . ?
K2 C21 C22 Al1 114.5(8) 1_445 . . . ?
C26 C21 C22 K2 68.1(13) . . . 1_445 ?
Al2 C21 C22 K2 -113.3(8) . . . 1_445 ?
C21 C22 C23 C24 3(2) . . . . ?
Al1 C22 C23 C24 175.7(11) . . . . ?
K2 C22 C23 C24 -66.4(13) 1_445 . . . ?
C21 C22 C23 K2 69.4(11) . . . 1_445 ?
Al1 C22 C23 K2 -117.9(10) . . . 1_445 ?
C22 C23 C24 C25 1(2) . . . . ?
K2 C23 C24 C25 -62.4(13) 1_445 . . . ?
C22 C23 C24 K2 63.1(13) . . . 1_445 ?
C23 C24 C25 C26 -3(2) . . . . ?
K2 C24 C25 C26 -66.2(13) 1_445 . . . ?
C23 C24 C25 K2 63.2(13) . . . 1_445 ?
C24 C25 C26 C21 2(2) . . . . ?
K2 C25 C26 C21 -68.2(13) 1_445 . . . ?
C24 C25 C26 K2 69.9(13) . . . 1_445 ?
C22 C21 C26 C25 2(2) . . . . ?
Al2 C21 C26 C25 -176.5(11) . . . . ?
K2 C21 C26 C25 70.8(13) 1_445 . . . ?
C22 C21 C26 K2 -68.8(13) . . . 1_445 ?
Al2 C21 C26 K2 112.7(10) . . . 1_445 ?
N2 N1 C31 C32 -1.8(16) . . . . ?
Al1 N1 C31 C32 -175.5(10) . . . . ?
N1 C31 C32 C33 0.6(18) . . . . ?
N1 N2 C33 C32 -2.0(18) . . . . ?
Al2 N2 C33 C32 172.3(12) . . . . ?
C31 C32 C33 N2 1(2) . . . . ?
C63 N4 N43 C61 -0.6(15) . . . . ?
Al4 N4 N43 C61 -177.3(9) . . . . ?
C63 N4 N43 Al3 178.9(11) . . . . ?
Al4 N4 N43 Al3 2.2(12) . . . . ?
C46 C41 C42 C43 -2(2) . . . . ?
Al3 C41 C42 C43 178.3(12) . . . . ?
K1 C41 C42 C43 74.2(13) . . . . ?
C46 C41 C42 Al4 -179.3(12) . . . . ?
Al3 C41 C42 Al4 1.3(15) . . . . ?
K1 C41 C42 Al4 -102.8(9) . . . . ?
C46 C41 C42 K1 -76.5(13) . . . . ?
Al3 C41 C42 K1 104.1(9) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
Al4 C42 C43 C44 179.5(13) . . . . ?
K1 C42 C43 C44 69.3(15) . . . . ?
C41 C42 C43 K1 -66.5(12) . . . . ?
Al4 C42 C43 K1 110.2(12) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
K1 C43 C44 C45 60.6(16) . . . . ?
C42 C43 C44 K1 -61.8(14) . . . . ?
C43 C44 C45 C46 -1(3) . . . . ?
K1 C44 C45 C46 58.6(14) . . . . ?
C43 C44 C45 K1 -59.4(16) . . . . ?
C42 C41 C46 C45 0(2) . . . . ?
Al3 C41 C46 C45 179.7(12) . . . . ?
K1 C41 C46 C45 -75.2(15) . . . . ?
C42 C41 C46 K1 75.7(13) . . . . ?
Al3 C41 C46 K1 -105.0(12) . . . . ?
C44 C45 C46 C41 1(2) . . . . ?
K1 C45 C46 C41 66.5(14) . . . . ?
C44 C45 C46 K1 -65.4(16) . . . . ?
C56 C51 C52 C53 2(2) . . . . ?
Al3 C51 C52 C53 -180.0(11) . . . . ?
K2 C51 C52 C53 71.4(12) . . . . ?
C56 C51 C52 Al4 -175.5(11) . . . . ?
Al3 C51 C52 Al4 2.0(14) . . . . ?
K2 C51 C52 Al4 -106.6(8) . . . . ?
C56 C51 C52 K2 -68.9(12) . . . . ?
Al3 C51 C52 K2 108.6(8) . . . . ?
C51 C52 C53 C54 -1(2) . . . . ?
Al4 C52 C53 C54 176.8(13) . . . . ?
K2 C52 C53 C54 69.5(17) . . . . ?
C51 C52 C53 K2 -70.3(12) . . . . ?
Al4 C52 C53 K2 107.3(13) . . . . ?
C52 C53 C54 C55 -1(3) . . . . ?
K2 C53 C54 C55 65.7(16) . . . . ?
C52 C53 C54 K2 -66.9(16) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
K2 C54 C55 C56 64.2(12) . . . . ?
C53 C54 C55 K2 -62.9(16) . . . . ?
C54 C55 C56 C51 0(2) . . . . ?
K2 C55 C56 C51 65.9(11) . . . . ?
C54 C55 C56 K2 -65.5(13) . . . . ?
C52 C51 C56 C55 -2(2) . . . . ?
Al3 C51 C56 C55 -179.9(10) . . . . ?
K2 C51 C56 C55 -69.7(12) . . . . ?
C52 C51 C56 K2 67.2(12) . . . . ?
Al3 C51 C56 K2 -110.2(10) . . . . ?
N4 N43 C61 C62 -0.6(17) . . . . ?
Al3 N43 C61 C62 -179.9(12) . . . . ?
N43 C61 C62 C63 1(2) . . . . ?
N43 N4 C63 C62 1.5(18) . . . . ?
Al4 N4 C63 C62 177.4(11) . . . . ?
C61 C62 C63 N4 -2(2) . . . . ?
C14T O1 C11T C12T -23(3) . . . . ?
K2 O1 C11T C12T 142.0(19) . . . . ?
O1 C11T C12T C13T 20(3) . . . . ?
C11T C12T C13T C14T -9(4) . . . . ?
C11T O1 C14T C13T 19(3) . . . . ?
K2 O1 C14T C13T -149.3(18) . . . . ?
C11T O1 C14T K2 168(2) . . . . ?
C12T C13T C14T O1 -6(3) . . . . ?
C12T C13T C14T K2 -39(4) . . . . ?
C24T O2 C21T C22T 29(3) . . . . ?
K2 O2 C21T C22T -141.8(17) . . . . ?
O2 C21T C22T C23T -31(3) . . . . ?
C21T C22T C23T C24T 26(3) . . . . ?
C21T O2 C24T C23T -11(2) . . . . ?
K2 O2 C24T C23T 157.6(15) . . . . ?
C22T C23T C24T O2 -9(2) . . . . ?
C34T O3 C31T C32T -2(4) . . . . ?
K1 O3 C31T C32T 161(2) . . . . ?
O3 C31T C32T C33T 39(3) . . . . ?
C31T C32T C33T C34T -57(3) . . . . ?
C31T O3 C34T C33T -35(4) . . . . ?
K1 O3 C34T C33T 158(2) . . . . ?
C31T O3 C34T K1 167(3) . . . . ?
C32T C33T C34T O3 57(3) . . . . ?
C32T C33T C34T K1 79(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5461 346 24301 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4539 291 24301 nmt -0.9998 -0.0005 -0.0002 -0.0014 -1.0001 0.0001 0.1174
0.0332 1.0044
