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#$Date: 2024-08-05 21:56:26 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716325.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_7716325
loop_
_publ_author_name
'Kobayashi, Fumiya'
'Yoshida, Azuki'
'Gemba, Misato'
'Takatsu, Yuta'
'Tadokoro, Makoto'
_publ_section_title
;
 Solvent vapour-responsive structural transformations in molecular
 crystals composed of a luminescent mononuclear aluminium(III) complex.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11689
_journal_page_last               11696
_journal_paper_doi               10.1039/d4dt00747f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C18 H18 Al N O5, C3 H6 O'
_chemical_formula_sum            'C21 H24 Al N O6'
_chemical_formula_weight         413.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-02-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2024-03-04 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5632(7)
_cell_length_b                   8.3967(2)
_cell_length_c                   23.2444(7)
_cell_measurement_reflns_used    9938
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.64
_cell_volume                     4013.4(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.645
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1780 before and 0.0734 after correction.
The Ratio of minimum to maximum transmission is 0.8946.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0407
_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)+(0.0353P)²+3.0752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3206
_reflns_number_total             4098
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00747f2.cif
_cod_data_source_block           Alsap_Me2CO
_cod_depositor_comments
'Adding full bibliography for 7716325--7716327.cif.'
_cod_database_code               7716325
_shelx_shelxl_version_number     2018/1
_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_max   0.946
_shelx_estimated_absorpt_t_min   0.934
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C9(H9), C7(H7), C5(H5), C4(H4), C3(H3), C2(H2),
 C16(H16)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-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
Al1 Al 0.41573(2) 0.61671(6) 0.43532(2) 0.02108(14) Uani 1 1 d . . . . .
O2 O 0.42484(6) 0.60595(15) 0.51571(5) 0.0241(3) Uani 1 1 d . . . . .
N1 N 0.33320(7) 0.49537(17) 0.45125(6) 0.0221(3) Uani 1 1 d . . . . .
C13 C 0.37550(9) 0.5356(2) 0.54386(8) 0.0244(4) Uani 1 1 d . . . . .
C12 C 0.37305(9) 0.5239(2) 0.60384(8) 0.0310(4) Uani 1 1 d . . . . .
H12 H 0.406169 0.570955 0.626706 0.037 Uiso 1 1 calc R U . . .
O1 O 0.39982(6) 0.60633(16) 0.35791(5) 0.0272(3) Uani 1 1 d . . . . .
O3 O 0.49586(6) 0.71809(15) 0.42679(5) 0.0267(3) Uani 1 1 d . . . . .
C11 C 0.32195(10) 0.4432(3) 0.62978(8) 0.0359(5) Uani 1 1 d . . . . .
H11 H 0.320602 0.434893 0.670522 0.043 Uiso 1 1 calc R U . . .
C10 C 0.27288(10) 0.3744(3) 0.59732(9) 0.0356(5) Uani 1 1 d . . . . .
H10 H 0.238667 0.318041 0.615736 0.043 Uiso 1 1 calc R U . . .
O4 O 0.37040(6) 0.81290(14) 0.44122(5) 0.0253(3) Uani 1 1 d . . . . .
O5 O 0.46275(6) 0.41479(14) 0.42951(5) 0.0237(3) Uani 1 1 d . . . . .
H5A H 0.500619 0.423657 0.445963 0.036 Uiso 1 1 d R U . . .
H5B H 0.471650 0.395768 0.393543 0.036 Uiso 1 1 d R U . . .
C9 C 0.27387(9) 0.3882(2) 0.53790(8) 0.0295(4) Uani 1 1 d . . . . .
H9 H 0.240162 0.342193 0.515431 0.035 Uiso 1 1 calc R U . . .
C8 C 0.32458(9) 0.4700(2) 0.51133(7) 0.0235(4) Uani 1 1 d . . . . .
O6 O 0.48790(8) 0.2966(2) 0.31700(7) 0.0532(5) Uani 1 1 d . . . . .
C7 C 0.29410(9) 0.4350(2) 0.41368(8) 0.0242(4) Uani 1 1 d . . . . .
H7 H 0.258054 0.375216 0.427363 0.029 Uiso 1 1 calc R U . . .
C6 C 0.30151(9) 0.4522(2) 0.35236(8) 0.0254(4) Uani 1 1 d . . . . .
C5 C 0.25466(10) 0.3788(2) 0.31704(8) 0.0320(4) Uani 1 1 d . . . . .
H5 H 0.219442 0.323195 0.334256 0.038 Uiso 1 1 calc R U . . .
C4 C 0.25898(10) 0.3862(3) 0.25801(9) 0.0378(5) Uani 1 1 d . . . . .
H4 H 0.227456 0.335170 0.234506 0.045 Uiso 1 1 calc R U . . .
C3 C 0.31024(10) 0.4697(3) 0.23342(9) 0.0384(5) Uani 1 1 d . . . . .
H3 H 0.313314 0.476017 0.192700 0.046 Uiso 1 1 calc R U . . .
C2 C 0.35666(10) 0.5435(3) 0.26669(8) 0.0321(5) Uani 1 1 d . . . . .
H2 H 0.390992 0.600081 0.248531 0.039 Uiso 1 1 calc R U . . .
C1 C 0.35418(9) 0.5366(2) 0.32728(8) 0.0252(4) Uani 1 1 d . . . . .
C14 C 0.57785(9) 0.9146(3) 0.41781(9) 0.0363(5) Uani 1 1 d . . . . .
H14A H 0.585437 0.933214 0.376730 0.054 Uiso 1 1 calc R U . . .
H14B H 0.606578 0.829347 0.431342 0.054 Uiso 1 1 calc R U . . .
H14C H 0.586951 1.012446 0.439333 0.054 Uiso 1 1 calc R U . . .
C15 C 0.50828(9) 0.8668(2) 0.42702(7) 0.0250(4) Uani 1 1 d . . . . .
C16 C 0.46139(9) 0.9834(2) 0.43409(9) 0.0311(4) Uani 1 1 d . . . . .
H16 H 0.475202 1.091373 0.434689 0.037 Uiso 1 1 calc R U . . .
C17 C 0.39524(9) 0.9524(2) 0.44037(8) 0.0253(4) Uani 1 1 d . . . . .
C18 C 0.34933(10) 1.0895(2) 0.44568(10) 0.0361(5) Uani 1 1 d . . . . .
H18A H 0.323203 1.097943 0.410554 0.054 Uiso 1 1 calc R U . . .
H18B H 0.374080 1.188049 0.451234 0.054 Uiso 1 1 calc R U . . .
H18C H 0.320592 1.072433 0.478744 0.054 Uiso 1 1 calc R U . . .
C19 C 0.45819(10) 0.2242(3) 0.28001(9) 0.0377(5) Uani 1 1 d . . . . .
C20 C 0.40330(13) 0.1162(4) 0.29363(12) 0.0587(7) Uani 1 1 d . . . . .
H20A H 0.362109 0.172880 0.288066 0.088 Uiso 1 1 calc R U . . .
H20B H 0.406693 0.081066 0.333721 0.088 Uiso 1 1 calc R U . . .
H20C H 0.404805 0.023404 0.268121 0.088 Uiso 1 1 calc R U . . .
C21 C 0.47496(13) 0.2403(4) 0.21808(10) 0.0584(7) Uani 1 1 d . . . . .
H21A H 0.493914 0.140331 0.204196 0.088 Uiso 1 1 calc R U . . .
H21B H 0.506473 0.326776 0.213170 0.088 Uiso 1 1 calc R U . . .
H21C H 0.435541 0.264340 0.196030 0.088 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'
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
O2 Al1 N1 82.93(6) . . ?
O2 Al1 O4 91.08(6) . . ?
O2 Al1 O5 88.72(6) . . ?
O1 Al1 O2 172.86(6) . . ?
O1 Al1 N1 90.35(6) . . ?
O1 Al1 O3 94.30(6) . . ?
O1 Al1 O4 91.41(6) . . ?
O1 Al1 O5 88.81(6) . . ?
O3 Al1 O2 92.27(6) . . ?
O3 Al1 N1 174.23(6) . . ?
O3 Al1 O4 92.60(6) . . ?
O3 Al1 O5 87.22(6) . . ?
O4 Al1 N1 90.69(6) . . ?
O4 Al1 O5 179.73(7) . . ?
O5 Al1 N1 89.47(6) . . ?
C13 O2 Al1 115.45(11) . . ?
C8 N1 Al1 111.16(11) . . ?
C7 N1 Al1 126.81(13) . . ?
C7 N1 C8 121.84(16) . . ?
O2 C13 C12 122.92(17) . . ?
O2 C13 C8 118.24(16) . . ?
C12 C13 C8 118.84(17) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.65(19) . . ?
C11 C12 H12 120.2 . . ?
C1 O1 Al1 132.88(12) . . ?
C15 O3 Al1 128.58(12) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.20(18) . . ?
C10 C11 H11 119.4 . . ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.80(19) . . ?
C9 C10 H10 120.1 . . ?
C17 O4 Al1 126.74(12) . . ?
Al1 O5 H5A 109.7 . . ?
Al1 O5 H5B 109.2 . . ?
H5A O5 H5B 104.4 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.59(19) . . ?
C8 C9 H9 120.2 . . ?
C13 C8 N1 112.13(15) . . ?
C9 C8 N1 126.99(17) . . ?
C9 C8 C13 120.86(17) . . ?
N1 C7 H7 117.8 . . ?
N1 C7 C6 124.34(17) . . ?
C6 C7 H7 117.8 . . ?
C5 C6 C7 117.42(17) . . ?
C5 C6 C1 120.08(17) . . ?
C1 C6 C7 122.49(17) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.15(19) . . ?
C4 C5 H5 119.4 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.83(19) . . ?
C3 C4 H4 120.6 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.49(19) . . ?
C2 C3 H3 119.3 . . ?
C3 C2 H2 119.4 . . ?
C3 C2 C1 121.19(19) . . ?
C1 C2 H2 119.4 . . ?
O1 C1 C6 122.97(16) . . ?
O1 C1 C2 119.77(17) . . ?
C2 C1 C6 117.26(17) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
O3 C15 C14 116.89(17) . . ?
O3 C15 C16 123.66(17) . . ?
C16 C15 C14 119.44(18) . . ?
C15 C16 H16 118.0 . . ?
C15 C16 C17 124.10(18) . . ?
C17 C16 H16 118.0 . . ?
O4 C17 C16 124.28(17) . . ?
O4 C17 C18 116.90(16) . . ?
C16 C17 C18 118.82(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 C19 C20 122.5(2) . . ?
O6 C19 C21 121.5(2) . . ?
C20 C19 C21 116.0(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.8802(13) . ?
Al1 N1 2.0138(16) . ?
Al1 O1 1.8309(13) . ?
Al1 O3 1.8653(13) . ?
Al1 O4 1.8977(13) . ?
Al1 O5 1.9565(13) . ?
O2 C13 1.344(2) . ?
N1 C8 1.424(2) . ?
N1 C7 1.291(2) . ?
C13 C12 1.399(3) . ?
C13 C8 1.404(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(3) . ?
O1 C1 1.316(2) . ?
O3 C15 1.274(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.386(3) . ?
O4 C17 1.278(2) . ?
O5 H5A 0.8707 . ?
O5 H5B 0.8707 . ?
C9 H9 0.9500 . ?
C9 C8 1.393(3) . ?
O6 C19 1.217(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.441(3) . ?
C6 C5 1.408(3) . ?
C6 C1 1.420(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.376(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.410(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.501(3) . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C17 C18 1.494(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.482(3) . ?
C19 C21 1.487(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 O2 C13 C12 -177.09(14) . . . . ?
Al1 O2 C13 C8 3.5(2) . . . . ?
Al1 N1 C8 C13 -0.03(18) . . . . ?
Al1 N1 C8 C9 -178.66(15) . . . . ?
Al1 N1 C7 C6 -3.5(3) . . . . ?
Al1 O1 C1 C6 2.9(3) . . . . ?
Al1 O1 C1 C2 -176.80(14) . . . . ?
Al1 O3 C15 C14 -178.69(13) . . . . ?
Al1 O3 C15 C16 0.0(3) . . . . ?
Al1 O4 C17 C16 0.8(3) . . . . ?
Al1 O4 C17 C18 179.93(13) . . . . ?
O2 Al1 O3 C15 -89.87(15) . . . . ?
O2 Al1 O4 C17 90.61(15) . . . . ?
O2 C13 C12 C11 -177.07(18) . . . . ?
O2 C13 C8 N1 -2.2(2) . . . . ?
O2 C13 C8 C9 176.56(16) . . . . ?
N1 Al1 O2 C13 -2.64(12) . . . . ?
N1 Al1 O1 C1 -3.86(17) . . . . ?
N1 Al1 O4 C17 173.55(15) . . . . ?
N1 C7 C6 C5 179.94(17) . . . . ?
N1 C7 C6 C1 1.1(3) . . . . ?
C13 C12 C11 C10 -0.4(3) . . . . ?
C12 C13 C8 N1 178.38(16) . . . . ?
C12 C13 C8 C9 -2.9(3) . . . . ?
C12 C11 C10 C9 -1.1(3) . . . . ?
O1 Al1 O3 C15 92.93(15) . . . . ?
O1 Al1 O4 C17 -96.08(15) . . . . ?
O3 Al1 O2 C13 -179.43(12) . . . . ?
O3 Al1 O1 C1 172.72(16) . . . . ?
O3 Al1 O4 C17 -1.71(15) . . . . ?
O3 C15 C16 C17 -1.6(3) . . . . ?
C11 C10 C9 C8 0.6(3) . . . . ?
C10 C9 C8 N1 179.97(18) . . . . ?
C10 C9 C8 C13 1.4(3) . . . . ?
O4 Al1 O2 C13 87.92(12) . . . . ?
O4 Al1 O1 C1 -94.56(16) . . . . ?
O4 Al1 O3 C15 1.31(16) . . . . ?
O5 Al1 O2 C13 -92.26(12) . . . . ?
O5 Al1 O1 C1 85.60(16) . . . . ?
O5 Al1 O3 C15 -178.48(15) . . . . ?
C8 N1 C7 C6 -177.93(16) . . . . ?
C8 C13 C12 C11 2.3(3) . . . . ?
C7 N1 C8 C13 175.17(16) . . . . ?
C7 N1 C8 C9 -3.5(3) . . . . ?
C7 C6 C5 C4 -178.44(19) . . . . ?
C7 C6 C1 O1 -0.5(3) . . . . ?
C7 C6 C1 C2 179.16(17) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
C5 C6 C1 O1 -179.31(17) . . . . ?
C5 C6 C1 C2 0.4(3) . . . . ?
C5 C4 C3 C2 0.5(3) . . . . ?
C4 C3 C2 C1 0.3(3) . . . . ?
C3 C2 C1 O1 178.98(18) . . . . ?
C3 C2 C1 C6 -0.7(3) . . . . ?
C1 C6 C5 C4 0.4(3) . . . . ?
C14 C15 C16 C17 177.07(19) . . . . ?
C15 C16 C17 O4 1.1(3) . . . . ?
C15 C16 C17 C18 -177.95(19) . . . . ?
