#------------------------------------------------------------------------------
#$Date: 2023-05-18 02:05:53 +0300 (Thu, 18 May 2023) $
#$Revision: 283841 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713070.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_7713070
loop_
_publ_author_name
'Ghosh, Kowsik'
'Ovchinnikov, Alexander'
'Baitinger, Michael'
'Krnel, Mitja'
'Burkhardt, Ulrich'
'Grin, Yuri'
'Bobev, Svilen'
_publ_section_title
;
 Lithium metal atoms fill vacancies in the germanium network of a type-I
 clathrate: Synthesis and structural characterization of Ba8Li5Ge41
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01168B
_journal_year                    2023
_chemical_formula_moiety         'C19 H25 Al N4 O2'
_chemical_formula_sum            'C19 H25 Al N4 O2'
_chemical_formula_weight         368.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.976(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0344(13)
_cell_length_b                   13.1284(16)
_cell_length_c                   12.6875(15)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      3.10
_cell_volume                     1906.7(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49921
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.584
_diffrn_reflns_theta_min         2.563
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0681 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.9196.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.627
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.219
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0378
_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)+(0.0395P)²+1.2720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3550
_reflns_number_total             4390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01168b2.cif
_cod_data_source_block           compound_1b
_cod_database_code               7713070
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.924
_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
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C3A(H3A), C4(H4), C4A(H4A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C7(H7), C7A(H7A)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC),
 C10(H10A,H10B,H10C)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.72419(4) 0.40282(3) 0.46314(3) 0.01353(11) Uani 1 1 d . . . . .
O1 O 0.84260(9) 0.33050(8) 0.44198(8) 0.0167(2) Uani 1 1 d . . . . .
O1A O 0.58036(9) 0.35140(8) 0.40539(8) 0.0177(2) Uani 1 1 d . . . . .
N1 N 0.76107(10) 0.31344(9) 0.60817(10) 0.0142(2) Uani 1 1 d . . . . .
N1A N 0.69209(10) 0.45539(10) 0.29501(10) 0.0152(3) Uani 1 1 d . . . . .
N2 N 0.65975(11) 0.37807(10) 0.72508(10) 0.0183(3) Uani 1 1 d . . . . .
N2A N 0.82552(11) 0.58242(10) 0.28172(10) 0.0186(3) Uani 1 1 d . . . . .
C1 C 0.84962(12) 0.24254(11) 0.60585(12) 0.0143(3) Uani 1 1 d . . . . .
C1A C 0.58946(12) 0.40395(11) 0.23066(12) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.89101(12) 0.25642(11) 0.51447(12) 0.0148(3) Uani 1 1 d . . . . .
C2A C 0.53086(13) 0.35290(11) 0.29508(12) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.97916(13) 0.19414(12) 0.50157(13) 0.0196(3) Uani 1 1 d . . . . .
H3 H 1.008324 0.204421 0.440821 0.024 Uiso 1 1 calc R U . . .
C3A C 0.42389(14) 0.30666(12) 0.24324(14) 0.0231(3) Uani 1 1 d . . . . .
H3A H 0.381094 0.275857 0.286393 0.028 Uiso 1 1 calc R U . . .
C4 C 1.02498(14) 0.11649(12) 0.57767(14) 0.0233(3) Uani 1 1 d . . . . .
H4 H 1.085551 0.074143 0.568938 0.028 Uiso 1 1 calc R U . . .
C4A C 0.37955(15) 0.30556(13) 0.12791(15) 0.0291(4) Uani 1 1 d . . . . .
H4A H 0.305564 0.275485 0.092717 0.035 Uiso 1 1 calc R U . . .
C5 C 0.98213(14) 0.10123(12) 0.66580(14) 0.0234(3) Uani 1 1 d . . . . .
H5 H 1.012969 0.047826 0.717008 0.028 Uiso 1 1 calc R U . . .
C5A C 0.44261(16) 0.34796(13) 0.06451(14) 0.0279(4) Uani 1 1 d . . . . .
H5A H 0.414077 0.343255 -0.013989 0.033 Uiso 1 1 calc R U . . .
C6 C 0.89401(13) 0.16354(11) 0.68021(13) 0.0188(3) Uani 1 1 d . . . . .
H6 H 0.864411 0.152128 0.740489 0.023 Uiso 1 1 calc R U . . .
C6A C 0.54798(14) 0.39763(12) 0.11536(12) 0.0213(3) Uani 1 1 d . . . . .
H6A H 0.591221 0.426961 0.071766 0.026 Uiso 1 1 calc R U . . .
C7 C 0.74698(13) 0.32869(11) 0.70567(12) 0.0159(3) Uani 1 1 d . . . . .
H7 H 0.805138 0.301563 0.768139 0.019 Uiso 1 1 calc R U . . .
C7A C 0.72544(12) 0.53171(12) 0.24596(12) 0.0170(3) Uani 1 1 d . . . . .
H7A H 0.672385 0.553240 0.177338 0.020 Uiso 1 1 calc R U . . .
C8 C 0.66326(15) 0.40130(13) 0.83895(13) 0.0244(3) Uani 1 1 d . . . . .
H8A H 0.600331 0.364558 0.856548 0.037 Uiso 1 1 calc R U . . .
H8B H 0.653020 0.474722 0.846360 0.037 Uiso 1 1 calc R U . . .
H8C H 0.738773 0.380154 0.890136 0.037 Uiso 1 1 calc R U . . .
C8A C 0.92183(13) 0.55284(13) 0.37789(13) 0.0208(3) Uani 1 1 d . . . . .
H8AA H 0.922732 0.596483 0.440812 0.031 Uiso 1 1 calc R U . . .
H8AB H 0.995684 0.560450 0.361233 0.031 Uiso 1 1 calc R U . . .
H8AC H 0.912065 0.481645 0.396495 0.031 Uiso 1 1 calc R U . . .
C9 C 0.55363(13) 0.40848(13) 0.63849(13) 0.0216(3) Uani 1 1 d . . . . .
H9A H 0.557330 0.481355 0.623184 0.032 Uiso 1 1 calc R U . . .
H9B H 0.485530 0.395010 0.663248 0.032 Uiso 1 1 calc R U . . .
H9C H 0.546778 0.369483 0.570910 0.032 Uiso 1 1 calc R U . . .
C9A C 0.84571(15) 0.67205(14) 0.22227(15) 0.0304(4) Uani 1 1 d . . . . .
H9AA H 0.779027 0.682078 0.155436 0.046 Uiso 1 1 calc R U . . .
H9AB H 0.916831 0.662243 0.201306 0.046 Uiso 1 1 calc R U . . .
H9AC H 0.854850 0.732078 0.270116 0.046 Uiso 1 1 calc R U . . .
C10 C 0.74591(13) 0.53804(11) 0.53581(13) 0.0189(3) Uani 1 1 d . . . . .
H10A H 0.827815 0.546256 0.580606 0.028 Uiso 1 1 calc R U . . .
H10B H 0.695885 0.543305 0.583610 0.028 Uiso 1 1 calc R U . . .
H10C H 0.724786 0.591481 0.479176 0.028 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
O1 Al1 N1 82.74(5) . . ?
O1 Al1 N1A 85.97(5) . . ?
O1 Al1 C10 123.06(6) . . ?
O1A Al1 O1 116.74(5) . . ?
O1A Al1 N1 93.66(5) . . ?
O1A Al1 N1A 81.99(5) . . ?
O1A Al1 C10 120.04(6) . . ?
N1 Al1 N1A 164.53(5) . . ?
C10 Al1 N1 97.49(6) . . ?
C10 Al1 N1A 97.53(6) . . ?
C2 O1 Al1 118.45(9) . . ?
C2A O1A Al1 118.90(9) . . ?
C1 N1 Al1 107.64(9) . . ?
C7 N1 Al1 133.01(10) . . ?
C7 N1 C1 115.74(12) . . ?
C1A N1A Al1 105.89(9) . . ?
C7A N1A Al1 136.70(10) . . ?
C7A N1A C1A 115.50(12) . . ?
C7 N2 C8 120.26(13) . . ?
C7 N2 C9 123.73(13) . . ?
C9 N2 C8 115.95(12) . . ?
C7A N2A C8A 123.89(13) . . ?
C7A N2A C9A 120.42(13) . . ?
C8A N2A C9A 115.66(12) . . ?
C2 C1 N1 112.96(12) . . ?
C6 C1 N1 127.34(13) . . ?
C6 C1 C2 119.67(13) . . ?
C2A C1A N1A 113.30(12) . . ?
C6A C1A N1A 126.59(14) . . ?
C6A C1A C2A 120.06(14) . . ?
O1 C2 C1 117.98(13) . . ?
O1 C2 C3 122.14(13) . . ?
C3 C2 C1 119.88(14) . . ?
O1A C2A C1A 118.26(13) . . ?
O1A C2A C3A 122.34(14) . . ?
C3A C2A C1A 119.40(14) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.13(15) . . ?
C4 C3 H3 119.9 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 119.95(16) . . ?
C4A C3A H3A 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 119.93(14) . . ?
C5 C4 H4 120.0 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.37(15) . . ?
C5A C4A H4A 119.8 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.61(15) . . ?
C6 C5 H5 119.7 . . ?
C4A C5A H5A 119.9 . . ?
C4A C5A C6A 120.23(15) . . ?
C6A C5A H5A 119.9 . . ?
C1 C6 C5 119.74(14) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C1A C6A H6A 120.2 . . ?
C5A C6A C1A 119.54(16) . . ?
C5A C6A H6A 120.2 . . ?
N1 C7 N2 126.25(14) . . ?
N1 C7 H7 116.9 . . ?
N2 C7 H7 116.9 . . ?
N1A C7A N2A 126.98(14) . . ?
N1A C7A H7A 116.5 . . ?
N2A C7A H7A 116.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2A C8A H8AA 109.5 . . ?
N2A C8A H8AB 109.5 . . ?
N2A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
N2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2A C9A H9AA 109.5 . . ?
N2A C9A H9AB 109.5 . . ?
N2A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
Al1 C10 H10A 109.5 . . ?
Al1 C10 H10B 109.5 . . ?
Al1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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 O1 1.8000(11) . ?
Al1 O1A 1.7905(11) . ?
Al1 N1 2.1109(13) . ?
Al1 N1A 2.1604(13) . ?
Al1 C10 1.9802(16) . ?
O1 C2 1.3418(17) . ?
O1A C2A 1.3414(18) . ?
N1 C1 1.4221(18) . ?
N1 C7 1.3147(19) . ?
N1A C1A 1.4233(18) . ?
N1A C7A 1.3062(19) . ?
N2 C7 1.3199(19) . ?
N2 C8 1.4644(19) . ?
N2 C9 1.4600(19) . ?
N2A C7A 1.3275(19) . ?
N2A C8A 1.4526(19) . ?
N2A C9A 1.458(2) . ?
C1 C2 1.408(2) . ?
C1 C6 1.393(2) . ?
C1A C2A 1.404(2) . ?
C1A C6A 1.395(2) . ?
C2 C3 1.388(2) . ?
C2A C3A 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.394(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(2) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.394(2) . ?
C6 H6 0.9500 . ?
C6A H6A 0.9500 . ?
C7 H7 0.9500 . ?
C7A H7A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 O1 C2 C1 -2.74(17) . . . . ?
Al1 O1 C2 C3 177.11(11) . . . . ?
Al1 O1A C2A C1A -6.26(18) . . . . ?
Al1 O1A C2A C3A 174.31(12) . . . . ?
Al1 N1 C1 C2 3.82(14) . . . . ?
Al1 N1 C1 C6 -174.42(13) . . . . ?
Al1 N1 C7 N2 35.7(2) . . . . ?
Al1 N1A C1A C2A 11.06(14) . . . . ?
Al1 N1A C1A C6A -166.37(13) . . . . ?
Al1 N1A C7A N2A 28.4(2) . . . . ?
O1 Al1 O1A C2A -71.49(12) . . . . ?
O1 C2 C3 C4 -178.47(14) . . . . ?
O1A Al1 O1 C2 -86.60(11) . . . . ?
O1A C2A C3A C4A -176.38(15) . . . . ?
N1 Al1 O1 C2 3.85(10) . . . . ?
N1 Al1 O1A C2A -155.20(11) . . . . ?
N1 C1 C2 O1 -1.25(18) . . . . ?
N1 C1 C2 C3 178.90(13) . . . . ?
N1 C1 C6 C5 -179.51(14) . . . . ?
N1A Al1 O1 C2 -165.54(10) . . . . ?
N1A Al1 O1A C2A 9.87(11) . . . . ?
N1A C1A C2A O1A -4.89(19) . . . . ?
N1A C1A C2A C3A 174.56(13) . . . . ?
N1A C1A C6A C5A -177.09(14) . . . . ?
C1 N1 C7 N2 -168.84(14) . . . . ?
C1 C2 C3 C4 1.4(2) . . . . ?
C1A N1A C7A N2A -170.05(14) . . . . ?
C1A C2A C3A C4A 4.2(2) . . . . ?
C2 C1 C6 C5 2.4(2) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C2A C1A C6A C5A 5.6(2) . . . . ?
C2A C3A C4A C5A 1.6(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C3A C4A C5A C6A -3.8(3) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C4A C5A C6A C1A 0.2(2) . . . . ?
C6 C1 C2 O1 177.14(13) . . . . ?
C6 C1 C2 C3 -2.7(2) . . . . ?
C6A C1A C2A O1A 172.73(13) . . . . ?
C6A C1A C2A C3A -7.8(2) . . . . ?
C7 N1 C1 C2 -157.61(13) . . . . ?
C7 N1 C1 C6 24.1(2) . . . . ?
C7A N1A C1A C2A -155.91(13) . . . . ?
C7A N1A C1A C6A 26.7(2) . . . . ?
C8 N2 C7 N1 -171.65(15) . . . . ?
C8A N2A C7A N1A 7.3(2) . . . . ?
C9 N2 C7 N1 11.3(2) . . . . ?
C9A N2A C7A N1A -174.47(16) . . . . ?
C10 Al1 O1 C2 98.09(11) . . . . ?
C10 Al1 O1A C2A 103.97(11) . . . . ?
