# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_alnta
_database_code_depnum_ccdc_archive 'CCDC 1958722'
loop_
_audit_author_name
_audit_author_address
'Jan Kotek'
;Faculty of Science, Charles University, Prague
Czech Republic
;
_audit_update_record             
;
2019-10-11 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H10 Al N O8, 2(H2 O)'
_chemical_formula_sum            'C6 H14 Al N O10'
_chemical_formula_weight         287.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   11.9061(6)
_cell_length_b                   14.6917(7)
_cell_length_c                   13.8670(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.546(2)
_cell_angle_gamma                90
_cell_volume                     2414.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      3.7300
_cell_measurement_theta_max      72.1691

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.826
_exptl_crystal_size_mid          0.601
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.982
_shelx_estimated_absorpt_T_min   0.291
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS micro-focus sealed tube'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            24240
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.730
_diffrn_reflns_theta_max         72.162
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4740
_reflns_number_gt                4268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+1.3942P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4740
_refine_ls_number_parameters     389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0823
_refine_ls_wR_factor_gt          0.0797
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Al1A Al 0.08692(4) 0.71652(3) 0.80906(3) 0.00815(11) Uani 1 1 d . . . . .
O1A O 0.02112(9) 0.79322(7) 0.71705(8) 0.0110(2) Uani 1 1 d . . . . .
H1A H 0.002(2) 0.7712(18) 0.664(2) 0.046(8) Uiso 1 1 d . . . . .
H1B H -0.037(2) 0.8302(19) 0.731(2) 0.047(7) Uiso 1 1 d . . . . .
O2A O 0.15542(10) 0.64889(8) 0.71474(8) 0.0126(2) Uani 1 1 d . . . . .
H2A H 0.220(2) 0.6577(18) 0.6968(19) 0.041(7) Uiso 1 1 d . . . . .
H2B H 0.121(2) 0.6065(18) 0.6792(19) 0.038(7) Uiso 1 1 d . . . . .
N1A N 0.15222(10) 0.63941(8) 0.92481(8) 0.0084(2) Uani 1 1 d . . . . .
C10A C 0.10257(13) 0.54760(10) 0.90922(11) 0.0116(3) Uani 1 1 d . . . . .
H10A H 0.0936 0.5185 0.9724 0.014 Uiso 1 1 calc R U . . .
H10B H 0.1532 0.5091 0.8740 0.014 Uiso 1 1 calc R U . . .
C11A C -0.01201(13) 0.55585(10) 0.85063(10) 0.0109(3) Uani 1 1 d . . . . .
O11A O -0.02821(9) 0.62862(7) 0.80020(7) 0.0114(2) Uani 1 1 d . . . . .
O11B O -0.07990(10) 0.49270(8) 0.85265(8) 0.0173(2) Uani 1 1 d . . . . .
C20A C 0.11515(13) 0.68360(10) 1.01321(10) 0.0112(3) Uani 1 1 d . . . . .
H20A H 0.1807 0.7134 1.0496 0.013 Uiso 1 1 calc R U . . .
H20B H 0.0862 0.6366 1.0556 0.013 Uiso 1 1 calc R U . . .
C21A C 0.02357(12) 0.75388(10) 0.98749(10) 0.0104(3) Uani 1 1 d . . . . .
O21A O 0.01397(9) 0.78313(7) 0.90103(7) 0.0120(2) Uani 1 1 d . . . . .
O21B O -0.03506(9) 0.78051(7) 1.05171(8) 0.0147(2) Uani 1 1 d . . . . .
C30A C 0.27635(12) 0.64305(10) 0.92475(11) 0.0127(3) Uani 1 1 d . . . . .
H30A H 0.3024 0.5951 0.8819 0.015 Uiso 1 1 calc R U . . .
H30B H 0.3131 0.6332 0.9911 0.015 Uiso 1 1 calc R U . . .
C31A C 0.30631(12) 0.73648(11) 0.88826(10) 0.0123(3) Uani 1 1 d . . . . .
O31A O 0.22626(9) 0.77834(7) 0.83601(7) 0.0118(2) Uani 1 1 d . . . . .
O31B O 0.40227(9) 0.76626(8) 0.90750(8) 0.0196(3) Uani 1 1 d . . . . .
Al1C Al 0.52568(4) 0.87864(3) 0.66985(3) 0.00864(11) Uani 1 1 d . . . . .
O1C O 0.43791(10) 0.97990(7) 0.68352(8) 0.0134(2) Uani 1 1 d . . . . .
H1C H 0.424(2) 1.0273(19) 0.643(2) 0.045(7) Uiso 1 1 d . . . . .
H1D H 0.381(2) 0.9751(15) 0.7152(17) 0.030(6) Uiso 1 1 d . . . . .
O2C O 0.53336(9) 0.85554(7) 0.80380(8) 0.0122(2) Uani 1 1 d . . . . .
H2C H 0.482(2) 0.8272(16) 0.8339(17) 0.033(6) Uiso 1 1 d . . . . .
H2D H 0.566(2) 0.8952(18) 0.8430(19) 0.039(7) Uiso 1 1 d . . . . .
N1C N 0.62027(10) 0.76235(8) 0.64293(9) 0.0095(2) Uani 1 1 d . . . . .
C10C C 0.72518(12) 0.77136(10) 0.70847(11) 0.0114(3) Uani 1 1 d . . . . .
H10C H 0.7875 0.7384 0.6814 0.014 Uiso 1 1 calc R U . . .
H10D H 0.7145 0.7450 0.7726 0.014 Uiso 1 1 calc R U . . .
C11C C 0.75365(12) 0.87233(10) 0.71883(10) 0.0101(3) Uani 1 1 d . . . . .
O11C O 0.67264(9) 0.92820(7) 0.69731(7) 0.0113(2) Uani 1 1 d . . . . .
O11D O 0.85130(9) 0.89619(7) 0.74748(8) 0.0135(2) Uani 1 1 d . . . . .
C20C C 0.64268(13) 0.76811(10) 0.53903(11) 0.0122(3) Uani 1 1 d . . . . .
H20C H 0.6102 0.7140 0.5041 0.015 Uiso 1 1 calc R U . . .
H20D H 0.7252 0.7675 0.5347 0.015 Uiso 1 1 calc R U . . .
C21C C 0.59275(12) 0.85355(10) 0.49035(11) 0.0113(3) Uani 1 1 d . . . . .
O21C O 0.52974(9) 0.90236(7) 0.53895(7) 0.0121(2) Uani 1 1 d . . . . .
O21D O 0.61508(10) 0.87054(8) 0.40703(8) 0.0175(2) Uani 1 1 d . . . . .
C30C C 0.54980(13) 0.68284(10) 0.66322(11) 0.0130(3) Uani 1 1 d . . . . .
H30C H 0.5711 0.6606 0.7299 0.016 Uiso 1 1 calc R U . . .
H30D H 0.5624 0.6330 0.6175 0.016 Uiso 1 1 calc R U . . .
C31C C 0.42618(13) 0.71046(10) 0.65235(11) 0.0120(3) Uani 1 1 d . . . . .
O31C O 0.40466(8) 0.79563(7) 0.65241(7) 0.0111(2) Uani 1 1 d . . . . .
O31D O 0.35329(9) 0.64991(7) 0.64819(9) 0.0186(2) Uani 1 1 d . . . . .
O1W O 0.25684(10) 0.96534(8) 0.78131(8) 0.0157(2) Uani 1 1 d . . . . .
H11W H 0.200(2) 0.9770(16) 0.7410(19) 0.034(6) Uiso 1 1 d . . . . .
H12W H 0.250(2) 0.9075(19) 0.7981(19) 0.042(7) Uiso 1 1 d . . . . .
O2W O 0.37485(12) 0.47137(9) 0.57588(9) 0.0227(3) Uani 1 1 d . . . . .
H21W H 0.313(2) 0.4593(18) 0.542(2) 0.044(7) Uiso 1 1 d . . . . .
H22W H 0.371(2) 0.526(2) 0.596(2) 0.056(8) Uiso 1 1 d . . . . .
O3W O 0.07053(11) 0.51653(8) 0.60355(10) 0.0216(3) Uani 1 1 d . . . . .
H31W H 0.086(2) 0.4696(19) 0.639(2) 0.044(7) Uiso 1 1 d . . . . .
H32W H 0.096(3) 0.503(2) 0.549(2) 0.060(9) Uiso 1 1 d . . . . .
O4W O -0.19312(13) 0.93186(10) 1.05399(11) 0.0322(3) Uani 1 1 d . . . . .
H41W H -0.138(3) 0.898(2) 1.065(2) 0.057(9) Uiso 1 1 d . . . . .
H42W H -0.203(2) 0.951(2) 1.110(2) 0.058(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Al1A O1A 1.8217(11) . ?
Al1A O11A 1.8785(11) . ?
Al1A O21A 1.8848(11) . ?
Al1A O2A 1.8893(11) . ?
Al1A O31A 1.8967(11) . ?
Al1A N1A 2.0550(13) . ?
O1A H1A 0.82(3) . ?
O1A H1B 0.91(3) . ?
O2A H2A 0.85(3) . ?
O2A H2B 0.87(3) . ?
N1A C30A 1.4790(18) . ?
N1A C10A 1.4801(18) . ?
N1A C20A 1.4911(18) . ?
C10A C11A 1.524(2) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A O11B 1.2326(19) . ?
C11A O11A 1.2819(18) . ?
C20A C21A 1.519(2) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A O21B 1.2464(18) . ?
C21A O21A 1.2683(18) . ?
C30A C31A 1.517(2) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A O31B 1.2285(19) . ?
C31A O31A 1.2953(19) . ?
Al1C O1C 1.8382(11) . ?
Al1C O21C 1.8535(11) . ?
Al1C O2C 1.8817(11) . ?
Al1C O31C 1.8853(11) . ?
Al1C O11C 1.8995(11) . ?
Al1C N1C 2.0996(13) . ?
O1C H1C 0.90(3) . ?
O1C H1D 0.85(3) . ?
O2C H2C 0.88(3) . ?
O2C H2D 0.86(3) . ?
N1C C10C 1.4780(19) . ?
N1C C30C 1.4809(18) . ?
N1C C20C 1.4928(18) . ?
C10C C11C 1.525(2) . ?
C10C H10C 0.9900 . ?
C10C H10D 0.9900 . ?
C11C O11D 1.2422(18) . ?
C11C O11C 1.2796(18) . ?
C20C C21C 1.519(2) . ?
C20C H20C 0.9900 . ?
C20C H20D 0.9900 . ?
C21C O21D 1.2358(19) . ?
C21C O21C 1.2764(18) . ?
C30C C31C 1.520(2) . ?
C30C H30C 0.9900 . ?
C30C H30D 0.9900 . ?
C31C O31D 1.2402(19) . ?
C31C O31C 1.2773(18) . ?
O1W H11W 0.85(3) . ?
O1W H12W 0.89(3) . ?
O2W H21W 0.85(3) . ?
O2W H22W 0.85(3) . ?
O3W H31W 0.85(3) . ?
O3W H32W 0.86(3) . ?
O4W H41W 0.83(3) . ?
O4W H42W 0.85(3) . ?

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
O1A Al1A O11A 96.76(5) . . ?
O1A Al1A O21A 87.57(5) . . ?
O11A Al1A O21A 91.15(5) . . ?
O1A Al1A O2A 91.47(5) . . ?
O11A Al1A O2A 87.38(5) . . ?
O21A Al1A O2A 178.14(5) . . ?
O1A Al1A O31A 98.66(5) . . ?
O11A Al1A O31A 163.93(5) . . ?
O21A Al1A O31A 93.99(5) . . ?
O2A Al1A O31A 87.72(5) . . ?
O1A Al1A N1A 173.09(5) . . ?
O11A Al1A N1A 83.73(5) . . ?
O21A Al1A N1A 85.53(5) . . ?
O2A Al1A N1A 95.44(5) . . ?
O31A Al1A N1A 81.51(5) . . ?
Al1A O1A H1A 116.8(19) . . ?
Al1A O1A H1B 120.0(17) . . ?
H1A O1A H1B 106(2) . . ?
Al1A O2A H2A 126.3(18) . . ?
Al1A O2A H2B 124.1(16) . . ?
H2A O2A H2B 109(2) . . ?
C30A N1A C10A 114.70(11) . . ?
C30A N1A C20A 111.10(11) . . ?
C10A N1A C20A 111.79(11) . . ?
C30A N1A Al1A 106.39(9) . . ?
C10A N1A Al1A 105.82(9) . . ?
C20A N1A Al1A 106.40(9) . . ?
N1A C10A C11A 109.25(12) . . ?
N1A C10A H10A 109.8 . . ?
C11A C10A H10A 109.8 . . ?
N1A C10A H10B 109.8 . . ?
C11A C10A H10B 109.8 . . ?
H10A C10A H10B 108.3 . . ?
O11B C11A O11A 125.15(14) . . ?
O11B C11A C10A 118.90(13) . . ?
O11A C11A C10A 115.91(12) . . ?
C11A O11A Al1A 117.86(10) . . ?
N1A C20A C21A 111.46(11) . . ?
N1A C20A H20A 109.3 . . ?
C21A C20A H20A 109.3 . . ?
N1A C20A H20B 109.3 . . ?
C21A C20A H20B 109.3 . . ?
H20A C20A H20B 108.0 . . ?
O21B C21A O21A 124.30(14) . . ?
O21B C21A C20A 118.98(13) . . ?
O21A C21A C20A 116.70(12) . . ?
C21A O21A Al1A 117.28(9) . . ?
N1A C30A C31A 107.46(12) . . ?
N1A C30A H30A 110.2 . . ?
C31A C30A H30A 110.2 . . ?
N1A C30A H30B 110.2 . . ?
C31A C30A H30B 110.2 . . ?
H30A C30A H30B 108.5 . . ?
O31B C31A O31A 124.82(14) . . ?
O31B C31A C30A 119.56(14) . . ?
O31A C31A C30A 115.60(13) . . ?
C31A O31A Al1A 117.72(9) . . ?
O1C Al1C O21C 91.02(5) . . ?
O1C Al1C O2C 91.03(5) . . ?
O21C Al1C O2C 175.72(5) . . ?
O1C Al1C O31C 95.84(5) . . ?
O21C Al1C O31C 95.05(5) . . ?
O2C Al1C O31C 88.49(5) . . ?
O1C Al1C O11C 101.01(5) . . ?
O21C Al1C O11C 90.77(5) . . ?
O2C Al1C O11C 85.14(5) . . ?
O31C Al1C O11C 162.07(5) . . ?
O1C Al1C N1C 175.50(5) . . ?
O21C Al1C N1C 85.05(5) . . ?
O2C Al1C N1C 93.04(5) . . ?
O31C Al1C N1C 82.37(5) . . ?
O11C Al1C N1C 81.26(5) . . ?
Al1C O1C H1C 129.0(17) . . ?
Al1C O1C H1D 118.6(16) . . ?
H1C O1C H1D 107(2) . . ?
Al1C O2C H2C 126.0(16) . . ?
Al1C O2C H2D 118.5(17) . . ?
H2C O2C H2D 108(2) . . ?
C10C N1C C30C 114.49(11) . . ?
C10C N1C C20C 111.66(11) . . ?
C30C N1C C20C 112.67(12) . . ?
C10C N1C Al1C 104.70(9) . . ?
C30C N1C Al1C 106.53(9) . . ?
C20C N1C Al1C 105.93(9) . . ?
N1C C10C C11C 108.18(11) . . ?
N1C C10C H10C 110.1 . . ?
C11C C10C H10C 110.1 . . ?
N1C C10C H10D 110.1 . . ?
C11C C10C H10D 110.1 . . ?
H10C C10C H10D 108.4 . . ?
O11D C11C O11C 123.69(14) . . ?
O11D C11C C10C 119.81(13) . . ?
O11C C11C C10C 116.50(13) . . ?
C11C O11C Al1C 117.38(9) . . ?
N1C C20C C21C 112.15(12) . . ?
N1C C20C H20C 109.2 . . ?
C21C C20C H20C 109.2 . . ?
N1C C20C H20D 109.2 . . ?
C21C C20C H20D 109.2 . . ?
H20C C20C H20D 107.9 . . ?
O21D C21C O21C 124.80(14) . . ?
O21D C21C C20C 118.17(13) . . ?
O21C C21C C20C 117.02(13) . . ?
C21C O21C Al1C 118.93(9) . . ?
N1C C30C C31C 109.36(12) . . ?
N1C C30C H30C 109.8 . . ?
C31C C30C H30C 109.8 . . ?
N1C C30C H30D 109.8 . . ?
C31C C30C H30D 109.8 . . ?
H30C C30C H30D 108.2 . . ?
O31D C31C O31C 124.28(14) . . ?
O31D C31C C30C 118.66(13) . . ?
O31C C31C C30C 116.99(13) . . ?
C31C O31C Al1C 118.88(10) . . ?
H11W O1W H12W 106(2) . . ?
H21W O2W H22W 108(3) . . ?
H31W O3W H32W 104(3) . . ?
H41W O4W H42W 103(3) . . ?

_refine_diff_density_max         0.351
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.060

