# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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#######################################################################

data_[alcl2(12c4)][naal2cl8]
_database_code_depnum_ccdc_archive 'CCDC 2443621'
loop_
_audit_author_name
_audit_author_address
'Carsten Donsbach'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2025-04-14 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al2 Cl8 Na, C8 H16 Al Cl2 O4'
_chemical_formula_sum            'C8 H16 Al3 Cl10 Na O4'
_chemical_formula_weight         634.64
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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'

_cell_length_a                   6.9873(8)
_cell_length_b                   12.6813(13)
_cell_length_c                   27.426(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2430.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6312
_cell_measurement_temperature    213
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      4.31
_shelx_estimated_absorpt_T_max   0.699
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    1.286
_exptl_absorpt_correction_T_max  0.9302
_exptl_absorpt_correction_T_min  0.0820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            10517
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.485
_diffrn_ambient_temperature      213.00
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 124 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3375
_reflns_number_total             4273
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.175
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4273
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.033
_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)+(0.1243P)²+30.2583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2583
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5(4)
 0.5(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C2(H2A,H2B), C1(H1A,H1B), C7(H7A,H7B), C8(H8A,H8B),
 C4(H4A,H4B), C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl9 Cl 0.7420(6) 0.7576(4) 0.23749(19) 0.0437(11) Uani 1 1 d . . . . .
Cl8 Cl 0.4603(8) 0.5308(4) 0.22380(16) 0.0488(11) Uani 1 1 d . . . . .
Cl6 Cl 0.7095(6) 0.3870(4) 0.38743(18) 0.0477(12) Uani 1 1 d . . . . .
Cl7 Cl 0.4920(8) 0.6468(4) 0.33676(15) 0.0503(12) Uani 1 1 d . . . . .
Cl10 Cl 0.2551(6) 0.7799(4) 0.2408(2) 0.0531(13) Uani 1 1 d . . . . .
Cl4 Cl 1.0033(8) 0.5256(5) 0.30600(16) 0.0589(13) Uani 1 1 d . . . . .
Cl2 Cl 0.8408(6) 0.6693(4) 0.55906(19) 0.0485(12) Uani 1 1 d . . . . .
Al3 Al 0.4839(7) 0.6795(4) 0.26084(18) 0.0338(11) Uani 1 1 d . . . . .
Cl3 Cl 1.2005(7) 0.3663(4) 0.3948(2) 0.0564(13) Uani 1 1 d . . . . .
Cl1 Cl 0.9170(6) 0.4189(4) 0.5818(2) 0.0531(13) Uani 1 1 d . . . . .
Cl5 Cl 0.9835(8) 0.5994(4) 0.42943(18) 0.0552(12) Uani 1 1 d . . . . .
Al2 Al 0.9734(8) 0.4747(4) 0.37916(18) 0.0382(12) Uani 1 1 d . . . . .
Al1 Al 0.6731(7) 0.5272(5) 0.57440(19) 0.0360(11) Uani 1 1 d . . . . .
Na1 Na 0.4500(14) 0.4223(6) 0.3122(3) 0.061(2) Uani 1 1 d . . . . .
O1 O 0.5046(16) 0.4059(9) 0.5886(4) 0.036(2) Uani 1 1 d . . . . .
O2 O 0.5934(16) 0.4868(10) 0.5093(4) 0.038(3) Uani 1 1 d . . . . .
O3 O 0.4322(14) 0.6135(10) 0.5672(4) 0.039(3) Uani 1 1 d . . . . .
O4 O 0.6196(19) 0.5540(12) 0.6413(5) 0.052(4) Uani 1 1 d . . . . .
C3 C 0.483(2) 0.5699(15) 0.4858(6) 0.038(4) Uani 1 1 d . . . . .
H3A H 0.421590 0.543174 0.456098 0.045 Uiso 1 1 calc R U . . .
H3B H 0.566159 0.629137 0.476934 0.045 Uiso 1 1 calc R U . . .
C5 C 0.335(2) 0.6442(17) 0.6109(7) 0.046(5) Uani 1 1 d . . . . .
H5A H 0.234855 0.593336 0.619635 0.055 Uiso 1 1 calc R U . . .
H5B H 0.277625 0.714369 0.607676 0.055 Uiso 1 1 calc R U . . .
C2 C 0.523(3) 0.3789(15) 0.5059(7) 0.047(4) Uani 1 1 d . . . . .
H2A H 0.441166 0.371408 0.477077 0.057 Uiso 1 1 calc R U . . .
H2B H 0.630704 0.330017 0.502697 0.057 Uiso 1 1 calc R U . . .
C1 C 0.414(3) 0.3541(14) 0.5495(7) 0.041(4) Uani 1 1 d . . . . .
H1A H 0.281911 0.378550 0.546093 0.049 Uiso 1 1 calc R U . . .
H1B H 0.412959 0.277745 0.555010 0.049 Uiso 1 1 calc R U . . .
C7 C 0.563(3) 0.4595(17) 0.6692(7) 0.051(5) Uani 1 1 d . . . . .
H7A H 0.496575 0.479986 0.699195 0.061 Uiso 1 1 calc R U . . .
H7B H 0.676529 0.418239 0.678053 0.061 Uiso 1 1 calc R U . . .
C8 C 0.430(3) 0.3939(17) 0.6365(7) 0.051(5) Uani 1 1 d . . . . .
H8A H 0.431008 0.319562 0.646353 0.062 Uiso 1 1 calc R U . . .
H8B H 0.298154 0.420259 0.638309 0.062 Uiso 1 1 calc R U . . .
C4 C 0.330(3) 0.6054(19) 0.5232(7) 0.055(5) Uani 1 1 d . . . . .
H4A H 0.274775 0.673466 0.514013 0.066 Uiso 1 1 calc R U . . .
H4B H 0.227557 0.553088 0.525879 0.066 Uiso 1 1 calc R U . . .
C6 C 0.495(4) 0.6441(18) 0.6481(8) 0.071(7) Uani 1 1 d . . . . .
H6A H 0.569980 0.709140 0.644838 0.085 Uiso 1 1 calc R U . . .
H6B H 0.440843 0.642373 0.681015 0.085 Uiso 1 1 calc R U . . .


_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
Cl9 Al3 2.155(6) . ?
Cl9 Na1 2.831(10) 3_655 ?
Cl8 Al3 2.148(7) . ?
Cl8 Na1 2.789(9) . ?
Cl6 Al2 2.165(7) . ?
Cl6 Na1 2.783(10) . ?
Cl7 Al3 2.124(6) . ?
Cl7 Na1 2.941(9) . ?
Cl10 Al3 2.116(7) . ?
Cl10 Na1 3.102(11) 3_655 ?
Cl4 Al2 2.118(7) . ?
Cl2 Al1 2.190(7) . ?
Al3 Na1 3.561(9) . ?
Cl3 Al2 2.143(7) . ?
Cl3 Na1 2.945(10) 1_655 ?
Cl1 Al1 2.198(7) . ?
Cl5 Al2 2.099(7) . ?
Al1 O1 1.975(12) . ?
Al1 O2 1.939(13) . ?
Al1 O3 2.018(12) . ?
Al1 O4 1.904(14) . ?
O1 C1 1.41(2) . ?
O1 C8 1.42(2) . ?
O2 C3 1.46(2) . ?
O2 C2 1.46(2) . ?
O3 C5 1.43(2) . ?
O3 C4 1.40(2) . ?
O4 C7 1.48(2) . ?
O4 C6 1.45(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 C4 1.55(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 C6 1.51(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 C1 1.45(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 C8 1.54(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?

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
Al3 Cl9 Na1 94.9(3) . 3_655 ?
Al3 Cl8 Na1 91.4(3) . . ?
Al2 Cl6 Na1 113.2(3) . . ?
Al3 Cl7 Na1 87.8(2) . . ?
Al3 Cl10 Na1 88.3(3) . 3_655 ?
Cl9 Al3 Na1 126.5(3) . . ?
Cl8 Al3 Cl9 109.1(3) . . ?
Cl8 Al3 Na1 51.5(2) . . ?
Cl7 Al3 Cl9 111.0(3) . . ?
Cl7 Al3 Cl8 107.1(3) . . ?
Cl7 Al3 Na1 55.6(2) . . ?
Cl10 Al3 Cl9 106.2(3) . . ?
Cl10 Al3 Cl8 110.3(3) . . ?
Cl10 Al3 Cl7 113.1(3) . . ?
Cl10 Al3 Na1 127.1(3) . . ?
Al2 Cl3 Na1 97.5(3) . 1_655 ?
Cl4 Al2 Cl6 109.9(3) . . ?
Cl4 Al2 Cl3 108.2(3) . . ?
Cl3 Al2 Cl6 106.2(3) . . ?
Cl5 Al2 Cl6 110.3(3) . . ?
Cl5 Al2 Cl4 112.9(3) . . ?
Cl5 Al2 Cl3 109.1(3) . . ?
Cl2 Al1 Cl1 96.7(3) . . ?
O1 Al1 Cl2 175.7(5) . . ?
O1 Al1 Cl1 87.6(4) . . ?
O1 Al1 O3 86.8(5) . . ?
O2 Al1 Cl2 101.2(4) . . ?
O2 Al1 Cl1 98.2(4) . . ?
O2 Al1 O1 78.7(5) . . ?
O2 Al1 O3 79.2(5) . . ?
O3 Al1 Cl2 88.9(4) . . ?
O3 Al1 Cl1 174.2(5) . . ?
O4 Al1 Cl2 98.2(5) . . ?
O4 Al1 Cl1 100.1(5) . . ?
O4 Al1 O1 80.4(6) . . ?
O4 Al1 O2 151.5(6) . . ?
O4 Al1 O3 80.4(6) . . ?
Cl9 Na1 Cl7 150.6(4) 3_645 . ?
Cl9 Na1 Cl10 70.1(2) 3_645 3_645 ?
Cl9 Na1 Al3 121.1(3) 3_645 . ?
Cl9 Na1 Cl3 84.9(3) 3_645 1_455 ?
Cl8 Na1 Cl9 87.6(3) . 3_645 ?
Cl8 Na1 Cl7 73.7(2) . . ?
Cl8 Na1 Cl10 82.1(3) . 3_645 ?
Cl8 Na1 Al3 37.09(16) . . ?
Cl8 Na1 Cl3 143.4(4) . 1_455 ?
Cl6 Na1 Cl9 123.2(3) . 3_645 ?
Cl6 Na1 Cl8 135.0(4) . . ?
Cl6 Na1 Cl7 85.5(3) . . ?
Cl6 Na1 Cl10 79.7(3) . 3_645 ?
Cl6 Na1 Al3 113.4(3) . . ?
Cl6 Na1 Cl3 77.1(2) . 1_455 ?
Cl7 Na1 Cl10 127.2(3) . 3_645 ?
Cl7 Na1 Al3 36.58(15) . . ?
Cl7 Na1 Cl3 96.7(3) . 1_455 ?
Cl10 Na1 Al3 107.7(3) 3_645 . ?
Cl3 Na1 Cl10 127.8(3) 1_455 3_645 ?
Cl3 Na1 Al3 124.4(3) 1_455 . ?
C1 O1 Al1 118.8(10) . . ?
C1 O1 C8 119.3(14) . . ?
C8 O1 Al1 119.0(11) . . ?
C3 O2 Al1 111.7(10) . . ?
C3 O2 C2 118.1(13) . . ?
C2 O2 Al1 113.8(10) . . ?
C5 O3 Al1 117.4(9) . . ?
C4 O3 Al1 117.9(11) . . ?
C4 O3 C5 119.9(13) . . ?
C7 O4 Al1 114.0(12) . . ?
C6 O4 Al1 112.5(12) . . ?
C6 O4 C7 114.5(16) . . ?
O2 C3 H3A 110.5 . . ?
O2 C3 H3B 110.5 . . ?
O2 C3 C4 106.3(13) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
O3 C5 H5A 111.3 . . ?
O3 C5 H5B 111.3 . . ?
O3 C5 C6 102.2(14) . . ?
H5A C5 H5B 109.2 . . ?
C6 C5 H5A 111.3 . . ?
C6 C5 H5B 111.3 . . ?
O2 C2 H2A 109.8 . . ?
O2 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C1 C2 O2 109.2(15) . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
O1 C1 C2 107.0(16) . . ?
O1 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
O4 C7 H7A 110.2 . . ?
O4 C7 H7B 110.2 . . ?
O4 C7 C8 107.5(15) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
O1 C8 C7 104.9(15) . . ?
O1 C8 H8A 110.8 . . ?
O1 C8 H8B 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
O3 C4 C3 104.0(15) . . ?
O3 C4 H4A 111.0 . . ?
O3 C4 H4B 111.0 . . ?
C3 C4 H4A 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
O4 C6 C5 111.0(15) . . ?
O4 C6 H6A 109.4 . . ?
O4 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?

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 C1 C2 20.9(18) . . . . ?
Al1 O1 C8 C7 -20.3(19) . . . . ?
Al1 O2 C3 C4 -48.3(16) . . . . ?
Al1 O2 C2 C1 37.7(18) . . . . ?
Al1 O3 C5 C6 25.7(19) . . . . ?
Al1 O3 C4 C3 -25(2) . . . . ?
Al1 O4 C7 C8 -40.6(19) . . . . ?
Al1 O4 C6 C5 42(2) . . . . ?
O2 C3 C4 O3 45(2) . . . . ?
O2 C2 C1 O1 -35.6(19) . . . . ?
O3 C5 C6 O4 -42(2) . . . . ?
O4 C7 C8 O1 36(2) . . . . ?
C3 O2 C2 C1 -96.2(17) . . . . ?
C5 O3 C4 C3 -179.4(16) . . . . ?
C2 O2 C3 C4 86.6(18) . . . . ?
C1 O1 C8 C7 179.5(15) . . . . ?
C7 O4 C6 C5 -90(2) . . . . ?
C8 O1 C1 C2 -178.9(16) . . . . ?
C4 O3 C5 C6 -179.3(18) . . . . ?
C6 O4 C7 C8 90.9(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5(4)
2 0.5(4)

# start Validation Reply Form
_vrf_PLAT340_alcl212c4naal2cl8   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.03 Ang.  
RESPONSE: Thin platelet with weak diffraction.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_[sccl2(18c6)][alcl4]
_database_code_depnum_ccdc_archive 'CCDC 2443624'
loop_
_audit_author_name
_audit_author_address
'Carsten Donsbach'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2025-04-14 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 Cl2 O6 Sc, Al Cl4'
_chemical_formula_sum            'C12 H24 Al Cl6 O6 Sc'
_chemical_formula_weight         548.95
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.413(9)
_cell_length_b                   11.237(3)
_cell_length_c                   21.092(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4601(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1527
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.87
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.8041
_exptl_absorpt_correction_T_min  0.4006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 2 -2 0.1710
6 -3 1 0.1930
-2 -1 1 0.1490
-6 3 -1 0.1330
0 1 6 0.0190
-1 -1 -6 0.0780

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0777
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25099
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.053
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      '173 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.868
_reflns_Friedel_fraction_max     0.868
_reflns_number_gt                4795
_reflns_number_total             7583
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-Area'
_computing_data_collection       'STOE X-Area'
_computing_data_reduction        'STOE X-Area'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.58(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7583
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.838
_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)+(0.0360P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0831
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.42(6)
 0.58(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
3. Restrained distances
 O12A-C22 \\sim O12-C22 \\sim O12A-C23 \\sim O12-C23
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C22 \\sim O12A \\sim C23: within 1.7A with sigma of 0.03 and sigma for terminal
atoms of 0.06 within 1.7A
5. Others
 Sof(H22C)=Sof(H22D)=Sof(H23C)=Sof(H23D)=Sof(O12A)=1-FVAR(1)
 Sof(O12)=Sof(H22A)=Sof(H22B)=Sof(H23A)=Sof(H23B)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C2(H2A,H2B), C12(H12A,H12B), C4(H4A,H4B), C1(H1A,H1B), C11(H11A,
 H11B), C10(H10A,H10B), C3(H3A,H3B), C8(H8A,H8B), C7(H7A,H7B), C9(H9A,H9B),
 C6(H6A,H6B), C24(H24A,H24B), C13(H13A,H13B), C14(H14A,H14B), C22(H22C,H22D),
 C22(H22A,H22B), C17(H17A,H17B), C19(H19A,H19B), C18(H18A,H18B), C23(H23C,H23D),
  C23(H23A,H23B), C16(H16A,H16B), C15(H15A,H15B), C20(H20A,H20B), C21(H21A,H21B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sc1 Sc 0.63437(5) 0.25283(10) 0.34313(8) 0.0225(3) Uani 1 1 d . . . . .
Cl1 Cl 0.50887(7) 0.25364(16) 0.34507(12) 0.0364(5) Uani 1 1 d . . . . .
Cl2 Cl 0.75875(7) 0.24622(16) 0.34657(11) 0.0321(5) Uani 1 1 d . . . . .
O1 O 0.6441(2) 0.4172(5) 0.2838(3) 0.0267(13) Uani 1 1 d . . . . .
O4 O 0.6380(2) 0.0567(4) 0.3500(3) 0.0295(13) Uani 1 1 d . . . . .
O3 O 0.6298(2) 0.1939(5) 0.4432(3) 0.0351(15) Uani 1 1 d . . . . .
O5 O 0.6268(2) 0.1789(5) 0.2438(3) 0.0300(14) Uani 1 1 d . . . . .
O6 O 0.6067(3) 0.3546(5) 0.1423(3) 0.0435(15) Uani 1 1 d . . . . .
O2 O 0.6305(2) 0.4113(5) 0.4041(3) 0.0319(14) Uani 1 1 d . . . . .
C5 C 0.6497(4) 0.0756(8) 0.4593(5) 0.042(3) Uani 1 1 d . . . . .
H5A H 0.631019 0.053028 0.501275 0.050 Uiso 1 1 calc R U . . .
H5B H 0.700563 0.068574 0.460585 0.050 Uiso 1 1 calc R U . . .
C2 C 0.6006(4) 0.5150(7) 0.3748(5) 0.036(2) Uani 1 1 d . . . . .
H2A H 0.606366 0.585741 0.402238 0.044 Uiso 1 1 calc R U . . .
H2B H 0.550900 0.502676 0.366738 0.044 Uiso 1 1 calc R U . . .
C12 C 0.6844(3) 0.4246(7) 0.2263(5) 0.033(2) Uani 1 1 d . . . . .
H12A H 0.707699 0.347430 0.219068 0.039 Uiso 1 1 calc R U . . .
H12B H 0.720396 0.486096 0.231665 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6425(4) 0.2824(8) 0.4907(5) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.692600 0.296728 0.495261 0.048 Uiso 1 1 calc R U . . .
H4B H 0.623901 0.256519 0.532161 0.048 Uiso 1 1 calc R U . . .
C1 C 0.6385(4) 0.5306(7) 0.3143(5) 0.035(2) Uani 1 1 d . . . . .
H1A H 0.613581 0.586982 0.286481 0.042 Uiso 1 1 calc R U . . .
H1B H 0.685028 0.563184 0.322659 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6412(4) 0.4549(8) 0.1685(5) 0.043(2) Uani 1 1 d . . . . .
H11A H 0.606597 0.515503 0.180536 0.052 Uiso 1 1 calc R U . . .
H11B H 0.671411 0.490142 0.135727 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5522(3) 0.3068(8) 0.1804(5) 0.040(2) Uani 1 1 d . . . . .
H10A H 0.508658 0.308195 0.155922 0.048 Uiso 1 1 calc R U . . .
H10B H 0.545903 0.357099 0.218486 0.048 Uiso 1 1 calc R U . . .
C3 C 0.6067(4) 0.3931(8) 0.4684(5) 0.044(2) Uani 1 1 d . . . . .
H3A H 0.556056 0.382373 0.469306 0.052 Uiso 1 1 calc R U . . .
H3B H 0.618957 0.461786 0.495470 0.052 Uiso 1 1 calc R U . . .
C8 C 0.6616(4) 0.0633(7) 0.2428(5) 0.034(2) Uani 1 1 d . . . . .
H8A H 0.711654 0.074350 0.249669 0.041 Uiso 1 1 calc R U . . .
H8B H 0.654970 0.024924 0.200972 0.041 Uiso 1 1 calc R U . . .
C7 C 0.6325(4) -0.0140(7) 0.2938(5) 0.032(2) Uani 1 1 d . . . . .
H7A H 0.583814 -0.034143 0.284781 0.038 Uiso 1 1 calc R U . . .
H7B H 0.659278 -0.088516 0.297929 0.038 Uiso 1 1 calc R U . . .
C9 C 0.5676(4) 0.1820(8) 0.2003(5) 0.042(2) Uani 1 1 d . . . . .
H9A H 0.526707 0.147615 0.221661 0.050 Uiso 1 1 calc R U . . .
H9B H 0.577724 0.133035 0.162433 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6207(4) -0.0016(7) 0.4089(5) 0.034(2) Uani 1 1 d . . . . .
H6A H 0.641303 -0.082094 0.410658 0.041 Uiso 1 1 calc R U . . .
H6B H 0.570125 -0.008778 0.413548 0.041 Uiso 1 1 calc R U . . .
Sc2 Sc 0.38157(5) 0.74768(12) 0.35053(8) 0.0227(3) Uani 1 1 d . . . . .
Cl3 Cl 0.25670(7) 0.73700(17) 0.36325(11) 0.0375(6) Uani 1 1 d . . . . .
Cl4 Cl 0.50589(7) 0.76029(15) 0.34151(12) 0.0322(5) Uani 1 1 d . . . . .
O7 O 0.3798(2) 0.9079(5) 0.2876(3) 0.0280(13) Uani 1 1 d . . . . .
O8 O 0.3789(2) 0.9074(5) 0.4105(3) 0.0261(13) Uani 1 1 d . . . . .
O9 O 0.3870(2) 0.6942(5) 0.4509(3) 0.0298(13) Uani 1 1 d . . . . .
O12 O 0.2982(3) 0.8678(6) 0.1769(4) 0.040(2) Uani 0.832(14) 1 d D . P A 1
O11 O 0.3666(2) 0.6677(5) 0.2543(3) 0.0341(15) Uani 1 1 d . . . . .
O10 O 0.3956(2) 0.5524(4) 0.3581(3) 0.0290(14) Uani 1 1 d . . . . .
C24 C 0.4118(3) 0.9094(7) 0.2254(5) 0.036(2) Uani 1 1 d . . . . .
H24A H 0.431774 0.830119 0.216364 0.043 Uiso 1 1 calc R U . . .
H24B H 0.449769 0.968214 0.225130 0.043 Uiso 1 1 calc R U . . .
C13 C 0.3838(4) 1.0229(8) 0.3185(5) 0.038(2) Uani 1 1 d . . . . .
H13A H 0.360434 1.083996 0.292476 0.046 Uiso 1 1 calc R U . . .
H13B H 0.432584 1.046613 0.324027 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3496(4) 1.0122(7) 0.3813(5) 0.036(2) Uani 1 1 d . . . . .
H14A H 0.358645 1.083539 0.407531 0.043 Uiso 1 1 calc R U . . .
H14B H 0.299154 1.003047 0.376135 0.043 Uiso 1 1 calc R U . . .
C22 C 0.3068(4) 0.7489(9) 0.1630(5) 0.050(3) Uani 1 1 d D U . . .
H22C H 0.304530 0.693760 0.126512 0.060 Uiso 0.168(14) 1 calc R U P A 2
H22D H 0.260620 0.786118 0.164697 0.060 Uiso 0.168(14) 1 calc R U P A 2
H22A H 0.352273 0.738947 0.142451 0.060 Uiso 0.832(14) 1 calc R U P A 1
H22B H 0.271319 0.725892 0.131662 0.060 Uiso 0.832(14) 1 calc R U P A 1
C17 C 0.4099(4) 0.5765(8) 0.4683(5) 0.036(2) Uani 1 1 d . . . . .
H17A H 0.392286 0.554231 0.510685 0.043 Uiso 1 1 calc R U . . .
H17B H 0.460881 0.572289 0.468829 0.043 Uiso 1 1 calc R U . . .
C19 C 0.3846(4) 0.4780(8) 0.3031(5) 0.034(2) Uani 1 1 d . . . . .
H19A H 0.335613 0.454181 0.299379 0.041 Uiso 1 1 calc R U . . .
H19B H 0.413585 0.405607 0.304809 0.041 Uiso 1 1 calc R U . . .
C18 C 0.3809(3) 0.4963(7) 0.4181(5) 0.033(2) Uani 1 1 d . . . . .
H18A H 0.402722 0.416760 0.420206 0.040 Uiso 1 1 calc R U . . .
H18B H 0.330562 0.486770 0.423838 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3608(4) 0.9407(8) 0.1742(5) 0.046(2) Uani 1 1 d D U . . .
H23C H 0.317910 0.971110 0.193749 0.056 Uiso 0.168(14) 1 calc R U P A 2
H23D H 0.380113 1.004051 0.146912 0.056 Uiso 0.168(14) 1 calc R U P A 2
H23A H 0.347976 1.025556 0.178468 0.056 Uiso 0.832(14) 1 calc R U P A 1
H23B H 0.382950 0.930042 0.132340 0.056 Uiso 0.832(14) 1 calc R U P A 1
C16 C 0.3975(3) 0.7836(7) 0.4988(4) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.447004 0.802583 0.503366 0.039 Uiso 1 1 calc R U . . .
H16B H 0.379362 0.756613 0.540212 0.039 Uiso 1 1 calc R U . . .
C15 C 0.3580(4) 0.8900(8) 0.4751(5) 0.036(2) Uani 1 1 d . . . . .
H15A H 0.307823 0.875127 0.477513 0.043 Uiso 1 1 calc R U . . .
H15B H 0.369018 0.961135 0.500842 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4054(4) 0.5567(7) 0.2498(5) 0.038(2) Uani 1 1 d . . . . .
H20A H 0.455388 0.573196 0.252054 0.045 Uiso 1 1 calc R U . . .
H20B H 0.395565 0.517165 0.208802 0.045 Uiso 1 1 calc R U . . .
Cl9 Cl 0.64370(12) 0.7347(2) 0.68619(13) 0.0508(6) Uani 1 1 d . . . . .
Cl10 Cl 0.72575(9) 0.54529(18) 0.58284(14) 0.0491(6) Uani 1 1 d . . . . .
Cl12 Cl 0.73443(9) 0.8533(2) 0.55634(14) 0.0502(6) Uani 1 1 d . . . . .
Cl11 Cl 0.58129(9) 0.7054(2) 0.53126(14) 0.0581(8) Uani 1 1 d . . . . .
Al2 Al 0.67169(9) 0.7114(2) 0.58879(15) 0.0326(6) Uani 1 1 d . . . . .
Cl5 Cl 0.38535(12) 0.2170(2) 0.68343(14) 0.0561(7) Uani 1 1 d . . . . .
Cl8 Cl 0.50109(9) 0.3780(2) 0.59478(14) 0.0534(6) Uani 1 1 d . . . . .
Cl7 Cl 0.34986(11) 0.2639(3) 0.52424(14) 0.0602(8) Uani 1 1 d . . . . .
Cl6 Cl 0.48314(11) 0.0722(2) 0.56846(19) 0.0812(11) Uani 1 1 d . . . . .
Al1 Al 0.42953(10) 0.2327(2) 0.59197(15) 0.0365(6) Uani 1 1 d . . . . .
C21 C 0.3030(4) 0.6668(8) 0.2157(5) 0.043(2) Uani 1 1 d . . . . .
H21A H 0.295028 0.585430 0.199249 0.052 Uiso 1 1 calc R U . . .
H21B H 0.263308 0.688341 0.242861 0.052 Uiso 1 1 calc R U . . .
O12A O 0.3462(14) 0.8413(18) 0.1380(14) 0.036(10) Uani 0.168(14) 1 d D U P A 2


_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
Sc1 Cl1 2.437(2) . ?
Sc1 Cl2 2.417(2) . ?
Sc1 O1 2.238(6) . ?
Sc1 O4 2.209(5) . ?
Sc1 O3 2.215(7) . ?
Sc1 O5 2.259(6) . ?
Sc1 O2 2.198(6) . ?
O1 C12 1.447(10) . ?
O1 C1 1.431(9) . ?
O4 C7 1.431(11) . ?
O4 C6 1.445(11) . ?
O3 C5 1.426(10) . ?
O3 C4 1.432(10) . ?
O5 C8 1.464(9) . ?
O5 C9 1.472(9) . ?
O6 C11 1.424(10) . ?
O6 C10 1.432(10) . ?
O2 C2 1.441(10) . ?
O2 C3 1.447(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.484(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.484(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.516(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.501(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.495(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.493(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
Sc2 Cl3 2.442(2) . ?
Sc2 Cl4 2.425(2) . ?
Sc2 O7 2.237(6) . ?
Sc2 O8 2.196(6) . ?
Sc2 O9 2.203(6) . ?
Sc2 O11 2.238(7) . ?
Sc2 O10 2.217(5) . ?
O7 C24 1.453(11) . ?
O7 C13 1.449(10) . ?
O8 C14 1.445(9) . ?
O8 C15 1.435(11) . ?
O9 C17 1.443(10) . ?
O9 C16 1.439(10) . ?
O12 C22 1.377(11) . ?
O12 C23 1.466(9) . ?
O11 C20 1.460(9) . ?
O11 C21 1.481(9) . ?
O10 C19 1.447(11) . ?
O10 C18 1.442(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.505(12) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.487(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.445(14) . ?
C22 O12A 1.39(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.501(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.487(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 O12A 1.382(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.504(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Cl9 Al2 2.141(4) . ?
Cl10 Al2 2.145(3) . ?
Cl12 Al2 2.121(3) . ?
Cl11 Al2 2.135(3) . ?
Cl5 Al1 2.118(4) . ?
Cl8 Al1 2.144(3) . ?
Cl7 Al1 2.134(3) . ?
Cl6 Al1 2.141(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
Cl2 Sc1 Cl1 176.90(11) . . ?
O1 Sc1 Cl1 95.19(12) . . ?
O1 Sc1 Cl2 87.60(12) . . ?
O1 Sc1 O5 77.9(2) . . ?
O4 Sc1 Cl1 91.98(12) . . ?
O4 Sc1 Cl2 86.31(12) . . ?
O4 Sc1 O1 148.9(2) . . ?
O4 Sc1 O3 69.0(2) . . ?
O4 Sc1 O5 72.3(2) . . ?
O3 Sc1 Cl1 86.84(13) . . ?
O3 Sc1 Cl2 90.13(13) . . ?
O3 Sc1 O1 141.5(2) . . ?
O3 Sc1 O5 140.51(19) . . ?
O5 Sc1 Cl1 87.25(13) . . ?
O5 Sc1 Cl2 94.67(13) . . ?
O2 Sc1 Cl1 87.31(13) . . ?
O2 Sc1 Cl2 92.37(13) . . ?
O2 Sc1 O1 70.2(2) . . ?
O2 Sc1 O4 140.4(3) . . ?
O2 Sc1 O3 71.5(2) . . ?
O2 Sc1 O5 147.0(2) . . ?
C12 O1 Sc1 124.2(4) . . ?
C1 O1 Sc1 118.6(5) . . ?
C1 O1 C12 111.4(6) . . ?
C7 O4 Sc1 119.8(5) . . ?
C7 O4 C6 116.3(6) . . ?
C6 O4 Sc1 120.1(5) . . ?
C5 O3 Sc1 119.6(6) . . ?
C5 O3 C4 115.7(7) . . ?
C4 O3 Sc1 116.9(5) . . ?
C8 O5 Sc1 108.1(5) . . ?
C8 O5 C9 111.9(6) . . ?
C9 O5 Sc1 128.3(5) . . ?
C11 O6 C10 115.3(7) . . ?
C2 O2 Sc1 114.7(5) . . ?
C2 O2 C3 112.8(6) . . ?
C3 O2 Sc1 116.4(5) . . ?
O3 C5 H5A 110.6 . . ?
O3 C5 H5B 110.6 . . ?
O3 C5 C6 105.7(8) . . ?
H5A C5 H5B 108.7 . . ?
C6 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
O2 C2 H2A 110.7 . . ?
O2 C2 H2B 110.7 . . ?
O2 C2 C1 105.4(6) . . ?
H2A C2 H2B 108.8 . . ?
C1 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
O1 C12 H12A 109.0 . . ?
O1 C12 H12B 109.0 . . ?
O1 C12 C11 112.8(6) . . ?
H12A C12 H12B 107.8 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
O3 C4 H4A 110.5 . . ?
O3 C4 H4B 110.5 . . ?
O3 C4 C3 106.0(7) . . ?
H4A C4 H4B 108.7 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
O1 C1 C2 108.5(7) . . ?
O1 C1 H1A 110.0 . . ?
O1 C1 H1B 110.0 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
O6 C11 C12 113.3(7) . . ?
O6 C11 H11A 108.9 . . ?
O6 C11 H11B 108.9 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O6 C10 H10A 109.4 . . ?
O6 C10 H10B 109.4 . . ?
O6 C10 C9 111.2(6) . . ?
H10A C10 H10B 108.0 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
O2 C3 C4 105.2(7) . . ?
O2 C3 H3A 110.7 . . ?
O2 C3 H3B 110.7 . . ?
C4 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
O5 C8 H8A 109.8 . . ?
O5 C8 H8B 109.8 . . ?
O5 C8 C7 109.3(6) . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
O4 C7 C8 104.2(6) . . ?
O4 C7 H7A 110.9 . . ?
O4 C7 H7B 110.9 . . ?
C8 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
O5 C9 C10 110.7(6) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O4 C6 C5 105.3(7) . . ?
O4 C6 H6A 110.7 . . ?
O4 C6 H6B 110.7 . . ?
C5 C6 H6A 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
Cl4 Sc2 Cl3 178.12(12) . . ?
O7 Sc2 Cl3 95.15(13) . . ?
O7 Sc2 Cl4 85.50(12) . . ?
O7 Sc2 O11 77.5(2) . . ?
O8 Sc2 Cl3 87.33(12) . . ?
O8 Sc2 Cl4 91.20(12) . . ?
O8 Sc2 O7 71.5(2) . . ?
O8 Sc2 O9 70.8(2) . . ?
O8 Sc2 O11 147.9(2) . . ?
O8 Sc2 O10 140.4(2) . . ?
O9 Sc2 Cl3 85.92(13) . . ?
O9 Sc2 Cl4 92.49(13) . . ?
O9 Sc2 O7 142.2(2) . . ?
O9 Sc2 O11 140.2(2) . . ?
O9 Sc2 O10 69.8(2) . . ?
O11 Sc2 Cl3 87.21(14) . . ?
O11 Sc2 Cl4 94.66(14) . . ?
O10 Sc2 Cl3 93.73(12) . . ?
O10 Sc2 Cl4 86.65(12) . . ?
O10 Sc2 O7 147.3(2) . . ?
O10 Sc2 O11 71.6(2) . . ?
C24 O7 Sc2 122.6(4) . . ?
C13 O7 Sc2 116.8(5) . . ?
C13 O7 C24 111.9(6) . . ?
C14 O8 Sc2 115.5(5) . . ?
C15 O8 Sc2 116.2(5) . . ?
C15 O8 C14 113.8(6) . . ?
C17 O9 Sc2 120.6(5) . . ?
C16 O9 Sc2 119.4(5) . . ?
C16 O9 C17 114.7(6) . . ?
C22 O12 C23 115.7(6) . . ?
C20 O11 Sc2 109.6(5) . . ?
C20 O11 C21 112.8(6) . . ?
C21 O11 Sc2 127.6(5) . . ?
C19 O10 Sc2 119.7(5) . . ?
C18 O10 Sc2 118.2(5) . . ?
C18 O10 C19 114.9(6) . . ?
O7 C24 H24A 109.3 . . ?
O7 C24 H24B 109.3 . . ?
O7 C24 C23 111.7(6) . . ?
H24A C24 H24B 107.9 . . ?
C23 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
O7 C13 H13A 110.2 . . ?
O7 C13 H13B 110.2 . . ?
O7 C13 C14 107.7(7) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
O8 C14 C13 105.6(7) . . ?
O8 C14 H14A 110.6 . . ?
O8 C14 H14B 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.8 . . ?
O12 C22 H22A 108.1 . . ?
O12 C22 H22B 108.1 . . ?
O12 C22 C21 116.8(9) . . ?
H22C C22 H22D 104.5 . . ?
H22A C22 H22B 107.3 . . ?
C21 C22 H22C 101.3 . . ?
C21 C22 H22D 101.3 . . ?
C21 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
O12A C22 H22C 101.3 . . ?
O12A C22 H22D 101.3 . . ?
O12A C22 C21 142.7(14) . . ?
O9 C17 H17A 110.8 . . ?
O9 C17 H17B 110.8 . . ?
O9 C17 C18 104.8(7) . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
O10 C19 H19A 111.2 . . ?
O10 C19 H19B 111.2 . . ?
O10 C19 C20 102.9(7) . . ?
H19A C19 H19B 109.1 . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
O10 C18 C17 106.3(6) . . ?
O10 C18 H18A 110.5 . . ?
O10 C18 H18B 110.5 . . ?
C17 C18 H18A 110.5 . . ?
C17 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
O12 C23 C24 112.8(8) . . ?
O12 C23 H23A 109.0 . . ?
O12 C23 H23B 109.0 . . ?
C24 C23 H23C 109.7 . . ?
C24 C23 H23D 109.7 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23C C23 H23D 108.2 . . ?
H23A C23 H23B 107.8 . . ?
O12A C23 C24 110.0(15) . . ?
O12A C23 H23C 109.7 . . ?
O12A C23 H23D 109.7 . . ?
O9 C16 H16A 110.9 . . ?
O9 C16 H16B 110.9 . . ?
O9 C16 C15 104.5(6) . . ?
H16A C16 H16B 108.9 . . ?
C15 C16 H16A 110.9 . . ?
C15 C16 H16B 110.9 . . ?
O8 C15 C16 106.3(6) . . ?
O8 C15 H15A 110.5 . . ?
O8 C15 H15B 110.5 . . ?
C16 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
O11 C20 C19 108.6(7) . . ?
O11 C20 H20A 110.0 . . ?
O11 C20 H20B 110.0 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
Cl9 Al2 Cl10 106.67(15) . . ?
Cl12 Al2 Cl9 111.30(15) . . ?
Cl12 Al2 Cl10 110.77(12) . . ?
Cl12 Al2 Cl11 108.20(16) . . ?
Cl11 Al2 Cl9 109.91(13) . . ?
Cl11 Al2 Cl10 109.98(14) . . ?
Cl5 Al1 Cl8 107.49(16) . . ?
Cl5 Al1 Cl7 109.25(14) . . ?
Cl5 Al1 Cl6 109.73(18) . . ?
Cl7 Al1 Cl8 111.29(16) . . ?
Cl7 Al1 Cl6 109.61(17) . . ?
Cl6 Al1 Cl8 109.44(13) . . ?
O11 C21 H21A 109.2 . . ?
O11 C21 H21B 109.2 . . ?
C22 C21 O11 112.1(7) . . ?
C22 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C23 O12A C22 120(2) . . ?

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
Sc1 O1 C12 C11 119.0(6) . . . . ?
Sc1 O1 C1 C2 -22.1(7) . . . . ?
Sc1 O4 C7 C8 28.8(6) . . . . ?
Sc1 O4 C6 C5 -38.2(7) . . . . ?
Sc1 O3 C5 C6 -41.4(7) . . . . ?
Sc1 O3 C4 C3 40.4(8) . . . . ?
Sc1 O5 C8 C7 53.6(7) . . . . ?
Sc1 O5 C9 C10 66.7(9) . . . . ?
Sc1 O2 C2 C1 -52.3(7) . . . . ?
Sc1 O2 C3 C4 44.1(8) . . . . ?
O1 C12 C11 O6 -81.3(9) . . . . ?
O3 C5 C6 O4 46.8(7) . . . . ?
O3 C4 C3 O2 -51.8(9) . . . . ?
O5 C8 C7 O4 -53.0(8) . . . . ?
O6 C10 C9 O5 66.5(10) . . . . ?
O2 C2 C1 O1 45.4(8) . . . . ?
C5 O3 C4 C3 -170.3(6) . . . . ?
C2 O2 C3 C4 179.7(6) . . . . ?
C12 O1 C1 C2 -176.4(6) . . . . ?
C4 O3 C5 C6 170.3(6) . . . . ?
C1 O1 C12 C11 -88.5(8) . . . . ?
C11 O6 C10 C9 -117.2(8) . . . . ?
C10 O6 C11 C12 69.2(9) . . . . ?
C3 O2 C2 C1 171.3(7) . . . . ?
C8 O5 C9 C10 -155.3(7) . . . . ?
C7 O4 C6 C5 163.7(6) . . . . ?
C9 O5 C8 C7 -92.8(8) . . . . ?
C6 O4 C7 C8 -173.0(5) . . . . ?
Sc2 O7 C24 C23 122.8(6) . . . . ?
Sc2 O7 C13 C14 -31.7(7) . . . . ?
Sc2 O8 C14 C13 -48.8(7) . . . . ?
Sc2 O8 C15 C16 46.4(7) . . . . ?
Sc2 O9 C17 C18 -37.3(7) . . . . ?
Sc2 O9 C16 C15 36.0(7) . . . . ?
Sc2 O11 C20 C19 54.5(7) . . . . ?
Sc2 O11 C21 C22 106.1(9) . . . . ?
Sc2 O10 C19 C20 31.6(6) . . . . ?
Sc2 O10 C18 C17 -41.8(6) . . . . ?
O7 C24 C23 O12 -51.1(10) . . . . ?
O7 C24 C23 O12A -108.5(13) . . . . ?
O7 C13 C14 O8 49.5(8) . . . . ?
O9 C17 C18 O10 46.8(7) . . . . ?
O9 C16 C15 O8 -49.7(7) . . . . ?
O12 C22 C21 O11 -76.7(9) . . . . ?
O10 C19 C20 O11 -54.1(7) . . . . ?
C24 O7 C13 C14 179.7(6) . . . . ?
C24 C23 O12A C22 71(3) . . . . ?
C13 O7 C24 C23 -90.8(8) . . . . ?
C14 O8 C15 C16 -175.7(6) . . . . ?
C22 O12 C23 C24 -67.2(11) . . . . ?
C17 O9 C16 C15 -169.5(6) . . . . ?
C19 O10 C18 C17 167.8(6) . . . . ?
C18 O10 C19 C20 -178.4(5) . . . . ?
C23 O12 C22 C21 106.8(9) . . . . ?
C16 O9 C17 C18 168.5(6) . . . . ?
C15 O8 C14 C13 173.0(6) . . . . ?
C20 O11 C21 C22 -112.2(9) . . . . ?
C21 O11 C20 C19 -94.1(9) . . . . ?
C21 C22 O12A C23 -55(4) . . . . ?
O12A C22 C21 O11 -10(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.42(6)
2 0.58(6)

####################################################################### 
# 
# 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_[hfcl2(15c5)][na2al4cl16]
_database_code_depnum_ccdc_archive 'CCDC 2443623'
loop_
_audit_author_name
_audit_author_address
'Carsten Donsbach'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2025-04-14 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 Cl2 Hf O5, Al4 Cl16 Na2'
_chemical_formula_sum            'C10 H20 Al4 Cl18 Hf Na2 O5'
_chemical_formula_weight         1190.75
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.9975(11)
_cell_length_b                   14.909(2)
_cell_length_c                   12.5159(13)
_cell_angle_alpha                90
_cell_angle_beta                 102.438(8)
_cell_angle_gamma                90
_cell_volume                     2004.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11752
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.86
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.694
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    3.936
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.4924
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25099
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.666
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'IPDS II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5309
_reflns_number_total             9231
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.54(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.816
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9231
_refine_ls_number_restraints     760
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      0.791
_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)+(0.0371P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.46(3)
 0.54(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3. Uiso/Uaniso restraints and constraints
O1_1 \\sim O2_1 \\sim O3_1 \\sim O4_1 \\sim O5_1 \\sim C1_1 \\sim C2_1 \\sim
C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C7_1 \\sim C8_1 \\sim C9_1 \\sim
C10_1 \\sim O1_2 \\sim O2_2 \\sim O3_2 \\sim O4_2 \\sim O5_2 \\sim C1_2 \\sim
C2_2 \\sim C3_2 \\sim C4_2 \\sim C5_2 \\sim C6_2 \\sim C7_2 \\sim C8_2 \\sim
C9_2 \\sim C10_2: within 1.7A with sigma of 0.02 and sigma for terminal atoms
of 0.04 within 1.7A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1_1, O2_1, O3_1, O4_1, O5_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
 C9_1, C10_1
 O1_2, O2_2, O3_2, O4_2, O5_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2,
 C9_2, C10_2
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{O1_2, O2_2, O3_2, O4_2, O5_2, C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2,
C9_2, C10_2}
as
{O1_1, O2_1, O3_1, O4_1, O5_1, C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1,
C9_1, C10_1} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Fixed Sof: O1(0.62) O2(0.62) O3(0.62) O4(0.62) O5(0.62) C1(0.62) H1A(0.62)
 H1B(0.62) C2(0.62) H2A(0.62) H2B(0.62) C3(0.62) H3A(0.62) H3B(0.62) C4(0.62)
 H4A(0.62) H4B(0.62) C5(0.62) H5A(0.62) H5B(0.62) C6(0.62) H6A(0.62) H6B(0.62)
 C7(0.62) H7A(0.62) H7B(0.62) C8(0.62) H8A(0.62) H8B(0.62) C9(0.62) H9A(0.62)
 H9B(0.62) C10(0.62) H10A(0.62) H10B(0.62) O1(0.38) O2(0.38) O3(0.38) O4(0.38)
 O5(0.38) C1(0.38) H1A(0.38) H1B(0.38) C2(0.38) H2A(0.38) H2B(0.38) C3(0.38)
 H3A(0.38) H3B(0.38) C4(0.38) H4A(0.38) H4B(0.38) C5(0.38) H5A(0.38) H5B(0.38)
 C6(0.38) H6A(0.38) H6B(0.38) C7(0.38) H7A(0.38) H7B(0.38) C8(0.38) H8A(0.38)
 H8B(0.38) C9(0.38) H9A(0.38) H9B(0.38) C10(0.38) H10A(0.38) H10B(0.38)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C1(H1A,H1B), C2(H2A,
 H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,
 H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Hf1 Hf 0.74984(18) 0.7491(3) 0.74990(16) 0.04366(10) Uani 1 1 d . . . . .
Cl1 Cl 0.8955(8) 0.7887(7) 0.9136(7) 0.064(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6067(9) 0.7075(7) 0.5864(8) 0.071(3) Uani 1 1 d . . . . .
Cl10 Cl 0.8583(11) 0.9287(8) 0.1573(9) 0.081(3) Uani 1 1 d . . . . .
Cl15 Cl 1.0907(10) 0.8536(9) 0.3892(8) 0.090(3) Uani 1 1 d . . . . .
Cl3 Cl 0.0915(11) 0.6001(9) 0.0879(10) 0.080(3) Uani 1 1 d . . . . .
Cl12 Cl 0.7774(12) 0.4537(7) 0.1555(9) 0.094(3) Uani 1 1 d . . . . .
Cl4 Cl 0.2104(12) 0.6941(9) -0.1276(9) 0.079(3) Uani 1 1 d . . . . .
Cl17 Cl 1.4141(11) 0.8953(7) 0.4115(10) 0.072(3) Uani 1 1 d . . . . .
Cl5 Cl 0.1982(10) 0.8162(7) 0.1153(8) 0.070(3) Uani 1 1 d . . . . .
Cl11 Cl 0.7374(13) 1.0479(7) 0.3469(9) 0.094(3) Uani 1 1 d . . . . .
Cl6 Cl 0.4043(10) 0.6391(7) 0.1138(9) 0.083(3) Uani 1 1 d . . . . .
Cl14 Cl 0.9572(10) 0.5923(9) 0.3542(10) 0.084(3) Uani 1 1 d . . . . .
Cl7 Cl 0.5452(11) 0.9042(8) 0.1531(10) 0.077(3) Uani 1 1 d . . . . .
Cl16 Cl 1.2985(11) 0.6812(7) 0.3857(9) 0.073(3) Uani 1 1 d . . . . .
Cl8 Cl 0.6420(10) 0.5726(7) 0.3484(8) 0.066(2) Uani 1 1 d . . . . .
Cl18 Cl 1.2969(13) 0.8001(10) 0.6269(8) 0.084(3) Uani 1 1 d . . . . .
Cl9 Cl 0.7532(11) 0.8160(7) 0.3632(9) 0.074(3) Uani 1 1 d . . . . .
Cl13 Cl 0.7448(10) 0.6777(7) 0.1289(8) 0.076(3) Uani 1 1 d . . . . .
Al1 Al 0.2207(10) 0.6901(7) 0.0442(9) 0.060(3) Uani 1 1 d . . . . .
Al4 Al 1.2758(9) 0.8098(8) 0.4571(8) 0.052(2) Uani 1 1 d . . . . .
Al2 Al 0.7219(11) 0.9274(8) 0.2503(8) 0.052(2) Uani 1 1 d . . . . .
Al3 Al 0.7772(10) 0.5687(9) 0.2428(9) 0.062(3) Uani 1 1 d . . . . .
Na1 Na 0.5188(14) 0.7431(15) 0.3039(15) 0.099(4) Uani 1 1 d . . . . .
Na2 Na 0.9912(14) 0.7531(13) 0.1961(15) 0.094(4) Uani 1 1 d . . . . .
O1_1 O 0.666(2) 0.6489(12) 0.832(2) 0.045(4) Uani 0.62 1 d D U P A 1
O2_1 O 0.594(3) 0.8107(14) 0.812(3) 0.050(5) Uani 0.62 1 d D U P A 1
O3_1 O 0.734(3) 0.8936(13) 0.711(2) 0.051(5) Uani 0.62 1 d D U P A 1
O4_1 O 0.878(2) 0.7847(15) 0.651(2) 0.065(6) Uani 0.62 1 d D U P A 1
O5_1 O 0.849(3) 0.6327(16) 0.734(2) 0.060(5) Uani 0.62 1 d D U P A 1
C1_1 C 0.545(3) 0.671(2) 0.863(3) 0.062(6) Uani 0.62 1 d D U P A 1
H1A_1 H 0.476905 0.656842 0.802400 0.075 Uiso 0.62 1 calc R U P A 1
H1B_1 H 0.536475 0.635637 0.925446 0.075 Uiso 0.62 1 calc R U P A 1
C2_1 C 0.541(4) 0.762(2) 0.888(4) 0.062(6) Uani 0.62 1 d D U P A 1
H2A_1 H 0.587858 0.772739 0.961880 0.075 Uiso 0.62 1 calc R U P A 1
H2B_1 H 0.455663 0.780338 0.883325 0.075 Uiso 0.62 1 calc R U P A 1
C3_1 C 0.592(4) 0.9068(19) 0.818(4) 0.058(6) Uani 0.62 1 d D U P A 1
H3A_1 H 0.656082 0.927913 0.878835 0.069 Uiso 0.62 1 calc R U P A 1
H3B_1 H 0.511778 0.927465 0.828541 0.069 Uiso 0.62 1 calc R U P A 1
C4_1 C 0.617(3) 0.942(2) 0.708(3) 0.058(6) Uani 0.62 1 d D U P A 1
H4A_1 H 0.551533 0.924364 0.646467 0.070 Uiso 0.62 1 calc R U P A 1
H4B_1 H 0.627581 1.006429 0.708498 0.070 Uiso 0.62 1 calc R U P A 1
C5_1 C 0.802(4) 0.934(3) 0.636(4) 0.071(8) Uani 0.62 1 d D U P A 1
H5A_1 H 0.752221 0.933275 0.561464 0.085 Uiso 0.62 1 calc R U P A 1
H5B_1 H 0.824571 0.995141 0.656345 0.085 Uiso 0.62 1 calc R U P A 1
C6_1 C 0.910(4) 0.880(2) 0.643(4) 0.070(7) Uani 0.62 1 d D U P A 1
H6A_1 H 0.972618 0.897387 0.706930 0.084 Uiso 0.62 1 calc R U P A 1
H6B_1 H 0.944737 0.889173 0.578759 0.084 Uiso 0.62 1 calc R U P A 1
C7_1 C 0.974(4) 0.718(3) 0.638(4) 0.074(7) Uani 0.62 1 d D U P A 1
H7A_1 H 0.996689 0.725864 0.568018 0.089 Uiso 0.62 1 calc R U P A 1
H7B_1 H 1.048134 0.725353 0.695799 0.089 Uiso 0.62 1 calc R U P A 1
C8_1 C 0.919(3) 0.634(2) 0.645(2) 0.063(6) Uani 0.62 1 d D U P A 1
H8A_1 H 0.983233 0.588003 0.658831 0.075 Uiso 0.62 1 calc R U P A 1
H8B_1 H 0.862880 0.619987 0.575841 0.075 Uiso 0.62 1 calc R U P A 1
C9_1 C 0.833(3) 0.559(2) 0.807(2) 0.062(5) Uani 0.62 1 d D U P A 1
H9A_1 H 0.886047 0.568647 0.879319 0.074 Uiso 0.62 1 calc R U P A 1
H9B_1 H 0.856005 0.502504 0.779020 0.074 Uiso 0.62 1 calc R U P A 1
C10_1 C 0.699(3) 0.5578(17) 0.815(2) 0.064(5) Uani 0.62 1 d D U P A 1
H10A_1 H 0.647609 0.534669 0.747589 0.077 Uiso 0.62 1 calc R U P A 1
H10B_1 H 0.687599 0.520159 0.875065 0.077 Uiso 0.62 1 calc R U P A 1
O1_2 O 0.615(3) 0.719(2) 0.853(3) 0.054(7) Uani 0.38 1 d D U P A 2
O2_2 O 0.650(4) 0.862(2) 0.761(4) 0.065(7) Uani 0.38 1 d D U P A 2
O3_2 O 0.818(3) 0.840(2) 0.660(4) 0.064(7) Uani 0.38 1 d D U P A 2
O4_2 O 0.902(4) 0.686(3) 0.692(4) 0.053(8) Uani 0.38 1 d D U P A 2
O5_2 O 0.765(4) 0.600(2) 0.799(3) 0.050(7) Uani 0.38 1 d D U P A 2
C1_2 C 0.550(5) 0.799(3) 0.883(4) 0.069(8) Uani 0.38 1 d D U P A 2
H1A_2 H 0.464885 0.782915 0.884230 0.082 Uiso 0.38 1 calc R U P A 2
H1B_2 H 0.590400 0.817700 0.956596 0.082 Uiso 0.38 1 calc R U P A 2
C2_2 C 0.549(4) 0.871(3) 0.813(4) 0.068(8) Uani 0.38 1 d D U P A 2
H2A_2 H 0.555059 0.926498 0.853009 0.081 Uiso 0.38 1 calc R U P A 2
H2B_2 H 0.471491 0.870891 0.758119 0.081 Uiso 0.38 1 calc R U P A 2
C3_2 C 0.714(4) 0.943(3) 0.742(4) 0.071(8) Uani 0.38 1 d D U P A 2
H3A_2 H 0.782762 0.954317 0.803302 0.085 Uiso 0.38 1 calc R U P A 2
H3B_2 H 0.657015 0.993472 0.734800 0.085 Uiso 0.38 1 calc R U P A 2
C4_2 C 0.761(4) 0.930(3) 0.637(4) 0.067(8) Uani 0.38 1 d D U P A 2
H4A_2 H 0.693885 0.930093 0.572508 0.080 Uiso 0.38 1 calc R U P A 2
H4B_2 H 0.822322 0.975108 0.629046 0.080 Uiso 0.38 1 calc R U P A 2
C5_2 C 0.948(4) 0.835(3) 0.651(5) 0.057(8) Uani 0.38 1 d D U P A 2
H5A_2 H 0.962525 0.874629 0.592941 0.068 Uiso 0.38 1 calc R U P A 2
H5B_2 H 1.003047 0.852605 0.718906 0.068 Uiso 0.38 1 calc R U P A 2
C6_2 C 0.967(6) 0.744(3) 0.625(5) 0.056(8) Uani 0.38 1 d D U P A 2
H6A_2 H 1.055565 0.730881 0.641907 0.068 Uiso 0.38 1 calc R U P A 2
H6B_2 H 0.934747 0.733459 0.548084 0.068 Uiso 0.38 1 calc R U P A 2
C7_2 C 0.917(7) 0.588(3) 0.684(6) 0.062(9) Uani 0.38 1 d D U P A 2
H7A_2 H 0.871038 0.565897 0.614017 0.074 Uiso 0.38 1 calc R U P A 2
H7B_2 H 1.003786 0.572342 0.692225 0.074 Uiso 0.38 1 calc R U P A 2
C8_2 C 0.869(5) 0.550(3) 0.769(4) 0.063(9) Uani 0.38 1 d D U P A 2
H8A_2 H 0.936163 0.544979 0.833643 0.076 Uiso 0.38 1 calc R U P A 2
H8B_2 H 0.840567 0.489489 0.748240 0.076 Uiso 0.38 1 calc R U P A 2
C9_2 C 0.703(4) 0.578(3) 0.888(3) 0.052(7) Uani 0.38 1 d D U P A 2
H9A_2 H 0.755502 0.593657 0.958398 0.063 Uiso 0.38 1 calc R U P A 2
H9B_2 H 0.686630 0.513585 0.888616 0.063 Uiso 0.38 1 calc R U P A 2
C10_2 C 0.582(4) 0.629(3) 0.870(5) 0.054(8) Uani 0.38 1 d D U P A 2
H10A_2 H 0.523594 0.606148 0.806893 0.065 Uiso 0.38 1 calc R U P A 2
H10B_2 H 0.545301 0.624810 0.933666 0.065 Uiso 0.38 1 calc R U P A 2


_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
Hf1 Cl1 2.388(9) . ?
Hf1 Cl2 2.379(9) . ?
Hf1 O1_1 2.134(15) . ?
Hf1 O2_1 2.22(2) . ?
Hf1 O3_1 2.208(18) . ?
Hf1 O4_1 2.127(18) . ?
Hf1 O5_1 2.08(2) . ?
Hf1 O1_2 2.20(3) . ?
Hf1 O2_2 2.03(4) . ?
Hf1 O3_2 2.01(3) . ?
Hf1 O4_2 2.17(3) . ?
Hf1 O5_2 2.30(4) . ?
Cl10 Al2 2.088(14) . ?
Cl10 Na2 2.99(2) . ?
Cl15 Al4 2.132(14) . ?
Cl15 Na2 2.85(2) . ?
Cl3 Al1 2.111(16) . ?
Cl3 Na2 2.98(2) 1_455 ?
Cl12 Al3 2.034(17) . ?
Cl4 Al1 2.129(15) . ?
Cl17 Al4 2.154(14) . ?
Cl17 Na1 2.99(2) 1_655 ?
Cl5 Al1 2.117(15) . ?
Cl5 Na2 2.843(17) 1_455 ?
Cl11 Al2 2.151(15) . ?
Cl6 Al1 2.158(14) . ?
Cl6 Na1 2.89(2) . ?
Cl14 Al3 2.190(15) . ?
Cl14 Na2 3.18(2) . ?
Cl7 Al2 2.087(16) . ?
Cl7 Na1 3.11(2) . ?
Cl16 Al4 2.152(16) . ?
Cl16 Na1 2.97(2) 1_655 ?
Cl8 Al3 2.192(15) . ?
Cl8 Na1 2.88(2) . ?
Cl18 Al4 2.093(14) . ?
Cl9 Al2 2.160(15) . ?
Cl9 Na1 2.75(2) . ?
Cl13 Al3 2.140(16) . ?
Cl13 Na2 2.887(19) . ?
Al1 Na2 3.595(17) 1_455 ?
O1_1 C1_1 1.49(3) . ?
O1_1 C10_1 1.43(3) . ?
O2_1 C2_1 1.42(3) . ?
O2_1 C3_1 1.44(3) . ?
O3_1 C4_1 1.47(3) . ?
O3_1 C5_1 1.45(3) . ?
O4_1 C6_1 1.48(3) . ?
O4_1 C7_1 1.48(4) . ?
O5_1 C8_1 1.48(3) . ?
O5_1 C9_1 1.47(3) . ?
C1_1 H1A_1 0.9700 . ?
C1_1 H1B_1 0.9700 . ?
C1_1 C2_1 1.39(4) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2B_1 0.9700 . ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3B_1 0.9700 . ?
C3_1 C4_1 1.55(4) . ?
C4_1 H4A_1 0.9700 . ?
C4_1 H4B_1 0.9700 . ?
C5_1 H5A_1 0.9700 . ?
C5_1 H5B_1 0.9700 . ?
C5_1 C6_1 1.42(4) . ?
C6_1 H6A_1 0.9700 . ?
C6_1 H6B_1 0.9700 . ?
C7_1 H7A_1 0.9700 . ?
C7_1 H7B_1 0.9700 . ?
C7_1 C8_1 1.41(5) . ?
C8_1 H8A_1 0.9700 . ?
C8_1 H8B_1 0.9700 . ?
C9_1 H9A_1 0.9700 . ?
C9_1 H9B_1 0.9700 . ?
C9_1 C10_1 1.50(4) . ?
C10_1 H10A_1 0.9700 . ?
C10_1 H10B_1 0.9700 . ?
O1_2 C1_2 1.48(3) . ?
O1_2 C10_2 1.42(4) . ?
O2_2 C2_2 1.41(4) . ?
O2_2 C3_2 1.43(4) . ?
O3_2 C4_2 1.48(4) . ?
O3_2 C5_2 1.46(4) . ?
O4_2 C6_2 1.50(4) . ?
O4_2 C7_2 1.47(4) . ?
O5_2 C8_2 1.48(4) . ?
O5_2 C9_2 1.47(3) . ?
C1_2 H1A_2 0.9700 . ?
C1_2 H1B_2 0.9700 . ?
C1_2 C2_2 1.38(4) . ?
C2_2 H2A_2 0.9700 . ?
C2_2 H2B_2 0.9700 . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3B_2 0.9700 . ?
C3_2 C4_2 1.53(5) . ?
C4_2 H4A_2 0.9700 . ?
C4_2 H4B_2 0.9700 . ?
C5_2 H5A_2 0.9700 . ?
C5_2 H5B_2 0.9700 . ?
C5_2 C6_2 1.42(5) . ?
C6_2 H6A_2 0.9700 . ?
C6_2 H6B_2 0.9700 . ?
C7_2 H7A_2 0.9700 . ?
C7_2 H7B_2 0.9700 . ?
C7_2 C8_2 1.40(5) . ?
C8_2 H8A_2 0.9700 . ?
C8_2 H8B_2 0.9700 . ?
C9_2 H9A_2 0.9700 . ?
C9_2 H9B_2 0.9700 . ?
C9_2 C10_2 1.51(4) . ?
C10_2 H10A_2 0.9700 . ?
C10_2 H10B_2 0.9700 . ?

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
Cl2 Hf1 Cl1 179.0(5) . . ?
O1_1 Hf1 Cl1 92.2(8) . . ?
O1_1 Hf1 Cl2 87.6(8) . . ?
O1_1 Hf1 O2_1 71.1(8) . . ?
O1_1 Hf1 O3_1 140.2(9) . . ?
O2_1 Hf1 Cl1 91.4(10) . . ?
O2_1 Hf1 Cl2 89.4(10) . . ?
O3_1 Hf1 Cl1 87.5(9) . . ?
O3_1 Hf1 Cl2 93.3(9) . . ?
O3_1 Hf1 O2_1 69.1(7) . . ?
O4_1 Hf1 Cl1 91.8(9) . . ?
O4_1 Hf1 Cl2 87.9(9) . . ?
O4_1 Hf1 O1_1 149.7(9) . . ?
O4_1 Hf1 O2_1 138.8(10) . . ?
O4_1 Hf1 O3_1 70.0(8) . . ?
O5_1 Hf1 Cl1 91.2(10) . . ?
O5_1 Hf1 Cl2 87.9(10) . . ?
O5_1 Hf1 O1_1 75.7(8) . . ?
O5_1 Hf1 O2_1 146.8(9) . . ?
O5_1 Hf1 O3_1 144.0(9) . . ?
O5_1 Hf1 O4_1 74.1(8) . . ?
O1_2 Hf1 Cl1 87.7(10) . . ?
O1_2 Hf1 Cl2 92.6(10) . . ?
O1_2 Hf1 O5_2 70.7(11) . . ?
O2_2 Hf1 Cl1 90.4(16) . . ?
O2_2 Hf1 Cl2 90.6(16) . . ?
O2_2 Hf1 O1_2 71.8(11) . . ?
O2_2 Hf1 O4_2 147.9(16) . . ?
O2_2 Hf1 O5_2 142.4(14) . . ?
O3_2 Hf1 Cl1 93.0(14) . . ?
O3_2 Hf1 Cl2 87.2(14) . . ?
O3_2 Hf1 O1_2 147.3(13) . . ?
O3_2 Hf1 O2_2 75.5(12) . . ?
O3_2 Hf1 O4_2 72.6(12) . . ?
O3_2 Hf1 O5_2 141.9(12) . . ?
O4_2 Hf1 Cl1 88.4(15) . . ?
O4_2 Hf1 Cl2 90.8(15) . . ?
O4_2 Hf1 O1_2 140.0(15) . . ?
O4_2 Hf1 O5_2 69.6(11) . . ?
O5_2 Hf1 Cl1 90.6(12) . . ?
O5_2 Hf1 Cl2 88.7(12) . . ?
Al2 Cl10 Na2 106.7(6) . . ?
Al4 Cl15 Na2 109.6(6) . . ?
Al1 Cl3 Na2 88.1(6) . 1_455 ?
Al4 Cl17 Na1 91.9(6) . 1_655 ?
Al1 Cl5 Na2 91.7(6) . 1_455 ?
Al1 Cl6 Na1 110.3(6) . . ?
Al3 Cl14 Na2 86.4(6) . . ?
Al2 Cl7 Na1 88.4(6) . . ?
Al4 Cl16 Na1 92.4(6) . 1_655 ?
Al3 Cl8 Na1 105.0(6) . . ?
Al2 Cl9 Na1 96.9(7) . . ?
Al3 Cl13 Na2 95.2(6) . . ?
Cl3 Al1 Cl4 112.8(7) . . ?
Cl3 Al1 Cl5 108.0(6) . . ?
Cl3 Al1 Cl6 107.2(7) . . ?
Cl3 Al1 Na2 56.0(5) . 1_455 ?
Cl4 Al1 Cl6 105.0(7) . . ?
Cl4 Al1 Na2 129.5(6) . 1_455 ?
Cl5 Al1 Cl4 114.5(7) . . ?
Cl5 Al1 Cl6 109.1(7) . . ?
Cl5 Al1 Na2 52.2(4) . 1_455 ?
Cl6 Al1 Na2 125.5(6) . 1_455 ?
Cl15 Al4 Cl17 112.4(7) . . ?
Cl15 Al4 Cl16 107.1(7) . . ?
Cl16 Al4 Cl17 105.4(5) . . ?
Cl18 Al4 Cl15 108.3(6) . . ?
Cl18 Al4 Cl17 112.3(7) . . ?
Cl18 Al4 Cl16 111.3(7) . . ?
Cl10 Al2 Cl11 109.1(7) . . ?
Cl10 Al2 Cl9 109.8(7) . . ?
Cl11 Al2 Cl9 107.0(6) . . ?
Cl7 Al2 Cl10 111.5(6) . . ?
Cl7 Al2 Cl11 114.7(7) . . ?
Cl7 Al2 Cl9 104.5(7) . . ?
Cl12 Al3 Cl14 111.8(7) . . ?
Cl12 Al3 Cl8 115.2(7) . . ?
Cl12 Al3 Cl13 107.6(6) . . ?
Cl14 Al3 Cl8 104.4(6) . . ?
Cl13 Al3 Cl14 107.4(7) . . ?
Cl13 Al3 Cl8 110.1(7) . . ?
Cl17 Na1 Cl7 77.4(6) 1_455 . ?
Cl6 Na1 Cl17 129.5(7) . 1_455 ?
Cl6 Na1 Cl7 89.8(6) . . ?
Cl6 Na1 Cl16 82.8(6) . 1_455 ?
Cl16 Na1 Cl17 70.1(5) 1_455 1_455 ?
Cl16 Na1 Cl7 129.7(7) 1_455 . ?
Cl8 Na1 Cl17 142.5(7) . 1_455 ?
Cl8 Na1 Cl6 77.8(6) . . ?
Cl8 Na1 Cl7 134.3(6) . . ?
Cl8 Na1 Cl16 92.5(6) . 1_455 ?
Cl9 Na1 Cl17 90.4(7) . 1_455 ?
Cl9 Na1 Cl6 130.7(7) . . ?
Cl9 Na1 Cl7 69.7(5) . . ?
Cl9 Na1 Cl16 144.7(8) . 1_455 ?
Cl9 Na1 Cl8 85.5(5) . . ?
Cl10 Na2 Cl14 130.0(5) . . ?
Cl10 Na2 Al1 121.2(6) . 1_655 ?
Cl15 Na2 Cl10 76.3(5) . . ?
Cl15 Na2 Cl3 132.4(8) . 1_655 ?
Cl15 Na2 Cl14 86.8(6) . . ?
Cl15 Na2 Cl13 128.0(6) . . ?
Cl15 Na2 Al1 113.6(5) . 1_655 ?
Cl3 Na2 Cl10 144.3(8) 1_655 . ?
Cl3 Na2 Cl14 79.1(6) 1_655 . ?
Cl3 Na2 Al1 35.9(3) 1_655 1_655 ?
Cl5 Na2 Cl10 93.1(6) 1_655 . ?
Cl5 Na2 Cl15 86.4(5) 1_655 . ?
Cl5 Na2 Cl3 71.9(5) 1_655 1_655 ?
Cl5 Na2 Cl14 133.0(7) 1_655 . ?
Cl5 Na2 Cl13 143.0(7) 1_655 . ?
Cl5 Na2 Al1 36.0(3) 1_655 1_655 ?
Cl14 Na2 Al1 108.8(6) . 1_655 ?
Cl13 Na2 Cl10 84.1(6) . . ?
Cl13 Na2 Cl3 89.2(6) . 1_655 ?
Cl13 Na2 Cl14 70.0(5) . . ?
Cl13 Na2 Al1 117.8(6) . 1_655 ?
C1_1 O1_1 Hf1 117.8(16) . . ?
C10_1 O1_1 Hf1 116.0(16) . . ?
C10_1 O1_1 C1_1 121.2(19) . . ?
C2_1 O2_1 Hf1 119(2) . . ?
C2_1 O2_1 C3_1 117(3) . . ?
C3_1 O2_1 Hf1 117(2) . . ?
C4_1 O3_1 Hf1 120.6(17) . . ?
C5_1 O3_1 Hf1 121.2(19) . . ?
C5_1 O3_1 C4_1 111(2) . . ?
C6_1 O4_1 Hf1 118.9(18) . . ?
C6_1 O4_1 C7_1 116(3) . . ?
C7_1 O4_1 Hf1 118.3(18) . . ?
C8_1 O5_1 Hf1 115.6(17) . . ?
C9_1 O5_1 Hf1 115.2(16) . . ?
C9_1 O5_1 C8_1 129(2) . . ?
O1_1 C1_1 H1A_1 109.5 . . ?
O1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 108.1 . . ?
C2_1 C1_1 O1_1 111(2) . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
O2_1 C2_1 H2A_1 110.1 . . ?
O2_1 C2_1 H2B_1 110.1 . . ?
C1_1 C2_1 O2_1 108(3) . . ?
C1_1 C2_1 H2A_1 110.1 . . ?
C1_1 C2_1 H2B_1 110.1 . . ?
H2A_1 C2_1 H2B_1 108.4 . . ?
O2_1 C3_1 H3A_1 110.5 . . ?
O2_1 C3_1 H3B_1 110.5 . . ?
O2_1 C3_1 C4_1 106(3) . . ?
H3A_1 C3_1 H3B_1 108.7 . . ?
C4_1 C3_1 H3A_1 110.5 . . ?
C4_1 C3_1 H3B_1 110.5 . . ?
O3_1 C4_1 C3_1 98(2) . . ?
O3_1 C4_1 H4A_1 112.2 . . ?
O3_1 C4_1 H4B_1 112.2 . . ?
C3_1 C4_1 H4A_1 112.2 . . ?
C3_1 C4_1 H4B_1 112.2 . . ?
H4A_1 C4_1 H4B_1 109.8 . . ?
O3_1 C5_1 H5A_1 110.6 . . ?
O3_1 C5_1 H5B_1 110.6 . . ?
H5A_1 C5_1 H5B_1 108.8 . . ?
C6_1 C5_1 O3_1 106(3) . . ?
C6_1 C5_1 H5A_1 110.6 . . ?
C6_1 C5_1 H5B_1 110.6 . . ?
O4_1 C6_1 H6A_1 109.8 . . ?
O4_1 C6_1 H6B_1 109.8 . . ?
C5_1 C6_1 O4_1 110(3) . . ?
C5_1 C6_1 H6A_1 109.8 . . ?
C5_1 C6_1 H6B_1 109.8 . . ?
H6A_1 C6_1 H6B_1 108.2 . . ?
O4_1 C7_1 H7A_1 110.7 . . ?
O4_1 C7_1 H7B_1 110.7 . . ?
H7A_1 C7_1 H7B_1 108.8 . . ?
C8_1 C7_1 O4_1 105(3) . . ?
C8_1 C7_1 H7A_1 110.7 . . ?
C8_1 C7_1 H7B_1 110.7 . . ?
O5_1 C8_1 H8A_1 109.5 . . ?
O5_1 C8_1 H8B_1 109.5 . . ?
C7_1 C8_1 O5_1 111(3) . . ?
C7_1 C8_1 H8A_1 109.5 . . ?
C7_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8B_1 108.1 . . ?
O5_1 C9_1 H9A_1 110.2 . . ?
O5_1 C9_1 H9B_1 110.2 . . ?
O5_1 C9_1 C10_1 107(2) . . ?
H9A_1 C9_1 H9B_1 108.5 . . ?
C10_1 C9_1 H9A_1 110.2 . . ?
C10_1 C9_1 H9B_1 110.2 . . ?
O1_1 C10_1 C9_1 106(2) . . ?
O1_1 C10_1 H10A_1 110.5 . . ?
O1_1 C10_1 H10B_1 110.5 . . ?
C9_1 C10_1 H10A_1 110.5 . . ?
C9_1 C10_1 H10B_1 110.5 . . ?
H10A_1 C10_1 H10B_1 108.6 . . ?
C1_2 O1_2 Hf1 114(2) . . ?
C10_2 O1_2 Hf1 120(2) . . ?
C10_2 O1_2 C1_2 124(3) . . ?
C2_2 O2_2 Hf1 126(3) . . ?
C2_2 O2_2 C3_2 118(3) . . ?
C3_2 O2_2 Hf1 113(2) . . ?
C4_2 O3_2 Hf1 122(2) . . ?
C5_2 O3_2 Hf1 120(3) . . ?
C5_2 O3_2 C4_2 114(3) . . ?
C6_2 O4_2 Hf1 115(2) . . ?
C7_2 O4_2 Hf1 124(3) . . ?
C7_2 O4_2 C6_2 118(3) . . ?
C8_2 O5_2 Hf1 116(2) . . ?
C9_2 O5_2 Hf1 114(2) . . ?
C9_2 O5_2 C8_2 126(3) . . ?
O1_2 C1_2 H1A_2 109.0 . . ?
O1_2 C1_2 H1B_2 109.0 . . ?
H1A_2 C1_2 H1B_2 107.8 . . ?
C2_2 C1_2 O1_2 113(3) . . ?
C2_2 C1_2 H1A_2 109.0 . . ?
C2_2 C1_2 H1B_2 109.0 . . ?
O2_2 C2_2 H2A_2 109.9 . . ?
O2_2 C2_2 H2B_2 109.9 . . ?
C1_2 C2_2 O2_2 109(3) . . ?
C1_2 C2_2 H2A_2 109.9 . . ?
C1_2 C2_2 H2B_2 109.9 . . ?
H2A_2 C2_2 H2B_2 108.3 . . ?
O2_2 C3_2 H3A_2 110.1 . . ?
O2_2 C3_2 H3B_2 110.1 . . ?
O2_2 C3_2 C4_2 108(3) . . ?
H3A_2 C3_2 H3B_2 108.5 . . ?
C4_2 C3_2 H3A_2 110.1 . . ?
C4_2 C3_2 H3B_2 110.1 . . ?
O3_2 C4_2 C3_2 99(3) . . ?
O3_2 C4_2 H4A_2 112.0 . . ?
O3_2 C4_2 H4B_2 112.0 . . ?
C3_2 C4_2 H4A_2 112.0 . . ?
C3_2 C4_2 H4B_2 112.0 . . ?
H4A_2 C4_2 H4B_2 109.7 . . ?
O3_2 C5_2 H5A_2 110.8 . . ?
O3_2 C5_2 H5B_2 110.8 . . ?
H5A_2 C5_2 H5B_2 108.8 . . ?
C6_2 C5_2 O3_2 105(4) . . ?
C6_2 C5_2 H5A_2 110.8 . . ?
C6_2 C5_2 H5B_2 110.8 . . ?
O4_2 C6_2 H6A_2 109.9 . . ?
O4_2 C6_2 H6B_2 109.9 . . ?
C5_2 C6_2 O4_2 109(3) . . ?
C5_2 C6_2 H6A_2 109.9 . . ?
C5_2 C6_2 H6B_2 109.9 . . ?
H6A_2 C6_2 H6B_2 108.3 . . ?
O4_2 C7_2 H7A_2 110.4 . . ?
O4_2 C7_2 H7B_2 110.4 . . ?
H7A_2 C7_2 H7B_2 108.6 . . ?
C8_2 C7_2 O4_2 106(3) . . ?
C8_2 C7_2 H7A_2 110.4 . . ?
C8_2 C7_2 H7B_2 110.4 . . ?
O5_2 C8_2 H8A_2 108.5 . . ?
O5_2 C8_2 H8B_2 108.5 . . ?
C7_2 C8_2 O5_2 115(4) . . ?
C7_2 C8_2 H8A_2 108.5 . . ?
C7_2 C8_2 H8B_2 108.5 . . ?
H8A_2 C8_2 H8B_2 107.5 . . ?
O5_2 C9_2 H9A_2 110.1 . . ?
O5_2 C9_2 H9B_2 110.1 . . ?
O5_2 C9_2 C10_2 108(3) . . ?
H9A_2 C9_2 H9B_2 108.4 . . ?
C10_2 C9_2 H9A_2 110.1 . . ?
C10_2 C9_2 H9B_2 110.1 . . ?
O1_2 C10_2 C9_2 105(3) . . ?
O1_2 C10_2 H10A_2 110.7 . . ?
O1_2 C10_2 H10B_2 110.7 . . ?
C9_2 C10_2 H10A_2 110.7 . . ?
C9_2 C10_2 H10B_2 110.7 . . ?
H10A_2 C10_2 H10B_2 108.8 . . ?

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
Hf1 O1_1 C1_1 C2_1 -33(4) . . . . ?
Hf1 O1_1 C10_1 C9_1 36(3) . . . . ?
Hf1 O2_1 C2_1 C1_1 -34(4) . . . . ?
Hf1 O2_1 C3_1 C4_1 46(4) . . . . ?
Hf1 O3_1 C4_1 C3_1 48(3) . . . . ?
Hf1 O3_1 C5_1 C6_1 -28(4) . . . . ?
Hf1 O4_1 C6_1 C5_1 -40(4) . . . . ?
Hf1 O4_1 C7_1 C8_1 31(4) . . . . ?
Hf1 O5_1 C8_1 C7_1 39(4) . . . . ?
Hf1 O5_1 C9_1 C10_1 39(3) . . . . ?
Hf1 O1_2 C1_2 C2_2 22(5) . . . . ?
Hf1 O1_2 C10_2 C9_2 42(5) . . . . ?
Hf1 O2_2 C2_2 C1_2 18(7) . . . . ?
Hf1 O2_2 C3_2 C4_2 49(5) . . . . ?
Hf1 O3_2 C4_2 C3_2 31(5) . . . . ?
Hf1 O3_2 C5_2 C6_2 48(5) . . . . ?
Hf1 O4_2 C6_2 C5_2 23(6) . . . . ?
Hf1 O4_2 C7_2 C8_2 -32(8) . . . . ?
Hf1 O5_2 C8_2 C7_2 -21(7) . . . . ?
Hf1 O5_2 C9_2 C10_2 40(4) . . . . ?
O1_1 C1_1 C2_1 O2_1 40(4) . . . . ?
O2_1 C3_1 C4_1 O3_1 -55(4) . . . . ?
O3_1 C5_1 C6_1 O4_1 40(4) . . . . ?
O4_1 C7_1 C8_1 O5_1 -42(4) . . . . ?
O5_1 C9_1 C10_1 O1_1 -47(3) . . . . ?
C1_1 O1_1 C10_1 C9_1 -169(3) . . . . ?
C2_1 O2_1 C3_1 C4_1 -163(3) . . . . ?
C3_1 O2_1 C2_1 C1_1 176(4) . . . . ?
C4_1 O3_1 C5_1 C6_1 -178(3) . . . . ?
C5_1 O3_1 C4_1 C3_1 -162(3) . . . . ?
C6_1 O4_1 C7_1 C8_1 -178(3) . . . . ?
C7_1 O4_1 C6_1 C5_1 169(4) . . . . ?
C8_1 O5_1 C9_1 C10_1 -136(3) . . . . ?
C9_1 O5_1 C8_1 C7_1 -145(4) . . . . ?
C10_1 O1_1 C1_1 C2_1 173(3) . . . . ?
O1_2 C1_2 C2_2 O2_2 -25(6) . . . . ?
O2_2 C3_2 C4_2 O3_2 -47(4) . . . . ?
O3_2 C5_2 C6_2 O4_2 -40(6) . . . . ?
O4_2 C7_2 C8_2 O5_2 31(8) . . . . ?
O5_2 C9_2 C10_2 O1_2 -50(5) . . . . ?
C1_2 O1_2 C10_2 C9_2 -149(4) . . . . ?
C2_2 O2_2 C3_2 C4_2 -148(4) . . . . ?
C3_2 O2_2 C2_2 C1_2 -142(5) . . . . ?
C4_2 O3_2 C5_2 C6_2 -154(4) . . . . ?
C5_2 O3_2 C4_2 C3_2 -126(4) . . . . ?
C6_2 O4_2 C7_2 C8_2 168(6) . . . . ?
C7_2 O4_2 C6_2 C5_2 -176(6) . . . . ?
C8_2 O5_2 C9_2 C10_2 -164(5) . . . . ?
C9_2 O5_2 C8_2 C7_2 -177(5) . . . . ?
C10_2 O1_2 C1_2 C2_2 -147(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.46(3)
2 0.54(3)

####################################################################### 
# 
# 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_[zrcl2(15c5)][na2al4cl16]
_database_code_depnum_ccdc_archive 'CCDC 2443622'
loop_
_audit_author_name
_audit_author_address
'Carsten Donsbach'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2025-04-14 deposited with the CCDC.	2025-05-26 downloaded from the CCDC.
;
_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 Al4 Cl18 Na2 O5 Zr'
_chemical_formula_sum            'C10 H20 Al4 Cl18 Na2 O5 Zr'
_chemical_formula_weight         1103.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.8277(8)
_cell_length_b                   14.5595(9)
_cell_length_c                   12.2538(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.298(7)
_cell_angle_gamma                90
_cell_volume                     1887.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27580
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.89
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.707
_exptl_absorpt_correction_T_max  0.7021
_exptl_absorpt_correction_T_min  0.2638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -10 1 0.0633
2 -7 -30 0.1400
-2 11 15 0.1328
1 30 -2 0.0876

_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.065
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26442
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.202
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 691 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.904
_reflns_Friedel_fraction_full    0.986
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                6480
_reflns_number_total             7713
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.139.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area LANA 1.71.6.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         7713
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0495
_refine_ls_restrained_S_all      1.094
_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)+(0.0726P)²+4.5009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1396
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57(11)
 0.43(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zr1 Zr -0.24743(9) -0.24820(8) -0.25210(8) 0.0181(2) Uani 1 1 d . . . . .
Cl1 Cl -0.3994(2) -0.2910(2) -0.4139(2) 0.0278(6) Uani 1 1 d . . . . .
O1 O -0.2268(7) -0.3922(5) -0.2080(6) 0.0241(16) Uani 1 1 d . . . . .
C1 C -0.2859(10) -0.4257(8) -0.1216(9) 0.028(2) Uani 1 1 d . . . . .
H1A H -0.231778 -0.413502 -0.047101 0.033 Uiso 1 1 calc R U . . .
H1B H -0.300974 -0.492615 -0.129662 0.033 Uiso 1 1 calc R U . . .
Cl2 Cl -0.1011(2) -0.1981(2) -0.0862(2) 0.0243(6) Uani 1 1 d . . . . .
O2 O -0.3762(6) -0.2792(5) -0.1443(6) 0.0224(15) Uani 1 1 d . . . . .
C2 C -0.4064(11) -0.3759(8) -0.1349(10) 0.032(3) Uani 1 1 d . . . . .
H2A H -0.466551 -0.396830 -0.202849 0.038 Uiso 1 1 calc R U . . .
H2B H -0.444697 -0.386165 -0.069429 0.038 Uiso 1 1 calc R U . . .
O3 O -0.3550(6) -0.1275(5) -0.2394(6) 0.0233(15) Uani 1 1 d . . . . .
C3 C -0.4780(10) -0.2152(8) -0.1397(10) 0.026(2) Uani 1 1 d . . . . .
H3A H -0.504205 -0.220282 -0.067308 0.031 Uiso 1 1 calc R U . . .
H3B H -0.552065 -0.227776 -0.200633 0.031 Uiso 1 1 calc R U . . .
O4 O -0.1754(6) -0.1420(5) -0.3438(6) 0.0230(15) Uani 1 1 d . . . . .
C4 C -0.4255(12) -0.1208(9) -0.1529(10) 0.033(3) Uani 1 1 d . . . . .
H4A H -0.495083 -0.075763 -0.173910 0.040 Uiso 1 1 calc R U . . .
H4B H -0.369937 -0.100623 -0.082008 0.040 Uiso 1 1 calc R U . . .
O5 O -0.0920(7) -0.3034(5) -0.3162(6) 0.0234(15) Uani 1 1 d . . . . .
C5 C -0.3389(16) -0.0501(10) -0.3054(14) 0.059(5) Uani 1 1 d . . . . .
H5A H -0.350951 0.006718 -0.264449 0.071 Uiso 1 1 calc R U . . .
H5B H -0.404221 -0.051240 -0.375544 0.071 Uiso 1 1 calc R U . . .
C6 C -0.2160(12) -0.0486(8) -0.3318(13) 0.042(3) Uani 1 1 d . . . . .
H6A H -0.155232 -0.017272 -0.271444 0.050 Uiso 1 1 calc R U . . .
H6B H -0.219408 -0.014324 -0.402144 0.050 Uiso 1 1 calc R U . . .
C7 C -0.0484(10) -0.1527(8) -0.3619(9) 0.029(2) Uani 1 1 d . . . . .
H7A H 0.014710 -0.137853 -0.293068 0.034 Uiso 1 1 calc R U . . .
H7B H -0.034534 -0.111696 -0.422629 0.034 Uiso 1 1 calc R U . . .
C8 C -0.0375(10) -0.2507(9) -0.3933(8) 0.027(2) Uani 1 1 d . . . . .
H8A H -0.083887 -0.261715 -0.470967 0.033 Uiso 1 1 calc R U . . .
H8B H 0.052230 -0.267764 -0.387220 0.033 Uiso 1 1 calc R U . . .
C9 C -0.0803(11) -0.4031(8) -0.3238(9) 0.028(3) Uani 1 1 d . . . . .
H9A H 0.006747 -0.420362 -0.328668 0.033 Uiso 1 1 calc R U . . .
H9B H -0.139855 -0.427019 -0.390482 0.033 Uiso 1 1 calc R U . . .
C10 C -0.1120(9) -0.4408(8) -0.2182(8) 0.025(2) Uani 1 1 d . . . . .
H10A H -0.127061 -0.507846 -0.224431 0.030 Uiso 1 1 calc R U . . .
H10B H -0.042754 -0.428524 -0.152857 0.030 Uiso 1 1 calc R U . . .
Al1 Al 0.2119(3) -0.3067(2) 0.0331(3) 0.0224(7) Uani 1 1 d . . . . .
Na1 Na 0.5000(4) -0.2476(4) 0.2885(4) 0.0346(10) Uani 1 1 d . . . . .
Al2 Al 0.7672(3) -0.4203(2) 0.2447(2) 0.0226(7) Uani 1 1 d . . . . .
Na2 Na 0.9736(4) -0.2359(3) 0.1781(4) 0.0358(11) Uani 1 1 d . . . . .
Cl3 Cl 0.1981(3) -0.1775(2) 0.1130(2) 0.0271(6) Uani 1 1 d . . . . .
Al3 Al 0.7070(3) -0.0620(2) 0.2521(3) 0.0212(7) Uani 1 1 d . . . . .
Cl4 Cl 0.3950(3) -0.3618(2) 0.1015(2) 0.0324(7) Uani 1 1 d . . . . .
Al4 Al 1.2676(3) -0.1806(2) 0.4460(3) 0.0216(7) Uani 1 1 d . . . . .
Cl5 Cl 0.1935(3) -0.2942(2) -0.1405(2) 0.0285(6) Uani 1 1 d . . . . .
Cl6 Cl 0.0716(2) -0.39263(19) 0.0785(2) 0.0258(6) Uani 1 1 d . . . . .
Cl7 Cl 0.6310(3) -0.4207(2) 0.3460(2) 0.0282(6) Uani 1 1 d . . . . .
Cl8 Cl 0.7374(3) -0.1696(2) 0.3735(2) 0.0272(6) Uani 1 1 d . . . . .
Cl9 Cl 0.5302(2) -0.09118(19) 0.1419(2) 0.0246(6) Uani 1 1 d . . . . .
Cl10 Cl 0.7081(3) 0.0622(2) 0.3410(2) 0.0325(6) Uani 1 1 d . . . . .
Cl11 Cl 0.7583(3) -0.5394(2) 0.1456(2) 0.0319(6) Uani 1 1 d . . . . .
Cl12 Cl 0.9495(3) -0.3987(2) 0.3469(2) 0.0328(7) Uani 1 1 d . . . . .
Cl13 Cl 0.7307(2) -0.30464(19) 0.1324(2) 0.0254(6) Uani 1 1 d . . . . .
Cl14 Cl 0.8451(2) -0.06202(19) 0.1516(2) 0.0257(6) Uani 1 1 d . . . . .
Cl15 Cl 1.0761(2) -0.1425(2) 0.3775(2) 0.0283(6) Uani 1 1 d . . . . .
Cl16 Cl 1.2998(2) -0.31318(19) 0.3818(2) 0.0258(6) Uani 1 1 d . . . . .
Cl17 Cl 1.2874(3) -0.1782(2) 0.6204(2) 0.0309(6) Uani 1 1 d . . . . .
Cl18 Cl 1.3928(3) -0.0874(2) 0.3913(2) 0.0303(6) Uani 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
Zr1 Cl1 2.375(3) . ?
Zr1 O1 2.164(8) . ?
Zr1 Cl2 2.409(3) . ?
Zr1 O2 2.163(7) . ?
Zr1 O3 2.132(7) . ?
Zr1 O4 2.153(7) . ?
Zr1 O5 2.158(7) . ?
O1 C1 1.434(12) . ?
O1 C10 1.458(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.471(16) . ?
Cl2 Na2 3.214(6) 1_455 ?
O2 C2 1.455(14) . ?
O2 C3 1.453(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C4 1.436(13) . ?
O3 C5 1.420(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.509(17) . ?
O4 C6 1.447(14) . ?
O4 C7 1.447(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O5 C8 1.437(12) . ?
O5 C9 1.462(13) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.435(19) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.489(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
Al1 Na2 3.582(5) 1_455 ?
Al1 Cl3 2.141(5) . ?
Al1 Cl4 2.138(4) . ?
Al1 Cl5 2.101(4) . ?
Al1 Cl6 2.131(4) . ?
Na1 Al3 3.599(6) . ?
Na1 Cl4 2.863(6) . ?
Na1 Cl7 2.904(6) . ?
Na1 Cl8 2.801(5) . ?
Na1 Cl9 2.962(6) . ?
Na1 Cl16 2.824(5) 1_455 ?
Na1 Cl18 2.998(6) 1_455 ?
Al2 Cl7 2.120(4) . ?
Al2 Cl11 2.108(5) . ?
Al2 Cl12 2.123(4) . ?
Al2 Cl13 2.157(4) . ?
Na2 Cl3 2.846(5) 1_655 ?
Na2 Cl6 2.893(6) 1_655 ?
Na2 Cl12 3.192(6) . ?
Na2 Cl13 2.757(5) . ?
Na2 Cl14 2.874(6) . ?
Na2 Cl15 2.811(6) . ?
Al3 Cl8 2.137(4) . ?
Al3 Cl9 2.137(4) . ?
Al3 Cl10 2.109(4) . ?
Al3 Cl14 2.131(4) . ?
Al4 Cl15 2.139(4) . ?
Al4 Cl16 2.140(4) . ?
Al4 Cl17 2.102(4) . ?
Al4 Cl18 2.125(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
Cl1 Zr1 Cl2 176.80(12) . . ?
O1 Zr1 Cl1 88.3(2) . . ?
O1 Zr1 Cl2 93.9(2) . . ?
O2 Zr1 Cl1 91.9(2) . . ?
O2 Zr1 O1 72.0(3) . . ?
O2 Zr1 Cl2 86.6(2) . . ?
O3 Zr1 Cl1 89.1(2) . . ?
O3 Zr1 O1 144.0(3) . . ?
O3 Zr1 Cl2 87.7(2) . . ?
O3 Zr1 O2 72.2(3) . . ?
O3 Zr1 O4 73.2(3) . . ?
O3 Zr1 O5 144.5(3) . . ?
O4 Zr1 Cl1 90.9(2) . . ?
O4 Zr1 O1 142.8(3) . . ?
O4 Zr1 Cl2 88.6(2) . . ?
O4 Zr1 O2 145.2(3) . . ?
O4 Zr1 O5 71.3(3) . . ?
O5 Zr1 Cl1 93.1(2) . . ?
O5 Zr1 O1 71.5(3) . . ?
O5 Zr1 Cl2 89.8(2) . . ?
O5 Zr1 O2 143.0(3) . . ?
C1 O1 Zr1 118.3(6) . . ?
C1 O1 C10 114.9(8) . . ?
C10 O1 Zr1 119.5(6) . . ?
O1 C1 H1A 110.5 . . ?
O1 C1 H1B 110.5 . . ?
O1 C1 C2 106.0(9) . . ?
H1A C1 H1B 108.7 . . ?
C2 C1 H1A 110.5 . . ?
C2 C1 H1B 110.5 . . ?
Zr1 Cl2 Na2 141.01(14) . 1_455 ?
C2 O2 Zr1 115.8(6) . . ?
C3 O2 Zr1 118.9(6) . . ?
C3 O2 C2 115.6(8) . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
O2 C2 C1 106.1(9) . . ?
O2 C2 H2A 110.5 . . ?
O2 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C4 O3 Zr1 119.7(7) . . ?
C5 O3 Zr1 118.6(7) . . ?
C5 O3 C4 121.0(9) . . ?
O2 C3 H3A 110.5 . . ?
O2 C3 H3B 110.5 . . ?
O2 C3 C4 105.9(8) . . ?
H3A C3 H3B 108.7 . . ?
C4 C3 H3A 110.5 . . ?
C4 C3 H3B 110.5 . . ?
C6 O4 Zr1 118.0(6) . . ?
C7 O4 Zr1 117.7(6) . . ?
C7 O4 C6 115.9(8) . . ?
O3 C4 C3 106.8(9) . . ?
O3 C4 H4A 110.4 . . ?
O3 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C8 O5 Zr1 120.1(6) . . ?
C8 O5 C9 115.7(8) . . ?
C9 O5 Zr1 118.5(6) . . ?
O3 C5 H5A 109.2 . . ?
O3 C5 H5B 109.2 . . ?
O3 C5 C6 111.8(12) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
O4 C6 H6A 109.9 . . ?
O4 C6 H6B 109.9 . . ?
C5 C6 O4 109.0(11) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O4 C7 H7A 110.6 . . ?
O4 C7 H7B 110.6 . . ?
O4 C7 C8 105.8(9) . . ?
H7A C7 H7B 108.7 . . ?
C8 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
O5 C8 C7 106.0(8) . . ?
O5 C8 H8A 110.5 . . ?
O5 C8 H8B 110.5 . . ?
C7 C8 H8A 110.5 . . ?
C7 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
O5 C9 H9A 110.6 . . ?
O5 C9 H9B 110.6 . . ?
O5 C9 C10 105.5(8) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.6 . . ?
C10 C9 H9B 110.6 . . ?
O1 C10 C9 104.5(8) . . ?
O1 C10 H10A 110.9 . . ?
O1 C10 H10B 110.9 . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
Cl3 Al1 Na2 52.60(12) . 1_455 ?
Cl4 Al1 Na2 128.27(16) . 1_455 ?
Cl4 Al1 Cl3 107.41(18) . . ?
Cl5 Al1 Na2 123.66(16) . 1_455 ?
Cl5 Al1 Cl3 112.73(19) . . ?
Cl5 Al1 Cl4 108.02(17) . . ?
Cl5 Al1 Cl6 113.33(17) . . ?
Cl6 Al1 Na2 53.88(13) . 1_455 ?
Cl6 Al1 Cl3 105.87(17) . . ?
Cl6 Al1 Cl4 109.29(19) . . ?
Cl4 Na1 Al3 119.23(17) . . ?
Cl4 Na1 Cl7 77.30(15) . . ?
Cl4 Na1 Cl9 92.14(16) . . ?
Cl4 Na1 Cl18 131.65(18) . 1_455 ?
Cl7 Na1 Al3 113.37(14) . . ?
Cl7 Na1 Cl9 134.64(17) . . ?
Cl7 Na1 Cl18 141.79(19) . 1_455 ?
Cl8 Na1 Al3 36.39(9) . . ?
Cl8 Na1 Cl4 135.19(18) . . ?
Cl8 Na1 Cl7 84.22(14) . . ?
Cl8 Na1 Cl9 72.69(13) . . ?
Cl8 Na1 Cl16 135.2(2) . 1_455 ?
Cl8 Na1 Cl18 86.29(16) . 1_455 ?
Cl9 Na1 Al3 36.40(9) . . ?
Cl9 Na1 Cl18 76.09(14) . 1_455 ?
Cl16 Na1 Al3 148.89(19) 1_455 . ?
Cl16 Na1 Cl4 85.40(15) 1_455 . ?
Cl16 Na1 Cl7 89.19(16) 1_455 . ?
Cl16 Na1 Cl9 134.38(19) 1_455 . ?
Cl16 Na1 Cl18 72.17(13) 1_455 1_455 ?
Cl18 Na1 Al3 77.00(13) 1_455 . ?
Cl7 Al2 Cl12 109.32(17) . . ?
Cl7 Al2 Cl13 108.63(18) . . ?
Cl11 Al2 Cl7 112.50(19) . . ?
Cl11 Al2 Cl12 112.63(19) . . ?
Cl11 Al2 Cl13 107.15(16) . . ?
Cl12 Al2 Cl13 106.33(18) . . ?
Cl2 Na2 Al1 66.58(11) 1_655 1_655 ?
Cl3 Na2 Cl2 73.32(13) 1_655 1_655 ?
Cl3 Na2 Al1 36.71(10) 1_655 1_655 ?
Cl3 Na2 Cl6 72.89(13) 1_655 1_655 ?
Cl3 Na2 Cl12 126.59(18) 1_655 . ?
Cl3 Na2 Cl14 97.26(17) 1_655 . ?
Cl6 Na2 Cl2 75.32(14) 1_655 1_655 ?
Cl6 Na2 Al1 36.52(9) 1_655 1_655 ?
Cl6 Na2 Cl12 77.05(14) 1_655 . ?
Cl12 Na2 Cl2 137.95(18) . 1_655 ?
Cl12 Na2 Al1 105.95(15) . 1_655 ?
Cl13 Na2 Cl2 80.42(14) . 1_655 ?
Cl13 Na2 Al1 123.49(17) . 1_655 ?
Cl13 Na2 Cl3 152.5(2) . 1_655 ?
Cl13 Na2 Cl6 92.76(16) . 1_655 ?
Cl13 Na2 Cl12 69.89(13) . . ?
Cl13 Na2 Cl14 83.05(14) . . ?
Cl13 Na2 Cl15 122.35(18) . . ?
Cl14 Na2 Cl2 73.93(14) . 1_655 ?
Cl14 Na2 Al1 125.43(18) . 1_655 ?
Cl14 Na2 Cl6 149.2(2) . 1_655 ?
Cl14 Na2 Cl12 128.53(17) . . ?
Cl15 Na2 Cl2 139.5(2) . 1_655 ?
Cl15 Na2 Al1 112.18(15) . 1_655 ?
Cl15 Na2 Cl3 84.01(15) . 1_655 ?
Cl15 Na2 Cl6 129.49(19) . 1_655 ?
Cl15 Na2 Cl12 82.41(15) . . ?
Cl15 Na2 Cl14 76.32(15) . . ?
Al1 Cl3 Na2 90.68(16) . 1_455 ?
Cl8 Al3 Na1 51.02(13) . . ?
Cl9 Al3 Na1 55.35(13) . . ?
Cl9 Al3 Cl8 106.18(18) . . ?
Cl10 Al3 Na1 120.99(16) . . ?
Cl10 Al3 Cl8 106.62(17) . . ?
Cl10 Al3 Cl9 113.76(18) . . ?
Cl10 Al3 Cl14 111.79(19) . . ?
Cl14 Al3 Na1 127.15(17) . . ?
Cl14 Al3 Cl8 112.26(18) . . ?
Cl14 Al3 Cl9 106.20(17) . . ?
Al1 Cl4 Na1 105.83(18) . . ?
Cl15 Al4 Cl16 108.06(17) . . ?
Cl17 Al4 Cl15 105.98(17) . . ?
Cl17 Al4 Cl16 113.56(19) . . ?
Cl17 Al4 Cl18 112.13(18) . . ?
Cl18 Al4 Cl15 109.87(18) . . ?
Cl18 Al4 Cl16 107.16(17) . . ?
Al1 Cl6 Na2 89.60(16) . 1_455 ?
Al2 Cl7 Na1 102.75(17) . . ?
Al3 Cl8 Na1 92.59(16) . . ?
Al3 Cl9 Na1 88.25(15) . . ?
Al2 Cl12 Na2 85.54(15) . . ?
Al2 Cl13 Na2 96.68(16) . . ?
Al3 Cl14 Na2 108.51(17) . . ?
Al4 Cl15 Na2 112.71(17) . . ?
Al4 Cl16 Na1 92.46(16) . 1_655 ?
Al4 Cl18 Na1 88.04(16) . 1_655 ?

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
Zr1 O1 C1 C2 36.8(11) . . . . ?
Zr1 O1 C10 C9 -38.6(10) . . . . ?
Zr1 O2 C2 C1 44.0(10) . . . . ?
Zr1 O2 C3 C4 -34.5(10) . . . . ?
Zr1 O3 C4 C3 -37.3(11) . . . . ?
Zr1 O3 C5 C6 -26.6(17) . . . . ?
Zr1 O4 C6 C5 -27.8(15) . . . . ?
Zr1 O4 C7 C8 43.0(10) . . . . ?
Zr1 O5 C8 C7 32.7(10) . . . . ?
Zr1 O5 C9 C10 -40.8(10) . . . . ?
O1 C1 C2 O2 -49.0(11) . . . . ?
C1 O1 C10 C9 171.7(9) . . . . ?
O2 C3 C4 O3 42.5(11) . . . . ?
C2 O2 C3 C4 -179.1(9) . . . . ?
O3 C5 C6 O4 33.3(18) . . . . ?
C3 O2 C2 C1 -170.2(9) . . . . ?
O4 C7 C8 O5 -44.9(11) . . . . ?
C4 O3 C5 C6 143.4(12) . . . . ?
O5 C9 C10 O1 46.6(10) . . . . ?
C5 O3 C4 C3 152.9(12) . . . . ?
C6 O4 C7 C8 -169.4(9) . . . . ?
C7 O4 C6 C5 -175.3(11) . . . . ?
C8 O5 C9 C10 165.6(8) . . . . ?
C9 O5 C8 C7 -174.1(8) . . . . ?
C10 O1 C1 C2 -173.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(11)
2 0.43(11)

