# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_DEAC@Cr-SIM-NU-1000_audit_creation_date
_database_code_depnum_ccdc_archive 'CCDC 2115104'
loop_
_audit_author_name
_audit_author_address
'Julia G. Knapp'
;Northwestern University
United States of America
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45.269 H22 Al Cl2 Cr0.184 O15.333 Zr3'
_chemical_formula_sum            'C45.27 H22 Al Cl2 Cr0.18 O15.33 Zr3'
_chemical_formula_weight         1192.25
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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      hexagonal
_space_group_IT_number           191
_space_group_name_H-M_alt        'P 6/m m m'
_space_group_name_Hall           '-P 6 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z'
'y, -x+y, z'
'x-y, x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z'
'x-y, -y, z'
'-x, -x+y, z'

_cell_length_a                   39.433(3)
_cell_length_b                   39.433(3)
_cell_length_c                   16.2564(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21891(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    8019
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      49.55
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    2.419
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3526
_exptl_crystal_recrystallization_method 'Crystal is rod shaped.'
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            29356
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        39.973
_diffrn_reflns_theta_max         39.973
_diffrn_reflns_theta_min         3.424
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'f\ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1768
_reflns_number_total             2583
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.551
_refine_diff_density_min         -1.220
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      1.060
_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)+(0.1999P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C12-C12_$3
 1.4 with sigma of 0.02
 C12-C10_$2
 1.4 with sigma of 0.02
 O4-Al9
 1.918 with sigma of 0.02
 O4_$4-Al9
 1.918 with sigma of 0.02
 C8-C5 \\sim C8-C6
 with sigma of 0.02
 O7-C1 \\sim O5-C1
 with sigma of 0.02
3. Restrained planarity
 C8, C9, C10, C11, C12
 with sigma of 0.1
 C8_$1, C8_$3, C8_$2, C8, C9_$3, C9, C10_$2, C10, C10_$3, C10_$1, C11, C11_$3,
 C11_$1, C11_$2, C12_$3, C12
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C8 \\sim C9 \\sim C10 \\sim C11 \\sim C12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. 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
6. Others
 Fixed Sof: O4(0.33335)
7.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C3(H3), C5(H5), C9(H9), C11(H11)
7.b Fitted hexagon refined as free rotating group:
 C7(C6,C4,C2,C3,C5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.45540(5) 1.000000 0.89196(7) 0.1408(10) Uani 1 2 d S T P . .
Zr2 Zr 0.46458(3) 0.92916(5) 1.000000 0.1476(13) Uani 1 4 d S T P B .
C1A C 0.3380(14) 0.9226(16) 1.000000 0.31(3) Uani 0.63(5) 2 d S T . A 6
O0AA O 0.5253(4) 0.9639(3) 1.000000 0.171(5) Uani 1 2 d S T P . .
O1AA O 0.48318(12) 0.9664(2) 0.8894(6) 0.161(4) Uani 1 2 d S T P B .
O4 O 0.4535(3) 1.000000 0.7560(6) 0.118(5) Uani 0.6667 2 d DS T P B 1
O5 O 0.4087(3) 0.9436(3) 0.8474(5) 0.213(4) Uani 1 1 d D . . . .
O6 O 0.4011(4) 1.000000 0.9038(8) 0.213(6) Uani 1 2 d S T P A .
O7 O 0.4166(3) 0.8960(2) 0.9167(5) 0.220(5) Uani 1 1 d D . . . .
C1 C 0.3995(6) 0.9073(5) 0.8627(9) 0.238(8) Uani 1 1 d D . . . .
C7 C 0.3103(3) 0.8134(3) 0.7219(6) 0.372(14) Uani 1 1 d G . . . .
C6 C 0.3306(4) 0.8049(3) 0.7807(7) 0.399(16) Uani 1 1 d DG . . . .
H6 H 0.324563 0.778628 0.789092 0.479 Uiso 1 1 calc R U . . .
C4 C 0.3598(3) 0.8349(4) 0.8273(6) 0.342(13) Uani 1 1 d G . . . .
H4 H 0.373612 0.829098 0.867463 0.410 Uiso 1 1 calc R U . . .
C2 C 0.3686(3) 0.8734(3) 0.8150(7) 0.301(11) Uani 1 1 d G . . . .
C3 C 0.3483(4) 0.8818(3) 0.7562(7) 0.363(14) Uani 1 1 d G . . . .
H3 H 0.354402 0.908129 0.747863 0.435 Uiso 1 1 calc R U . . .
C5 C 0.3192(4) 0.8519(4) 0.7097(6) 0.374(14) Uani 1 1 d DG . . . .
H5 H 0.305353 0.857659 0.669491 0.449 Uiso 1 1 calc R U . . .
C8 C 0.2788(4) 0.7804(4) 0.6723(9) 0.442(16) Uani 1 1 d D U . . .
C9 C 0.2492(2) 0.7508(2) 0.7107(12) 0.45(2) Uani 1 2 d S TU P . .
H9 H 0.249236 0.750764 0.769180 0.543 Uiso 1 2 calc R U P . .
C10 C 0.2798(4) 0.7814(4) 0.5888(9) 0.491(16) Uani 1 1 d . U . . .
C11 C 0.3100(4) 0.8116(4) 0.5453(9) 0.54(2) Uani 1 1 d . U . . .
H11 H 0.330924 0.832482 0.574228 0.644 Uiso 1 1 calc R U . . .
C12 C 0.2492(2) 0.7508(2) 0.5440(6) 0.51(2) Uani 1 2 d DS TU P . .
Cr1 Cr 0.3756(9) 0.9651(9) 1.000000 0.129(18) Uani 0.092(9) 2 d S T . A .
Al9 Al 0.500000 1.000000 0.7481(15) 0.477(12) Uani 1 4 d DS T P B .
Cl1 Cl 0.4654(3) 0.9308(6) 0.6852(12) 0.726(18) Uani 1 2 d S T P . .


_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 Zr2 3.4684(17) . ?
Zr1 O0AA 2.147(6) 13_677 ?
Zr1 O0AA 2.147(6) 20 ?
Zr1 O1AA 2.101(5) . ?
Zr1 O1AA 2.101(5) 4_675 ?
Zr1 O4 2.212(9) . ?
Zr1 O5 2.183(10) 23_675 ?
Zr1 O5 2.183(10) . ?
Zr1 O6 2.151(15) . ?
Zr1 Cr1 3.25(3) 8_677 ?
Zr1 Cr1 3.25(3) . ?
Zr1 Al9 2.93(2) . ?
Zr2 O0AA 2.080(14) . ?
Zr2 O0AA 2.080(14) 20 ?
Zr2 O1AA 2.201(9) 16_557 ?
Zr2 O1AA 2.201(9) . ?
Zr2 O7 2.157(9) 20 ?
Zr2 O7 2.157(9) . ?
Zr2 O7 2.157(9) 11_557 ?
Zr2 O7 2.157(9) 16_557 ?
C1A Cr1 1.59(5) . ?
O4 Al9 1.837(11) . ?
O5 C1 1.311(13) . ?
O6 Cr1 1.99(2) 8_677 ?
O6 Cr1 1.99(2) . ?
O7 C1 1.316(14) . ?
C1 C2 1.499(18) . ?
C7 C6 1.3900 . ?
C7 C5 1.3900 . ?
C7 C8 1.509(14) . ?
C6 H6 0.9500 . ?
C6 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C5 1.3900 . ?
C5 H5 0.9500 . ?
C8 C9 1.323(15) . ?
C8 C10 1.359(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(18) . ?
C10 C12 1.409(12) . ?
C11 C11 1.47(3) 16_556 ?
C11 H11 0.9500 . ?
C12 C12 1.429(18) 10_666 ?
Cr1 Cr1 2.38(6) 8_677 ?
Al9 Cl1 2.576(19) . ?
Al9 Cl1 2.576(19) 4_675 ?

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
O0AA Zr1 Zr2 34.2(4) 20 . ?
O0AA Zr1 Zr2 88.5(3) 13_677 . ?
O0AA Zr1 O0AA 70.1(5) 13_677 20 ?
O0AA Zr1 O4 144.9(2) 20 . ?
O0AA Zr1 O4 144.9(2) 13_677 . ?
O0AA Zr1 O5 141.8(4) 20 23_675 ?
O0AA Zr1 O5 76.8(3) 13_677 23_675 ?
O0AA Zr1 O5 141.8(4) 13_677 . ?
O0AA Zr1 O5 76.8(3) 20 . ?
O0AA Zr1 O6 87.1(5) 20 . ?
O0AA Zr1 O6 87.1(5) 13_677 . ?
O0AA Zr1 Cr1 50.5(6) 13_677 8_677 ?
O0AA Zr1 Cr1 77.6(5) 13_677 . ?
O0AA Zr1 Cr1 50.5(6) 20 . ?
O0AA Zr1 Cr1 77.6(5) 20 8_677 ?
O0AA Zr1 Al9 129.8(4) 13_677 . ?
O0AA Zr1 Al9 129.8(4) 20 . ?
O1AA Zr1 Zr2 37.3(3) . . ?
O1AA Zr1 Zr2 88.1(2) 4_675 . ?
O1AA Zr1 O0AA 108.1(4) . 13_677 ?
O1AA Zr1 O0AA 71.5(4) . 20 ?
O1AA Zr1 O0AA 108.1(4) 4_675 20 ?
O1AA Zr1 O0AA 71.5(4) 4_675 13_677 ?
O1AA Zr1 O1AA 66.3(4) . 4_675 ?
O1AA Zr1 O4 90.5(4) 4_675 . ?
O1AA Zr1 O4 90.5(4) . . ?
O1AA Zr1 O5 77.9(4) 4_675 23_675 ?
O1AA Zr1 O5 139.1(4) . 23_675 ?
O1AA Zr1 O5 139.1(4) 4_675 . ?
O1AA Zr1 O5 77.9(4) . . ?
O1AA Zr1 O6 146.66(19) 4_675 . ?
O1AA Zr1 O6 146.66(19) . . ?
O1AA Zr1 Cr1 116.3(6) 4_675 8_677 ?
O1AA Zr1 Cr1 116.3(6) . . ?
O1AA Zr1 Cr1 147.6(4) 4_675 . ?
O1AA Zr1 Cr1 147.6(4) . 8_677 ?
O1AA Zr1 Al9 58.7(3) . . ?
O1AA Zr1 Al9 58.7(3) 4_675 . ?
O4 Zr1 Zr2 121.54(16) . . ?
O4 Zr1 Cr1 121.0(4) . 8_677 ?
O4 Zr1 Cr1 121.0(4) . . ?
O4 Zr1 Al9 38.9(4) . . ?
O5 Zr1 Zr2 162.3(3) 23_675 . ?
O5 Zr1 Zr2 73.9(3) . . ?
O5 Zr1 O4 70.0(3) . . ?
O5 Zr1 O4 70.0(3) 23_675 . ?
O5 Zr1 O5 123.8(6) 23_675 . ?
O5 Zr1 Cr1 104.5(7) . 8_677 ?
O5 Zr1 Cr1 66.6(5) . . ?
O5 Zr1 Cr1 66.6(5) 23_675 8_677 ?
O5 Zr1 Cr1 104.5(7) 23_675 . ?
O5 Zr1 Al9 86.3(3) . . ?
O5 Zr1 Al9 86.3(3) 23_675 . ?
O6 Zr1 Zr2 117.4(2) . . ?
O6 Zr1 O4 93.2(4) . . ?
O6 Zr1 O5 72.4(4) . . ?
O6 Zr1 O5 72.4(4) . 23_675 ?
O6 Zr1 Cr1 36.6(5) . 8_677 ?
O6 Zr1 Cr1 36.6(5) . . ?
O6 Zr1 Al9 132.1(5) . . ?
Cr1 Zr1 Zr2 111.4(4) 8_677 . ?
Cr1 Zr1 Zr2 81.6(5) . . ?
Cr1 Zr1 Cr1 43.0(11) 8_677 . ?
Al9 Zr1 Zr2 95.7(2) . . ?
Al9 Zr1 Cr1 152.5(4) . 8_677 ?
Al9 Zr1 Cr1 152.5(4) . . ?
Zr1 Zr2 Zr1 60.94(6) . 4_675 ?
Zr1 Zr2 Zr1 60.94(6) 13_677 16_557 ?
Zr1 Zr2 Zr1 91.55(6) 16_557 4_675 ?
Zr1 Zr2 Zr1 91.55(6) . 13_677 ?
Zr1 Zr2 Zr1 60.85(5) . 16_557 ?
Zr1 Zr2 Zr1 60.85(5) 13_677 4_675 ?
O0AA Zr2 Zr1 91.1(3) 20 13_677 ?
O0AA Zr2 Zr1 35.49(16) . 4_675 ?
O0AA Zr2 Zr1 35.49(16) 20 . ?
O0AA Zr2 Zr1 91.1(3) 20 4_675 ?
O0AA Zr2 Zr1 91.1(3) . 16_557 ?
O0AA Zr2 Zr1 35.49(16) . 13_677 ?
O0AA Zr2 Zr1 35.49(16) 20 16_557 ?
O0AA Zr2 Zr1 91.1(3) . . ?
O0AA Zr2 O0AA 110.5(7) 20 . ?
O0AA Zr2 O1AA 70.8(2) . . ?
O0AA Zr2 O1AA 70.8(2) 20 16_557 ?
O0AA Zr2 O1AA 70.8(2) 20 . ?
O0AA Zr2 O1AA 70.8(2) . 16_557 ?
O0AA Zr2 O7 140.5(3) 20 20 ?
O0AA Zr2 O7 80.1(4) . 11_557 ?
O0AA Zr2 O7 140.5(3) . . ?
O0AA Zr2 O7 80.1(4) . 20 ?
O0AA Zr2 O7 140.5(3) 20 11_557 ?
O0AA Zr2 O7 80.1(4) 20 . ?
O0AA Zr2 O7 80.1(4) 20 16_557 ?
O0AA Zr2 O7 140.5(3) . 16_557 ?
O1AA Zr2 Zr1 90.6(2) . 16_557 ?
O1AA Zr2 Zr1 35.31(13) . . ?
O1AA Zr2 Zr1 35.30(13) 16_557 16_557 ?
O1AA Zr2 Zr1 90.6(2) 16_557 . ?
O1AA Zr2 Zr1 35.31(13) . 4_675 ?
O1AA Zr2 Zr1 90.6(2) . 13_677 ?
O1AA Zr2 Zr1 35.31(13) 16_557 13_677 ?
O1AA Zr2 Zr1 90.6(2) 16_557 4_675 ?
O1AA Zr2 O1AA 109.5(5) . 16_557 ?
O7 Zr2 Zr1 167.3(2) . 13_677 ?
O7 Zr2 Zr1 167.3(3) 20 16_557 ?
O7 Zr2 Zr1 113.2(3) 11_557 4_675 ?
O7 Zr2 Zr1 76.0(3) . . ?
O7 Zr2 Zr1 76.0(3) 20 4_675 ?
O7 Zr2 Zr1 113.2(3) 20 13_677 ?
O7 Zr2 Zr1 76.0(3) 11_557 13_677 ?
O7 Zr2 Zr1 109.9(2) 16_557 13_677 ?
O7 Zr2 Zr1 167.3(2) 16_557 4_675 ?
O7 Zr2 Zr1 167.3(3) 11_557 . ?
O7 Zr2 Zr1 113.2(3) 16_557 . ?
O7 Zr2 Zr1 109.9(2) 11_557 16_557 ?
O7 Zr2 Zr1 76.0(3) 16_557 16_557 ?
O7 Zr2 Zr1 109.9(2) . 4_675 ?
O7 Zr2 Zr1 109.9(2) 20 . ?
O7 Zr2 Zr1 113.2(3) . 16_557 ?
O7 Zr2 O1AA 77.9(3) . . ?
O7 Zr2 O1AA 144.7(3) . 16_557 ?
O7 Zr2 O1AA 144.7(3) 20 16_557 ?
O7 Zr2 O1AA 144.7(3) 16_557 . ?
O7 Zr2 O1AA 77.9(3) 16_557 16_557 ?
O7 Zr2 O1AA 77.9(3) 11_557 16_557 ?
O7 Zr2 O1AA 144.7(3) 11_557 . ?
O7 Zr2 O1AA 77.9(3) 20 . ?
O7 Zr2 O7 116.6(5) 16_557 20 ?
O7 Zr2 O7 70.1(7) 16_557 11_557 ?
O7 Zr2 O7 70.1(7) . 20 ?
O7 Zr2 O7 77.8(5) 16_557 . ?
O7 Zr2 O7 77.7(5) 20 11_557 ?
O7 Zr2 O7 116.6(5) . 11_557 ?
Zr1 O0AA Zr1 109.8(5) 13_677 4_675 ?
Zr2 O0AA Zr1 110.3(5) . 13_677 ?
Zr2 O0AA Zr1 110.3(5) . 4_675 ?
Zr1 O1AA Zr1 113.7(4) . 4_675 ?
Zr1 O1AA Zr2 107.4(3) 4_675 . ?
Zr1 O1AA Zr2 107.4(3) . . ?
Al9 O4 Zr1 92.1(9) . . ?
C1 O5 Zr1 132.9(11) . . ?
Cr1 O6 Zr1 103.2(11) . . ?
Cr1 O6 Zr1 103.2(11) 8_677 . ?
Cr1 O6 Cr1 73.5(16) 8_677 . ?
C1 O7 Zr2 131.0(10) . . ?
O5 C1 O7 126.0(17) . . ?
O5 C1 C2 122.4(13) . . ?
O7 C1 C2 111.4(13) . . ?
C6 C7 C5 120.0 . . ?
C6 C7 C8 119.0(7) . . ?
C5 C7 C8 121.0(7) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C4 120.0 . . ?
C4 C6 H6 120.0 . . ?
C6 C4 H4 120.0 . . ?
C2 C4 C6 120.0 . . ?
C2 C4 H4 120.0 . . ?
C4 C2 C1 123.4(10) . . ?
C3 C2 C1 116.6(10) . . ?
C3 C2 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C5 120.0 . . ?
C5 C3 H3 120.0 . . ?
C7 C5 H5 120.0 . . ?
C3 C5 C7 120.0 . . ?
C3 C5 H5 120.0 . . ?
C9 C8 C7 119.5(12) . . ?
C9 C8 C10 119.9(13) . . ?
C10 C8 C7 120.6(11) . . ?
C8 C9 C8 123.6(19) 19_665 . ?
C8 C9 H9 118.2 . . ?
C8 C9 H9 118.2 19_665 . ?
C8 C10 C11 122.4(12) . . ?
C8 C10 C12 119.5(12) . . ?
C11 C10 C12 118.2(13) . . ?
C10 C11 C11 120.7(8) . 16_556 ?
C10 C11 H11 119.7 . . ?
C11 C11 H11 119.7 16_556 . ?
C10 C12 C10 117.7(13) . 19_665 ?
C10 C12 C12 121.1(7) . 10_666 ?
C10 C12 C12 121.1(7) 19_665 10_666 ?
Zr1 Cr1 Zr1 65.5(6) 16_557 . ?
C1A Cr1 Zr1 130(2) . . ?
C1A Cr1 O6 127.7(9) . . ?
O6 Cr1 Zr1 40.2(7) 16_557 16_557 ?
O6 Cr1 Zr1 94.9(12) 16_557 . ?
O6 Cr1 Zr1 94.9(12) . 16_557 ?
O6 Cr1 Zr1 40.2(7) . . ?
O6 Cr1 O6 103.5(15) 16_557 . ?
O6 Cr1 Cr1 53.3(8) . 8_677 ?
O6 Cr1 Cr1 53.3(8) 16_557 8_677 ?
Cr1 Cr1 Zr1 68.5(5) 8_677 16_557 ?
Cr1 Cr1 Zr1 68.5(5) 8_677 . ?
Zr1 Al9 Zr1 73.9(6) . 4_675 ?
O4 Al9 Zr1 49.1(6) . . ?
O4 Al9 Zr1 123.0(11) . 4_675 ?
O4 Al9 Zr1 123.0(11) 4_675 . ?
O4 Al9 Zr1 49.1(6) 4_675 4_675 ?
O4 Al9 O4 172.1(17) 4_675 . ?
O4 Al9 Cl1 91.6(3) . . ?
O4 Al9 Cl1 91.6(3) . 4_675 ?
O4 Al9 Cl1 91.6(3) 4_675 . ?
O4 Al9 Cl1 91.6(3) 4_675 4_675 ?
Cl1 Al9 Zr1 108.5(5) 4_675 . ?
Cl1 Al9 Zr1 108.5(5) . . ?
Cl1 Al9 Zr1 108.5(5) 4_675 4_675 ?
Cl1 Al9 Zr1 108.5(5) . 4_675 ?
Cl1 Al9 Cl1 133.2(15) 4_675 . ?

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 O4 Al9 Zr1 0.000(6) . . . 4_675 ?
Zr1 O4 Al9 Cl1 113.4(8) . . . . ?
Zr1 O4 Al9 Cl1 -113.4(8) . . . 4_675 ?
Zr1 O5 C1 O7 5(3) . . . . ?
Zr1 O5 C1 C2 -171.6(10) . . . . ?
Zr2 O7 C1 O5 0(3) . . . . ?
Zr2 O7 C1 C2 176.5(9) . . . . ?
O5 C1 C2 C4 176.5(14) . . . . ?
O5 C1 C2 C3 -4(2) . . . . ?
O7 C1 C2 C4 0(2) . . . . ?
O7 C1 C2 C3 179.7(11) . . . . ?
C1 C2 C3 C5 -179.8(13) . . . . ?
C7 C6 C4 C2 0.0 . . . . ?
C7 C8 C9 C8 177.8(8) . . . 19_665 ?
C7 C8 C10 C11 2.3(9) . . . . ?
C7 C8 C10 C12 -177.8(8) . . . . ?
C6 C7 C5 C3 0.0 . . . . ?
C6 C7 C8 C9 56.8(10) . . . . ?
C6 C7 C8 C10 -125.4(6) . . . . ?
C6 C4 C2 C1 179.8(14) . . . . ?
C6 C4 C2 C3 0.0 . . . . ?
C4 C2 C3 C5 0.0 . . . . ?
C2 C3 C5 C7 0.0 . . . . ?
C5 C7 C6 C4 0.0 . . . . ?
C5 C7 C8 C9 -123.0(7) . . . . ?
C5 C7 C8 C10 54.8(11) . . . . ?
C8 C7 C6 C4 -179.8(11) . . . . ?
C8 C7 C5 C3 179.8(12) . . . . ?
C8 C10 C11 C11 180.0(2) . . . 16_556 ?
C8 C10 C12 C10 0.0(7) . . . 19_665 ?
C8 C10 C12 C12 -179.98(18) . . . 10_666 ?
C9 C8 C10 C11 -179.9(4) . . . . ?
C9 C8 C10 C12 0.0(5) . . . . ?
C10 C8 C9 C8 -0.1(6) . . . 19_665 ?
C11 C10 C12 C10 179.9(3) . . . 19_665 ?
C11 C10 C12 C12 0.0(5) . . . 10_666 ?
C12 C10 C11 C11 0.0(5) . . . 16_556 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.133 -0.305 -0.182 16518.8 2090.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
