# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_MLL-2
_database_code_depnum_ccdc_archive 'CCDC 2338023'
loop_
_audit_author_name
_audit_author_address
'Zhang-Wen Wei'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2024-03-06 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_vrf_THETM01_MLL-2               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.4198  
RESPONSE: We have used Cu radiation, long exposure time, and best 
crystal to obtain best data set. 
;
_vrf_PLAT088_MLL-2               
;
PROBLEM: Poor Data / Parameter Ratio ....................  
     3.37 Note  
RESPONSE: We have used Cu radiation, long exposure time, and best 
crystal to obtain best data set. 
;
_vrf_PLAT315_MLL-2               
;
PROBLEM: Singly Bonded Carbon Detected (H-atoms Missing).
         C1 Check   
RESPONSE: This is the carbon atom of the carboxylate group,
 which has been correctly solved. This is a false alert. 
;
_audit_creation_date             2022-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            MLL-2
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H60 O32 Zr6'
_chemical_formula_sum            'C108 H60 O32 Zr6'
_chemical_formula_weight         2416.88
_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'
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      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   30.0127(4)
_cell_length_b                   30.0127(4)
_cell_length_c                   30.0127(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27034.3(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    240.00(10)
_cell_measurement_theta_max      40.4690
_cell_measurement_theta_min      4.8720
_shelx_estimated_absorpt_T_max   0.680
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    2.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.9681
_diffrn_reflns_Laue_measured_fraction_max 0.9681
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1672
_diffrn_reflns_point_group_measured_fraction_full 0.9681
_diffrn_reflns_point_group_measured_fraction_max 0.9681
_diffrn_reflns_theta_full        40.335
_diffrn_reflns_theta_max         40.335
_diffrn_reflns_theta_min         6.428
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      240.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9681
_diffrn_measured_fraction_theta_max 0.9681
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00 125.00   1.00   29.50    --   38.60 178.00-150.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461431000
_diffrn_orient_matrix_UB_12      -0.0046133000
_diffrn_orient_matrix_UB_13      -0.0217781000
_diffrn_orient_matrix_UB_21      0.0117352000
_diffrn_orient_matrix_UB_22      0.0480710000
_diffrn_orient_matrix_UB_23      0.0137688000
_diffrn_orient_matrix_UB_31      0.0188770000
_diffrn_orient_matrix_UB_32      -0.0171071000
_diffrn_orient_matrix_UB_33      0.0446432000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                395
_reflns_number_total             462
_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       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         462
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.961
_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)+(0.0534P)²+472.4352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1080
_refine_ls_wR_factor_ref         0.1147
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C7-C12
 1.48 with sigma of 0.01
 C4-C7 = C9-C6 = C8-C5
 2.8 with sigma of 0.01
 Zr1-O1
 2.249 with sigma of 0.01
 C4-C8 = C9-C7
 2.4 with sigma of 0.01
 C2-C1
 1.48 with sigma of 0.01
 C5-C4 = C5-C6 = C7-C6 = C7-C8 = C8-C9
 1.39 with sigma of 0.01
 O1_$1-O1
 2.398 with sigma of 0.01
 C8-C6 = C7-C5
 2.4 with sigma of 0.01
 C6-C4 = C5-C9
 2.4 with sigma of 0.01
 C15-C1_$2
 1.48 with sigma of 0.02
 O1-C1 = O1_$1-C1
 1.28 with sigma of 0.01
3. Restrained planarity
 C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11
 with sigma of 0.01
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
6. Others
 Fixed Sof: C5(0.125) H5(0.125) C6(0.125) H6(0.125) C7(0.125) C8(0.125)
 H8(0.125) C10(0.125) H10(0.125) C9(0.125) C4(0.125) C3(0.125) H3(0.125)
 C2(0.125) C11(0.125) H11(0.125) C13(0.125) H13(0.125) C12(0.125) C17(0.125)
 H17(0.125) C16(0.125) H16(0.125) C15(0.125) C14(0.125) H14(0.125)
7.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C10(H10), C3(H3), C11(H11), C13(H13), C17(H17),
 C16(H16), C14(H14)
7.b Fitted hexagon refined as free rotating group:
 C10(C9,C4,C3,C2,C11), C13(C12,C17,C16,C15,C14)
;
_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 0.41712(5) 0.500000 0.500000 0.0380(10) Uani 1 8 d DS TU P . .
O1 O 0.37982(18) 0.43563(16) 0.500000 0.087(3) Uani 1 2 d DS TU P . .
O2 O 0.4589(2) 0.5411(2) 0.5411(2) 0.075(4) Uani 1 6 d S TU P . .
C1 C 0.3939(3) 0.3939(3) 0.500000 0.099(4) Uani 1 4 d DS TU P . .
C5 C 0.2444(10) 0.3302(10) 0.5215(9) 0.092(7) Uani 0.125 1 d D U P A -1
H5 H 0.235846 0.356179 0.536137 0.110 Uiso 0.125 1 calc R U P A -1
C6 C 0.2141(8) 0.2956(13) 0.5162(10) 0.090(7) Uani 0.125 1 d D U P A -1
H6 H 0.185298 0.298594 0.527221 0.109 Uiso 0.125 1 calc R U P A -1
C7 C 0.2265(9) 0.2566(11) 0.4944(9) 0.086(7) Uani 0.125 1 d D U P A -1
C8 C 0.2698(10) 0.2526(8) 0.4778(8) 0.088(7) Uani 0.125 1 d D U P A -1
H8 H 0.278286 0.226699 0.463000 0.105 Uiso 0.125 1 calc R U P A -1
C10 C 0.3435(8) 0.2831(9) 0.4668(7) 0.091(7) Uani 0.125 1 d G U P A -1
H10 H 0.352006 0.257204 0.452129 0.109 Uiso 0.125 1 calc R U P A -1
C9 C 0.3004(8) 0.2873(7) 0.4832(6) 0.090(6) Uani 0.125 1 d DG U P A -1
C4 C 0.2876(8) 0.3261(7) 0.5051(6) 0.090(6) Uani 0.125 1 d DG U P A -1
C3 C 0.3179(11) 0.3607(7) 0.5106(7) 0.090(6) Uani 0.125 1 d G U P A -1
H3 H 0.309401 0.386600 0.525225 0.108 Uiso 0.125 1 calc R U P A -1
C2 C 0.3610(10) 0.3565(9) 0.4941(7) 0.092(5) Uani 0.125 1 d DG U P A -1
C11 C 0.3738(8) 0.3177(11) 0.4722(8) 0.092(6) Uani 0.125 1 d G U P A -1
H11 H 0.402629 0.314911 0.461230 0.110 Uiso 0.125 1 calc R U P A -1
C13 C 0.1494(11) 0.2279(8) 0.4946(19) 0.077(8) Uani 0.125 1 d G U P A -1
H13 H 0.140382 0.255788 0.484644 0.092 Uiso 0.125 1 calc R U P A -1
C12 C 0.1931(10) 0.2213(9) 0.5086(14) 0.083(7) Uani 0.125 1 d DG U P A -1
C17 C 0.2066(10) 0.1796(12) 0.5235(13) 0.085(8) Uani 0.125 1 d G U P A -1
H17 H 0.235764 0.175157 0.532884 0.102 Uiso 0.125 1 calc R U P A -1
C16 C 0.1764(13) 0.1444(8) 0.5244(13) 0.084(8) Uani 0.125 1 d G U P A -1
H16 H 0.185442 0.116497 0.534336 0.101 Uiso 0.125 1 calc R U P A -1
C15 C 0.1328(11) 0.1510(8) 0.5104(14) 0.078(8) Uani 0.125 1 d DG U P A -1
C14 C 0.1193(9) 0.1927(11) 0.4955(19) 0.074(8) Uani 0.125 1 d G U P A -1
H14 H 0.090059 0.197127 0.486096 0.089 Uiso 0.125 1 calc R U P A -1


_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 Zr1 3.518(2) 105_666 ?
Zr1 Zr1 3.518(2) 9 ?
Zr1 Zr1 3.518(2) 5 ?
Zr1 Zr1 3.518(2) 101_666 ?
Zr1 O1 2.233(5) 115 ?
Zr1 O1 2.233(5) 99_565 ?
Zr1 O1 2.233(5) 17_556 ?
Zr1 O1 2.233(5) . ?
Zr1 O2 2.148(4) . ?
Zr1 O2 2.148(4) 98_556 ?
Zr1 O2 2.148(4) 99_565 ?
Zr1 O2 2.148(4) 4_566 ?
O1 C1 1.322(5) . ?
C1 C2 1.505(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.390(10) . ?
C5 C4 1.392(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(10) . ?
C7 C8 1.396(9) . ?
C7 C12 1.521(11) . ?
C8 H8 0.9300 . ?
C8 C9 1.399(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C10 C11 1.3900 . ?
C9 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 C11 1.3900 . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C13 C14 1.3900 . ?
C12 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 C14 1.3900 . ?
C14 H14 0.9300 . ?

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
Zr1 Zr1 Zr1 60.0 5 9 ?
Zr1 Zr1 Zr1 60.0 105_666 5 ?
Zr1 Zr1 Zr1 90.0 101_666 5 ?
Zr1 Zr1 Zr1 59.999(1) 101_666 9 ?
Zr1 Zr1 Zr1 60.0 105_666 101_666 ?
Zr1 Zr1 Zr1 90.0 105_666 9 ?
O1 Zr1 Zr1 110.77(8) 17_556 101_666 ?
O1 Zr1 Zr1 165.09(13) 115 105_666 ?
O1 Zr1 Zr1 165.09(13) 99_565 5 ?
O1 Zr1 Zr1 75.09(13) 99_565 101_666 ?
O1 Zr1 Zr1 110.77(8) 17_556 5 ?
O1 Zr1 Zr1 75.09(13) 115 9 ?
O1 Zr1 Zr1 75.10(13) . 5 ?
O1 Zr1 Zr1 75.09(13) 17_556 105_666 ?
O1 Zr1 Zr1 110.77(8) 99_565 9 ?
O1 Zr1 Zr1 110.77(8) 99_565 105_666 ?
O1 Zr1 Zr1 165.09(13) 17_556 9 ?
O1 Zr1 Zr1 165.09(13) . 101_666 ?
O1 Zr1 Zr1 110.77(8) . 9 ?
O1 Zr1 Zr1 110.77(8) 115 101_666 ?
O1 Zr1 Zr1 110.77(8) 115 5 ?
O1 Zr1 Zr1 110.77(8) . 105_666 ?
O1 Zr1 O1 119.8(3) 115 17_556 ?
O1 Zr1 O1 75.44(11) 115 . ?
O1 Zr1 O1 75.44(11) 17_556 99_565 ?
O1 Zr1 O1 75.44(11) 17_556 . ?
O1 Zr1 O1 75.44(11) 115 99_565 ?
O1 Zr1 O1 119.8(3) 99_565 . ?
O2 Zr1 Zr1 89.6(3) 4_566 101_666 ?
O2 Zr1 Zr1 89.6(3) 98_556 105_666 ?
O2 Zr1 Zr1 35.04(16) 98_556 9 ?
O2 Zr1 Zr1 35.04(16) 98_556 101_666 ?
O2 Zr1 Zr1 89.6(3) 99_565 9 ?
O2 Zr1 Zr1 35.04(16) . 105_666 ?
O2 Zr1 Zr1 89.6(3) 99_565 101_666 ?
O2 Zr1 Zr1 89.6(3) . 5 ?
O2 Zr1 Zr1 89.6(3) . 9 ?
O2 Zr1 Zr1 35.04(16) 99_565 105_666 ?
O2 Zr1 Zr1 35.04(16) 4_566 9 ?
O2 Zr1 Zr1 35.04(16) 4_566 5 ?
O2 Zr1 Zr1 35.04(16) . 101_666 ?
O2 Zr1 Zr1 89.6(3) 98_556 5 ?
O2 Zr1 Zr1 89.6(3) 4_566 105_666 ?
O2 Zr1 Zr1 35.04(16) 99_565 5 ?
O2 Zr1 O1 142.13(5) 4_566 99_565 ?
O2 Zr1 O1 78.2(3) 98_556 115 ?
O2 Zr1 O1 78.2(3) . 17_556 ?
O2 Zr1 O1 78.2(3) 98_556 99_565 ?
O2 Zr1 O1 78.2(3) 4_566 . ?
O2 Zr1 O1 142.13(5) 4_566 17_556 ?
O2 Zr1 O1 142.13(5) . 115 ?
O2 Zr1 O1 142.13(5) 98_556 17_556 ?
O2 Zr1 O1 78.2(3) 99_565 . ?
O2 Zr1 O1 142.13(5) . . ?
O2 Zr1 O1 142.13(5) 98_556 . ?
O2 Zr1 O1 142.13(5) 99_565 115 ?
O2 Zr1 O1 78.2(3) 99_565 17_556 ?
O2 Zr1 O1 78.2(3) . 99_565 ?
O2 Zr1 O1 78.2(3) 4_566 115 ?
O2 Zr1 O1 142.13(5) 99_565 99_565 ?
O2 Zr1 O2 70.1(3) . 99_565 ?
O2 Zr1 O2 108.6(6) 99_565 98_556 ?
O2 Zr1 O2 70.1(3) . 98_556 ?
O2 Zr1 O2 108.6(6) . 4_566 ?
O2 Zr1 O2 70.1(3) 4_566 98_556 ?
O2 Zr1 O2 70.1(3) 99_565 4_566 ?
C1 O1 Zr1 131.3(6) . . ?
Zr1 O2 Zr1 109.9(3) 105_666 101_666 ?
Zr1 O2 Zr1 109.9(3) 105_666 . ?
Zr1 O2 Zr1 109.9(3) 101_666 . ?
O1 C1 O1 127.3(10) 13_556 . ?
O1 C1 C2 112.5(15) 13_556 . ?
O1 C1 C2 119.8(16) . . ?
C6 C5 H5 119.9 . . ?
C6 C5 C4 120.1(6) . . ?
C4 C5 H5 119.9 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(6) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 119.3(6) . . ?
C6 C7 C12 106(2) . . ?
C8 C7 C12 131(2) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.3(6) . . ?
C9 C8 H8 119.9 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C9 C8 120.1(6) . . ?
C4 C9 C8 119.9(6) . . ?
C4 C9 C10 120.0 . . ?
C9 C4 C5 119.9(6) . . ?
C9 C4 C3 120.0 . . ?
C3 C4 C5 120.1(6) . . ?
C4 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 C1 120(2) . . ?
C3 C2 C11 120.0 . . ?
C11 C2 C1 120(2) . . ?
C10 C11 H11 120.0 . . ?
C2 C11 C10 120.0 . . ?
C2 C11 H11 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C12 C7 116(2) . . ?
C13 C12 C17 120.0 . . ?
C17 C12 C7 122(2) . . ?
C12 C17 H17 120.0 . . ?
C12 C17 C16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 C16 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?

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
Zr1 O1 C1 O1 0.0 . . . 13_556 ?
Zr1 O1 C1 C2 -172.2(10) . . . . ?
O1 C1 C2 C3 -32.6(8) . . . . ?
O1 C1 C2 C3 154.0(7) 13_556 . . . ?
O1 C1 C2 C11 -26.0(7) 13_556 . . . ?
O1 C1 C2 C11 147.3(8) . . . . ?
C1 C2 C11 C10 -179.98(10) . . . . ?
C5 C6 C7 C8 -0.3(10) . . . . ?
C5 C6 C7 C12 160.3(18) . . . . ?
C5 C4 C3 C2 -180.0(3) . . . . ?
C6 C5 C4 C9 0.2(7) . . . . ?
C6 C5 C4 C3 -179.9(5) . . . . ?
C6 C7 C8 C9 0.5(10) . . . . ?
C6 C7 C12 C13 66(2) . . . . ?
C6 C7 C12 C17 -131(3) . . . . ?
C7 C8 C9 C10 179.7(4) . . . . ?
C7 C8 C9 C4 -0.3(8) . . . . ?
C7 C12 C17 C16 -162(3) . . . . ?
C8 C7 C12 C13 -137(2) . . . . ?
C8 C7 C12 C17 26(4) . . . . ?
C8 C9 C4 C5 0.0(5) . . . . ?
C8 C9 C4 C3 -180.0(4) . . . . ?
C10 C9 C4 C5 180.0(3) . . . . ?
C10 C9 C4 C3 0.0 . . . . ?
C9 C10 C11 C2 0.0 . . . . ?
C9 C4 C3 C2 0.0 . . . . ?
C4 C5 C6 C7 0.0(10) . . . . ?
C4 C3 C2 C1 179.98(10) . . . . ?
C4 C3 C2 C11 0.0 . . . . ?
C3 C2 C11 C10 0.0 . . . . ?
C11 C10 C9 C8 180.0(4) . . . . ?
C11 C10 C9 C4 0.0 . . . . ?
C13 C12 C17 C16 0.0 . . . . ?
C12 C7 C8 C9 -155(2) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C12 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C14 C13 C12 C7 163(3) . . . . ?
C14 C13 C12 C17 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.572
_oxdiff_exptl_absorpt_empirical_full_min 0.802
