# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_VNU-17
_database_code_depnum_ccdc_archive 'CCDC 1540864'
_audit_update_record             
;
2017-03-29 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
# Added during the CSD deposition process: Wednesday 29 March 2017 07:01 AM
# end Validation Reply Form

# start Validation Reply Form
_vrf_RINTA01_VNU-17              
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The needle single crystal of VNU-17 are very small and the structure are also flexible,  that make the single crystal brittle and poor diffraction. Several crystals have been tried to obtain  the good dataset, the one of the highest quality is reported here.
;
_vrf_PLAT020_VNU-17              
;
PROBLEM: The value of Rint is greater than 0.12 .........      0.315 Report
RESPONSE: The needle single crystal of VNU-17 are very small and the structure are also flexible,  that make the single crystal brittle and poor diffraction. Several crystals have been tried to obtain  the good dataset, the one of the highest quality is reported here.
;
_vrf_PLAT430_VNU-17              
;
PROBLEM: Short Inter D...A Contact  O12    ..  O13     ..       2.15 Ang.
RESPONSE: Disorder of oxygens in sulfonic acids.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        VNU-17
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H8 I0 N0 O22.12 S2 Zr3'
_chemical_formula_weight         988.00

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.7506(5)
_cell_length_b                   17.7506(5)
_cell_length_c                   22.4863(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7085.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2728
_cell_measurement_theta_min      3.1463
_cell_measurement_theta_max      65.2399

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.926
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.173
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    4.501
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4808
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            14660
_diffrn_reflns_av_unetI/netI     0.1553
_diffrn_reflns_av_R_equivalents  0.3155
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.172
_diffrn_reflns_theta_max         62.348
_diffrn_reflns_theta_full        62.348
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2910
_reflns_number_gt                2159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.293 25 15 ' '
2 -0.036 -0.028 0.470 4060 2374 ' '
3 0.000 0.000 0.713 24 14 ' '
4 0.500 0.500 0.213 24 14 ' '
5 0.500 0.500 0.787 23 13 ' '
_platon_squeeze_details          
;
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ', SQUEEZE'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1562P)²+223.7913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2910
_refine_ls_number_parameters     132
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.1196
_refine_ls_wR_factor_ref         0.3062
_refine_ls_wR_factor_gt          0.2832
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6238(7) 0.6224(7) 0.6437(6) 0.026(3) Uani 1 1 d . U . . .
O1 O 0.618(2) 0.730(2) 0.864(2) 0.023(9) Uiso 0.2 1 d . . P . .
C2 C 0.6651(7) 0.6634(7) 0.6905(6) 0.024(3) Uani 1 1 d . . . . .
O2 O 0.732(2) 0.616(2) 0.864(2) 0.025(10) Uiso 0.2 1 d . . P . .
C3 C 0.7169(10) 0.7165(10) 0.6763(7) 0.057(5) Uani 1 1 d . . . . .
H3 H 0.7258 0.7267 0.6355 0.068 Uiso 1 1 calc R U . . .
Zr6 Zr 0.40018(7) 0.40034(7) 0.5000 0.0078(5) Uani 1 2 d S T P . .
Zr7 Zr 0.5000 0.5000 0.60899(7) 0.0040(5) Uiso 1 4 d S . P . .
S9 S 0.6670(5) 0.6666(5) 0.8732(3) 0.055(3) Uani 0.5 1 d . . P . .
O12 O 0.7280(18) 0.6458(18) 0.8997(16) 0.036(8) Uiso 0.3 1 d . . P . .
O11 O 0.5000 0.5000 0.721(18) 0.14(13) Uiso 0.12 4 d S . P . .
O10 O 0.4164(13) 0.5008(11) 0.5441(10) 0.019(5) Uiso 0.4 1 d . . P . .
O13 O 0.6447(17) 0.7334(18) 0.8979(15) 0.033(7) Uiso 0.3 1 d . . P . .
C16 C 0.7417(9) 0.7428(9) 0.7811(7) 0.041(4) Uiso 1 1 d . . . . .
C17 C 0.6890(12) 0.6874(12) 0.7972(9) 0.078(7) Uani 1 1 d . . . . .
C18 C 0.6507(11) 0.6494(11) 0.7493(8) 0.071(7) Uani 1 1 d . . . . .
H18 H 0.6136 0.6128 0.7590 0.085 Uiso 1 1 calc R U . . .
O24 O 0.3883(9) 0.5002(8) 0.5598(7) 0.020(3) Uiso 0.6 1 d . . P . .
O25 O 0.2762(6) 0.4065(7) 0.5000 0.026(3) Uani 1 2 d S T P . .
O26 O 0.4063(7) 0.2778(7) 0.5000 0.031(3) Uani 1 2 d S T P . .
O27 O 0.6392(5) 0.6380(5) 0.5907(4) 0.035(2) Uani 1 1 d . U . . .
O28 O 0.5748(4) 0.5743(4) 0.6611(3) 0.0120(16) Uani 1 1 d . U . . .
O33 O 0.6072(16) 0.6088(17) 0.8676(12) 0.081(10) Uani 0.5 1 d . . 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
C1 O27 1.255(16) . ?
C1 O28 1.279(15) . ?
C1 C2 1.475(16) . ?
O1 O13 0.90(5) . ?
O1 S9 1.44(4) . ?
C2 C3 1.35(2) . ?
C2 C18 1.37(2) . ?
O2 O12 0.96(5) . ?
O2 S9 1.48(4) . ?
C3 C16 1.41(2) 13_666 ?
C3 H3 0.9500 . ?
Zr6 O10 2.04(2) 3_655 ?
Zr6 O10 2.04(2) 12_656 ?
Zr6 O10 2.06(2) . ?
Zr6 O10 2.06(2) 10_556 ?
Zr6 O26 2.177(12) . ?
Zr6 O25 2.204(11) . ?
Zr6 O24 2.232(15) 3_655 ?
Zr6 O24 2.232(15) 12_656 ?
Zr6 O24 2.235(15) 10_556 ?
Zr6 O24 2.235(15) . ?
Zr6 O27 2.260(10) 9_666 ?
Zr6 O27 2.260(10) 2_665 ?
Zr7 O10 2.08(2) . ?
Zr7 O10 2.08(2) 3_655 ?
Zr7 O10 2.08(2) 4_565 ?
Zr7 O10 2.08(2) 2_665 ?
Zr7 O28 2.208(7) . ?
Zr7 O28 2.208(7) 2_665 ?
Zr7 O28 2.208(7) 4_565 ?
Zr7 O28 2.208(7) 3_655 ?
Zr7 O24 2.271(15) . ?
Zr7 O24 2.271(15) 3_655 ?
Zr7 O24 2.271(15) 4_565 ?
Zr7 O24 2.271(15) 2_665 ?
S9 O12 1.29(3) . ?
S9 O13 1.37(3) . ?
S9 O33 1.48(3) . ?
S9 C17 1.79(2) . ?
O10 O24 0.61(2) . ?
O10 Zr6 2.04(2) 11_566 ?
C16 C17 1.40(2) . ?
C16 C3 1.41(2) 13_666 ?
C16 C16 1.45(3) 13_666 ?
C17 C18 1.44(2) . ?
C18 H18 0.9500 . ?
O24 Zr6 2.232(15) 11_566 ?
O27 Zr6 2.260(10) 9_666 ?

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
O27 C1 O28 125.9(11) . . ?
O27 C1 C2 117.4(11) . . ?
O28 C1 C2 116.8(11) . . ?
O13 O1 S9 67(3) . . ?
C3 C2 C18 118.7(13) . . ?
C3 C2 C1 120.9(13) . . ?
C18 C2 C1 120.3(12) . . ?
O12 O2 S9 59(3) . . ?
C2 C3 C16 123.5(15) . 13_666 ?
C2 C3 H3 118.2 . . ?
C16 C3 H3 118.2 13_666 . ?
O10 Zr6 O10 58.2(13) 3_655 12_656 ?
O10 Zr6 O10 61.6(12) 3_655 . ?
O10 Zr6 O10 89.6(13) 12_656 . ?
O10 Zr6 O10 89.5(13) 3_655 10_556 ?
O10 Zr6 O10 61.6(12) 12_656 10_556 ?
O10 Zr6 O10 57.5(13) . 10_556 ?
O10 Zr6 O26 95.6(7) 3_655 . ?
O10 Zr6 O26 95.6(7) 12_656 . ?
O10 Zr6 O26 149.0(6) . . ?
O10 Zr6 O26 149.0(6) 10_556 . ?
O10 Zr6 O25 148.7(6) 3_655 . ?
O10 Zr6 O25 148.7(6) 12_656 . ?
O10 Zr6 O25 95.6(7) . . ?
O10 Zr6 O25 95.6(7) 10_556 . ?
O26 Zr6 O25 95.7(5) . . ?
O10 Zr6 O24 15.7(6) 3_655 3_655 ?
O10 Zr6 O24 67.9(7) 12_656 3_655 ?
O10 Zr6 O24 71.5(7) . 3_655 ?
O10 Zr6 O24 105.2(9) 10_556 3_655 ?
O26 Zr6 O24 82.2(5) . 3_655 ?
O25 Zr6 O24 142.7(4) . 3_655 ?
O10 Zr6 O24 67.9(7) 3_655 12_656 ?
O10 Zr6 O24 15.7(6) 12_656 12_656 ?
O10 Zr6 O24 105.2(9) . 12_656 ?
O10 Zr6 O24 71.5(7) 10_556 12_656 ?
O26 Zr6 O24 82.2(5) . 12_656 ?
O25 Zr6 O24 142.7(4) . 12_656 ?
O24 Zr6 O24 74.1(8) 3_655 12_656 ?
O10 Zr6 O24 105.3(9) 3_655 10_556 ?
O10 Zr6 O24 71.2(7) 12_656 10_556 ?
O10 Zr6 O24 67.5(7) . 10_556 ?
O10 Zr6 O24 15.7(6) 10_556 10_556 ?
O26 Zr6 O24 142.8(4) . 10_556 ?
O25 Zr6 O24 82.3(5) . 10_556 ?
O24 Zr6 O24 120.9(8) 3_655 10_556 ?
O24 Zr6 O24 77.8(7) 12_656 10_556 ?
O10 Zr6 O24 71.2(7) 3_655 . ?
O10 Zr6 O24 105.3(9) 12_656 . ?
O10 Zr6 O24 15.7(6) . . ?
O10 Zr6 O24 67.5(7) 10_556 . ?
O26 Zr6 O24 142.8(4) . . ?
O25 Zr6 O24 82.3(5) . . ?
O24 Zr6 O24 77.8(7) 3_655 . ?
O24 Zr6 O24 120.9(8) 12_656 . ?
O24 Zr6 O24 74.0(8) 10_556 . ?
O10 Zr6 O27 138.4(7) 3_655 9_666 ?
O10 Zr6 O27 82.5(7) 12_656 9_666 ?
O10 Zr6 O27 137.6(7) . 9_666 ?
O10 Zr6 O27 82.5(7) 10_556 9_666 ?
O26 Zr6 O27 73.4(3) . 9_666 ?
O25 Zr6 O27 72.9(3) . 9_666 ?
O24 Zr6 O27 139.4(5) 3_655 9_666 ?
O24 Zr6 O27 70.9(5) 12_656 9_666 ?
O24 Zr6 O27 70.5(5) 10_556 9_666 ?
O24 Zr6 O27 138.8(5) . 9_666 ?
O10 Zr6 O27 82.5(7) 3_655 2_665 ?
O10 Zr6 O27 138.4(7) 12_656 2_665 ?
O10 Zr6 O27 82.5(7) . 2_665 ?
O10 Zr6 O27 137.6(7) 10_556 2_665 ?
O26 Zr6 O27 73.4(3) . 2_665 ?
O25 Zr6 O27 72.9(3) . 2_665 ?
O24 Zr6 O27 70.9(5) 3_655 2_665 ?
O24 Zr6 O27 139.4(5) 12_656 2_665 ?
O24 Zr6 O27 138.8(5) 10_556 2_665 ?
O24 Zr6 O27 70.5(5) . 2_665 ?
O27 Zr6 O27 128.9(4) 9_666 2_665 ?
O10 Zr7 O10 60.5(8) . 3_655 ?
O10 Zr7 O10 60.5(8) . 4_565 ?
O10 Zr7 O10 90.9(13) 3_655 4_565 ?
O10 Zr7 O10 90.9(13) . 2_665 ?
O10 Zr7 O10 60.5(8) 3_655 2_665 ?
O10 Zr7 O10 60.5(8) 4_565 2_665 ?
O10 Zr7 O28 142.8(6) . . ?
O10 Zr7 O28 143.3(6) 3_655 . ?
O10 Zr7 O28 86.7(7) 4_565 . ?
O10 Zr7 O28 87.0(7) 2_665 . ?
O10 Zr7 O28 87.0(7) . 2_665 ?
O10 Zr7 O28 86.7(7) 3_655 2_665 ?
O10 Zr7 O28 143.3(6) 4_565 2_665 ?
O10 Zr7 O28 142.8(6) 2_665 2_665 ?
O28 Zr7 O28 115.9(4) . 2_665 ?
O10 Zr7 O28 143.3(6) . 4_565 ?
O10 Zr7 O28 87.0(7) 3_655 4_565 ?
O10 Zr7 O28 142.8(6) 4_565 4_565 ?
O10 Zr7 O28 86.7(7) 2_665 4_565 ?
O28 Zr7 O28 73.66(19) . 4_565 ?
O28 Zr7 O28 73.66(19) 2_665 4_565 ?
O10 Zr7 O28 86.7(7) . 3_655 ?
O10 Zr7 O28 142.8(6) 3_655 3_655 ?
O10 Zr7 O28 87.0(7) 4_565 3_655 ?
O10 Zr7 O28 143.3(6) 2_665 3_655 ?
O28 Zr7 O28 73.66(19) . 3_655 ?
O28 Zr7 O28 73.66(19) 2_665 3_655 ?
O28 Zr7 O28 115.9(4) 4_565 3_655 ?
O10 Zr7 O24 15.4(6) . . ?
O10 Zr7 O24 69.7(8) 3_655 . ?
O10 Zr7 O24 70.3(8) 4_565 . ?
O10 Zr7 O24 106.3(9) 2_665 . ?
O28 Zr7 O24 141.5(4) . . ?
O28 Zr7 O24 74.6(4) 2_665 . ?
O28 Zr7 O24 141.4(4) 4_565 . ?
O28 Zr7 O24 74.7(4) 3_655 . ?
O10 Zr7 O24 70.3(8) . 3_655 ?
O10 Zr7 O24 15.4(6) 3_655 3_655 ?
O10 Zr7 O24 106.3(9) 4_565 3_655 ?
O10 Zr7 O24 69.7(8) 2_665 3_655 ?
O28 Zr7 O24 141.4(4) . 3_655 ?
O28 Zr7 O24 74.7(4) 2_665 3_655 ?
O28 Zr7 O24 74.6(4) 4_565 3_655 ?
O28 Zr7 O24 141.5(4) 3_655 3_655 ?
O24 Zr7 O24 76.3(4) . 3_655 ?
O10 Zr7 O24 69.7(8) . 4_565 ?
O10 Zr7 O24 106.3(9) 3_655 4_565 ?
O10 Zr7 O24 15.4(6) 4_565 4_565 ?
O10 Zr7 O24 70.3(8) 2_665 4_565 ?
O28 Zr7 O24 74.7(4) . 4_565 ?
O28 Zr7 O24 141.4(4) 2_665 4_565 ?
O28 Zr7 O24 141.5(4) 4_565 4_565 ?
O28 Zr7 O24 74.6(4) 3_655 4_565 ?
O24 Zr7 O24 76.3(4) . 4_565 ?
O24 Zr7 O24 121.7(8) 3_655 4_565 ?
O10 Zr7 O24 106.3(9) . 2_665 ?
O10 Zr7 O24 70.3(8) 3_655 2_665 ?
O10 Zr7 O24 69.7(8) 4_565 2_665 ?
O10 Zr7 O24 15.4(6) 2_665 2_665 ?
O28 Zr7 O24 74.6(4) . 2_665 ?
O28 Zr7 O24 141.5(4) 2_665 2_665 ?
O28 Zr7 O24 74.7(4) 4_565 2_665 ?
O28 Zr7 O24 141.4(4) 3_655 2_665 ?
O24 Zr7 O24 121.7(8) . 2_665 ?
O24 Zr7 O24 76.3(4) 3_655 2_665 ?
O24 Zr7 O24 76.3(4) 4_565 2_665 ?
O12 S9 O13 108(2) . . ?
O12 S9 O1 143(2) . . ?
O13 S9 O1 37.2(19) . . ?
O12 S9 O2 40(2) . . ?
O13 S9 O2 144(2) . . ?
O1 S9 O2 158(3) . . ?
O12 S9 O33 116(2) . . ?
O13 S9 O33 115(2) . . ?
O1 S9 O33 96(2) . . ?
O2 S9 O33 97(2) . . ?
O12 S9 C17 108.4(18) . . ?
O13 S9 C17 105.9(17) . . ?
O1 S9 C17 80(2) . . ?
O2 S9 C17 80(2) . . ?
O33 S9 C17 102.6(13) . . ?
O2 O12 S9 81(4) . . ?
O24 O10 Zr6 100(3) . 11_566 ?
O24 O10 Zr6 99(3) . . ?
Zr6 O10 Zr6 119.5(11) 11_566 . ?
O24 O10 Zr7 100(3) . . ?
Zr6 O10 Zr7 116.5(10) 11_566 . ?
Zr6 O10 Zr7 115.6(10) . . ?
O1 O13 S9 76(4) . . ?
C17 C16 C3 122.2(16) . 13_666 ?
C17 C16 C16 120.5(19) . 13_666 ?
C3 C16 C16 117.3(18) 13_666 13_666 ?
C16 C17 C18 116.7(18) . . ?
C16 C17 S9 122.4(14) . . ?
C18 C17 S9 120.9(14) . . ?
C2 C18 C17 123.2(16) . . ?
C2 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
O10 O24 Zr6 64(3) . 11_566 ?
O10 O24 Zr6 66(3) . . ?
Zr6 O24 Zr6 104.9(7) 11_566 . ?
O10 O24 Zr7 64(3) . . ?
Zr6 O24 Zr7 102.2(6) 11_566 . ?
Zr6 O24 Zr7 102.1(6) . . ?
C1 O27 Zr6 136.3(8) . 9_666 ?
C1 O28 Zr7 130.2(8) . . ?

_refine_diff_density_max         1.574
_refine_diff_density_min         -3.316
_refine_diff_density_rms         0.253



_exptl_crystal_recrystallization_method Solvothermal
