# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_pd1-14b_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1813390'
_audit_update_record             
;
2018-04-23 deposited with the CCDC.
2018-06-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        LMOF-601
_chemical_name_common            Zr6(sdba)4(μ3-O)4(μ3-OH)4(HCOO)4(H2O)4
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57.18 H44.44 O40 S4 Zr6'
_chemical_formula_weight         2047.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
O O 0.0132 0.0074
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
S S 0.1431 0.1480
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Zr Zr -1.7860 0.6594
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'

_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'

_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, 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+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, -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+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                   23.3559(6)
_cell_length_b                   23.3559(6)
_cell_length_c                   26.7429(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14588.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.5247
_cell_measurement_theta_max      24.0462

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.932
_exptl_crystal_F_000             4046
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_process_details   'SADABS 2016/2 Bruker AXS Madison WI USA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 7.39
_diffrn_reflns_number            46149
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.137
_diffrn_reflns_theta_max         24.065
_diffrn_reflns_theta_full        24.065
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2531
_reflns_number_gt                2093
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX 3'
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_structure_solution    'Bruker SHELXTL 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_refine_special_details          
;The data were cut at 0.95 Angstroms as past this point the R(int) > 30%,
 experience has shown that this trends to add more noise that data into
 the refinement.
 All non-hydrogen atoms were refined anisotropically. Hydrogen atoms were
 placed geometrically and rided using a riding model, except for the
 water/mu-2-hydroxide hydrogen which could neither be found nor placed and so
 they were omitted from the refinement but not the formula. The remaining
 density in the channels was not clearly any thing recognisable and SQUEEZE
 was used. SQUEEZE reported Solvent Accessible Volume of 9057 Ang3 and
 Electrons Found in S.A.V. to be 2215. As there is a mixture of solvents
 used is was not possible to approximate the amount of solvent so solvent
 was included in the chemical formula. 
 Displacement parameter restraints were used to model the disorder between
 O1 and o1' and O8, O8' and C8,SQUEEZE
;
_vrf_THETM01_pd1-14b_a_sq        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  The data were cut at 0.95 Angstroms as past this point the
 R(int) > 30%, experience has shown that this trends to add more noise
 that data into the refinement.
;
_vrf_PLAT232_pd1-14b_a_sq        
;
PROBLEM: Hirshfeld Test Diff (M-X)  Zr1    --  O2      ..       14.0 s.u.  
RESPONSE: It is likely that this O is in fact a mixture of O2- and OH- and
 therefore disordered over two close sites. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0579P)²+46.7188P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Dual space'
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2531
_refine_ls_number_parameters     155
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1149
_refine_ls_wR_factor_gt          0.1069
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.10455(4) 0.5000 0.5000 0.0333(3) Uani 1 4 d DS T P . .
Zr2 Zr 0.0000 0.57533(3) 0.43367(2) 0.0393(2) Uani 1 2 d DS T P A .
O1 O 0.0629(9) 0.5892(10) 0.5000 0.034(3) Uani 0.43(3) 2 d DS TU P A 1
H1 H 0.085(3) 0.618(2) 0.5000 0.041 Uiso 0.43(3) 2 d DS U P A 1
O1' O 0.0424(7) 0.5670(8) 0.5000 0.034(3) Uani 0.57(3) 2 d S TU P A 2
O2 O 0.0516(2) 0.5000 0.4347(2) 0.0628(15) Uani 1 2 d S T P A .
O3 O 0.0000 0.6686(2) 0.43504(19) 0.0702(15) Uani 1 2 d S T P . .
O4 O 0.15329(13) 0.44360(13) 0.54959(10) 0.0422(8) Uani 1 1 d . . . . .
O5 O 0.08688(15) 0.39536(14) 0.59429(12) 0.0560(9) Uani 1 1 d . . . . .
C1 C 0.1378(2) 0.4109(2) 0.58471(19) 0.0512(13) Uani 1 1 d . . . . .
C2 C 0.1846(2) 0.3896(2) 0.61835(18) 0.0501(13) Uani 1 1 d . . . . .
C3 C 0.2378(2) 0.4160(2) 0.6166(2) 0.0615(15) Uani 1 1 d . . . . .
H3A H 0.2445 0.4467 0.5940 0.074 Uiso 1 1 calc R U . . .
C4 C 0.2812(2) 0.3972(2) 0.64793(19) 0.0571(14) Uani 1 1 d . . . . .
H4A H 0.3180 0.4146 0.6472 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2693(2) 0.3521(2) 0.68052(17) 0.0475(12) Uani 1 1 d . . . . .
C6 C 0.2183(2) 0.3266(2) 0.68265(17) 0.0519(13) Uani 1 1 d . . . . .
H6A H 0.2120 0.2963 0.7057 0.062 Uiso 1 1 calc R U . . .
C7 C 0.1739(2) 0.3444(2) 0.65110(17) 0.0544(14) Uani 1 1 d . . . . .
H7A H 0.1375 0.3262 0.6520 0.065 Uiso 1 1 calc R U . . .
S1 S 0.32626(6) 0.32626(6) 0.71833(6) 0.0501(5) Uani 1 2 d S T P . .
O6 O 0.30220(16) 0.30220(16) 0.76295(15) 0.0544(13) Uani 1 2 d S T P . .
O7 O 0.36961(17) 0.36961(17) 0.72281(17) 0.0626(14) Uani 1 2 d S T P . .
O8 O 0.0000 0.5515(10) 0.3525(7) 0.053(4) Uani 0.59(3) 2 d S TU P A 1
C8 C 0.0000 0.5000 0.3319(7) 0.069(6) Uani 0.59(3) 4 d S TU P A 1
H8A H 0.0000 0.5000 0.2964 0.083 Uiso 0.59(3) 4 calc R U P A 1
O8' O 0.0000 0.5769(14) 0.3535(12) 0.072(7) Uani 0.41(3) 2 d S TU 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
Zr1 O1' 2.135(11) 21_565 ?
Zr1 O1' 2.135(11) . ?
Zr1 O2 2.141(5) 18_556 ?
Zr1 O2 2.141(5) . ?
Zr1 O4 2.189(3) 21_565 ?
Zr1 O4 2.189(3) 18_556 ?
Zr1 O4 2.189(3) 6_566 ?
Zr1 O4 2.189(3) . ?
Zr1 O1 2.299(18) . ?
Zr1 O1 2.299(19) 21_565 ?
Zr1 Zr2 3.4935(7) . ?
Zr1 Zr2 3.4935(7) 18_556 ?
Zr2 O1' 2.041(7) 5_556 ?
Zr2 O1' 2.041(7) . ?
Zr2 O2 2.132(3) . ?
Zr2 O2 2.133(3) 2_565 ?
Zr2 O8' 2.14(3) . ?
Zr2 O3 2.179(5) . ?
Zr2 O8 2.241(18) . ?
Zr2 O5 2.268(3) 17_566 ?
Zr2 O5 2.268(3) 6_566 ?
Zr2 O1 2.325(15) . ?
Zr2 O1 2.325(15) 5_556 ?
O1 Zr2 2.325(15) 18_556 ?
O1 H1 0.84(2) . ?
O1' Zr2 2.041(7) 18_556 ?
O2 Zr2 2.133(3) 2_565 ?
O4 C1 1.263(6) . ?
O5 C1 1.270(6) . ?
O5 Zr2 2.268(3) 17_566 ?
C1 C2 1.500(7) . ?
C2 C3 1.388(7) . ?
C2 C7 1.395(6) . ?
C3 C4 1.387(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.333(7) . ?
C5 S1 1.777(5) . ?
C6 C7 1.400(7) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
S1 O6 1.434(5) . ?
S1 O7 1.437(6) . ?
S1 C5 1.777(5) 24 ?
O8 C8 1.32(2) . ?
C8 O8 1.32(2) 2_565 ?
C8 H8A 0.9500 . ?

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
O1' Zr1 O1' 94.3(12) 21_565 . ?
O1' Zr1 O2 66.9(3) 21_565 18_556 ?
O1' Zr1 O2 66.9(3) . 18_556 ?
O1' Zr1 O2 66.9(3) 21_565 . ?
O1' Zr1 O2 66.9(3) . . ?
O2 Zr1 O2 109.4(3) 18_556 . ?
O1' Zr1 O4 142.65(8) 21_565 21_565 ?
O1' Zr1 O4 85.0(5) . 21_565 ?
O2 Zr1 O4 78.81(14) 18_556 21_565 ?
O2 Zr1 O4 142.67(8) . 21_565 ?
O1' Zr1 O4 85.0(5) 21_565 18_556 ?
O1' Zr1 O4 142.65(8) . 18_556 ?
O2 Zr1 O4 142.67(8) 18_556 18_556 ?
O2 Zr1 O4 78.81(14) . 18_556 ?
O4 Zr1 O4 117.32(16) 21_565 18_556 ?
O1' Zr1 O4 142.65(8) 21_565 6_566 ?
O1' Zr1 O4 85.0(5) . 6_566 ?
O2 Zr1 O4 142.67(8) 18_556 6_566 ?
O2 Zr1 O4 78.81(14) . 6_566 ?
O4 Zr1 O4 74.60(15) 21_565 6_566 ?
O4 Zr1 O4 74.01(16) 18_556 6_566 ?
O1' Zr1 O4 85.0(5) 21_565 . ?
O1' Zr1 O4 142.66(8) . . ?
O2 Zr1 O4 78.81(14) 18_556 . ?
O2 Zr1 O4 142.67(8) . . ?
O4 Zr1 O4 74.01(16) 21_565 . ?
O4 Zr1 O4 74.60(15) 18_556 . ?
O4 Zr1 O4 117.31(16) 6_566 . ?
O2 Zr1 O1 75.8(3) 18_556 . ?
O2 Zr1 O1 75.8(3) . . ?
O4 Zr1 O1 71.0(5) 21_565 . ?
O4 Zr1 O1 140.0(2) 18_556 . ?
O4 Zr1 O1 71.0(5) 6_566 . ?
O4 Zr1 O1 140.0(2) . . ?
O2 Zr1 O1 75.8(3) 18_556 21_565 ?
O2 Zr1 O1 75.8(3) . 21_565 ?
O4 Zr1 O1 140.0(2) 21_565 21_565 ?
O4 Zr1 O1 71.0(5) 18_556 21_565 ?
O4 Zr1 O1 140.0(2) 6_566 21_565 ?
O4 Zr1 O1 71.0(5) . 21_565 ?
O1 Zr1 O1 129.9(12) . 21_565 ?
O1' Zr1 Zr2 83.9(5) 21_565 . ?
O1' Zr1 Zr2 32.37(19) . . ?
O2 Zr1 Zr2 90.60(13) 18_556 . ?
O2 Zr1 Zr2 35.08(7) . . ?
O4 Zr1 Zr2 111.60(8) 21_565 . ?
O4 Zr1 Zr2 111.04(8) 18_556 . ?
O4 Zr1 Zr2 75.69(8) 6_566 . ?
O4 Zr1 Zr2 167.00(8) . . ?
O1 Zr1 Zr2 41.2(4) . . ?
O1 Zr1 Zr2 99.2(5) 21_565 . ?
O1' Zr1 Zr2 83.9(5) 21_565 18_556 ?
O1' Zr1 Zr2 32.37(19) . 18_556 ?
O2 Zr1 Zr2 35.09(7) 18_556 18_556 ?
O2 Zr1 Zr2 90.60(13) . 18_556 ?
O4 Zr1 Zr2 75.69(8) 21_565 18_556 ?
O4 Zr1 Zr2 167.00(8) 18_556 18_556 ?
O4 Zr1 Zr2 111.60(8) 6_566 18_556 ?
O4 Zr1 Zr2 111.04(8) . 18_556 ?
O1 Zr1 Zr2 41.2(4) . 18_556 ?
O1 Zr1 Zr2 99.2(5) 21_565 18_556 ?
Zr2 Zr1 Zr2 61.03(2) . 18_556 ?
O1' Zr2 O1' 58.0(9) 5_556 . ?
O1' Zr2 O2 100.6(6) 5_556 . ?
O1' Zr2 O2 68.7(4) . . ?
O1' Zr2 O2 68.7(4) 5_556 2_565 ?
O1' Zr2 O2 100.6(6) . 2_565 ?
O2 Zr2 O2 68.8(2) . 2_565 ?
O1' Zr2 O8' 150.6(4) 5_556 . ?
O1' Zr2 O8' 150.5(4) . . ?
O2 Zr2 O8' 91.5(7) . . ?
O2 Zr2 O8' 91.5(7) 2_565 . ?
O1' Zr2 O3 94.6(5) 5_556 . ?
O1' Zr2 O3 94.6(5) . . ?
O2 Zr2 O3 145.56(11) . . ?
O2 Zr2 O3 145.56(11) 2_565 . ?
O8' Zr2 O3 90.0(9) . . ?
O2 Zr2 O8 78.9(5) . . ?
O2 Zr2 O8 78.9(5) 2_565 . ?
O3 Zr2 O8 105.3(6) . . ?
O1' Zr2 O5 83.2(5) 5_556 17_566 ?
O1' Zr2 O5 138.5(3) . 17_566 ?
O2 Zr2 O5 139.33(15) . 17_566 ?
O2 Zr2 O5 75.39(15) 2_565 17_566 ?
O8' Zr2 O5 70.4(3) . 17_566 ?
O3 Zr2 O5 72.77(10) . 17_566 ?
O8 Zr2 O5 75.9(2) . 17_566 ?
O1' Zr2 O5 138.5(3) 5_556 6_566 ?
O1' Zr2 O5 83.2(5) . 6_566 ?
O2 Zr2 O5 75.39(15) . 6_566 ?
O2 Zr2 O5 139.33(15) 2_565 6_566 ?
O8' Zr2 O5 70.4(3) . 6_566 ?
O3 Zr2 O5 72.77(10) . 6_566 ?
O8 Zr2 O5 75.9(2) . 6_566 ?
O5 Zr2 O5 126.90(16) 17_566 6_566 ?
O2 Zr2 O1 75.4(5) . . ?
O2 Zr2 O1 117.5(6) 2_565 . ?
O3 Zr2 O1 81.3(5) . . ?
O8 Zr2 O1 140.7(4) . . ?
O5 Zr2 O1 140.7(4) 17_566 . ?
O5 Zr2 O1 69.2(5) 6_566 . ?
O2 Zr2 O1 117.5(6) . 5_556 ?
O2 Zr2 O1 75.4(5) 2_565 5_556 ?
O3 Zr2 O1 81.3(5) . 5_556 ?
O8 Zr2 O1 140.7(4) . 5_556 ?
O5 Zr2 O1 69.2(5) 17_566 5_556 ?
O5 Zr2 O1 140.7(4) 6_566 5_556 ?
O1 Zr2 O1 78.3(7) . 5_556 ?
O1' Zr2 Zr1 81.4(6) 5_556 . ?
O1' Zr2 Zr1 34.1(3) . . ?
O2 Zr2 Zr1 35.24(13) . . ?
O2 Zr2 Zr1 88.46(13) 2_565 . ?
O8' Zr2 Zr1 121.1(5) . . ?
O3 Zr2 Zr1 119.67(8) . . ?
O8 Zr2 Zr1 111.5(4) . . ?
O5 Zr2 Zr1 160.85(8) 17_566 . ?
O5 Zr2 Zr1 72.19(8) 6_566 . ?
O1 Zr2 Zr1 40.6(5) . . ?
O1 Zr2 Zr1 97.1(5) 5_556 . ?
Zr1 O1 Zr2 98.1(7) . . ?
Zr1 O1 Zr2 98.1(7) . 18_556 ?
Zr2 O1 Zr2 99.4(9) . 18_556 ?
Zr1 O1 H1 117(5) . . ?
Zr2 O1 H1 120(3) . . ?
Zr2 O1 H1 120(3) 18_556 . ?
Zr2 O1' Zr2 120.8(7) . 18_556 ?
Zr2 O1' Zr1 113.5(4) . . ?
Zr2 O1' Zr1 113.5(4) 18_556 . ?
Zr2 O2 Zr2 111.2(2) . 2_565 ?
Zr2 O2 Zr1 109.67(17) . . ?
Zr2 O2 Zr1 109.67(17) 2_565 . ?
C1 O4 Zr1 131.7(3) . . ?
C1 O5 Zr2 133.2(3) . 17_566 ?
O4 C1 O5 126.3(4) . . ?
O4 C1 C2 115.9(5) . . ?
O5 C1 C2 117.8(4) . . ?
C3 C2 C7 121.2(5) . . ?
C3 C2 C1 119.0(4) . . ?
C7 C2 C1 119.8(5) . . ?
C4 C3 C2 119.6(5) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 118.0(5) . . ?
C3 C4 H4A 121.0 . . ?
C5 C4 H4A 121.0 . . ?
C6 C5 C4 122.9(4) . . ?
C6 C5 S1 119.5(4) . . ?
C4 C5 S1 117.5(4) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6A 119.9 . . ?
C7 C6 H6A 119.9 . . ?
C2 C7 C6 118.1(5) . . ?
C2 C7 H7A 121.0 . . ?
C6 C7 H7A 121.0 . . ?
O6 S1 O7 118.9(3) . . ?
O6 S1 C5 108.3(2) . 24 ?
O7 S1 C5 109.6(2) . 24 ?
O6 S1 C5 108.3(2) . . ?
O7 S1 C5 109.6(2) . . ?
C5 S1 C5 100.7(3) 24 . ?
C8 O8 Zr2 128.9(15) . . ?
O8 C8 O8 131(2) . 2_565 ?
O8 C8 H8A 114.6 . . ?
O8 C8 H8A 114.6 2_565 . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.067



_exptl_crystal_recrystallization_method 'solvothermal synthesis'
_exptl_crystal_preparation       Luminescent
