# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
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data_Hf-MOF-808-SeO3
_database_code_depnum_ccdc_archive 'CCDC 1843055'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C18 H6 Hf6 O33.08 Se1.56'
_chemical_formula_sum            'C18 H6 Hf6 O33.08 Se1.56'
_chemical_formula_weight         1945.95

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'

_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, z, y'
'y+1/4, -z, x+1/4'
'y+1/4, x+1/4, -z'
'x+1/4, -z, y+1/4'
'-z, y+1/4, x+1/4'
'z+1/4, x+1/4, -y'
'y+1/4, z+1/4, -x'
'z+1/4, y+1/4, -x'
'-z+1/4, x, -y+1/4'
'x+1/4, z+1/4, -y'
'y, -z+1/4, -x+1/4'
'x, -z+1/4, -y+1/4'
'-z+1/4, y, -x+1/4'
'x+1/4, -y, z+1/4'
'y+1/4, -x, z+1/4'
'x, -y+1/4, -z+1/4'
'y, -x+1/4, -z+1/4'
'-y, -z, -x'
'-x+1/4, -y+1/4, z'
'-y, -x, -z'
'-z, -x, -y'
'-z, -y, -x'
'z, -x+1/4, -y+1/4'
'x, y+1/2, z+1/2'
'x, z+1/2, y+1/2'
'y+1/4, -z+1/2, x+3/4'
'y+1/4, x+3/4, -z+1/2'
'x+1/4, -z+1/2, y+3/4'
'-z, y+3/4, x+3/4'
'z+1/4, x+3/4, -y+1/2'
'y+1/4, z+3/4, -x+1/2'
'z+1/4, y+3/4, -x+1/2'
'-z+1/4, x+1/2, -y+3/4'
'x+1/4, z+3/4, -y+1/2'
'y, -z+3/4, -x+3/4'
'x, -z+3/4, -y+3/4'
'-z+1/4, y+1/2, -x+3/4'
'x+1/4, -y+1/2, z+3/4'
'y+1/4, -x+1/2, z+3/4'
'x, -y+3/4, -z+3/4'
'y, -x+3/4, -z+3/4'
'-y, -z+1/2, -x+1/2'
'-x+1/4, -y+3/4, z+1/2'
'-y, -x+1/2, -z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, -y+1/2, -x+1/2'
'z, -x+3/4, -y+3/4'
'x+1/2, y, z+1/2'
'x+1/2, z, y+1/2'
'y+3/4, -z, x+3/4'
'y+3/4, x+1/4, -z+1/2'
'x+3/4, -z, y+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+3/4, x+1/4, -y+1/2'
'y+3/4, z+1/4, -x+1/2'
'z+3/4, y+1/4, -x+1/2'
'-z+3/4, x, -y+3/4'
'x+3/4, z+1/4, -y+1/2'
'y+1/2, -z+1/4, -x+3/4'
'x+1/2, -z+1/4, -y+3/4'
'-z+3/4, y, -x+3/4'
'x+3/4, -y, z+3/4'
'y+3/4, -x, z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'y+1/2, -x+1/4, -z+3/4'
'-y+1/2, -z, -x+1/2'
'-x+3/4, -y+1/4, z+1/2'
'-y+1/2, -x, -z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -y, -x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'x+1/2, y+1/2, z'
'x+1/2, z+1/2, y'
'y+3/4, -z+1/2, x+1/4'
'y+3/4, x+3/4, -z'
'x+3/4, -z+1/2, y+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+3/4, x+3/4, -y'
'y+3/4, z+3/4, -x'
'z+3/4, y+3/4, -x'
'-z+3/4, x+1/2, -y+1/4'
'x+3/4, z+3/4, -y'
'y+1/2, -z+3/4, -x+1/4'
'x+1/2, -z+3/4, -y+1/4'
'-z+3/4, y+1/2, -x+1/4'
'x+3/4, -y+1/2, z+1/4'
'y+3/4, -x+1/2, z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'y+1/2, -x+3/4, -z+1/4'
'-y+1/2, -z+1/2, -x'
'-x+3/4, -y+3/4, z'
'-y+1/2, -x+1/2, -z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -y+1/2, -x'
'z+1/2, -x+3/4, -y+1/4'
'-x, -y, -z'
'-x, -z, -y'
'-y-1/4, z, -x-1/4'
'-y-1/4, -x-1/4, z'
'-x-1/4, z, -y-1/4'
'z, -y-1/4, -x-1/4'
'-z-1/4, -x-1/4, y'
'-y-1/4, -z-1/4, x'
'-z-1/4, -y-1/4, x'
'z-1/4, -x, y-1/4'
'-x-1/4, -z-1/4, y'
'-y, z-1/4, x-1/4'
'-x, z-1/4, y-1/4'
'z-1/4, -y, x-1/4'
'-x-1/4, y, -z-1/4'
'-y-1/4, x, -z-1/4'
'-x, y-1/4, z-1/4'
'-y, x-1/4, z-1/4'
'y, z, x'
'x-1/4, y-1/4, -z'
'y, x, z'
'z, x, y'
'z, y, x'
'-z, x-1/4, y-1/4'
'-x, -y+1/2, -z+1/2'
'-x, -z+1/2, -y+1/2'
'-y-1/4, z+1/2, -x+1/4'
'-y-1/4, -x+1/4, z+1/2'
'-x-1/4, z+1/2, -y+1/4'
'z, -y+1/4, -x+1/4'
'-z-1/4, -x+1/4, y+1/2'
'-y-1/4, -z+1/4, x+1/2'
'-z-1/4, -y+1/4, x+1/2'
'z-1/4, -x+1/2, y+1/4'
'-x-1/4, -z+1/4, y+1/2'
'-y, z+1/4, x+1/4'
'-x, z+1/4, y+1/4'
'z-1/4, -y+1/2, x+1/4'
'-x-1/4, y+1/2, -z+1/4'
'-y-1/4, x+1/2, -z+1/4'
'-x, y+1/4, z+1/4'
'-y, x+1/4, z+1/4'
'y, z+1/2, x+1/2'
'x-1/4, y+1/4, -z+1/2'
'y, x+1/2, z+1/2'
'z, x+1/2, y+1/2'
'z, y+1/2, x+1/2'
'-z, x+1/4, y+1/4'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -z, -y+1/2'
'-y+1/4, z, -x+1/4'
'-y+1/4, -x-1/4, z+1/2'
'-x+1/4, z, -y+1/4'
'z+1/2, -y-1/4, -x+1/4'
'-z+1/4, -x-1/4, y+1/2'
'-y+1/4, -z-1/4, x+1/2'
'-z+1/4, -y-1/4, x+1/2'
'z+1/4, -x, y+1/4'
'-x+1/4, -z-1/4, y+1/2'
'-y+1/2, z-1/4, x+1/4'
'-x+1/2, z-1/4, y+1/4'
'z+1/4, -y, x+1/4'
'-x+1/4, y, -z+1/4'
'-y+1/4, x, -z+1/4'
'-x+1/2, y-1/4, z+1/4'
'-y+1/2, x-1/4, z+1/4'
'y+1/2, z, x+1/2'
'x+1/4, y-1/4, -z+1/2'
'y+1/2, x, z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, y, x+1/2'
'-z+1/2, x-1/4, y+1/4'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -z+1/2, -y'
'-y+1/4, z+1/2, -x-1/4'
'-y+1/4, -x+1/4, z'
'-x+1/4, z+1/2, -y-1/4'
'z+1/2, -y+1/4, -x-1/4'
'-z+1/4, -x+1/4, y'
'-y+1/4, -z+1/4, x'
'-z+1/4, -y+1/4, x'
'z+1/4, -x+1/2, y-1/4'
'-x+1/4, -z+1/4, y'
'-y+1/2, z+1/4, x-1/4'
'-x+1/2, z+1/4, y-1/4'
'z+1/4, -y+1/2, x-1/4'
'-x+1/4, y+1/2, -z-1/4'
'-y+1/4, x+1/2, -z-1/4'
'-x+1/2, y+1/4, z-1/4'
'-y+1/2, x+1/4, z-1/4'
'y+1/2, z+1/2, x'
'x+1/4, y+1/4, -z'
'y+1/2, x+1/2, z'
'z+1/2, x+1/2, y'
'z+1/2, y+1/2, x'
'-z+1/2, x+1/4, y-1/4'

_cell_length_a                   35.286(9)
_cell_length_b                   35.286(9)
_cell_length_c                   35.286(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     43936(34)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    591
_cell_measurement_theta_min      6.52
_cell_measurement_theta_max      56.36

_exptl_crystal_description       octahedron
_exptl_crystal_colour            no-color
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             13821
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    11.073
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5698
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_reflns_number            10188
_diffrn_reflns_av_unetI/netI     0.1032
_diffrn_reflns_av_R_equivalents  0.2229
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         6.518
_diffrn_reflns_theta_max         58.493
_diffrn_reflns_theta_full        58.493
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1502
_reflns_number_gt                946
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0997P)²] 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         1502
_refine_ls_number_parameters     68
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0636
_refine_ls_wR_factor_ref         0.1722
_refine_ls_wR_factor_gt          0.1520
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.002
_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 0.7164(4) 0.5336(4) 0.6337(6) 0.041(5) Uani 1 2 d S T P . .
C2 C 0.7010(4) 0.5490(4) 0.5976(6) 0.046(5) Uani 1 2 d S T P . .
C3 C 0.6685(4) 0.5330(5) 0.5815(4) 0.046(5) Uani 1 2 d S T P . .
H1 H 0.657481 0.511479 0.592517 0.055 Uiso 1 2 calc R U P . .
Hf1 Hf 0.77234(3) 0.54687(2) 0.70313(2) 0.0374(4) Uani 1 2 d S T P . .
O1 O 0.7457(2) 0.5500(2) 0.6466(2) 0.037(2) Uani 1 1 d . . . . .
O2 O 0.7178(5) 0.5322(5) 0.7178(5) 0.062(8) Uani 1 6 d S T P . .
O3 O 0.7629(3) 0.4871(3) 0.6891(5) 0.068(5) Uani 1 2 d S T P . .
O4 O 0.8181(3) 0.5380(4) 0.6595(3) 0.072(3) Uani 1 1 d . . . . .
Se1 Se 0.8533(5) 0.5726(4) 0.6774(4) 0.077(4) Uani 0.18 2 d DS T P A 1
O5 O 0.852(7) 0.6067(6) 0.6433(6) 0.10(7) Uiso 0.09 2 d DS . P A 1
O6 O 0.884(9) 0.545(5) 0.705(5) 0.16(13) Uiso 0.09 2 d DS . P A 1
Se2 Se 0.8277(9) 0.4941(10) 0.6434(9) 0.034(7) Uiso 0.04 1 d . . 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
C1 O1 1.269(12) 172_665 ?
C1 O1 1.269(12) . ?
C1 C2 1.48(3) . ?
C2 C3 1.398(13) . ?
C2 C3 1.398(13) 147_656 ?
C3 H1 0.9400 . ?
Hf1 O2 2.059(8) . ?
Hf1 O3 2.173(13) 71_666 ?
Hf1 O3 2.193(10) . ?
Hf1 O3 2.193(10) 176_665 ?
Hf1 O1 2.207(8) 13_566 ?
Hf1 O1 2.207(8) . ?
Hf1 O4 2.253(10) . ?
Hf1 O4 2.253(10) 13_566 ?
Hf1 Se1 3.132(16) . ?
Hf1 Hf1 3.4535(18) 172_665 ?
Hf1 Hf1 3.4535(18) 176_665 ?
Hf1 Hf1 3.5268(18) 28_546 ?
O4 Se2 1.69(4) . ?
O4 Se1 1.853(17) . ?
Se1 O5 1.70(2) . ?
Se1 O6 1.77(10) . ?

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 C1 O1 127.6(17) 172_665 . ?
O1 C1 C2 116.1(9) 172_665 . ?
O1 C1 C2 116.1(9) . . ?
C3 C2 C3 119.5(18) . 147_656 ?
C3 C2 C1 120.1(9) . . ?
C3 C2 C1 120.1(9) 147_656 . ?
C2 C3 C2 120.5(18) 175_665 . ?
C2 C3 H1 119.8 175_665 . ?
C2 C3 H1 119.8 . . ?
O2 Hf1 O3 108.0(10) . 71_666 ?
O2 Hf1 O3 71.0(5) . . ?
O3 Hf1 O3 71.9(5) 71_666 . ?
O2 Hf1 O3 71.0(5) . 176_665 ?
O3 Hf1 O3 71.9(5) 71_666 176_665 ?
O3 Hf1 O3 114.4(9) . 176_665 ?
O2 Hf1 O1 80.9(7) . 13_566 ?
O3 Hf1 O1 142.4(2) 71_666 13_566 ?
O3 Hf1 O1 142.5(4) . 13_566 ?
O3 Hf1 O1 77.2(5) 176_665 13_566 ?
O2 Hf1 O1 80.9(7) . . ?
O3 Hf1 O1 142.4(2) 71_666 . ?
O3 Hf1 O1 77.2(5) . . ?
O3 Hf1 O1 142.5(4) 176_665 . ?
O1 Hf1 O1 74.3(4) 13_566 . ?
O2 Hf1 O4 143.8(4) . . ?
O3 Hf1 O4 81.4(5) 71_666 . ?
O3 Hf1 O4 79.6(5) . . ?
O3 Hf1 O4 142.9(4) 176_665 . ?
O1 Hf1 O4 113.4(4) 13_566 . ?
O1 Hf1 O4 72.2(4) . . ?
O2 Hf1 O4 143.8(4) . 13_566 ?
O3 Hf1 O4 81.4(5) 71_666 13_566 ?
O3 Hf1 O4 142.9(4) . 13_566 ?
O3 Hf1 O4 79.6(5) 176_665 13_566 ?
O1 Hf1 O4 72.2(4) 13_566 13_566 ?
O1 Hf1 O4 113.4(4) . 13_566 ?
O4 Hf1 O4 71.1(7) . 13_566 ?
O2 Hf1 Se1 176.6(10) . . ?
O3 Hf1 Se1 75.4(6) 71_666 . ?
O3 Hf1 Se1 110.6(4) . . ?
O3 Hf1 Se1 110.6(4) 176_665 . ?
O1 Hf1 Se1 96.4(4) 13_566 . ?
O1 Hf1 Se1 96.4(4) . . ?
O4 Hf1 Se1 35.8(3) . . ?
O4 Hf1 Se1 35.8(3) 13_566 . ?
O2 Hf1 Hf1 33.0(3) . 172_665 ?
O3 Hf1 Hf1 93.1(4) 71_666 172_665 ?
O3 Hf1 Hf1 38.1(3) . 172_665 ?
O3 Hf1 Hf1 93.1(4) 176_665 172_665 ?
O1 Hf1 Hf1 109.7(2) 13_566 172_665 ?
O1 Hf1 Hf1 74.6(2) . 172_665 ?
O4 Hf1 Hf1 114.1(3) . 172_665 ?
O4 Hf1 Hf1 171.9(3) 13_566 172_665 ?
Se1 Hf1 Hf1 148.21(11) . 172_665 ?
O2 Hf1 Hf1 33.0(3) . 176_665 ?
O3 Hf1 Hf1 93.1(4) 71_666 176_665 ?
O3 Hf1 Hf1 93.1(4) . 176_665 ?
O3 Hf1 Hf1 38.1(3) 176_665 176_665 ?
O1 Hf1 Hf1 74.6(2) 13_566 176_665 ?
O1 Hf1 Hf1 109.7(2) . 176_665 ?
O4 Hf1 Hf1 171.9(3) . 176_665 ?
O4 Hf1 Hf1 114.1(3) 13_566 176_665 ?
Se1 Hf1 Hf1 148.21(11) . 176_665 ?
Hf1 Hf1 Hf1 60.0 172_665 176_665 ?
O2 Hf1 Hf1 86.1(8) . 28_546 ?
O3 Hf1 Hf1 36.3(3) 71_666 28_546 ?
O3 Hf1 Hf1 90.8(4) . 28_546 ?
O3 Hf1 Hf1 35.9(4) 176_665 28_546 ?
O1 Hf1 Hf1 111.9(2) 13_566 28_546 ?
O1 Hf1 Hf1 164.6(2) . 28_546 ?
O4 Hf1 Hf1 115.6(3) . 28_546 ?
O4 Hf1 Hf1 82.1(3) 13_566 28_546 ?
Se1 Hf1 Hf1 96.9(3) . 28_546 ?
Hf1 Hf1 Hf1 90.0 172_665 28_546 ?
Hf1 Hf1 Hf1 60.685(16) 176_665 28_546 ?
C1 O1 Hf1 130.6(10) . . ?
Hf1 O2 Hf1 114.0(7) . 172_665 ?
Hf1 O2 Hf1 114.0(7) . 176_665 ?
Hf1 O2 Hf1 114.0(7) 172_665 176_665 ?
Hf1 O3 Hf1 107.7(5) 32_546 . ?
Hf1 O3 Hf1 107.7(5) 32_546 172_665 ?
Hf1 O3 Hf1 103.9(6) . 172_665 ?
Se2 O4 Hf1 120.2(13) . . ?
Se1 O4 Hf1 99.0(7) . . ?
O5 Se1 O6 144(10) . . ?
O5 Se1 O4 102(6) . 13_566 ?
O6 Se1 O4 103(9) . 13_566 ?
O5 Se1 O4 102(6) . . ?
O6 Se1 O4 103(9) . . ?
O4 Se1 O4 90.0(10) 13_566 . ?
O5 Se1 Hf1 112(9) . . ?
O6 Se1 Hf1 104(10) . . ?
O4 Se1 Hf1 45.3(5) 13_566 . ?
O4 Se1 Hf1 45.3(5) . . ?

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
O1 C1 C2 C3 5(3) 172_665 . . . ?
O1 C1 C2 C3 -179.2(18) . . . . ?
O1 C1 C2 C3 179.2(18) 172_665 . . 147_656 ?
O1 C1 C2 C3 -5(3) . . . 147_656 ?
C3 C2 C3 C2 1(4) 147_656 . . 175_665 ?
C1 C2 C3 C2 175.5(14) . . . 175_665 ?
O1 C1 O1 Hf1 -19(3) 172_665 . . . ?
C2 C1 O1 Hf1 165.7(11) . . . . ?
Hf1 O4 Se1 O5 -110(6) . . . . ?
Hf1 O4 Se1 O6 96(9) . . . . ?
Hf1 O4 Se1 O4 -8.0(10) . . . 13_566 ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.175



####################################################################### 
# 
# 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_Hf-MOF-808-SeO4
_database_code_depnum_ccdc_archive 'CCDC 1843056'
_audit_update_record             
;
2018-06-11 deposited with the CCDC.
2018-08-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_formula_moiety         'C18 H6 Hf6 O34.16 Se1.44'
_chemical_formula_sum            'C18 H6 Hf6 O34.16 Se1.44'
_chemical_formula_weight         1953.43

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_H-M_alt        'F d -3 m'
_space_group_name_Hall           '-F 4vw 2vw 3'

_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, z, y'
'y+1/4, -z, x+1/4'
'y+1/4, x+1/4, -z'
'x+1/4, -z, y+1/4'
'-z, y+1/4, x+1/4'
'z+1/4, x+1/4, -y'
'y+1/4, z+1/4, -x'
'z+1/4, y+1/4, -x'
'-z+1/4, x, -y+1/4'
'x+1/4, z+1/4, -y'
'y, -z+1/4, -x+1/4'
'x, -z+1/4, -y+1/4'
'-z+1/4, y, -x+1/4'
'x+1/4, -y, z+1/4'
'y+1/4, -x, z+1/4'
'x, -y+1/4, -z+1/4'
'y, -x+1/4, -z+1/4'
'-y, -z, -x'
'-x+1/4, -y+1/4, z'
'-y, -x, -z'
'-z, -x, -y'
'-z, -y, -x'
'z, -x+1/4, -y+1/4'
'x, y+1/2, z+1/2'
'x, z+1/2, y+1/2'
'y+1/4, -z+1/2, x+3/4'
'y+1/4, x+3/4, -z+1/2'
'x+1/4, -z+1/2, y+3/4'
'-z, y+3/4, x+3/4'
'z+1/4, x+3/4, -y+1/2'
'y+1/4, z+3/4, -x+1/2'
'z+1/4, y+3/4, -x+1/2'
'-z+1/4, x+1/2, -y+3/4'
'x+1/4, z+3/4, -y+1/2'
'y, -z+3/4, -x+3/4'
'x, -z+3/4, -y+3/4'
'-z+1/4, y+1/2, -x+3/4'
'x+1/4, -y+1/2, z+3/4'
'y+1/4, -x+1/2, z+3/4'
'x, -y+3/4, -z+3/4'
'y, -x+3/4, -z+3/4'
'-y, -z+1/2, -x+1/2'
'-x+1/4, -y+3/4, z+1/2'
'-y, -x+1/2, -z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, -y+1/2, -x+1/2'
'z, -x+3/4, -y+3/4'
'x+1/2, y, z+1/2'
'x+1/2, z, y+1/2'
'y+3/4, -z, x+3/4'
'y+3/4, x+1/4, -z+1/2'
'x+3/4, -z, y+3/4'
'-z+1/2, y+1/4, x+3/4'
'z+3/4, x+1/4, -y+1/2'
'y+3/4, z+1/4, -x+1/2'
'z+3/4, y+1/4, -x+1/2'
'-z+3/4, x, -y+3/4'
'x+3/4, z+1/4, -y+1/2'
'y+1/2, -z+1/4, -x+3/4'
'x+1/2, -z+1/4, -y+3/4'
'-z+3/4, y, -x+3/4'
'x+3/4, -y, z+3/4'
'y+3/4, -x, z+3/4'
'x+1/2, -y+1/4, -z+3/4'
'y+1/2, -x+1/4, -z+3/4'
'-y+1/2, -z, -x+1/2'
'-x+3/4, -y+1/4, z+1/2'
'-y+1/2, -x, -z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, -y, -x+1/2'
'z+1/2, -x+1/4, -y+3/4'
'x+1/2, y+1/2, z'
'x+1/2, z+1/2, y'
'y+3/4, -z+1/2, x+1/4'
'y+3/4, x+3/4, -z'
'x+3/4, -z+1/2, y+1/4'
'-z+1/2, y+3/4, x+1/4'
'z+3/4, x+3/4, -y'
'y+3/4, z+3/4, -x'
'z+3/4, y+3/4, -x'
'-z+3/4, x+1/2, -y+1/4'
'x+3/4, z+3/4, -y'
'y+1/2, -z+3/4, -x+1/4'
'x+1/2, -z+3/4, -y+1/4'
'-z+3/4, y+1/2, -x+1/4'
'x+3/4, -y+1/2, z+1/4'
'y+3/4, -x+1/2, z+1/4'
'x+1/2, -y+3/4, -z+1/4'
'y+1/2, -x+3/4, -z+1/4'
'-y+1/2, -z+1/2, -x'
'-x+3/4, -y+3/4, z'
'-y+1/2, -x+1/2, -z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, -y+1/2, -x'
'z+1/2, -x+3/4, -y+1/4'
'-x, -y, -z'
'-x, -z, -y'
'-y-1/4, z, -x-1/4'
'-y-1/4, -x-1/4, z'
'-x-1/4, z, -y-1/4'
'z, -y-1/4, -x-1/4'
'-z-1/4, -x-1/4, y'
'-y-1/4, -z-1/4, x'
'-z-1/4, -y-1/4, x'
'z-1/4, -x, y-1/4'
'-x-1/4, -z-1/4, y'
'-y, z-1/4, x-1/4'
'-x, z-1/4, y-1/4'
'z-1/4, -y, x-1/4'
'-x-1/4, y, -z-1/4'
'-y-1/4, x, -z-1/4'
'-x, y-1/4, z-1/4'
'-y, x-1/4, z-1/4'
'y, z, x'
'x-1/4, y-1/4, -z'
'y, x, z'
'z, x, y'
'z, y, x'
'-z, x-1/4, y-1/4'
'-x, -y+1/2, -z+1/2'
'-x, -z+1/2, -y+1/2'
'-y-1/4, z+1/2, -x+1/4'
'-y-1/4, -x+1/4, z+1/2'
'-x-1/4, z+1/2, -y+1/4'
'z, -y+1/4, -x+1/4'
'-z-1/4, -x+1/4, y+1/2'
'-y-1/4, -z+1/4, x+1/2'
'-z-1/4, -y+1/4, x+1/2'
'z-1/4, -x+1/2, y+1/4'
'-x-1/4, -z+1/4, y+1/2'
'-y, z+1/4, x+1/4'
'-x, z+1/4, y+1/4'
'z-1/4, -y+1/2, x+1/4'
'-x-1/4, y+1/2, -z+1/4'
'-y-1/4, x+1/2, -z+1/4'
'-x, y+1/4, z+1/4'
'-y, x+1/4, z+1/4'
'y, z+1/2, x+1/2'
'x-1/4, y+1/4, -z+1/2'
'y, x+1/2, z+1/2'
'z, x+1/2, y+1/2'
'z, y+1/2, x+1/2'
'-z, x+1/4, y+1/4'
'-x+1/2, -y, -z+1/2'
'-x+1/2, -z, -y+1/2'
'-y+1/4, z, -x+1/4'
'-y+1/4, -x-1/4, z+1/2'
'-x+1/4, z, -y+1/4'
'z+1/2, -y-1/4, -x+1/4'
'-z+1/4, -x-1/4, y+1/2'
'-y+1/4, -z-1/4, x+1/2'
'-z+1/4, -y-1/4, x+1/2'
'z+1/4, -x, y+1/4'
'-x+1/4, -z-1/4, y+1/2'
'-y+1/2, z-1/4, x+1/4'
'-x+1/2, z-1/4, y+1/4'
'z+1/4, -y, x+1/4'
'-x+1/4, y, -z+1/4'
'-y+1/4, x, -z+1/4'
'-x+1/2, y-1/4, z+1/4'
'-y+1/2, x-1/4, z+1/4'
'y+1/2, z, x+1/2'
'x+1/4, y-1/4, -z+1/2'
'y+1/2, x, z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, y, x+1/2'
'-z+1/2, x-1/4, y+1/4'
'-x+1/2, -y+1/2, -z'
'-x+1/2, -z+1/2, -y'
'-y+1/4, z+1/2, -x-1/4'
'-y+1/4, -x+1/4, z'
'-x+1/4, z+1/2, -y-1/4'
'z+1/2, -y+1/4, -x-1/4'
'-z+1/4, -x+1/4, y'
'-y+1/4, -z+1/4, x'
'-z+1/4, -y+1/4, x'
'z+1/4, -x+1/2, y-1/4'
'-x+1/4, -z+1/4, y'
'-y+1/2, z+1/4, x-1/4'
'-x+1/2, z+1/4, y-1/4'
'z+1/4, -y+1/2, x-1/4'
'-x+1/4, y+1/2, -z-1/4'
'-y+1/4, x+1/2, -z-1/4'
'-x+1/2, y+1/4, z-1/4'
'-y+1/2, x+1/4, z-1/4'
'y+1/2, z+1/2, x'
'x+1/4, y+1/4, -z'
'y+1/2, x+1/2, z'
'z+1/2, x+1/2, y'
'z+1/2, y+1/2, x'
'-z+1/2, x+1/4, y-1/4'

_cell_length_a                   35.0872(11)
_cell_length_b                   35.0872(11)
_cell_length_c                   35.0872(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     43196(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3323
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      58.28

_exptl_crystal_description       octahedron
_exptl_crystal_colour            no-color
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             13892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    11.228
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_process_details   '(SADABS-2014/5; Krause et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_reflns_number            11057
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         58.809
_diffrn_reflns_theta_full        58.809
_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             1515
_reflns_number_gt                1313
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0761P)²+138.8027P] 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         1515
_refine_ls_number_parameters     68
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1134
_refine_ls_wR_factor_gt          0.1110
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.003
_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 0.53147(17) 0.53147(17) 0.6176(2) 0.027(2) Uani 1 2 d S T P . .
C2 C 0.54644(18) 0.54644(18) 0.6552(3) 0.028(2) Uani 1 2 d S T P . .
C3 C 0.5304(3) 0.57823(18) 0.67177(18) 0.030(2) Uani 1 2 d S T P . .
H1 H 0.507879 0.588872 0.661127 0.036 Uiso 1 2 calc R U P . .
Hf1 Hf 0.47761(2) 0.54700(2) 0.54700(2) 0.0219(2) Uani 1 2 d S T P . .
O1 O 0.50329(11) 0.54871(11) 0.60372(10) 0.0226(9) Uani 1 1 d . . . . .
O2 O 0.5338(3) 0.5338(3) 0.5338(3) 0.059(5) Uani 1 6 d S T P . .
O3 O 0.4406(3) 0.51311(13) 0.51311(13) 0.055(2) Uani 1 2 d S T P . .
O4 O 0.43018(17) 0.58899(18) 0.5376(2) 0.078(2) Uani 1 1 d . . . . .
Se1 Se 0.3971(2) 0.57105(17) 0.57105(17) 0.065(2) Uani 0.18 2 d DS T P . 1
O5 O 0.3803(16) 0.6011(9) 0.6011(9) 0.089(18) Uiso 0.18 2 d DS . P . 1
O6 O 0.3641(15) 0.5474(10) 0.5474(10) 0.083(17) Uiso 0.18 2 d DS . P . 1
Se2 Se 0.4138(7) 0.6021(7) 0.4949(8) 0.046(7) Uiso 0.03 1 d . . P . -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
C1 O1 1.257(5) . ?
C1 O1 1.257(5) 117 ?
C1 C2 1.513(12) . ?
C2 C3 1.379(6) . ?
C2 C3 1.379(6) 10_656 ?
C3 H1 0.9500 . ?
Hf1 O2 2.078(5) . ?
Hf1 O3 2.125(7) . ?
Hf1 O3 2.178(4) 19_666 ?
Hf1 O3 2.178(4) 21_666 ?
Hf1 O1 2.185(4) . ?
Hf1 O1 2.185(4) 2 ?
Hf1 O4 2.247(6) . ?
Hf1 O4 2.247(6) 2 ?
Hf1 Se1 3.067(7) . ?
Hf1 Hf1 3.4432(7) 115 ?
Hf1 Hf1 3.4432(7) 117 ?
Hf1 Hf1 3.5168(7) 21_666 ?
O4 Se2 1.67(3) . ?
O4 Se1 1.767(8) . ?
Se1 O5 1.60(4) . ?
Se1 O6 1.65(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
O1 C1 O1 127.4(8) . 117 ?
O1 C1 C2 116.3(4) . . ?
O1 C1 C2 116.3(4) 117 . ?
C3 C2 C3 118.8(9) . 10_656 ?
C3 C2 C1 120.5(5) . . ?
C3 C2 C1 120.5(5) 10_656 . ?
C2 C3 C2 121.1(9) . 12_566 ?
C2 C3 H1 119.4 . . ?
C2 C3 H1 119.4 12_566 . ?
O2 Hf1 O3 109.3(5) . . ?
O2 Hf1 O3 71.8(3) . 19_666 ?
O3 Hf1 O3 70.2(2) . 19_666 ?
O2 Hf1 O3 71.8(3) . 21_666 ?
O3 Hf1 O3 70.2(2) . 21_666 ?
O3 Hf1 O3 111.4(4) 19_666 21_666 ?
O2 Hf1 O1 79.5(4) . . ?
O3 Hf1 O1 140.99(11) . . ?
O3 Hf1 O1 77.5(2) 19_666 . ?
O3 Hf1 O1 144.56(19) 21_666 . ?
O2 Hf1 O1 79.5(4) . 2 ?
O3 Hf1 O1 140.99(11) . 2 ?
O3 Hf1 O1 144.56(19) 19_666 2 ?
O3 Hf1 O1 77.5(2) 21_666 2 ?
O1 Hf1 O1 77.3(2) . 2 ?
O2 Hf1 O4 144.70(19) . . ?
O3 Hf1 O4 80.3(2) . . ?
O3 Hf1 O4 140.8(2) 19_666 . ?
O3 Hf1 O4 80.6(3) 21_666 . ?
O1 Hf1 O4 114.9(2) . . ?
O1 Hf1 O4 73.28(19) 2 . ?
O2 Hf1 O4 144.70(19) . 2 ?
O3 Hf1 O4 80.3(2) . 2 ?
O3 Hf1 O4 80.6(3) 19_666 2 ?
O3 Hf1 O4 140.8(2) 21_666 2 ?
O1 Hf1 O4 73.28(19) . 2 ?
O1 Hf1 O4 114.9(2) 2 2 ?
O4 Hf1 O4 69.2(4) . 2 ?
O2 Hf1 Se1 175.5(5) . . ?
O3 Hf1 Se1 75.2(3) . . ?
O3 Hf1 Se1 110.44(18) 19_666 . ?
O3 Hf1 Se1 110.44(18) 21_666 . ?
O1 Hf1 Se1 96.99(16) . . ?
O1 Hf1 Se1 96.98(16) 2 . ?
O4 Hf1 Se1 34.71(17) . . ?
O4 Hf1 Se1 34.70(17) 2 . ?
O2 Hf1 Hf1 34.0(2) . 115 ?
O3 Hf1 Hf1 92.1(2) . 115 ?
O3 Hf1 Hf1 92.0(2) 19_666 115 ?
O3 Hf1 Hf1 37.77(15) 21_666 115 ?
O1 Hf1 Hf1 110.63(11) . 115 ?
O1 Hf1 Hf1 74.21(10) 2 115 ?
O4 Hf1 Hf1 114.80(18) . 115 ?
O4 Hf1 Hf1 170.85(18) 2 115 ?
Se1 Hf1 Hf1 147.77(5) . 115 ?
O2 Hf1 Hf1 34.0(2) . 117 ?
O3 Hf1 Hf1 92.1(2) . 117 ?
O3 Hf1 Hf1 37.77(15) 19_666 117 ?
O3 Hf1 Hf1 92.0(2) 21_666 117 ?
O1 Hf1 Hf1 74.21(10) . 117 ?
O1 Hf1 Hf1 110.64(11) 2 117 ?
O4 Hf1 Hf1 170.85(18) . 117 ?
O4 Hf1 Hf1 114.81(18) 2 117 ?
Se1 Hf1 Hf1 147.77(5) . 117 ?
Hf1 Hf1 Hf1 60.0 115 117 ?
O2 Hf1 Hf1 88.2(4) . 21_666 ?
O3 Hf1 Hf1 35.68(13) . 21_666 ?
O3 Hf1 Hf1 89.2(2) 19_666 21_666 ?
O3 Hf1 Hf1 34.68(18) 21_666 21_666 ?
O1 Hf1 Hf1 164.14(10) . 21_666 ?
O1 Hf1 Hf1 110.52(10) 2 21_666 ?
O4 Hf1 Hf1 80.86(18) . 21_666 ?
O4 Hf1 Hf1 113.39(16) 2 21_666 ?
Se1 Hf1 Hf1 95.71(14) . 21_666 ?
Hf1 Hf1 Hf1 60.689(8) 115 21_666 ?
Hf1 Hf1 Hf1 89.998(1) 117 21_666 ?
C1 O1 Hf1 131.6(4) . . ?
Hf1 O2 Hf1 111.9(4) 117 115 ?
Hf1 O2 Hf1 111.9(4) 117 . ?
Hf1 O2 Hf1 111.9(4) 115 . ?
Hf1 O3 Hf1 109.6(3) . 19_666 ?
Hf1 O3 Hf1 109.6(3) . 21_666 ?
Hf1 O3 Hf1 104.5(3) 19_666 21_666 ?
Se2 O4 Hf1 124.6(10) . . ?
Se1 O4 Hf1 98.9(4) . . ?
O5 Se1 O6 114(3) . . ?
O5 Se1 O4 116.4(13) . 2 ?
O6 Se1 O4 107.8(13) . 2 ?
O5 Se1 O4 116.4(13) . . ?
O6 Se1 O4 107.8(13) . . ?
O4 Se1 O4 92.4(5) 2 . ?
O5 Se1 Hf1 134(2) . . ?
O6 Se1 Hf1 112(2) . . ?
O4 Se1 Hf1 46.4(3) 2 . ?
O4 Se1 Hf1 46.4(3) . . ?

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
O1 C1 C2 C3 -2.5(13) . . . . ?
O1 C1 C2 C3 177.3(8) 117 . . . ?
O1 C1 C2 C3 -177.3(8) . . . 10_656 ?
O1 C1 C2 C3 2.5(13) 117 . . 10_656 ?
C3 C2 C3 C2 2.5(19) 10_656 . . 12_566 ?
C1 C2 C3 C2 -172.3(6) . . . 12_566 ?
O1 C1 O1 Hf1 -13.3(14) 117 . . . ?
C2 C1 O1 Hf1 166.4(5) . . . . ?
Hf1 O4 Se1 O5 127.4(19) . . . . ?
Hf1 O4 Se1 O6 -103.4(16) . . . . ?
Hf1 O4 Se1 O4 6.3(5) . . . 2 ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.144



