#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/75/4507520.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4507520
loop_
_publ_author_name
'Bon, Volodymyr'
'Senkovska, Irena'
'Baburin, Igor A.'
'Kaskel, Stefan'
_publ_section_title
;
 Zr- and Hf-Based Metal--Organic Frameworks: Tracking Down the
 Polymorphism
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1231
_journal_paper_doi               10.1021/cg301691d
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C26.4 H8.8 Hf6.09 O32.8 S4.4'
_chemical_formula_weight         2079.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            60
_cell_length_a                   53.510(6)
_cell_length_b                   53.510(6)
_cell_length_c                   53.510(6)
_cell_measurement_reflns_used    675
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.78
_cell_volume                     153216(3)
_computing_cell_refinement       'mosflm 1.0.5'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        scala
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0815
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       1
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28050
_diffrn_reflns_theta_full        34.13
_diffrn_reflns_theta_max         34.13
_diffrn_reflns_theta_min         3.22
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    11.058
_exptl_absorpt_correction_T_max  0.7326
_exptl_absorpt_correction_T_min  0.7326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scala
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             56310
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.480
_refine_diff_density_min         -2.739
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         14690
_refine_ls_number_restraints     29
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1185P)²+2798.6831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.1891
_reflns_number_gt                13454
_reflns_number_total             14690
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301691d_si_001.cif
_cod_data_source_block           DUT-68(Hf)
_cod_original_cell_volume        153216(31)
_cod_original_sg_symbol_H-M      Im-3m
_cod_original_formula_sum        'C26.40 H8.80 Hf6.09 O32.80 S4.40'
_cod_database_code               4507520
loop_
_symmetry_equiv_pos_as_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+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+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, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+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, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-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+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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, -z+1/2, y+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-x+1/2, z+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, -y+1/2, -x+1/2'
'z+1/2, y+1/2, x+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Hf1 Hf 0.362251(6) 0.408681(6) 0.212352(6) 0.01840(11) Uani 1 1 d .
Hf2 Hf 0.345738(5) 0.345738(5) 0.216029(8) 0.01472(12) Uani 1 2 d S
Hf3 Hf 0.332899(6) 0.379548(7) 0.161306(6) 0.02311(11) Uani 1 1 d .
Hf4 Hf 0.395645(5) 0.395645(5) 0.157375(8) 0.01135(12) Uani 1 2 d S
Hf5 Hf 0.2500 0.467080(6) 0.032920(6) 0.02039(13) Uani 1 2 d S
Hf6 Hf 0.295928(11) 0.5000 0.0000 0.01247(14) Uani 1 4 d S
S1 S 0.32048(5) 0.43464(7) 0.08587(5) 0.0493(8) Uani 1 1 d .
S2 S 0.2500 0.33728(5) 0.16272(5) 0.0456(10) Uani 1 2 d S
S3 S 0.29078(6) 0.36910(7) 0.29078(6) 0.0381(8) Uani 1 2 d S
S4 S 0.38323(8) 0.5000 0.19164(7) 0.0426(10) Uani 1 2 d S
O1 O 0.37890(11) 0.41453(11) 0.12495(11) 0.0222(12) Uani 1 1 d .
O2 O 0.33767(12) 0.40661(16) 0.12907(14) 0.0411(19) Uani 1 1 d .
O3 O 0.28767(12) 0.45756(15) 0.04928(14) 0.0390(18) Uani 1 1 d .
O4 O 0.31736(11) 0.47568(11) 0.02551(10) 0.0223(12) Uani 1 1 d .
O5 O 0.29809(12) 0.35932(16) 0.17285(14) 0.045(2) Uani 1 1 d .
O6 O 0.30555(11) 0.33966(13) 0.20940(12) 0.0304(14) Uani 1 1 d .
O7 O 0.32723(11) 0.36239(11) 0.24908(11) 0.0239(12) Uani 1 1 d .
O8 O 0.33957(14) 0.40268(13) 0.24763(13) 0.0405(18) Uani 1 1 d .
O9 O 0.37669(14) 0.44517(11) 0.19640(13) 0.0363(17) Uani 1 1 d .
O10 O 0.40065(11) 0.43537(10) 0.16283(11) 0.0217(12) Uani 1 1 d .
O11 O 0.36179(10) 0.40159(11) 0.17464(11) 0.0210(11) Uani 1 1 d .
O12 O 0.33059(12) 0.38352(12) 0.20257(12) 0.0279(13) Uani 1 1 d .
O13 O 0.37266(10) 0.37266(10) 0.22152(16) 0.0228(17) Uani 1 2 d S
O14 O 0.40125(12) 0.40125(12) 0.20049(17) 0.0258(18) Uani 1 2 d S
O15 O 0.34743(12) 0.34743(12) 0.17759(15) 0.0247(17) Uani 1 2 d S
O16 O 0.36804(11) 0.36804(11) 0.14151(17) 0.0266(18) Uani 1 2 d S
O17 O 0.38193(16) 0.42671(16) 0.24252(14) 0.049(2) Uani 1 1 d .
O18 O 0.33148(17) 0.43515(16) 0.2107(2) 0.066(3) Uani 1 1 d .
O19 O 0.31772(16) 0.36148(19) 0.12840(14) 0.056(2) Uani 1 1 d D
O20 O 0.25308(15) 0.42688(15) 0.0312(2) 0.058(3) Uani 1 1 d D
O21 O 0.26971(13) 0.5000 0.02806(13) 0.0143(14) Uani 1 2 d S
O22 O 0.27532(15) 0.46223(14) 0.0000 0.0208(16) Uani 1 2 d S
C1 C 0.35630(18) 0.41676(19) 0.11829(17) 0.031(2) Uani 1 1 d .
C2 C 0.35080(18) 0.4318(2) 0.09593(19) 0.039(2) Uani 1 1 d U
C3 C 0.3667(2) 0.4456(3) 0.0815(2) 0.060(4) Uani 1 1 d .
H3A H 0.3838 0.4465 0.0842 0.072 Uiso 1 1 calc R
C4 C 0.3540(2) 0.4583(3) 0.0621(3) 0.064(4) Uani 1 1 d .
H4A H 0.3619 0.4689 0.0508 0.077 Uiso 1 1 calc R
C5 C 0.32896(18) 0.4533(2) 0.06170(19) 0.036(2) Uani 1 1 d U
C6 C 0.30990(17) 0.46336(19) 0.04370(16) 0.0299(19) Uani 1 1 d .
C7 C 0.29291(18) 0.3441(2) 0.19022(19) 0.035(2) Uani 1 1 d .
C8 C 0.26965(17) 0.3294(2) 0.18744(19) 0.034(2) Uani 1 1 d .
C9 C 0.26113(19) 0.3093(2) 0.1999(2) 0.041(3) Uani 1 1 d .
H9A H 0.2695 0.3022 0.2135 0.050 Uiso 1 1 calc R
C10 C 0.32727(17) 0.38425(17) 0.25673(17) 0.0288(19) Uani 1 1 d .
C11 C 0.3107(2) 0.3908(2) 0.2783(2) 0.045(3) Uani 1 1 d .
C12 C 0.3080(3) 0.4132(2) 0.2895(3) 0.074(5) Uani 1 1 d .
H12A H 0.3175 0.4272 0.2854 0.088 Uiso 1 1 calc R
C13 C 0.39050(18) 0.45043(16) 0.17809(17) 0.0283(18) Uani 1 1 d .
C14 C 0.3949(2) 0.47709(17) 0.1726(2) 0.043(3) Uani 1 1 d .
C15 C 0.4070(3) 0.4870(2) 0.1525(3) 0.073(5) Uani 1 1 d U
H15A H 0.4145 0.4774 0.1400 0.087 Uiso 1 1 calc R
S5 S 0.3076(3) 0.3845(3) 0.0582(2) 0.056(3) Uani 0.25 1 d PD
O24 O 0.2905(9) 0.4140(6) 0.0136(6) 0.077(11) Uani 0.25 1 d PD
O23 O 0.3450(6) 0.3632(5) 0.0946(5) 0.077(11) Uani 0.25 1 d PD
C19 C 0.2730(8) 0.4137(6) 0.0317(8) 0.037(7) Uani 0.25 1 d PD
C18 C 0.2788(8) 0.4003(7) 0.0560(8) 0.037(7) Uani 0.25 1 d PD
C16 C 0.3248(6) 0.3667(3) 0.1063(4) 0.062(12) Uani 0.25 1 d PD
C17 C 0.3035(10) 0.3773(9) 0.0907(8) 0.062(12) Uani 0.25 1 d PD
O25 O 0.30453(16) 0.40791(18) 0.1644(2) 0.066(3) Uani 1 1 d .
C20 C 0.2786(10) 0.3870(8) 0.0964(11) 0.065(12) Uani 0.25 1 d PD
H20A H 0.2720 0.3852 0.1124 0.078 Uiso 0.25 1 calc PR
C21 C 0.2658(11) 0.3981(8) 0.0793(11) 0.065(12) Uani 0.25 1 d PD
H21A H 0.2497 0.4040 0.0818 0.078 Uiso 0.25 1 calc PR
Hf7 Hf 0.5000 0.5000 0.3368(2) 0.017(2) Uani 0.07 8 d SP
Hf8 Hf 0.5000 0.5000 0.4283(3) 0.042(4) Uani 0.07 8 d SP
Hf9 Hf 0.4859(3) 0.4564(3) 0.3828(2) 0.053(3) Uani 0.04 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1740 0.1930 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -1.6680 8.8820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O11 Hf1 O13 93.7(3) . .
O11 Hf1 O17 145.6(3) . .
O13 Hf1 O17 96.2(3) . .
O11 Hf1 O18 94.1(4) . .
O13 Hf1 O18 145.3(3) . .
O17 Hf1 O18 96.2(4) . .
O11 Hf1 O14 72.4(3) . .
O13 Hf1 O14 69.3(3) . .
O17 Hf1 O14 80.5(3) . .
O18 Hf1 O14 144.9(3) . .
O11 Hf1 O12 69.4(2) . .
O13 Hf1 O12 72.3(3) . .
O17 Hf1 O12 144.9(3) . .
O18 Hf1 O12 78.9(3) . .
O14 Hf1 O12 122.7(3) . .
O11 Hf1 O8 141.8(2) . .
O13 Hf1 O8 79.3(3) . .
O17 Hf1 O8 72.6(3) . .
O18 Hf1 O8 73.8(3) . .
O14 Hf1 O8 135.8(3) . .
O12 Hf1 O8 72.7(3) . .
O11 Hf1 O9 78.1(2) . .
O13 Hf1 O9 143.3(3) . .
O17 Hf1 O9 74.3(3) . .
O18 Hf1 O9 71.4(3) . .
O14 Hf1 O9 74.1(3) . .
O12 Hf1 O9 133.8(3) . .
O8 Hf1 O9 128.2(2) . .
O13 Hf2 O15 94.6(3) . .
O13 Hf2 O6 144.02(19) . 62
O15 Hf2 O6 83.6(3) . 62
O13 Hf2 O6 144.03(19) . .
O15 Hf2 O6 83.6(3) . .
O6 Hf2 O6 71.7(4) 62 .
O13 Hf2 O7 85.3(2) . 62
O15 Hf2 O7 143.05(16) . 62
O6 Hf2 O7 75.6(2) 62 62
O6 Hf2 O7 117.1(2) . 62
O13 Hf2 O7 85.3(2) . .
O15 Hf2 O7 143.05(16) . .
O6 Hf2 O7 117.1(2) 62 .
O6 Hf2 O7 75.6(2) . .
O7 Hf2 O7 73.9(3) 62 .
O13 Hf2 O12 71.05(18) . 62
O15 Hf2 O12 70.34(19) . 62
O6 Hf2 O12 74.6(2) 62 62
O6 Hf2 O12 139.2(2) . 62
O7 Hf2 O12 74.8(2) 62 62
O7 Hf2 O12 141.9(2) . 62
O13 Hf2 O12 71.05(18) . .
O15 Hf2 O12 70.34(19) . .
O6 Hf2 O12 139.2(2) 62 .
O6 Hf2 O12 74.6(2) . .
O7 Hf2 O12 141.9(2) 62 .
O7 Hf2 O12 74.8(2) . .
O12 Hf2 O12 121.6(3) 62 .
O11 Hf3 O15 92.7(3) . .
O11 Hf3 O25 95.7(4) . .
O15 Hf3 O25 144.6(3) . .
O11 Hf3 O19 144.5(3) . .
O15 Hf3 O19 96.4(4) . .
O25 Hf3 O19 96.4(4) . .
O11 Hf3 O12 69.2(2) . .
O15 Hf3 O12 71.5(3) . .
O25 Hf3 O12 79.5(3) . .
O19 Hf3 O12 146.1(3) . .
O11 Hf3 O5 143.2(3) . .
O15 Hf3 O5 78.2(3) . .
O25 Hf3 O5 74.6(3) . .
O19 Hf3 O5 72.4(3) . .
O12 Hf3 O5 74.1(3) . .
O11 Hf3 O16 72.1(3) . .
O15 Hf3 O16 70.0(3) . .
O25 Hf3 O16 145.1(3) . .
O19 Hf3 O16 78.9(3) . .
O12 Hf3 O16 122.8(3) . .
O5 Hf3 O16 133.9(3) . .
O11 Hf3 O2 79.3(3) . .
O15 Hf3 O2 143.6(3) . .
O25 Hf3 O2 71.7(3) . .
O19 Hf3 O2 73.1(3) . .
O12 Hf3 O2 134.5(3) . .
O5 Hf3 O2 127.7(2) . .
O16 Hf3 O2 73.8(3) . .
O11 Hf4 O11 94.1(3) . 62
O11 Hf4 O10 141.8(2) . 62
O11 Hf4 O10 84.0(2) 62 62
O11 Hf4 O10 84.0(2) . .
O11 Hf4 O10 141.8(2) 62 .
O10 Hf4 O10 74.8(3) 62 .
O11 Hf4 O1 145.2(2) . 62
O11 Hf4 O1 85.7(2) 62 62
O10 Hf4 O1 72.8(2) 62 62
O10 Hf4 O1 116.8(2) . 62
O11 Hf4 O1 85.7(2) . .
O11 Hf4 O1 145.3(2) 62 .
O10 Hf4 O1 116.8(2) 62 .
O10 Hf4 O1 72.8(2) . .
O1 Hf4 O1 75.6(3) 62 .
O11 Hf4 O16 72.2(2) . .
O11 Hf4 O16 72.2(2) 62 .
O10 Hf4 O16 140.88(18) 62 .
O10 Hf4 O16 140.89(18) . .
O1 Hf4 O16 74.8(2) 62 .
O1 Hf4 O16 74.8(2) . .
O11 Hf4 O14 69.6(2) . .
O11 Hf4 O14 69.6(2) 62 .
O10 Hf4 O14 74.1(2) 62 .
O10 Hf4 O14 74.1(2) . .
O1 Hf4 O14 140.31(18) 62 .
O1 Hf4 O14 140.31(18) . .
O16 Hf4 O14 122.5(3) . .
O21 Hf5 O21 92.6(4) 89_554 .
O21 Hf5 O20 97.4(3) 89_554 .
O21 Hf5 O20 143.5(3) . .
O21 Hf5 O20 143.5(3) 89_554 43
O21 Hf5 O20 97.4(3) . 43
O20 Hf5 O20 95.1(6) . 43
O21 Hf5 O22 72.0(3) 89_554 43
O21 Hf5 O22 69.7(2) . 43
O20 Hf5 O22 146.7(3) . 43
O20 Hf5 O22 78.8(3) 43 43
O21 Hf5 O22 69.7(2) 89_554 .
O21 Hf5 O22 72.0(3) . .
O20 Hf5 O22 78.8(3) . .
O20 Hf5 O22 146.7(3) 43 .
O22 Hf5 O22 123.3(4) 43 .
O21 Hf5 O3 144.5(3) 89_554 .
O21 Hf5 O3 77.6(3) . .
O20 Hf5 O3 73.9(3) . .
O20 Hf5 O3 72.0(3) 43 .
O22 Hf5 O3 132.4(3) 43 .
O22 Hf5 O3 74.8(2) . .
O21 Hf5 O3 77.6(3) 89_554 43
O21 Hf5 O3 144.5(2) . 43
O20 Hf5 O3 72.0(3) . 43
O20 Hf5 O3 73.9(3) 43 43
O22 Hf5 O3 74.8(2) 43 43
O22 Hf5 O3 132.4(3) . 43
O3 Hf5 O3 128.5(3) . 43
O21 Hf6 O21 93.9(4) . 50
O21 Hf6 O4 84.4(2) . 51_565
O21 Hf6 O4 143.76(16) 50 51_565
O21 Hf6 O4 143.76(16) . 50
O21 Hf6 O4 84.4(2) 50 50
O4 Hf6 O4 117.4(3) 51_565 50
O21 Hf6 O4 143.76(16) . 4_565
O21 Hf6 O4 84.4(2) 50 4_565
O4 Hf6 O4 76.4(3) 51_565 4_565
O4 Hf6 O4 72.3(3) 50 4_565
O21 Hf6 O4 84.4(2) . .
O21 Hf6 O4 143.76(16) 50 .
O4 Hf6 O4 72.3(3) 51_565 .
O4 Hf6 O4 76.4(3) 50 .
O4 Hf6 O4 117.4(3) 4_565 .
O21 Hf6 O22 70.91(14) . .
O21 Hf6 O22 70.91(14) 50 .
O4 Hf6 O22 140.03(17) 51_565 .
O4 Hf6 O22 74.4(2) 50 .
O4 Hf6 O22 140.03(17) 4_565 .
O4 Hf6 O22 74.4(2) . .
O21 Hf6 O22 70.91(14) . 51_565
O21 Hf6 O22 70.91(14) 50 51_565
O4 Hf6 O22 74.4(2) 51_565 51_565
O4 Hf6 O22 140.03(17) 50 51_565
O4 Hf6 O22 74.4(2) 4_565 51_565
O4 Hf6 O22 140.04(17) . 51_565
O22 Hf6 O22 122.8(4) . 51_565
C5 S1 C2 92.2(4) . .
C8 S2 C8 89.7(6) 43 .
C11 S3 C11 91.3(7) . 72
C14 S4 C14 91.5(7) 51_565 .
C1 O1 Hf4 130.9(5) . .
C1 O2 Hf3 134.9(6) . .
C6 O3 Hf5 133.9(6) . .
C6 O4 Hf6 129.1(6) . .
C7 O5 Hf3 134.0(6) . .
C7 O6 Hf2 129.2(6) . .
C10 O7 Hf2 130.0(5) . .
C10 O8 Hf1 134.5(6) . .
C13 O9 Hf1 133.3(6) . .
C13 O10 Hf4 131.1(5) . .
Hf1 O11 Hf4 117.3(3) . .
Hf1 O11 Hf3 116.9(3) . .
Hf4 O11 Hf3 114.5(3) . .
Hf3 O12 Hf1 104.4(2) . .
Hf3 O12 Hf2 102.0(3) . .
Hf1 O12 Hf2 101.0(2) . .
Hf2 O13 Hf1 115.5(2) . .
Hf2 O13 Hf1 115.5(2) . 62
Hf1 O13 Hf1 116.5(4) . 62
Hf1 O14 Hf1 104.8(4) 62 .
Hf1 O14 Hf4 100.6(3) 62 .
Hf1 O14 Hf4 100.6(3) . .
Hf2 O15 Hf3 116.0(2) . 62
Hf2 O15 Hf3 116.0(2) . .
Hf3 O15 Hf3 116.3(4) 62 .
Hf3 O16 Hf3 103.7(4) 62 .
Hf3 O16 Hf4 101.0(3) 62 .
Hf3 O16 Hf4 101.0(3) . .
C16 O19 Hf3 123.0(9) . .
C19 O20 Hf5 127.8(19) . .
Hf6 O21 Hf5 116.1(2) . .
Hf6 O21 Hf5 116.1(2) . 51_565
Hf5 O21 Hf5 116.7(3) . 51_565
Hf5 O22 Hf5 103.9(3) . 50
Hf5 O22 Hf6 100.8(2) . .
Hf5 O22 Hf6 100.9(2) 50 .
O1 C1 O2 125.5(8) . .
O1 C1 C2 118.1(8) . .
O2 C1 C2 116.4(8) . .
C3 C2 C1 129.1(9) . .
C3 C2 S1 111.4(7) . .
C1 C2 S1 119.4(7) . .
C2 C3 C4 112.2(10) . .
C2 C3 H3A 123.9 . .
C4 C3 H3A 123.9 . .
C5 C4 C3 112.6(10) . .
C5 C4 H4A 123.7 . .
C3 C4 H4A 123.7 . .
C4 C5 C6 127.2(9) . .
C4 C5 S1 111.5(7) . .
C6 C5 S1 121.2(7) . .
O4 C6 O3 128.1(8) . .
O4 C6 C5 118.3(8) . .
O3 C6 C5 113.5(8) . .
O6 C7 O5 127.2(9) . .
O6 C7 C8 115.9(9) . .
O5 C7 C8 116.9(8) . .
C9 C8 C7 131.3(9) . .
C9 C8 S2 111.5(7) . .
C7 C8 S2 117.1(7) . .
C8 C9 C9 113.6(6) . 43
C8 C9 H9A 123.2 . .
C9 C9 H9A 123.2 43 .
O7 C10 O8 127.0(8) . .
O7 C10 C11 118.3(8) . .
O8 C10 C11 114.7(8) . .
C12 C11 C10 127.8(10) . .
C12 C11 S3 111.5(7) . .
C10 C11 S3 120.6(8) . .
C11 C12 C12 112.8(6) . 72
C11 C12 H12A 123.6 . .
C12 C12 H12A 123.6 72 .
O9 C13 O10 127.6(8) . .
O9 C13 C14 117.6(8) . .
O10 C13 C14 114.7(8) . .
C15 C14 C13 127.4(9) . .
C15 C14 S4 111.4(7) . .
C13 C14 S4 121.1(7) . .
C14 C15 C15 112.8(6) . 51_565
C14 C15 H15A 123.6 . .
C15 C15 H15A 123.6 51_565 .
C18 S5 C17 93(2) . .
C19 O24 O24 136(2) . 50
C16 O23 O23 135.3(16) . 62
O20 C19 O24 124(3) . .
O20 C19 C18 117(4) . .
O24 C19 C18 119(3) . .
C21 C18 C19 133(4) . .
C21 C18 S5 109(3) . .
C19 C18 S5 118(3) . .
O23 C16 O19 133(3) . .
O23 C16 C17 115(3) . .
O19 C16 C17 112(3) . .
C20 C17 C16 134(4) . .
C20 C17 S5 104(3) . .
C16 C17 S5 121(4) . .
C21 C20 C17 120(5) . .
C21 C20 H20A 120.0 . .
C17 C20 H20A 120.0 . .
C20 C21 C18 114(5) . .
C20 C21 H21A 123.2 . .
C18 C21 H21A 123.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hf1 O11 2.054(6) .
Hf1 O13 2.066(4) .
Hf1 O17 2.155(7) .
Hf1 O18 2.174(7) .
Hf1 O14 2.217(5) .
Hf1 O12 2.226(6) .
Hf1 O8 2.267(6) .
Hf1 O9 2.267(6) .
Hf2 O13 2.058(8) .
Hf2 O15 2.061(8) .
Hf2 O6 2.203(6) 62
Hf2 O6 2.204(6) .
Hf2 O7 2.214(5) 62
Hf2 O7 2.214(5) .
Hf2 O12 2.294(6) 62
Hf2 O12 2.294(6) .
Hf3 O11 2.071(6) .
Hf3 O15 2.078(4) .
Hf3 O25 2.153(8) .
Hf3 O19 2.167(7) .
Hf3 O12 2.222(6) .
Hf3 O5 2.241(6) .
Hf3 O16 2.244(5) .
Hf3 O2 2.266(6) .
Hf4 O11 2.058(5) .
Hf4 O11 2.058(5) 62
Hf4 O10 2.162(5) 62
Hf4 O10 2.162(5) .
Hf4 O1 2.199(5) 62
Hf4 O1 2.199(5) .
Hf4 O16 2.255(8) .
Hf4 O14 2.346(9) .
Hf5 O21 2.069(4) 89_554
Hf5 O21 2.069(4) .
Hf5 O20 2.159(8) .
Hf5 O20 2.159(8) 43
Hf5 O22 2.237(5) 43
Hf5 O22 2.237(5) .
Hf5 O3 2.256(6) .
Hf5 O3 2.256(6) 43
Hf6 O21 2.055(7) .
Hf6 O21 2.055(7) 50
Hf6 O4 2.207(5) 51_565
Hf6 O4 2.207(5) 50
Hf6 O4 2.207(5) 4_565
Hf6 O4 2.207(5) .
Hf6 O22 2.302(8) .
Hf6 O22 2.303(8) 51_565
S1 C5 1.696(10) .
S1 C2 1.716(10) .
S2 C8 1.742(10) 43
S2 C8 1.742(10) .
S3 C11 1.711(11) .
S3 C11 1.711(11) 72
S4 C14 1.711(10) 51_565
S4 C14 1.711(10) .
O1 C1 1.267(11) .
O2 C1 1.273(12) .
O3 C6 1.265(12) .
O4 C6 1.242(11) .
O5 C7 1.268(12) .
O6 C7 1.252(11) .
O7 C10 1.240(11) .
O8 C10 1.281(11) .
O9 C13 1.259(11) .
O10 C13 1.269(10) .
O13 Hf1 2.066(4) 62
O14 Hf1 2.217(5) 62
O15 Hf3 2.078(4) 62
O16 Hf3 2.244(5) 62
O19 C16 1.271(18) .
O20 C19 1.28(4) .
O21 Hf5 2.069(4) 51_565
O22 Hf5 2.237(5) 50
C1 C2 1.473(11) .
C2 C3 1.361(15) .
C3 C4 1.418(15) .
C3 H3A 0.9300 .
C4 C5 1.368(14) .
C4 H4A 0.9300 .
C5 C6 1.502(11) .
C7 C8 1.479(12) .
C8 C9 1.346(14) .
C9 C9 1.38(2) 43
C9 H9A 0.9300 .
C10 C11 1.500(11) .
C11 C12 1.345(17) .
C12 C12 1.40(2) 72
C12 H12A 0.9300 .
C13 C14 1.475(12) .
C14 C15 1.366(15) .
C15 C15 1.39(2) 51_565
C15 H15A 0.9300 .
S5 C18 1.76(4) .
S5 C17 1.80(5) .
O24 C19 1.35(6) .
O24 O24 1.45(6) 50
O23 C16 1.263(19) .
O23 O23 1.38(5) 62
C19 C18 1.52(6) .
C18 C21 1.43(7) .
C16 C17 1.524(19) .
C17 C20 1.46(7) .
C20 C21 1.29(8) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
