# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_UiO_abdc
_database_code_depnum_ccdc_archive 'CCDC 1442841'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
_audit_creation_date             2015-12-16
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'ST4087s in F432'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H52 Hf6 N18 O32'

# Given Formula = C272 H104 Hf12 N60 O60 
# Dc =      1.95 Fooo =  14000.00 Mu =     50.70 M =   7314.07
# Found Formula = C84 H52 Hf6 N18 O32 
# Dc =      0.77 FOOO =   5480.00 Mu =     25.22 M =   2896.38

_chemical_formula_sum            'C84 H52 Hf6 N18 O32'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      150

#end of refcif 
_cell_length_a                   29.2116(9)
_cell_length_b                   29.2116(9)
_cell_length_c                   29.2116(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     24927(2)

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_int_tables_number      225

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
_symmetry_space_group_name_Hall  '-F 4 2 3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
y,z,x
-y,-z,-x
y,z+1/2,x+1/2
-y,-z+1/2,-x+1/2
y+1/2,z,x+1/2
-y+1/2,-z,-x+1/2
y+1/2,z+1/2,x
-y+1/2,-z+1/2,-x
z,x,y
-z,-x,-y
z,x+1/2,y+1/2
-z,-x+1/2,-y+1/2
z+1/2,x,y+1/2
-z+1/2,-x,-y+1/2
z+1/2,x+1/2,y
-z+1/2,-x+1/2,-y
x,y,-z
-x,-y,z
x,y+1/2,-z+1/2
-x,-y+1/2,z+1/2
x+1/2,y,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y+1/2,-z
-x+1/2,-y+1/2,z
y,z,-x
-y,-z,x
y,z+1/2,-x+1/2
-y,-z+1/2,x+1/2
y+1/2,z,-x+1/2
-y+1/2,-z,x+1/2
y+1/2,z+1/2,-x
-y+1/2,-z+1/2,x
z,x,-y
-z,-x,y
z,x+1/2,-y+1/2
-z,-x+1/2,y+1/2
z+1/2,x,-y+1/2
-z+1/2,-x,y+1/2
z+1/2,x+1/2,-y
-z+1/2,-x+1/2,y
y,-z,-x
-y,z,x
y,-z+1/2,-x+1/2
-y,z+1/2,x+1/2
y+1/2,-z,-x+1/2
-y+1/2,z,x+1/2
y+1/2,-z+1/2,-x
-y+1/2,z+1/2,x
z,-x,-y
-z,x,y
z,-x+1/2,-y+1/2
-z,x+1/2,y+1/2
z+1/2,-x,-y+1/2
-z+1/2,x,y+1/2
z+1/2,-x+1/2,-y
-z+1/2,x+1/2,y
-z,x,-y
z,-x,y
-z,x+1/2,-y+1/2
z,-x+1/2,y+1/2
-z+1/2,x,-y+1/2
z+1/2,-x,y+1/2
-z+1/2,x+1/2,-y
z+1/2,-x+1/2,y
-x,y,-z
x,-y,z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
-x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
-y,z,-x
y,-z,x
-y,z+1/2,-x+1/2
y,-z+1/2,x+1/2
-y+1/2,z,-x+1/2
y+1/2,-z,x+1/2
-y+1/2,z+1/2,-x
y+1/2,-z+1/2,x
x,-y,-z
-x,y,z
x,-y+1/2,-z+1/2
-x,y+1/2,z+1/2
x+1/2,-y,-z+1/2
-x+1/2,y,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
y,x,z
-y,-x,-z
y,x+1/2,z+1/2
-y,-x+1/2,-z+1/2
y+1/2,x,z+1/2
-y+1/2,-x,-z+1/2
y+1/2,x+1/2,z
-y+1/2,-x+1/2,-z
z,y,x
-z,-y,-x
z,y+1/2,x+1/2
-z,-y+1/2,-x+1/2
z+1/2,y,x+1/2
-z+1/2,-y,-x+1/2
z+1/2,y+1/2,x
-z+1/2,-y+1/2,-x
x,z,y
-x,-z,-y
x,z+1/2,y+1/2
-x,-z+1/2,-y+1/2
x+1/2,z,y+1/2
-x+1/2,-z,-y+1/2
x+1/2,z+1/2,y
-x+1/2,-z+1/2,-y
y,x,-z
-y,-x,z
y,x+1/2,-z+1/2
-y,-x+1/2,z+1/2
y+1/2,x,-z+1/2
-y+1/2,-x,z+1/2
y+1/2,x+1/2,-z
-y+1/2,-x+1/2,z
z,y,-x
-z,-y,x
z,y+1/2,-x+1/2
-z,-y+1/2,x+1/2
z+1/2,y,-x+1/2
-z+1/2,-y,x+1/2
z+1/2,y+1/2,-x
-z+1/2,-y+1/2,x
x,z,-y
-x,-z,y
x,z+1/2,-y+1/2
-x,-z+1/2,y+1/2
x+1/2,z,-y+1/2
-x+1/2,-z,y+1/2
x+1/2,z+1/2,-y
-x+1/2,-z+1/2,y
-z,y,-x
z,-y,x
-z,y+1/2,-x+1/2
z,-y+1/2,x+1/2
-z+1/2,y,-x+1/2
z+1/2,-y,x+1/2
-z+1/2,y+1/2,-x
z+1/2,-y+1/2,x
-x,z,-y
x,-z,y
-x,z+1/2,-y+1/2
x,-z+1/2,y+1/2
-x+1/2,z,-y+1/2
x+1/2,-z,y+1/2
-x+1/2,z+1/2,-y
x+1/2,-z+1/2,y
x,-z,-y
-x,z,y
x,-z+1/2,-y+1/2
-x,z+1/2,y+1/2
x+1/2,-z,-y+1/2
-x+1/2,z,y+1/2
x+1/2,-z+1/2,-y
-x+1/2,z+1/2,y
y,-x,-z
-y,x,z
y,-x+1/2,-z+1/2
-y,x+1/2,z+1/2
y+1/2,-x,-z+1/2
-y+1/2,x,z+1/2
y+1/2,-x+1/2,-z
-y+1/2,x+1/2,z
z,-y,-x
-z,y,x
z,-y+1/2,-x+1/2
-z,y+1/2,x+1/2
z+1/2,-y,-x+1/2
-z+1/2,y,x+1/2
z+1/2,-y+1/2,-x
-z+1/2,y+1/2,x
-y,x,-z
y,-x,z
-y,x+1/2,-z+1/2
y,-x+1/2,z+1/2
-y+1/2,x,-z+1/2
y+1/2,-x,z+1/2
-y+1/2,x+1/2,-z
y+1/2,-x+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hf -0.5830 6.1852 29.1440 1.8326 15.1726 9.5999 14.7586 0.2751 4.3001 72.0290
8.5815 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         2896.38


_cell_measurement_reflns_used    4185
_cell_measurement_theta_min      2
_cell_measurement_theta_max      22
_cell_measurement_temperature    100
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    0.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             5480
_exptl_absorpt_coefficient_mu    2.522

# Sheldrick geometric approximatio 0.60 0.78 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.78
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10347
_reflns_number_total             954
_diffrn_reflns_av_R_equivalents  0.073
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 954 
# Theoretical number of reflections is about 1487 


_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         23.228
_diffrn_measured_fraction_theta_max 0.998

_diffrn_reflns_theta_full        23.228
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       32
_reflns_limit_h_min              0
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              22
_reflns_limit_l_min              2
_reflns_limit_l_max              32

_oxford_diffrn_Wilson_B_factor   2.81
_oxford_diffrn_Wilson_scale      721.11

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.92
_refine_diff_density_max         1.16


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         905
_refine_ls_number_restraints     146
_refine_ls_number_parameters     39
_oxford_refine_ls_R_factor_ref   0.0901
_refine_ls_wR_factor_ref         0.1729
_refine_ls_goodness_of_fit_ref   0.9884
_refine_ls_shift/su_max          0.0022646
_refine_ls_shift/su_mean         0.0001488


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        905
_refine_ls_R_factor_all          0.0901
_refine_ls_wR_factor_all         0.1729

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                750
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_gt          0.1634


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 8.36 10.1 3.08 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Hf1 Hf 0.58378(4) 0.5000 0.5000 0.0511 1.0000 Uani S T . . . .
O1 O 0.5412(5) 0.4588(5) 0.4588(5) 0.0887 1.0000 Uani S T . . . .
O2 O 0.6212(4) 0.5651(4) 0.5000 0.124(2) 1.0000 Uiso DS U . . . .
C1 C 0.6073(4) 0.6073(4) 0.5000 0.1238(17) 1.0000 Uiso DS U . . . .
C2 C 0.6429(4) 0.6429(4) 0.5000 0.1232(13) 1.0000 Uiso DS U . . . .
C30 C 0.6316(5) 0.6869(5) 0.512602(9) 0.1229(12) 0.2500 Uiso D U . . . .
C31 C 0.6301(5) 0.6883(5) 0.500000(9) 0.1231(13) 0.5000 Uiso DS U . . . .
C40 C 0.6648(5) 0.7202(5) 0.512640(9) 0.1218(8) 0.2500 Uiso D U . . . .
C41 C 0.6634(5) 0.7217(5) 0.500000(9) 0.1220(10) 0.5000 Uiso DS U . . . .
C5 C 0.7088(4) 0.7088(4) 0.5000 0.1214(7) 1.0000 Uiso DS U . . . .
N2 N 0.7627(6) 0.7627(6) 0.5000 0.1212(7) 0.5000 Uiso DS U . . . .
N1 N 0.7217(6) 0.7556(5) 0.5081(3) 0.1208 0.2500 Uiso D U . . . .
H11 H 0.5574 0.4426 0.4426 0.10638 0.5000 Uiso RS . . . . .
H301 H 0.6004 0.6951 0.5167 0.1461 0.2500 Uiso R . . . . .
H311 H 0.5987 0.6966 0.5000 0.1463 0.5000 Uiso RS . . . . .
H401 H 0.6565 0.7514 0.5167 0.1456 0.2500 Uiso R . . . . .
H411 H 0.6551 0.7531 0.5000 0.1457 0.5000 Uiso RS . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.022300(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hf1 . Hf1 9_555 3.4609(15) yes
Hf1 . Hf1 10_666 3.4609(15) yes
Hf1 . Hf1 18_666 3.4609(15) yes
Hf1 . O1 . 2.108(9) yes
Hf1 . O2 . 2.193(14) yes
O1 . H11 . 0.820 no
O2 . C1 . 1.299(8) yes
C1 . C2 . 1.471(9) yes
C2 . C31 97_555 1.378(9) yes
C2 . C30 121_556 1.375(9) yes
C2 . C30 97_555 1.375(9) yes
C2 . C30 25_556 1.375(9) yes
C2 . C30 . 1.375(9) yes
C2 . C31 . 1.378(9) yes
C30 . C40 25_556 1.560(8) yes
C30 . H301 25_556 1.272 no
C30 . C40 . 1.375(9) yes
C30 . H301 . 0.950 no
C31 . C41 . 1.376(9) yes
C31 . H311 . 0.949 no
C40 . H401 25_556 1.274 no
C40 . C5 . 1.378(9) yes
C40 . H401 . 0.950 no
C41 . C5 . 1.380(9) yes
C41 . H411 . 0.949 no
C5 . N1 97_555 1.436(9) yes
C5 . N1 121_556 1.436(9) yes
C5 . N1 25_556 1.436(9) yes
C5 . N2 8_666 1.18(4) yes
C5 . N1 . 1.436(9) yes
N2 . N1 97_555 1.239(9) yes
N2 . N1 121_556 1.239(9) yes
N2 . N1 25_556 1.239(9) yes
N2 . N2 8_666 1.05(5) yes
N2 . N1 . 1.239(9) yes
N1 . N1 121_556 1.477(19) yes
N1 . N1 97_555 1.400(19) yes
N1 . N1 32_665 1.69(3) yes
N1 . N1 8_666 1.75(3) yes
N1 . N1 104_666 1.05(4) yes
N1 . N1 128_665 0.94(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Hf1 9_555 Hf1 . Hf1 10_666 90.000 yes
Hf1 9_555 Hf1 . Hf1 18_666 60.000 yes
Hf1 10_666 Hf1 . Hf1 18_666 60.000 yes
Hf1 9_555 Hf1 . O1 . 89.2(6) yes
Hf1 10_666 Hf1 . O1 . 34.8(3) yes
Hf1 18_666 Hf1 . O1 . 34.8(3) yes
Hf1 9_555 Hf1 . O2 . 110.64(18) yes
Hf1 10_666 Hf1 . O2 . 110.64(18) yes
Hf1 18_666 Hf1 . O2 . 164.9(3) yes
O1 . Hf1 . O2 . 142.10(11) yes
Hf1 . O1 . Hf1 10_666 110.4(7) yes
Hf1 . O1 . Hf1 18_666 110.4(7) yes
Hf1 10_666 O1 . Hf1 18_666 110.4(7) yes
Hf1 . O1 . H11 . 108.6 no
Hf1 10_666 O1 . H11 . 108.6 no
Hf1 18_666 O1 . H11 . 108.6 no
Hf1 . O2 . C1 . 131.9(9) yes
O2 . C1 . O2 97_555 126.4(14) yes
O2 . C1 . C2 . 116.8(7) yes
O2 97_555 C1 . C2 . 116.8(7) yes
C1 . C2 . C31 97_555 119.2(5) yes
C1 . C2 . C30 121_556 119.3(5) yes
C31 97_555 C2 . C30 121_556 15.58(11) yes
C1 . C2 . C30 97_555 119.3(5) yes
C31 97_555 C2 . C30 97_555 15.58(11) yes
C30 121_556 C2 . C30 97_555 31.1(2) yes
C1 . C2 . C30 25_556 119.3(5) yes
C31 97_555 C2 . C30 25_556 119.0(8) yes
C30 121_556 C2 . C30 25_556 112.2(9) yes
C30 97_555 C2 . C30 25_556 121.4(10) yes
C1 . C2 . C30 . 119.3(5) yes
C31 97_555 C2 . C30 . 119.0(8) yes
C30 121_556 C2 . C30 . 121.4(10) yes
C30 97_555 C2 . C30 . 112.2(9) yes
C30 25_556 C2 . C30 . 31.1(2) yes
C1 . C2 . C31 . 119.2(5) yes
C31 97_555 C2 . C31 . 121.5(10) yes
C30 121_556 C2 . C31 . 119.0(8) yes
C30 97_555 C2 . C31 . 119.0(8) yes
C30 25_556 C2 . C31 . 15.58(11) yes
C30 . C2 . C31 . 15.58(11) yes
C40 25_556 C30 . C2 . 107.8(5) yes
C40 25_556 C30 . H301 25_556 90.6 no
C2 . C30 . H301 25_556 99.7 no
C40 25_556 C30 . C40 . 28.25(16) yes
C2 . C30 . C40 . 119.4(7) yes
H301 25_556 C30 . C40 . 111.8 no
C40 25_556 C30 . H301 . 119.8 no
C2 . C30 . H301 . 120.1 no
H301 25_556 C30 . H301 . 49.4 no
C40 . C30 . H301 . 119.8 no
C2 . C31 . C41 . 119.4(7) yes
C2 . C31 . H311 . 120.5 no
C41 . C31 . H311 . 120.2 no
C30 25_556 C40 . C30 . 28.15(16) yes
C30 25_556 C40 . H401 25_556 90.6 no
C30 . C40 . H401 25_556 111.8 no
C30 25_556 C40 . C5 . 107.6(6) yes
C30 . C40 . C5 . 119.1(8) yes
H401 25_556 C40 . C5 . 99.7 no
C30 25_556 C40 . H401 . 120.0 no
C30 . C40 . H401 . 120.0 no
H401 25_556 C40 . H401 . 49.5 no
C5 . C40 . H401 . 120.2 no
C31 . C41 . C5 . 119.1(8) yes
C31 . C41 . H411 . 120.4 no
C5 . C41 . H411 . 120.5 no
N1 97_555 C5 . N1 121_556 18.9(8) yes
N1 97_555 C5 . N1 25_556 61.9(9) yes
N1 121_556 C5 . N1 25_556 58.3(9) yes
N1 97_555 C5 . C41 121_556 89.6(7) yes
N1 121_556 C5 . C41 121_556 89.6(7) yes
N1 25_556 C5 . C41 121_556 147.5(7) yes
N1 97_555 C5 . C41 . 147.5(7) yes
N1 121_556 C5 . C41 . 147.5(7) yes
N1 25_556 C5 . C41 . 89.6(7) yes
C41 121_556 C5 . C41 . 121.6(12) yes
N1 97_555 C5 . C40 121_556 93.4(7) yes
N1 121_556 C5 . C40 121_556 88.3(7) yes
N1 25_556 C5 . C40 121_556 141.3(6) yes
C41 121_556 C5 . C40 121_556 15.60(11) yes
C41 . C5 . C40 121_556 119.1(9) yes
N1 97_555 C5 . C40 25_556 150.2(7) yes
N1 121_556 C5 . C40 25_556 141.3(6) yes
N1 25_556 C5 . C40 25_556 88.3(7) yes
C41 121_556 C5 . C40 25_556 119.1(9) yes
C41 . C5 . C40 25_556 15.60(11) yes
N1 97_555 C5 . C40 97_555 88.3(7) yes
N1 121_556 C5 . C40 97_555 93.4(7) yes
N1 25_556 C5 . C40 97_555 150.2(7) yes
C41 121_556 C5 . C40 97_555 15.60(11) yes
C41 . C5 . C40 97_555 119.1(9) yes
N1 97_555 C5 . C40 . 141.3(6) yes
N1 121_556 C5 . C40 . 150.2(7) yes
N1 25_556 C5 . C40 . 93.4(7) yes
C41 121_556 C5 . C40 . 119.1(9) yes
C41 . C5 . C40 . 15.60(11) yes
N1 97_555 C5 . N2 8_666 30.9(4) yes
N1 121_556 C5 . N2 8_666 30.9(4) yes
N1 25_556 C5 . N2 8_666 30.9(4) yes
C41 121_556 C5 . N2 8_666 119.2(6) yes
C41 . C5 . N2 8_666 119.2(6) yes
N1 97_555 C5 . N1 . 58.3(9) yes
N1 121_556 C5 . N1 . 61.9(9) yes
N1 25_556 C5 . N1 . 18.9(8) yes
C41 121_556 C5 . N1 . 147.5(7) yes
C41 . C5 . N1 . 89.6(7) yes
C40 121_556 C5 . C40 25_556 112.2(10) yes
C40 121_556 C5 . C40 97_555 31.1(2) yes
C40 25_556 C5 . C40 97_555 121.5(11) yes
C40 121_556 C5 . C40 . 121.5(11) yes
C40 25_556 C5 . C40 . 31.1(2) yes
C40 97_555 C5 . C40 . 112.2(10) yes
C40 121_556 C5 . N2 8_666 119.3(6) yes
C40 25_556 C5 . N2 8_666 119.3(6) yes
C40 97_555 C5 . N2 8_666 119.3(6) yes
C40 . C5 . N2 8_666 119.3(6) yes
C40 121_556 C5 . N1 . 150.2(7) yes
C40 25_556 C5 . N1 . 93.4(7) yes
C40 97_555 C5 . N1 . 141.3(6) yes
C40 . C5 . N1 . 88.3(7) yes
N2 8_666 C5 . N1 . 30.9(4) yes
N1 97_555 N2 . N1 121_556 21.9(9) yes
N1 97_555 N2 . N1 25_556 73.2(11) yes
N1 121_556 N2 . N1 25_556 68.8(10) yes
N1 97_555 N2 . C5 8_666 143.4(5) yes
N1 121_556 N2 . C5 8_666 143.4(5) yes
N1 25_556 N2 . C5 8_666 143.4(5) yes
N1 97_555 N2 . N2 8_666 36.6(5) yes
N1 121_556 N2 . N2 8_666 36.6(5) yes
N1 25_556 N2 . N2 8_666 36.6(5) yes
C5 8_666 N2 . N2 8_666 179.989 yes
N1 97_555 N2 . N1 . 68.8(10) yes
N1 121_556 N2 . N1 . 73.2(11) yes
N1 25_556 N2 . N1 . 21.9(9) yes
C5 8_666 N2 . N1 . 143.4(5) yes
N2 8_666 N2 . N1 . 36.6(5) yes
N1 121_556 N1 . C5 . 59.1(4) yes
N1 121_556 N1 . N1 97_555 18.6(7) yes
C5 . N1 . N1 97_555 60.8(4) yes
N1 121_556 N1 . N1 32_665 38.1(11) yes
C5 . N1 . N1 32_665 94.2(12) yes
N1 97_555 N1 . N1 32_665 33.8(12) yes
N1 121_556 N1 . N1 8_666 32.4(11) yes
C5 . N1 . N1 8_666 91.5(12) yes
N1 97_555 N1 . N1 8_666 36.9(10) yes
N1 32_665 N1 . N1 8_666 15.6(6) yes
N1 121_556 N1 . N2 . 53.4(5) yes
C5 . N1 . N2 . 112.5(9) yes
N1 97_555 N1 . N2 . 55.6(5) yes
N1 32_665 N1 . N2 . 23.6(11) yes
N1 8_666 N1 . N2 . 21.0(12) yes
N1 121_556 N1 . N1 104_666 81.8(6) yes
C5 . N1 . N1 104_666 133.9(12) yes
N1 97_555 N1 . N1 104_666 90.000 yes
N1 32_665 N1 . N1 104_666 60.2(13) yes
N1 8_666 N1 . N1 104_666 53.1(10) yes
N1 121_556 N1 . N1 128_665 90.000 yes
C5 . N1 . N1 128_665 149.1(4) yes
N1 97_555 N1 . N1 128_665 90.000 yes
N1 32_665 N1 . N1 128_665 56.2(12) yes
N1 8_666 N1 . N1 128_665 57.6(11) yes
N2 . N1 . N1 104_666 36.6(5) yes
N2 . N1 . N1 128_665 36.6(5) yes
N1 104_666 N1 . N1 128_665 26.7(13) yes
C30 . H301 . C30 25_556 35.0 no
C40 . H401 . C40 25_556 35.1 no



# Manually omitted reflections

loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
5 5 5 x .
0 10 10 x .
1 3 5 x .
4 4 4 x .
3 3 5 x .
2 2 6 x .
7 7 23 x .
0 0 18 x .
0 0 28 x .
2 2 20 x .
2 2 16 x .
5 7 25 x .
6 8 24 x .
0 10 18 x .
6 6 6 x .
0 2 12 x .
0 2 10 x .
0 0 16 x .
7 7 25 x .
0 0 32 x .
0 0 14 x .
0 8 16 x .
5 7 23 x .
0 2 6 x .
1 1 19 x .
0 14 18 x .
1 1 17 x .
2 10 16 x .
8 8 22 x .
0 0 20 x .
7 17 23 x .
6 8 26 x .
0 0 12 x .
3 3 11 x .
2 2 12 x .
2 2 10 x .
7 7 9 x .
0 2 8 x .
1 9 11 x .
2 6 6 x .
3 3 3 x .
1 1 5 x .
2 2 4 x .
2 2 2 x .
0 0 4 x .
1 1 3 x .
1 3 3 x .
4 4 12 x .
0 2 2 x .

####################################################################### 
# 
# 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_HfUiO67
_database_code_depnum_ccdc_archive 'CCDC 1442842'
_audit_update_record             
;
2015-12-16 deposited with the CCDC.
2016-02-03 downloaded from the CCDC.
;
_audit_creation_date             2015-12-16
_audit_creation_method           CRYSTALS_ver_14.61_build_5811

_oxford_structure_analysis_title 'medium in Fm-3m'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H52.00 Hf6 O32'

# Given Formula = C150 H96 Hf18 O96 
# Dc =      2.31 Fooo =  12240.00 Mu =    182.06 M =   6647.17
# Found Formula = C84 H52.00 Hf6 O32 
# Dc =      0.92 FOOO =   4976.00 Mu =     61.33 M =   2644.26

_chemical_formula_sum            'C84 H52.00 Hf6 O32'
_chemical_compound_source        ?
_chemical_melting_point          ?

_exptl_crystal_description       octahedron
_exptl_crystal_colour            colourless

_diffrn_ambient_temperature      120

#end of refcif 
_cell_length_a                   26.74515(8)
_cell_length_b                   26.74515(8)
_cell_length_c                   26.74515(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19130.89(17)

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_int_tables_number      225

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .
_symmetry_space_group_name_Hall  '-F 4 2 3'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
y,z,x
-y,-z,-x
y,z+1/2,x+1/2
-y,-z+1/2,-x+1/2
y+1/2,z,x+1/2
-y+1/2,-z,-x+1/2
y+1/2,z+1/2,x
-y+1/2,-z+1/2,-x
z,x,y
-z,-x,-y
z,x+1/2,y+1/2
-z,-x+1/2,-y+1/2
z+1/2,x,y+1/2
-z+1/2,-x,-y+1/2
z+1/2,x+1/2,y
-z+1/2,-x+1/2,-y
x,y,-z
-x,-y,z
x,y+1/2,-z+1/2
-x,-y+1/2,z+1/2
x+1/2,y,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y+1/2,-z
-x+1/2,-y+1/2,z
y,z,-x
-y,-z,x
y,z+1/2,-x+1/2
-y,-z+1/2,x+1/2
y+1/2,z,-x+1/2
-y+1/2,-z,x+1/2
y+1/2,z+1/2,-x
-y+1/2,-z+1/2,x
z,x,-y
-z,-x,y
z,x+1/2,-y+1/2
-z,-x+1/2,y+1/2
z+1/2,x,-y+1/2
-z+1/2,-x,y+1/2
z+1/2,x+1/2,-y
-z+1/2,-x+1/2,y
y,-z,-x
-y,z,x
y,-z+1/2,-x+1/2
-y,z+1/2,x+1/2
y+1/2,-z,-x+1/2
-y+1/2,z,x+1/2
y+1/2,-z+1/2,-x
-y+1/2,z+1/2,x
z,-x,-y
-z,x,y
z,-x+1/2,-y+1/2
-z,x+1/2,y+1/2
z+1/2,-x,-y+1/2
-z+1/2,x,y+1/2
z+1/2,-x+1/2,-y
-z+1/2,x+1/2,y
-z,x,-y
z,-x,y
-z,x+1/2,-y+1/2
z,-x+1/2,y+1/2
-z+1/2,x,-y+1/2
z+1/2,-x,y+1/2
-z+1/2,x+1/2,-y
z+1/2,-x+1/2,y
-x,y,-z
x,-y,z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
-x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
-y,z,-x
y,-z,x
-y,z+1/2,-x+1/2
y,-z+1/2,x+1/2
-y+1/2,z,-x+1/2
y+1/2,-z,x+1/2
-y+1/2,z+1/2,-x
y+1/2,-z+1/2,x
x,-y,-z
-x,y,z
x,-y+1/2,-z+1/2
-x,y+1/2,z+1/2
x+1/2,-y,-z+1/2
-x+1/2,y,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
y,x,z
-y,-x,-z
y,x+1/2,z+1/2
-y,-x+1/2,-z+1/2
y+1/2,x,z+1/2
-y+1/2,-x,-z+1/2
y+1/2,x+1/2,z
-y+1/2,-x+1/2,-z
z,y,x
-z,-y,-x
z,y+1/2,x+1/2
-z,-y+1/2,-x+1/2
z+1/2,y,x+1/2
-z+1/2,-y,-x+1/2
z+1/2,y+1/2,x
-z+1/2,-y+1/2,-x
x,z,y
-x,-z,-y
x,z+1/2,y+1/2
-x,-z+1/2,-y+1/2
x+1/2,z,y+1/2
-x+1/2,-z,-y+1/2
x+1/2,z+1/2,y
-x+1/2,-z+1/2,-y
y,x,-z
-y,-x,z
y,x+1/2,-z+1/2
-y,-x+1/2,z+1/2
y+1/2,x,-z+1/2
-y+1/2,-x,z+1/2
y+1/2,x+1/2,-z
-y+1/2,-x+1/2,z
z,y,-x
-z,-y,x
z,y+1/2,-x+1/2
-z,-y+1/2,x+1/2
z+1/2,y,-x+1/2
-z+1/2,-y,x+1/2
z+1/2,y+1/2,-x
-z+1/2,-y+1/2,x
x,z,-y
-x,-z,y
x,z+1/2,-y+1/2
-x,-z+1/2,y+1/2
x+1/2,z,-y+1/2
-x+1/2,-z,y+1/2
x+1/2,z+1/2,-y
-x+1/2,-z+1/2,y
-z,y,-x
z,-y,x
-z,y+1/2,-x+1/2
z,-y+1/2,x+1/2
-z+1/2,y,-x+1/2
z+1/2,-y,x+1/2
-z+1/2,y+1/2,-x
z+1/2,-y+1/2,x
-x,z,-y
x,-z,y
-x,z+1/2,-y+1/2
x,-z+1/2,y+1/2
-x+1/2,z,-y+1/2
x+1/2,-z,y+1/2
-x+1/2,z+1/2,-y
x+1/2,-z+1/2,y
x,-z,-y
-x,z,y
x,-z+1/2,-y+1/2
-x,z+1/2,y+1/2
x+1/2,-z,-y+1/2
-x+1/2,z,y+1/2
x+1/2,-z+1/2,-y
-x+1/2,z+1/2,y
y,-x,-z
-y,x,z
y,-x+1/2,-z+1/2
-y,x+1/2,z+1/2
y+1/2,-x,-z+1/2
-y+1/2,x,z+1/2
y+1/2,-x+1/2,-z
-y+1/2,x+1/2,z
z,-y,-x
-z,y,x
z,-y+1/2,-x+1/2
-z,y+1/2,x+1/2
z+1/2,-y,-x+1/2
-z+1/2,y,x+1/2
z+1/2,-y+1/2,-x
-z+1/2,y+1/2,x
-y,x,-z
y,-x,z
-y,x+1/2,-z+1/2
y,-x+1/2,z+1/2
-y+1/2,x,-z+1/2
y+1/2,-x,z+1/2
-y+1/2,x+1/2,-z
y+1/2,-x+1/2,z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hf -6.1794 4.9776 29.1440 1.8326 15.1726 9.5999 14.7586 0.2751 4.3001 72.0290
8.5815 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4
_chemical_formula_weight         2644.26


_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_temperature    120
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_max          0.050

_exptl_crystal_density_diffrn    0.918
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             4976
_exptl_absorpt_coefficient_mu    6.133

# Sheldrick geometric approximatio 0.74 0.74 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.74
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       ω/2θ

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44943
_reflns_number_total             1059
_diffrn_reflns_av_R_equivalents  0.083
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1059 
# Theoretical number of reflections is about 1662 


_diffrn_reflns_theta_min         3.305
_diffrn_reflns_theta_max         75.877
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        75.877
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_reflns_limit_h_min              0
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              23
_reflns_limit_l_min              2
_reflns_limit_l_max              33

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -1.81
_refine_diff_density_max         1.08


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         1049
_refine_ls_number_restraints     95
_refine_ls_number_parameters     45
_oxford_refine_ls_R_factor_ref   0.0385
_refine_ls_wR_factor_ref         0.1017
_refine_ls_goodness_of_fit_ref   1.0529
_refine_ls_shift/su_max          0.0018437
_refine_ls_shift/su_mean         0.0000993


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1049
_refine_ls_R_factor_all          0.0385
_refine_ls_wR_factor_all         0.1017

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1013
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_gt          0.1001


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Hf1 Hf 0.091830(13) 1.0000 0.0000 0.0096 1.0000 Uani S T . . . .
O1 O 0.0454(2) 0.9546(2) -0.0454(2) 0.0585 1.0000 Uani S T . . . .
O2 O 0.13262(13) 1.0000 0.07203(13) 0.0289 1.0000 Uani S TU . . . .
C1 C 0.11677(17) 1.0000 0.11677(17) 0.0278 1.0000 Uani S TU . . . .
C2 C 0.15631(19) 1.0000 0.15631(19) 0.0379 1.0000 Uani S TU . . . .
C3 C 0.2057(3) 1.0126(3) 0.1438(3) 0.0525 0.5000 Uani . U . . . .
C4 C 0.2420(3) 1.0128(3) 0.1812(3) 0.0582 0.5000 Uani . U . . . .
C5 C 0.2303(2) 1.0000 0.2303(2) 0.0518 1.0000 Uani S TU . . . .
H181 H 0.0631 0.9369 -0.0631 0.0462 0.5000 Uiso RS . . . . .
H31 H 0.2151 1.0166 0.1098 0.0447 0.5000 Uiso R . . . . .
H41 H 0.2761 1.0167 0.1722 0.0451 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.019189(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hf1 . Hf1 145_555 3.4733(5) yes
Hf1 . Hf1 170_665 3.4733(5) yes
Hf1 . O1 . 2.119(4) yes
Hf1 . O2 . 2.214(3) yes
O1 . H181 . 0.820 no
O2 . C1 . 1.269(5) yes
C1 . C2 . 1.496(9) yes
C2 . C3 74_575 1.404(9) yes
C2 . C3 105_555 1.404(9) yes
C2 . C3 146_575 1.404(9) yes
C2 . C3 . 1.404(9) yes
C3 . C4 74_575 1.551(10) yes
C3 . H31 74_575 1.225 no
C3 . C4 . 1.395(9) yes
C3 . H31 . 0.950 no
C4 . H41 74_575 1.230 no
C4 . C5 . 1.392(9) yes
C4 . H41 . 0.950 no
C5 . C5 110_575 1.491(15) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Hf1 145_555 Hf1 . Hf1 170_665 60.000 yes
Hf1 145_555 Hf1 . O1 . 34.97(14) yes
Hf1 170_665 Hf1 . O1 . 89.5(2) yes
Hf1 145_555 Hf1 . O2 . 164.52(9) yes
Hf1 170_665 Hf1 . O2 . 110.39(6) yes
O1 . Hf1 . O2 . 141.94(4) yes
Hf1 57_566 O1 . Hf1 . 110.1(3) yes
Hf1 57_566 O1 . Hf1 33_465 110.1(3) yes
Hf1 . O1 . Hf1 33_465 110.1(3) yes
Hf1 57_566 O1 . H181 . 108.9 no
Hf1 . O1 . H181 . 108.9 no
Hf1 33_465 O1 . H181 . 108.9 no
Hf1 . O2 . C1 . 131.0(3) yes
O2 . C1 . O2 105_555 129.0(6) yes
O2 . C1 . C2 . 115.5(3) yes
O2 105_555 C1 . C2 . 115.5(3) yes
C1 . C2 . C3 74_575 119.8(4) yes
C1 . C2 . C3 105_555 119.8(4) yes
C3 74_575 C2 . C3 105_555 120.5(8) yes
C1 . C2 . C3 146_575 119.8(4) yes
C3 74_575 C2 . C3 146_575 113.1(8) yes
C3 105_555 C2 . C3 146_575 27.7(6) yes
C1 . C2 . C3 . 119.8(4) yes
C3 74_575 C2 . C3 . 27.7(6) yes
C3 105_555 C2 . C3 . 113.1(8) yes
C3 146_575 C2 . C3 . 120.5(8) yes
C4 74_575 C3 . H31 74_575 94.1 no
C4 74_575 C3 . C2 . 109.3(7) yes
H31 74_575 C3 . C2 . 102.6 no
C4 74_575 C3 . C4 . 26.1(6) yes
H31 74_575 C3 . C4 . 113.1 no
C2 . C3 . C4 . 119.0(7) yes
C4 74_575 C3 . H31 . 120.1 no
H31 74_575 C3 . H31 . 46.1 no
C2 . C3 . H31 . 120.4 no
C4 . C3 . H31 . 120.1 no
C3 74_575 C4 . H41 74_575 93.3 no
C3 74_575 C4 . C3 . 25.7(6) yes
H41 74_575 C4 . C3 . 112.0 no
C3 74_575 C4 . C5 . 111.2(7) yes
H41 74_575 C4 . C5 . 101.2 no
C3 . C4 . C5 . 121.3(8) yes
C3 74_575 C4 . H41 . 119.1 no
H41 74_575 C4 . H41 . 46.3 no
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 118.9 no
C5 110_575 C5 . C4 . 120.5(4) yes
C5 110_575 C5 . C4 105_555 120.5(4) yes
C4 . C5 . C4 105_555 111.4(8) yes
C5 110_575 C5 . C4 146_575 120.5(4) yes
C4 . C5 . C4 146_575 119.0(8) yes
C4 105_555 C5 . C4 146_575 28.4(6) yes
C5 110_575 C5 . C4 74_575 120.5(4) yes
C4 . C5 . C4 74_575 28.4(6) yes
C4 105_555 C5 . C4 74_575 119.0(8) yes
C4 146_575 C5 . C4 74_575 111.4(8) yes
C3 74_575 H31 . C3 . 33.1 no
C4 74_575 H41 . C4 . 33.4 no



