# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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-3
_database_code_depnum_ccdc_archive 'CCDC 2026191'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2020-08-31 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_audit_creation_date             2020-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C256 H224 Hf24 N16 O128)'
_chemical_formula_sum            'C32 H28 Hf3 N2 O16'
_chemical_formula_weight         1232.03
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -6.1794 4.9776 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_H-M_alt        'F m m m'
_space_group_name_Hall           '-F 2 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x, y+1/2, z+1/2'
'-x, -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+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'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x, -y+1/2, -z+1/2'
'x, 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+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'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'

_cell_length_a                   13.3952(3)
_cell_length_b                   30.9940(4)
_cell_length_c                   30.0265(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12466.1(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5622
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      77.0520
_cell_measurement_theta_min      3.8800
_shelx_estimated_absorpt_T_max   0.256
_shelx_estimated_absorpt_T_min   0.256
_exptl_absorpt_coefficient_mu    9.376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11175
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.531
_diffrn_reflns_theta_min         5.605
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  23.00   0.50    3.00    --    0.90  13.00 -57.00   50
  2  ω     60.00  85.00   0.50    8.50    --  105.10 -13.00 130.00   50
  3  ω    161.00 186.00   0.50    8.50    --  105.10  13.00 -57.00   50
  4  ω    -32.00  34.00   0.50    3.00    --    0.90  82.00 -90.00  132
  5  ω     -7.00  37.00   0.50    3.00    --    0.90  82.00   0.00   88
  6  ω     40.00 139.00   0.50    8.50    --  105.10 -82.00  30.00  198
  7  ω     16.00 127.00   0.50    8.50    --  105.10 -38.00 120.00  222
  8  ω    108.00 175.00   0.50    8.50    --  105.10  38.00 -90.00  134
  9  ω     64.00 111.00   0.50    8.50    --  105.10 -57.00 -30.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3116
_reflns_number_total             3423
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         3.469
_refine_diff_density_min         -2.397
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3423
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.159
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0848P)²+59.4349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1249
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(O3') \\sim Ueq: with sigma of 0.03 and sigma for
terminal atoms of 0.06
Uanis(O3') \\sim Ueq, Uanis(O3) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
3. Rigid body (RIGU) restrains
 Hf1, O4, Hf2, O3'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3', O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: H6B(0.5) H5A(0.5) H5B(0.5) O3'(0.16667) H3'(0.16667) O3(0.33335)
 H3A(0.33335)
5.a Riding coordinates:
 O6(H6A,H6B), O5(H5A,H5B)
5.b Ternary CH refined with riding coordinates:
 O3'(H3'), O4(H4A), O3(H3A)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Hf1 Hf 0.5000 0.5000 0.41841(2) 0.02515(14) Uani 1 4 d S TU P . .
Hf2 Hf 0.63143(2) 0.55667(2) 0.5000 0.02756(14) Uani 1 2 d S TU P A .
O2 O 0.4018(3) 0.45707(9) 0.38022(9) 0.0301(6) Uani 1 1 d . . . . .
O6 O 0.6230(5) 0.62698(15) 0.5000 0.0522(15) Uani 1 2 d S T P . .
H6A H 0.5622 0.6348 0.5000 0.078 Uiso 1 2 d RS T P A .
H6B H 0.6462 0.6367 0.4756 0.078 Uiso 0.5 1 d R . . . .
O5 O 0.7917(4) 0.55508(18) 0.5000 0.0453(13) Uani 1 2 d S T P . .
H5A H 0.8305 0.5548 0.5224 0.068 Uiso 0.5 1 d R . . A .
H5B H 0.8305 0.5548 0.4776 0.068 Uiso 0.5 1 d R . . . .
O1 O 0.3177(3) 0.42101(12) 0.43278(11) 0.0480(10) Uani 1 1 d . . . . .
N1 N 0.2500 0.2500 0.29568(16) 0.0267(10) Uani 1 2 d S T P . .
C2 C 0.2721(4) 0.32608(12) 0.30188(13) 0.0282(9) Uani 1 1 d . . . . .
C3 C 0.3352(4) 0.35905(13) 0.28860(13) 0.0288(9) Uani 1 1 d . . . . .
H3 H 0.3632 0.3585 0.2603 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3469(4) 0.42688(15) 0.39389(15) 0.0340(10) Uani 1 1 d . . . . .
C5 C 0.3146(4) 0.39341(13) 0.36009(14) 0.0314(10) Uani 1 1 d . . . . .
C4 C 0.3570(4) 0.39303(15) 0.31743(15) 0.0309(9) Uani 1 1 d . . . . .
H4 H 0.3992 0.4152 0.3084 0.037 Uiso 1 1 calc R . . . .
C1 C 0.2548(4) 0.28728(12) 0.27319(13) 0.0269(8) Uani 1 1 d . . . . .
C7 C 0.2298(5) 0.32714(15) 0.34390(16) 0.0413(12) Uani 1 1 d . . . . .
H7 H 0.1868 0.3052 0.3527 0.050 Uiso 1 1 calc R . . . .
C6 C 0.2512(5) 0.36075(16) 0.37299(15) 0.0429(12) Uani 1 1 d . . . . .
H6 H 0.2226 0.3612 0.4012 0.051 Uiso 1 1 calc R . . . .
O3' O 0.6046(10) 0.5000 0.4638(4) 0.0221(12) Uani 0.3333 2 d S TU P A 1
H3' H 0.6636 0.5000 0.4446 0.033 Uiso 0.3333 2 calc RS T P A 1
O4 O 0.5000 0.55678(19) 0.4607(2) 0.0515(12) Uani 1 2 d S TU P A .
H4A H 0.5000 0.5826 0.4418 0.077 Uiso 1 2 calc RS T P . .
O3 O 0.6451(5) 0.5000 0.4590(2) 0.0309(13) Uani 0.6667 2 d S TU P A 2
H3A H 0.7053 0.5000 0.4405 0.046 Uiso 0.6667 2 calc RS T 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
Hf1 Hf2 3.4908(3) . ?
Hf1 Hf2 3.4908(3) 19_565 ?
Hf1 O2 2.195(3) . ?
Hf1 O2 2.195(3) 19_565 ?
Hf1 O2 2.195(3) 20_655 ?
Hf1 O2 2.195(3) 2_665 ?
Hf1 O3' 1.955(12) . ?
Hf1 O3' 1.955(12) 2_665 ?
Hf1 O4 2.170(5) . ?
Hf1 O4 2.170(5) 2_665 ?
Hf1 O3 2.294(7) 2_665 ?
Hf1 O3 2.294(7) . ?
Hf2 Hf1 3.4908(3) 17_666 ?
Hf2 O6 2.182(5) . ?
Hf2 O5 2.147(6) . ?
Hf2 O1 2.240(3) 2_665 ?
Hf2 O1 2.240(3) 17_666 ?
Hf2 O3' 2.096(7) 18_556 ?
Hf2 O3' 2.096(7) . ?
Hf2 O4 2.119(4) 18_556 ?
Hf2 O4 2.119(4) . ?
Hf2 O3 2.152(4) . ?
Hf2 O3 2.152(4) 18_556 ?
O2 C8 1.259(6) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8501 . ?
O5 H5A 0.8499 . ?
O5 H5B 0.8499 . ?
O1 Hf2 2.240(3) 17_666 ?
O1 C8 1.245(6) . ?
N1 C1 1.340(4) 14 ?
N1 C1 1.340(5) . ?
C2 C3 1.385(6) . ?
C2 C1 1.498(5) . ?
C2 C7 1.383(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(6) . ?
C8 C5 1.514(6) . ?
C5 C4 1.401(6) . ?
C5 C6 1.377(7) . ?
C4 H4 0.9300 . ?
C1 C1 1.399(8) 11 ?
C7 H7 0.9300 . ?
C7 C6 1.389(6) . ?
C6 H6 0.9300 . ?
O3' Hf2 2.096(7) 19_565 ?
O3' H3' 0.9800 . ?
O4 Hf2 2.119(4) 3_656 ?
O4 H4A 0.9800 . ?
O3 Hf2 2.152(4) 19_565 ?
O3 H3A 0.9800 . ?

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
Hf2 Hf1 Hf2 60.418(10) . 19_565 ?
O2 Hf1 Hf2 111.68(9) 20_655 . ?
O2 Hf1 Hf2 111.34(8) . 19_565 ?
O2 Hf1 Hf2 76.07(8) 20_655 19_565 ?
O2 Hf1 Hf2 111.34(8) 19_565 . ?
O2 Hf1 Hf2 166.92(8) . . ?
O2 Hf1 Hf2 111.68(9) 2_665 19_565 ?
O2 Hf1 Hf2 76.07(8) 2_665 . ?
O2 Hf1 Hf2 166.93(8) 19_565 19_565 ?
O2 Hf1 O2 73.67(18) . 20_655 ?
O2 Hf1 O2 117.00(16) 20_655 19_565 ?
O2 Hf1 O2 73.67(18) 2_665 19_565 ?
O2 Hf1 O2 117.00(16) . 2_665 ?
O2 Hf1 O2 74.65(17) . 19_565 ?
O2 Hf1 O2 74.65(17) 2_665 20_655 ?
O2 Hf1 O3 141.77(9) 2_665 2_665 ?
O2 Hf1 O3 76.70(17) 2_665 . ?
O2 Hf1 O3 141.77(9) . . ?
O2 Hf1 O3 141.77(9) 20_655 2_665 ?
O2 Hf1 O3 141.77(9) 19_565 . ?
O2 Hf1 O3 76.70(17) 19_565 2_665 ?
O2 Hf1 O3 76.70(17) . 2_665 ?
O2 Hf1 O3 76.70(17) 20_655 . ?
O3' Hf1 Hf2 82.6(3) 2_665 . ?
O3' Hf1 Hf2 31.69(11) . 19_565 ?
O3' Hf1 Hf2 31.69(11) . . ?
O3' Hf1 Hf2 82.6(3) 2_665 19_565 ?
O3' Hf1 O2 86.3(3) 2_665 19_565 ?
O3' Hf1 O2 86.3(3) 2_665 . ?
O3' Hf1 O2 142.56(9) 2_665 20_655 ?
O3' Hf1 O2 142.56(9) 2_665 2_665 ?
O3' Hf1 O2 86.3(3) . 20_655 ?
O3' Hf1 O2 142.56(9) . . ?
O3' Hf1 O2 86.3(3) . 2_665 ?
O3' Hf1 O2 142.56(9) . 19_565 ?
O3' Hf1 O3' 91.5(8) 2_665 . ?
O3' Hf1 O4 65.9(2) 2_665 . ?
O3' Hf1 O4 65.9(2) . . ?
O3' Hf1 O4 65.9(2) . 2_665 ?
O3' Hf1 O4 65.9(2) 2_665 2_665 ?
O4 Hf1 Hf2 35.04(9) 2_665 19_565 ?
O4 Hf1 Hf2 89.84(17) . 19_565 ?
O4 Hf1 Hf2 35.04(9) . . ?
O4 Hf1 Hf2 89.84(17) 2_665 . ?
O4 Hf1 O2 79.29(17) . 2_665 ?
O4 Hf1 O2 142.88(9) 2_665 19_565 ?
O4 Hf1 O2 142.88(9) . 20_655 ?
O4 Hf1 O2 142.88(9) 2_665 2_665 ?
O4 Hf1 O2 142.88(9) . . ?
O4 Hf1 O2 79.29(17) 2_665 . ?
O4 Hf1 O2 79.29(17) . 19_565 ?
O4 Hf1 O2 79.29(17) 2_665 20_655 ?
O4 Hf1 O4 108.4(4) . 2_665 ?
O4 Hf1 O3 71.87(12) 2_665 . ?
O4 Hf1 O3 71.87(12) 2_665 2_665 ?
O4 Hf1 O3 71.87(12) . . ?
O4 Hf1 O3 71.87(12) . 2_665 ?
O3 Hf1 Hf2 93.10(17) 2_665 19_565 ?
O3 Hf1 Hf2 36.85(10) . . ?
O3 Hf1 Hf2 93.10(17) 2_665 . ?
O3 Hf1 Hf2 36.85(11) . 19_565 ?
O3 Hf1 O3 115.8(4) . 2_665 ?
Hf1 Hf2 Hf1 89.139(11) 17_666 . ?
O6 Hf2 Hf1 118.45(10) . . ?
O6 Hf2 Hf1 118.45(10) . 17_666 ?
O6 Hf2 O1 72.99(12) . 17_666 ?
O6 Hf2 O1 72.99(12) . 2_665 ?
O5 Hf2 Hf1 119.51(9) . 17_666 ?
O5 Hf2 Hf1 119.51(9) . . ?
O5 Hf2 O6 94.3(2) . . ?
O5 Hf2 O1 72.71(12) . 2_665 ?
O5 Hf2 O1 72.71(12) . 17_666 ?
O5 Hf2 O3 84.0(2) . . ?
O5 Hf2 O3 84.0(2) . 18_556 ?
O1 Hf2 Hf1 71.12(9) 2_665 . ?
O1 Hf2 Hf1 160.26(9) 2_665 17_666 ?
O1 Hf2 Hf1 71.12(9) 17_666 17_666 ?
O1 Hf2 Hf1 160.26(9) 17_666 . ?
O1 Hf2 O1 128.61(18) 17_666 2_665 ?
O3' Hf2 Hf1 81.7(3) . 17_666 ?
O3' Hf2 Hf1 81.7(3) 18_556 . ?
O3' Hf2 Hf1 29.3(3) 18_556 17_666 ?
O3' Hf2 Hf1 29.3(3) . . ?
O3' Hf2 O6 145.9(3) 18_556 . ?
O3' Hf2 O6 145.9(3) . . ?
O3' Hf2 O5 98.8(4) 18_556 . ?
O3' Hf2 O5 98.8(4) . . ?
O3' Hf2 O1 141.1(3) . 17_666 ?
O3' Hf2 O1 141.1(3) 18_556 2_665 ?
O3' Hf2 O1 81.0(3) . 2_665 ?
O3' Hf2 O1 81.0(3) 18_556 17_666 ?
O3' Hf2 O3' 62.4(6) . 18_556 ?
O3' Hf2 O4 98.5(4) . 18_556 ?
O3' Hf2 O4 64.6(4) 18_556 18_556 ?
O3' Hf2 O4 64.6(4) . . ?
O3' Hf2 O4 98.5(4) 18_556 . ?
O4 Hf2 Hf1 88.42(17) . 17_666 ?
O4 Hf2 Hf1 36.02(13) . . ?
O4 Hf2 Hf1 36.02(13) 18_556 17_666 ?
O4 Hf2 Hf1 88.42(17) 18_556 . ?
O4 Hf2 O6 87.4(2) . . ?
O4 Hf2 O6 87.4(2) 18_556 . ?
O4 Hf2 O5 146.16(14) . . ?
O4 Hf2 O5 146.16(14) 18_556 . ?
O4 Hf2 O1 75.6(2) 18_556 17_666 ?
O4 Hf2 O1 75.6(2) . 2_665 ?
O4 Hf2 O1 138.93(17) . 17_666 ?
O4 Hf2 O1 138.93(17) 18_556 2_665 ?
O4 Hf2 O4 67.6(3) 18_556 . ?
O4 Hf2 O3 75.7(2) . . ?
O4 Hf2 O3 75.7(2) 18_556 18_556 ?
O4 Hf2 O3 113.0(3) . 18_556 ?
O4 Hf2 O3 113.0(3) 18_556 . ?
O3 Hf2 Hf1 91.91(17) 18_556 . ?
O3 Hf2 Hf1 39.74(18) 18_556 17_666 ?
O3 Hf2 Hf1 39.74(18) . . ?
O3 Hf2 Hf1 91.91(17) . 17_666 ?
O3 Hf2 O6 145.03(16) 18_556 . ?
O3 Hf2 O6 145.03(16) . . ?
O3 Hf2 O1 137.8(2) 18_556 2_665 ?
O3 Hf2 O1 73.21(19) 18_556 17_666 ?
O3 Hf2 O1 137.8(2) . 17_666 ?
O3 Hf2 O1 73.21(19) . 2_665 ?
O3 Hf2 O3 69.7(3) . 18_556 ?
C8 O2 Hf1 129.1(3) . . ?
Hf2 O6 H6A 109.5 . . ?
Hf2 O6 H6B 109.5 . . ?
H6A O6 H6B 104.5 . . ?
Hf2 O5 H5A 127.8 . . ?
Hf2 O5 H5B 127.8 . . ?
H5A O5 H5B 104.5 . . ?
C8 O1 Hf2 134.8(3) . 17_666 ?
C1 N1 C1 119.5(5) 14 . ?
C3 C2 C1 121.4(4) . . ?
C7 C2 C3 119.7(4) . . ?
C7 C2 C1 118.7(4) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
O2 C8 C5 117.2(4) . . ?
O1 C8 O2 126.7(4) . . ?
O1 C8 C5 116.0(4) . . ?
C4 C5 C8 120.2(4) . . ?
C6 C5 C8 119.4(4) . . ?
C6 C5 C4 120.1(4) . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C1 C2 114.2(4) . . ?
N1 C1 C1 119.8(3) . 11 ?
C1 C1 C2 126.0(2) 11 . ?
C2 C7 H7 119.8 . . ?
C2 C7 C6 120.5(4) . . ?
C6 C7 H7 119.8 . . ?
C5 C6 C7 120.1(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
Hf1 O3' Hf2 119.0(4) . . ?
Hf1 O3' Hf2 119.0(4) . 19_565 ?
Hf1 O3' H3' 99.6 . . ?
Hf2 O3' Hf2 113.8(5) . 19_565 ?
Hf2 O3' H3' 99.6 . . ?
Hf2 O3' H3' 99.6 19_565 . ?
Hf1 O4 H4A 108.9 . . ?
Hf2 O4 Hf1 108.94(17) 3_656 . ?
Hf2 O4 Hf1 108.94(17) . . ?
Hf2 O4 Hf2 112.4(3) . 3_656 ?
Hf2 O4 H4A 108.9 . . ?
Hf2 O4 H4A 108.9 3_656 . ?
Hf1 O3 H3A 113.3 . . ?
Hf2 O3 Hf1 103.4(2) 19_565 . ?
Hf2 O3 Hf1 103.4(2) . . ?
Hf2 O3 Hf2 109.4(3) . 19_565 ?
Hf2 O3 H3A 113.3 . . ?
Hf2 O3 H3A 113.3 19_565 . ?

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
Hf1 O2 C8 O1 18.4(8) . . . . ?
Hf1 O2 C8 C5 -159.9(3) . . . . ?
Hf2 O1 C8 O2 -19.9(9) 17_666 . . . ?
Hf2 O1 C8 C5 158.5(4) 17_666 . . . ?
O2 C8 C5 C4 9.4(7) . . . . ?
O2 C8 C5 C6 -177.3(5) . . . . ?
O1 C8 C5 C4 -169.2(5) . . . . ?
O1 C8 C5 C6 4.1(8) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C2 C7 C6 C5 0.2(9) . . . . ?
C3 C2 C1 N1 140.1(4) . . . . ?
C3 C2 C1 C1 -39.0(9) . . . 11 ?
C3 C2 C7 C6 -0.8(8) . . . . ?
C8 C5 C4 C3 172.5(4) . . . . ?
C8 C5 C6 C7 -172.7(5) . . . . ?
C4 C5 C6 C7 0.6(9) . . . . ?
C1 N1 C1 C2 -173.1(5) 14 . . . ?
C1 N1 C1 C1 6.1(4) 14 . . 11 ?
C1 C2 C3 C4 -174.4(4) . . . . ?
C1 C2 C7 C6 174.3(5) . . . . ?
C7 C2 C3 C4 0.6(7) . . . . ?
C7 C2 C1 N1 -34.9(6) . . . . ?
C7 C2 C1 C1 146.0(6) . . . 11 ?
C6 C5 C4 C3 -0.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
