# 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-2
_database_code_depnum_ccdc_archive 'CCDC 2026190'
loop_
_audit_author_name
_audit_author_address
'Kun Wu'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2020-08-30 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 H24 Hf3 N2 O16'
_chemical_formula_weight         1228.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Hf C H O N'
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      tetragonal
_space_group_IT_number           141
_space_group_name_H-M_alt        'I 41/a m d'
_space_group_name_Hall           '-I 4bd 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'

_cell_length_a                   14.92550(10)
_cell_length_b                   14.92550(10)
_cell_length_c                   61.0560(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13601.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13504
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.0460
_cell_measurement_theta_min      4.4090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41319
_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            'light colourless'
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             4592
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            20579
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.278
_diffrn_reflns_theta_min         4.433
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  50.18   0.38    0.38    --    2.20  58.00 133.00  111
  2  ω     49.00  87.00   0.38    1.00    --  106.30 -58.00  -7.00  100
  3  ω     90.00 155.74   0.38    1.00    --  106.30  66.00 -23.00  173
  4  ω    -40.00  30.30   0.38    0.38    --   -2.20 -82.00 150.00  185
  5  ω     17.00  85.02   0.38    1.00    --  106.30 -38.00  30.00  179
  6  ω     95.00 128.82   0.38    1.00    --  106.30 -38.00  30.00   89
  7  ω     18.00 129.34   0.38    1.00    --  106.30 -38.00-180.00  293
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0322788000
_diffrn_orient_matrix_UB_12      -0.0980528000
_diffrn_orient_matrix_UB_13      0.0004326000
_diffrn_orient_matrix_UB_21      0.0636951000
_diffrn_orient_matrix_UB_22      0.0223455000
_diffrn_orient_matrix_UB_23      0.0190722000
_diffrn_orient_matrix_UB_31      -0.0745652000
_diffrn_orient_matrix_UB_32      -0.0233156000
_diffrn_orient_matrix_UB_33      0.0165034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3731
_reflns_number_total             3879
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.147
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         3879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+43.7841P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1107
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Ternary CH refined with riding coordinates:
 O3(H3), O4(H4)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4A), C3(H3A), C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.7500 0.41503(2) 0.01456(11) Uani 1 4 d S T P . .
Hf2 Hf 0.38209(2) 0.63209(2) 0.3750 0.02040(11) Uani 1 2 d S T P . .
O3 O 0.40002(18) 0.7500 0.39213(4) 0.0152(5) Uani 1 2 d S T P . .
H3 H 0.3466 0.7500 0.4016 0.018 Uiso 1 2 calc RS T P . .
O4 O 0.5000 0.6114(2) 0.39666(4) 0.0190(6) Uani 1 2 d S T P . .
H4 H 0.5000 0.5572 0.4058 0.023 Uiso 1 2 calc RS T P . .
O2 O 0.58931(14) 0.83733(16) 0.43352(4) 0.0215(5) Uani 1 1 d . . . . .
O1 O 0.67142(17) 0.90710(19) 0.40781(4) 0.0316(6) Uani 1 1 d . . . . .
O5 O 0.3874(2) 0.4865(2) 0.37638(4) 0.0423(8) Uani 1 1 d . . . . .
H5A H 0.3862 0.4533 0.3877 0.064 Uiso 1 1 d GR . . . .
H5B H 0.3911 0.4499 0.3657 0.064 Uiso 1 1 d GR . . . .
N1 N 1.0000 0.9871(3) 0.47781(6) 0.0248(8) Uani 1 2 d S T P . .
C5 C 0.7141(2) 0.9242(2) 0.44437(5) 0.0233(6) Uani 1 1 d . . . . .
C8 C 0.6525(2) 0.8870(2) 0.42720(6) 0.0233(6) Uani 1 1 d . . . . .
C2 C 0.84250(19) 0.9772(2) 0.47465(5) 0.0251(7) Uani 1 1 d . . . . .
C4 C 0.7116(2) 0.8899(2) 0.46559(5) 0.0257(6) Uani 1 1 d . . . . .
H4A H 0.6677 0.8489 0.4696 0.031 Uiso 1 1 calc R . . . .
C1 C 0.92235(19) 0.9927(2) 0.48859(5) 0.0243(6) Uani 1 1 d . . . . .
C3 C 0.7759(2) 0.9179(3) 0.48079(5) 0.0285(7) Uani 1 1 d . . . . .
H3A H 0.7738 0.8965 0.4951 0.034 Uiso 1 1 calc R . . . .
C7 C 0.8416(2) 1.0139(3) 0.45392(5) 0.0341(8) Uani 1 1 d . . . . .
H7 H 0.8845 1.0563 0.4501 0.041 Uiso 1 1 calc R . . . .
C6 C 0.7773(3) 0.9883(3) 0.43871(6) 0.0351(9) Uani 1 1 d . . . . .
H6 H 0.7766 1.0140 0.4248 0.042 Uiso 1 1 calc R . . . .


_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 3.4883(2) . ?
Hf1 Hf2 3.4884(2) 28_656 ?
Hf1 Hf2 3.4884(2) 19_576 ?
Hf1 Hf2 3.4884(2) 10_564 ?
Hf1 O3 2.045(3) 10_564 ?
Hf1 O3 2.045(3) . ?
Hf1 O4 2.353(3) 10_564 ?
Hf1 O4 2.353(3) . ?
Hf1 O2 2.179(2) 22_655 ?
Hf1 O2 2.180(2) . ?
Hf1 O2 2.179(2) 29_565 ?
Hf1 O2 2.179(2) 10_564 ?
Hf2 Hf1 3.4884(2) 19_576 ?
Hf2 Hf2 3.5199(3) 28_656 ?
Hf2 Hf2 3.5199(3) 19_576 ?
Hf2 O3 2.0648(13) . ?
Hf2 O3 2.0649(13) 28_656 ?
Hf2 O4 2.2229(16) 19_576 ?
Hf2 O4 2.2228(16) . ?
Hf2 O1 2.234(2) 8_665 ?
Hf2 O1 2.234(2) 10_564 ?
Hf2 O5 2.177(3) . ?
Hf2 O5 2.177(3) 15_445 ?
O3 Hf2 2.0648(13) 19_576 ?
O3 H3 0.9830 . ?
O4 Hf2 2.2228(16) 28_656 ?
O4 H4 0.9830 . ?
O2 C8 1.260(4) . ?
O1 Hf2 2.234(2) 10_564 ?
O1 C8 1.254(4) . ?
O5 H5A 0.8516 . ?
O5 H5B 0.8509 . ?
N1 C1 1.335(3) 22_755 ?
N1 C1 1.335(3) . ?
C5 C8 1.501(4) . ?
C5 C4 1.393(4) . ?
C5 C6 1.387(5) . ?
C2 C1 1.483(4) . ?
C2 C3 1.383(5) . ?
C2 C7 1.379(5) . ?
C4 H4A 0.9300 . ?
C4 C3 1.399(4) . ?
C1 C1 1.410(6) 6_576 ?
C3 H3A 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.389(5) . ?
C6 H6 0.9300 . ?

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 60.600(5) 28_656 10_564 ?
Hf2 Hf1 Hf2 91.042(8) 19_576 28_656 ?
Hf2 Hf1 Hf2 60.600(5) . 28_656 ?
Hf2 Hf1 Hf2 91.042(8) . 10_564 ?
Hf2 Hf1 Hf2 60.600(5) 19_576 10_564 ?
Hf2 Hf1 Hf2 60.600(5) . 19_576 ?
O3 Hf1 Hf2 83.64(7) . 10_564 ?
O3 Hf1 Hf2 32.09(2) . 19_576 ?
O3 Hf1 Hf2 83.64(7) 10_564 19_576 ?
O3 Hf1 Hf2 32.09(2) . . ?
O3 Hf1 Hf2 32.09(2) 10_564 10_564 ?
O3 Hf1 Hf2 83.64(7) 10_564 . ?
O3 Hf1 Hf2 32.09(3) 10_564 28_656 ?
O3 Hf1 Hf2 83.64(7) . 28_656 ?
O3 Hf1 O3 93.74(16) 10_564 . ?
O3 Hf1 O4 70.98(5) . . ?
O3 Hf1 O4 70.98(5) 10_564 . ?
O3 Hf1 O4 70.98(5) 10_564 10_564 ?
O3 Hf1 O4 70.98(5) . 10_564 ?
O3 Hf1 O2 143.18(6) 10_564 22_655 ?
O3 Hf1 O2 143.18(6) . . ?
O3 Hf1 O2 84.71(8) . 10_564 ?
O3 Hf1 O2 143.18(6) 10_564 10_564 ?
O3 Hf1 O2 84.70(8) 10_564 29_565 ?
O3 Hf1 O2 84.71(8) . 22_655 ?
O3 Hf1 O2 143.18(6) . 29_565 ?
O3 Hf1 O2 84.71(9) 10_564 . ?
O4 Hf1 Hf2 38.97(4) 10_564 19_576 ?
O4 Hf1 Hf2 96.29(6) 10_564 28_656 ?
O4 Hf1 Hf2 96.29(6) . 10_564 ?
O4 Hf1 Hf2 96.29(6) 10_564 . ?
O4 Hf1 Hf2 38.97(4) 10_564 10_564 ?
O4 Hf1 Hf2 38.97(4) . 28_656 ?
O4 Hf1 Hf2 38.97(4) . . ?
O4 Hf1 Hf2 96.29(6) . 19_576 ?
O4 Hf1 O4 123.06(13) 10_564 . ?
O2 Hf1 Hf2 110.86(5) 10_564 19_576 ?
O2 Hf1 Hf2 75.68(6) . 10_564 ?
O2 Hf1 Hf2 75.68(6) 22_655 19_576 ?
O2 Hf1 Hf2 111.70(6) 22_655 10_564 ?
O2 Hf1 Hf2 166.71(6) 29_565 19_576 ?
O2 Hf1 Hf2 111.70(6) 29_565 . ?
O2 Hf1 Hf2 111.70(6) . 19_576 ?
O2 Hf1 Hf2 166.71(6) 10_564 10_564 ?
O2 Hf1 Hf2 111.70(6) 10_564 28_656 ?
O2 Hf1 Hf2 110.86(5) 29_565 10_564 ?
O2 Hf1 Hf2 166.71(6) 22_655 28_656 ?
O2 Hf1 Hf2 110.86(5) 22_655 . ?
O2 Hf1 Hf2 75.68(6) 29_565 28_656 ?
O2 Hf1 Hf2 166.71(6) . . ?
O2 Hf1 Hf2 110.86(5) . 28_656 ?
O2 Hf1 Hf2 75.68(6) 10_564 . ?
O2 Hf1 O4 73.81(8) 29_565 . ?
O2 Hf1 O4 140.59(6) 22_655 . ?
O2 Hf1 O4 73.81(8) 10_564 . ?
O2 Hf1 O4 140.59(6) . . ?
O2 Hf1 O4 140.59(6) 29_565 10_564 ?
O2 Hf1 O4 73.81(8) . 10_564 ?
O2 Hf1 O4 73.81(8) 22_655 10_564 ?
O2 Hf1 O4 140.59(6) 10_564 10_564 ?
O2 Hf1 O2 75.41(11) 10_564 29_565 ?
O2 Hf1 O2 75.41(11) 22_655 . ?
O2 Hf1 O2 117.61(12) 22_655 29_565 ?
O2 Hf1 O2 73.46(12) 10_564 22_655 ?
O2 Hf1 O2 117.61(12) 10_564 . ?
O2 Hf1 O2 73.46(12) 29_565 . ?
Hf1 Hf2 Hf1 88.960(8) . 19_576 ?
Hf1 Hf2 Hf2 59.701(2) 19_576 19_576 ?
Hf1 Hf2 Hf2 59.701(2) . 28_656 ?
Hf1 Hf2 Hf2 59.701(2) . 19_576 ?
Hf1 Hf2 Hf2 59.701(2) 19_576 28_656 ?
Hf2 Hf2 Hf2 90.0 19_576 28_656 ?
O3 Hf2 Hf1 81.93(7) 28_656 . ?
O3 Hf2 Hf1 31.74(6) 28_656 19_576 ?
O3 Hf2 Hf1 31.74(6) . . ?
O3 Hf2 Hf1 81.93(7) . 19_576 ?
O3 Hf2 Hf2 82.55(8) 28_656 19_576 ?
O3 Hf2 Hf2 31.54(6) 28_656 28_656 ?
O3 Hf2 Hf2 82.55(8) . 28_656 ?
O3 Hf2 Hf2 31.53(6) . 19_576 ?
O3 Hf2 O3 92.05(16) . 28_656 ?
O3 Hf2 O4 69.18(8) . 19_576 ?
O3 Hf2 O4 69.18(8) 28_656 . ?
O3 Hf2 O4 73.40(10) 28_656 19_576 ?
O3 Hf2 O4 73.41(10) . . ?
O3 Hf2 O1 142.45(9) . 8_665 ?
O3 Hf2 O1 79.35(10) . 10_564 ?
O3 Hf2 O1 142.45(9) 28_656 10_564 ?
O3 Hf2 O1 79.35(10) 28_656 8_665 ?
O3 Hf2 O5 145.76(9) 28_656 15_445 ?
O3 Hf2 O5 96.78(11) . 15_445 ?
O3 Hf2 O5 145.77(9) . . ?
O3 Hf2 O5 96.78(11) 28_656 . ?
O4 Hf2 Hf1 95.02(6) 19_576 . ?
O4 Hf2 Hf1 95.01(6) . 19_576 ?
O4 Hf2 Hf1 41.74(8) 19_576 19_576 ?
O4 Hf2 Hf1 41.74(8) . . ?
O4 Hf2 Hf2 37.65(5) . 28_656 ?
O4 Hf2 Hf2 97.99(8) 19_576 28_656 ?
O4 Hf2 Hf2 37.65(5) 19_576 19_576 ?
O4 Hf2 Hf2 97.99(8) . 19_576 ?
O4 Hf2 O4 125.02(15) . 19_576 ?
O4 Hf2 O1 73.34(8) . 10_564 ?
O4 Hf2 O1 133.70(10) 19_576 10_564 ?
O4 Hf2 O1 73.34(8) 19_576 8_665 ?
O4 Hf2 O1 133.70(10) . 8_665 ?
O1 Hf2 Hf1 160.14(7) 8_665 . ?
O1 Hf2 Hf1 160.14(7) 10_564 19_576 ?
O1 Hf2 Hf1 71.59(7) 10_564 . ?
O1 Hf2 Hf1 71.59(7) 8_665 19_576 ?
O1 Hf2 Hf2 110.94(6) 8_665 19_576 ?
O1 Hf2 Hf2 110.94(6) 10_564 28_656 ?
O1 Hf2 Hf2 105.17(7) 8_665 28_656 ?
O1 Hf2 Hf2 105.17(7) 10_564 19_576 ?
O1 Hf2 O1 128.07(13) 8_665 10_564 ?
O5 Hf2 Hf1 117.27(7) . . ?
O5 Hf2 Hf1 120.83(7) . 19_576 ?
O5 Hf2 Hf1 120.84(7) 15_445 . ?
O5 Hf2 Hf1 117.27(7) 15_445 19_576 ?
O5 Hf2 Hf2 176.95(8) 15_445 28_656 ?
O5 Hf2 Hf2 87.91(9) 15_445 19_576 ?
O5 Hf2 Hf2 176.95(8) . 19_576 ?
O5 Hf2 Hf2 87.91(9) . 28_656 ?
O5 Hf2 O4 79.01(12) 15_445 19_576 ?
O5 Hf2 O4 144.96(8) 15_445 . ?
O5 Hf2 O4 144.96(8) . 19_576 ?
O5 Hf2 O4 79.01(12) . . ?
O5 Hf2 O1 71.79(9) 15_445 10_564 ?
O5 Hf2 O1 73.55(10) . 10_564 ?
O5 Hf2 O1 73.55(10) 15_445 8_665 ?
O5 Hf2 O1 71.79(9) . 8_665 ?
O5 Hf2 O5 94.27(18) 15_445 . ?
Hf1 O3 Hf2 116.17(7) . . ?
Hf1 O3 Hf2 116.17(7) . 19_576 ?
Hf1 O3 H3 101.0 . . ?
Hf2 O3 Hf2 116.94(12) . 19_576 ?
Hf2 O3 H3 101.0 . . ?
Hf2 O3 H3 101.0 19_576 . ?
Hf1 O4 H4 116.9 . . ?
Hf2 O4 Hf1 99.29(10) . . ?
Hf2 O4 Hf1 99.29(10) 28_656 . ?
Hf2 O4 Hf2 104.70(11) . 28_656 ?
Hf2 O4 H4 116.9 . . ?
Hf2 O4 H4 116.9 28_656 . ?
C8 O2 Hf1 130.6(2) . . ?
C8 O1 Hf2 134.7(2) . 10_564 ?
Hf2 O5 H5A 127.7 . . ?
Hf2 O5 H5B 127.8 . . ?
H5A O5 H5B 104.5 . . ?
C1 N1 C1 120.4(4) 22_755 . ?
C4 C5 C8 119.8(3) . . ?
C6 C5 C8 119.9(3) . . ?
C6 C5 C4 120.2(3) . . ?
O2 C8 C5 117.6(3) . . ?
O1 C8 O2 126.8(3) . . ?
O1 C8 C5 115.6(3) . . ?
C3 C2 C1 121.5(3) . . ?
C7 C2 C1 118.2(3) . . ?
C7 C2 C3 119.7(3) . . ?
C5 C4 H4A 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C3 C4 H4A 120.4 . . ?
N1 C1 C2 113.9(3) . . ?
N1 C1 C1 119.79(18) . 6_576 ?
C1 C1 C2 126.25(17) 6_576 . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C2 C7 H7 119.6 . . ?
C2 C7 C6 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.3 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.343 -0.812 -0.107 8655.3 736.7 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.900
_oxdiff_exptl_absorpt_empirical_full_min 0.595
