# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_p201212e_sq
_database_code_depnum_ccdc_archive 'CCDC 2065046'
loop_
_audit_author_name
_audit_author_address
'Xiao Liu'
;Nankai University
China
;
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_audit_creation_date             2021-01-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H66 Hf6 O33, 3(C4 H6 O2), C4 H10 O'
_chemical_formula_sum            'C64 H94 Hf6 O40'
_chemical_formula_weight         2574.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         HfCHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.0824(2)
_cell_length_b                   17.9419(2)
_cell_length_c                   30.7631(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.3140(10)
_cell_angle_gamma                90
_cell_volume                     9371.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41781
_cell_measurement_temperature    148.0(3)
_cell_measurement_theta_max      29.1350
_cell_measurement_theta_min      3.2930
_shelx_estimated_absorpt_T_max   0.240
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    6.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4920
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.298
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            137865
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.308
_diffrn_reflns_theta_min         2.849
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      148.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  91.00   1.00   15.00    --   18.63  37.00   0.00   98
  2  ω     35.00  64.00   1.00   15.00    --   18.63 178.00 -60.00   29
  3  ω    -90.00  10.00   1.00   15.00    --  -19.56 -77.00  30.00  100
  4  ω    -50.00  42.00   1.00   15.00    --  -19.56  77.00   0.00   92
  5  ω    -41.00  48.00   1.00   15.00    --  -19.56  57.00 -90.00   89
  6  ω    -79.00  -5.00   1.00   15.00    --  -19.56 128.00 111.72   74
  7  ω    -96.00 -34.00   1.00   15.00    --  -19.56 178.00   0.00   62
  8  ω    -85.00   2.00   1.00   15.00    --  -19.56 -57.00 112.00   87
  9  ω    -90.00  10.00   1.00   15.00    --  -19.56 -77.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0199590000
_diffrn_orient_matrix_UB_12      -0.0188021000
_diffrn_orient_matrix_UB_13      -0.0158297000
_diffrn_orient_matrix_UB_21      -0.0280019000
_diffrn_orient_matrix_UB_22      -0.0292868000
_diffrn_orient_matrix_UB_23      -0.0006864000
_diffrn_orient_matrix_UB_31      -0.0237072000
_diffrn_orient_matrix_UB_32      0.0187262000
_diffrn_orient_matrix_UB_33      -0.0169545000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18325
_reflns_number_total             23334
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.409
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         23334
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      1.185
_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)+215.6274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1286
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 C13-C1
 1.54 with sigma of 0.02
 C02D-C01S
 1.54 with sigma of 0.02
 C027-C01S
 1.4 with sigma of 0.02
 C3-O2
 1.43 with sigma of 0.02
 O016-C3
 1.3 with sigma of 0.02
 C3-O016
 1.43 with sigma of 0.02
 C2-C1
 1.54 with sigma of 0.02
 C1-C13
 1.34 with sigma of 0.02
 C15-C02I
 1.54 with sigma of 0.02
 C20-C15
 1.34 with sigma of 0.02
 C11-C19
 1.54 with sigma of 0.02
 H015-O17
 1.85 with sigma of 0.02
 C19-C21
 1.54 with sigma of 0.02
 H2-O00Y
 1.88 with sigma of 0.02
 C16-C18
 1.34 with sigma of 0.02
 C16-C10
 1.54 with sigma of 0.02
 H00F-H015
 2.1 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C16) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
: with sigma of 0 and sigma for terminal atoms of 0
Uanis(C14) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C3) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O2) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C19) \\sim Ueq: with sigma of 0 and sigma for terminal atoms of 0
Uanis(C18) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(Hf01) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C20) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O012) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Rotating group:
 O014(H01A,H01B)
4.b Ternary CH refined with riding coordinates:
 O00B(H00B), O00C(H00C), O00E(H00E), O00F(H00F)
4.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C11(H11A,H11B), C19(H19A,H19B)
4.d X=CH2 refined with riding coordinates:
 C01R(H01F,H01G), C01V(H01H,H01I), C01Y(H01J,H01K), C01Z(H01L,H01M), C027(H02G,
 H02H), C028(H02I,H02J), C02E(H02Q,H02R), C02F(H02S,H02T), C02G(H02U,H02V),
 C02K(H02Z,HB), C02L(H02,HC), C14(H14A,H14B), C20(H20A,H20B), C18(H18A,H18B),
 C13(H13A,H13B)
4.e Idealised Me refined as rotating group:
 C01O(H01C,H01D,H01E), C020(H02A,H02B,H02C), C022(H02D,H02E,H02F), C029(H02K,
 H02L,H02M), C02D(H02N,H02O,H02P), C02H(H02W,H02X,H02Y), C02I(H1,H,HA), C4(H4A,
 H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C2(H2A,H2B,H2C)
4.f Idealised tetrahedral OH refined as rotating group:
 O015(H015), O019(H019), O01A(H01N), O2(H2)
;
_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
Hf01 Hf 0.16420(2) 0.36497(2) 0.31553(2) 0.02504(9) Uani 1 1 d . U . . .
Hf02 Hf 0.36547(2) 0.35152(2) 0.30680(2) 0.02572(9) Uani 1 1 d . . . . .
Hf03 Hf 0.24013(2) 0.20532(2) 0.27268(2) 0.02629(9) Uani 1 1 d . . . . .
Hf04 Hf 0.16938(2) 0.20067(2) 0.37528(2) 0.02713(9) Uani 1 1 d . . . . .
Hf05 Hf 0.29661(3) 0.34424(2) 0.40985(2) 0.02873(10) Uani 1 1 d . . . . .
Hf06 Hf 0.37511(2) 0.18708(2) 0.36578(2) 0.03151(10) Uani 1 1 d . . . . .
O007 O 0.1744(4) 0.2515(4) 0.3166(2) 0.0289(15) Uani 1 1 d . . . . .
O008 O 0.2787(4) 0.3833(4) 0.3455(2) 0.0260(14) Uani 1 1 d . . . . .
O009 O 0.3385(3) 0.2416(4) 0.3085(2) 0.0285(15) Uani 1 1 d . . . . .
O00A O 0.2834(4) 0.2322(4) 0.3951(2) 0.0315(16) Uani 1 1 d . . . . .
O00B O 0.2495(4) 0.3368(4) 0.2701(2) 0.0269(14) Uani 1 1 d . . . . .
H00B H 0.241421 0.359810 0.241068 0.040 Uiso 1 1 calc R U . . .
O00C O 0.3976(4) 0.3153(4) 0.3750(2) 0.0306(15) Uani 1 1 d . . . . .
H00C H 0.449672 0.330208 0.388780 0.046 Uiso 1 1 calc R U . . .
O00D O 0.1465(4) 0.2437(4) 0.2246(2) 0.0322(16) Uani 1 1 d . . . . .
O00E O 0.1729(4) 0.3303(4) 0.3847(2) 0.0303(15) Uani 1 1 d . . . . .
H00E H 0.134131 0.351605 0.402347 0.045 Uiso 1 1 calc R U . . .
O00F O 0.2569(4) 0.1407(4) 0.3391(2) 0.0299(15) Uani 1 1 d . . . . .
H00F H 0.252265 0.086288 0.337492 0.045 Uiso 1 1 calc DR U . . .
O00G O 0.3030(4) 0.2339(4) 0.2174(2) 0.0340(16) Uani 1 1 d . . . . .
O00H O 0.0472(4) 0.2394(4) 0.3698(3) 0.0348(17) Uani 1 1 d . . . . .
O00I O 0.1536(4) 0.1176(4) 0.2675(3) 0.0366(17) Uani 1 1 d . . . . .
O00J O 0.3095(4) 0.1075(4) 0.2604(3) 0.0355(17) Uani 1 1 d . . . . .
O00K O 0.3550(4) 0.4643(4) 0.2743(2) 0.0318(16) Uani 1 1 d . . . . .
O00L O 0.3874(4) 0.3267(4) 0.2389(2) 0.0321(16) Uani 1 1 d . . . . .
O00M O 0.0929(4) 0.3457(4) 0.2519(2) 0.0327(16) Uani 1 1 d . . . . .
O00N O 0.4882(4) 0.3132(4) 0.3092(3) 0.0364(17) Uani 1 1 d . . . . .
O00O O 0.1541(5) 0.2255(4) 0.4445(2) 0.0383(18) Uani 1 1 d . . . . .
O00P O 0.0982(4) 0.1214(4) 0.3306(3) 0.0387(18) Uani 1 1 d . . . . .
O00Q O 0.4337(4) 0.4513(4) 0.3340(2) 0.0348(16) Uani 1 1 d . . . . .
O00R O 0.0413(4) 0.3433(4) 0.3298(2) 0.0341(16) Uani 1 1 d . . . . .
O00S O 0.2475(5) 0.4559(4) 0.4306(3) 0.0410(18) Uani 1 1 d . . . . .
O00T O 0.2373(5) 0.3173(4) 0.4673(2) 0.0382(18) Uani 1 1 d . . . . .
O00U O 0.4392(5) 0.2004(5) 0.4308(3) 0.048(2) Uani 1 1 d . . . . .
O00V O 0.4013(4) 0.0987(4) 0.3188(3) 0.043(2) Uani 1 1 d . . . . .
O00W O 0.1721(5) 0.4759(4) 0.2808(3) 0.0383(18) Uani 1 1 d . . . . .
O00X O 0.3877(5) 0.3028(5) 0.4606(3) 0.045(2) Uani 1 1 d . . . . .
O00Y O 0.1272(5) 0.4737(4) 0.3441(3) 0.0379(18) Uani 1 1 d D . . . .
O00Z O 0.4944(4) 0.2084(4) 0.3490(3) 0.0407(19) Uani 1 1 d . . . . .
O010 O 0.1670(6) 0.0962(5) 0.4083(3) 0.050(2) Uani 1 1 d . . . . .
O011 O 0.3737(5) 0.4443(5) 0.4294(3) 0.0433(19) Uani 1 1 d . . . . .
O012 O 0.2259(5) 0.3935(5) 0.1870(3) 0.046(2) Uani 1 1 d . U . . .
O013 O 0.5481(5) 0.3555(5) 0.4101(3) 0.057(3) Uani 1 1 d . . . . .
O014 O 0.3756(6) 0.0785(5) 0.4004(3) 0.059(3) Uani 1 1 d . . . . .
H01A H 0.346181 0.046706 0.384942 0.089 Uiso 1 1 d R U . . .
H01B H 0.352922 0.082420 0.424270 0.089 Uiso 1 1 d R U . . .
O015 O 0.2633(6) -0.0121(5) 0.3490(4) 0.071(3) Uani 1 1 d . . . . .
H015 H 0.230275 -0.016734 0.366226 0.107 Uiso 1 1 calc DR U . . .
O016 O 0.0586(6) 0.3851(6) 0.4319(3) 0.060(3) Uani 1 1 d D . . . .
C017 C 0.0966(6) 0.2956(6) 0.2235(4) 0.034(2) Uani 1 1 d . . . . .
C018 C 0.5248(6) 0.2575(6) 0.3266(4) 0.033(2) Uani 1 1 d . . . . .
O019 O 0.5266(6) 0.4738(5) 0.4262(4) 0.061(3) Uani 1 1 d . . . . .
H019 H 0.485753 0.457030 0.433991 0.092 Uiso 1 1 calc R U . . .
O01A O 0.2648(10) 0.5106(6) 0.1978(3) 0.094(5) Uani 1 1 d . . . . .
H01N H 0.289481 0.494010 0.220048 0.140 Uiso 1 1 calc R U . . .
C01B C 0.4021(7) 0.4935(6) 0.3043(4) 0.037(2) Uani 1 1 d . . . . .
C01C C 0.4351(7) 0.2481(8) 0.4605(4) 0.044(3) Uani 1 1 d . . . . .
C01D C 0.1483(6) 0.5118(6) 0.3125(4) 0.035(2) Uani 1 1 d . . . . .
C01E C 0.1025(6) 0.0967(6) 0.2919(4) 0.037(2) Uani 1 1 d . . . . .
C01F C 0.0117(6) 0.2912(6) 0.3499(4) 0.036(2) Uani 1 1 d . . . . .
C01G C 0.3564(6) 0.2803(6) 0.2110(4) 0.034(2) Uani 1 1 d . . . . .
C01H C 0.3714(6) 0.0798(6) 0.2809(4) 0.038(3) Uani 1 1 d . . . . .
C01I C 0.1833(6) 0.2713(6) 0.4729(3) 0.032(2) Uani 1 1 d . . . . .
C01J C 0.3150(9) 0.4839(7) 0.4376(4) 0.046(3) Uani 1 1 d . . . . .
C01K C 0.0422(7) 0.0416(6) 0.2752(4) 0.040(3) Uani 1 1 d . . . . .
C01L C 0.2312(8) 0.4554(7) 0.1746(4) 0.044(3) Uani 1 1 d . . . . .
C01M C 0.0354(7) 0.2961(7) 0.1846(4) 0.042(3) Uani 1 1 d . . . . .
C01N C 0.3853(7) 0.2779(7) 0.1665(4) 0.045(3) Uani 1 1 d . . . . .
C01O C -0.0180(8) 0.0226(9) 0.3035(5) 0.059(4) Uani 1 1 d . . . . .
H01C H -0.054652 -0.011996 0.288702 0.089 Uiso 1 1 calc R U . . .
H01D H -0.045374 0.066923 0.310532 0.089 Uiso 1 1 calc R U . . .
H01E H 0.006516 0.000229 0.329938 0.089 Uiso 1 1 calc R U . . .
C01P C 0.6088(7) 0.2478(7) 0.3198(5) 0.048(3) Uani 1 1 d . . . . .
C01Q C 0.4206(8) 0.5740(6) 0.3069(4) 0.044(3) Uani 1 1 d . . . . .
C01R C -0.0293(8) 0.3355(8) 0.1851(5) 0.057(4) Uani 1 1 d . . . . .
H01F H -0.067987 0.333907 0.161353 0.068 Uiso 1 1 calc R U . . .
H01G H -0.036430 0.364986 0.209213 0.068 Uiso 1 1 calc R U . . .
C01S C 0.1438(8) 0.5935(6) 0.3103(4) 0.051(3) Uani 1 1 d D . . . .
C01T C 0.5727(8) 0.4183(9) 0.4169(4) 0.054(4) Uani 1 1 d . . . . .
C01U C 0.4100(8) 0.0201(7) 0.2567(5) 0.052(3) Uani 1 1 d . . . . .
C01V C 0.0494(8) 0.0113(8) 0.2343(5) 0.059(4) Uani 1 1 d . . . . .
H01H H 0.013818 -0.024574 0.222650 0.071 Uiso 1 1 calc R U . . .
H01I H 0.089872 0.026934 0.218501 0.071 Uiso 1 1 calc R U . . .
C01W C 0.1526(8) 0.2684(7) 0.5162(4) 0.043(3) Uani 1 1 d . . . . .
C01X C -0.0777(7) 0.2949(8) 0.3503(5) 0.051(3) Uani 1 1 d . . . . .
C01Y C 0.1903(10) 0.3090(8) 0.5488(4) 0.067(4) Uani 1 1 d . . . . .
H01J H 0.172486 0.308900 0.576290 0.080 Uiso 1 1 calc R U . . .
H01K H 0.234181 0.337067 0.543830 0.080 Uiso 1 1 calc R U . . .
C01Z C 0.6408(7) 0.2949(8) 0.2915(5) 0.057(4) Uani 1 1 d . . . . .
H01L H 0.692645 0.288410 0.285750 0.069 Uiso 1 1 calc R U . . .
H01M H 0.610662 0.333364 0.278109 0.069 Uiso 1 1 calc R U . . .
C020 C 0.0524(8) 0.2470(9) 0.1474(4) 0.057(4) Uani 1 1 d . . . . .
H02A H 0.104429 0.257159 0.139913 0.086 Uiso 1 1 calc R U . . .
H02B H 0.014670 0.256671 0.122488 0.086 Uiso 1 1 calc R U . . .
H02C H 0.048879 0.195720 0.155830 0.086 Uiso 1 1 calc R U . . .
C021 C 0.4888(10) 0.2361(9) 0.5026(5) 0.067(4) Uani 1 1 d . . . . .
C022 C 0.3794(11) 0.0052(8) 0.2122(6) 0.079(5) Uani 1 1 d . . . . .
H02D H 0.328157 -0.016981 0.211439 0.118 Uiso 1 1 calc R U . . .
H02E H 0.414114 -0.028309 0.199295 0.118 Uiso 1 1 calc R U . . .
H02F H 0.375548 0.051061 0.195950 0.118 Uiso 1 1 calc R U . . .
C023 C 0.3261(10) 0.5602(7) 0.4558(5) 0.061(4) Uani 1 1 d . . . . .
C027 C 0.1618(11) 0.6309(7) 0.2731(5) 0.082(5) Uani 1 1 d D . . . .
H02G H 0.176676 0.604106 0.249413 0.099 Uiso 1 1 calc R U . . .
H02H H 0.158880 0.682581 0.271788 0.099 Uiso 1 1 calc R U . . .
C028 C 0.4505(9) 0.3165(8) 0.1597(5) 0.071(5) Uani 1 1 d . . . . .
H02I H 0.469289 0.315323 0.132503 0.086 Uiso 1 1 calc R U . . .
H02J H 0.476650 0.344452 0.182315 0.086 Uiso 1 1 calc R U . . .
C029 C 0.3936(10) 0.6187(8) 0.2698(5) 0.067(4) Uani 1 1 d . . . . .
H02K H 0.416492 0.667492 0.273233 0.100 Uiso 1 1 calc R U . . .
H02L H 0.337232 0.622695 0.267587 0.100 Uiso 1 1 calc R U . . .
H02M H 0.408818 0.595971 0.243799 0.100 Uiso 1 1 calc R U . . .
C02D C 0.1200(11) 0.6310(8) 0.3491(5) 0.076(5) Uani 1 1 d D . . . .
H02N H 0.129774 0.683531 0.347118 0.114 Uiso 1 1 calc R U . . .
H02O H 0.149839 0.611352 0.374840 0.114 Uiso 1 1 calc R U . . .
H02P H 0.064932 0.622711 0.350762 0.114 Uiso 1 1 calc R U . . .
C02E C -0.1183(8) 0.3516(11) 0.3277(6) 0.088(6) Uani 1 1 d . . . . .
H02Q H -0.172640 0.355251 0.327659 0.105 Uiso 1 1 calc R U . . .
H02R H -0.091465 0.386329 0.312468 0.105 Uiso 1 1 calc R U . . .
C02F C 0.4657(10) 0.6028(7) 0.3434(5) 0.069(5) Uani 1 1 d . . . . .
H02S H 0.479325 0.653029 0.344277 0.083 Uiso 1 1 calc R U . . .
H02T H 0.482208 0.571924 0.366851 0.083 Uiso 1 1 calc R U . . .
C02G C 0.4732(9) -0.0151(9) 0.2781(6) 0.070(5) Uani 1 1 d . . . . .
H02U H 0.499697 -0.051386 0.263881 0.085 Uiso 1 1 calc R U . . .
H02V H 0.490016 -0.002831 0.307008 0.085 Uiso 1 1 calc R U . . .
C02H C 0.0822(9) 0.2212(11) 0.5194(4) 0.078(5) Uani 1 1 d . . . . .
H02W H 0.095461 0.169933 0.515084 0.117 Uiso 1 1 calc R U . . .
H02X H 0.040960 0.235985 0.497333 0.117 Uiso 1 1 calc R U . . .
H02Y H 0.064691 0.227170 0.547761 0.117 Uiso 1 1 calc R U . . .
C02I C 0.2024(11) 0.5501(8) 0.1153(6) 0.088(6) Uani 1 1 d D . . . .
H1 H 0.218028 0.581781 0.139916 0.132 Uiso 1 1 calc R U . . .
H H 0.149967 0.562746 0.103163 0.132 Uiso 1 1 calc R U . . .
HA H 0.237999 0.556744 0.093574 0.132 Uiso 1 1 calc R U . . .
C02J C 0.6565(9) 0.4409(11) 0.4150(5) 0.071(5) Uani 1 1 d . . . . .
C02K C 0.4717(10) 0.2741(10) 0.5387(5) 0.074(5) Uani 1 1 d . . . . .
H02Z H 0.504810 0.270271 0.564731 0.089 Uiso 1 1 calc R U . . .
HB H 0.426918 0.303794 0.537361 0.089 Uiso 1 1 calc R U . . .
C02L C 0.3998(11) 0.5847(10) 0.4701(6) 0.095(7) Uani 1 1 d . . . . .
H02 H 0.406842 0.631566 0.482798 0.114 Uiso 1 1 calc R U . . .
HC H 0.443173 0.554520 0.467115 0.114 Uiso 1 1 calc R U . . .
C4 C 0.6773(10) 0.5179(10) 0.4227(7) 0.090(6) Uani 1 1 d . . . . .
H4A H 0.646812 0.548560 0.401603 0.134 Uiso 1 1 calc R U . . .
H4B H 0.732323 0.524631 0.420042 0.134 Uiso 1 1 calc R U . . .
H4C H 0.666653 0.531772 0.451611 0.134 Uiso 1 1 calc R U . . .
C6 C 0.6495(8) 0.1872(10) 0.3421(6) 0.080(5) Uani 1 1 d . . . . .
H6A H 0.624230 0.141172 0.332849 0.119 Uiso 1 1 calc R U . . .
H6B H 0.648523 0.193049 0.373084 0.119 Uiso 1 1 calc R U . . .
H6C H 0.703092 0.186460 0.335490 0.119 Uiso 1 1 calc R U . . .
C7 C -0.1105(9) 0.2392(10) 0.3745(7) 0.094(7) Uani 1 1 d . . . . .
H7A H -0.163381 0.252804 0.378992 0.142 Uiso 1 1 calc R U . . .
H7B H -0.079528 0.233589 0.402263 0.142 Uiso 1 1 calc R U . . .
H7C H -0.111233 0.192913 0.358759 0.142 Uiso 1 1 calc R U . . .
C8 C 0.3403(10) 0.2328(12) 0.1336(5) 0.089(7) Uani 1 1 d . . . . .
H8A H 0.334170 0.183456 0.144841 0.134 Uiso 1 1 calc R U . . .
H8B H 0.367581 0.230117 0.107942 0.134 Uiso 1 1 calc R U . . .
H8C H 0.289412 0.254812 0.126149 0.134 Uiso 1 1 calc R U . . .
C9 C 0.2575(14) 0.6043(11) 0.4596(8) 0.124(9) Uani 1 1 d . . . . .
H9A H 0.236987 0.622272 0.431214 0.187 Uiso 1 1 calc R U . . .
H9B H 0.271100 0.645804 0.478618 0.187 Uiso 1 1 calc R U . . .
H9C H 0.218387 0.574389 0.471449 0.187 Uiso 1 1 calc R U . . .
C10 C 0.0079(12) 0.0954(12) 0.4361(7) 0.105(7) Uani 1 1 d D . . . .
H10A H 0.040738 0.135440 0.448175 0.157 Uiso 1 1 calc R U . . .
H10B H -0.031899 0.085100 0.455039 0.157 Uiso 1 1 calc R U . . .
H10C H -0.016716 0.109494 0.407756 0.157 Uiso 1 1 calc R U . . .
C12 C 0.5546(14) 0.1891(14) 0.5000(8) 0.145(12) Uani 1 1 d . . . . .
H12A H 0.590623 0.194378 0.526043 0.217 Uiso 1 1 calc R U . . .
H12B H 0.580497 0.202700 0.475006 0.217 Uiso 1 1 calc R U . . .
H12C H 0.537264 0.138236 0.497144 0.217 Uiso 1 1 calc R U . . .
C14 C 0.7036(12) 0.3856(14) 0.4059(8) 0.115(8) Uani 1 1 d . U . . .
H14A H 0.756681 0.394756 0.403903 0.138 Uiso 1 1 calc R U . . .
H14B H 0.683551 0.337674 0.401512 0.138 Uiso 1 1 calc R U . . .
C15 C 0.2044(13) 0.4730(9) 0.1295(5) 0.091(7) Uani 1 1 d D . . . .
C16 C 0.0565(15) 0.0280(12) 0.4322(9) 0.127(9) Uani 1 1 d D U . . .
C20 C 0.166(2) 0.4178(13) 0.1037(7) 0.186(13) Uani 1 1 d D U . . .
H20A H 0.158682 0.370987 0.115438 0.224 Uiso 1 1 calc R U . . .
H20B H 0.148518 0.427627 0.074580 0.224 Uiso 1 1 calc R U . . .
C22 C 0.2500(13) -0.0675(10) 0.3150(8) 0.104(7) Uani 1 1 d . . . . .
H22A H 0.193490 -0.071629 0.307593 0.125 Uiso 1 1 calc R U . . .
H22B H 0.271323 -0.047919 0.289362 0.125 Uiso 1 1 calc R U . . .
C21 C 0.3238(15) -0.2522(15) 0.3670(10) 0.153(12) Uani 1 1 d D . . . .
H21A H 0.361818 -0.262070 0.346944 0.230 Uiso 1 1 calc R U . . .
H21B H 0.277838 -0.282339 0.359388 0.230 Uiso 1 1 calc R U . . .
H21C H 0.346054 -0.263963 0.396181 0.230 Uiso 1 1 calc R U . . .
C11 C 0.279(3) -0.1377(14) 0.3215(9) 0.190(17) Uani 1 1 d D . . . .
H11A H 0.324637 -0.140922 0.305807 0.228 Uiso 1 1 calc R U . . .
H11B H 0.239449 -0.170732 0.306560 0.228 Uiso 1 1 calc R U . . .
C19 C 0.301(3) -0.1711(17) 0.3645(12) 0.24(2) Uani 1 1 d D . . . .
H19A H 0.257550 -0.164297 0.381797 0.290 Uiso 1 1 calc R U . . .
H19B H 0.345176 -0.142752 0.378529 0.290 Uiso 1 1 calc R U . . .
O17 O 0.1570(11) -0.0246(8) 0.4041(7) 0.158(8) Uani 1 1 d D . . . .
C5 C 0.1298(14) 0.0367(10) 0.4128(7) 0.097(7) Uani 1 1 d . . . . .
C18 C 0.033(3) -0.0406(17) 0.4452(15) 0.27(2) Uani 1 1 d D U . . .
H18A H 0.063668 -0.082412 0.441745 0.325 Uiso 1 1 calc R U . . .
H18B H -0.014331 -0.045450 0.457569 0.325 Uiso 1 1 calc R U . . .
O2 O 0.0249(11) 0.4958(9) 0.4031(7) 0.150(7) Uani 1 1 d D U . . .
H2 H 0.059499 0.481962 0.388404 0.225 Uiso 1 1 calc DR U . . .
C3 C 0.0107(11) 0.4415(9) 0.4318(6) 0.093(6) Uani 1 1 d D U . . .
C1 C -0.0563(15) 0.4470(13) 0.4544(7) 0.111(8) Uani 1 1 d D . . . .
C2 C -0.0613(16) 0.3822(17) 0.4863(12) 0.22(2) Uani 1 1 d D . . . .
H2A H -0.083253 0.339407 0.470746 0.335 Uiso 1 1 calc R U . . .
H2B H -0.094263 0.396130 0.508356 0.335 Uiso 1 1 calc R U . . .
H2C H -0.009489 0.370489 0.499965 0.335 Uiso 1 1 calc R U . . .
C13 C -0.085(2) 0.5212(17) 0.4506(10) 0.27(3) Uani 1 1 d D . . . .
H13A H -0.060080 0.556389 0.434925 0.323 Uiso 1 1 calc R U . . .
H13B H -0.129865 0.534542 0.463768 0.323 Uiso 1 1 calc R U . . .


_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
Hf01 Hf02 3.4864(6) . ?
Hf01 Hf03 3.4643(6) . ?
Hf01 Hf04 3.4699(6) . ?
Hf01 O007 2.043(6) . ?
Hf01 O008 2.094(7) . ?
Hf01 O00B 2.186(6) . ?
Hf01 O00E 2.206(7) . ?
Hf01 O00M 2.215(7) . ?
Hf01 O00R 2.226(7) . ?
Hf01 O00W 2.271(8) . ?
Hf01 O00Y 2.257(7) . ?
Hf01 C01D 2.649(11) . ?
Hf02 Hf03 3.4745(6) . ?
Hf02 Hf06 3.4582(6) . ?
Hf02 O008 2.082(6) . ?
Hf02 O009 2.027(7) . ?
Hf02 O00B 2.186(7) . ?
Hf02 O00C 2.207(7) . ?
Hf02 O00K 2.255(7) . ?
Hf02 O00L 2.207(7) . ?
Hf02 O00N 2.200(7) . ?
Hf02 O00Q 2.247(7) . ?
Hf02 C01B 2.626(11) . ?
Hf03 Hf04 3.5028(6) . ?
Hf03 Hf06 3.4892(6) . ?
Hf03 O007 2.027(7) . ?
Hf03 O009 2.013(6) . ?
Hf03 O00B 2.366(7) . ?
Hf03 O00D 2.167(7) . ?
Hf03 O00F 2.338(7) . ?
Hf03 O00G 2.171(7) . ?
Hf03 O00I 2.153(7) . ?
Hf03 O00J 2.173(7) . ?
Hf04 Hf05 3.4614(6) . ?
Hf04 Hf06 3.5667(6) . ?
Hf04 O007 2.033(7) . ?
Hf04 O00A 2.055(7) . ?
Hf04 O00E 2.343(7) . ?
Hf04 O00F 2.236(7) . ?
Hf04 O00H 2.188(7) . ?
Hf04 O00O 2.220(8) . ?
Hf04 O00P 2.241(7) . ?
Hf04 O010 2.134(8) . ?
Hf05 Hf06 3.4622(6) . ?
Hf05 O008 2.089(6) . ?
Hf05 O00A 2.068(7) . ?
Hf05 O00C 2.191(7) . ?
Hf05 O00E 2.183(7) . ?
Hf05 O00S 2.289(8) . ?
Hf05 O00T 2.185(7) . ?
Hf05 O00X 2.208(8) . ?
Hf05 O011 2.268(8) . ?
Hf05 C01J 2.655(12) . ?
Hf06 O009 2.053(7) . ?
Hf06 O00A 2.057(7) . ?
Hf06 O00C 2.344(7) . ?
Hf06 O00F 2.255(7) . ?
Hf06 O00U 2.185(9) . ?
Hf06 O00V 2.224(8) . ?
Hf06 O00Z 2.191(8) . ?
Hf06 O014 2.220(8) . ?
O00B H00B 0.9800 . ?
O00C H00C 0.9800 . ?
O00D C017 1.261(13) . ?
O00E H00E 0.9800 . ?
O00F H00F 0.9800 . ?
O00G C01G 1.267(12) . ?
O00H C01F 1.235(13) . ?
O00I C01E 1.268(13) . ?
O00J C01H 1.270(14) . ?
O00K C01B 1.269(13) . ?
O00L C01G 1.269(13) . ?
O00M C017 1.260(13) . ?
O00N C018 1.266(13) . ?
O00O C01I 1.263(13) . ?
O00P C01E 1.280(13) . ?
O00Q C01B 1.260(13) . ?
O00R C01F 1.258(13) . ?
O00S C01J 1.255(15) . ?
O00T C01I 1.263(13) . ?
O00U C01C 1.261(15) . ?
O00V C01H 1.268(15) . ?
O00W C01D 1.272(13) . ?
O00X C01C 1.272(15) . ?
O00Y C01D 1.273(13) . ?
O00Z C018 1.264(13) . ?
O010 C5 1.26(2) . ?
O011 C01J 1.277(15) . ?
O012 C01L 1.183(14) . ?
O013 C01T 1.212(16) . ?
O014 H01A 0.8664 . ?
O014 H01B 0.8712 . ?
O015 H015 0.8200 . ?
O015 C22 1.44(2) . ?
O016 C3 1.302(12) . ?
C017 C01M 1.502(15) . ?
C018 C01P 1.482(15) . ?
O019 H019 0.8200 . ?
O019 C01T 1.321(18) . ?
O01A H01N 0.8200 . ?
O01A C01L 1.316(16) . ?
C01B C01Q 1.478(15) . ?
C01C C021 1.518(17) . ?
C01D C01S 1.469(16) . ?
C01E C01K 1.479(15) . ?
C01F C01X 1.529(15) . ?
C01G C01N 1.507(15) . ?
C01H C01U 1.498(15) . ?
C01I C01W 1.484(15) . ?
C01J C023 1.484(17) . ?
C01K C01O 1.460(17) . ?
C01K C01V 1.388(18) . ?
C01L C15 1.445(18) . ?
C01M C01R 1.313(17) . ?
C01M C020 1.498(17) . ?
C01N C028 1.346(17) . ?
C01N C8 1.449(18) . ?
C01O H01C 0.9600 . ?
C01O H01D 0.9600 . ?
C01O H01E 0.9600 . ?
C01P C01Z 1.368(19) . ?
C01P C6 1.43(2) . ?
C01Q C029 1.427(18) . ?
C01Q C02F 1.390(18) . ?
C01R H01F 0.9300 . ?
C01R H01G 0.9300 . ?
C01S C027 1.391(14) . ?
C01S C02D 1.466(14) . ?
C01T C02J 1.495(19) . ?
C01U C022 1.44(2) . ?
C01U C02G 1.36(2) . ?
C01V H01H 0.9300 . ?
C01V H01I 0.9300 . ?
C01W C01Y 1.346(18) . ?
C01W C02H 1.481(19) . ?
C01X C02E 1.38(2) . ?
C01X C7 1.40(2) . ?
C01Y H01J 0.9300 . ?
C01Y H01K 0.9300 . ?
C01Z H01L 0.9300 . ?
C01Z H01M 0.9300 . ?
C020 H02A 0.9600 . ?
C020 H02B 0.9600 . ?
C020 H02C 0.9600 . ?
C021 C02K 1.36(2) . ?
C021 C12 1.41(3) . ?
C022 H02D 0.9600 . ?
C022 H02E 0.9600 . ?
C022 H02F 0.9600 . ?
C023 C02L 1.36(2) . ?
C023 C9 1.43(2) . ?
C027 H02G 0.9300 . ?
C027 H02H 0.9300 . ?
C028 H02I 0.9300 . ?
C028 H02J 0.9300 . ?
C029 H02K 0.9600 . ?
C029 H02L 0.9600 . ?
C029 H02M 0.9600 . ?
C02D H02N 0.9600 . ?
C02D H02O 0.9600 . ?
C02D H02P 0.9600 . ?
C02E H02Q 0.9300 . ?
C02E H02R 0.9300 . ?
C02F H02S 0.9300 . ?
C02F H02T 0.9300 . ?
C02G H02U 0.9300 . ?
C02G H02V 0.9300 . ?
C02H H02W 0.9600 . ?
C02H H02X 0.9600 . ?
C02H H02Y 0.9600 . ?
C02I H1 0.9600 . ?
C02I H 0.9600 . ?
C02I HA 0.9600 . ?
C02I C15 1.448(15) . ?
C02J C4 1.44(2) . ?
C02J C14 1.33(3) . ?
C02K H02Z 0.9300 . ?
C02K HB 0.9300 . ?
C02L H02 0.9300 . ?
C02L HC 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C16 1.479(17) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9300 . ?
C14 H14B 0.9300 . ?
C15 C20 1.386(16) . ?
C16 C5 1.45(3) . ?
C16 C18 1.372(18) . ?
C20 H20A 0.9300 . ?
C20 H20B 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C11 1.36(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C19 1.505(18) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C19 1.463(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
O17 C5 1.23(2) . ?
C18 H18A 0.9300 . ?
C18 H18B 0.9300 . ?
O2 H2 0.8200 . ?
O2 C3 1.355(15) . ?
C3 C1 1.41(3) . ?
C1 C2 1.531(18) . ?
C1 C13 1.421(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C13 H13A 0.9300 . ?
C13 H13B 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
Hf03 Hf01 Hf02 59.982(11) . . ?
Hf03 Hf01 Hf04 60.683(12) . . ?
Hf04 Hf01 Hf02 90.809(13) . . ?
O007 Hf01 Hf02 81.32(18) . . ?
O007 Hf01 Hf03 31.51(19) . . ?
O007 Hf01 Hf04 31.5(2) . . ?
O007 Hf01 O008 94.3(3) . . ?
O007 Hf01 O00B 73.6(3) . . ?
O007 Hf01 O00E 72.9(3) . . ?
O007 Hf01 O00M 84.1(3) . . ?
O007 Hf01 O00R 84.5(3) . . ?
O007 Hf01 O00W 150.6(3) . . ?
O007 Hf01 O00Y 151.8(3) . . ?
O007 Hf01 C01D 178.6(3) . . ?
O008 Hf01 Hf02 33.28(17) . . ?
O008 Hf01 Hf03 85.81(18) . . ?
O008 Hf01 Hf04 86.08(17) . . ?
O008 Hf01 O00B 70.3(2) . . ?
O008 Hf01 O00E 70.0(2) . . ?
O008 Hf01 O00M 144.0(3) . . ?
O008 Hf01 O00R 142.7(3) . . ?
O008 Hf01 O00W 88.2(3) . . ?
O008 Hf01 O00Y 88.9(3) . . ?
O008 Hf01 C01D 86.9(3) . . ?
O00B Hf01 Hf02 37.12(17) . . ?
O00B Hf01 Hf03 42.41(18) . . ?
O00B Hf01 Hf04 99.32(18) . . ?
O00B Hf01 O00E 124.9(2) . . ?
O00B Hf01 O00M 74.9(2) . . ?
O00B Hf01 O00R 142.6(3) . . ?
O00B Hf01 O00W 79.8(3) . . ?
O00B Hf01 O00Y 133.1(3) . . ?
O00B Hf01 C01D 106.3(3) . . ?
O00E Hf01 Hf02 95.28(18) . . ?
O00E Hf01 Hf03 98.35(18) . . ?
O00E Hf01 Hf04 41.78(18) . . ?
O00E Hf01 O00M 141.3(3) . . ?
O00E Hf01 O00R 74.1(3) . . ?
O00E Hf01 O00W 134.5(3) . . ?
O00E Hf01 O00Y 82.0(3) . . ?
O00E Hf01 C01D 108.1(3) . . ?
O00M Hf01 Hf02 111.82(18) . . ?
O00M Hf01 Hf03 74.17(18) . . ?
O00M Hf01 Hf04 108.37(19) . . ?
O00M Hf01 O00R 73.0(3) . . ?
O00M Hf01 O00W 77.0(3) . . ?
O00M Hf01 O00Y 109.1(3) . . ?
O00M Hf01 C01D 94.6(3) . . ?
O00R Hf01 Hf02 164.30(19) . . ?
O00R Hf01 Hf03 109.35(19) . . ?
O00R Hf01 Hf04 73.55(19) . . ?
O00R Hf01 O00W 110.6(3) . . ?
O00R Hf01 O00Y 76.3(3) . . ?
O00R Hf01 C01D 94.9(3) . . ?
O00W Hf01 Hf02 85.08(19) . . ?
O00W Hf01 Hf03 120.1(2) . . ?
O00W Hf01 Hf04 174.2(2) . . ?
O00W Hf01 C01D 28.7(3) . . ?
O00Y Hf01 Hf02 114.2(2) . . ?
O00Y Hf01 Hf03 174.2(2) . . ?
O00Y Hf01 Hf04 121.3(2) . . ?
O00Y Hf01 O00W 57.3(3) . . ?
O00Y Hf01 C01D 28.7(3) . . ?
C01D Hf01 Hf02 99.4(2) . . ?
C01D Hf01 Hf03 148.2(3) . . ?
C01D Hf01 Hf04 149.4(2) . . ?
Hf03 Hf02 Hf01 59.695(11) . . ?
Hf06 Hf02 Hf01 90.519(13) . . ?
Hf06 Hf02 Hf03 60.437(12) . . ?
O008 Hf02 Hf01 33.51(19) . . ?
O008 Hf02 Hf03 85.73(18) . . ?
O008 Hf02 Hf06 85.93(17) . . ?
O008 Hf02 O00B 70.5(2) . . ?
O008 Hf02 O00C 69.8(3) . . ?
O008 Hf02 O00K 88.9(2) . . ?
O008 Hf02 O00L 143.4(3) . . ?
O008 Hf02 O00N 143.4(3) . . ?
O008 Hf02 O00Q 86.7(3) . . ?
O008 Hf02 C01B 86.5(3) . . ?
O009 Hf02 Hf01 80.58(16) . . ?
O009 Hf02 Hf03 30.57(19) . . ?
O009 Hf02 Hf06 32.3(2) . . ?
O009 Hf02 O008 94.2(2) . . ?
O009 Hf02 O00B 72.5(3) . . ?
O009 Hf02 O00C 73.9(3) . . ?
O009 Hf02 O00K 151.3(3) . . ?
O009 Hf02 O00L 83.7(3) . . ?
O009 Hf02 O00N 85.0(3) . . ?
O009 Hf02 O00Q 151.1(3) . . ?
O009 Hf02 C01B 179.3(3) . . ?
O00B Hf02 Hf01 37.13(16) . . ?
O00B Hf02 Hf03 42.19(18) . . ?
O00B Hf02 Hf06 98.96(18) . . ?
O00B Hf02 O00C 124.9(2) . . ?
O00B Hf02 O00K 81.8(3) . . ?
O00B Hf02 O00L 74.1(2) . . ?
O00B Hf02 O00N 141.8(3) . . ?
O00B Hf02 O00Q 133.8(3) . . ?
O00B Hf02 C01B 107.9(3) . . ?
O00C Hf02 Hf01 95.23(18) . . ?
O00C Hf02 Hf03 98.35(18) . . ?
O00C Hf02 Hf06 42.04(18) . . ?
O00C Hf02 O00K 133.2(3) . . ?
O00C Hf02 O00L 142.1(3) . . ?
O00C Hf02 O00Q 79.4(3) . . ?
O00C Hf02 C01B 106.1(3) . . ?
O00K Hf02 Hf01 86.64(18) . . ?
O00K Hf02 Hf03 121.85(18) . . ?
O00K Hf02 Hf06 174.20(18) . . ?
O00K Hf02 C01B 28.9(3) . . ?
O00L Hf02 Hf01 111.02(18) . . ?
O00L Hf02 Hf03 74.06(17) . . ?
O00L Hf02 Hf06 108.74(18) . . ?
O00L Hf02 O00K 77.0(3) . . ?
O00L Hf02 O00Q 112.2(3) . . ?
O00L Hf02 C01B 95.9(3) . . ?
O00N Hf02 Hf01 164.42(19) . . ?
O00N Hf02 Hf03 109.11(19) . . ?
O00N Hf02 Hf06 74.1(2) . . ?
O00N Hf02 O00C 74.9(3) . . ?
O00N Hf02 O00K 108.9(3) . . ?
O00N Hf02 O00L 73.1(3) . . ?
O00N Hf02 O00Q 77.5(3) . . ?
O00N Hf02 C01B 94.3(3) . . ?
O00Q Hf02 Hf01 113.05(19) . . ?
O00Q Hf02 Hf03 172.37(19) . . ?
O00Q Hf02 Hf06 119.45(19) . . ?
O00Q Hf02 O00K 57.5(3) . . ?
O00Q Hf02 C01B 28.6(3) . . ?
C01B Hf02 Hf01 100.1(3) . . ?
C01B Hf02 Hf03 149.8(3) . . ?
C01B Hf02 Hf06 147.7(3) . . ?
Hf01 Hf03 Hf02 60.323(11) . . ?
Hf01 Hf03 Hf04 59.737(12) . . ?
Hf01 Hf03 Hf06 90.370(14) . . ?
Hf02 Hf03 Hf04 90.459(14) . . ?
Hf02 Hf03 Hf06 59.550(12) . . ?
Hf06 Hf03 Hf04 61.343(12) . . ?
O007 Hf03 Hf01 31.79(19) . . ?
O007 Hf03 Hf02 81.83(19) . . ?
O007 Hf03 Hf04 30.41(19) . . ?
O007 Hf03 Hf06 81.69(19) . . ?
O007 Hf03 O00B 70.1(2) . . ?
O007 Hf03 O00D 84.5(3) . . ?
O007 Hf03 O00F 69.1(3) . . ?
O007 Hf03 O00G 141.7(3) . . ?
O007 Hf03 O00I 85.5(3) . . ?
O007 Hf03 O00J 143.0(3) . . ?
O009 Hf03 Hf01 81.32(19) . . ?
O009 Hf03 Hf02 30.8(2) . . ?
O009 Hf03 Hf04 82.21(19) . . ?
O009 Hf03 Hf06 31.2(2) . . ?
O009 Hf03 O007 89.6(3) . . ?
O009 Hf03 O00B 68.9(3) . . ?
O009 Hf03 O00D 141.2(3) . . ?
O009 Hf03 O00F 70.6(3) . . ?
O009 Hf03 O00G 84.1(3) . . ?
O009 Hf03 O00I 143.3(3) . . ?
O009 Hf03 O00J 85.3(3) . . ?
O00B Hf03 Hf01 38.56(15) . . ?
O00B Hf03 Hf02 38.36(16) . . ?
O00B Hf03 Hf04 94.89(15) . . ?
O00B Hf03 Hf06 94.59(16) . . ?
O00D Hf03 Hf01 73.62(18) . . ?
O00D Hf03 Hf02 110.51(19) . . ?
O00D Hf03 Hf04 108.69(17) . . ?
O00D Hf03 Hf06 163.99(18) . . ?
O00D Hf03 O00B 73.0(2) . . ?
O00D Hf03 O00F 139.8(2) . . ?
O00D Hf03 O00G 77.4(3) . . ?
O00D Hf03 O00J 120.9(3) . . ?
O00F Hf03 Hf01 95.31(16) . . ?
O00F Hf03 Hf02 95.65(16) . . ?
O00F Hf03 Hf04 38.96(16) . . ?
O00F Hf03 Hf06 39.68(16) . . ?
O00F Hf03 O00B 121.4(2) . . ?
O00G Hf03 Hf01 109.97(19) . . ?
O00G Hf03 Hf02 73.57(19) . . ?
O00G Hf03 Hf04 164.02(19) . . ?
O00G Hf03 Hf06 109.0(2) . . ?
O00G Hf03 O00B 72.4(2) . . ?
O00G Hf03 O00F 141.1(3) . . ?
O00G Hf03 O00J 74.2(3) . . ?
O00I Hf03 Hf01 110.46(19) . . ?
O00I Hf03 Hf02 165.8(2) . . ?
O00I Hf03 Hf04 75.3(2) . . ?
O00I Hf03 Hf06 112.2(2) . . ?
O00I Hf03 O00B 140.8(3) . . ?
O00I Hf03 O00D 74.5(3) . . ?
O00I Hf03 O00F 73.7(3) . . ?
O00I Hf03 O00G 120.6(3) . . ?
O00I Hf03 O00J 77.3(3) . . ?
O00J Hf03 Hf01 165.4(2) . . ?
O00J Hf03 Hf02 109.40(19) . . ?
O00J Hf03 Hf04 112.7(2) . . ?
O00J Hf03 Hf06 75.1(2) . . ?
O00J Hf03 O00B 139.4(2) . . ?
O00J Hf03 O00F 74.6(3) . . ?
Hf01 Hf04 Hf03 59.580(11) . . ?
Hf01 Hf04 Hf06 89.005(13) . . ?
Hf03 Hf04 Hf06 59.140(12) . . ?
Hf05 Hf04 Hf01 60.598(12) . . ?
Hf05 Hf04 Hf03 89.534(13) . . ?
Hf05 Hf04 Hf06 59.003(12) . . ?
O007 Hf04 Hf01 31.72(18) . . ?
O007 Hf04 Hf03 30.31(18) . . ?
O007 Hf04 Hf05 81.51(19) . . ?
O007 Hf04 Hf06 79.61(18) . . ?
O007 Hf04 O00A 90.5(3) . . ?
O007 Hf04 O00E 70.2(2) . . ?
O007 Hf04 O00F 71.2(3) . . ?
O007 Hf04 O00H 85.6(3) . . ?
O007 Hf04 O00O 141.5(3) . . ?
O007 Hf04 O00P 79.3(3) . . ?
O007 Hf04 O010 145.3(3) . . ?
O00A Hf04 Hf01 83.8(2) . . ?
O00A Hf04 Hf03 81.4(2) . . ?
O00A Hf04 Hf05 33.04(19) . . ?
O00A Hf04 Hf06 29.85(19) . . ?
O00A Hf04 O00E 71.3(3) . . ?
O00A Hf04 O00F 67.4(3) . . ?
O00A Hf04 O00H 143.2(3) . . ?
O00A Hf04 O00O 82.5(3) . . ?
O00A Hf04 O00P 142.1(3) . . ?
O00A Hf04 O010 99.6(3) . . ?
O00E Hf04 Hf01 38.85(16) . . ?
O00E Hf04 Hf03 94.64(16) . . ?
O00E Hf04 Hf05 38.43(17) . . ?
O00E Hf04 Hf06 93.75(17) . . ?
O00F Hf04 Hf01 97.15(17) . . ?
O00F Hf04 Hf03 41.12(18) . . ?
O00F Hf04 Hf05 94.57(17) . . ?
O00F Hf04 Hf06 37.59(17) . . ?
O00F Hf04 O00E 122.0(2) . . ?
O00F Hf04 O00P 74.7(3) . . ?
O00H Hf04 Hf01 73.81(19) . . ?
O00H Hf04 Hf03 110.1(2) . . ?
O00H Hf04 Hf05 110.4(2) . . ?
O00H Hf04 Hf06 162.82(19) . . ?
O00H Hf04 O00E 72.9(3) . . ?
O00H Hf04 O00F 143.0(3) . . ?
O00H Hf04 O00O 78.3(3) . . ?
O00H Hf04 O00P 72.9(3) . . ?
O00O Hf04 Hf01 109.82(19) . . ?
O00O Hf04 Hf03 161.6(2) . . ?
O00O Hf04 Hf05 72.08(19) . . ?
O00O Hf04 Hf06 108.3(2) . . ?
O00O Hf04 O00E 71.7(3) . . ?
O00O Hf04 O00F 136.9(3) . . ?
O00O Hf04 O00P 127.0(3) . . ?
O00P Hf04 Hf01 103.5(2) . . ?
O00P Hf04 Hf03 71.4(2) . . ?
O00P Hf04 Hf05 160.2(2) . . ?
O00P Hf04 Hf06 112.32(19) . . ?
O00P Hf04 O00E 135.3(3) . . ?
O010 Hf04 Hf01 175.9(2) . . ?
O010 Hf04 Hf03 118.5(2) . . ?
O010 Hf04 Hf05 123.4(3) . . ?
O010 Hf04 Hf06 92.8(3) . . ?
O010 Hf04 O00E 144.5(3) . . ?
O010 Hf04 O00F 82.2(3) . . ?
O010 Hf04 O00H 104.3(3) . . ?
O010 Hf04 O00O 73.1(3) . . ?
O010 Hf04 O00P 72.4(3) . . ?
Hf04 Hf05 Hf01 59.822(12) . . ?
Hf04 Hf05 Hf06 62.016(12) . . ?
Hf06 Hf05 Hf01 90.276(14) . . ?
O008 Hf05 Hf01 33.33(18) . . ?
O008 Hf05 Hf04 86.38(18) . . ?
O008 Hf05 Hf06 85.71(18) . . ?
O008 Hf05 O00C 70.0(3) . . ?
O008 Hf05 O00E 70.6(2) . . ?
O008 Hf05 O00S 87.2(3) . . ?
O008 Hf05 O00T 143.8(3) . . ?
O008 Hf05 O00X 143.2(3) . . ?
O008 Hf05 O011 90.3(3) . . ?
O008 Hf05 C01J 89.3(3) . . ?
O00A Hf05 Hf01 82.9(2) . . ?
O00A Hf05 Hf04 32.80(19) . . ?
O00A Hf05 Hf06 32.8(2) . . ?
O00A Hf05 O008 96.7(3) . . ?
O00A Hf05 O00C 74.6(3) . . ?
O00A Hf05 O00E 74.5(3) . . ?
O00A Hf05 O00S 151.3(3) . . ?
O00A Hf05 O00T 85.0(3) . . ?
O00A Hf05 O00X 83.1(3) . . ?
O00A Hf05 O011 150.9(3) . . ?
O00A Hf05 C01J 174.0(3) . . ?
O00C Hf05 Hf01 95.25(18) . . ?
O00C Hf05 Hf04 100.06(18) . . ?
O00C Hf05 Hf06 41.89(18) . . ?
O00C Hf05 O00S 132.5(3) . . ?
O00C Hf05 O00X 74.6(3) . . ?
O00C Hf05 O011 81.5(3) . . ?
O00C Hf05 C01J 108.0(3) . . ?
O00E Hf05 Hf01 37.40(17) . . ?
O00E Hf05 Hf04 41.86(18) . . ?
O00E Hf05 Hf06 99.74(18) . . ?
O00E Hf05 O00C 125.6(3) . . ?
O00E Hf05 O00S 80.2(3) . . ?
O00E Hf05 O00T 75.2(3) . . ?
O00E Hf05 O00X 142.3(3) . . ?
O00E Hf05 O011 134.1(3) . . ?
O00E Hf05 C01J 107.3(4) . . ?
O00S Hf05 Hf01 85.1(2) . . ?
O00S Hf05 Hf04 120.0(2) . . ?
O00S Hf05 Hf06 172.4(2) . . ?
O00S Hf05 C01J 28.2(4) . . ?
O00T Hf05 Hf01 112.3(2) . . ?
O00T Hf05 Hf04 75.7(2) . . ?
O00T Hf05 Hf06 111.7(2) . . ?
O00T Hf05 O00C 143.4(3) . . ?
O00T Hf05 O00S 75.6(3) . . ?
O00T Hf05 O00X 73.0(3) . . ?
O00T Hf05 O011 105.6(3) . . ?
O00T Hf05 C01J 89.9(3) . . ?
O00X Hf05 Hf01 164.4(2) . . ?
O00X Hf05 Hf04 109.6(2) . . ?
O00X Hf05 Hf06 74.3(2) . . ?
O00X Hf05 O00S 110.4(3) . . ?
O00X Hf05 O011 74.7(3) . . ?
O00X Hf05 C01J 92.4(4) . . ?
O011 Hf05 Hf01 116.1(2) . . ?
O011 Hf05 Hf04 175.6(2) . . ?
O011 Hf05 Hf06 120.6(2) . . ?
O011 Hf05 O00S 56.9(3) . . ?
O011 Hf05 C01J 28.7(4) . . ?
C01J Hf05 Hf01 102.1(3) . . ?
C01J Hf05 Hf04 148.1(3) . . ?
C01J Hf05 Hf06 149.0(3) . . ?
Hf02 Hf06 Hf03 60.013(12) . . ?
Hf02 Hf06 Hf04 89.666(13) . . ?
Hf02 Hf06 Hf05 60.820(12) . . ?
Hf03 Hf06 Hf04 59.517(12) . . ?
Hf05 Hf06 Hf03 89.745(14) . . ?
Hf05 Hf06 Hf04 58.980(12) . . ?
O009 Hf06 Hf02 31.81(19) . . ?
O009 Hf06 Hf03 30.56(17) . . ?
O009 Hf06 Hf04 80.07(16) . . ?
O009 Hf06 Hf05 81.56(19) . . ?
O009 Hf06 O00A 90.8(3) . . ?
O009 Hf06 O00C 70.5(3) . . ?
O009 Hf06 O00F 71.7(2) . . ?
O009 Hf06 O00U 144.0(3) . . ?
O009 Hf06 O00V 81.1(3) . . ?
O009 Hf06 O00Z 85.3(3) . . ?
O009 Hf06 O014 144.6(3) . . ?
O00A Hf06 Hf02 84.2(2) . . ?
O00A Hf06 Hf03 81.7(2) . . ?
O00A Hf06 Hf04 29.82(19) . . ?
O00A Hf06 Hf05 33.04(19) . . ?
O00A Hf06 O00C 71.5(3) . . ?
O00A Hf06 O00F 67.0(3) . . ?
O00A Hf06 O00U 83.4(3) . . ?
O00A Hf06 O00V 141.5(3) . . ?
O00A Hf06 O00Z 143.9(3) . . ?
O00A Hf06 O014 95.7(3) . . ?
O00C Hf06 Hf02 39.10(17) . . ?
O00C Hf06 Hf03 95.27(17) . . ?
O00C Hf06 Hf04 94.17(17) . . ?
O00C Hf06 Hf05 38.63(17) . . ?
O00F Hf06 Hf02 97.73(17) . . ?
O00F Hf06 Hf03 41.47(18) . . ?
O00F Hf06 Hf04 37.23(17) . . ?
O00F Hf06 Hf05 94.21(17) . . ?
O00F Hf06 O00C 122.3(2) . . ?
O00U Hf06 Hf02 112.2(2) . . ?
O00U Hf06 Hf03 163.9(2) . . ?
O00U Hf06 Hf04 108.5(2) . . ?
O00U Hf06 Hf05 74.3(2) . . ?
O00U Hf06 O00C 73.9(3) . . ?
O00U Hf06 O00F 135.5(3) . . ?
O00U Hf06 O00V 123.8(3) . . ?
O00U Hf06 O00Z 79.1(3) . . ?
O00U Hf06 O014 71.4(4) . . ?
O00V Hf06 Hf02 105.6(2) . . ?
O00V Hf06 Hf03 72.3(2) . . ?
O00V Hf06 Hf04 111.9(2) . . ?
O00V Hf06 Hf05 161.7(2) . . ?
O00V Hf06 O00C 137.4(3) . . ?
O00V Hf06 O00F 74.7(3) . . ?
O00Z Hf06 Hf02 73.7(2) . . ?
O00Z Hf06 Hf03 109.8(2) . . ?
O00Z Hf06 Hf04 163.3(2) . . ?
O00Z Hf06 Hf05 111.1(2) . . ?
O00Z Hf06 O00C 73.3(3) . . ?
O00Z Hf06 O00F 142.9(3) . . ?
O00Z Hf06 O00V 73.3(3) . . ?
O00Z Hf06 O014 108.2(3) . . ?
O014 Hf06 Hf02 176.3(3) . . ?
O014 Hf06 Hf03 116.3(3) . . ?
O014 Hf06 Hf04 88.4(3) . . ?
O014 Hf06 Hf05 120.6(3) . . ?
O014 Hf06 O00C 144.2(3) . . ?
O014 Hf06 O00F 78.9(3) . . ?
O014 Hf06 O00V 72.2(4) . . ?
Hf03 O007 Hf01 116.7(3) . . ?
Hf03 O007 Hf04 119.3(3) . . ?
Hf04 O007 Hf01 116.7(3) . . ?
Hf02 O008 Hf01 113.2(3) . . ?
Hf02 O008 Hf05 114.2(3) . . ?
Hf05 O008 Hf01 113.4(3) . . ?
Hf02 O009 Hf06 115.9(3) . . ?
Hf03 O009 Hf02 118.6(3) . . ?
Hf03 O009 Hf06 118.2(3) . . ?
Hf04 O00A Hf05 114.2(3) . . ?
Hf04 O00A Hf06 120.3(3) . . ?
Hf06 O00A Hf05 114.1(3) . . ?
Hf01 O00B Hf03 99.0(3) . . ?
Hf01 O00B H00B 116.6 . . ?
Hf02 O00B Hf01 105.8(3) . . ?
Hf02 O00B Hf03 99.4(3) . . ?
Hf02 O00B H00B 116.6 . . ?
Hf03 O00B H00B 116.6 . . ?
Hf02 O00C Hf06 98.9(3) . . ?
Hf02 O00C H00C 116.7 . . ?
Hf05 O00C Hf02 105.6(3) . . ?
Hf05 O00C Hf06 99.5(3) . . ?
Hf05 O00C H00C 116.7 . . ?
Hf06 O00C H00C 116.7 . . ?
C017 O00D Hf03 134.3(7) . . ?
Hf01 O00E Hf04 99.4(3) . . ?
Hf01 O00E H00E 116.5 . . ?
Hf04 O00E H00E 116.5 . . ?
Hf05 O00E Hf01 105.7(3) . . ?
Hf05 O00E Hf04 99.7(3) . . ?
Hf05 O00E H00E 116.5 . . ?
Hf03 O00F H00F 116.7 . . ?
Hf04 O00F Hf03 99.9(3) . . ?
Hf04 O00F Hf06 105.2(3) . . ?
Hf04 O00F H00F 116.7 . . ?
Hf06 O00F Hf03 98.9(2) . . ?
Hf06 O00F H00F 116.7 . . ?
C01G O00G Hf03 134.7(7) . . ?
C01F O00H Hf04 133.6(7) . . ?
C01E O00I Hf03 133.1(7) . . ?
C01H O00J Hf03 132.1(7) . . ?
C01B O00K Hf02 92.0(6) . . ?
C01G O00L Hf02 132.1(6) . . ?
C017 O00M Hf01 131.2(7) . . ?
C018 O00N Hf02 133.3(7) . . ?
C01I O00O Hf04 135.7(7) . . ?
C01E O00P Hf04 135.0(7) . . ?
C01B O00Q Hf02 92.7(6) . . ?
C01F O00R Hf01 131.7(7) . . ?
C01J O00S Hf05 92.4(7) . . ?
C01I O00T Hf05 131.8(7) . . ?
C01C O00U Hf06 132.6(8) . . ?
C01H O00V Hf06 134.3(7) . . ?
C01D O00W Hf01 92.4(7) . . ?
C01C O00X Hf05 131.2(8) . . ?
C01D O00Y Hf01 93.0(6) . . ?
C018 O00Z Hf06 134.4(7) . . ?
C5 O010 Hf04 146.5(13) . . ?
C01J O011 Hf05 92.7(7) . . ?
Hf06 O014 H01A 110.1 . . ?
Hf06 O014 H01B 110.7 . . ?
H01A O014 H01B 103.3 . . ?
C22 O015 H015 109.5 . . ?
O00D C017 C01M 115.9(10) . . ?
O00M C017 O00D 126.5(10) . . ?
O00M C017 C01M 117.7(10) . . ?
O00N C018 C01P 118.3(10) . . ?
O00Z C018 O00N 124.5(9) . . ?
O00Z C018 C01P 117.2(10) . . ?
C01T O019 H019 109.5 . . ?
C01L O01A H01N 109.5 . . ?
O00K C01B Hf02 59.1(5) . . ?
O00K C01B C01Q 123.8(11) . . ?
O00Q C01B Hf02 58.7(5) . . ?
O00Q C01B O00K 117.7(10) . . ?
O00Q C01B C01Q 118.5(10) . . ?
C01Q C01B Hf02 175.0(9) . . ?
O00U C01C O00X 127.6(11) . . ?
O00U C01C C021 116.5(13) . . ?
O00X C01C C021 115.8(13) . . ?
O00W C01D Hf01 58.9(6) . . ?
O00W C01D C01S 119.4(10) . . ?
O00Y C01D Hf01 58.3(5) . . ?
O00Y C01D O00W 117.0(10) . . ?
O00Y C01D C01S 123.6(10) . . ?
C01S C01D Hf01 177.0(9) . . ?
O00I C01E O00P 124.2(10) . . ?
O00I C01E C01K 119.3(11) . . ?
O00P C01E C01K 116.5(10) . . ?
O00H C01F O00R 126.9(10) . . ?
O00H C01F C01X 117.8(10) . . ?
O00R C01F C01X 115.2(11) . . ?
O00G C01G O00L 125.6(10) . . ?
O00G C01G C01N 115.8(10) . . ?
O00L C01G C01N 118.7(9) . . ?
O00J C01H C01U 115.0(12) . . ?
O00V C01H O00J 125.5(10) . . ?
O00V C01H C01U 119.5(11) . . ?
O00O C01I O00T 124.7(10) . . ?
O00O C01I C01W 116.4(10) . . ?
O00T C01I C01W 118.9(10) . . ?
O00S C01J Hf05 59.5(6) . . ?
O00S C01J O011 118.0(11) . . ?
O00S C01J C023 120.8(13) . . ?
O011 C01J Hf05 58.6(6) . . ?
O011 C01J C023 121.2(13) . . ?
C023 C01J Hf05 176.6(9) . . ?
C01O C01K C01E 117.2(11) . . ?
C01V C01K C01E 116.7(11) . . ?
C01V C01K C01O 126.0(11) . . ?
O012 C01L O01A 125.1(11) . . ?
O012 C01L C15 119.3(12) . . ?
O01A C01L C15 115.4(12) . . ?
C01R C01M C017 120.5(12) . . ?
C01R C01M C020 124.1(12) . . ?
C020 C01M C017 115.4(10) . . ?
C028 C01N C01G 118.9(11) . . ?
C028 C01N C8 124.3(12) . . ?
C8 C01N C01G 116.7(10) . . ?
C01K C01O H01C 109.5 . . ?
C01K C01O H01D 109.5 . . ?
C01K C01O H01E 109.5 . . ?
H01C C01O H01D 109.5 . . ?
H01C C01O H01E 109.5 . . ?
H01D C01O H01E 109.5 . . ?
C01Z C01P C018 118.6(12) . . ?
C01Z C01P C6 124.7(12) . . ?
C6 C01P C018 116.7(13) . . ?
C029 C01Q C01B 117.3(11) . . ?
C02F C01Q C01B 120.1(11) . . ?
C02F C01Q C029 122.5(12) . . ?
C01M C01R H01F 120.0 . . ?
C01M C01R H01G 120.0 . . ?
H01F C01R H01G 120.0 . . ?
C01D C01S C02D 116.1(11) . . ?
C027 C01S C01D 120.2(11) . . ?
C027 C01S C02D 123.8(12) . . ?
O013 C01T O019 122.3(12) . . ?
O013 C01T C02J 124.2(16) . . ?
O019 C01T C02J 113.6(13) . . ?
C022 C01U C01H 118.2(12) . . ?
C02G C01U C01H 117.5(14) . . ?
C02G C01U C022 124.3(13) . . ?
C01K C01V H01H 120.0 . . ?
C01K C01V H01I 120.0 . . ?
H01H C01V H01I 120.0 . . ?
C01Y C01W C01I 117.5(12) . . ?
C01Y C01W C02H 125.8(12) . . ?
C02H C01W C01I 116.7(11) . . ?
C02E C01X C01F 118.5(12) . . ?
C02E C01X C7 125.9(13) . . ?
C7 C01X C01F 115.6(12) . . ?
C01W C01Y H01J 120.0 . . ?
C01W C01Y H01K 120.0 . . ?
H01J C01Y H01K 120.0 . . ?
C01P C01Z H01L 120.0 . . ?
C01P C01Z H01M 120.0 . . ?
H01L C01Z H01M 120.0 . . ?
C01M C020 H02A 109.5 . . ?
C01M C020 H02B 109.5 . . ?
C01M C020 H02C 109.5 . . ?
H02A C020 H02B 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
C02K C021 C01C 117.4(15) . . ?
C02K C021 C12 126.1(15) . . ?
C12 C021 C01C 116.4(16) . . ?
C01U C022 H02D 109.5 . . ?
C01U C022 H02E 109.5 . . ?
C01U C022 H02F 109.5 . . ?
H02D C022 H02E 109.5 . . ?
H02D C022 H02F 109.5 . . ?
H02E C022 H02F 109.5 . . ?
C02L C023 C01J 119.7(15) . . ?
C02L C023 C9 122.3(15) . . ?
C9 C023 C01J 118.0(15) . . ?
C01S C027 H02G 120.0 . . ?
C01S C027 H02H 120.0 . . ?
H02G C027 H02H 120.0 . . ?
C01N C028 H02I 120.0 . . ?
C01N C028 H02J 120.0 . . ?
H02I C028 H02J 120.0 . . ?
C01Q C029 H02K 109.5 . . ?
C01Q C029 H02L 109.5 . . ?
C01Q C029 H02M 109.5 . . ?
H02K C029 H02L 109.5 . . ?
H02K C029 H02M 109.5 . . ?
H02L C029 H02M 109.5 . . ?
C01S C02D H02N 109.5 . . ?
C01S C02D H02O 109.5 . . ?
C01S C02D H02P 109.5 . . ?
H02N C02D H02O 109.5 . . ?
H02N C02D H02P 109.5 . . ?
H02O C02D H02P 109.5 . . ?
C01X C02E H02Q 120.0 . . ?
C01X C02E H02R 120.0 . . ?
H02Q C02E H02R 120.0 . . ?
C01Q C02F H02S 120.0 . . ?
C01Q C02F H02T 120.0 . . ?
H02S C02F H02T 120.0 . . ?
C01U C02G H02U 120.0 . . ?
C01U C02G H02V 120.0 . . ?
H02U C02G H02V 120.0 . . ?
C01W C02H H02W 109.5 . . ?
C01W C02H H02X 109.5 . . ?
C01W C02H H02Y 109.5 . . ?
H02W C02H H02X 109.5 . . ?
H02W C02H H02Y 109.5 . . ?
H02X C02H H02Y 109.5 . . ?
H1 C02I H 109.5 . . ?
H1 C02I HA 109.5 . . ?
H C02I HA 109.5 . . ?
C15 C02I H1 109.5 . . ?
C15 C02I H 109.5 . . ?
C15 C02I HA 109.5 . . ?
C4 C02J C01T 118.3(17) . . ?
C14 C02J C01T 114.2(17) . . ?
C14 C02J C4 127.5(17) . . ?
C021 C02K H02Z 120.0 . . ?
C021 C02K HB 120.0 . . ?
H02Z C02K HB 120.0 . . ?
C023 C02L H02 120.0 . . ?
C023 C02L HC 120.0 . . ?
H02 C02L HC 120.0 . . ?
C02J C4 H4A 109.5 . . ?
C02J C4 H4B 109.5 . . ?
C02J C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C01P C6 H6A 109.5 . . ?
C01P C6 H6B 109.5 . . ?
C01P C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C01X C7 H7A 109.5 . . ?
C01X C7 H7B 109.5 . . ?
C01X C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C01N C8 H8A 109.5 . . ?
C01N C8 H8B 109.5 . . ?
C01N C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C023 C9 H9A 109.5 . . ?
C023 C9 H9B 109.5 . . ?
C023 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C10 H10A 109.5 . . ?
C16 C10 H10B 109.5 . . ?
C16 C10 H10C 109.5 . . ?
C021 C12 H12A 109.5 . . ?
C021 C12 H12B 109.5 . . ?
C021 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C02J C14 H14A 120.0 . . ?
C02J C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C01L C15 C02I 119.4(14) . . ?
C20 C15 C01L 118.2(14) . . ?
C20 C15 C02I 121.0(16) . . ?
C5 C16 C10 117.6(17) . . ?
C18 C16 C10 122(3) . . ?
C18 C16 C5 121(3) . . ?
C15 C20 H20A 120.0 . . ?
C15 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
O015 C22 H22A 107.2 . . ?
O015 C22 H22B 107.2 . . ?
H22A C22 H22B 106.9 . . ?
C11 C22 O015 120(2) . . ?
C11 C22 H22A 107.2 . . ?
C11 C22 H22B 107.2 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
C22 C11 H11A 106.2 . . ?
C22 C11 H11B 106.2 . . ?
C22 C11 C19 125(2) . . ?
H11A C11 H11B 106.4 . . ?
C19 C11 H11A 106.2 . . ?
C19 C11 H11B 106.2 . . ?
C21 C19 H19A 107.6 . . ?
C21 C19 H19B 107.6 . . ?
C11 C19 C21 119(3) . . ?
C11 C19 H19A 107.6 . . ?
C11 C19 H19B 107.6 . . ?
H19A C19 H19B 107.0 . . ?
O010 C5 C16 127.2(18) . . ?
O17 C5 O010 122(2) . . ?
O17 C5 C16 110.9(18) . . ?
C16 C18 H18A 120.0 . . ?
C16 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
C3 O2 H2 109.5 . . ?
O016 C3 O2 113.7(15) . . ?
O016 C3 C1 126.9(17) . . ?
O2 C3 C1 119.1(15) . . ?
C3 C1 C2 111.7(17) . . ?
C3 C1 C13 109(2) . . ?
C13 C1 C2 136(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C13 H13A 120.0 . . ?
C1 C13 H13B 120.0 . . ?
H13A C13 H13B 120.0 . . ?

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
Hf01 O00M C017 O00D -2.7(16) . . . . ?
Hf01 O00M C017 C01M 176.4(7) . . . . ?
Hf01 O00R C01F O00H 5.0(17) . . . . ?
Hf01 O00R C01F C01X -176.7(8) . . . . ?
Hf01 O00W C01D O00Y -5.0(10) . . . . ?
Hf01 O00W C01D C01S 177.2(10) . . . . ?
Hf01 O00Y C01D O00W 5.1(10) . . . . ?
Hf01 O00Y C01D C01S -177.3(10) . . . . ?
Hf02 O00K C01B O00Q 3.6(10) . . . . ?
Hf02 O00K C01B C01Q -175.1(11) . . . . ?
Hf02 O00L C01G O00G -1.6(16) . . . . ?
Hf02 O00L C01G C01N 179.6(8) . . . . ?
Hf02 O00N C018 O00Z -1.2(17) . . . . ?
Hf02 O00N C018 C01P 177.5(7) . . . . ?
Hf02 O00Q C01B O00K -3.6(10) . . . . ?
Hf02 O00Q C01B C01Q 175.2(10) . . . . ?
Hf03 O00D C017 O00M 6.0(16) . . . . ?
Hf03 O00D C017 C01M -173.0(7) . . . . ?
Hf03 O00G C01G O00L -1.5(17) . . . . ?
Hf03 O00G C01G C01N 177.4(8) . . . . ?
Hf03 O00I C01E O00P -9.0(18) . . . . ?
Hf03 O00I C01E C01K 169.6(7) . . . . ?
Hf03 O00J C01H O00V 11.7(16) . . . . ?
Hf03 O00J C01H C01U -168.4(7) . . . . ?
Hf04 O00H C01F O00R -8.6(18) . . . . ?
Hf04 O00H C01F C01X 173.2(8) . . . . ?
Hf04 O00O C01I O00T -3.2(17) . . . . ?
Hf04 O00O C01I C01W 178.6(7) . . . . ?
Hf04 O00P C01E O00I -3.1(18) . . . . ?
Hf04 O00P C01E C01K 178.2(7) . . . . ?
Hf04 O010 C5 C16 -70(3) . . . . ?
Hf04 O010 C5 O17 117(3) . . . . ?
Hf05 O00S C01J O011 2.7(11) . . . . ?
Hf05 O00S C01J C023 -176.0(11) . . . . ?
Hf05 O00T C01I O00O 4.5(16) . . . . ?
Hf05 O00T C01I C01W -177.3(7) . . . . ?
Hf05 O00X C01C O00U -3.5(18) . . . . ?
Hf05 O00X C01C C021 -178.7(8) . . . . ?
Hf05 O011 C01J O00S -2.7(11) . . . . ?
Hf05 O011 C01J C023 176.0(10) . . . . ?
Hf06 O00U C01C O00X 2.5(19) . . . . ?
Hf06 O00U C01C C021 177.7(9) . . . . ?
Hf06 O00V C01H O00J -5.7(17) . . . . ?
Hf06 O00V C01H C01U 174.4(7) . . . . ?
Hf06 O00Z C018 O00N 4.4(17) . . . . ?
Hf06 O00Z C018 C01P -174.4(8) . . . . ?
O00D C017 C01M C01R 163.5(12) . . . . ?
O00D C017 C01M C020 -14.1(15) . . . . ?
O00G C01G C01N C028 -169.1(13) . . . . ?
O00G C01G C01N C8 10.5(18) . . . . ?
O00H C01F C01X C02E -179.0(14) . . . . ?
O00H C01F C01X C7 1.5(19) . . . . ?
O00I C01E C01K C01O -176.6(11) . . . . ?
O00I C01E C01K C01V 5.0(17) . . . . ?
O00J C01H C01U C022 6.3(16) . . . . ?
O00J C01H C01U C02G -175.6(11) . . . . ?
O00K C01B C01Q C029 -10.3(19) . . . . ?
O00K C01B C01Q C02F 172.6(13) . . . . ?
O00L C01G C01N C028 9.8(19) . . . . ?
O00L C01G C01N C8 -170.6(14) . . . . ?
O00M C017 C01M C01R -15.7(18) . . . . ?
O00M C017 C01M C020 166.8(11) . . . . ?
O00N C018 C01P C01Z -6.5(17) . . . . ?
O00N C018 C01P C6 176.2(13) . . . . ?
O00O C01I C01W C01Y 170.7(12) . . . . ?
O00O C01I C01W C02H -9.8(16) . . . . ?
O00P C01E C01K C01O 2.2(16) . . . . ?
O00P C01E C01K C01V -176.3(11) . . . . ?
O00Q C01B C01Q C029 171.0(12) . . . . ?
O00Q C01B C01Q C02F -6.1(19) . . . . ?
O00R C01F C01X C02E 2.6(19) . . . . ?
O00R C01F C01X C7 -176.9(14) . . . . ?
O00S C01J C023 C02L 168.8(14) . . . . ?
O00S C01J C023 C9 -8(2) . . . . ?
O00T C01I C01W C01Y -7.6(17) . . . . ?
O00T C01I C01W C02H 171.9(12) . . . . ?
O00U C01C C021 C02K -163.2(13) . . . . ?
O00U C01C C021 C12 20(2) . . . . ?
O00V C01H C01U C022 -173.8(12) . . . . ?
O00V C01H C01U C02G 4.3(17) . . . . ?
O00W C01D C01S C027 3(2) . . . . ?
O00W C01D C01S C02D -176.8(12) . . . . ?
O00X C01C C021 C02K 12.7(19) . . . . ?
O00X C01C C021 C12 -164.3(17) . . . . ?
O00Y C01D C01S C027 -174.6(13) . . . . ?
O00Y C01D C01S C02D 5.6(19) . . . . ?
O00Z C018 C01P C01Z 172.3(12) . . . . ?
O00Z C018 C01P C6 -5.0(18) . . . . ?
O011 C01J C023 C02L -10(2) . . . . ?
O011 C01J C023 C9 173.1(16) . . . . ?
O012 C01L C15 C02I 173.0(17) . . . . ?
O012 C01L C15 C20 6(3) . . . . ?
O013 C01T C02J C4 178.5(15) . . . . ?
O013 C01T C02J C14 -1(2) . . . . ?
O015 C22 C11 C19 20(6) . . . . ?
O016 C3 C1 C2 9(4) . . . . ?
O016 C3 C1 C13 172(2) . . . . ?
O019 C01T C02J C4 -1(2) . . . . ?
O019 C01T C02J C14 179.7(17) . . . . ?
O01A C01L C15 C02I -11(3) . . . . ?
O01A C01L C15 C20 -178(2) . . . . ?
C10 C16 C5 O010 18(4) . . . . ?
C10 C16 C5 O17 -168(2) . . . . ?
C22 C11 C19 C21 174(3) . . . . ?
C18 C16 C5 O010 -163(3) . . . . ?
C18 C16 C5 O17 11(5) . . . . ?
O2 C3 C1 C2 -178(2) . . . . ?
O2 C3 C1 C13 -16(3) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 0.500 614 217 ' '
2 0.500 0.500 1.000 613 217 ' '
3 0.183 0.065 0.154 47 4 ' '
4 0.183 0.435 0.654 47 4 ' '
5 0.817 0.565 0.346 46 4 ' '
6 0.817 0.935 0.846 47 4 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_date_sample_data_collection 2020-12-13
_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 1.931
_oxdiff_exptl_absorpt_empirical_full_min 0.636
