# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data___tmp___sq
_database_code_depnum_ccdc_archive 'CCDC 2351583'
loop_
_audit_author_name
_audit_author_address
'Yinglin Li'
;South China Normal University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H6 N3 O10 Zr, C14 H6 N2 O6, 1.8[C3H7NO]'
_chemical_formula_sum            'C35 H12 N5 O16 Zr'
_chemical_formula_weight         849.72
_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 0.0033 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'
N N 0.0061 0.0033 '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'
Zr Zr -2.9673 0.5597 '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                   14.6563(15)
_cell_length_b                   21.5556(19)
_cell_length_c                   11.8123(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.996(3)
_cell_angle_gamma                90
_cell_volume                     3636.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4470
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6737
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1215 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.9038.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19175
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.219
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4751
_reflns_number_total             6343
_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       Zr9L3
_computing_data_collection       ?
_computing_data_reduction        Zr9L3
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.946
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+15.4023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1763
_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
2.a Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00Z(H00Z), C013(H013), C017(H017), C018(H018), C019(H019),
 C01C(H01C), C01H(H01H), C01K(H01K), C01M(H01M)
2.b Idealised tetrahedral OH refined as rotating group:
 O00D(H00D), O00H(H00H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Zr01 Zr 0.07444(3) 0.02728(2) 0.41317(5) 0.01518(17) Uani 1 1 d . . . . .
O002 O 0.1160(3) 0.09808(16) 0.5465(3) 0.0187(8) Uani 1 1 d . . . . .
O003 O -0.0658(3) 0.02036(17) 0.4298(3) 0.0202(8) Uani 1 1 d . . . . .
O004 O 0.0212(3) 0.12001(17) 0.3428(3) 0.0196(8) Uani 1 1 d . . . . .
O005 O 0.2140(2) -0.01791(17) 0.4866(3) 0.0209(9) Uani 1 1 d . . . . .
O006 O 0.0989(3) 0.50105(18) 0.4824(4) 0.0250(9) Uani 1 1 d . . . . .
O007 O -0.0057(3) 0.51993(16) 0.2713(3) 0.0230(9) Uani 1 1 d . . . . .
O008 O 0.1835(2) 0.07012(19) 0.3414(3) 0.0254(9) Uani 1 1 d . . . . .
O009 O 0.1909(3) 0.19119(19) 0.6846(4) 0.0281(10) Uani 1 1 d . . . . .
O00A O -0.0691(3) 0.42869(18) 0.1430(3) 0.0228(9) Uani 1 1 d . . . . .
N00B N 0.2728(3) 0.0516(2) 0.3832(4) 0.0227(11) Uani 1 1 d . . . . .
N00C N 0.1040(3) 0.1584(2) 0.5109(4) 0.0207(11) Uani 1 1 d . . . . .
O00D O 0.8951(3) 0.1202(2) 1.1049(4) 0.0388(12) Uani 1 1 d . . . . .
H00D H 0.922235 0.085868 1.120325 0.058 Uiso 1 1 calc R U . . .
N00E N 0.0152(3) 0.4613(2) 0.3129(4) 0.0195(10) Uani 1 1 d . . . . .
O00F O 0.3496(3) 0.1024(2) 0.6245(4) 0.0404(12) Uani 1 1 d . . . . .
O00G O 0.3283(3) 0.1323(2) 0.2958(4) 0.0398(12) Uani 1 1 d . . . . .
O00H O 0.2330(3) 0.0626(2) 0.7531(5) 0.0439(13) Uani 1 1 d . . . . .
H00H H 0.211063 0.087671 0.699363 0.066 Uiso 1 1 calc R U . . .
O00I O 0.7787(4) 0.0838(2) 1.2316(4) 0.0468(13) Uani 1 1 d . . . . .
O00J O 0.2945(3) 0.0548(3) 0.9761(5) 0.0496(14) Uani 1 1 d . . . . .
C00K C 0.0516(4) 0.1665(2) 0.4017(5) 0.0185(12) Uani 1 1 d . . . . .
O00L O 0.8332(3) 0.1319(3) 0.8786(5) 0.0508(14) Uani 1 1 d . . . . .
C00M C 0.1225(4) 0.2683(3) 0.5481(5) 0.0191(12) Uani 1 1 d . . . . .
C00N C 0.0319(4) 0.2301(2) 0.3598(5) 0.0199(12) Uani 1 1 d . . . . .
C00O C 0.2836(4) 0.0031(3) 0.4584(5) 0.0200(12) Uani 1 1 d . . . . .
N00P N 0.8025(4) 0.1104(3) 1.0536(5) 0.0325(13) Uani 1 1 d . . . . .
C00Q C -0.0030(4) 0.3510(3) 0.2804(5) 0.0201(12) Uani 1 1 d . . . . .
C00R C -0.0215(4) 0.4148(3) 0.2414(5) 0.0186(12) Uani 1 1 d . . . . .
C00S C -0.0387(4) 0.3012(3) 0.2102(5) 0.0220(13) Uani 1 1 d . . . . .
H00S H -0.075210 0.308524 0.134130 0.026 Uiso 1 1 calc R U . . .
C00T C 0.0529(4) 0.3410(3) 0.3938(5) 0.0197(12) Uani 1 1 d . . . . .
C00U C 0.5456(4) -0.0109(3) 0.5226(5) 0.0205(12) Uani 1 1 d . . . . .
C00V C 0.0698(4) 0.2796(2) 0.4344(5) 0.0188(12) Uani 1 1 d . . . . .
C00W C 0.6220(4) 0.0225(3) 0.4985(5) 0.0226(13) Uani 1 1 d . . . . .
N00X N 0.3262(4) 0.0775(3) 0.8009(5) 0.0362(13) Uani 1 1 d . . . . .
C00Y C 0.0871(4) 0.3909(3) 0.4686(5) 0.0204(12) Uani 1 1 d . . . . .
C00Z C 0.1352(4) 0.3793(3) 0.5794(5) 0.0219(13) Uani 1 1 d . . . . .
H00Z H 0.156440 0.413108 0.630221 0.026 Uiso 1 1 calc R U . . .
C010 C 0.4414(4) 0.0652(3) 0.4098(5) 0.0237(13) Uani 1 1 d . . . . .
C012 C 0.3450(4) 0.0871(3) 0.3561(5) 0.0268(14) Uani 1 1 d . . . . .
C013 C -0.0218(4) 0.2414(3) 0.2495(5) 0.0208(12) Uani 1 1 d . . . . .
H013 H -0.047131 0.207681 0.200751 0.025 Uiso 1 1 calc R U . . .
C014 C 0.1435(4) 0.2047(3) 0.5894(5) 0.0223(13) Uani 1 1 d . . . . .
C015 C 0.0702(4) 0.4556(3) 0.4272(5) 0.0220(13) Uani 1 1 d . . . . .
C017 C 0.1536(4) 0.3191(3) 0.6193(5) 0.0255(13) Uani 1 1 d . . . . .
H017 H 0.188061 0.312311 0.696572 0.031 Uiso 1 1 calc R U . . .
C018 C 0.6082(4) 0.0760(3) 0.4351(5) 0.0247(13) Uani 1 1 d . . . . .
H018 H 0.660276 0.098551 0.421144 0.030 Uiso 1 1 calc R U . . .
C019 C 0.5168(4) 0.0977(3) 0.3907(5) 0.0271(14) Uani 1 1 d . . . . .
H019 H 0.507172 0.135100 0.347224 0.033 Uiso 1 1 calc R U . . .
C01A C 0.6120(4) 0.0970(3) 0.9519(6) 0.0316(15) Uani 1 1 d . . . . .
C01B C 0.6450(4) 0.0876(3) 1.0724(6) 0.0318(15) Uani 1 1 d . . . . .
C01C C 0.5458(5) 0.1165(3) 0.7154(6) 0.0349(16) Uani 1 1 d . . . . .
H01C H 0.523800 0.123438 0.634426 0.042 Uiso 1 1 calc R U . . .
C01D C 0.5147(4) 0.0921(3) 0.9015(6) 0.0292(14) Uani 1 1 d . . . . .
C01E C 0.3817(4) 0.0946(3) 0.7266(6) 0.0307(15) Uani 1 1 d . . . . .
C01F C 0.7764(4) 0.1183(3) 0.9342(6) 0.0339(15) Uani 1 1 d . . . . .
C01G C 0.7452(5) 0.0923(3) 1.1274(6) 0.0366(16) Uani 1 1 d . . . . .
C01H C 0.4855(5) 0.0679(3) 1.0885(6) 0.0368(16) Uani 1 1 d . . . . .
H01H H 0.442930 0.058474 1.135925 0.044 Uiso 1 1 calc R U . . .
C01I C 0.4534(4) 0.0763(3) 0.9726(6) 0.0352(16) Uani 1 1 d . . . . .
C01J C 0.4831(5) 0.1013(3) 0.7806(6) 0.0334(15) Uani 1 1 d . . . . .
C01K C 0.5823(5) 0.0730(3) 1.1388(6) 0.0373(16) Uani 1 1 d . . . . .
H01K H 0.604310 0.066139 1.219821 0.045 Uiso 1 1 calc R U . . .
C01L C 0.6748(5) 0.1128(3) 0.8810(6) 0.0341(15) Uani 1 1 d . . . . .
C01M C 0.6411(5) 0.1220(3) 0.7646(6) 0.0376(16) Uani 1 1 d . . . . .
H01M H 0.683045 0.132317 0.716833 0.045 Uiso 1 1 calc R U . . .
C01N C 0.3520(5) 0.0693(3) 0.9209(6) 0.0364(16) Uani 1 1 d . . . . .


_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
Zr01 Zr01 3.5164(10) 3_556 ?
Zr01 O002 2.179(4) . ?
Zr01 O003 2.149(4) 3_556 ?
Zr01 O003 2.113(4) . ?
Zr01 O004 2.237(4) . ?
Zr01 O005 2.256(4) . ?
Zr01 O007 2.191(4) 2_545 ?
Zr01 O008 2.177(4) . ?
Zr01 O00A 2.223(4) 2_545 ?
O002 N00C 1.366(6) . ?
O004 C00K 1.243(6) . ?
O005 C00O 1.229(6) . ?
O006 C015 1.200(7) . ?
O007 N00E 1.366(6) . ?
O008 N00B 1.351(6) . ?
O009 C014 1.217(7) . ?
O00A C00R 1.250(7) . ?
N00B C00O 1.357(7) . ?
N00B C012 1.399(8) . ?
N00C C00K 1.357(7) . ?
N00C C014 1.395(7) . ?
O00D H00D 0.8400 . ?
O00D N00P 1.372(7) . ?
N00E C00R 1.342(7) . ?
N00E C015 1.414(7) . ?
O00F C01E 1.203(8) . ?
O00G C012 1.198(7) . ?
O00H H00H 0.8400 . ?
O00H N00X 1.392(7) . ?
O00I C01G 1.232(8) . ?
O00J C01N 1.217(8) . ?
C00K C00N 1.463(8) . ?
O00L C01F 1.208(8) . ?
C00M C00V 1.411(8) . ?
C00M C014 1.465(8) . ?
C00M C017 1.393(8) . ?
C00N C00V 1.416(8) . ?
C00N C013 1.384(8) . ?
C00O C00W 1.470(8) 3_656 ?
N00P C01F 1.386(9) . ?
N00P C01G 1.396(9) . ?
C00Q C00R 1.456(8) . ?
C00Q C00S 1.384(8) . ?
C00Q C00T 1.421(8) . ?
C00S H00S 0.9500 . ?
C00S C013 1.374(8) . ?
C00T C00V 1.410(8) . ?
C00T C00Y 1.410(8) . ?
C00U C00U 1.404(11) 3_656 ?
C00U C00W 1.413(8) . ?
C00U C010 1.406(8) 3_656 ?
C00W C018 1.366(8) . ?
N00X C01E 1.375(9) . ?
N00X C01N 1.393(9) . ?
C00Y C00Z 1.364(8) . ?
C00Y C015 1.479(8) . ?
C00Z H00Z 0.9500 . ?
C00Z C017 1.387(8) . ?
C010 C012 1.491(8) . ?
C010 C019 1.368(8) . ?
C013 H013 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C018 C019 1.405(8) . ?
C019 H019 0.9500 . ?
C01A C01B 1.412(9) . ?
C01A C01D 1.420(9) . ?
C01A C01L 1.418(9) . ?
C01B C01G 1.470(9) . ?
C01B C01K 1.372(9) . ?
C01C H01C 0.9500 . ?
C01C C01J 1.365(9) . ?
C01C C01M 1.392(9) . ?
C01D C01I 1.402(9) . ?
C01D C01J 1.413(9) . ?
C01E C01J 1.487(9) . ?
C01F C01L 1.484(9) . ?
C01H H01H 0.9500 . ?
C01H C01I 1.356(9) . ?
C01H C01K 1.414(9) . ?
C01I C01N 1.482(9) . ?
C01K H01K 0.9500 . ?
C01L C01M 1.367(9) . ?
C01M H01M 0.9500 . ?

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
O002 Zr01 Zr01 85.52(10) . 3_556 ?
O002 Zr01 O004 70.13(13) . . ?
O002 Zr01 O005 86.71(14) . . ?
O002 Zr01 O007 139.52(13) . 2_545 ?
O002 Zr01 O00A 150.56(14) . 2_545 ?
O003 Zr01 Zr01 34.08(10) 3_556 3_556 ?
O003 Zr01 Zr01 34.73(10) . 3_556 ?
O003 Zr01 O002 95.85(14) . . ?
O003 Zr01 O002 76.81(14) 3_556 . ?
O003 Zr01 O003 68.81(17) . 3_556 ?
O003 Zr01 O004 131.63(14) 3_556 . ?
O003 Zr01 O004 80.34(14) . . ?
O003 Zr01 O005 71.71(14) 3_556 . ?
O003 Zr01 O005 138.64(14) . . ?
O003 Zr01 O007 136.11(14) 3_556 2_545 ?
O003 Zr01 O007 81.24(15) . 2_545 ?
O003 Zr01 O008 136.90(14) 3_556 . ?
O003 Zr01 O008 151.76(14) . . ?
O003 Zr01 O00A 78.23(14) 3_556 2_545 ?
O003 Zr01 O00A 89.45(14) . 2_545 ?
O004 Zr01 Zr01 107.76(10) . 3_556 ?
O004 Zr01 O005 137.67(13) . . ?
O005 Zr01 Zr01 105.03(10) . 3_556 ?
O007 Zr01 Zr01 110.42(11) 2_545 3_556 ?
O007 Zr01 O004 69.58(13) 2_545 . ?
O007 Zr01 O005 121.72(14) 2_545 . ?
O007 Zr01 O00A 69.90(14) 2_545 2_545 ?
O008 Zr01 Zr01 167.34(11) . 3_556 ?
O008 Zr01 O002 82.77(15) . . ?
O008 Zr01 O004 72.64(14) . . ?
O008 Zr01 O005 69.57(14) . . ?
O008 Zr01 O007 81.79(15) . 2_545 ?
O008 Zr01 O00A 105.61(15) . 2_545 ?
O00A Zr01 Zr01 82.50(10) 2_545 3_556 ?
O00A Zr01 O004 139.24(14) 2_545 . ?
O00A Zr01 O005 70.74(14) 2_545 . ?
N00C O002 Zr01 116.7(3) . . ?
Zr01 O003 Zr01 111.19(17) . 3_556 ?
C00K O004 Zr01 117.5(3) . . ?
C00O O005 Zr01 118.2(4) . . ?
N00E O007 Zr01 116.1(3) . 2 ?
N00B O008 Zr01 117.9(3) . . ?
C00R O00A Zr01 118.8(4) . 2 ?
O008 N00B C00O 115.3(4) . . ?
O008 N00B C012 118.3(5) . . ?
C00O N00B C012 126.0(5) . . ?
O002 N00C C014 118.1(4) . . ?
C00K N00C O002 114.9(4) . . ?
C00K N00C C014 127.0(5) . . ?
N00P O00D H00D 109.5 . . ?
O007 N00E C015 117.2(4) . . ?
C00R N00E O007 116.0(4) . . ?
C00R N00E C015 126.7(5) . . ?
N00X O00H H00H 109.5 . . ?
O004 C00K N00C 118.9(5) . . ?
O004 C00K C00N 123.2(5) . . ?
N00C C00K C00N 117.9(5) . . ?
C00V C00M C014 120.5(5) . . ?
C017 C00M C00V 118.3(5) . . ?
C017 C00M C014 121.2(5) . . ?
C00V C00N C00K 118.4(5) . . ?
C013 C00N C00K 120.7(5) . . ?
C013 C00N C00V 120.8(5) . . ?
O005 C00O N00B 118.7(5) . . ?
O005 C00O C00W 122.7(5) . 3_656 ?
N00B C00O C00W 118.6(5) . 3_656 ?
O00D N00P C01F 116.7(5) . . ?
O00D N00P C01G 116.2(5) . . ?
C01F N00P C01G 127.0(5) . . ?
C00S C00Q C00R 121.6(5) . . ?
C00S C00Q C00T 120.5(5) . . ?
C00T C00Q C00R 117.9(5) . . ?
O00A C00R N00E 117.8(5) . . ?
O00A C00R C00Q 123.0(5) . . ?
N00E C00R C00Q 119.1(5) . . ?
C00Q C00S H00S 119.7 . . ?
C013 C00S C00Q 120.6(5) . . ?
C013 C00S H00S 119.7 . . ?
C00V C00T C00Q 118.9(5) . . ?
C00V C00T C00Y 119.5(5) . . ?
C00Y C00T C00Q 121.5(5) . . ?
C00U C00U C00W 118.9(7) 3_656 . ?
C00U C00U C010 119.3(7) 3_656 3_656 ?
C010 C00U C00W 121.7(5) 3_656 . ?
C00M C00V C00N 121.1(5) . . ?
C00T C00V C00M 120.1(5) . . ?
C00T C00V C00N 118.8(5) . . ?
C00U C00W C00O 117.8(5) . 3_656 ?
C018 C00W C00O 121.3(5) . 3_656 ?
C018 C00W C00U 120.9(5) . . ?
O00H N00X C01N 113.7(5) . . ?
C01E N00X O00H 118.0(5) . . ?
C01E N00X C01N 128.3(6) . . ?
C00T C00Y C015 120.2(5) . . ?
C00Z C00Y C00T 119.8(5) . . ?
C00Z C00Y C015 120.0(5) . . ?
C00Y C00Z H00Z 119.5 . . ?
C00Y C00Z C017 121.0(5) . . ?
C017 C00Z H00Z 119.5 . . ?
C00U C010 C012 120.0(5) 3_656 . ?
C019 C010 C00U 120.6(5) . 3_656 ?
C019 C010 C012 119.4(5) . . ?
N00B C012 C010 115.0(5) . . ?
O00G C012 N00B 121.1(5) . . ?
O00G C012 C010 123.9(6) . . ?
C00N C013 H013 119.8 . . ?
C00S C013 C00N 120.4(5) . . ?
C00S C013 H013 119.8 . . ?
O009 C014 N00C 120.6(5) . . ?
O009 C014 C00M 124.4(5) . . ?
N00C C014 C00M 115.0(5) . . ?
O006 C015 N00E 120.2(5) . . ?
O006 C015 C00Y 125.4(5) . . ?
N00E C015 C00Y 114.5(5) . . ?
C00M C017 H017 119.4 . . ?
C00Z C017 C00M 121.2(6) . . ?
C00Z C017 H017 119.4 . . ?
C00W C018 H018 120.1 . . ?
C00W C018 C019 119.8(5) . . ?
C019 C018 H018 120.1 . . ?
C010 C019 C018 120.4(6) . . ?
C010 C019 H019 119.8 . . ?
C018 C019 H019 119.8 . . ?
C01B C01A C01D 119.7(6) . . ?
C01B C01A C01L 120.6(6) . . ?
C01L C01A C01D 119.6(6) . . ?
C01A C01B C01G 121.2(6) . . ?
C01K C01B C01A 119.2(6) . . ?
C01K C01B C01G 119.6(6) . . ?
C01J C01C H01C 119.2 . . ?
C01J C01C C01M 121.6(6) . . ?
C01M C01C H01C 119.2 . . ?
C01I C01D C01A 119.0(6) . . ?
C01I C01D C01J 122.0(6) . . ?
C01J C01D C01A 118.9(6) . . ?
O00F C01E N00X 121.6(6) . . ?
O00F C01E C01J 123.0(6) . . ?
N00X C01E C01J 115.4(6) . . ?
O00L C01F N00P 121.1(6) . . ?
O00L C01F C01L 122.5(6) . . ?
N00P C01F C01L 116.3(6) . . ?
O00I C01G N00P 120.3(6) . . ?
O00I C01G C01B 124.5(7) . . ?
N00P C01G C01B 115.2(6) . . ?
C01I C01H H01H 119.9 . . ?
C01I C01H C01K 120.1(6) . . ?
C01K C01H H01H 119.9 . . ?
C01D C01I C01N 119.8(6) . . ?
C01H C01I C01D 120.9(6) . . ?
C01H C01I C01N 119.3(6) . . ?
C01C C01J C01D 119.6(6) . . ?
C01C C01J C01E 121.0(6) . . ?
C01D C01J C01E 119.3(6) . . ?
C01B C01K C01H 121.0(6) . . ?
C01B C01K H01K 119.5 . . ?
C01H C01K H01K 119.5 . . ?
C01A C01L C01F 119.4(6) . . ?
C01M C01L C01A 119.5(6) . . ?
C01M C01L C01F 121.1(6) . . ?
C01C C01M H01M 119.7 . . ?
C01L C01M C01C 120.6(6) . . ?
C01L C01M H01M 119.7 . . ?
O00J C01N N00X 121.0(6) . . ?
O00J C01N C01I 123.9(6) . . ?
N00X C01N C01I 115.1(6) . . ?

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
Zr01 O002 N00C C00K 12.0(6) . . . . ?
Zr01 O002 N00C C014 -169.8(4) . . . . ?
Zr01 O004 C00K N00C -9.2(6) . . . . ?
Zr01 O004 C00K C00N 172.1(4) . . . . ?
Zr01 O005 C00O N00B -1.1(7) . . . . ?
Zr01 O005 C00O C00W 179.6(4) . . . 3_656 ?
Zr01 O007 N00E C00R -9.9(6) 2 . . . ?
Zr01 O007 N00E C015 172.0(4) 2 . . . ?
Zr01 O008 N00B C00O 6.4(6) . . . . ?
Zr01 O008 N00B C012 -167.0(4) . . . . ?
Zr01 O00A C00R N00E 7.4(6) 2 . . . ?
Zr01 O00A C00R C00Q -171.4(4) 2 . . . ?
O002 N00C C00K O004 -1.7(7) . . . . ?
O002 N00C C00K C00N 177.0(4) . . . . ?
O002 N00C C014 O009 3.5(8) . . . . ?
O002 N00C C014 C00M -176.0(4) . . . . ?
O004 C00K C00N C00V 179.7(5) . . . . ?
O004 C00K C00N C013 -0.8(9) . . . . ?
O007 N00E C00R O00A 1.7(7) . . . . ?
O007 N00E C00R C00Q -179.4(4) . . . . ?
O007 N00E C015 O006 -2.2(8) . . . . ?
O007 N00E C015 C00Y 177.7(4) . . . . ?
O008 N00B C00O O005 -3.4(8) . . . . ?
O008 N00B C00O C00W 175.9(5) . . . 3_656 ?
O008 N00B C012 O00G -1.2(9) . . . . ?
O008 N00B C012 C010 177.5(5) . . . . ?
N00C C00K C00N C00V 1.0(8) . . . . ?
N00C C00K C00N C013 -179.5(5) . . . . ?
O00D N00P C01F O00L 1.5(9) . . . . ?
O00D N00P C01F C01L -175.1(5) . . . . ?
O00D N00P C01G O00I -2.7(9) . . . . ?
O00D N00P C01G C01B 174.7(5) . . . . ?
O00F C01E C01J C01C -0.5(10) . . . . ?
O00F C01E C01J C01D 179.2(6) . . . . ?
O00H N00X C01E O00F 7.0(9) . . . . ?
O00H N00X C01E C01J -171.8(5) . . . . ?
O00H N00X C01N O00J -4.9(10) . . . . ?
O00H N00X C01N C01I 172.0(5) . . . . ?
C00K N00C C014 O009 -178.6(5) . . . . ?
C00K N00C C014 C00M 1.9(8) . . . . ?
C00K C00N C00V C00M -2.3(8) . . . . ?
C00K C00N C00V C00T 178.6(5) . . . . ?
C00K C00N C013 C00S -179.0(5) . . . . ?
O00L C01F C01L C01A -179.5(7) . . . . ?
O00L C01F C01L C01M 1.1(11) . . . . ?
C00O N00B C012 O00G -173.9(6) . . . . ?
C00O N00B C012 C010 4.8(9) . . . . ?
C00O C00W C018 C019 177.1(5) 3_656 . . . ?
N00P C01F C01L C01A -3.0(9) . . . . ?
N00P C01F C01L C01M 177.6(6) . . . . ?
C00Q C00S C013 C00N -0.5(9) . . . . ?
C00Q C00T C00V C00M -177.9(5) . . . . ?
C00Q C00T C00V C00N 1.2(8) . . . . ?
C00Q C00T C00Y C00Z 175.6(5) . . . . ?
C00Q C00T C00Y C015 -4.0(8) . . . . ?
C00R N00E C015 O006 180.0(5) . . . . ?
C00R N00E C015 C00Y -0.1(8) . . . . ?
C00R C00Q C00S C013 -178.8(5) . . . . ?
C00R C00Q C00T C00V 178.5(5) . . . . ?
C00R C00Q C00T C00Y 2.2(8) . . . . ?
C00S C00Q C00R O00A -0.9(9) . . . . ?
C00S C00Q C00R N00E -179.8(5) . . . . ?
C00S C00Q C00T C00V -1.3(8) . . . . ?
C00S C00Q C00T C00Y -177.5(5) . . . . ?
C00T C00Q C00R O00A 179.4(5) . . . . ?
C00T C00Q C00R N00E 0.5(8) . . . . ?
C00T C00Q C00S C013 0.9(9) . . . . ?
C00T C00Y C00Z C017 1.9(9) . . . . ?
C00T C00Y C015 O006 -177.2(5) . . . . ?
C00T C00Y C015 N00E 2.9(8) . . . . ?
C00U C00U C00W C00O -176.8(6) 3_656 . . 3_656 ?
C00U C00U C00W C018 1.8(10) 3_656 . . . ?
C00U C00W C018 C019 -1.5(9) . . . . ?
C00U C010 C012 N00B 2.8(8) 3_656 . . . ?
C00U C010 C012 O00G -178.6(6) 3_656 . . . ?
C00U C010 C019 C018 2.3(9) 3_656 . . . ?
C00V C00M C014 O009 177.5(6) . . . . ?
C00V C00M C014 N00C -3.0(8) . . . . ?
C00V C00M C017 C00Z -1.3(8) . . . . ?
C00V C00N C013 C00S 0.5(9) . . . . ?
C00V C00T C00Y C00Z -0.6(8) . . . . ?
C00V C00T C00Y C015 179.8(5) . . . . ?
C00W C018 C019 C010 -0.5(9) . . . . ?
N00X C01E C01J C01C 178.3(6) . . . . ?
N00X C01E C01J C01D -2.1(9) . . . . ?
C00Y C00T C00V C00M -1.6(8) . . . . ?
C00Y C00T C00V C00N 177.5(5) . . . . ?
C00Y C00Z C017 C00M -0.9(9) . . . . ?
C00Z C00Y C015 O006 3.2(9) . . . . ?
C00Z C00Y C015 N00E -176.7(5) . . . . ?
C010 C00U C00W C00O 3.1(9) 3_656 . . 3_656 ?
C010 C00U C00W C018 -178.3(6) 3_656 . . . ?
C012 N00B C00O O005 169.5(5) . . . . ?
C012 N00B C00O C00W -11.3(9) . . . 3_656 ?
C012 C010 C019 C018 -176.5(6) . . . . ?
C013 C00N C00V C00M 178.2(5) . . . . ?
C013 C00N C00V C00T -0.8(8) . . . . ?
C014 N00C C00K O004 -179.7(5) . . . . ?
C014 N00C C00K C00N -0.9(8) . . . . ?
C014 C00M C00V C00N 3.3(8) . . . . ?
C014 C00M C00V C00T -177.6(5) . . . . ?
C014 C00M C017 C00Z 178.8(5) . . . . ?
C015 N00E C00R O00A 179.5(5) . . . . ?
C015 N00E C00R C00Q -1.6(8) . . . . ?
C015 C00Y C00Z C017 -178.6(5) . . . . ?
C017 C00M C00V C00N -176.6(5) . . . . ?
C017 C00M C00V C00T 2.5(8) . . . . ?
C017 C00M C014 O009 -2.6(9) . . . . ?
C017 C00M C014 N00C 176.9(5) . . . . ?
C019 C010 C012 N00B -178.4(6) . . . . ?
C019 C010 C012 O00G 0.2(10) . . . . ?
C01A C01B C01G O00I -178.9(7) . . . . ?
C01A C01B C01G N00P 3.9(9) . . . . ?
C01A C01B C01K C01H -0.7(10) . . . . ?
C01A C01D C01I C01H 2.2(10) . . . . ?
C01A C01D C01I C01N -178.3(6) . . . . ?
C01A C01D C01J C01C -2.0(10) . . . . ?
C01A C01D C01J C01E 178.4(6) . . . . ?
C01A C01L C01M C01C 0.4(11) . . . . ?
C01B C01A C01D C01I -1.7(10) . . . . ?
C01B C01A C01D C01J -179.6(6) . . . . ?
C01B C01A C01L C01F 1.0(10) . . . . ?
C01B C01A C01L C01M -179.6(7) . . . . ?
C01D C01A C01B C01G 180.0(6) . . . . ?
C01D C01A C01B C01K 0.9(10) . . . . ?
C01D C01A C01L C01F 179.5(6) . . . . ?
C01D C01A C01L C01M -1.1(10) . . . . ?
C01D C01I C01N O00J 178.8(7) . . . . ?
C01D C01I C01N N00X 2.0(9) . . . . ?
C01E N00X C01N O00J 178.9(7) . . . . ?
C01E N00X C01N C01I -4.1(10) . . . . ?
C01F N00P C01G O00I 176.1(6) . . . . ?
C01F N00P C01G C01B -6.6(10) . . . . ?
C01F C01L C01M C01C 179.8(7) . . . . ?
C01G N00P C01F O00L -177.2(7) . . . . ?
C01G N00P C01F C01L 6.2(10) . . . . ?
C01G C01B C01K C01H -179.8(6) . . . . ?
C01H C01I C01N O00J -1.7(11) . . . . ?
C01H C01I C01N N00X -178.5(6) . . . . ?
C01I C01D C01J C01C -179.9(6) . . . . ?
C01I C01D C01J C01E 0.5(10) . . . . ?
C01I C01H C01K C01B 1.2(11) . . . . ?
C01J C01C C01M C01L -0.5(11) . . . . ?
C01J C01D C01I C01H -179.9(7) . . . . ?
C01J C01D C01I C01N -0.4(10) . . . . ?
C01K C01B C01G O00I 0.2(11) . . . . ?
C01K C01B C01G N00P -177.0(6) . . . . ?
C01K C01H C01I C01D -2.0(11) . . . . ?
C01K C01H C01I C01N 178.5(6) . . . . ?
C01L C01A C01B C01G -1.5(10) . . . . ?
C01L C01A C01B C01K 179.4(6) . . . . ?
C01L C01A C01D C01I 179.8(6) . . . . ?
C01L C01A C01D C01J 1.9(10) . . . . ?
C01M C01C C01J C01D 1.3(10) . . . . ?
C01M C01C C01J C01E -179.0(6) . . . . ?
C01N N00X C01E O00F -177.1(7) . . . . ?
C01N N00X C01E C01J 4.2(10) . . . . ?

_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 0.425 0.750 0.066 431 144 '3.6 dmf'
2 0.575 0.250 0.068 431 143 '3.6 dmf'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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___tmp___sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2351584'
loop_
_audit_author_name
_audit_author_address
'Yinglin Li'
;South China Normal University
China
;
_audit_update_record             
;
2024-04-27 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_audit_creation_date             2024-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C21 H6 Hf0.986 N3 O10, C14 H6 N2 O6, C3 H7 N O, 0.6[C3H7NO]'
_chemical_formula_sum            'C38 H19 Hf0.99 N6 O17'
_chemical_formula_weight         1008.30
_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 0.0033 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'
N N 0.0061 0.0033 '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                   14.6361(14)
_cell_length_b                   21.520(2)
_cell_length_c                   11.8409(13)
_cell_angle_alpha                90
_cell_angle_beta                 103.015(4)
_cell_angle_gamma                90
_cell_volume                     3633.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.758
_shelx_estimated_absorpt_T_min   0.720
_exptl_absorpt_coefficient_mu    2.935
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1568 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8866.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1985
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            72921
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.003
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6060
_reflns_number_total             6406
_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       Zr9L3
_computing_data_collection       ?
_computing_data_reduction        Zr9L3
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.368
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         6406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0346P)²+11.5693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0682
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00V(H00V), C00Y(H00Y), C012(H012), C013(H013), C014(H014), C019(H019),
 C01I(H01I), C01L(H01L), C01M(H01M), C01O(H01O), C01Q(H01Q)
2.b Idealised Me refined as rotating group:
 C01P(H01A,H01B,H01C), C01R(H01D,H01E,H01F)
2.c Idealised tetrahedral OH refined as rotating group:
 O00E(H00E), O00J(H00J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.07428(2) 0.97325(2) 0.41294(2) 0.00939(6) Uani 0.986(2) 1 d . . . . .
O002 O -0.06534(17) 0.97997(10) 0.4311(2) 0.0134(5) Uani 1 1 d . . . . .
O003 O -0.00551(19) 0.48035(10) 0.2702(2) 0.0154(5) Uani 1 1 d . . . . .
O004 O 0.09904(18) 0.49915(11) 0.4823(2) 0.0174(5) Uani 1 1 d . . . . .
O005 O 0.02130(17) 0.88098(11) 0.3431(2) 0.0132(5) Uani 1 1 d . . . . .
O006 O 0.21313(17) 1.01804(11) 0.4862(2) 0.0150(5) Uani 1 1 d . . . . .
O007 O 0.18262(16) 0.93099(12) 0.3399(2) 0.0174(5) Uani 1 1 d . . . . .
O008 O -0.06882(17) 0.57157(11) 0.1426(2) 0.0148(5) Uani 1 1 d . . . . .
O009 O 0.19148(19) 0.80973(12) 0.6836(2) 0.0209(6) Uani 1 1 d . . . . .
O00A O 0.11711(17) 0.90302(11) 0.5459(2) 0.0149(5) Uani 1 1 d . . . . .
N00B N 0.1050(2) 0.84256(13) 0.5099(3) 0.0138(6) Uani 1 1 d . . . . .
N00C N 0.0156(2) 0.53893(13) 0.3126(3) 0.0125(6) Uani 1 1 d . . . . .
C00D C 0.0520(2) 0.83413(16) 0.4017(3) 0.0126(7) Uani 1 1 d . . . . .
O00E O 0.8960(2) 0.87942(13) 1.1037(3) 0.0300(7) Uani 1 1 d . . . . .
H00E H 0.921175 0.912983 1.130469 0.045 Uiso 1 1 calc R U . . .
N00F N 0.2726(2) 0.94916(14) 0.3821(3) 0.0146(6) Uani 1 1 d . . . . .
C00G C -0.0020(2) 0.64953(16) 0.2802(3) 0.0145(7) Uani 1 1 d . . . . .
O00H O 0.3495(2) 0.89815(15) 0.6229(3) 0.0318(7) Uani 1 1 d . . . . .
O00I O 0.7780(2) 0.91545(16) 1.2307(3) 0.0384(8) Uani 1 1 d . . . . .
O00J O 0.2326(2) 0.93836(14) 0.7512(3) 0.0333(7) Uani 1 1 d . . . . .
H00J H 0.212412 0.915120 0.694053 0.050 Uiso 1 1 calc R U . . .
C00K C -0.0205(2) 0.58578(16) 0.2408(3) 0.0131(7) Uani 1 1 d . . . . .
O00L O 0.3273(2) 0.86844(14) 0.2933(3) 0.0336(8) Uani 1 1 d . . . . .
C00M C 0.0699(2) 0.54474(17) 0.4269(3) 0.0139(7) Uani 1 1 d . . . . .
C00N C 0.0521(2) 0.65955(16) 0.3932(3) 0.0126(7) Uani 1 1 d . . . . .
C00O C 0.0701(2) 0.72118(16) 0.4331(3) 0.0139(7) Uani 1 1 d . . . . .
C00P C 0.0326(2) 0.77054(16) 0.3585(3) 0.0137(7) Uani 1 1 d . . . . .
C00Q C 0.2842(2) 0.99693(16) 0.4579(3) 0.0135(7) Uani 1 1 d . . . . .
C00R C 0.0876(2) 0.60984(16) 0.4684(3) 0.0136(7) Uani 1 1 d . . . . .
N00S N 0.8026(2) 0.88971(16) 1.0532(3) 0.0254(8) Uani 1 1 d . . . . .
O00T O 0.2938(2) 0.94576(17) 0.9750(3) 0.0393(8) Uani 1 1 d . . . . .
O00U O 0.8339(2) 0.86874(18) 0.8776(3) 0.0433(9) Uani 1 1 d . . . . .
C00V C 0.1543(3) 0.68199(17) 0.6196(3) 0.0169(8) Uani 1 1 d . . . . .
H00V H 0.187867 0.689339 0.696898 0.020 Uiso 1 1 calc R U . . .
C00W C 0.6223(3) 0.97774(16) 0.4986(3) 0.0149(7) Uani 1 1 d . . . . .
C00X C 0.1443(2) 0.79591(16) 0.5891(3) 0.0152(7) Uani 1 1 d . . . . .
C00Y C -0.0392(3) 0.69850(17) 0.2091(3) 0.0158(7) Uani 1 1 d . . . . .
H00Y H -0.076658 0.690750 0.133818 0.019 Uiso 1 1 calc R U . . .
C00Z C 0.4540(2) 0.98919(17) 0.4770(3) 0.0145(7) Uani 1 1 d . . . . .
N010 N 0.3254(2) 0.92377(16) 0.7997(3) 0.0262(8) Uani 1 1 d . . . . .
C011 C 0.1232(2) 0.73170(16) 0.5469(3) 0.0143(7) Uani 1 1 d . . . . .
C012 C -0.0213(2) 0.75972(16) 0.2486(3) 0.0150(7) Uani 1 1 d . . . . .
H012 H -0.046210 0.793614 0.199910 0.018 Uiso 1 1 calc R U . . .
C013 C 0.1364(3) 0.62058(17) 0.5796(3) 0.0167(8) Uani 1 1 d . . . . .
H013 H 0.158324 0.586648 0.629691 0.020 Uiso 1 1 calc R U . . .
C014 C 0.6088(3) 0.92365(18) 0.4348(3) 0.0180(8) Uani 1 1 d . . . . .
H014 H 0.661057 0.901063 0.421225 0.022 Uiso 1 1 calc R U . . .
C015 C 0.3446(3) 0.91313(18) 0.3553(3) 0.0203(8) Uani 1 1 d . . . . .
C016 C 0.4406(3) 0.93515(17) 0.4081(3) 0.0173(8) Uani 1 1 d . . . . .
C017 C 0.7769(3) 0.88106(19) 0.9333(4) 0.0270(9) Uani 1 1 d . . . . .
N018 N 0.4252(3) 0.73626(18) 0.5153(3) 0.0358(9) Uani 1 1 d . . . . .
C019 C 0.5168(3) 0.90199(17) 0.3896(3) 0.0195(8) Uani 1 1 d . . . . .
H019 H 0.507159 0.864452 0.346365 0.023 Uiso 1 1 calc R U . . .
O01A O 0.5329(3) 0.74838(19) 0.4054(4) 0.0548(10) Uani 1 1 d . . . . .
C01B C 0.6121(3) 0.90251(18) 0.9518(4) 0.0228(8) Uani 1 1 d . . . . .
C01C C 0.4830(3) 0.89858(19) 0.7805(4) 0.0249(9) Uani 1 1 d . . . . .
C01D C 0.6441(3) 0.9123(2) 1.0715(4) 0.0264(9) Uani 1 1 d . . . . .
C01E C 0.5152(3) 0.90825(18) 0.9004(3) 0.0229(8) Uani 1 1 d . . . . .
C01F C 0.7458(3) 0.90654(19) 1.1276(4) 0.0267(9) Uani 1 1 d . . . . .
C01G C 0.4524(3) 0.92354(19) 0.9716(4) 0.0252(9) Uani 1 1 d . . . . .
C01H C 0.3819(3) 0.90611(19) 0.7255(4) 0.0258(9) Uani 1 1 d . . . . .
C01I C 0.6425(3) 0.8779(2) 0.7639(4) 0.0295(10) Uani 1 1 d . . . . .
H01I H 0.685061 0.867938 0.716828 0.035 Uiso 1 1 calc R U . . .
C01J C 0.6755(3) 0.88734(19) 0.8807(4) 0.0249(9) Uani 1 1 d . . . . .
C01K C 0.3511(3) 0.9316(2) 0.9193(4) 0.0286(9) Uani 1 1 d . . . . .
C01L C 0.4855(3) 0.9320(2) 1.0886(4) 0.0303(10) Uani 1 1 d . . . . .
H01L H 0.443043 0.941261 1.136178 0.036 Uiso 1 1 calc R U . . .
C01M C 0.5459(3) 0.8829(2) 0.7134(4) 0.0273(9) Uani 1 1 d . . . . .
H01M H 0.523775 0.875427 0.632801 0.033 Uiso 1 1 calc R U . . .
C01O C 0.5814(3) 0.9272(2) 1.1380(4) 0.0314(10) Uani 1 1 d . . . . .
H01O H 0.603554 0.934340 1.218765 0.038 Uiso 1 1 calc R U . . .
C01P C 0.4077(5) 0.7312(3) 0.6312(5) 0.0584(16) Uani 1 1 d . . . . .
H01A H 0.467464 0.732355 0.688597 0.088 Uiso 1 1 calc R U . . .
H01B H 0.375605 0.691891 0.638133 0.088 Uiso 1 1 calc R U . . .
H01C H 0.368243 0.765940 0.644789 0.088 Uiso 1 1 calc R U . . .
C01Q C 0.5120(4) 0.7430(2) 0.5006(5) 0.0420(12) Uani 1 1 d . . . . .
H01Q H 0.561567 0.743647 0.567908 0.050 Uiso 1 1 calc R U . . .
C01R C 0.3438(4) 0.7345(3) 0.4199(4) 0.0472(13) Uani 1 1 d . . . . .
H01D H 0.308509 0.696166 0.424141 0.071 Uiso 1 1 calc R U . . .
H01E H 0.363923 0.735612 0.346439 0.071 Uiso 1 1 calc R U . . .
H01F H 0.303734 0.770456 0.424563 0.071 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 O002 2.107(2) . ?
Hf01 O002 2.133(2) 3_576 ?
Hf01 O003 2.180(2) 2 ?
Hf01 O005 2.223(2) . ?
Hf01 O006 2.240(2) . ?
Hf01 O007 2.169(2) . ?
Hf01 O008 2.212(2) 2 ?
Hf01 O00A 2.170(2) . ?
O003 N00C 1.367(4) . ?
O004 C00M 1.203(4) . ?
O005 C00D 1.249(4) . ?
O006 C00Q 1.248(4) . ?
O007 N00F 1.356(4) . ?
O008 C00K 1.255(4) . ?
O009 C00X 1.212(4) . ?
O00A N00B 1.368(4) . ?
N00B C00D 1.352(5) . ?
N00B C00X 1.406(5) . ?
N00C C00K 1.348(5) . ?
N00C C00M 1.412(5) . ?
C00D C00P 1.466(5) . ?
O00E H00E 0.8400 . ?
O00E N00S 1.381(4) . ?
N00F C00Q 1.350(5) . ?
N00F C015 1.402(5) . ?
C00G C00K 1.455(5) . ?
C00G C00N 1.410(5) . ?
C00G C00Y 1.382(5) . ?
O00H C01H 1.213(5) . ?
O00I C01F 1.221(5) . ?
O00J H00J 0.8400 . ?
O00J N010 1.386(4) . ?
O00L C015 1.202(5) . ?
C00M C00R 1.488(5) . ?
C00N C00O 1.413(5) . ?
C00N C00R 1.414(5) . ?
C00O C00P 1.411(5) . ?
C00O C011 1.415(5) . ?
C00P C012 1.381(5) . ?
C00Q C00W 1.455(5) 3_676 ?
C00R C013 1.368(5) . ?
N00S C017 1.396(6) . ?
N00S C01F 1.389(6) . ?
O00T C01K 1.216(5) . ?
O00U C017 1.204(5) . ?
C00V H00V 0.9500 . ?
C00V C011 1.384(5) . ?
C00V C013 1.408(5) . ?
C00W C00Z 1.408(5) 3_676 ?
C00W C014 1.377(5) . ?
C00X C011 1.478(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.403(5) . ?
C00Z C00Z 1.413(7) 3_676 ?
C00Z C016 1.409(5) . ?
N010 C01H 1.388(5) . ?
N010 C01K 1.391(6) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C014 C019 1.412(5) . ?
C015 C016 1.480(5) . ?
C016 C019 1.382(5) . ?
C017 C01J 1.482(6) . ?
N018 C01P 1.455(7) . ?
N018 C01Q 1.328(7) . ?
N018 C01R 1.446(7) . ?
C019 H019 0.9500 . ?
O01A C01Q 1.238(6) . ?
C01B C01D 1.405(6) . ?
C01B C01E 1.417(6) . ?
C01B C01J 1.425(6) . ?
C01C C01E 1.406(6) . ?
C01C C01H 1.486(6) . ?
C01C C01M 1.387(6) . ?
C01D C01F 1.492(6) . ?
C01D C01O 1.376(6) . ?
C01E C01G 1.420(6) . ?
C01G C01K 1.482(6) . ?
C01G C01L 1.372(6) . ?
C01I H01I 0.9500 . ?
C01I C01J 1.373(6) . ?
C01I C01M 1.409(6) . ?
C01L H01L 0.9500 . ?
C01L C01O 1.397(6) . ?
C01M H01M 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01A 0.9800 . ?
C01P H01B 0.9800 . ?
C01P H01C 0.9800 . ?
C01Q H01Q 0.9500 . ?
C01R H01D 0.9800 . ?
C01R H01E 0.9800 . ?
C01R H01F 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
O002 Hf01 O002 68.24(11) . 3_576 ?
O002 Hf01 O003 81.69(10) . 2 ?
O002 Hf01 O003 136.32(9) 3_576 2 ?
O002 Hf01 O005 80.47(9) . . ?
O002 Hf01 O005 131.28(9) 3_576 . ?
O002 Hf01 O006 71.86(9) 3_576 . ?
O002 Hf01 O006 138.32(9) . . ?
O002 Hf01 O007 137.36(9) 3_576 . ?
O002 Hf01 O007 151.89(9) . . ?
O002 Hf01 O008 89.64(9) . 2 ?
O002 Hf01 O008 78.50(9) 3_576 2 ?
O002 Hf01 O00A 76.40(9) 3_576 . ?
O002 Hf01 O00A 95.87(9) . . ?
O003 Hf01 O005 69.40(8) 2 . ?
O003 Hf01 O006 122.03(9) 2 . ?
O003 Hf01 O008 70.11(8) 2 2 ?
O005 Hf01 O006 137.62(9) . . ?
O007 Hf01 O003 81.28(10) . 2 ?
O007 Hf01 O005 72.67(9) . . ?
O007 Hf01 O006 69.76(9) . . ?
O007 Hf01 O008 105.27(10) . 2 ?
O007 Hf01 O00A 83.07(10) . . ?
O008 Hf01 O005 139.27(9) 2 . ?
O008 Hf01 O006 70.87(9) 2 . ?
O00A Hf01 O003 139.75(8) . 2 ?
O00A Hf01 O005 70.57(8) . . ?
O00A Hf01 O006 85.99(9) . . ?
O00A Hf01 O008 150.11(9) . 2 ?
Hf01 O002 Hf01 111.76(11) . 3_576 ?
N00C O003 Hf01 116.50(19) . 2_545 ?
C00D O005 Hf01 117.5(2) . . ?
C00Q O006 Hf01 118.5(2) . . ?
N00F O007 Hf01 117.95(19) . . ?
C00K O008 Hf01 118.9(2) . 2_545 ?
N00B O00A Hf01 116.14(19) . . ?
O00A N00B C00X 117.8(3) . . ?
C00D N00B O00A 115.4(3) . . ?
C00D N00B C00X 126.7(3) . . ?
O003 N00C C00M 117.8(3) . . ?
C00K N00C O003 115.7(3) . . ?
C00K N00C C00M 126.5(3) . . ?
O005 C00D N00B 118.4(3) . . ?
O005 C00D C00P 122.8(3) . . ?
N00B C00D C00P 118.8(3) . . ?
N00S O00E H00E 109.5 . . ?
O007 N00F C015 118.4(3) . . ?
C00Q N00F O007 115.5(3) . . ?
C00Q N00F C015 125.7(3) . . ?
C00N C00G C00K 118.2(3) . . ?
C00Y C00G C00K 120.3(3) . . ?
C00Y C00G C00N 121.5(3) . . ?
N010 O00J H00J 109.5 . . ?
O008 C00K N00C 117.5(3) . . ?
O008 C00K C00G 123.5(3) . . ?
N00C C00K C00G 119.0(3) . . ?
O004 C00M N00C 120.2(3) . . ?
O004 C00M C00R 125.0(3) . . ?
N00C C00M C00R 114.7(3) . . ?
C00G C00N C00O 118.9(3) . . ?
C00G C00N C00R 122.0(3) . . ?
C00O C00N C00R 119.1(3) . . ?
C00N C00O C011 119.3(3) . . ?
C00P C00O C00N 118.8(3) . . ?
C00P C00O C011 121.9(3) . . ?
C00O C00P C00D 117.8(3) . . ?
C012 C00P C00D 120.7(3) . . ?
C012 C00P C00O 121.4(3) . . ?
O006 C00Q N00F 117.9(3) . . ?
O006 C00Q C00W 122.8(3) . 3_676 ?
N00F C00Q C00W 119.2(3) . 3_676 ?
C00N C00R C00M 119.5(3) . . ?
C013 C00R C00M 119.4(3) . . ?
C013 C00R C00N 121.1(3) . . ?
O00E N00S C017 115.6(3) . . ?
O00E N00S C01F 116.3(3) . . ?
C01F N00S C017 128.1(3) . . ?
C011 C00V H00V 119.8 . . ?
C011 C00V C013 120.4(3) . . ?
C013 C00V H00V 119.8 . . ?
C00Z C00W C00Q 117.6(3) 3_676 3_676 ?
C014 C00W C00Q 121.2(3) . 3_676 ?
C014 C00W C00Z 121.1(3) . 3_676 ?
O009 C00X N00B 120.2(3) . . ?
O009 C00X C011 125.0(3) . . ?
N00B C00X C011 114.8(3) . . ?
C00G C00Y H00Y 120.2 . . ?
C00G C00Y C012 119.6(3) . . ?
C012 C00Y H00Y 120.2 . . ?
C00W C00Z C00Z 119.1(4) 3_676 3_676 ?
C00W C00Z C016 121.5(3) 3_676 . ?
C016 C00Z C00Z 119.4(4) . 3_676 ?
O00J N010 C01H 117.9(3) . . ?
O00J N010 C01K 114.2(3) . . ?
C01H N010 C01K 127.9(4) . . ?
C00O C011 C00X 120.0(3) . . ?
C00V C011 C00O 120.1(3) . . ?
C00V C011 C00X 119.9(3) . . ?
C00P C012 C00Y 119.8(3) . . ?
C00P C012 H012 120.1 . . ?
C00Y C012 H012 120.1 . . ?
C00R C013 C00V 119.9(3) . . ?
C00R C013 H013 120.0 . . ?
C00V C013 H013 120.0 . . ?
C00W C014 H014 120.2 . . ?
C00W C014 C019 119.6(3) . . ?
C019 C014 H014 120.2 . . ?
N00F C015 C016 114.7(3) . . ?
O00L C015 N00F 121.0(3) . . ?
O00L C015 C016 124.3(3) . . ?
C00Z C016 C015 120.2(3) . . ?
C019 C016 C00Z 120.4(3) . . ?
C019 C016 C015 119.4(3) . . ?
N00S C017 C01J 115.5(4) . . ?
O00U C017 N00S 121.7(4) . . ?
O00U C017 C01J 122.8(4) . . ?
C01Q N018 C01P 120.6(5) . . ?
C01Q N018 C01R 123.0(4) . . ?
C01R N018 C01P 116.5(5) . . ?
C014 C019 H019 119.8 . . ?
C016 C019 C014 120.3(3) . . ?
C016 C019 H019 119.8 . . ?
C01D C01B C01E 119.7(4) . . ?
C01D C01B C01J 121.1(4) . . ?
C01E C01B C01J 119.2(4) . . ?
C01E C01C C01H 120.0(4) . . ?
C01M C01C C01E 120.0(4) . . ?
C01M C01C C01H 120.0(4) . . ?
C01B C01D C01F 120.7(4) . . ?
C01O C01D C01B 119.9(4) . . ?
C01O C01D C01F 119.4(4) . . ?
C01B C01E C01G 118.9(4) . . ?
C01C C01E C01B 119.8(4) . . ?
C01C C01E C01G 121.3(4) . . ?
O00I C01F N00S 121.6(4) . . ?
O00I C01F C01D 123.7(4) . . ?
N00S C01F C01D 114.7(4) . . ?
C01E C01G C01K 120.0(4) . . ?
C01L C01G C01E 120.1(4) . . ?
C01L C01G C01K 120.0(4) . . ?
O00H C01H N010 121.2(4) . . ?
O00H C01H C01C 123.3(4) . . ?
N010 C01H C01C 115.4(4) . . ?
C01J C01I H01I 119.7 . . ?
C01J C01I C01M 120.5(4) . . ?
C01M C01I H01I 119.7 . . ?
C01B C01J C017 119.8(4) . . ?
C01I C01J C017 120.2(4) . . ?
C01I C01J C01B 120.0(4) . . ?
O00T C01K N010 121.4(4) . . ?
O00T C01K C01G 123.3(4) . . ?
N010 C01K C01G 115.3(4) . . ?
C01G C01L H01L 119.8 . . ?
C01G C01L C01O 120.5(4) . . ?
C01O C01L H01L 119.8 . . ?
C01C C01M C01I 120.5(4) . . ?
C01C C01M H01M 119.8 . . ?
C01I C01M H01M 119.8 . . ?
C01D C01O C01L 120.9(4) . . ?
C01D C01O H01O 119.6 . . ?
C01L C01O H01O 119.6 . . ?
N018 C01P H01A 109.5 . . ?
N018 C01P H01B 109.5 . . ?
N018 C01P H01C 109.5 . . ?
H01A C01P H01B 109.5 . . ?
H01A C01P H01C 109.5 . . ?
H01B C01P H01C 109.5 . . ?
N018 C01Q H01Q 117.6 . . ?
O01A C01Q N018 124.7(5) . . ?
O01A C01Q H01Q 117.6 . . ?
N018 C01R H01D 109.5 . . ?
N018 C01R H01E 109.5 . . ?
N018 C01R H01F 109.5 . . ?
H01D C01R H01E 109.5 . . ?
H01D C01R H01F 109.5 . . ?
H01E C01R H01F 109.5 . . ?

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 O003 N00C C00K 9.2(4) 2_545 . . . ?
Hf01 O003 N00C C00M -172.7(2) 2_545 . . . ?
Hf01 O005 C00D N00B 8.7(4) . . . . ?
Hf01 O005 C00D C00P -171.5(2) . . . . ?
Hf01 O006 C00Q N00F 1.6(4) . . . . ?
Hf01 O006 C00Q C00W -179.4(3) . . . 3_676 ?
Hf01 O007 N00F C00Q -6.6(4) . . . . ?
Hf01 O007 N00F C015 166.0(2) . . . . ?
Hf01 O008 C00K N00C -8.3(4) 2_545 . . . ?
Hf01 O008 C00K C00G 171.7(3) 2_545 . . . ?
Hf01 O00A N00B C00D -12.1(4) . . . . ?
Hf01 O00A N00B C00X 170.8(2) . . . . ?
O003 N00C C00K O008 -0.6(4) . . . . ?
O003 N00C C00K C00G 179.3(3) . . . . ?
O003 N00C C00M O004 2.8(5) . . . . ?
O003 N00C C00M C00R -178.2(3) . . . . ?
O004 C00M C00R C00N 177.7(3) . . . . ?
O004 C00M C00R C013 -3.4(6) . . . . ?
O005 C00D C00P C00O -179.3(3) . . . . ?
O005 C00D C00P C012 0.2(5) . . . . ?
O007 N00F C00Q O006 3.2(5) . . . . ?
O007 N00F C00Q C00W -175.9(3) . . . 3_676 ?
O007 N00F C015 O00L 2.5(6) . . . . ?
O007 N00F C015 C016 -178.0(3) . . . . ?
O009 C00X C011 C00O -177.6(3) . . . . ?
O009 C00X C011 C00V 3.3(6) . . . . ?
O00A N00B C00D O005 2.1(4) . . . . ?
O00A N00B C00D C00P -177.6(3) . . . . ?
O00A N00B C00X O009 -3.9(5) . . . . ?
O00A N00B C00X C011 176.2(3) . . . . ?
N00B C00D C00P C00O 0.5(5) . . . . ?
N00B C00D C00P C012 179.9(3) . . . . ?
N00B C00X C011 C00O 2.2(5) . . . . ?
N00B C00X C011 C00V -176.8(3) . . . . ?
N00C C00M C00R C00N -1.3(5) . . . . ?
N00C C00M C00R C013 177.6(3) . . . . ?
C00D N00B C00X O009 179.3(3) . . . . ?
C00D N00B C00X C011 -0.5(5) . . . . ?
C00D C00P C012 C00Y -179.8(3) . . . . ?
O00E N00S C017 O00U -3.9(6) . . . . ?
O00E N00S C017 C01J 175.4(3) . . . . ?
O00E N00S C01F O00I 4.4(6) . . . . ?
O00E N00S C01F C01D -175.3(3) . . . . ?
N00F C015 C016 C00Z -1.3(5) . . . . ?
N00F C015 C016 C019 178.3(3) . . . . ?
C00G C00N C00O C00P 0.5(5) . . . . ?
C00G C00N C00O C011 179.1(3) . . . . ?
C00G C00N C00R C00M 1.7(5) . . . . ?
C00G C00N C00R C013 -177.1(3) . . . . ?
C00G C00Y C012 C00P -0.5(5) . . . . ?
O00J N010 C01H O00H -6.6(6) . . . . ?
O00J N010 C01H C01C 172.8(3) . . . . ?
O00J N010 C01K O00T 5.0(6) . . . . ?
O00J N010 C01K C01G -173.1(3) . . . . ?
C00K N00C C00M O004 -179.3(3) . . . . ?
C00K N00C C00M C00R -0.3(5) . . . . ?
C00K C00G C00N C00O -179.5(3) . . . . ?
C00K C00G C00N C00R -0.5(5) . . . . ?
C00K C00G C00Y C012 179.5(3) . . . . ?
O00L C015 C016 C00Z 178.1(4) . . . . ?
O00L C015 C016 C019 -2.2(6) . . . . ?
C00M N00C C00K O008 -178.5(3) . . . . ?
C00M N00C C00K C00G 1.4(5) . . . . ?
C00M C00R C013 C00V 179.5(3) . . . . ?
C00N C00G C00K O008 179.0(3) . . . . ?
C00N C00G C00K N00C -1.0(5) . . . . ?
C00N C00G C00Y C012 1.5(5) . . . . ?
C00N C00O C00P C00D 179.9(3) . . . . ?
C00N C00O C00P C012 0.4(5) . . . . ?
C00N C00O C011 C00V -2.2(5) . . . . ?
C00N C00O C011 C00X 178.8(3) . . . . ?
C00N C00R C013 C00V -1.7(5) . . . . ?
C00O C00N C00R C00M -179.3(3) . . . . ?
C00O C00N C00R C013 1.9(5) . . . . ?
C00O C00P C012 C00Y -0.4(5) . . . . ?
C00P C00O C011 C00V 176.4(3) . . . . ?
C00P C00O C011 C00X -2.7(5) . . . . ?
C00Q N00F C015 O00L 174.2(4) . . . . ?
C00Q N00F C015 C016 -6.3(5) . . . . ?
C00Q C00W C014 C019 -177.2(3) 3_676 . . . ?
C00R C00N C00O C00P -178.5(3) . . . . ?
C00R C00N C00O C011 0.1(5) . . . . ?
N00S C017 C01J C01B 1.2(6) . . . . ?
N00S C017 C01J C01I -178.1(4) . . . . ?
O00U C017 C01J C01B -179.5(4) . . . . ?
O00U C017 C01J C01I 1.2(7) . . . . ?
C00W C00Z C016 C015 2.5(5) 3_676 . . . ?
C00W C00Z C016 C019 -177.1(4) 3_676 . . . ?
C00W C014 C019 C016 0.7(6) . . . . ?
C00X N00B C00D O005 179.0(3) . . . . ?
C00X N00B C00D C00P -0.8(5) . . . . ?
C00Y C00G C00K O008 0.9(5) . . . . ?
C00Y C00G C00K N00C -179.1(3) . . . . ?
C00Y C00G C00N C00O -1.5(5) . . . . ?
C00Y C00G C00N C00R 177.5(3) . . . . ?
C00Z C00W C014 C019 2.2(6) 3_676 . . . ?
C00Z C00Z C016 C015 -177.6(4) 3_676 . . . ?
C00Z C00Z C016 C019 2.8(6) 3_676 . . . ?
C00Z C016 C019 C014 -3.2(6) . . . . ?
C011 C00O C00P C00D 1.3(5) . . . . ?
C011 C00O C00P C012 -178.2(3) . . . . ?
C011 C00V C013 C00R -0.4(6) . . . . ?
C013 C00V C011 C00O 2.4(5) . . . . ?
C013 C00V C011 C00X -178.6(3) . . . . ?
C015 N00F C00Q O006 -168.8(3) . . . . ?
C015 N00F C00Q C00W 12.2(5) . . . 3_676 ?
C015 C016 C019 C014 177.1(4) . . . . ?
C017 N00S C01F O00I -176.5(4) . . . . ?
C017 N00S C01F C01D 3.8(6) . . . . ?
C01B C01D C01F O00I 178.8(4) . . . . ?
C01B C01D C01F N00S -1.5(6) . . . . ?
C01B C01D C01O C01L 0.8(7) . . . . ?
C01B C01E C01G C01K 178.2(4) . . . . ?
C01B C01E C01G C01L -0.5(6) . . . . ?
C01C C01E C01G C01K -2.0(6) . . . . ?
C01C C01E C01G C01L 179.3(4) . . . . ?
C01D C01B C01E C01C 179.8(4) . . . . ?
C01D C01B C01E C01G -0.4(6) . . . . ?
C01D C01B C01J C017 0.7(6) . . . . ?
C01D C01B C01J C01I 179.9(4) . . . . ?
C01E C01B C01D C01F 180.0(4) . . . . ?
C01E C01B C01D C01O 0.2(6) . . . . ?
C01E C01B C01J C017 -179.9(4) . . . . ?
C01E C01B C01J C01I -0.6(6) . . . . ?
C01E C01C C01H O00H -179.6(4) . . . . ?
C01E C01C C01H N010 1.0(6) . . . . ?
C01E C01C C01M C01I -1.5(6) . . . . ?
C01E C01G C01K O00T -178.7(4) . . . . ?
C01E C01G C01K N010 -0.6(6) . . . . ?
C01E C01G C01L C01O 1.5(6) . . . . ?
C01F N00S C017 O00U 177.0(4) . . . . ?
C01F N00S C017 C01J -3.7(6) . . . . ?
C01F C01D C01O C01L -179.0(4) . . . . ?
C01G C01L C01O C01D -1.7(7) . . . . ?
C01H N010 C01K O00T -178.0(4) . . . . ?
C01H N010 C01K C01G 3.8(6) . . . . ?
C01H C01C C01E C01B -178.4(4) . . . . ?
C01H C01C C01E C01G 1.8(6) . . . . ?
C01H C01C C01M C01I 177.6(4) . . . . ?
C01J C01B C01D C01F -0.5(6) . . . . ?
C01J C01B C01D C01O 179.7(4) . . . . ?
C01J C01B C01E C01C 0.4(6) . . . . ?
C01J C01B C01E C01G -179.8(4) . . . . ?
C01J C01I C01M C01C 1.3(7) . . . . ?
C01K N010 C01H O00H 176.5(4) . . . . ?
C01K N010 C01H C01C -4.1(6) . . . . ?
C01K C01G C01L C01O -177.2(4) . . . . ?
C01L C01G C01K O00T 0.0(7) . . . . ?
C01L C01G C01K N010 178.1(4) . . . . ?
C01M C01C C01E C01B 0.7(6) . . . . ?
C01M C01C C01E C01G -179.1(4) . . . . ?
C01M C01C C01H O00H 1.3(6) . . . . ?
C01M C01C C01H N010 -178.1(4) . . . . ?
C01M C01I C01J C017 179.1(4) . . . . ?
C01M C01I C01J C01B -0.2(6) . . . . ?
C01O C01D C01F O00I -1.4(7) . . . . ?
C01O C01D C01F N00S 178.3(4) . . . . ?
C01P N018 C01Q O01A -179.0(5) . . . . ?
C01R N018 C01Q O01A 0.0(8) . . . . ?

_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 0.245 0.250 -0.017 196 49 '1.2 dmf'
2 0.755 0.750 0.011 196 49 '1.2 dmf'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
