#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:02:29 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574675.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1574675
loop_
_publ_author_name
'Li, Ying-Lin'
'Li, Ning'
'Mei, Zhi-Bin'
'Li, Jun-Rong'
'Yao, Su-Juan'
'Yu, Fei'
'Li, Shun-Li'
'Lin, Jiao-Min'
'Liu, Jiang'
'Lan, Ya-Qian'
_publ_section_title
;
 Achieving highly efficient carbon radical-mediated cross-coupling
 reaction in a confined radical microenvironment within a metal--organic
 framework
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              11939
_journal_page_last               11948
_journal_paper_doi               10.1039/D5SC01242B
_journal_volume                  16
_journal_year                    2025
_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-03-19
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-04-27 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.015(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6361(14)
_cell_length_b                   21.520(2)
_cell_length_c                   11.8409(13)
_cell_measurement_reflns_used    9615
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.22
_cell_volume                     3633.7(6)
_computing_cell_refinement       Zr9L3
_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)'
_diffrn_ambient_temperature      150.00
_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_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_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_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_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_description       block
_exptl_crystal_F_000             1985
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.368
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.105
_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_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0258
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6060
_reflns_number_total             6406
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01242b2.cif
_cod_data_source_block           '__tmp___sq_CCDC1'
_cod_depositor_comments
'Adding full bibliography for 1574674--1574675.cif.'
_cod_original_cell_volume        3633.8(7)
_cod_database_code               1574675
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_max   0.758
_shelx_estimated_absorpt_t_min   0.720
_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)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . . .
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'
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_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_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) . . . . ?
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'
