#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:07:12 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/41/1574184.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_1574184
loop_
_publ_author_name
'Zhao, Tiankun'
'Zhang, Qi'
'Zhao, Jialiu'
'Mei, Dongyu'
'Ma, Jing'
'Correia, Isabel'
'Yang, Zhongduo'
'Kim, Sa-Hyun'
'Huhn, Thomas'
_publ_section_title
;
 Synthesis and X-ray structure analysis of cytotoxic 2-picolylamino-type
 HfIV-bis-chelated complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6674
_journal_page_last               6683
_journal_paper_doi               10.1039/d4dt02859g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C43 H53 Hf N3 O6, 1[H2O], 1[C6H14]'
_chemical_formula_sum            'C49 H69 Hf N3 O7'
_chemical_formula_weight         990.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2l7v3t
_audit_creation_date             2024-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-12 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                114.844(3)
_cell_angle_beta                 102.121(3)
_cell_angle_gamma                98.221(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4131(10)
_cell_length_b                   14.6873(14)
_cell_length_c                   16.6466(16)
_cell_measurement_reflns_used    9271
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.29
_cell_measurement_theta_min      2.99
_cell_volume                     2180.8(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            75813
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.469
_diffrn_reflns_theta_min         2.668
_diffrn_source_current           3.57
_diffrn_source_power             0.24972149999999999
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.305
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3450
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.536
_refine_diff_density_min         -2.363
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0034(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         13059
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0540P)²+3.5393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12574
_reflns_number_total             13059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02859g2.cif
_cod_data_source_block           220629c_0m
_cod_depositor_comments
'Adding full bibliography for 1574184--1574185.cif.'
_cod_database_code               1574184
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C01C, C01I
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C01C) \\sim Ueq, Uanis(C01I) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00E(H00C,H00D), C00S(H00E,H00F)
4.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C010(H010), C011(H011), C015(H015)
4.c Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C014(H01D,H01E,H01F), C016(H01G,H01H,H01I), C017(H01J,
 H01K,H01L), C019(H01M,H01N,H01O), C01A(H01P,H01Q,H01R), C01D(H01S,H01T,H01U),
 C01E(H01V,H01W,H01X), C01F(H01Y,H,HA), C01G(H01Z,HB,HC), C01H(H01,HD,HE),
 C01I(H1,HG,HH)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Hf Hf 0.52793(2) 0.28455(2) 0.68388(2) 0.01200(5) Uani 1 1 d . . . . .
O002 O 0.49006(15) 0.19214(12) 0.73975(11) 0.0143(3) Uani 1 1 d . . . . .
O003 O 0.74276(16) 0.32899(13) 0.74420(11) 0.0176(3) Uani 1 1 d . . . . .
O004 O 0.38187(16) 0.17042(13) 0.55538(11) 0.0166(3) Uani 1 1 d . . . . .
O005 O 0.51991(16) 0.39465(13) 0.64578(11) 0.0155(3) Uani 1 1 d . . . . .
N006 N 0.31032(18) 0.30857(14) 0.70096(13) 0.0132(3) Uani 1 1 d . . . . .
O007 O 0.31893(17) 0.03420(14) 0.41307(12) 0.0216(3) Uani 1 1 d . . . . .
N008 N 0.63085(18) 0.19067(14) 0.57950(13) 0.0133(3) Uani 1 1 d . . . . .
N009 N 0.56119(18) 0.42738(14) 0.83310(13) 0.0140(3) Uani 1 1 d . . . . .
O00A O 0.95432(18) 0.32206(18) 0.73781(15) 0.0349(5) Uani 1 1 d . . . . .
C00B C 0.4403(2) 0.12549(17) 0.84255(16) 0.0159(4) Uani 1 1 d . . . . .
C00D C 0.2449(2) 0.33755(17) 0.62836(15) 0.0149(4) Uani 1 1 d . . . . .
H00A H 0.246115 0.285858 0.566851 0.018 Uiso 1 1 calc R U . . .
H00B H 0.148594 0.334495 0.626359 0.018 Uiso 1 1 calc R U . . .
C00E C 0.2191(2) 0.20717(17) 0.68171(15) 0.0143(4) Uani 1 1 d . . . . .
H00C H 0.126373 0.216004 0.680826 0.017 Uiso 1 1 calc R U . . .
H00D H 0.213307 0.153218 0.619268 0.017 Uiso 1 1 calc R U . . .
C00F C 0.4006(2) 0.16236(16) 0.77755(15) 0.0136(4) Uani 1 1 d . . . . .
C00G C 0.7665(2) 0.21188(17) 0.60351(15) 0.0159(4) Uani 1 1 d . . . . .
C00H C 0.2662(2) 0.16956(17) 0.75128(15) 0.0145(4) Uani 1 1 d . . . . .
C00I C 0.3395(2) 0.0932(2) 0.87559(18) 0.0206(4) Uani 1 1 d . . . . .
H00I H 0.363751 0.067103 0.918451 0.025 Uiso 1 1 calc R U . . .
C00J C 0.8317(2) 0.29399(19) 0.70269(17) 0.0197(4) Uani 1 1 d . . . . .
C00K C 0.4051(2) 0.10297(17) 0.48323(15) 0.0149(4) Uani 1 1 d . . . . .
C00L C 0.4529(2) 0.46893(17) 0.65207(15) 0.0153(4) Uani 1 1 d . . . . .
C00M C 0.8333(2) 0.16046(18) 0.54105(16) 0.0185(4) Uani 1 1 d . . . . .
H00M H 0.929871 0.177591 0.558003 0.022 Uiso 1 1 calc R U . . .
C00N C 0.5882(2) 0.12307(19) 0.87751(16) 0.0186(4) Uani 1 1 d . . . . .
C00O C 0.6846(2) 0.48662(18) 0.89415(16) 0.0182(4) Uani 1 1 d . . . . .
H00O H 0.762303 0.461664 0.885014 0.022 Uiso 1 1 calc R U . . .
C00P C 0.7026(3) 0.58178(19) 0.96918(16) 0.0211(4) Uani 1 1 d . . . . .
H00P H 0.790802 0.620397 1.011246 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.4517(2) 0.46263(17) 0.84965(15) 0.0150(4) Uani 1 1 d . . . . .
C00R C 0.3146(2) 0.44428(17) 0.64617(16) 0.0159(4) Uani 1 1 d . . . . .
C00S C 0.3142(2) 0.38936(17) 0.79335(16) 0.0158(4) Uani 1 1 d . . . . .
H00E H 0.283840 0.354774 0.828433 0.019 Uiso 1 1 calc R U . . .
H00F H 0.249071 0.429766 0.784591 0.019 Uiso 1 1 calc R U . . .
C00T C 0.2045(3) 0.0973(2) 0.8490(2) 0.0235(5) Uani 1 1 d . . . . .
C00U C 0.6139(2) 0.05968(18) 0.42947(15) 0.0169(4) Uani 1 1 d . . . . .
H00U H 0.559098 0.006189 0.370061 0.020 Uiso 1 1 calc R U . . .
C00V C 0.5903(3) 0.62037(19) 0.98239(17) 0.0222(5) Uani 1 1 d . . . . .
H00V H 0.600489 0.687009 1.031781 0.027 Uiso 1 1 calc R U . . .
C00W C 0.4635(2) 0.55940(19) 0.92193(17) 0.0203(4) Uani 1 1 d . . . . .
H00W H 0.384676 0.583385 0.929639 0.024 Uiso 1 1 calc R U . . .
C00X C 0.1712(2) 0.13823(19) 0.78832(19) 0.0206(4) Uani 1 1 d . . . . .
H00X H 0.081365 0.145039 0.771675 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.5550(2) 0.11624(17) 0.49490(15) 0.0140(4) Uani 1 1 d . . . . .
C00Z C 0.5172(2) 0.56731(19) 0.66489(17) 0.0193(4) Uani 1 1 d . . . . .
C010 C 0.2415(2) 0.51850(18) 0.65609(17) 0.0188(4) Uani 1 1 d . . . . .
H010 H 0.148071 0.501021 0.651922 0.023 Uiso 1 1 calc R U . . .
C011 C 0.7549(2) 0.08303(19) 0.45278(16) 0.0196(4) Uani 1 1 d . . . . .
H011 H 0.797826 0.046356 0.408716 0.023 Uiso 1 1 calc R U . . .
C012 C 0.6673(2) 0.5960(2) 0.6691(2) 0.0241(5) Uani 1 1 d . . . . .
C013 C 0.6326(3) 0.0493(2) 0.79795(18) 0.0234(5) Uani 1 1 d . . . . .
H01A H 0.568620 -0.019650 0.767163 0.035 Uiso 1 1 calc R U . . .
H01B H 0.723964 0.044341 0.822593 0.035 Uiso 1 1 calc R U . . .
H01C H 0.633673 0.076072 0.753098 0.035 Uiso 1 1 calc R U . . .
C014 C 0.7581(3) 0.5978(3) 0.7563(2) 0.0328(6) Uani 1 1 d . . . . .
H01D H 0.738607 0.646101 0.811577 0.049 Uiso 1 1 calc R U . . .
H01E H 0.853987 0.620655 0.761638 0.049 Uiso 1 1 calc R U . . .
H01F H 0.739170 0.527962 0.751176 0.049 Uiso 1 1 calc R U . . .
C015 C 0.4389(3) 0.63921(19) 0.67533(19) 0.0227(5) Uani 1 1 d . . . . .
H015 H 0.481245 0.706352 0.685250 0.027 Uiso 1 1 calc R U . . .
C016 C 0.6837(3) 0.2323(2) 0.92213(19) 0.0270(5) Uani 1 1 d . . . . .
H01G H 0.673524 0.259510 0.877232 0.041 Uiso 1 1 calc R U . . .
H01H H 0.777937 0.229053 0.940959 0.041 Uiso 1 1 calc R U . . .
H01I H 0.660666 0.278068 0.976755 0.041 Uiso 1 1 calc R U . . .
C017 C 0.6932(3) 0.5171(3) 0.5822(2) 0.0301(6) Uani 1 1 d . . . . .
H01J H 0.670027 0.447654 0.577512 0.045 Uiso 1 1 calc R U . . .
H01K H 0.789381 0.536388 0.586468 0.045 Uiso 1 1 calc R U . . .
H01L H 0.636695 0.516961 0.527008 0.045 Uiso 1 1 calc R U . . .
C018 C 0.3022(2) 0.61802(19) 0.67202(19) 0.0213(4) Uani 1 1 d . . . . .
C019 C 0.6058(3) 0.0851(3) 0.9512(2) 0.0372(7) Uani 1 1 d . . . . .
H01M H 0.578057 0.130573 1.003519 0.056 Uiso 1 1 calc R U . . .
H01N H 0.701493 0.086567 0.973166 0.056 Uiso 1 1 calc R U . . .
H01O H 0.549221 0.013839 0.923979 0.056 Uiso 1 1 calc R U . . .
C01A C 0.0335(3) 0.1438(3) 0.9332(3) 0.0352(7) Uani 1 1 d . . . . .
H01P H 0.103662 0.197208 0.989691 0.053 Uiso 1 1 calc R U . . .
H01Q H -0.042426 0.116417 0.949903 0.053 Uiso 1 1 calc R U . . .
H01R H 0.000740 0.174451 0.893268 0.053 Uiso 1 1 calc R U . . .
C01B C 0.2184(3) 0.6982(2) 0.6835(2) 0.0287(5) Uani 1 1 d . . . . .
C01C C 0.0930(3) 0.0568(3) 0.8820(3) 0.0347(6) Uani 1 1 d . U . . .
C01D C 0.3067(4) 0.8072(2) 0.7159(3) 0.0388(7) Uani 1 1 d . . . . .
H01S H 0.376006 0.829287 0.774987 0.058 Uiso 1 1 calc R U . . .
H01T H 0.249409 0.855903 0.724257 0.058 Uiso 1 1 calc R U . . .
H01U H 0.351074 0.806060 0.669232 0.058 Uiso 1 1 calc R U . . .
C01E C 0.1474(4) 0.7051(3) 0.7574(3) 0.0445(9) Uani 1 1 d . . . . .
H01V H 0.084057 0.637766 0.736315 0.067 Uiso 1 1 calc R U . . .
H01W H 0.097249 0.758461 0.767132 0.067 Uiso 1 1 calc R U . . .
H01X H 0.215834 0.723352 0.815839 0.067 Uiso 1 1 calc R U . . .
C01F C 0.1103(4) 0.6636(3) 0.5911(3) 0.0473(9) Uani 1 1 d . . . . .
H01Y H 0.154960 0.660888 0.544151 0.071 Uiso 1 1 calc R U . . .
H H 0.054394 0.713151 0.598965 0.071 Uiso 1 1 calc R U . . .
HA H 0.052486 0.594452 0.571043 0.071 Uiso 1 1 calc R U . . .
C01G C 0.7099(3) 0.7034(3) 0.6747(3) 0.0439(9) Uani 1 1 d . . . . .
H01Z H 0.657670 0.702600 0.617985 0.066 Uiso 1 1 calc R U . . .
HB H 0.807201 0.720498 0.681089 0.066 Uiso 1 1 calc R U . . .
HC H 0.692037 0.755664 0.728545 0.066 Uiso 1 1 calc R U . . .
C01H C 0.1444(4) 0.0048(4) 0.9390(3) 0.0476(9) Uani 1 1 d . . . . .
H01 H 0.184916 -0.049238 0.903832 0.071 Uiso 1 1 calc R U . . .
HD H 0.068471 -0.026612 0.953223 0.071 Uiso 1 1 calc R U . . .
HE H 0.213212 0.056653 0.996996 0.071 Uiso 1 1 calc R U . . .
C01I C -0.0267(4) -0.0292(3) 0.7949(3) 0.0419(7) Uani 1 1 d . U . . .
H1 H -0.065520 0.001312 0.756349 0.063 Uiso 1 1 calc R U . . .
HG H -0.097355 -0.056041 0.815881 0.063 Uiso 1 1 calc R U . . .
HH H 0.008761 -0.086192 0.758386 0.063 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 0.0137 0.0067 '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 -9.4190 3.9832 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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 Hf O003 95.44(7) . . ?
O002 Hf O004 89.31(7) . . ?
O002 Hf N006 80.92(6) . . ?
O002 Hf N008 100.68(6) . . ?
O002 Hf N009 87.02(7) . . ?
O003 Hf O004 137.24(6) . . ?
O003 Hf N006 148.19(6) . . ?
O003 Hf N008 69.08(6) . . ?
O003 Hf N009 77.21(6) . . ?
O004 Hf N006 74.53(6) . . ?
O004 Hf N008 68.28(6) . . ?
O004 Hf N009 145.55(6) . . ?
O005 Hf O002 161.29(7) . . ?
O005 Hf O003 96.43(7) . . ?
O005 Hf O004 91.74(7) . . ?
O005 Hf N006 81.37(6) . . ?
O005 Hf N008 97.05(7) . . ?
O005 Hf N009 81.57(7) . . ?
N008 Hf N006 142.73(6) . . ?
N008 Hf N009 145.92(6) . . ?
N009 Hf N006 71.06(6) . . ?
C00F O002 Hf 142.02(14) . . ?
C00J O003 Hf 126.57(14) . . ?
C00K O004 Hf 127.65(14) . . ?
C00L O005 Hf 140.19(14) . . ?
C00D N006 Hf 107.98(12) . . ?
C00D N006 C00E 107.13(16) . . ?
C00E N006 Hf 109.84(12) . . ?
C00S N006 Hf 115.03(13) . . ?
C00S N006 C00D 108.50(17) . . ?
C00S N006 C00E 108.08(17) . . ?
C00G N008 Hf 119.41(14) . . ?
C00G N008 C00Y 120.60(19) . . ?
C00Y N008 Hf 119.98(14) . . ?
C00O N009 Hf 124.13(15) . . ?
C00Q N009 Hf 117.28(14) . . ?
C00Q N009 C00O 117.38(19) . . ?
C00F C00B C00N 122.1(2) . . ?
C00I C00B C00F 116.9(2) . . ?
C00I C00B C00N 121.0(2) . . ?
N006 C00D H00A 109.0 . . ?
N006 C00D H00B 109.0 . . ?
H00A C00D H00B 107.8 . . ?
C00R C00D N006 113.13(17) . . ?
C00R C00D H00A 109.0 . . ?
C00R C00D H00B 109.0 . . ?
N006 C00E H00C 108.7 . . ?
N006 C00E H00D 108.7 . . ?
H00C C00E H00D 107.6 . . ?
C00H C00E N006 114.07(17) . . ?
C00H C00E H00C 108.7 . . ?
C00H C00E H00D 108.7 . . ?
O002 C00F C00B 121.08(19) . . ?
O002 C00F C00H 118.29(19) . . ?
C00H C00F C00B 120.6(2) . . ?
N008 C00G C00J 112.09(19) . . ?
N008 C00G C00M 121.4(2) . . ?
C00M C00G C00J 126.5(2) . . ?
C00F C00H C00E 122.47(19) . . ?
C00X C00H C00E 117.91(19) . . ?
C00X C00H C00F 119.6(2) . . ?
C00B C00I H00I 118.2 . . ?
C00B C00I C00T 123.6(2) . . ?
C00T C00I H00I 118.2 . . ?
O003 C00J C00G 112.69(19) . . ?
O00A C00J O003 125.6(2) . . ?
O00A C00J C00G 121.7(2) . . ?
O004 C00K C00Y 111.98(18) . . ?
O007 C00K O004 126.0(2) . . ?
O007 C00K C00Y 122.0(2) . . ?
O005 C00L C00R 117.02(19) . . ?
O005 C00L C00Z 122.5(2) . . ?
C00R C00L C00Z 120.5(2) . . ?
C00G C00M H00M 120.9 . . ?
C00G C00M C011 118.2(2) . . ?
C011 C00M H00M 120.9 . . ?
C013 C00N C00B 110.86(19) . . ?
C013 C00N C016 109.4(2) . . ?
C013 C00N C019 107.1(2) . . ?
C016 C00N C00B 110.26(19) . . ?
C016 C00N C019 107.3(2) . . ?
C019 C00N C00B 111.8(2) . . ?
N009 C00O H00O 118.5 . . ?
N009 C00O C00P 123.0(2) . . ?
C00P C00O H00O 118.5 . . ?
C00O C00P H00P 120.4 . . ?
C00O C00P C00V 119.2(2) . . ?
C00V C00P H00P 120.4 . . ?
N009 C00Q C00S 117.57(19) . . ?
N009 C00Q C00W 122.4(2) . . ?
C00W C00Q C00S 119.8(2) . . ?
C00L C00R C00D 120.3(2) . . ?
C010 C00R C00D 119.8(2) . . ?
C010 C00R C00L 119.9(2) . . ?
N006 C00S C00Q 113.77(17) . . ?
N006 C00S H00E 108.8 . . ?
N006 C00S H00F 108.8 . . ?
C00Q C00S H00E 108.8 . . ?
C00Q C00S H00F 108.8 . . ?
H00E C00S H00F 107.7 . . ?
C00I C00T C01C 123.1(2) . . ?
C00X C00T C00I 117.7(2) . . ?
C00X C00T C01C 119.2(2) . . ?
C00Y C00U H00U 120.8 . . ?
C00Y C00U C011 118.4(2) . . ?
C011 C00U H00U 120.8 . . ?
C00P C00V H00V 120.8 . . ?
C00W C00V C00P 118.3(2) . . ?
C00W C00V H00V 120.8 . . ?
C00Q C00W H00W 120.2 . . ?
C00V C00W C00Q 119.6(2) . . ?
C00V C00W H00W 120.2 . . ?
C00H C00X H00X 119.2 . . ?
C00T C00X C00H 121.5(2) . . ?
C00T C00X H00X 119.2 . . ?
N008 C00Y C00K 111.98(18) . . ?
N008 C00Y C00U 121.5(2) . . ?
C00U C00Y C00K 126.50(19) . . ?
C00L C00Z C012 121.9(2) . . ?
C015 C00Z C00L 117.0(2) . . ?
C015 C00Z C012 121.1(2) . . ?
C00R C010 H010 119.2 . . ?
C00R C010 C018 121.5(2) . . ?
C018 C010 H010 119.2 . . ?
C00M C011 H011 120.1 . . ?
C00U C011 C00M 119.8(2) . . ?
C00U C011 H011 120.1 . . ?
C00Z C012 C014 109.2(2) . . ?
C017 C012 C00Z 110.8(2) . . ?
C017 C012 C014 109.6(2) . . ?
C017 C012 C01G 107.2(3) . . ?
C01G C012 C00Z 112.0(2) . . ?
C01G C012 C014 108.1(3) . . ?
C00N C013 H01A 109.5 . . ?
C00N C013 H01B 109.5 . . ?
C00N C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C012 C014 H01D 109.5 . . ?
C012 C014 H01E 109.5 . . ?
C012 C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00Z C015 H015 118.1 . . ?
C018 C015 C00Z 123.9(2) . . ?
C018 C015 H015 118.1 . . ?
C00N C016 H01G 109.5 . . ?
C00N C016 H01H 109.5 . . ?
C00N C016 H01I 109.5 . . ?
H01G C016 H01H 109.5 . . ?
H01G C016 H01I 109.5 . . ?
H01H C016 H01I 109.5 . . ?
C012 C017 H01J 109.5 . . ?
C012 C017 H01K 109.5 . . ?
C012 C017 H01L 109.5 . . ?
H01J C017 H01K 109.5 . . ?
H01J C017 H01L 109.5 . . ?
H01K C017 H01L 109.5 . . ?
C010 C018 C015 117.1(2) . . ?
C010 C018 C01B 120.0(2) . . ?
C015 C018 C01B 122.9(2) . . ?
C00N C019 H01M 109.5 . . ?
C00N C019 H01N 109.5 . . ?
C00N C019 H01O 109.5 . . ?
H01M C019 H01N 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C01C C01A H01P 109.5 . . ?
C01C C01A H01Q 109.5 . . ?
C01C C01A H01R 109.5 . . ?
C018 C01B C01E 109.1(2) . . ?
C01D C01B C018 112.4(2) . . ?
C01D C01B C01E 107.3(3) . . ?
C01F C01B C018 109.4(3) . . ?
C01F C01B C01D 109.4(3) . . ?
C01F C01B C01E 109.1(3) . . ?
C00T C01C C01I 109.4(3) . . ?
C01A C01C C00T 109.8(2) . . ?
C01A C01C C01H 112.5(3) . . ?
C01A C01C C01I 107.0(3) . . ?
C01H C01C C00T 111.7(2) . . ?
C01H C01C C01I 106.3(3) . . ?
C01B C01D H01S 109.5 . . ?
C01B C01D H01T 109.5 . . ?
C01B C01D H01U 109.5 . . ?
H01S C01D H01T 109.5 . . ?
H01S C01D H01U 109.5 . . ?
H01T C01D H01U 109.5 . . ?
C01B C01E H01V 109.5 . . ?
C01B C01E H01W 109.5 . . ?
C01B C01E H01X 109.5 . . ?
H01V C01E H01W 109.5 . . ?
H01V C01E H01X 109.5 . . ?
H01W C01E H01X 109.5 . . ?
C01B C01F H01Y 109.5 . . ?
C01B C01F H 109.5 . . ?
C01B C01F HA 109.5 . . ?
H01Y C01F H 109.5 . . ?
H01Y C01F HA 109.5 . . ?
H C01F HA 109.5 . . ?
C012 C01G H01Z 109.5 . . ?
C012 C01G HB 109.5 . . ?
C012 C01G HC 109.5 . . ?
H01Z C01G HB 109.5 . . ?
H01Z C01G HC 109.5 . . ?
HB C01G HC 109.5 . . ?
C01C C01H H01 109.5 . . ?
C01C C01H HD 109.5 . . ?
C01C C01H HE 109.5 . . ?
H01 C01H HD 109.5 . . ?
H01 C01H HE 109.5 . . ?
HD C01H HE 109.5 . . ?
C01C C01I H1 109.5 . . ?
C01C C01I HG 109.5 . . ?
C01C C01I HH 109.5 . . ?
H1 C01I HG 109.5 . . ?
H1 C01I HH 109.5 . . ?
HG C01I HH 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
Hf O002 1.9810(16) . ?
Hf O003 2.1277(16) . ?
Hf O004 2.1425(16) . ?
Hf O005 1.9753(16) . ?
Hf N006 2.3989(18) . ?
Hf N008 2.2937(18) . ?
Hf N009 2.3965(18) . ?
O002 C00F 1.348(3) . ?
O003 C00J 1.306(3) . ?
O004 C00K 1.294(3) . ?
O005 C00L 1.357(3) . ?
N006 C00D 1.508(3) . ?
N006 C00E 1.513(3) . ?
N006 C00S 1.484(3) . ?
O007 C00K 1.224(3) . ?
N008 C00G 1.335(3) . ?
N008 C00Y 1.339(3) . ?
N009 C00O 1.352(3) . ?
N009 C00Q 1.350(3) . ?
O00A C00J 1.215(3) . ?
C00B C00F 1.415(3) . ?
C00B C00I 1.396(3) . ?
C00B C00N 1.539(3) . ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00R 1.505(3) . ?
C00E H00C 0.9900 . ?
C00E H00D 0.9900 . ?
C00E C00H 1.505(3) . ?
C00F C00H 1.408(3) . ?
C00G C00J 1.504(3) . ?
C00G C00M 1.390(3) . ?
C00H C00X 1.391(3) . ?
C00I H00I 0.9500 . ?
C00I C00T 1.400(3) . ?
C00K C00Y 1.505(3) . ?
C00L C00R 1.405(3) . ?
C00L C00Z 1.409(3) . ?
C00M H00M 0.9500 . ?
C00M C011 1.395(3) . ?
C00N C013 1.528(3) . ?
C00N C016 1.531(4) . ?
C00N C019 1.536(4) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.381(3) . ?
C00P H00P 0.9500 . ?
C00P C00V 1.390(4) . ?
C00Q C00S 1.495(3) . ?
C00Q C00W 1.391(3) . ?
C00R C010 1.391(3) . ?
C00S H00E 0.9900 . ?
C00S H00F 0.9900 . ?
C00T C00X 1.387(3) . ?
C00T C01C 1.533(4) . ?
C00U H00U 0.9500 . ?
C00U C00Y 1.385(3) . ?
C00U C011 1.389(3) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.380(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Z C012 1.539(3) . ?
C00Z C015 1.400(3) . ?
C010 H010 0.9500 . ?
C010 C018 1.395(3) . ?
C011 H011 0.9500 . ?
C012 C014 1.544(4) . ?
C012 C017 1.534(4) . ?
C012 C01G 1.534(4) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H01D 0.9800 . ?
C014 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C015 H015 0.9500 . ?
C015 C018 1.397(3) . ?
C016 H01G 0.9800 . ?
C016 H01H 0.9800 . ?
C016 H01I 0.9800 . ?
C017 H01J 0.9800 . ?
C017 H01K 0.9800 . ?
C017 H01L 0.9800 . ?
C018 C01B 1.536(4) . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01A C01C 1.509(4) . ?
C01B C01D 1.531(4) . ?
C01B C01E 1.539(5) . ?
C01B C01F 1.530(5) . ?
C01C C01H 1.510(4) . ?
C01C C01I 1.582(6) . ?
C01D H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01D H01U 0.9800 . ?
C01E H01V 0.9800 . ?
C01E H01W 0.9800 . ?
C01E H01X 0.9800 . ?
C01F H01Y 0.9800 . ?
C01F H 0.9800 . ?
C01F HA 0.9800 . ?
C01G H01Z 0.9800 . ?
C01G HB 0.9800 . ?
C01G HC 0.9800 . ?
C01H H01 0.9800 . ?
C01H HD 0.9800 . ?
C01H HE 0.9800 . ?
C01I H1 0.9800 . ?
C01I HG 0.9800 . ?
C01I HH 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
Hf O002 C00F C00B -153.65(18) . . . . ?
Hf O002 C00F C00H 25.9(3) . . . . ?
Hf O003 C00J O00A 178.3(2) . . . . ?
Hf O003 C00J C00G -2.1(3) . . . . ?
Hf O004 C00K O007 174.81(18) . . . . ?
Hf O004 C00K C00Y -4.0(3) . . . . ?
Hf O005 C00L C00R -36.9(3) . . . . ?
Hf O005 C00L C00Z 142.5(2) . . . . ?
Hf N006 C00D C00R -69.45(19) . . . . ?
Hf N006 C00E C00H 65.90(19) . . . . ?
Hf N006 C00S C00Q 17.2(2) . . . . ?
Hf N008 C00G C00J 3.7(3) . . . . ?
Hf N008 C00G C00M -176.86(17) . . . . ?
Hf N008 C00Y C00K -2.5(2) . . . . ?
Hf N008 C00Y C00U 178.52(16) . . . . ?
Hf N009 C00O C00P 164.45(19) . . . . ?
Hf N009 C00Q C00S 23.2(3) . . . . ?
Hf N009 C00Q C00W -163.00(18) . . . . ?
O002 C00F C00H C00E 1.2(3) . . . . ?
O002 C00F C00H C00X 179.2(2) . . . . ?
O004 C00K C00Y N008 3.8(3) . . . . ?
O004 C00K C00Y C00U -177.2(2) . . . . ?
O005 C00L C00R C00D -3.3(3) . . . . ?
O005 C00L C00R C010 177.2(2) . . . . ?
O005 C00L C00Z C012 2.3(4) . . . . ?
O005 C00L C00Z C015 -176.6(2) . . . . ?
N006 C00D C00R C00L 58.8(3) . . . . ?
N006 C00D C00R C010 -121.7(2) . . . . ?
N006 C00E C00H C00F -50.0(3) . . . . ?
N006 C00E C00H C00X 131.8(2) . . . . ?
O007 C00K C00Y N008 -175.0(2) . . . . ?
O007 C00K C00Y C00U 3.9(4) . . . . ?
N008 C00G C00J O003 -1.3(3) . . . . ?
N008 C00G C00J O00A 178.4(3) . . . . ?
N008 C00G C00M C011 -2.1(4) . . . . ?
N009 C00O C00P C00V -1.3(4) . . . . ?
N009 C00Q C00S N006 -26.9(3) . . . . ?
N009 C00Q C00W C00V -3.4(4) . . . . ?
C00B C00F C00H C00E -179.3(2) . . . . ?
C00B C00F C00H C00X -1.2(3) . . . . ?
C00B C00I C00T C00X -1.7(4) . . . . ?
C00B C00I C00T C01C 176.9(3) . . . . ?
C00D N006 C00E C00H -177.07(17) . . . . ?
C00D N006 C00S C00Q -103.8(2) . . . . ?
C00D C00R C010 C018 -179.6(2) . . . . ?
C00E N006 C00D C00R 172.30(17) . . . . ?
C00E N006 C00S C00Q 140.32(19) . . . . ?
C00E C00H C00X C00T 176.5(2) . . . . ?
C00F C00B C00I C00T -1.1(4) . . . . ?
C00F C00B C00N C013 -63.5(3) . . . . ?
C00F C00B C00N C016 57.7(3) . . . . ?
C00F C00B C00N C019 177.0(2) . . . . ?
C00F C00H C00X C00T -1.7(4) . . . . ?
C00G N008 C00Y C00K 178.4(2) . . . . ?
C00G N008 C00Y C00U -0.6(3) . . . . ?
C00G C00M C011 C00U 0.3(4) . . . . ?
C00I C00B C00F O002 -177.9(2) . . . . ?
C00I C00B C00F C00H 2.5(3) . . . . ?
C00I C00B C00N C013 117.9(3) . . . . ?
C00I C00B C00N C016 -120.8(3) . . . . ?
C00I C00B C00N C019 -1.5(3) . . . . ?
C00I C00T C00X C00H 3.1(4) . . . . ?
C00I C00T C01C C01A 120.8(3) . . . . ?
C00I C00T C01C C01H -4.8(5) . . . . ?
C00I C00T C01C C01I -122.1(3) . . . . ?
C00J C00G C00M C011 177.2(2) . . . . ?
C00L C00R C010 C018 -0.1(4) . . . . ?
C00L C00Z C012 C014 -65.5(3) . . . . ?
C00L C00Z C012 C017 55.3(3) . . . . ?
C00L C00Z C012 C01G 174.9(3) . . . . ?
C00L C00Z C015 C018 -1.2(4) . . . . ?
C00M C00G C00J O003 179.4(2) . . . . ?
C00M C00G C00J O00A -1.0(4) . . . . ?
C00N C00B C00F O002 3.5(3) . . . . ?
C00N C00B C00F C00H -176.1(2) . . . . ?
C00N C00B C00I C00T 177.5(2) . . . . ?
C00O N009 C00Q C00S -168.9(2) . . . . ?
C00O N009 C00Q C00W 4.9(3) . . . . ?
C00O C00P C00V C00W 2.9(4) . . . . ?
C00P C00V C00W C00Q -0.7(4) . . . . ?
C00Q N009 C00O C00P -2.6(4) . . . . ?
C00R C00L C00Z C012 -178.4(2) . . . . ?
C00R C00L C00Z C015 2.7(3) . . . . ?
C00R C010 C018 C015 1.5(4) . . . . ?
C00R C010 C018 C01B -179.4(2) . . . . ?
C00S N006 C00D C00R 55.8(2) . . . . ?
C00S N006 C00E C00H -60.3(2) . . . . ?
C00S C00Q C00W C00V 170.3(2) . . . . ?
C00W C00Q C00S N006 159.2(2) . . . . ?
C00X C00T C01C C01A -60.6(4) . . . . ?
C00X C00T C01C C01H 173.8(3) . . . . ?
C00X C00T C01C C01I 56.5(3) . . . . ?
C00Y N008 C00G C00J -177.1(2) . . . . ?
C00Y N008 C00G C00M 2.3(3) . . . . ?
C00Y C00U C011 C00M 1.3(4) . . . . ?
C00Z C00L C00R C00D 177.4(2) . . . . ?
C00Z C00L C00R C010 -2.1(3) . . . . ?
C00Z C015 C018 C010 -0.9(4) . . . . ?
C00Z C015 C018 C01B -179.9(3) . . . . ?
C010 C018 C01B C01D 170.7(3) . . . . ?
C010 C018 C01B C01E 51.8(4) . . . . ?
C010 C018 C01B C01F -67.5(4) . . . . ?
C011 C00U C00Y N008 -1.2(3) . . . . ?
C011 C00U C00Y C00K 180.0(2) . . . . ?
C012 C00Z C015 C018 179.9(2) . . . . ?
C015 C00Z C012 C014 113.4(3) . . . . ?
C015 C00Z C012 C017 -125.8(3) . . . . ?
C015 C00Z C012 C01G -6.3(4) . . . . ?
C015 C018 C01B C01D -10.3(4) . . . . ?
C015 C018 C01B C01E -129.3(3) . . . . ?
C015 C018 C01B C01F 111.5(3) . . . . ?
C01C C00T C00X C00H -175.6(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 82.6 21.3 '2 H2O'
2 0.000 0.500 0.000 242.3 26.1 '2 C6H14'
