# Supplementary Information (SI) for RSC Applied Interfaces.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mo_fauci_bf_hftbua_otbu
_database_code_depnum_ccdc_archive 'CCDC 2496179'
loop_
_audit_author_name
_audit_author_address
'Andreas Lichtenberg'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-10-17 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_audit_creation_date             2025-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
sanjay.mathur@uni-koeln.de
billy.fauzi@smail.uni-koeln.de
silke.kremer@uni-koeln.de
_chemical_name_common            ?
_chemical_name_systematic        '[Hf(TFB-tBuA)2(OtBu)2]'
_chemical_formula_moiety         'C24 H40 F6 Hf N2 O4'
_chemical_formula_sum            'C24 H40 F6 Hf N2 O4'
_chemical_formula_weight         713.07
_chemical_melting_point          'not measured'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8037(6)
_cell_length_b                   17.2112(10)
_cell_length_c                   17.9261(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.076(2)
_cell_angle_gamma                90
_cell_volume                     3001.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.299
_cell_measurement_theta_min      2.405
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.656
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0732 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.8668.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_preparation       
'Sublimated at 135-139 degrees celsius at approximately 0.01 mbar. Recrystallized in n-heptane/toluene at -20 degrees celsius.'
_exptl_crystal_recrystallization_method 'Sublimation and recrystalization'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            69998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.259
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_device_type  'D8 Venture Definition File'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_oxdiff_ac3_digest_hkl    414410daa559a3c9ec442529a6f669353e9913
_diffrn_radiation.type           'Mo K\a'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_special_details          N/A
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6599
_reflns_number_total             7449
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.089
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.5410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0468
_refine_ls_wR_factor_ref         0.0484
_refine_special_details          N/A
_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
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C3'(H3'), C4'(H4')
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6'(H6'A,H6'B,H6'C),
 C7'(H7'A,H7'B,H7'C), C8'(H8'A,H8'B,H8'C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C10'(H10D,H10E,H10F), C11'(H11D,H11E,H11F),
 C12'(H12D,H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hf1 Hf 0.49330(2) 0.61714(2) 0.25071(2) 0.01433(3) Uani 1 1 d . . . . .
F1 F 0.18125(19) 0.77021(15) 0.37932(13) 0.0599(7) Uani 1 1 d . . . . .
F2 F 0.3568(2) 0.73210(12) 0.45341(11) 0.0533(6) Uani 1 1 d . . . . .
F3 F 0.33724(19) 0.85125(11) 0.42075(10) 0.0400(4) Uani 1 1 d . . . . .
F1' F 0.78989(19) 0.49868(12) 0.08873(13) 0.0499(5) Uani 1 1 d . . . . .
F2' F 0.66793(18) 0.39577(10) 0.06953(10) 0.0354(4) Uani 1 1 d . . . . .
F3' F 0.7603(2) 0.42353(13) 0.18146(12) 0.0546(6) Uani 1 1 d . . . . .
O1 O 0.36482(17) 0.68974(10) 0.30340(10) 0.0217(4) Uani 1 1 d . . . . .
O1' O 0.60638(17) 0.55916(10) 0.17767(10) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.65368(18) 0.64126(11) 0.31761(10) 0.0232(4) Uani 1 1 d . . . . .
O2' O 0.4276(2) 0.52649(11) 0.29599(10) 0.0268(4) Uani 1 1 d . . . . .
N1 N 0.53782(19) 0.74196(12) 0.19140(11) 0.0174(4) Uani 1 1 d . . . . .
N1' N 0.3102(2) 0.58745(12) 0.14770(12) 0.0182(4) Uani 1 1 d . . . . .
C1 C 0.3161(3) 0.77880(18) 0.39539(16) 0.0298(6) Uani 1 1 d . . . . .
C2 C 0.3897(2) 0.75978(15) 0.32811(15) 0.0214(5) Uani 1 1 d . . . . .
C3 C 0.4672(3) 0.81355(15) 0.29912(15) 0.0224(5) Uani 1 1 d . . . . .
H3 H 0.482906 0.861113 0.325685 0.027 Uiso 1 1 calc R U . . .
C4 C 0.5285(2) 0.80425(15) 0.23050(14) 0.0207(5) Uani 1 1 d . . . . .
H4 H 0.566978 0.849841 0.211700 0.025 Uiso 1 1 calc R U . . .
C5 C 0.6069(2) 0.75070(14) 0.12097(14) 0.0190(5) Uani 1 1 d . . . . .
C6 C 0.5306(3) 0.70009(15) 0.05949(14) 0.0225(5) Uani 1 1 d . . . . .
H6A H 0.530507 0.646060 0.076731 0.034 Uiso 1 1 calc R U . . .
H6B H 0.576700 0.703248 0.014067 0.034 Uiso 1 1 calc R U . . .
H6C H 0.435730 0.718468 0.048190 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7552(3) 0.72284(16) 0.13963(16) 0.0247(5) Uani 1 1 d . . . . .
H7A H 0.802865 0.755741 0.179186 0.037 Uiso 1 1 calc R U . . .
H7B H 0.802192 0.726033 0.094546 0.037 Uiso 1 1 calc R U . . .
H7C H 0.755539 0.668889 0.157119 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6077(3) 0.83406(16) 0.09068(17) 0.0298(6) Uani 1 1 d . . . . .
H8A H 0.514660 0.855689 0.087083 0.045 Uiso 1 1 calc R U . . .
H8B H 0.638752 0.833729 0.040767 0.045 Uiso 1 1 calc R U . . .
H8C H 0.670212 0.865998 0.124852 0.045 Uiso 1 1 calc R U . . .
C1' C 0.6972(3) 0.45435(17) 0.11755(17) 0.0292(6) Uani 1 1 d . . . . .
C2' C 0.5734(3) 0.50110(14) 0.13254(14) 0.0195(5) Uani 1 1 d . . . . .
C3' C 0.4470(3) 0.48329(15) 0.09925(15) 0.0230(5) Uani 1 1 d . . . . .
H3' H 0.437493 0.437403 0.069605 0.028 Uiso 1 1 calc R U . . .
C4' C 0.3240(3) 0.52845(15) 0.10491(15) 0.0216(5) Uani 1 1 d . . . . .
H4' H 0.243849 0.512700 0.073305 0.026 Uiso 1 1 calc R U . . .
C5' C 0.1686(2) 0.62440(15) 0.13994(14) 0.0206(5) Uani 1 1 d . . . . .
C6' C 0.1864(3) 0.71225(16) 0.13882(18) 0.0297(6) Uani 1 1 d . . . . .
H6'A H 0.246095 0.728673 0.183946 0.045 Uiso 1 1 calc R U . . .
H6'B H 0.096423 0.737340 0.137779 0.045 Uiso 1 1 calc R U . . .
H6'C H 0.228079 0.727299 0.094005 0.045 Uiso 1 1 calc R U . . .
C7' C 0.0994(3) 0.59978(17) 0.20843(16) 0.0269(6) Uani 1 1 d . . . . .
H7'A H 0.088410 0.543187 0.208379 0.040 Uiso 1 1 calc R U . . .
H7'B H 0.008976 0.624544 0.206150 0.040 Uiso 1 1 calc R U . . .
H7'C H 0.156652 0.615882 0.254529 0.040 Uiso 1 1 calc R U . . .
C8' C 0.0753(3) 0.60128(19) 0.06804(16) 0.0321(6) Uani 1 1 d . . . . .
H8'A H 0.122349 0.612402 0.024072 0.048 Uiso 1 1 calc R U . . .
H8'B H -0.010447 0.631061 0.064667 0.048 Uiso 1 1 calc R U . . .
H8'C H 0.054543 0.545646 0.069579 0.048 Uiso 1 1 calc R U . . .
C9 C 0.7680(3) 0.64567(17) 0.37408(15) 0.0252(5) Uani 1 1 d . . . . .
C10 C 0.8456(3) 0.5696(2) 0.3760(2) 0.0501(9) Uani 1 1 d . . . . .
H10A H 0.789640 0.528370 0.394595 0.075 Uiso 1 1 calc R U . . .
H10B H 0.932100 0.574534 0.409424 0.075 Uiso 1 1 calc R U . . .
H10C H 0.865317 0.556547 0.325189 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8589(3) 0.7122(2) 0.35483(18) 0.0383(7) Uani 1 1 d . . . . .
H11A H 0.896287 0.700544 0.307836 0.058 Uiso 1 1 calc R U . . .
H11B H 0.934585 0.718991 0.395410 0.058 Uiso 1 1 calc R U . . .
H11C H 0.804551 0.760086 0.348802 0.058 Uiso 1 1 calc R U . . .
C12 C 0.7120(3) 0.6616(2) 0.44825(17) 0.0444(9) Uani 1 1 d . . . . .
H12A H 0.665770 0.712223 0.445690 0.067 Uiso 1 1 calc R U . . .
H12B H 0.787928 0.662005 0.489270 0.067 Uiso 1 1 calc R U . . .
H12C H 0.646192 0.620913 0.457454 0.067 Uiso 1 1 calc R U . . .
C9' C 0.3842(3) 0.47264(19) 0.34809(19) 0.0402(8) Uani 1 1 d . . . . .
C10' C 0.5084(3) 0.4294(2) 0.3850(2) 0.0474(9) Uani 1 1 d . . . . .
H10D H 0.555244 0.404009 0.346382 0.071 Uiso 1 1 calc R U . . .
H10E H 0.479142 0.390087 0.419263 0.071 Uiso 1 1 calc R U . . .
H10F H 0.571359 0.466047 0.413389 0.071 Uiso 1 1 calc R U . . .
C11' C 0.2774(4) 0.4216(2) 0.3105(3) 0.0729(15) Uani 1 1 d . . . . .
H11D H 0.199883 0.453036 0.287840 0.109 Uiso 1 1 calc R U . . .
H11E H 0.245906 0.385864 0.347390 0.109 Uiso 1 1 calc R U . . .
H11F H 0.315123 0.391722 0.271263 0.109 Uiso 1 1 calc R U . . .
C12' C 0.3188(5) 0.5206(3) 0.4084(3) 0.0726(14) Uani 1 1 d . . . . .
H12D H 0.388308 0.555178 0.434672 0.109 Uiso 1 1 calc R U . . .
H12E H 0.284642 0.485185 0.444668 0.109 Uiso 1 1 calc R U . . .
H12F H 0.242369 0.551681 0.383791 0.109 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
Hf1 O1 2.0816(17) . ?
Hf1 O1' 2.0728(17) . ?
Hf1 O2 1.9022(17) . ?
Hf1 O2' 1.9069(18) . ?
Hf1 N1 2.460(2) . ?
Hf1 N1' 2.465(2) . ?
F1 C1 1.326(3) . ?
F2 C1 1.336(4) . ?
F3 C1 1.335(3) . ?
F1' C1' 1.338(4) . ?
F2' C1' 1.334(3) . ?
F3' C1' 1.342(4) . ?
O1 C2 1.297(3) . ?
O1' C2' 1.301(3) . ?
O2 C9 1.417(3) . ?
O2' C9' 1.418(3) . ?
N1 C4 1.290(3) . ?
N1 C5 1.512(3) . ?
N1' C4' 1.290(3) . ?
N1' C5' 1.518(3) . ?
C1 C2 1.515(4) . ?
C2 C3 1.342(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.443(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.526(4) . ?
C5 C7 1.528(3) . ?
C5 C8 1.534(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C1' C2' 1.508(3) . ?
C2' C3' 1.343(4) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.449(3) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.523(4) . ?
C5' C7' 1.534(4) . ?
C5' C8' 1.538(4) . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9 C10 1.513(4) . ?
C9 C11 1.517(4) . ?
C9 C12 1.525(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C9' C10' 1.508(5) . ?
C9' C11' 1.465(5) . ?
C9' C12' 1.560(6) . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 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
O1 Hf1 N1 79.71(7) . . ?
O1 Hf1 N1' 92.23(7) . . ?
O1' Hf1 O1 167.47(7) . . ?
O1' Hf1 N1 90.59(7) . . ?
O1' Hf1 N1' 79.85(7) . . ?
O2 Hf1 O1 94.72(7) . . ?
O2 Hf1 O1' 92.20(7) . . ?
O2 Hf1 O2' 101.91(8) . . ?
O2 Hf1 N1 84.55(7) . . ?
O2 Hf1 N1' 170.61(7) . . ?
O2' Hf1 O1 92.47(8) . . ?
O2' Hf1 O1' 96.31(8) . . ?
O2' Hf1 N1 170.32(7) . . ?
O2' Hf1 N1' 84.06(7) . . ?
N1 Hf1 N1' 90.51(7) . . ?
C2 O1 Hf1 127.89(15) . . ?
C2' O1' Hf1 130.61(15) . . ?
C9 O2 Hf1 169.08(17) . . ?
C9' O2' Hf1 163.7(2) . . ?
C4 N1 Hf1 117.56(16) . . ?
C4 N1 C5 116.1(2) . . ?
C5 N1 Hf1 124.71(15) . . ?
C4' N1' Hf1 119.25(16) . . ?
C4' N1' C5' 115.9(2) . . ?
C5' N1' Hf1 123.73(15) . . ?
F1 C1 F2 107.2(3) . . ?
F1 C1 F3 106.7(2) . . ?
F1 C1 C2 111.3(2) . . ?
F2 C1 C2 111.3(2) . . ?
F3 C1 F2 106.1(2) . . ?
F3 C1 C2 113.8(2) . . ?
O1 C2 C1 112.6(2) . . ?
O1 C2 C3 126.9(2) . . ?
C3 C2 C1 120.5(2) . . ?
C2 C3 H3 117.7 . . ?
C2 C3 C4 124.7(2) . . ?
C4 C3 H3 117.7 . . ?
N1 C4 C3 128.3(2) . . ?
N1 C4 H4 115.8 . . ?
C3 C4 H4 115.8 . . ?
N1 C5 C6 108.43(19) . . ?
N1 C5 C7 107.3(2) . . ?
N1 C5 C8 114.3(2) . . ?
C6 C5 C7 110.3(2) . . ?
C6 C5 C8 107.5(2) . . ?
C7 C5 C8 109.0(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F1' C1' F3' 106.9(2) . . ?
F1' C1' C2' 111.4(2) . . ?
F2' C1' F1' 106.5(2) . . ?
F2' C1' F3' 107.0(2) . . ?
F2' C1' C2' 113.8(2) . . ?
F3' C1' C2' 110.8(2) . . ?
O1' C2' C1' 112.1(2) . . ?
O1' C2' C3' 126.7(2) . . ?
C3' C2' C1' 121.2(2) . . ?
C2' C3' H3' 117.4 . . ?
C2' C3' C4' 125.2(2) . . ?
C4' C3' H3' 117.4 . . ?
N1' C4' C3' 127.8(2) . . ?
N1' C4' H4' 116.1 . . ?
C3' C4' H4' 116.1 . . ?
N1' C5' C6' 108.2(2) . . ?
N1' C5' C7' 107.5(2) . . ?
N1' C5' C8' 114.3(2) . . ?
C6' C5' C7' 110.3(2) . . ?
C6' C5' C8' 107.7(2) . . ?
C7' C5' C8' 108.9(2) . . ?
C5' C6' H6'A 109.5 . . ?
C5' C6' H6'B 109.5 . . ?
C5' C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C5' C7' H7'A 109.5 . . ?
C5' C7' H7'B 109.5 . . ?
C5' C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C5' C8' H8'A 109.5 . . ?
C5' C8' H8'B 109.5 . . ?
C5' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
O2 C9 C10 108.7(2) . . ?
O2 C9 C11 108.2(2) . . ?
O2 C9 C12 107.1(2) . . ?
C10 C9 C11 110.6(3) . . ?
C10 C9 C12 111.7(3) . . ?
C11 C9 C12 110.3(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2' C9' C10' 108.7(3) . . ?
O2' C9' C11' 110.2(3) . . ?
O2' C9' C12' 107.0(3) . . ?
C10' C9' C12' 109.6(3) . . ?
C11' C9' C10' 113.5(3) . . ?
C11' C9' C12' 107.7(4) . . ?
C9' C10' H10D 109.5 . . ?
C9' C10' H10E 109.5 . . ?
C9' C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9' C11' H11D 109.5 . . ?
C9' C11' H11E 109.5 . . ?
C9' C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9' C12' H12D 109.5 . . ?
C9' C12' H12E 109.5 . . ?
C9' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 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
Hf1 O1 C2 C1 -149.63(18) . . . . ?
Hf1 O1 C2 C3 32.3(4) . . . . ?
Hf1 O1' C2' C1' -153.50(18) . . . . ?
Hf1 O1' C2' C3' 28.8(4) . . . . ?
Hf1 O2 C9 C10 49.8(10) . . . . ?
Hf1 O2 C9 C11 169.9(8) . . . . ?
Hf1 O2 C9 C12 -71.1(10) . . . . ?
Hf1 O2' C9' C10' -87.2(8) . . . . ?
Hf1 O2' C9' C11' 148.0(6) . . . . ?
Hf1 O2' C9' C12' 31.1(8) . . . . ?
Hf1 N1 C4 C3 -14.6(3) . . . . ?
Hf1 N1 C5 C6 53.5(2) . . . . ?
Hf1 N1 C5 C7 -65.6(2) . . . . ?
Hf1 N1 C5 C8 173.44(17) . . . . ?
Hf1 N1' C4' C3' -13.0(4) . . . . ?
Hf1 N1' C5' C6' 55.9(2) . . . . ?
Hf1 N1' C5' C7' -63.3(2) . . . . ?
Hf1 N1' C5' C8' 175.75(18) . . . . ?
F1 C1 C2 O1 -57.8(3) . . . . ?
F1 C1 C2 C3 120.4(3) . . . . ?
F2 C1 C2 O1 61.7(3) . . . . ?
F2 C1 C2 C3 -120.1(3) . . . . ?
F3 C1 C2 O1 -178.4(2) . . . . ?
F3 C1 C2 C3 -0.2(4) . . . . ?
F1' C1' C2' O1' -57.5(3) . . . . ?
F1' C1' C2' C3' 120.4(3) . . . . ?
F2' C1' C2' O1' -177.9(2) . . . . ?
F2' C1' C2' C3' -0.1(4) . . . . ?
F3' C1' C2' O1' 61.4(3) . . . . ?
F3' C1' C2' C3' -120.7(3) . . . . ?
O1 C2 C3 C4 5.3(4) . . . . ?
O1' C2' C3' C4' 3.2(5) . . . . ?
C1 C2 C3 C4 -172.7(3) . . . . ?
C2 C3 C4 N1 -10.8(4) . . . . ?
C4 N1 C5 C6 -141.5(2) . . . . ?
C4 N1 C5 C7 99.4(2) . . . . ?
C4 N1 C5 C8 -21.5(3) . . . . ?
C5 N1 C4 C3 179.3(2) . . . . ?
C1' C2' C3' C4' -174.3(3) . . . . ?
C2' C3' C4' N1' -7.8(5) . . . . ?
C4' N1' C5' C6' -136.2(2) . . . . ?
C4' N1' C5' C7' 104.6(3) . . . . ?
C4' N1' C5' C8' -16.4(3) . . . . ?
C5' N1' C4' C3' 178.6(2) . . . . ?

_olex2_exptl_crystal_mounting_method N/A
_olex2_submission_original_sample_id Hf-1
_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_mo_fauzi_bf01_2
_database_code_depnum_ccdc_archive 'CCDC 2496180'
loop_
_audit_author_name
_audit_author_address
'Andreas Lichtenberg'
;University of Cologne
Germany
;
_audit_update_record             
;
2025-10-17 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_audit_creation_date             2025-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
billy.fauzi@smail.uni-koeln.de
silke.kremer@uni-koeln.de
sanjay.mathur@uni-koeln.de
_chemical_name_common            ?
_chemical_name_systematic        '[Zr(TFB-tBuA)2(OtBu)2]'
_chemical_formula_moiety         'C24 H40 F6 N2 O4 Zr'
_chemical_formula_sum            'C24 H40 F6 N2 O4 Zr'
_chemical_formula_weight         625.80
_chemical_melting_point          'not measured'
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'
F F 0.0171 0.0103 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8124(5)
_cell_length_b                   17.2234(7)
_cell_length_c                   17.9667(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.349(2)
_cell_angle_gamma                90
_cell_volume                     3011.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.192
_cell_measurement_theta_min      2.404
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0804 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.9407.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_preparation       
'Sublimated at 130-135 degrees celsius at approximately 0.01 mbar. Recrystallized in n-heptane/toluene at -20 degrees celsius'
_exptl_crystal_recrystallization_method 'Sublimation and recrystallization'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            83300
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_environment      N2
_diffrn_ambient_temperature      100.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement.device       'KAPPA diffractometer'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_typ   'Bruker D8 VENTURE dual wavelength Mo/Ag'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_oxdiff_ac3_digest_hkl    4165763cceda9e43d191c13221fbab0ff1405f
_diffrn_radiation.type           'Mo K\a'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50.0
_diffrn_special_details          N/A
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5285
_reflns_number_total             7479
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         1.645
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.061
_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)+(0.0630P)²+5.3924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1411
_refine_special_details          N/A
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C10) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C11) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C4'(H4'), C3(H3), C3'(H3')
3.b Idealised Me refined as rotating group:
 C6'(H6'a,H6'b,H6'c), C8'(H8'a,H8'b,H8'c), C6(H6a,H6b,H6c), C8(H8a,H8b,H8c),
 C7'(H7'a,H7'b,H7'c), C7(H7a,H7b,H7c), C12'(H12a,H12b,H12c), C10'(H10a,H10b,
 H10c), C11'(H11a,H11b,H11c), C12(H12d,H12e,H12f), C10(H10d,H10e,H10f),
 C11(H11d,H11e,H11f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr1 Zr 0.50541(3) 0.38579(2) 0.74805(2) 0.01765(10) Uani 1 1 d . . . . .
F2 F 0.3306(2) 0.60579(13) 0.93111(14) 0.0437(6) Uani 1 1 d . . . . .
O2' O 0.3442(2) 0.36195(14) 0.68061(13) 0.0279(5) Uani 1 1 d . . . . .
O1 O 0.3934(2) 0.44389(13) 0.82247(13) 0.0252(5) Uani 1 1 d . . . . .
O1' O 0.6345(2) 0.31234(14) 0.69553(14) 0.0297(5) Uani 1 1 d . . . . .
F3' F 0.6637(3) 0.15151(15) 0.57835(14) 0.0496(6) Uani 1 1 d . . . . .
F1 F 0.2092(3) 0.50316(16) 0.91020(18) 0.0582(8) Uani 1 1 d . . . . .
F3 F 0.2403(3) 0.57970(17) 0.81860(16) 0.0630(9) Uani 1 1 d . . . . .
O2 O 0.5701(3) 0.47679(15) 0.70259(15) 0.0343(6) Uani 1 1 d . . . . .
F1' F 0.6393(3) 0.27004(18) 0.54563(15) 0.0633(8) Uani 1 1 d . . . . .
F2' F 0.8174(3) 0.2335(2) 0.61870(17) 0.0681(9) Uani 1 1 d . . . . .
N1 N 0.6908(3) 0.41647(16) 0.85265(15) 0.0230(6) Uani 1 1 d . . . . .
N1' N 0.4616(3) 0.25900(16) 0.80706(16) 0.0233(6) Uani 1 1 d . . . . .
C5' C 0.3932(3) 0.24989(19) 0.87723(19) 0.0234(7) Uani 1 1 d . . . . .
C5 C 0.8320(3) 0.3807(2) 0.86012(19) 0.0259(7) Uani 1 1 d . . . . .
C4 C 0.6763(4) 0.4744(2) 0.8962(2) 0.0279(7) Uani 1 1 d . . . . .
H4 H 0.756161 0.490054 0.928259 0.033 Uiso 1 1 calc R U . . .
C6' C 0.4699(4) 0.3000(2) 0.93924(19) 0.0283(7) Uani 1 1 d . . . . .
H6'A H 0.564353 0.281002 0.951096 0.042 Uiso 1 1 calc R U . . .
H6'B H 0.423172 0.297139 0.984205 0.042 Uiso 1 1 calc R U . . .
H6'C H 0.471442 0.354007 0.922169 0.042 Uiso 1 1 calc R U . . .
C8' C 0.2449(3) 0.2785(2) 0.8588(2) 0.0299(8) Uani 1 1 d . . . . .
H8'A H 0.245059 0.332788 0.842481 0.045 Uiso 1 1 calc R U . . .
H8'B H 0.197831 0.274386 0.903564 0.045 Uiso 1 1 calc R U . . .
H8'C H 0.196844 0.246597 0.818501 0.045 Uiso 1 1 calc R U . . .
C2' C 0.6106(3) 0.2426(2) 0.6709(2) 0.0275(7) Uani 1 1 d . . . . .
C2 C 0.4258(4) 0.50125(19) 0.8678(2) 0.0259(7) Uani 1 1 d . . . . .
C4' C 0.4734(3) 0.1967(2) 0.7685(2) 0.0275(7) Uani 1 1 d . . . . .
H4' H 0.436576 0.150708 0.787280 0.033 Uiso 1 1 calc R U . . .
C9' C 0.2304(4) 0.3554(2) 0.6246(2) 0.0313(8) Uani 1 1 d . . . . .
C3 C 0.5523(4) 0.5187(2) 0.9020(2) 0.0319(8) Uani 1 1 d . . . . .
H3 H 0.561056 0.563925 0.932590 0.038 Uiso 1 1 calc R U . . .
C3' C 0.5357(4) 0.1881(2) 0.7002(2) 0.0294(7) Uani 1 1 d . . . . .
H3' H 0.522554 0.140108 0.674160 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8989(4) 0.4037(2) 0.7914(2) 0.0336(8) Uani 1 1 d . . . . .
H6A H 0.839715 0.387695 0.745831 0.050 Uiso 1 1 calc R U . . .
H6B H 0.988366 0.377982 0.793148 0.050 Uiso 1 1 calc R U . . .
H6C H 0.911624 0.460098 0.790846 0.050 Uiso 1 1 calc R U . . .
C1 C 0.3027(4) 0.5481(2) 0.8827(2) 0.0378(9) Uani 1 1 d . . . . .
C1' C 0.6824(4) 0.2235(2) 0.6036(2) 0.0366(9) Uani 1 1 d . . . . .
C8 C 0.8152(4) 0.2925(2) 0.8623(2) 0.0361(9) Uani 1 1 d . . . . .
H8A H 0.774487 0.277916 0.907375 0.054 Uiso 1 1 calc R U . . .
H8B H 0.905306 0.267730 0.863434 0.054 Uiso 1 1 calc R U . . .
H8C H 0.754965 0.275411 0.817601 0.054 Uiso 1 1 calc R U . . .
C7' C 0.3913(4) 0.1664(2) 0.9068(2) 0.0387(9) Uani 1 1 d . . . . .
H7'A H 0.329786 0.134735 0.871819 0.058 Uiso 1 1 calc R U . . .
H7'B H 0.358547 0.166398 0.956107 0.058 Uiso 1 1 calc R U . . .
H7'C H 0.484373 0.144767 0.911430 0.058 Uiso 1 1 calc R U . . .
C7 C 0.9271(4) 0.4044(3) 0.9307(2) 0.0386(9) Uani 1 1 d . . . . .
H7A H 0.947419 0.459982 0.928648 0.058 Uiso 1 1 calc R U . . .
H7B H 1.012904 0.374752 0.933590 0.058 Uiso 1 1 calc R U . . .
H7C H 0.881919 0.393507 0.975202 0.058 Uiso 1 1 calc R U . . .
C12' C 0.1413(5) 0.2894(3) 0.6451(3) 0.0459(10) Uani 1 1 d . . . . .
H12A H 0.196260 0.241857 0.651816 0.069 Uiso 1 1 calc R U . . .
H12B H 0.065136 0.281709 0.604843 0.069 Uiso 1 1 calc R U . . .
H12C H 0.104559 0.301838 0.691891 0.069 Uiso 1 1 calc R U . . .
C10' C 0.2871(5) 0.3375(4) 0.5511(2) 0.0560(13) Uani 1 1 d . . . . .
H10A H 0.354802 0.377040 0.541964 0.084 Uiso 1 1 calc R U . . .
H10B H 0.211692 0.337640 0.509641 0.084 Uiso 1 1 calc R U . . .
H10C H 0.331009 0.286305 0.554517 0.084 Uiso 1 1 calc R U . . .
C11' C 0.1521(5) 0.4310(3) 0.6198(3) 0.0599(14) Uani 1 1 d . . . . .
H11A H 0.126580 0.444083 0.669270 0.090 Uiso 1 1 calc R U . . .
H11B H 0.068788 0.425742 0.583717 0.090 Uiso 1 1 calc R U . . .
H11C H 0.209923 0.472349 0.603248 0.090 Uiso 1 1 calc R U . . .
C12 C 0.4904(5) 0.5719(3) 0.6114(3) 0.0558(13) Uani 1 1 d . . . . .
H12D H 0.440890 0.532732 0.578832 0.084 Uiso 1 1 calc R U . . .
H12E H 0.521671 0.613559 0.580526 0.084 Uiso 1 1 calc R U . . .
H12F H 0.429062 0.593480 0.645099 0.084 Uiso 1 1 calc R U . . .
C9 C 0.6092(6) 0.5359(4) 0.6558(3) 0.076(2) Uani 1 1 d . . . . .
C10 C 0.7210(7) 0.5800(4) 0.6856(4) 0.092(2) Uani 1 1 d . U . . .
H10D H 0.694141 0.613872 0.725089 0.138 Uiso 1 1 calc R U . . .
H10E H 0.752685 0.611735 0.645967 0.138 Uiso 1 1 calc R U . . .
H10F H 0.795441 0.545542 0.707015 0.138 Uiso 1 1 calc R U . . .
C11 C 0.6899(9) 0.4834(5) 0.5930(5) 0.108(3) Uani 1 1 d . U . . .
H11D H 0.753802 0.446455 0.620307 0.162 Uiso 1 1 calc R U . . .
H11E H 0.740705 0.518752 0.563892 0.162 Uiso 1 1 calc R U . . .
H11F H 0.621121 0.455078 0.559071 0.162 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
Zr1 O2' 1.910(2) . ?
Zr1 O1 2.091(2) . ?
Zr1 O1' 2.098(2) . ?
Zr1 O2 1.913(2) . ?
Zr1 N1 2.499(3) . ?
Zr1 N1' 2.489(3) . ?
F2 C1 1.326(4) . ?
O2' C9' 1.409(4) . ?
O1 C2 1.293(4) . ?
O1' C2' 1.292(4) . ?
F3' C1' 1.325(5) . ?
F1 C1 1.342(5) . ?
F3 C1 1.347(5) . ?
O2 C9 1.405(5) . ?
F1' C1' 1.340(5) . ?
F2' C1' 1.328(5) . ?
N1 C5 1.506(4) . ?
N1 C4 1.287(4) . ?
N1' C5' 1.510(4) . ?
N1' C4' 1.291(4) . ?
C5' C6' 1.529(5) . ?
C5' C8' 1.532(5) . ?
C5' C7' 1.534(5) . ?
C5 C6 1.523(5) . ?
C5 C8 1.529(5) . ?
C5 C7 1.531(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.452(5) . ?
C6' H6'A 0.9800 . ?
C6' H6'B 0.9800 . ?
C6' H6'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C2' C3' 1.341(5) . ?
C2' C1' 1.511(5) . ?
C2 C3 1.347(5) . ?
C2 C1 1.505(5) . ?
C4' H4' 0.9500 . ?
C4' C3' 1.446(5) . ?
C9' C12' 1.508(5) . ?
C9' C10' 1.529(6) . ?
C9' C11' 1.508(6) . ?
C3 H3 0.9500 . ?
C3' H3' 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12' H12A 0.9800 . ?
C12' H12B 0.9800 . ?
C12' H12C 0.9800 . ?
C10' H10A 0.9800 . ?
C10' H10B 0.9800 . ?
C10' H10C 0.9800 . ?
C11' H11A 0.9800 . ?
C11' H11B 0.9800 . ?
C11' H11C 0.9800 . ?
C12 H12D 0.9800 . ?
C12 H12E 0.9800 . ?
C12 H12F 0.9800 . ?
C12 C9 1.464(7) . ?
C9 C10 1.385(8) . ?
C9 C11 1.715(10) . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 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
O2' Zr1 O1 92.77(10) . . ?
O2' Zr1 O1' 94.79(10) . . ?
O2' Zr1 O2 101.43(11) . . ?
O2' Zr1 N1 170.60(10) . . ?
O2' Zr1 N1' 84.69(10) . . ?
O1 Zr1 O1' 166.68(10) . . ?
O1 Zr1 N1 79.02(9) . . ?
O1 Zr1 N1' 90.80(9) . . ?
O1' Zr1 N1 92.43(9) . . ?
O1' Zr1 N1' 79.03(9) . . ?
O2 Zr1 O1 96.37(11) . . ?
O2 Zr1 O1' 92.85(11) . . ?
O2 Zr1 N1 84.18(10) . . ?
O2 Zr1 N1' 170.29(10) . . ?
N1' Zr1 N1 90.81(9) . . ?
C9' O2' Zr1 170.6(2) . . ?
C2 O1 Zr1 131.4(2) . . ?
C2' O1' Zr1 128.4(2) . . ?
C9 O2 Zr1 168.6(3) . . ?
C5 N1 Zr1 123.6(2) . . ?
C4 N1 Zr1 119.6(2) . . ?
C4 N1 C5 115.8(3) . . ?
C5' N1' Zr1 124.5(2) . . ?
C4' N1' Zr1 117.9(2) . . ?
C4' N1' C5' 116.2(3) . . ?
N1' C5' C6' 108.6(3) . . ?
N1' C5' C8' 107.3(3) . . ?
N1' C5' C7' 114.4(3) . . ?
C6' C5' C8' 110.0(3) . . ?
C6' C5' C7' 107.7(3) . . ?
C8' C5' C7' 108.8(3) . . ?
N1 C5 C6 108.0(3) . . ?
N1 C5 C8 107.9(3) . . ?
N1 C5 C7 114.9(3) . . ?
C6 C5 C8 109.7(3) . . ?
C6 C5 C7 108.8(3) . . ?
C8 C5 C7 107.4(3) . . ?
N1 C4 H4 116.2 . . ?
N1 C4 C3 127.6(3) . . ?
C3 C4 H4 116.2 . . ?
C5' C6' H6'A 109.5 . . ?
C5' C6' H6'B 109.5 . . ?
C5' C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
C5' C8' H8'A 109.5 . . ?
C5' C8' H8'B 109.5 . . ?
C5' C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
O1' C2' C3' 126.9(3) . . ?
O1' C2' C1' 113.2(3) . . ?
C3' C2' C1' 119.8(3) . . ?
O1 C2 C3 126.6(3) . . ?
O1 C2 C1 112.6(3) . . ?
C3 C2 C1 120.8(3) . . ?
N1' C4' H4' 115.9 . . ?
N1' C4' C3' 128.1(3) . . ?
C3' C4' H4' 115.9 . . ?
O2' C9' C12' 108.5(3) . . ?
O2' C9' C10' 106.9(3) . . ?
O2' C9' C11' 108.9(3) . . ?
C12' C9' C10' 110.2(4) . . ?
C12' C9' C11' 110.9(4) . . ?
C11' C9' C10' 111.3(4) . . ?
C4 C3 H3 117.2 . . ?
C2 C3 C4 125.6(3) . . ?
C2 C3 H3 117.2 . . ?
C2' C3' C4' 125.0(3) . . ?
C2' C3' H3' 117.5 . . ?
C4' C3' H3' 117.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
F2 C1 F1 106.5(3) . . ?
F2 C1 F3 107.0(3) . . ?
F2 C1 C2 114.5(3) . . ?
F1 C1 F3 106.9(3) . . ?
F1 C1 C2 111.0(3) . . ?
F3 C1 C2 110.6(3) . . ?
F3' C1' F1' 106.1(3) . . ?
F3' C1' F2' 106.5(3) . . ?
F3' C1' C2' 114.8(3) . . ?
F1' C1' C2' 111.0(3) . . ?
F2' C1' F1' 106.7(4) . . ?
F2' C1' C2' 111.3(3) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5' C7' H7'A 109.5 . . ?
C5' C7' H7'B 109.5 . . ?
C5' C7' H7'C 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9' C12' H12A 109.5 . . ?
C9' C12' H12B 109.5 . . ?
C9' C12' H12C 109.5 . . ?
H12A C12' H12B 109.5 . . ?
H12A C12' H12C 109.5 . . ?
H12B C12' H12C 109.5 . . ?
C9' C10' H10A 109.5 . . ?
C9' C10' H10B 109.5 . . ?
C9' C10' H10C 109.5 . . ?
H10A C10' H10B 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C9' C11' H11A 109.5 . . ?
C9' C11' H11B 109.5 . . ?
C9' C11' H11C 109.5 . . ?
H11A C11' H11B 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
H12D C12 H12E 109.5 . . ?
H12D C12 H12F 109.5 . . ?
H12E C12 H12F 109.5 . . ?
C9 C12 H12D 109.5 . . ?
C9 C12 H12E 109.5 . . ?
C9 C12 H12F 109.5 . . ?
O2 C9 C12 111.9(4) . . ?
O2 C9 C11 101.3(5) . . ?
C12 C9 C11 105.5(5) . . ?
C10 C9 O2 115.4(5) . . ?
C10 C9 C12 121.0(5) . . ?
C10 C9 C11 97.7(6) . . ?
C9 C10 H10D 109.5 . . ?
C9 C10 H10E 109.5 . . ?
C9 C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C9 C11 H11D 109.5 . . ?
C9 C11 H11E 109.5 . . ?
C9 C11 H11F 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 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
Zr1 O1 C2 C3 -29.7(5) . . . . ?
Zr1 O1 C2 C1 152.8(3) . . . . ?
Zr1 O1' C2' C3' -33.7(5) . . . . ?
Zr1 O1' C2' C1' 148.9(3) . . . . ?
Zr1 O2 C9 C12 67(2) . . . . ?
Zr1 O2 C9 C10 -149.0(14) . . . . ?
Zr1 O2 C9 C11 -44.7(18) . . . . ?
Zr1 N1 C5 C6 61.5(3) . . . . ?
Zr1 N1 C5 C8 -57.1(3) . . . . ?
Zr1 N1 C5 C7 -176.8(2) . . . . ?
Zr1 N1 C4 C3 12.3(5) . . . . ?
Zr1 N1' C5' C6' -53.8(3) . . . . ?
Zr1 N1' C5' C8' 65.1(3) . . . . ?
Zr1 N1' C5' C7' -174.1(2) . . . . ?
Zr1 N1' C4' C3' 13.7(5) . . . . ?
O1 C2 C3 C4 -2.1(6) . . . . ?
O1 C2 C1 F2 177.5(3) . . . . ?
O1 C2 C1 F1 56.9(4) . . . . ?
O1 C2 C1 F3 -61.5(4) . . . . ?
O1' C2' C3' C4' -3.6(6) . . . . ?
O1' C2' C1' F3' 177.9(3) . . . . ?
O1' C2' C1' F1' -61.8(4) . . . . ?
O1' C2' C1' F2' 56.9(5) . . . . ?
N1 C4 C3 C2 7.5(6) . . . . ?
N1' C4' C3' C2' 10.3(6) . . . . ?
C5' N1' C4' C3' -179.0(3) . . . . ?
C5 N1 C4 C3 -178.8(3) . . . . ?
C4 N1 C5 C6 -107.0(3) . . . . ?
C4 N1 C5 C8 134.5(3) . . . . ?
C4 N1 C5 C7 14.7(4) . . . . ?
C4' N1' C5' C6' 139.8(3) . . . . ?
C4' N1' C5' C8' -101.3(3) . . . . ?
C4' N1' C5' C7' 19.5(4) . . . . ?
C3 C2 C1 F2 -0.2(6) . . . . ?
C3 C2 C1 F1 -120.8(4) . . . . ?
C3 C2 C1 F3 120.8(4) . . . . ?
C3' C2' C1' F3' 0.3(5) . . . . ?
C3' C2' C1' F1' 120.6(4) . . . . ?
C3' C2' C1' F2' -120.7(4) . . . . ?
C1 C2 C3 C4 175.3(4) . . . . ?
C1' C2' C3' C4' 173.6(3) . . . . ?

_olex2_exptl_crystal_mounting_method N/A
_olex2_submission_original_sample_id Zr-1
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT230_mo_fauzi_bf01_2     
;
PROBLEM: Hirshfeld Test Diff for    C9       --C10      .        9.8 s.u.  
RESPONSE: This may be due to a disordered of the tert-butoxide ligand, likely 
caused by dynamic self-rotation of the alkoxide group, a well-known phenomenon 
in metal alkoxides
;
# end Validation Reply Form
