# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo43b
_database_code_depnum_ccdc_archive 'CCDC 2355664'
loop_
_audit_author_name
_audit_author_address
'Magali Allain'
;UNIV Angers, UMR CNRS
France
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-22 downloaded from the CCDC.
;

_audit_creation_date             2022-10-10T15:40:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C11 H8 Cl F2 N O10 Tb'
_chemical_formula_sum            'C11 H8 Cl F2 N O10 Tb'
_chemical_formula_weight         546.55

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.1017(3)
_cell_length_b                   10.7630(6)
_cell_length_c                   14.8712(8)
_cell_angle_alpha                95.724(4)
_cell_angle_beta                 99.786(5)
_cell_angle_gamma                90.157(5)
_cell_volume                     800.52(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200.00(10)
_cell_measurement_reflns_used    4057
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      71.815

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    2.267
_exptl_crystal_F_000             522

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    24.02
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.41.118a (Rigaku Oxford Diffraction, 2021)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.42749
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 5.199
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_number            6434
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_max         71.888
_diffrn_reflns_theta_full        71
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.977
_reflns_Friedel_coverage         0
_reflns_number_total             3081
_reflns_number_gt                2858
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.118a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0790P)²+0.0433P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3081
_refine_ls_number_parameters     266
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1234
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.184

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.1419(13) 0.6052(6) 0.0542(4) 0.0251(12) Uani 1 1 d . . . . .
C2 C -0.0597(12) 0.5265(6) 0.0913(4) 0.0230(12) Uani 1 1 d . . . . .
C3 C -0.1929(12) 0.4259(6) 0.0332(4) 0.0242(12) Uani 1 1 d D . . . .
C4 C -0.384(11) 0.342(5) 0.071(4) 0.047(19) Uani 0.5 1 d D U P A 2
C5 C 0.6595(14) 0.6266(6) 0.3523(4) 0.0264(13) Uani 1 1 d . . . . .
C6 C 0.5767(13) 0.5598(6) 0.4277(4) 0.0258(12) Uani 1 1 d . . . . .
C7 C 0.3729(13) 0.4726(6) 0.4112(4) 0.0260(13) Uani 1 1 d . . . . .
C8 C 0.7071(12) 0.5851(6) 0.5178(4) 0.0227(12) Uani 1 1 d . . . . .
C9 C 0.1488(13) 0.9077(6) 0.4556(5) 0.0254(13) Uani 1 1 d . . . . .
C10 C 0.2256(13) 0.9416(6) 0.5504(4) 0.0247(12) Uani 1 1 d D . . . .
C11 C 0.0954(12) 1.0343(6) 0.5969(4) 0.0230(12) Uani 1 1 d . . . . .
C12 C 0.466(7) 0.886(5) 0.605(3) 0.036(10) Uani 0.5 1 d D U P B 4
N1 N -0.537(3) 0.2938(14) 0.0961(10) 0.043(3) Uani 0.5 1 d . . P A 2
N2 N 0.618(4) 0.8392(17) 0.6387(13) 0.056(5) Uani 0.5 1 d . . P B 4
O1 O 0.2508(9) 0.6948(4) 0.1095(3) 0.0262(9) Uani 1 1 d . . . . .
O2 O -0.0941(10) 0.5587(4) 0.1713(3) 0.0294(10) Uani 1 1 d . . . . .
O3 O 0.4827(9) 0.6605(4) 0.2904(3) 0.0277(9) Uani 1 1 d . . . . .
O4 O 0.9028(9) 0.6454(5) 0.3570(3) 0.0305(10) Uani 1 1 d . . . . .
O5 O 0.2754(9) 0.8352(5) 0.4087(3) 0.0277(10) Uani 1 1 d . . . . .
O6 O 0.1601(9) 1.0768(4) 0.6802(3) 0.0268(9) Uani 1 1 d . . . . .
O7 O -0.2508(9) 0.8087(5) 0.1340(3) 0.0292(9) Uani 1 1 d . . . . .
H7A H -0.251462 0.861077 0.094554 0.044 Uiso 1 1 d R U . . .
H7B H -0.408898 0.778398 0.123861 0.044 Uiso 1 1 d R U . . .
O8 O 0.3096(9) 0.9306(4) 0.2205(3) 0.0290(10) Uani 1 1 d . . . . .
H8A H 0.457319 0.941301 0.257336 0.043 Uiso 1 1 d R U . . .
H8B H 0.224687 0.997163 0.230963 0.043 Uiso 1 1 d R U . . .
O9 O -0.227(3) 1.0108(12) 0.0446(10) 0.124(5) Uani 1 1 d . . . . .
H9A H -0.115923 1.058815 0.027802 0.187 Uiso 1 1 d R U . . .
H9B H -0.363719 1.055019 0.047043 0.187 Uiso 1 1 d R U . . .
O10 O 0.090(3) 1.1684(10) 0.1831(8) 0.102(3) Uani 1 1 d . . . . .
H10A H -0.033167 1.196495 0.210999 0.153 Uiso 1 1 d R U . . .
H10B H 0.214333 1.223335 0.197857 0.153 Uiso 1 1 d R U . . .
F1 F 0.9078(8) 0.6688(4) 0.5402(3) 0.0329(8) Uani 1 1 d . . . . .
F2 F 0.2489(8) 0.4381(4) 0.3258(3) 0.0336(9) Uani 1 1 d . . . . .
Cl1 Cl -0.424(3) 0.3443(9) 0.0729(6) 0.032(2) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.4918(19) 0.8622(13) 0.6080(8) 0.036(2) Uani 0.5 1 d . . P B 3
Tb1 Tb 0.08105(6) 0.75158(3) 0.25326(2) 0.02241(16) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.264(8) . ?
C1 C3 1.378(9) 2_565 ?
C1 C2 1.536(9) . ?
C2 O2 1.247(8) . ?
C2 C3 1.410(9) . ?
C3 C4 1.53(2) . ?
C3 Cl1 1.685(11) . ?
C4 N1 1.08(3) . ?
C5 O4 1.246(8) . ?
C5 O3 1.257(8) . ?
C5 C6 1.507(9) . ?
C6 C7 1.373(10) . ?
C6 C8 1.391(9) . ?
C7 F2 1.334(8) . ?
C7 C8 1.395(9) 2_666 ?
C8 F1 1.339(8) . ?
C9 O5 1.249(8) . ?
C9 C10 1.408(9) . ?
C9 C11 1.524(9) 2_576 ?
C10 C11 1.392(9) . ?
C10 C12 1.51(2) . ?
C10 Cl2 1.751(12) . ?
C11 O6 1.265(8) . ?
C12 N2 1.01(3) . ?
O1 Tb1 2.463(4) . ?
O2 Tb1 2.389(5) . ?
O3 Tb1 2.280(5) . ?
O4 Tb1 2.310(5) 1_655 ?
O5 Tb1 2.437(4) . ?
O6 Tb1 2.443(4) 2_576 ?
O7 Tb1 2.365(5) . ?
O7 H7A 0.8528 . ?
O7 H7B 0.8529 . ?
O8 Tb1 2.382(5) . ?
O8 H8A 0.8532 . ?
O8 H8B 0.8531 . ?
O9 H9A 0.85 . ?
O9 H9B 0.85 . ?
O10 H10A 0.8517 . ?
O10 H10B 0.8502 . ?

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 C1 C3 125.3(6) . 2_565 ?
O1 C1 C2 115.1(5) . . ?
C3 C1 C2 119.6(6) 2_565 . ?
O2 C2 C3 125.2(6) . . ?
O2 C2 C1 116.3(6) . . ?
C3 C2 C1 118.5(6) . . ?
C1 C3 C2 121.9(6) 2_565 . ?
C1 C3 C4 119(2) 2_565 . ?
C2 C3 C4 119(2) . . ?
C1 C3 Cl1 120.0(6) 2_565 . ?
C2 C3 Cl1 118.1(6) . . ?
N1 C4 C3 172(6) . . ?
O4 C5 O3 124.6(6) . . ?
O4 C5 C6 116.5(6) . . ?
O3 C5 C6 118.9(6) . . ?
C7 C6 C8 117.3(6) . . ?
C7 C6 C5 122.2(6) . . ?
C8 C6 C5 120.5(6) . . ?
F2 C7 C6 120.8(6) . . ?
F2 C7 C8 117.8(6) . 2_666 ?
C6 C7 C8 121.4(6) . 2_666 ?
F1 C8 C6 121.4(6) . . ?
F1 C8 C7 117.3(6) . 2_666 ?
C6 C8 C7 121.2(6) . 2_666 ?
O5 C9 C10 124.2(6) . . ?
O5 C9 C11 115.8(6) . 2_576 ?
C10 C9 C11 119.9(6) . 2_576 ?
C11 C10 C9 121.6(6) . . ?
C11 C10 C12 117(2) . . ?
C9 C10 C12 121(2) . . ?
C11 C10 Cl2 121.0(7) . . ?
C9 C10 Cl2 117.4(6) . . ?
O6 C11 C10 126.2(6) . . ?
O6 C11 C9 115.4(5) . 2_576 ?
C10 C11 C9 118.3(6) . 2_576 ?
N2 C12 C10 173(5) . . ?
C1 O1 Tb1 119.4(4) . . ?
C2 O2 Tb1 122.1(4) . . ?
C5 O3 Tb1 147.7(4) . . ?
C5 O4 Tb1 123.4(4) . 1_655 ?
C9 O5 Tb1 121.0(4) . . ?
C11 O6 Tb1 121.1(4) . 2_576 ?
Tb1 O7 H7A 132.5 . . ?
Tb1 O7 H7B 123 . . ?
H7A O7 H7B 104.5 . . ?
Tb1 O8 H8A 109.7 . . ?
Tb1 O8 H8B 111.3 . . ?
H8A O8 H8B 104.3 . . ?
H9A O9 H9B 104.5 . . ?
H10A O10 H10B 104.4 . . ?
O3 Tb1 O4 91.37(17) . 1_455 ?
O3 Tb1 O7 146.39(15) . . ?
O4 Tb1 O7 111.81(18) 1_455 . ?
O3 Tb1 O8 88.61(17) . . ?
O4 Tb1 O8 149.42(16) 1_455 . ?
O7 Tb1 O8 83.23(17) . . ?
O3 Tb1 O2 89.56(17) . . ?
O4 Tb1 O2 73.99(16) 1_455 . ?
O7 Tb1 O2 74.84(17) . . ?
O8 Tb1 O2 136.58(16) . . ?
O3 Tb1 O5 72.15(15) . . ?
O4 Tb1 O5 70.67(17) 1_455 . ?
O7 Tb1 O5 137.38(16) . . ?
O8 Tb1 O5 80.29(16) . . ?
O2 Tb1 O5 139.40(17) . . ?
O3 Tb1 O6 136.40(16) . 2_576 ?
O4 Tb1 O6 81.46(16) 1_455 2_576 ?
O7 Tb1 O6 73.33(15) . 2_576 ?
O8 Tb1 O6 77.64(16) . 2_576 ?
O2 Tb1 O6 128.32(16) . 2_576 ?
O5 Tb1 O6 64.86(15) . 2_576 ?
O3 Tb1 O1 72.53(15) . . ?
O4 Tb1 O1 136.01(16) 1_455 . ?
O7 Tb1 O1 73.91(15) . . ?
O8 Tb1 O1 72.67(15) . . ?
O2 Tb1 O1 65.47(15) . . ?
O5 Tb1 O1 135.51(15) . . ?
O6 Tb1 O1 137.75(16) 2_576 . ?

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
O1 C1 C2 O2 -0.1(8) . . . . ?
C3 C1 C2 O2 179.1(6) 2_565 . . . ?
O1 C1 C2 C3 179.0(6) . . . . ?
C3 C1 C2 C3 -1.7(10) 2_565 . . . ?
O2 C2 C3 C1 -179.2(6) . . . 2_565 ?
C1 C2 C3 C1 1.8(10) . . . 2_565 ?
O2 C2 C3 C4 -4(3) . . . . ?
C1 C2 C3 C4 177(3) . . . . ?
O2 C2 C3 Cl1 1.8(11) . . . . ?
C1 C2 C3 Cl1 -177.3(7) . . . . ?
O4 C5 C6 C7 -141.4(6) . . . . ?
O3 C5 C6 C7 39.5(9) . . . . ?
O4 C5 C6 C8 38.6(8) . . . . ?
O3 C5 C6 C8 -140.6(6) . . . . ?
C8 C6 C7 F2 -176.0(5) . . . . ?
C5 C6 C7 F2 3.9(9) . . . . ?
C8 C6 C7 C8 2.4(10) . . . 2_666 ?
C5 C6 C7 C8 -177.7(6) . . . 2_666 ?
C7 C6 C8 F1 -179.9(5) . . . . ?
C5 C6 C8 F1 0.2(9) . . . . ?
C7 C6 C8 C7 -2.3(10) . . . 2_666 ?
C5 C6 C8 C7 177.7(5) . . . 2_666 ?
O5 C9 C10 C11 172.0(6) . . . . ?
C11 C9 C10 C11 -4.8(11) 2_576 . . . ?
O5 C9 C10 C12 -3(3) . . . . ?
C11 C9 C10 C12 -180(2) 2_576 . . . ?
O5 C9 C10 Cl2 -8.2(11) . . . . ?
C11 C9 C10 Cl2 175.0(7) 2_576 . . . ?
C9 C10 C11 O6 -175.1(6) . . . . ?
C12 C10 C11 O6 0(2) . . . . ?
Cl2 C10 C11 O6 5.1(11) . . . . ?
C9 C10 C11 C9 4.7(11) . . . 2_576 ?
C12 C10 C11 C9 -180(2) . . . 2_576 ?
Cl2 C10 C11 C9 -175.1(7) . . . 2_576 ?
C3 C1 O1 Tb1 171.0(5) 2_565 . . . ?
C2 C1 O1 Tb1 -9.8(7) . . . . ?
C3 C2 O2 Tb1 -168.5(5) . . . . ?
C1 C2 O2 Tb1 10.6(8) . . . . ?
O4 C5 O3 Tb1 -134.6(7) . . . . ?
C6 C5 O3 Tb1 44.5(11) . . . . ?
O3 C5 O4 Tb1 1.3(9) . . . 1_655 ?
C6 C5 O4 Tb1 -177.8(4) . . . 1_655 ?
C10 C9 O5 Tb1 167.9(5) . . . . ?
C11 C9 O5 Tb1 -15.2(8) 2_576 . . . ?
C10 C11 O6 Tb1 176.5(5) . . . 2_576 ?
C9 C11 O6 Tb1 -3.4(7) 2_576 . . 2_576 ?



# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
