# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
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data_20
_database_code_depnum_ccdc_archive 'CCDC 2168379'
loop_
_audit_author_name
_audit_author_address
'Hen-Rui Wen'
;School of Chemistry and Chemical Engineering, Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            '[TbCd2 (C22H28O4N2)2 (H2O)6] (ClO4)32H2O'
_chemical_name_systematic        '[TbCd2 (C22H28O4N2)2 (H2O)6] (ClO4)32H2O'
_chemical_formula_moiety         'C44 H68 Cd2 N4 O14 Tb, 3(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C44 H72 Cd2 Cl3 N4 O28 Tb'
_chemical_formula_weight         1595.12
_chemical_absolute_configuration R
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 '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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   16.9637(6)
_cell_length_b                   19.1882(7)
_cell_length_c                   18.3579(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5975.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5314
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9990
_cell_measurement_theta_min      3.6590
_shelx_estimated_absorpt_T_max   0.772
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9486
_diffrn_reflns_point_group_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         3.393
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    0.885
_reflns_Friedel_fraction_max     0.814
_reflns_number_gt                5460
_reflns_number_total             6150
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.561
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Flack x determined using 2075 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6150
_refine_ls_number_restraints     155
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0494
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0543P)²+27.8682P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H2WB-H4WA
 2.3 with sigma of 0.02
 H2WB-H4WB
 2.3 with sigma of 0.02
 O2W-H2WA
 0.85 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O2W) \\sim
Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
5.a Free rotating group:
 O4W(H4WA,H4WB)
5.b Rotating group:
 O1W(H1WA,H1WB), O3W(H3WA,H3WB), O2W(H2WA,H2WB)
5.c Ternary CH refined with riding coordinates:
 C9(H9), C14(H14), N1(H1), N2(H2)
5.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C15(H15A,H15B)
5.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19)
5.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 0.5387(6) 0.3947(5) 0.1519(6) 0.067(3) Uani 1 1 d . U . . .
H1A H 0.5693 0.3736 0.1138 0.101 Uiso 1 1 calc GR . . . .
H1B H 0.5040 0.3606 0.1726 0.101 Uiso 1 1 calc GR . . . .
H1C H 0.5733 0.4123 0.1890 0.101 Uiso 1 1 calc GR . . . .
C2 C 0.5318(4) 0.5098(4) 0.1028(4) 0.0390(18) Uani 1 1 d . U . . .
C3 C 0.6133(5) 0.5200(5) 0.1126(5) 0.051(2) Uani 1 1 d . U . . .
H3 H 0.6447 0.4846 0.1315 0.062 Uiso 1 1 calc R . . . .
C4 C 0.6467(5) 0.5848(5) 0.0933(5) 0.056(2) Uani 1 1 d . U . . .
H4 H 0.7003 0.5925 0.1006 0.067 Uiso 1 1 calc R . . . .
C5 C 0.6013(4) 0.6360(5) 0.0642(4) 0.045(2) Uani 1 1 d . U . . .
H5 H 0.6244 0.6782 0.0514 0.054 Uiso 1 1 calc R . . . .
C6 C 0.5203(5) 0.6264(4) 0.0530(4) 0.0369(18) Uani 1 1 d . U . . .
C7 C 0.4847(5) 0.5640(4) 0.0725(4) 0.0377(18) Uani 1 1 d . U . . .
C8 C 0.4708(4) 0.6848(4) 0.0214(4) 0.0398(19) Uani 1 1 d . U . . .
H8A H 0.5051 0.7195 -0.0003 0.048 Uiso 1 1 calc R . . . .
H8B H 0.4371 0.6663 -0.0167 0.048 Uiso 1 1 calc R . . . .
C9 C 0.3710(4) 0.7758(4) 0.0508(4) 0.0340(17) Uani 1 1 d . U . . .
H9 H 0.3411 0.7588 0.0087 0.041 Uiso 1 1 calc R . . . .
C10 C 0.4219(6) 0.8366(4) 0.0267(5) 0.051(2) Uani 1 1 d . U . . .
H10A H 0.4537 0.8222 -0.0146 0.061 Uiso 1 1 calc R . . . .
H10B H 0.4574 0.8491 0.0659 0.061 Uiso 1 1 calc R . . . .
C11 C 0.3737(6) 0.9010(4) 0.0052(6) 0.067(3) Uani 1 1 d . U . . .
H11A H 0.3407 0.8904 -0.0365 0.080 Uiso 1 1 calc R . . . .
H11B H 0.4088 0.9389 -0.0080 0.080 Uiso 1 1 calc R . . . .
C12 C 0.3218(6) 0.9229(4) 0.0705(5) 0.059(3) Uani 1 1 d . U . . .
H12A H 0.3549 0.9348 0.1117 0.071 Uiso 1 1 calc R . . . .
H12B H 0.2909 0.9636 0.0576 0.071 Uiso 1 1 calc R . . . .
C13 C 0.2676(5) 0.8634(4) 0.0907(5) 0.052(2) Uani 1 1 d . U . . .
H13A H 0.2330 0.8535 0.0500 0.063 Uiso 1 1 calc R . . . .
H13B H 0.2350 0.8775 0.1315 0.063 Uiso 1 1 calc R . . . .
C14 C 0.3125(5) 0.7965(3) 0.1113(4) 0.0371(17) Uani 1 1 d . U . . .
H14 H 0.3439 0.8073 0.1547 0.044 Uiso 1 1 calc R . . . .
C15 C 0.1896(5) 0.7270(4) 0.0841(4) 0.0419(18) Uani 1 1 d . U . . .
H15A H 0.2061 0.7259 0.0335 0.050 Uiso 1 1 calc R . . . .
H15B H 0.1544 0.7664 0.0901 0.050 Uiso 1 1 calc R . . . .
C16 C 0.1451(5) 0.6610(4) 0.1010(4) 0.0406(19) Uani 1 1 d . U . . .
C17 C 0.0708(4) 0.6629(4) 0.1344(5) 0.049(2) Uani 1 1 d . U . . .
H17 H 0.0490 0.7054 0.1480 0.059 Uiso 1 1 calc R . . . .
C18 C 0.0305(5) 0.6028(5) 0.1472(5) 0.058(3) Uani 1 1 d . U . . .
H18 H -0.0188 0.6046 0.1693 0.070 Uiso 1 1 calc R . . . .
C19 C 0.0627(5) 0.5376(4) 0.1271(5) 0.051(2) Uani 1 1 d . U . . .
H19 H 0.0349 0.4965 0.1350 0.061 Uiso 1 1 calc R . . . .
C20 C 0.1369(4) 0.5366(4) 0.0952(4) 0.0380(18) Uani 1 1 d . U . . .
C21 C 0.1779(4) 0.5978(4) 0.0834(4) 0.0316(16) Uani 1 1 d . U . . .
C22 C 0.1397(6) 0.4118(4) 0.0931(6) 0.061(3) Uani 1 1 d . U . . .
H22A H 0.1276 0.4101 0.1442 0.091 Uiso 1 1 calc GR . . . .
H22B H 0.1745 0.3741 0.0810 0.091 Uiso 1 1 calc GR . . . .
H22C H 0.0919 0.4076 0.0655 0.091 Uiso 1 1 calc GR . . . .
Cd2 Cd 0.34092(3) 0.63894(3) 0.13478(3) 0.03284(11) Uani 1 1 d . U . . .
N1 N 0.4209(3) 0.7185(3) 0.0787(3) 0.0320(14) Uani 1 1 d . U . . .
H1 H 0.4562 0.7380 0.1156 0.038 Uiso 1 1 calc R . . . .
N2 N 0.2603(3) 0.7376(3) 0.1308(3) 0.0367(14) Uani 1 1 d . U . . .
H2 H 0.2414 0.7460 0.1805 0.044 Uiso 1 1 calc R . . . .
O1 O 0.4933(3) 0.4508(3) 0.1224(4) 0.0466(15) Uani 1 1 d . U . . .
O1W O 0.3379(4) 0.4279(3) 0.1022(3) 0.0495(15) Uani 1 1 d . U . . .
H1WA H 0.2956 0.4077 0.1193 0.074 Uiso 1 1 d GR . . . .
H1WB H 0.3541 0.4532 0.1387 0.074 Uiso 1 1 d GR . . . .
O2 O 0.4057(3) 0.5543(2) 0.0652(3) 0.0372(13) Uani 1 1 d . U . . .
O3 O 0.2515(3) 0.5948(2) 0.0531(3) 0.0303(11) Uani 1 1 d . U . . .
O3W O 0.4120(5) 0.6584(5) 0.2439(4) 0.093(3) Uani 1 1 d . U . . .
H3WA H 0.3981 0.6282 0.2772 0.140 Uiso 1 1 d GR . . . .
H3WB H 0.3991 0.6984 0.2632 0.140 Uiso 1 1 d GR . . . .
O4 O 0.1776(3) 0.4775(3) 0.0762(3) 0.0433(14) Uani 1 1 d . U . . .
Tb1 Tb 0.30567(3) 0.5000 0.0000 0.03034(10) Uani 1 2 d S TU P . .
Cl1 Cl 0.1832(2) 0.75514(13) 0.32582(13) 0.0742(8) Uani 1 1 d . U . . .
O5 O 0.1743(9) 0.8016(6) 0.2708(6) 0.144(4) Uani 1 1 d . U . A 1
O6 O 0.2084(9) 0.7859(5) 0.3895(5) 0.135(4) Uani 1 1 d . U . B 3
O7 O 0.1136(11) 0.7222(9) 0.3412(10) 0.216(5) Uani 1 1 d . U . . .
O8 O 0.2273(11) 0.7019(7) 0.2988(8) 0.192(5) Uani 1 1 d . U . C 3
Cl2 Cl 0.5000 0.84407(18) 0.2500 0.0632(10) Uani 1 2 d S TU P . .
O9 O 0.5313(6) 0.8018(5) 0.1937(4) 0.099(3) Uani 1 1 d . U . . .
O10 O 0.5588(6) 0.8868(4) 0.2789(5) 0.098(3) Uani 1 1 d . U . . .
O4W O 0.1716(7) 0.5566(7) 0.2829(7) 0.180(6) Uani 1 1 d . U . D 1
H4WA H 0.1429 0.5210 0.2753 0.270 Uiso 1 1 d DG . . D 1
H4WB H 0.1410 0.5910 0.2759 0.270 Uiso 1 1 d DG . . D 1
O2W O 0.3084(5) 0.5491(4) 0.2095(4) 0.099(3) Uani 1 1 d D U . . .
H2WA H 0.2898 0.5094 0.1852 0.149 Uiso 1 1 d DGR . . . .
H2WB H 0.2648 0.5588 0.2391 0.149 Uiso 1 1 d DGR . . . .


_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 1.430(11) . ?
C2 C3 1.408(11) . ?
C2 C7 1.426(10) . ?
C2 O1 1.357(9) . ?
C3 C4 1.410(13) . ?
C4 C5 1.357(12) . ?
C5 C6 1.403(11) . ?
C6 C7 1.387(10) . ?
C6 C8 1.515(10) . ?
C7 O2 1.360(9) . ?
C8 N1 1.497(9) . ?
C9 C10 1.518(11) . ?
C9 C14 1.541(10) . ?
C9 N1 1.478(9) . ?
C10 C11 1.533(11) . ?
C11 C12 1.545(14) . ?
C12 C13 1.512(12) . ?
C13 C14 1.540(11) . ?
C14 N2 1.479(9) . ?
C15 C16 1.507(11) . ?
C15 N2 1.489(10) . ?
C16 C17 1.402(11) . ?
C16 C21 1.372(10) . ?
C17 C18 1.362(12) . ?
C18 C19 1.414(13) . ?
C19 C20 1.389(11) . ?
C20 C21 1.382(10) . ?
C20 O4 1.371(9) . ?
C21 O3 1.369(8) . ?
C22 O4 1.449(9) . ?
Cd2 N1 2.288(6) . ?
Cd2 N2 2.336(6) . ?
Cd2 O2 2.340(5) . ?
Cd2 O3 2.294(5) . ?
Cd2 O3W 2.368(7) . ?
Cd2 Tb1 3.6862(5) . ?
Cd2 O2W 2.271(8) . ?
O1W Tb1 2.395(6) . ?
O2 Tb1 2.323(5) . ?
O3 Tb1 2.260(5) . ?
O4 Tb1 2.621(5) . ?
Tb1 Cd2 3.6862(5) 3_565 ?
Tb1 O1W 2.395(6) 3_565 ?
Tb1 O2 2.323(5) 3_565 ?
Tb1 O3 2.260(5) 3_565 ?
Tb1 O4 2.621(5) 3_565 ?
Cl1 O5 1.355(11) . ?
Cl1 O6 1.377(10) . ?
Cl1 O7 1.369(18) . ?
Cl1 O8 1.359(15) . ?
Cl2 O9 1.418(9) . ?
Cl2 O9 1.418(9) 4_655 ?
Cl2 O10 1.396(9) 4_655 ?
Cl2 O10 1.396(9) . ?

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
C3 C2 C7 119.9(7) . . ?
O1 C2 C3 123.8(7) . . ?
O1 C2 C7 116.3(6) . . ?
C2 C3 C4 119.0(8) . . ?
C5 C4 C3 120.6(7) . . ?
C4 C5 C6 121.3(8) . . ?
C5 C6 C8 120.2(7) . . ?
C7 C6 C5 120.1(7) . . ?
C7 C6 C8 119.7(7) . . ?
C6 C7 C2 119.1(7) . . ?
O2 C7 C2 119.4(6) . . ?
O2 C7 C6 121.5(7) . . ?
N1 C8 C6 111.3(6) . . ?
C10 C9 C14 112.3(6) . . ?
N1 C9 C10 110.3(6) . . ?
N1 C9 C14 108.1(6) . . ?
C9 C10 C11 113.1(7) . . ?
C10 C11 C12 108.9(8) . . ?
C13 C12 C11 109.4(7) . . ?
C12 C13 C14 112.9(7) . . ?
C13 C14 C9 110.9(6) . . ?
N2 C14 C9 111.3(5) . . ?
N2 C14 C13 113.6(6) . . ?
N2 C15 C16 113.5(6) . . ?
C17 C16 C15 121.2(7) . . ?
C21 C16 C15 119.4(7) . . ?
C21 C16 C17 119.4(7) . . ?
C18 C17 C16 120.3(8) . . ?
C17 C18 C19 120.7(8) . . ?
C20 C19 C18 118.2(8) . . ?
C21 C20 C19 120.6(7) . . ?
O4 C20 C19 125.0(7) . . ?
O4 C20 C21 114.3(6) . . ?
C16 C21 C20 120.7(6) . . ?
O3 C21 C16 120.2(6) . . ?
O3 C21 C20 119.1(6) . . ?
N1 Cd2 N2 78.0(2) . . ?
N1 Cd2 O2 86.51(19) . . ?
N1 Cd2 O3 110.12(19) . . ?
N1 Cd2 O3W 88.5(2) . . ?
N1 Cd2 Tb1 106.06(15) . . ?
N2 Cd2 O2 145.1(2) . . ?
N2 Cd2 O3W 101.4(3) . . ?
N2 Cd2 Tb1 118.05(15) . . ?
O2 Cd2 O3W 109.4(3) . . ?
O2 Cd2 Tb1 37.61(12) . . ?
O3 Cd2 N2 83.78(19) . . ?
O3 Cd2 O2 72.41(17) . . ?
O3 Cd2 O3W 161.4(2) . . ?
O3 Cd2 Tb1 35.65(11) . . ?
O3W Cd2 Tb1 139.8(2) . . ?
O2W Cd2 N1 157.3(3) . . ?
O2W Cd2 N2 119.4(3) . . ?
O2W Cd2 O2 85.2(3) . . ?
O2W Cd2 O3 87.4(2) . . ?
O2W Cd2 O3W 74.5(3) . . ?
O2W Cd2 Tb1 79.5(2) . . ?
C8 N1 Cd2 111.3(4) . . ?
C9 N1 C8 113.7(6) . . ?
C9 N1 Cd2 108.2(4) . . ?
C14 N2 C15 116.5(6) . . ?
C14 N2 Cd2 106.0(4) . . ?
C15 N2 Cd2 112.3(4) . . ?
C2 O1 C1 117.9(6) . . ?
C7 O2 Cd2 108.3(4) . . ?
C7 O2 Tb1 146.3(5) . . ?
Tb1 O2 Cd2 104.45(19) . . ?
C21 O3 Cd2 108.8(4) . . ?
C21 O3 Tb1 125.4(4) . . ?
Tb1 O3 Cd2 108.08(19) . . ?
C20 O4 C22 116.3(6) . . ?
C20 O4 Tb1 114.6(4) . . ?
C22 O4 Tb1 128.7(5) . . ?
Cd2 Tb1 Cd2 161.33(2) 3_565 . ?
O1W Tb1 Cd2 94.08(14) . 3_565 ?
O1W Tb1 Cd2 81.66(14) 3_565 3_565 ?
O1W Tb1 Cd2 81.66(14) . . ?
O1W Tb1 Cd2 94.08(14) 3_565 . ?
O1W Tb1 O1W 153.6(3) 3_565 . ?
O1W Tb1 O4 71.06(19) 3_565 3_565 ?
O1W Tb1 O4 134.65(19) 3_565 . ?
O1W Tb1 O4 71.06(19) . . ?
O1W Tb1 O4 134.65(19) . 3_565 ?
O2 Tb1 Cd2 123.49(13) . 3_565 ?
O2 Tb1 Cd2 37.93(12) . . ?
O2 Tb1 Cd2 123.49(13) 3_565 . ?
O2 Tb1 Cd2 37.93(12) 3_565 3_565 ?
O2 Tb1 O1W 88.76(19) . 3_565 ?
O2 Tb1 O1W 71.86(19) . . ?
O2 Tb1 O1W 88.76(19) 3_565 . ?
O2 Tb1 O1W 71.86(19) 3_565 3_565 ?
O2 Tb1 O2 86.2(3) 3_565 . ?
O2 Tb1 O4 143.80(16) 3_565 . ?
O2 Tb1 O4 113.84(18) . . ?
O2 Tb1 O4 113.84(18) 3_565 3_565 ?
O2 Tb1 O4 143.80(16) . 3_565 ?
O3 Tb1 Cd2 159.74(12) 3_565 . ?
O3 Tb1 Cd2 36.27(12) 3_565 3_565 ?
O3 Tb1 Cd2 159.74(12) . 3_565 ?
O3 Tb1 Cd2 36.27(12) . . ?
O3 Tb1 O1W 88.03(18) . 3_565 ?
O3 Tb1 O1W 102.69(18) 3_565 3_565 ?
O3 Tb1 O1W 88.03(18) 3_565 . ?
O3 Tb1 O1W 102.69(18) . . ?
O3 Tb1 O2 73.34(17) 3_565 3_565 ?
O3 Tb1 O2 151.69(16) 3_565 . ?
O3 Tb1 O2 151.69(16) . 3_565 ?
O3 Tb1 O2 73.34(17) . . ?
O3 Tb1 O3 132.0(2) . 3_565 ?
O3 Tb1 O4 64.22(16) 3_565 3_565 ?
O3 Tb1 O4 76.16(16) 3_565 . ?
O3 Tb1 O4 76.16(16) . 3_565 ?
O3 Tb1 O4 64.22(16) . . ?
O4 Tb1 Cd2 111.95(11) 3_565 . ?
O4 Tb1 Cd2 83.99(11) . . ?
O4 Tb1 Cd2 111.95(11) . 3_565 ?
O4 Tb1 Cd2 83.99(11) 3_565 3_565 ?
O4 Tb1 O4 67.9(2) 3_565 . ?
O5 Cl1 O7 111.1(10) . . ?
O7 Cl1 O6 106.9(10) . . ?
O8 Cl1 O6 117.4(9) . . ?
O8 Cl1 O7 101.7(11) . . ?
O9 Cl2 O9 110.2(8) 4_655 . ?
O10 Cl2 O9 109.0(5) . 4_655 ?
O10 Cl2 O9 109.0(5) 4_655 . ?
O10 Cl2 O9 110.2(6) . . ?
O10 Cl2 O9 110.2(6) 4_655 4_655 ?
O10 Cl2 O10 108.1(7) 4_655 . ?


_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_20_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2168380'
loop_
_audit_author_name
_audit_author_address
'Hen-Rui Wen'
;School of Chemistry and Chemical Engineering, Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            '[TbCd2 (C22H28O4N2)2 (H2O)6] (ClO4)32H2O'
_chemical_name_systematic        '[TbCd2 (C22H28O4N2)2 (H2O)6] (ClO4)32H2O'
_chemical_formula_moiety         'C44 H68 Cd2 N4 O14 Tb, 3(Cl O4), 2(H2 O)'
_chemical_formula_sum            'C44 H72 Cd2 Cl3 N4 O28 Tb'
_chemical_formula_weight         1595.12
_chemical_absolute_configuration S
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Tb Tb -0.1723 4.1537 '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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, -z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   16.8994(10)
_cell_length_b                   19.1280(10)
_cell_length_c                   18.3001(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5915.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5314
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      25.493
_cell_measurement_theta_min      3.081
_shelx_estimated_absorpt_T_max   0.785
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_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    1.791
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 The following wavelength and cell were deduced by SADABS from the
 direction cosines etc. They are given here for emergency use only:
 CELL 0.71095   12.774   12.765   18.307   90.006   90.044   97.092
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            33834
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.493
_diffrn_reflns_theta_min         3.081
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4555
_reflns_number_total             5486
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.270
_refine_diff_density_min         -1.722
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.000(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5486
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.094
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0358P)²+119.2086P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1361
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H3WB-H4WB
 2.3 with sigma of 0.02
 H3WB-H4WA
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O3W) \\sim Ueq, Uanis(O4W)
\\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms
of 0.01
Uanis(C22) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
4.a Free rotating group:
 O4W(H4WA,H4WB)
4.b Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
4.c Ternary CH refined with riding coordinates:
 C9(H9), C14(H14), N1(H1), N2(H2)
4.d Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C15(H15A,H15B)
4.e Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C17(H17), C18(H18), C19(H19)
4.f Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
C1 C 0.4622(6) -0.1046(5) 0.1507(6) 0.063(3) Uani 1 1 d . . . . .
H1A H 0.4281 -0.1228 0.1133 0.094 Uiso 1 1 calc GR . . . .
H1B H 0.4309 -0.0875 0.1906 0.094 Uiso 1 1 calc GR . . . .
H1C H 0.4966 -0.1411 0.1677 0.094 Uiso 1 1 calc GR . . . .
C2 C 0.4677(4) 0.0092(4) 0.1027(5) 0.036(2) Uani 1 1 d . . . . .
C3 C 0.3871(5) 0.0201(4) 0.1115(5) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.3551 -0.0152 0.1302 0.056 Uiso 1 1 calc R . . . .
C4 C 0.3548(5) 0.0837(5) 0.0922(5) 0.050(3) Uani 1 1 d . . . . .
H4 H 0.3010 0.0909 0.0996 0.060 Uiso 1 1 calc R . . . .
C5 C 0.3981(4) 0.1357(5) 0.0632(5) 0.041(2) Uani 1 1 d . . . . .
H5 H 0.3742 0.1775 0.0497 0.050 Uiso 1 1 calc R . . . .
C6 C 0.4813(5) 0.1261(4) 0.0532(4) 0.032(2) Uani 1 1 d . . . . .
C7 C 0.5149(5) 0.0637(4) 0.0730(5) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.5296(5) 0.1857(4) 0.0217(5) 0.039(3) Uani 1 1 d . . . . .
H8A H 0.5630 0.1683 -0.0173 0.047 Uiso 1 1 calc R . . . .
H8B H 0.4943 0.2206 0.0013 0.047 Uiso 1 1 calc R . . . .
C9 C 0.6293(4) 0.2763(4) 0.0518(4) 0.028(2) Uani 1 1 d . . . . .
H9 H 0.6590 0.2594 0.0094 0.034 Uiso 1 1 calc R . . . .
C10 C 0.5786(6) 0.3384(4) 0.0271(5) 0.048(3) Uani 1 1 d . . . . .
H10A H 0.5472 0.3246 -0.0149 0.058 Uiso 1 1 calc R . . . .
H10B H 0.5425 0.3511 0.0661 0.058 Uiso 1 1 calc R . . . .
C11 C 0.6279(5) 0.4007(4) 0.0072(6) 0.059(3) Uani 1 1 d . . . . .
H11A H 0.5936 0.4394 -0.0060 0.071 Uiso 1 1 calc R . . . .
H11B H 0.6605 0.3896 -0.0349 0.071 Uiso 1 1 calc R . . . .
C12 C 0.6806(6) 0.4222(4) 0.0706(5) 0.049(3) Uani 1 1 d . . . . .
H12A H 0.7123 0.4623 0.0566 0.059 Uiso 1 1 calc R . . . .
H12B H 0.6481 0.4355 0.1120 0.059 Uiso 1 1 calc R . . . .
C13 C 0.7333(6) 0.3633(5) 0.0915(5) 0.049(3) Uani 1 1 d . . . . .
H13A H 0.7657 0.3778 0.1325 0.059 Uiso 1 1 calc R . . . .
H13B H 0.7684 0.3532 0.0509 0.059 Uiso 1 1 calc R . . . .
C14 C 0.6897(5) 0.2965(3) 0.1122(4) 0.030(2) Uani 1 1 d . . . . .
H14 H 0.6587 0.3074 0.1561 0.035 Uiso 1 1 calc R . . . .
C15 C 0.8116(5) 0.2266(4) 0.0839(5) 0.039(2) Uani 1 1 d . . . . .
H15A H 0.7946 0.2255 0.0333 0.047 Uiso 1 1 calc R . . . .
H15B H 0.8471 0.2662 0.0897 0.047 Uiso 1 1 calc R . . . .
C16 C 0.8557(5) 0.1616(4) 0.1003(4) 0.032(2) Uani 1 1 d . . . . .
C17 C 0.9304(4) 0.1636(4) 0.1347(6) 0.046(3) Uani 1 1 d . . . . .
H17 H 0.9521 0.2061 0.1493 0.055 Uiso 1 1 calc R . . . .
C18 C 0.9703(5) 0.1033(5) 0.1464(6) 0.050(3) Uani 1 1 d . . . . .
H18 H 1.0205 0.1045 0.1673 0.060 Uiso 1 1 calc R . . . .
C19 C 0.9359(5) 0.0376(4) 0.1268(5) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.9628 -0.0038 0.1361 0.056 Uiso 1 1 calc R . . . .
C20 C 0.8635(4) 0.0362(4) 0.0946(5) 0.032(2) Uani 1 1 d . . . . .
C21 C 0.8225(4) 0.0973(4) 0.0829(4) 0.030(2) Uani 1 1 d . . . . .
C22 C 0.8606(5) -0.0882(4) 0.0925(5) 0.048(2) Uani 1 1 d . U . . .
H22A H 0.9120 -0.0895 0.0702 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.8289 -0.1258 0.0738 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.8659 -0.0931 0.1445 0.072 Uiso 1 1 calc GR . . . .
Cd2 Cd 0.65947(3) 0.13888(3) 0.13469(3) 0.02894(13) Uani 1 1 d . . . . .
N1 N 0.5795(4) 0.2182(3) 0.0790(4) 0.0255(17) Uani 1 1 d . . . . .
H1 H 0.5440 0.2374 0.1164 0.031 Uiso 1 1 calc R . . . .
N2 N 0.7411(3) 0.2373(3) 0.1315(4) 0.0291(17) Uani 1 1 d . . . . .
H2 H 0.7603 0.2453 0.1813 0.035 Uiso 1 1 calc R . . . .
O1 O 0.5078(3) -0.0497(3) 0.1219(4) 0.0445(19) Uani 1 1 d . . . . .
O1W O 0.6627(4) -0.0722(3) 0.1018(3) 0.0464(18) Uani 1 1 d . . . . .
H1WA H 0.6716 -0.1172 0.0922 0.070 Uiso 1 1 d GR . . . .
H1WB H 0.6108 -0.0715 0.1105 0.070 Uiso 1 1 d GR . . . .
O2 O 0.5948(3) 0.0541(2) 0.0654(3) 0.0328(16) Uani 1 1 d . . . . .
O2W O 0.5857(5) 0.1580(5) 0.2438(4) 0.094(3) Uani 1 1 d . . . . .
H2WA H 0.5924 0.2003 0.2585 0.142 Uiso 1 1 d GR . . . .
H2WB H 0.6046 0.1330 0.2786 0.142 Uiso 1 1 d GR . . . .
O3 O 0.7495(3) 0.0951(2) 0.0533(3) 0.0243(13) Uani 1 1 d . . . . .
O3W O 0.6978(5) 0.0498(4) 0.2097(5) 0.113(3) Uani 1 1 d . U . . .
H3WA H 0.6555 0.0263 0.2249 0.169 Uiso 1 1 d GR . . . .
H3WB H 0.7183 0.0664 0.2507 0.169 Uiso 1 1 d DGR . . . .
O4 O 0.8230(3) -0.0224(2) 0.0762(3) 0.0369(16) Uani 1 1 d . . . . .
Tb1 Tb 0.69487(3) 0.0000 0.0000 0.02724(12) Uani 1 2 d S T P . .
Cl1 Cl 0.1847(2) 0.25508(13) 0.17389(15) 0.0735(9) Uani 1 1 d . . . . .
O5 O 0.2324(9) 0.2049(7) 0.2012(8) 0.177(4) Uani 1 1 d . U . . .
O6 O 0.1202(12) 0.2192(10) 0.1575(11) 0.243(5) Uani 1 1 d . U . . .
O7 O 0.1759(8) 0.3018(6) 0.2285(7) 0.149(4) Uani 1 1 d . U . . .
O8 O 0.2075(9) 0.2846(5) 0.1108(5) 0.145(5) Uani 1 1 d . . . . .
Cl2 Cl 0.5000 0.34364(19) 0.2500 0.0582(11) Uani 1 2 d S T P . .
O9 O 0.4682(5) 0.3006(5) 0.1946(5) 0.093(3) Uani 1 1 d . . . . .
O10 O 0.5579(5) 0.3858(4) 0.2201(5) 0.092(3) Uani 1 1 d . . . . .
O4W O 0.8200(6) 0.0569(7) 0.2814(8) 0.206(5) Uani 1 1 d . U . . .
H4WA H 0.8417 0.0190 0.2677 0.309 Uiso 1 1 d DG . . . .
H4WB H 0.8508 0.0888 0.2660 0.309 Uiso 1 1 d DG . . . .


_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 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.405(11) . ?
C2 C3 1.387(11) . ?
C2 C7 1.419(11) . ?
C2 O1 1.361(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.345(12) . ?
C5 H5 0.9300 . ?
C5 C6 1.428(11) . ?
C6 C7 1.370(11) . ?
C6 C8 1.517(11) . ?
C7 O2 1.370(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 N1 1.483(10) . ?
C9 H9 0.9800 . ?
C9 C10 1.533(11) . ?
C9 C14 1.553(11) . ?
C9 N1 1.481(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.500(12) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.520(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.487(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(11) . ?
C14 H14 0.9800 . ?
C14 N2 1.469(9) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.480(11) . ?
C15 N2 1.490(10) . ?
C16 C17 1.413(11) . ?
C16 C21 1.389(11) . ?
C17 H17 0.9300 . ?
C17 C18 1.354(12) . ?
C18 H18 0.9300 . ?
C18 C19 1.430(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(12) . ?
C20 C21 1.375(11) . ?
C20 O4 1.356(9) . ?
C21 O3 1.347(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 O4 1.441(9) . ?
Cd2 N1 2.273(6) . ?
Cd2 N2 2.335(6) . ?
Cd2 O2 2.330(5) . ?
Cd2 O2W 2.382(8) . ?
Cd2 O3 2.289(5) . ?
Cd2 O3W 2.281(9) . ?
Cd2 Tb1 3.6729(6) . ?
N1 H1 0.9800 . ?
N2 H2 0.9800 . ?
O1W H1WA 0.8900 . ?
O1W H1WB 0.8902 . ?
O1W Tb1 2.383(6) . ?
O2 Tb1 2.317(5) . ?
O2W H2WA 0.8602 . ?
O2W H2WB 0.8591 . ?
O3 Tb1 2.261(5) . ?
O3W H3WA 0.8895 . ?
O3W H3WB 0.8857 . ?
O4 Tb1 2.610(5) . ?
Tb1 Cd2 3.6729(6) 3 ?
Tb1 O1W 2.383(6) 3 ?
Tb1 O2 2.317(5) 3 ?
Tb1 O3 2.261(5) 3 ?
Tb1 O4 2.611(5) 3 ?
Cl1 O5 1.349(14) . ?
Cl1 O6 1.32(2) . ?
Cl1 O7 1.349(12) . ?
Cl1 O8 1.343(10) . ?
Cl2 O9 1.412(9) 4_655 ?
Cl2 O9 1.412(9) . ?
Cl2 O10 1.381(8) . ?
Cl2 O10 1.381(8) 4_655 ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8498 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 119.0(7) . . ?
O1 C2 C3 125.7(7) . . ?
O1 C2 C7 115.3(6) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(8) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.5(8) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C8 118.7(7) . . ?
C7 C6 C5 119.1(8) . . ?
C7 C6 C8 122.2(7) . . ?
C6 C7 C2 120.5(7) . . ?
O2 C7 C2 119.6(7) . . ?
O2 C7 C6 119.9(7) . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N1 C8 C6 110.7(7) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C10 C9 H9 108.0 . . ?
C10 C9 C14 112.7(6) . . ?
C14 C9 H9 108.0 . . ?
N1 C9 H9 108.0 . . ?
N1 C9 C10 111.3(6) . . ?
N1 C9 C14 108.7(6) . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 C9 112.1(7) . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 C12 110.8(8) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C11 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 C11 110.0(7) . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
C12 C13 C14 114.3(8) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C9 C14 H14 106.5 . . ?
C13 C14 C9 110.4(6) . . ?
C13 C14 H14 106.5 . . ?
N2 C14 C9 111.6(5) . . ?
N2 C14 C13 114.9(7) . . ?
N2 C14 H14 106.5 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C16 C15 N2 113.6(7) . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C17 C16 C15 121.1(7) . . ?
C21 C16 C15 119.7(7) . . ?
C21 C16 C17 119.2(7) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.5(8) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(8) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(8) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.2(7) . . ?
O4 C20 C19 125.4(7) . . ?
O4 C20 C21 114.2(6) . . ?
C20 C21 C16 120.9(7) . . ?
O3 C21 C16 119.3(7) . . ?
O3 C21 C20 119.8(7) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
N1 Cd2 N2 78.5(2) . . ?
N1 Cd2 O2 86.68(19) . . ?
N1 Cd2 O2W 87.8(3) . . ?
N1 Cd2 O3 110.4(2) . . ?
N1 Cd2 O3W 159.5(3) . . ?
N1 Cd2 Tb1 106.21(16) . . ?
N2 Cd2 O2W 101.9(3) . . ?
N2 Cd2 Tb1 118.05(16) . . ?
O2 Cd2 N2 145.5(2) . . ?
O2 Cd2 O2W 108.5(3) . . ?
O2 Cd2 Tb1 37.65(13) . . ?
O2W Cd2 Tb1 139.4(2) . . ?
O3 Cd2 N2 83.45(19) . . ?
O3 Cd2 O2 72.75(18) . . ?
O3 Cd2 O2W 161.8(2) . . ?
O3 Cd2 Tb1 35.92(12) . . ?
O3W Cd2 N2 116.7(3) . . ?
O3W Cd2 O2 86.6(3) . . ?
O3W Cd2 O2W 76.1(3) . . ?
O3W Cd2 O3 86.0(2) . . ?
O3W Cd2 Tb1 79.5(2) . . ?
C8 N1 Cd2 112.0(4) . . ?
C8 N1 H1 107.5 . . ?
C9 N1 C8 113.6(6) . . ?
C9 N1 Cd2 108.3(4) . . ?
C9 N1 H1 107.5 . . ?
Cd2 N1 H1 107.5 . . ?
C14 N2 C15 116.1(6) . . ?
C14 N2 Cd2 106.2(4) . . ?
C14 N2 H2 107.4 . . ?
C15 N2 Cd2 112.1(4) . . ?
C15 N2 H2 107.4 . . ?
Cd2 N2 H2 107.4 . . ?
C2 O1 C1 116.3(6) . . ?
H1WA O1W H1WB 102.6 . . ?
Tb1 O1W H1WA 111.5 . . ?
Tb1 O1W H1WB 110.9 . . ?
C7 O2 Cd2 108.3(4) . . ?
C7 O2 Tb1 146.3(5) . . ?
Tb1 O2 Cd2 104.4(2) . . ?
Cd2 O2W H2WA 109.7 . . ?
Cd2 O2W H2WB 110.0 . . ?
H2WA O2W H2WB 104.2 . . ?
C21 O3 Cd2 109.5(4) . . ?
C21 O3 Tb1 124.9(4) . . ?
Tb1 O3 Cd2 107.66(19) . . ?
Cd2 O3W H3WA 109.8 . . ?
Cd2 O3W H3WB 110.7 . . ?
H3WA O3W H3WB 103.2 . . ?
C20 O4 C22 116.6(6) . . ?
C20 O4 Tb1 114.5(4) . . ?
C22 O4 Tb1 128.3(5) . . ?
Cd2 Tb1 Cd2 161.25(2) 3 . ?
O1W Tb1 Cd2 81.80(14) 3 3 ?
O1W Tb1 Cd2 93.91(14) . 3 ?
O1W Tb1 Cd2 81.80(14) . . ?
O1W Tb1 Cd2 93.91(14) 3 . ?
O1W Tb1 O1W 153.6(3) 3 . ?
O1W Tb1 O4 71.13(19) . . ?
O1W Tb1 O4 71.13(19) 3 3 ?
O1W Tb1 O4 134.61(18) . 3 ?
O1W Tb1 O4 134.61(18) 3 . ?
O2 Tb1 Cd2 123.44(13) 3 . ?
O2 Tb1 Cd2 37.91(13) 3 3 ?
O2 Tb1 Cd2 123.44(13) . 3 ?
O2 Tb1 Cd2 37.91(13) . . ?
O2 Tb1 O1W 71.82(19) . . ?
O2 Tb1 O1W 88.8(2) . 3 ?
O2 Tb1 O1W 71.82(19) 3 3 ?
O2 Tb1 O1W 88.8(2) 3 . ?
O2 Tb1 O2 86.2(3) 3 . ?
O2 Tb1 O4 143.93(16) 3 . ?
O2 Tb1 O4 143.93(16) . 3 ?
O2 Tb1 O4 113.77(18) 3 3 ?
O2 Tb1 O4 113.77(18) . . ?
O3 Tb1 Cd2 36.43(12) 3 3 ?
O3 Tb1 Cd2 36.42(12) . . ?
O3 Tb1 Cd2 159.67(13) 3 . ?
O3 Tb1 Cd2 159.68(13) . 3 ?
O3 Tb1 O1W 87.94(19) 3 . ?
O3 Tb1 O1W 102.86(19) . . ?
O3 Tb1 O1W 102.86(19) 3 3 ?
O3 Tb1 O1W 87.94(19) . 3 ?
O3 Tb1 O2 151.72(17) . 3 ?
O3 Tb1 O2 73.51(17) . . ?
O3 Tb1 O2 151.72(17) 3 . ?
O3 Tb1 O2 73.51(17) 3 3 ?
O3 Tb1 O3 131.8(2) . 3 ?
O3 Tb1 O4 76.06(17) 3 . ?
O3 Tb1 O4 64.09(16) . . ?
O3 Tb1 O4 76.06(17) . 3 ?
O3 Tb1 O4 64.09(16) 3 3 ?
O4 Tb1 Cd2 112.00(11) . 3 ?
O4 Tb1 Cd2 112.00(11) 3 . ?
O4 Tb1 Cd2 84.01(11) 3 3 ?
O4 Tb1 Cd2 84.01(11) . . ?
O4 Tb1 O4 67.9(2) . 3 ?
O5 Cl1 O7 105.3(8) . . ?
O6 Cl1 O5 101.9(11) . . ?
O6 Cl1 O7 114.9(11) . . ?
O6 Cl1 O8 105.1(10) . . ?
O8 Cl1 O5 116.5(9) . . ?
O8 Cl1 O7 112.9(7) . . ?
O9 Cl2 O9 108.7(8) 4_655 . ?
O10 Cl2 O9 110.8(5) . 4_655 ?
O10 Cl2 O9 109.0(5) 4_655 4_655 ?
O10 Cl2 O9 110.8(5) 4_655 . ?
O10 Cl2 O9 109.0(5) . . ?
O10 Cl2 O10 108.5(7) 4_655 . ?
H4WA O4W H4WB 104.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
