# 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_a01_sq
_database_code_depnum_ccdc_archive 'CCDC 2362523'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H54 Cl2 Dy4 N4 O30'
_chemical_formula_weight         1647.65

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'
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'
Dy Dy -0.1892 4.4098 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_H-M_alt        'I m -3'
_space_group_name_Hall           '-I 2 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'

_cell_length_a                   36.2700(14)
_cell_length_b                   36.2700(14)
_cell_length_c                   36.2700(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47714(6)
_cell_formula_units_Z            24
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    512
_cell_measurement_theta_min      2.867
_cell_measurement_theta_max      26.5165

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             18912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.841
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_T_max  0.656
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            171326
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7366
_reflns_number_gt                6126
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0815P)²+995.1530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7366
_refine_ls_number_parameters     301
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Dy1 Dy 0.16910(2) 0.23091(2) 0.000000 0.02955(16) Uani 1 2 d S T P . .
Dy2 Dy 0.21835(2) 0.30496(2) 0.05197(2) 0.02798(14) Uani 1 1 d . . . . .
Dy3 Dy 0.27431(2) 0.23435(2) 0.000000 0.04057(18) Uani 1 2 d S T P . .
O1 O 0.1815(2) 0.29433(19) 0.000000 0.0245(15) Uani 1 2 d S T P . .
O2 O 0.2572(2) 0.2956(2) 0.000000 0.0360(19) Uani 1 2 d S T P . .
O3 O 0.14899(18) 0.23068(19) 0.06187(16) 0.0447(15) Uani 1 1 d . . . . .
O4 O 0.22158(14) 0.24141(14) 0.03722(14) 0.0287(12) Uani 1 1 d . . . . .
O5 O 0.1783(2) 0.27540(19) 0.0919(2) 0.059(2) Uani 1 1 d . . . . .
O6 O 0.1927(3) 0.1705(3) 0.000000 0.061(3) Uani 1 2 d DS TU P . .
O7 O 0.2980(2) 0.2377(2) 0.0594(2) 0.069(2) Uani 1 1 d . . . . .
O8 O 0.2373(3) 0.36280(19) 0.0310(2) 0.073(3) Uani 1 1 d . . . . .
O9 O 0.2551(3) 0.1740(3) 0.000000 0.070(3) Uani 1 2 d DS TU P . .
O10 O 0.2733(2) 0.2901(2) 0.0828(2) 0.061(2) Uani 1 1 d . U . . .
Cl1 Cl 0.03612(10) 0.05271(10) 0.000000 0.097(2) Uani 1 2 d S T P . .
Cl2 Cl 0.000000 0.000000 0.000000 0.044(9) Uani 0.44(5) 24 d S T . . .
Cl3 Cl 0.1215(4) 0.4335(2) 0.000000 0.100(5) Uani 0.528(16) 2 d S T . . .
O1W O 0.3331(5) 0.2749(6) 0.000000 0.136(7) Uani 1 2 d S T P . .
O2W O 0.3293(4) 0.1962(4) 0.000000 0.085(4) Uani 1 2 d S T P . .
O3W O 0.1645(3) 0.3446(2) 0.0566(2) 0.081(3) Uani 1 1 d . U . . .
O4W O 0.1174(4) 0.1829(4) 0.000000 0.097(5) Uani 1 2 d S T P . .
O5W O 0.1094(3) 0.2624(3) 0.000000 0.055(3) Uani 1 2 d S TU P . .
Q2 C 0.3825(13) 0.500000 0.000000 0.143(15) Uiso 1 4 d S . P . .
C15 C 0.2247(3) 0.1578(4) 0.000000 0.078(3) Uani 1 2 d DS TU P . .
C1 C 0.12684(17) 0.2446(2) 0.18962(17) 0.092(4) Uani 1 1 d D U . . .
H1A H 0.133730 0.256536 0.211895 0.111 Uiso 1 1 calc R U . . .
C2 C 0.1460(2) 0.2527(3) 0.15874(11) 0.093(4) Uani 1 1 d D U . . .
H2A H 0.166079 0.269390 0.160328 0.112 Uiso 1 1 calc R U . . .
C3 C 0.13752(18) 0.23783(16) 0.12567(14) 0.046(2) Uani 1 1 d D . . . .
C4 C 0.11266(18) 0.21016(18) 0.12713(15) 0.067(3) Uani 1 1 d D . . . .
H4A H 0.108225 0.195764 0.105706 0.081 Uiso 1 1 calc R U . . .
C5 C 0.0940(2) 0.2025(2) 0.15841(11) 0.069(3) Uani 1 1 d D U . . .
H5A H 0.076428 0.183107 0.157655 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1562(2) 0.2486(3) 0.0904(2) 0.039(2) Uani 1 1 d . . . . .
N1 N 0.09846(17) 0.22053(17) 0.19068(14) 0.065(3) Uani 1 1 d D . . . .
C7 C 0.38486(19) 0.24695(18) 0.13203(17) 0.085(4) Uani 1 1 d D U . . .
H7A H 0.402933 0.228003 0.132702 0.102 Uiso 1 1 calc R U . . .
C8 C 0.35680(14) 0.2432(2) 0.1079(2) 0.089(5) Uani 1 1 d D . . . .
H8A H 0.356609 0.223340 0.090738 0.106 Uiso 1 1 calc R U . . .
C9 C 0.32901(16) 0.26791(14) 0.10839(19) 0.046(2) Uani 1 1 d D . . . .
C10 C 0.3315(3) 0.29661(19) 0.1320(2) 0.082(4) Uani 1 1 d D U . . .
H10A H 0.312733 0.314874 0.132274 0.098 Uiso 1 1 calc R U . . .
C11 C 0.3605(2) 0.2995(3) 0.1551(3) 0.086(4) Uani 1 1 d D U . . .
H11A H 0.360852 0.319396 0.172124 0.103 Uiso 1 1 calc R U . . .
C12 C 0.2971(3) 0.2651(3) 0.0811(3) 0.053(2) Uani 1 1 d . U . . .
N2 N 0.3891(2) 0.27568(15) 0.15530(17) 0.0470(19) Uani 1 1 d D . . . .
C14 C 0.2719(8) 0.4080(7) 0.000000 0.140(9) Uani 1 2 d DS TU P . .
H14A H 0.275972 0.416405 -0.025367 0.210 Uiso 0.5 1 calc R U P . .
H14B H 0.261899 0.428357 0.014707 0.210 Uiso 0.5 1 calc R U P . .
H14C H 0.295387 0.399915 0.010660 0.210 Uiso 0.5 1 calc R U P . .
C13 C 0.2450(7) 0.3763(6) 0.000000 0.104(7) Uani 1 2 d DS TU P . .
C16 C 0.2260(9) 0.1163(5) 0.000000 0.167(9) Uani 1 2 d DS TU P . .
H16C H 0.237677 0.106690 0.021440 0.200 Uiso 0.5 1 d R U P . .
H16A H 0.200647 0.109400 0.000000 0.250 Uiso 1 2 d R U P . .
H16B H 0.237677 0.106690 -0.021440 0.250 Uiso 0.5 1 d R U P . .


_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
Dy1 O1 2.344(7) . ?
Dy1 O6 2.353(10) . ?
Dy1 O3 2.359(6) . ?
Dy1 O3 2.359(6) 26 ?
Dy1 O4 2.365(5) 26 ?
Dy1 O4 2.365(5) . ?
Dy1 O5W 2.449(10) . ?
Dy1 O4W 2.559(13) . ?
Dy1 Dy2 3.7358(6) 26 ?
Dy1 Dy2 3.7359(6) . ?
Dy1 Dy3 3.8180(8) . ?
Dy2 O5 2.313(6) . ?
Dy2 O8 2.334(7) . ?
Dy2 O1 2.342(4) . ?
Dy2 O10 2.349(7) . ?
Dy2 O4 2.369(5) . ?
Dy2 O2 2.378(5) . ?
Dy2 O3W 2.432(8) . ?
Dy2 N2 2.587(6) 45 ?
Dy2 Dy2 3.7695(7) 26 ?
Dy2 Dy3 3.7724(6) . ?
Dy3 O9 2.295(11) . ?
Dy3 O2 2.306(9) . ?
Dy3 O7 2.325(7) . ?
Dy3 O7 2.325(7) 26 ?
Dy3 O4 2.355(5) . ?
Dy3 O4 2.355(5) 26 ?
Dy3 O2W 2.427(11) . ?
Dy3 O1W 2.590(19) . ?
O3 C6 1.249(11) . ?
O5 C6 1.263(11) . ?
O6 C15 1.247(9) . ?
O7 C12 1.266(13) . ?
O8 C13 1.258(11) . ?
O9 C15 1.252(9) . ?
O10 C12 1.254(13) . ?
Cl1 Cl2 2.318(3) . ?
Cl1 Cl1 2.394(4) 31 ?
Cl1 Cl1 2.394(4) 5 ?
Cl1 Cl1 2.395(4) 11 ?
Cl1 Cl1 2.395(4) 9 ?
C15 C16 1.506(10) . ?
C1 N1 1.3500(2) . ?
C1 C2 1.3500(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.3500(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3500(2) . ?
C3 C6 1.499(10) . ?
C4 C5 1.3500(2) . ?
C4 H4A 0.9500 . ?
C5 N1 1.3500(2) . ?
C5 H5A 0.9500 . ?
C7 N2 1.3500(2) . ?
C7 C8 1.3500(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.3500(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3500(2) . ?
C9 C12 1.525(12) . ?
C10 C11 1.3500(10) . ?
C10 H10A 0.9500 . ?
C11 N2 1.3498(10) . ?
C11 H11A 0.9500 . ?
C14 C13 1.510(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14A 0.9800 26 ?
C14 H14B 0.9801 26 ?
C14 H14C 0.9799 26 ?
C16 H16C 0.9524 . ?
C16 H16A 0.9520 . ?
C16 H16B 0.9524 . ?

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 Dy1 O6 147.6(3) . . ?
O1 Dy1 O3 93.60(18) . . ?
O6 Dy1 O3 96.28(19) . . ?
O1 Dy1 O3 93.60(18) . 26 ?
O6 Dy1 O3 96.28(19) . 26 ?
O3 Dy1 O3 144.0(3) . 26 ?
O1 Dy1 O4 71.78(19) . 26 ?
O6 Dy1 O4 81.8(2) . 26 ?
O3 Dy1 O4 142.4(2) . 26 ?
O3 Dy1 O4 72.9(2) 26 26 ?
O1 Dy1 O4 71.78(19) . . ?
O6 Dy1 O4 81.8(2) . . ?
O3 Dy1 O4 72.9(2) . . ?
O3 Dy1 O4 142.4(2) 26 . ?
O4 Dy1 O4 69.6(3) 26 . ?
O1 Dy1 O5W 73.3(3) . . ?
O6 Dy1 O5W 139.1(4) . . ?
O3 Dy1 O5W 74.23(17) . . ?
O3 Dy1 O5W 74.23(17) 26 . ?
O4 Dy1 O5W 129.6(2) 26 . ?
O4 Dy1 O5W 129.6(2) . . ?
O1 Dy1 O4W 144.0(4) . . ?
O6 Dy1 O4W 68.5(5) . . ?
O3 Dy1 O4W 76.77(18) . . ?
O3 Dy1 O4W 76.77(18) 26 . ?
O4 Dy1 O4W 134.4(3) 26 . ?
O4 Dy1 O4W 134.4(3) . . ?
O5W Dy1 O4W 70.7(5) . . ?
O1 Dy1 Dy2 37.12(10) . 26 ?
O6 Dy1 Dy2 119.7(2) . 26 ?
O3 Dy1 Dy2 129.06(16) . 26 ?
O3 Dy1 Dy2 70.76(16) 26 26 ?
O4 Dy1 Dy2 37.93(13) 26 26 ?
O4 Dy1 Dy2 77.72(13) . 26 ?
O5W Dy1 Dy2 95.0(2) . 26 ?
O4W Dy1 Dy2 147.10(15) . 26 ?
O1 Dy1 Dy2 37.12(10) . . ?
O6 Dy1 Dy2 119.7(2) . . ?
O3 Dy1 Dy2 70.76(16) . . ?
O3 Dy1 Dy2 129.06(16) 26 . ?
O4 Dy1 Dy2 77.72(13) 26 . ?
O4 Dy1 Dy2 37.93(13) . . ?
O5W Dy1 Dy2 95.0(2) . . ?
O4W Dy1 Dy2 147.10(15) . . ?
Dy2 Dy1 Dy2 60.597(14) 26 . ?
O1 Dy1 Dy3 77.06(18) . . ?
O6 Dy1 Dy3 70.5(3) . . ?
O3 Dy1 Dy3 108.00(15) . . ?
O3 Dy1 Dy3 108.00(15) 26 . ?
O4 Dy1 Dy3 35.92(13) 26 . ?
O4 Dy1 Dy3 35.91(13) . . ?
O5W Dy1 Dy3 150.3(3) . . ?
O4W Dy1 Dy3 139.0(4) . . ?
Dy2 Dy1 Dy3 59.908(12) 26 . ?
Dy2 Dy1 Dy3 59.908(12) . . ?
O5 Dy2 O8 143.6(3) . . ?
O5 Dy2 O1 94.0(2) . . ?
O8 Dy2 O1 93.1(3) . . ?
O5 Dy2 O10 97.4(3) . . ?
O8 Dy2 O10 96.4(3) . . ?
O1 Dy2 O10 146.1(2) . . ?
O5 Dy2 O4 73.8(2) . . ?
O8 Dy2 O4 141.8(2) . . ?
O1 Dy2 O4 71.7(2) . . ?
O10 Dy2 O4 80.9(2) . . ?
O5 Dy2 O2 143.3(3) . . ?
O8 Dy2 O2 72.3(3) . . ?
O1 Dy2 O2 71.2(2) . . ?
O10 Dy2 O2 80.9(3) . . ?
O4 Dy2 O2 69.7(2) . . ?
O5 Dy2 O3W 74.2(3) . . ?
O8 Dy2 O3W 74.2(4) . . ?
O1 Dy2 O3W 72.2(2) . . ?
O10 Dy2 O3W 141.7(3) . . ?
O4 Dy2 O3W 129.1(3) . . ?
O2 Dy2 O3W 128.0(3) . . ?
O5 Dy2 N2 78.1(2) . 45 ?
O8 Dy2 N2 75.1(2) . 45 ?
O1 Dy2 N2 143.5(2) . 45 ?
O10 Dy2 N2 70.3(2) . 45 ?
O4 Dy2 N2 136.4(2) . 45 ?
O2 Dy2 N2 133.2(2) . 45 ?
O3W Dy2 N2 71.4(2) . 45 ?
O5 Dy2 Dy1 71.51(17) . . ?
O8 Dy2 Dy1 128.49(19) . . ?
O1 Dy2 Dy1 37.15(17) . . ?
O10 Dy2 Dy1 118.8(2) . . ?
O4 Dy2 Dy1 37.85(13) . . ?
O2 Dy2 Dy1 77.35(18) . . ?
O3W Dy2 Dy1 94.3(2) . . ?
N2 Dy2 Dy1 149.03(12) 45 . ?
O5 Dy2 Dy2 128.75(19) . 26 ?
O8 Dy2 Dy2 71.01(18) . 26 ?
O1 Dy2 Dy2 36.42(14) . 26 ?
O10 Dy2 Dy2 118.45(19) . 26 ?
O4 Dy2 Dy2 76.95(13) . 26 ?
O2 Dy2 Dy2 37.57(16) . 26 ?
O3W Dy2 Dy2 93.9(2) . 26 ?
N2 Dy2 Dy2 145.70(15) 45 26 ?
Dy1 Dy2 Dy2 59.700(7) . 26 ?
O5 Dy2 Dy3 109.61(17) . . ?
O8 Dy2 Dy3 106.8(2) . . ?
O1 Dy2 Dy3 78.07(17) . . ?
O10 Dy2 Dy3 68.01(18) . . ?
O4 Dy2 Dy3 36.87(13) . . ?
O2 Dy2 Dy3 35.7(2) . . ?
O3W Dy2 Dy3 150.23(18) . . ?
N2 Dy2 Dy3 138.25(14) 45 . ?
Dy1 Dy2 Dy3 61.127(14) . . ?
Dy2 Dy2 Dy3 60.024(7) 26 . ?
O9 Dy3 O2 146.8(3) . . ?
O9 Dy3 O7 99.3(2) . . ?
O2 Dy3 O7 92.8(2) . . ?
O9 Dy3 O7 99.3(2) . 26 ?
O2 Dy3 O7 92.8(2) . 26 ?
O7 Dy3 O7 136.1(4) . 26 ?
O9 Dy3 O4 81.8(3) . . ?
O2 Dy3 O4 71.2(2) . . ?
O7 Dy3 O4 76.3(2) . . ?
O7 Dy3 O4 145.7(2) 26 . ?
O9 Dy3 O4 81.8(3) . 26 ?
O2 Dy3 O4 71.2(2) . 26 ?
O7 Dy3 O4 145.7(2) . 26 ?
O7 Dy3 O4 76.3(2) 26 26 ?
O4 Dy3 O4 70.0(3) . 26 ?
O9 Dy3 O2W 72.9(5) . . ?
O2 Dy3 O2W 140.4(4) . . ?
O7 Dy3 O2W 74.1(2) . . ?
O7 Dy3 O2W 74.1(2) 26 . ?
O4 Dy3 O2W 136.8(2) . . ?
O4 Dy3 O2W 136.8(2) 26 . ?
O9 Dy3 O1W 142.2(5) . . ?
O2 Dy3 O1W 71.0(5) . . ?
O7 Dy3 O1W 70.4(3) . . ?
O7 Dy3 O1W 70.4(3) 26 . ?
O4 Dy3 O1W 127.4(4) . . ?
O4 Dy3 O1W 127.4(4) 26 . ?
O2W Dy3 O1W 69.3(6) . . ?
O9 Dy3 Dy2 118.9(2) . 26 ?
O2 Dy3 Dy2 37.01(11) . 26 ?
O7 Dy3 Dy2 128.8(2) . 26 ?
O7 Dy3 Dy2 72.5(2) 26 26 ?
O4 Dy3 Dy2 77.03(13) . 26 ?
O4 Dy3 Dy2 37.13(13) 26 26 ?
O2W Dy3 Dy2 146.01(17) . 26 ?
O1W Dy3 Dy2 93.3(4) . 26 ?
O9 Dy3 Dy2 118.9(2) . . ?
O2 Dy3 Dy2 37.01(11) . . ?
O7 Dy3 Dy2 72.5(2) . . ?
O7 Dy3 Dy2 128.8(2) 26 . ?
O4 Dy3 Dy2 37.13(13) . . ?
O4 Dy3 Dy2 77.04(13) 26 . ?
O2W Dy3 Dy2 146.01(17) . . ?
O1W Dy3 Dy2 93.3(4) . . ?
Dy2 Dy3 Dy2 59.950(14) 26 . ?
O9 Dy3 Dy1 70.5(3) . . ?
O2 Dy3 Dy1 76.3(2) . . ?
O7 Dy3 Dy1 111.8(2) . . ?
O7 Dy3 Dy1 111.8(2) 26 . ?
O4 Dy3 Dy1 36.09(13) . . ?
O4 Dy3 Dy1 36.09(13) 26 . ?
O2W Dy3 Dy1 143.4(4) . . ?
O1W Dy3 Dy1 147.3(5) . . ?
Dy2 Dy3 Dy1 58.964(12) 26 . ?
Dy2 Dy3 Dy1 58.965(12) . . ?
Dy2 O1 Dy2 107.2(3) 26 . ?
Dy2 O1 Dy1 105.7(2) 26 . ?
Dy2 O1 Dy1 105.7(2) . . ?
Dy3 O2 Dy2 107.3(2) . 26 ?
Dy3 O2 Dy2 107.3(2) . . ?
Dy2 O2 Dy2 104.9(3) 26 . ?
C6 O3 Dy1 136.2(6) . . ?
Dy3 O4 Dy1 108.0(2) . . ?
Dy3 O4 Dy2 106.0(2) . . ?
Dy1 O4 Dy2 104.2(2) . . ?
C6 O5 Dy2 136.8(6) . . ?
C15 O6 Dy1 133.0(10) . . ?
C12 O7 Dy3 127.4(7) . . ?
C13 O8 Dy2 134.9(10) . . ?
C15 O9 Dy3 135.7(10) . . ?
C12 O10 Dy2 136.6(7) . . ?
Cl2 Cl1 Cl1 58.901(18) . 31 ?
Cl2 Cl1 Cl1 58.901(18) . 5 ?
Cl1 Cl1 Cl1 105.96(8) 31 5 ?
Cl2 Cl1 Cl1 58.900(17) . 11 ?
Cl1 Cl1 Cl1 60.0 31 11 ?
Cl1 Cl1 Cl1 111.95(12) 5 11 ?
Cl2 Cl1 Cl1 58.900(17) . 9 ?
Cl1 Cl1 Cl1 111.95(12) 31 9 ?
Cl1 Cl1 Cl1 60.0 5 9 ?
Cl1 Cl1 Cl1 66.3(2) 11 9 ?
Cl1 Cl2 Cl1 117.79(4) . 33 ?
Cl1 Cl2 Cl1 180.0 . 25 ?
Cl1 Cl2 Cl1 62.20(4) 33 25 ?
Cl1 Cl2 Cl1 62.21(4) . 9 ?
Cl1 Cl2 Cl1 180.00(17) 33 9 ?
Cl1 Cl2 Cl1 117.80(4) 25 9 ?
Cl1 Cl2 Cl1 117.80(4) . 29 ?
Cl1 Cl2 Cl1 62.20(4) 33 29 ?
Cl1 Cl2 Cl1 62.20(4) 25 29 ?
Cl1 Cl2 Cl1 117.80(4) 9 29 ?
Cl1 Cl2 Cl1 62.20(4) . 5 ?
Cl1 Cl2 Cl1 117.80(4) 33 5 ?
Cl1 Cl2 Cl1 117.80(4) 25 5 ?
Cl1 Cl2 Cl1 62.20(4) 9 5 ?
Cl1 Cl2 Cl1 180.00(17) 29 5 ?
Cl1 Cl2 Cl1 117.79(4) . 35 ?
Cl1 Cl2 Cl1 68.85(17) 33 35 ?
Cl1 Cl2 Cl1 62.20(4) 25 35 ?
Cl1 Cl2 Cl1 111.15(17) 9 35 ?
Cl1 Cl2 Cl1 117.80(4) 29 35 ?
Cl1 Cl2 Cl1 62.20(4) 5 35 ?
Cl1 Cl2 Cl1 62.21(4) . 11 ?
Cl1 Cl2 Cl1 111.15(17) 33 11 ?
Cl1 Cl2 Cl1 117.80(4) 25 11 ?
Cl1 Cl2 Cl1 68.85(17) 9 11 ?
Cl1 Cl2 Cl1 62.20(4) 29 11 ?
Cl1 Cl2 Cl1 117.80(4) 5 11 ?
Cl1 Cl2 Cl1 180.00(17) 35 11 ?
Cl1 Cl2 Cl1 68.85(17) . 3 ?
Cl1 Cl2 Cl1 62.20(4) 33 3 ?
Cl1 Cl2 Cl1 111.15(17) 25 3 ?
Cl1 Cl2 Cl1 117.80(4) 9 3 ?
Cl1 Cl2 Cl1 117.80(4) 29 3 ?
Cl1 Cl2 Cl1 62.20(4) 5 3 ?
Cl1 Cl2 Cl1 62.20(4) 35 3 ?
Cl1 Cl2 Cl1 117.80(4) 11 3 ?
Cl1 Cl2 Cl1 111.15(17) . 27 ?
Cl1 Cl2 Cl1 117.80(4) 33 27 ?
Cl1 Cl2 Cl1 68.85(17) 25 27 ?
Cl1 Cl2 Cl1 62.20(4) 9 27 ?
Cl1 Cl2 Cl1 62.20(4) 29 27 ?
Cl1 Cl2 Cl1 117.80(4) 5 27 ?
Cl1 Cl2 Cl1 117.80(4) 35 27 ?
Cl1 Cl2 Cl1 62.20(4) 11 27 ?
Cl1 Cl2 Cl1 180.00(17) 3 27 ?
Cl1 Cl2 Cl1 117.80(4) . 7 ?
Cl1 Cl2 Cl1 117.80(4) 33 7 ?
Cl1 Cl2 Cl1 62.20(4) 25 7 ?
Cl1 Cl2 Cl1 62.20(4) 9 7 ?
Cl1 Cl2 Cl1 111.15(17) 29 7 ?
Cl1 Cl2 Cl1 68.85(17) 5 7 ?
Cl1 Cl2 Cl1 62.20(4) 35 7 ?
Cl1 Cl2 Cl1 117.80(4) 11 7 ?
Cl1 Cl2 Cl1 117.80(4) 3 7 ?
Cl1 Cl2 Cl1 62.20(4) 27 7 ?
Cl1 Cl2 Cl1 62.20(4) . 31 ?
Cl1 Cl2 Cl1 62.20(4) 33 31 ?
Cl1 Cl2 Cl1 117.80(4) 25 31 ?
Cl1 Cl2 Cl1 117.80(4) 9 31 ?
Cl1 Cl2 Cl1 68.85(17) 29 31 ?
Cl1 Cl2 Cl1 111.15(17) 5 31 ?
Cl1 Cl2 Cl1 117.80(4) 35 31 ?
Cl1 Cl2 Cl1 62.20(4) 11 31 ?
Cl1 Cl2 Cl1 62.20(4) 3 31 ?
Cl1 Cl2 Cl1 117.80(4) 27 31 ?
Cl1 Cl2 Cl1 180.00(17) 7 31 ?
O6 C15 O9 130.3(15) . . ?
O6 C15 C16 113.4(17) . . ?
O9 C15 C16 116.3(16) . . ?
N1 C1 C2 123.8(7) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 122.3(7) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C4 C3 C2 114.4(6) . . ?
C4 C3 C6 121.9(5) . . ?
C2 C3 C6 123.5(5) . . ?
C3 C4 C5 121.4(6) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
N1 C5 C4 124.7(6) . . ?
N1 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
O3 C6 O5 124.7(8) . . ?
O3 C6 C3 118.5(7) . . ?
O5 C6 C3 116.8(7) . . ?
C5 N1 C1 112.3(6) . . ?
N2 C7 C8 124.8(7) . . ?
N2 C7 H7A 117.6 . . ?
C8 C7 H7A 117.6 . . ?
C9 C8 C7 119.1(7) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 118.1(7) . . ?
C8 C9 C12 120.8(6) . . ?
C10 C9 C12 120.9(7) . . ?
C11 C10 C9 120.4(9) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
N2 C11 C10 123.6(10) . . ?
N2 C11 H11A 118.2 . . ?
C10 C11 H11A 118.2 . . ?
O10 C12 O7 128.0(10) . . ?
O10 C12 C9 116.2(9) . . ?
O7 C12 C9 115.8(9) . . ?
C11 N2 C7 113.8(8) . . ?
C11 N2 Dy2 125.7(5) . 41 ?
C7 N2 Dy2 120.5(4) . 41 ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.47(15) . 26 ?
H14A C14 H14A 139.7 . 26 ?
H14B C14 H14A 46.5 . 26 ?
H14C C14 H14A 66.0 . 26 ?
C13 C14 H14B 109.5(13) . 26 ?
H14A C14 H14B 46.5 . 26 ?
H14B C14 H14B 66.0 . 26 ?
H14C C14 H14B 139.7 . 26 ?
H14A C14 H14B 109.5 26 26 ?
C13 C14 H14C 109.5(15) . 26 ?
H14A C14 H14C 66.0 . 26 ?
H14B C14 H14C 139.7 . 26 ?
H14C C14 H14C 46.5 . 26 ?
H14A C14 H14C 109.5 26 26 ?
H14B C14 H14C 109.5 26 26 ?
O8 C13 O8 126.8(18) . 26 ?
O8 C13 C14 116.1(10) . . ?
O8 C13 C14 116.1(10) 26 . ?
C15 C16 H16C 112.4 . . ?
C15 C16 H16A 103.5 . . ?
H16C C16 H16A 109.5 . . ?
C15 C16 H16B 112.4 . . ?
H16C C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?

_refine_diff_density_max         3.051
_refine_diff_density_min         -1.912
_refine_diff_density_rms         0.193




####################################################################### 
# 
# 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_b01_sq
_database_code_depnum_ccdc_archive 'CCDC 2362526'
loop_
_audit_author_name
_audit_author_address
'Yan Xu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2024-06-13 deposited with the CCDC.	2024-08-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H52 Cl2 Gd4 N4 O29'
_chemical_formula_weight         1608.63

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'
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'
Gd Gd -0.1653 3.9035 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_H-M_alt        'I m -3'
_space_group_name_Hall           '-I 2 2 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'

_cell_length_a                   36.5627(17)
_cell_length_b                   36.5627(17)
_cell_length_c                   36.5627(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     48878(7)
_cell_formula_units_Z            24
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9754
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      51.58

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_F_000             18480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.336
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            284378
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.1412
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         0.788
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7556
_reflns_number_gt                6395
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+2585.3296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.000073(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7556
_refine_ls_number_parameters     303
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0822
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.2182
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Gd1 Gd 0.17063(3) 0.22933(2) 0.000000 0.0394(3) Uani 1 2 d S T P . .
Gd2 Gd 0.22046(2) 0.30346(2) 0.05234(2) 0.0379(2) Uani 1 1 d . . . . .
Gd3 Gd 0.27629(3) 0.23215(3) 0.000000 0.0517(3) Uani 1 2 d S T P . .
O1 O 0.1841(3) 0.2927(3) 0.000000 0.035(2) Uani 1 2 d S T P . .
O2 O 0.2596(3) 0.2942(3) 0.000000 0.039(3) Uani 1 2 d S T P . .
O3 O 0.1503(3) 0.2304(3) 0.0623(2) 0.052(2) Uani 1 1 d . . . . .
O4 O 0.2233(2) 0.2398(2) 0.0369(2) 0.0350(18) Uani 1 1 d . . . . .
O5 O 0.1783(3) 0.2751(3) 0.0916(3) 0.066(3) Uani 1 1 d . . . . .
O6 O 0.1951(4) 0.1700(4) 0.000000 0.077(4) Uani 1 2 d DS TU P . .
O7 O 0.2995(3) 0.2354(4) 0.0614(4) 0.090(4) Uani 1 1 d . . . . .
O8 O 0.2378(4) 0.3621(3) 0.0308(3) 0.076(4) Uani 1 1 d . . . . .
O9 O 0.2562(4) 0.1728(4) 0.000000 0.083(4) Uani 1 2 d DS TU P . .
O10 O 0.2756(4) 0.2878(4) 0.0829(4) 0.086(4) Uani 1 1 d . U . . .
Cl1 Cl 0.0341(2) 0.0553(2) 0.000000 0.091(5) Uani 0.68(2) 2 d S T P A 1
Cl2 Cl 0.000000 0.000000 0.000000 0.10(2) Uani 0.32(2) 24 d S T P A 2
O1W O 0.000000 0.500000 0.0526(8) 0.092(14) Uani 0.86(8) 4 d S TU . . .
O2W O 0.3348(6) 0.2730(8) 0.000000 0.130(9) Uani 1 2 d S T P . .
O3W O 0.3299(6) 0.1915(6) 0.000000 0.106(7) Uani 1 2 d S TU P . .
O4W O 0.0496(11) 0.4351(19) 0.000000 0.14(2) Uani 0.5 2 d S T P . .
O5W O 0.1650(4) 0.3444(3) 0.0556(3) 0.078(3) Uani 1 1 d . U . . .
O6W O 0.1191(6) 0.1825(6) 0.000000 0.104(7) Uani 1 2 d S T P . .
O7W O 0.1116(4) 0.2629(5) 0.000000 0.066(4) Uani 1 2 d S T P . .
C15 C 0.2262(4) 0.15591(18) 0.000000 0.090(4) Uani 1 2 d DS TU P . .
C1 C 0.12741(19) 0.2444(2) 0.18895(18) 0.123(8) Uani 1 1 d D U . . .
H1A H 0.135694 0.254571 0.211358 0.147 Uiso 1 1 calc R U . . .
C2 C 0.1444(3) 0.2528(3) 0.15729(12) 0.095(6) Uani 1 1 d D U . . .
H2A H 0.162650 0.271318 0.158380 0.114 Uiso 1 1 calc R U . . .
C3 C 0.13805(18) 0.23766(17) 0.12424(12) 0.048(3) Uani 1 1 d D . . . .
C4 C 0.11304(19) 0.2106(2) 0.12655(18) 0.078(6) Uani 1 1 d D . . . .
H4A H 0.108395 0.196463 0.105249 0.094 Uiso 1 1 calc R U . . .
C5 C 0.0942(3) 0.2023(3) 0.15723(13) 0.098(6) Uani 1 1 d D U . . .
H5A H 0.077372 0.182573 0.156708 0.117 Uiso 1 1 calc R U . . .
C6 C 0.1568(3) 0.2490(3) 0.08958(16) 0.047(3) Uani 1 1 d D . . . .
N1 N 0.09859(19) 0.2213(2) 0.18863(17) 0.076(4) Uani 1 1 d D . . . .
C7 C 0.3850(2) 0.2459(2) 0.13316(19) 0.112(7) Uani 1 1 d D U . . .
H7A H 0.403961 0.228153 0.132444 0.134 Uiso 1 1 calc R U . . .
C8 C 0.35663(15) 0.2407(2) 0.1100(2) 0.092(6) Uani 1 1 d D . . . .
H8A H 0.355688 0.219716 0.094791 0.111 Uiso 1 1 calc R U . . .
C9 C 0.32965(15) 0.26592(16) 0.10892(18) 0.063(4) Uani 1 1 d D . . . .
C10 C 0.3320(4) 0.2942(2) 0.1325(2) 0.090(4) Uani 1 1 d D U . . .
H10A H 0.313040 0.312004 0.133188 0.108 Uiso 1 1 calc R U . . .
C11 C 0.3609(3) 0.2975(4) 0.1552(5) 0.088(4) Uani 1 1 d D U . . .
H11A H 0.361546 0.318082 0.171006 0.106 Uiso 1 1 calc R U . . .
C12 C 0.29810(19) 0.2630(6) 0.0829(2) 0.071(5) Uani 1 1 d D . . . .
N2 N 0.3890(3) 0.27360(19) 0.1572(2) 0.065(3) Uani 1 1 d D U . . .
C14 C 0.2680(3) 0.4107(2) 0.000000 0.156(13) Uani 1 2 d DS TU P . .
H14A H 0.271800 0.418893 0.025236 0.233 Uiso 0.5 1 calc R U P . .
H14B H 0.291695 0.405766 -0.011474 0.233 Uiso 0.5 1 calc R U P . .
H14C H 0.255212 0.429838 -0.013762 0.233 Uiso 0.5 1 calc R U P . .
C13 C 0.2454(3) 0.3765(2) 0.000000 0.143(12) Uani 1 2 d DS TU P . .
C16 C 0.2147(5) 0.11655(18) 0.000000 0.139(10) Uani 1 2 d DS TU P . .
H16C H 0.226383 0.106918 0.021440 0.167 Uiso 0.5 1 d R U P . .
H16A H 0.189353 0.109628 0.000000 0.208 Uiso 1 2 d R U P . .
H16B H 0.226383 0.106918 -0.021440 0.208 Uiso 0.5 1 d R U P . .


_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
Gd1 O6 2.346(15) . ?
Gd1 O1 2.368(12) . ?
Gd1 O4 2.382(8) . ?
Gd1 O4 2.382(8) 26 ?
Gd1 O3 2.397(9) . ?
Gd1 O3 2.397(9) 26 ?
Gd1 O7W 2.482(16) . ?
Gd1 O6W 2.55(2) . ?
Gd1 Gd2 3.7852(9) . ?
Gd1 Gd2 3.7854(9) 26 ?
Gd1 Gd3 3.8645(14) . ?
Gd2 O5 2.349(10) . ?
Gd2 O1 2.363(6) . ?
Gd2 O8 2.371(10) . ?
Gd2 O10 2.374(12) . ?
Gd2 O4 2.398(8) . ?
Gd2 O2 2.413(7) . ?
Gd2 O5W 2.525(12) . ?
Gd2 N2 2.591(9) 45 ?
Gd2 Gd3 3.8245(11) . ?
Gd2 Gd2 3.8272(11) 26 ?
Gd3 O9 2.291(15) . ?
Gd3 O2 2.350(13) . ?
Gd3 O4 2.377(7) 26 ?
Gd3 O4 2.377(7) . ?
Gd3 O7 2.401(12) . ?
Gd3 O7 2.401(12) 26 ?
Gd3 O3W 2.459(19) . ?
Gd3 O2W 2.61(2) . ?
O3 C6 1.232(13) . ?
O5 C6 1.236(14) . ?
O6 C15 1.250(9) . ?
O7 C12 1.280(19) . ?
O8 C13 1.273(11) . ?
O9 C15 1.257(9) . ?
O10 C12 1.225(19) . ?
C15 C16 1.5000(2) . ?
C1 N1 1.3500(2) . ?
C1 C2 1.3500(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.3500(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3500(2) . ?
C3 C6 1.5000(2) . ?
C4 C5 1.3500(2) . ?
C4 H4A 0.9500 . ?
C5 N1 1.3500(2) . ?
C5 H5A 0.9500 . ?
C7 C8 1.3500(2) . ?
C7 N2 1.3500(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.3500(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3500(2) . ?
C9 C12 1.5000(2) . ?
C10 C11 1.3501(10) . ?
C10 H10A 0.9500 . ?
C11 N2 1.3499(10) . ?
C11 H11A 0.9500 . ?
C14 C13 1.5000(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14A 0.9801 26 ?
C14 H14B 0.9799 26 ?
C14 H14C 0.9801 26 ?
C16 H16C 0.9601 . ?
C16 H16A 0.9597 . ?
C16 H16B 0.9601 . ?

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
O6 Gd1 O1 145.6(5) . . ?
O6 Gd1 O4 80.8(4) . . ?
O1 Gd1 O4 71.0(3) . . ?
O6 Gd1 O4 80.8(4) . 26 ?
O1 Gd1 O4 71.0(3) . 26 ?
O4 Gd1 O4 69.0(4) . 26 ?
O6 Gd1 O3 97.6(3) . . ?
O1 Gd1 O3 92.8(2) . . ?
O4 Gd1 O3 73.2(3) . . ?
O4 Gd1 O3 141.9(3) 26 . ?
O6 Gd1 O3 97.7(3) . 26 ?
O1 Gd1 O3 92.8(2) . 26 ?
O4 Gd1 O3 141.9(3) . 26 ?
O4 Gd1 O3 73.2(3) 26 26 ?
O3 Gd1 O3 143.7(5) . 26 ?
O6 Gd1 O7W 142.1(5) . . ?
O1 Gd1 O7W 72.4(5) . . ?
O4 Gd1 O7W 128.6(3) . . ?
O4 Gd1 O7W 128.6(3) 26 . ?
O3 Gd1 O7W 73.9(2) . . ?
O3 Gd1 O7W 73.9(2) 26 . ?
O6 Gd1 O6W 70.2(7) . . ?
O1 Gd1 O6W 144.3(6) . . ?
O4 Gd1 O6W 134.9(4) . . ?
O4 Gd1 O6W 134.9(4) 26 . ?
O3 Gd1 O6W 77.3(3) . . ?
O3 Gd1 O6W 77.3(3) 26 . ?
O7W Gd1 O6W 71.9(7) . . ?
O6 Gd1 Gd2 118.6(3) . . ?
O1 Gd1 Gd2 36.82(14) . . ?
O4 Gd1 Gd2 37.77(18) . . ?
O4 Gd1 Gd2 77.41(18) 26 . ?
O3 Gd1 Gd2 70.0(2) . . ?
O3 Gd1 Gd2 128.2(2) 26 . ?
O7W Gd1 Gd2 93.7(3) . . ?
O6W Gd1 Gd2 146.9(2) . . ?
O6 Gd1 Gd2 118.6(3) . 26 ?
O1 Gd1 Gd2 36.82(14) . 26 ?
O4 Gd1 Gd2 77.41(18) . 26 ?
O4 Gd1 Gd2 37.77(18) 26 26 ?
O3 Gd1 Gd2 128.2(2) . 26 ?
O3 Gd1 Gd2 70.0(2) 26 26 ?
O7W Gd1 Gd2 93.7(3) . 26 ?
O6W Gd1 Gd2 146.9(2) . 26 ?
Gd2 Gd1 Gd2 60.73(2) . 26 ?
O6 Gd1 Gd3 69.1(4) . . ?
O1 Gd1 Gd3 76.5(3) . . ?
O4 Gd1 Gd3 35.67(17) . . ?
O4 Gd1 Gd3 35.67(17) 26 . ?
O3 Gd1 Gd3 108.1(2) . . ?
O3 Gd1 Gd3 108.1(2) 26 . ?
O7W Gd1 Gd3 148.8(4) . . ?
O6W Gd1 Gd3 139.3(6) . . ?
Gd2 Gd1 Gd3 59.98(2) . . ?
Gd2 Gd1 Gd3 59.98(2) 26 . ?
O5 Gd2 O1 93.0(4) . . ?
O5 Gd2 O8 141.2(4) . . ?
O1 Gd2 O8 91.9(4) . . ?
O5 Gd2 O10 99.4(5) . . ?
O1 Gd2 O10 144.9(4) . . ?
O8 Gd2 O10 98.4(5) . . ?
O5 Gd2 O4 75.1(3) . . ?
O1 Gd2 O4 70.8(3) . . ?
O8 Gd2 O4 142.0(3) . . ?
O10 Gd2 O4 80.8(4) . . ?
O5 Gd2 O2 144.3(4) . . ?
O1 Gd2 O2 70.6(3) . . ?
O8 Gd2 O2 72.8(4) . . ?
O10 Gd2 O2 80.6(4) . . ?
O4 Gd2 O2 69.6(3) . . ?
O5 Gd2 O5W 72.9(4) . . ?
O1 Gd2 O5W 71.7(4) . . ?
O8 Gd2 O5W 72.2(4) . . ?
O10 Gd2 O5W 143.4(4) . . ?
O4 Gd2 O5W 128.4(3) . . ?
O2 Gd2 O5W 126.7(4) . . ?
O5 Gd2 N2 78.2(3) . 45 ?
O1 Gd2 N2 144.1(3) . 45 ?
O8 Gd2 N2 75.5(3) . 45 ?
O10 Gd2 N2 70.9(4) . 45 ?
O4 Gd2 N2 136.9(3) . 45 ?
O2 Gd2 N2 133.2(3) . 45 ?
O5W Gd2 N2 72.4(3) . 45 ?
O5 Gd2 Gd1 71.1(3) . . ?
O1 Gd2 Gd1 36.9(3) . . ?
O8 Gd2 Gd1 127.5(3) . . ?
O10 Gd2 Gd1 118.3(3) . . ?
O4 Gd2 Gd1 37.48(19) . . ?
O2 Gd2 Gd1 77.5(3) . . ?
O5W Gd2 Gd1 93.6(3) . . ?
N2 Gd2 Gd1 148.90(16) 45 . ?
O5 Gd2 Gd3 110.8(2) . . ?
O1 Gd2 Gd3 77.4(3) . . ?
O8 Gd2 Gd3 107.9(3) . . ?
O10 Gd2 Gd3 67.6(3) . . ?
O4 Gd2 Gd3 36.60(18) . . ?
O2 Gd2 Gd3 36.0(3) . . ?
O5W Gd2 Gd3 149.0(3) . . ?
N2 Gd2 Gd3 138.40(19) 45 . ?
Gd1 Gd2 Gd3 61.04(2) . . ?
O5 Gd2 Gd2 127.7(3) . 26 ?
O1 Gd2 Gd2 35.9(2) . 26 ?
O8 Gd2 Gd2 70.6(2) . 26 ?
O10 Gd2 Gd2 118.1(3) . 26 ?
O4 Gd2 Gd2 76.37(17) . 26 ?
O2 Gd2 Gd2 37.5(2) . 26 ?
O5W Gd2 Gd2 92.7(3) . 26 ?
N2 Gd2 Gd2 145.8(2) 45 26 ?
Gd1 Gd2 Gd2 59.636(11) . 26 ?
Gd3 Gd2 Gd2 59.979(11) . 26 ?
O9 Gd3 O2 146.2(5) . . ?
O9 Gd3 O4 81.4(4) . 26 ?
O2 Gd3 O4 71.0(3) . 26 ?
O9 Gd3 O4 81.4(4) . . ?
O2 Gd3 O4 71.0(3) . . ?
O4 Gd3 O4 69.1(4) 26 . ?
O9 Gd3 O7 99.2(4) . . ?
O2 Gd3 O7 92.5(4) . . ?
O4 Gd3 O7 144.3(4) 26 . ?
O4 Gd3 O7 75.6(4) . . ?
O9 Gd3 O7 99.2(4) . 26 ?
O2 Gd3 O7 92.5(4) . 26 ?
O4 Gd3 O7 75.6(4) 26 26 ?
O4 Gd3 O7 144.3(4) . 26 ?
O7 Gd3 O7 138.3(6) . 26 ?
O9 Gd3 O3W 71.5(7) . . ?
O2 Gd3 O3W 142.3(7) . . ?
O4 Gd3 O3W 136.1(4) 26 . ?
O4 Gd3 O3W 136.1(4) . . ?
O7 Gd3 O3W 75.5(4) . . ?
O7 Gd3 O3W 75.5(4) 26 . ?
O9 Gd3 O2W 143.6(8) . . ?
O2 Gd3 O2W 70.2(7) . . ?
O4 Gd3 O2W 126.9(5) 26 . ?
O4 Gd3 O2W 126.9(5) . . ?
O7 Gd3 O2W 71.5(4) . . ?
O7 Gd3 O2W 71.5(4) 26 . ?
O3W Gd3 O2W 72.1(9) . . ?
O9 Gd3 Gd2 118.3(3) . . ?
O2 Gd3 Gd2 37.14(15) . . ?
O4 Gd3 Gd2 76.62(18) 26 . ?
O4 Gd3 Gd2 36.96(19) . . ?
O7 Gd3 Gd2 71.7(3) . . ?
O7 Gd3 Gd2 128.4(4) 26 . ?
O3W Gd3 Gd2 146.9(2) . . ?
O2W Gd3 Gd2 92.7(6) . . ?
O9 Gd3 Gd2 118.3(3) . 26 ?
O2 Gd3 Gd2 37.14(15) . 26 ?
O4 Gd3 Gd2 36.96(19) 26 26 ?
O4 Gd3 Gd2 76.62(18) . 26 ?
O7 Gd3 Gd2 128.4(4) . 26 ?
O7 Gd3 Gd2 71.7(3) 26 26 ?
O3W Gd3 Gd2 146.9(2) . 26 ?
O2W Gd3 Gd2 92.7(6) . 26 ?
Gd2 Gd3 Gd2 60.05(2) . 26 ?
O9 Gd3 Gd1 69.8(4) . . ?
O2 Gd3 Gd1 76.4(3) . . ?
O4 Gd3 Gd1 35.74(19) 26 . ?
O4 Gd3 Gd1 35.74(19) . . ?
O7 Gd3 Gd1 110.7(3) . . ?
O7 Gd3 Gd1 110.7(3) 26 . ?
O3W Gd3 Gd1 141.3(6) . . ?
O2W Gd3 Gd1 146.6(6) . . ?
Gd2 Gd3 Gd1 58.980(19) . . ?
Gd2 Gd3 Gd1 58.982(19) 26 . ?
Gd2 O1 Gd2 108.1(4) . 26 ?
Gd2 O1 Gd1 106.3(3) . . ?
Gd2 O1 Gd1 106.3(3) 26 . ?
Gd3 O2 Gd2 106.8(3) . . ?
Gd3 O2 Gd2 106.8(3) . 26 ?
Gd2 O2 Gd2 105.0(4) . 26 ?
C6 O3 Gd1 135.8(7) . . ?
Gd3 O4 Gd1 108.6(3) . . ?
Gd3 O4 Gd2 106.4(3) . . ?
Gd1 O4 Gd2 104.8(3) . . ?
C6 O5 Gd2 136.1(7) . . ?
C15 O6 Gd1 136.8(11) . . ?
C12 O7 Gd3 126.9(11) . . ?
C13 O8 Gd2 136.5(7) . . ?
C15 O9 Gd3 138.1(12) . . ?
C12 O10 Gd2 138.5(10) . . ?
O6 C15 O9 126.2(12) . . ?
O6 C15 C16 98.0(12) . . ?
O9 C15 C16 135.8(14) . . ?
N1 C1 C2 119.7(8) . . ?
N1 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
C3 C2 C1 126.4(7) . . ?
C3 C2 H2A 116.8 . . ?
C1 C2 H2A 116.8 . . ?
C2 C3 C4 111.2(6) . . ?
C2 C3 C6 124.3(5) . . ?
C4 C3 C6 124.5(6) . . ?
C3 C4 C5 124.1(7) . . ?
C3 C4 H4A 117.9 . . ?
C5 C4 H4A 117.9 . . ?
N1 C5 C4 122.1(8) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
O3 C6 O5 126.8(7) . . ?
O3 C6 C3 116.2(8) . . ?
O5 C6 C3 117.0(8) . . ?
C1 N1 C5 114.8(7) . . ?
C8 C7 N2 126.6(8) . . ?
C8 C7 H7A 116.7 . . ?
N2 C7 H7A 116.7 . . ?
C7 C8 C9 119.0(7) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 117.2(8) . . ?
C10 C9 C12 120.6(10) . . ?
C8 C9 C12 122.2(8) . . ?
C9 C10 C11 120.6(12) . . ?
C9 C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
N2 C11 C10 124.9(14) . . ?
N2 C11 H11A 117.5 . . ?
C10 C11 H11A 117.5 . . ?
O10 C12 O7 127.6(9) . . ?
O10 C12 C9 117.7(13) . . ?
O7 C12 C9 114.6(12) . . ?
C11 N2 C7 111.5(10) . . ?
C11 N2 Gd2 127.3(7) . 41 ?
C7 N2 Gd2 121.0(6) . 41 ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.47(3) . 26 ?
H14A C14 H14A 140.6 . 26 ?
H14B C14 H14A 61.8 . 26 ?
H14C C14 H14A 50.7 . 26 ?
C13 C14 H14B 109.5(6) . 26 ?
H14A C14 H14B 61.8 . 26 ?
H14B C14 H14B 50.7 . 26 ?
H14C C14 H14B 140.6 . 26 ?
H14A C14 H14B 109.5 26 26 ?
C13 C14 H14C 109.5(5) . 26 ?
H14A C14 H14C 50.7 . 26 ?
H14B C14 H14C 140.6 . 26 ?
H14C C14 H14C 61.8 . 26 ?
H14A C14 H14C 109.5 26 26 ?
H14B C14 H14C 109.5 26 26 ?
O8 C13 O8 124.4(11) 26 . ?
O8 C13 C14 117.6(6) 26 . ?
O8 C13 C14 117.6(6) . . ?
C15 C16 H16C 103.1 . . ?
C15 C16 H16A 121.7 . . ?
H16C C16 H16A 109.5 . . ?
C15 C16 H16B 103.1 . . ?
H16C C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?

_refine_diff_density_max         1.777
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.220




