# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_save_A
_audit_block_doi                 10.5517/ccdc.csd.cc28trsn
_database_code_depnum_ccdc_archive 'CCDC 2110132'
loop_
_audit_author_name
_audit_author_address
qw-Gd
;Soochow University
China
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2022-07-28 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          N/A
_chemical_formula_moiety         Gd(H2O)3[(C6H6NO2)(C6H7NO2)]2Cl3H2O
_chemical_formula_sum            'C24 H48 Cl4 Gd2 N4 O20'
_chemical_formula_weight         1168.96

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.9405(4)
_cell_length_b                   10.7661(4)
_cell_length_c                   11.2466(4)
_cell_angle_alpha                102.2250(10)
_cell_angle_beta                 90.6250(10)
_cell_angle_gamma                115.2960(10)
_cell_volume                     1056.50(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4265
_cell_measurement_theta_min      2.490
_cell_measurement_theta_max      27.509

_exptl_crystal_description       bulk
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      N/A
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   0.781
_exptl_transmission_factor_max   0.902
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    3.440
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS, BRUKER'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  BRUKER
_diffrn_measurement_method       graphite
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33081
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.490
_diffrn_reflns_theta_max         27.509
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4836
_reflns_number_gt                4265
_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.
 
 _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       'Bruker  APEX3'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0271P)²+1.0681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4836
_refine_ls_number_parameters     271
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0257
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0594
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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 0.49320(2) 0.63945(2) 0.64059(2) 0.02620(6) Uani 1 1 d . . . . .
O7 O 0.6441(3) 0.5873(2) 0.4941(2) 0.0284(5) Uani 1 1 d . . . . .
O6 O 0.3515(3) 0.5603(3) 0.7992(2) 0.0332(5) Uani 1 1 d . . . . .
O5 O 0.5529(3) 0.4708(3) 0.7337(2) 0.0348(6) Uani 1 1 d . . . . .
O4 O 0.5659(3) 0.7977(3) 0.5141(2) 0.0354(6) Uani 1 1 d . . . . .
O3 O 0.5195(4) 0.8514(3) 0.7823(3) 0.0468(7) Uani 1 1 d . . . . .
H3A H 0.442902 0.835342 0.815723 0.070 Uiso 1 1 calc R U . . .
O2 O 0.2621(3) 0.6440(3) 0.5849(3) 0.0453(7) Uani 1 1 d . . . . .
H2D H 0.249718 0.632685 0.510504 0.068 Uiso 1 1 calc R U . . .
O1 O 0.7506(3) 0.7705(3) 0.7324(3) 0.0433(7) Uani 1 1 d . . . . .
H1D H 0.758834 0.838740 0.786359 0.065 Uiso 1 1 calc R U . . .
N1 N 0.2592(4) 0.4093(3) 0.9253(3) 0.0354(7) Uani 1 1 d . . . . .
N2 N 0.7589(4) 0.9200(3) 0.4142(3) 0.0398(8) Uani 1 1 d . . . . .
C12 C 0.7330(4) 0.7001(4) 0.4528(3) 0.0283(7) Uani 1 1 d . . . . .
C11 C 0.3567(4) 0.4647(4) 0.8456(3) 0.0305(7) Uani 1 1 d . . . . .
C10 C 0.6821(4) 0.8079(4) 0.4625(3) 0.0305(7) Uani 1 1 d . . . . .
C9 C 0.4624(4) 0.4089(4) 0.8153(3) 0.0312(7) Uani 1 1 d . . . . .
C8 C 0.8629(4) 0.7187(4) 0.4018(4) 0.0391(9) Uani 1 1 d . . . . .
H8A H 0.900423 0.652471 0.398558 0.047 Uiso 1 1 calc R U . . .
C7 C 0.2630(5) 0.3050(5) 0.9759(4) 0.0454(10) Uani 1 1 d . . . . .
H7A H 0.195537 0.270160 1.030923 0.054 Uiso 1 1 calc R U . . .
C6 C 0.8854(5) 0.9345(5) 0.3603(4) 0.0494(11) Uani 1 1 d . . . . .
H6A H 0.935212 1.012113 0.327121 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3624(5) 0.2527(5) 0.9473(4) 0.0474(10) Uani 1 1 d . . . . .
H5A H 0.363313 0.181945 0.982095 0.057 Uiso 1 1 calc R U . . .
C4 C 0.4654(5) 0.3054(4) 0.8645(4) 0.0420(9) Uani 1 1 d . . . . .
H4A H 0.534518 0.269634 0.843845 0.050 Uiso 1 1 calc R U . . .
C3 C 0.9394(5) 0.8380(5) 0.3543(4) 0.0472(10) Uani 1 1 d . . . . .
H3B H 1.026911 0.850339 0.318819 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1477(5) 0.4631(5) 0.9550(4) 0.0525(11) Uani 1 1 d . . . . .
H2A H 0.086336 0.415636 1.011828 0.079 Uiso 1 1 calc R U . . .
H2B H 0.197769 0.562976 0.991148 0.079 Uiso 1 1 calc R U . . .
H2C H 0.085873 0.446025 0.881561 0.079 Uiso 1 1 calc R U . . .
C1 C 0.7016(7) 1.0265(5) 0.4218(5) 0.0657(15) Uani 1 1 d . . . . .
H1A H 0.765711 1.099801 0.384457 0.099 Uiso 1 1 calc R U . . .
H1B H 0.602089 0.982455 0.379655 0.099 Uiso 1 1 calc R U . . .
H1C H 0.699615 1.066649 0.506128 0.099 Uiso 1 1 calc R U . . .
Cl2 Cl 1.02121(13) 0.69267(15) 0.74568(14) 0.0640(3) Uani 1 1 d . . . . .
O1W O 0.7641(4) 0.3966(4) 0.6700(3) 0.0506(8) Uani 1 1 d . . . . .
O2W O 0.8991(5) 1.0092(4) 0.9142(4) 0.0741(11) Uani 1 1 d D . . . .
Cl1 Cl 0.74390(13) 0.17069(12) 0.80543(12) 0.0538(3) Uani 1 1 d . . . . .
O3W O 0.3157(5) 0.8827(5) 0.9247(4) 0.0734(11) Uani 1 1 d . . . . .
H3WA H 0.314(8) 0.851(7) 0.986(6) 0.088 Uiso 1 1 d . U . . .
H1WA H 0.845(7) 0.473(7) 0.688(6) 0.088 Uiso 1 1 d . U . . .
H1WB H 0.762(7) 0.336(7) 0.708(6) 0.088 Uiso 1 1 d . U . . .
H3WB H 0.235(8) 0.822(7) 0.887(6) 0.088 Uiso 1 1 d . U . . .
H2WB H 0.871(7) 1.072(5) 0.896(4) 0.088 Uiso 1 1 d D U . . .
H2WA H 0.893(7) 1.029(6) 0.9951(14) 0.088 Uiso 1 1 d D U . . .
H3AB H 0.568(7) 0.936(7) 0.777(6) 0.088 Uiso 1 1 d . U . . .
H2CD H 0.198(7) 0.648(7) 0.626(6) 0.088 Uiso 1 1 d . U . . .
H1CD H 0.821(7) 0.742(7) 0.725(6) 0.088 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O4 2.333(2) . ?
Gd1 O6 2.359(2) . ?
Gd1 O7 2.379(2) . ?
Gd1 O7 2.379(2) 2_666 ?
Gd1 O2 2.397(3) . ?
Gd1 O3 2.399(3) . ?
Gd1 O1 2.417(3) . ?
Gd1 O5 2.542(2) . ?
Gd1 Gd1 3.9204(3) 2_666 ?
O7 C12 1.343(4) . ?
O6 C11 1.268(4) . ?
O5 C9 1.363(4) . ?
O4 C10 1.271(4) . ?
N1 C11 1.360(4) . ?
N1 C7 1.376(5) . ?
N1 C2 1.467(5) . ?
N2 C10 1.354(4) . ?
N2 C6 1.365(6) . ?
N2 C1 1.472(6) . ?
C12 C8 1.372(5) . ?
C12 C10 1.437(5) . ?
C11 C9 1.428(5) . ?
C9 C4 1.357(5) . ?
C8 C3 1.407(6) . ?
C7 C5 1.343(6) . ?
C6 C3 1.348(7) . ?
C5 C4 1.410(6) . ?

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
O4 Gd1 O6 147.74(9) . . ?
O4 Gd1 O7 68.72(8) . . ?
O6 Gd1 O7 143.38(8) . . ?
O4 Gd1 O7 105.04(9) . 2_666 ?
O6 Gd1 O7 90.15(9) . 2_666 ?
O7 Gd1 O7 69.02(9) . 2_666 ?
O4 Gd1 O2 77.82(10) . . ?
O6 Gd1 O2 78.02(10) . . ?
O7 Gd1 O2 123.06(9) . . ?
O7 Gd1 O2 77.44(10) 2_666 . ?
O4 Gd1 O3 79.52(10) . . ?
O6 Gd1 O3 75.22(10) . . ?
O7 Gd1 O3 133.78(9) . . ?
O7 Gd1 O3 154.59(10) 2_666 . ?
O2 Gd1 O3 79.23(11) . . ?
O4 Gd1 O1 84.20(10) . . ?
O6 Gd1 O1 105.91(10) . . ?
O7 Gd1 O1 72.84(9) . . ?
O7 Gd1 O1 133.59(9) 2_666 . ?
O2 Gd1 O1 147.78(11) . . ?
O3 Gd1 O1 71.29(11) . . ?
O4 Gd1 O5 146.57(9) . . ?
O6 Gd1 O5 64.50(8) . . ?
O7 Gd1 O5 80.72(8) . . ?
O7 Gd1 O5 74.85(8) 2_666 . ?
O2 Gd1 O5 132.60(10) . . ?
O3 Gd1 O5 115.25(10) . . ?
O1 Gd1 O5 73.80(9) . . ?
O4 Gd1 Gd1 86.41(6) . 2_666 ?
O6 Gd1 Gd1 119.25(6) . 2_666 ?
O7 Gd1 Gd1 34.51(6) . 2_666 ?
O7 Gd1 Gd1 34.51(6) 2_666 2_666 ?
O2 Gd1 Gd1 101.48(8) . 2_666 ?
O3 Gd1 Gd1 165.46(7) . 2_666 ?
O1 Gd1 Gd1 103.85(7) . 2_666 ?
O5 Gd1 Gd1 75.14(6) . 2_666 ?
C12 O7 Gd1 112.8(2) . . ?
C12 O7 Gd1 121.7(2) . 2_666 ?
Gd1 O7 Gd1 110.97(9) . 2_666 ?
C11 O6 Gd1 122.9(2) . . ?
C9 O5 Gd1 117.7(2) . . ?
C10 O4 Gd1 114.7(2) . . ?
C11 N1 C7 121.6(4) . . ?
C11 N1 C2 117.9(3) . . ?
C7 N1 C2 120.6(3) . . ?
C10 N2 C6 121.5(4) . . ?
C10 N2 C1 117.7(4) . . ?
C6 N2 C1 120.8(4) . . ?
O7 C12 C8 126.1(3) . . ?
O7 C12 C10 115.1(3) . . ?
C8 C12 C10 118.8(3) . . ?
O6 C11 N1 120.9(3) . . ?
O6 C11 C9 121.9(3) . . ?
N1 C11 C9 117.2(3) . . ?
O4 C10 N2 120.5(3) . . ?
O4 C10 C12 120.7(3) . . ?
N2 C10 C12 118.8(3) . . ?
C4 C9 O5 126.6(4) . . ?
C4 C9 C11 121.2(4) . . ?
O5 C9 C11 112.2(3) . . ?
C12 C8 C3 119.9(4) . . ?
C5 C7 N1 121.1(4) . . ?
C3 C6 N2 121.0(4) . . ?
C7 C5 C4 119.8(4) . . ?
C9 C4 C5 119.1(4) . . ?
C6 C3 C8 119.8(4) . . ?

_refine_diff_density_max         1.756
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.103



