# Electronic Supplementary Material (ESI) 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_mtx017
_database_code_depnum_ccdc_archive 'CCDC 2235393'
loop_
_audit_author_name
_audit_author_address
'Toni Grell'
;University of Milan, Department of Chemistry
Italy
;
_audit_update_record             
;
2023-01-30 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT480_mtx017              
;
RESPONSE:
Probably no hydrogen bond present and due to coincidental packing of 
the guanidinium ion.
;
_vrf_PLAT971_mtx017              
;
RESPONSE:
Correct. No indications for unassigned atoms or other deficiencies in 
the model.
;
_vrf_PLAT975_mtx017              
;
RESPONSE:
Correct. No indications for unassigned atoms or other deficiencies in 
the model.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        n/a
_chemical_name_common            n/a
_chemical_melting_point          'Not measured'
_chemical_formula_moiety         'C15 H18 Gd N2 O12, 3(C H6 N3), 2(H2 O)'
_chemical_formula_sum            'C18 H40 Gd N11 O14'
_chemical_formula_weight         791.86

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0882(2)
_cell_length_b                   14.8564(2)
_cell_length_c                   20.7254(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.4430(10)
_cell_angle_gamma                90
_cell_volume                     3092.20(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    44595
_cell_measurement_theta_min      1.9830
_cell_measurement_theta_max      31.3860

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.225
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.70031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63512
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.689
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7674
_reflns_number_gt                6971
_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       'APEX-II (Bruker, 2004)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2015 (Sheldrick, 2015)'
_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)+(0.0312P)²+3.2183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7674
_refine_ls_number_parameters     485
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_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
C9 C 0.1414(2) 0.41748(17) 0.08920(12) 0.0284(5) Uani 1 1 d . . . . .
C8 C 0.0222(2) 0.35277(18) 0.09300(14) 0.0326(5) Uani 1 1 d . . . . .
H2A H -0.011838 0.359085 0.134988 0.039 Uiso 1 1 calc R U . . .
H2B H -0.048364 0.369328 0.060090 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1694(3) 0.17310(19) -0.00499(12) 0.0322(5) Uani 1 1 d . . . . .
C10 C 0.0575(3) 0.2361(2) 0.01251(13) 0.0357(6) Uani 1 1 d . . . . .
H4A H 0.063760 0.292169 -0.010958 0.043 Uiso 1 1 calc R U . . .
H4B H -0.027500 0.208749 -0.001899 0.043 Uiso 1 1 calc R U . . .
C2 C -0.0303(2) 0.19416(18) 0.11686(14) 0.0322(5) Uani 1 1 d . . . . .
H5A H -0.117888 0.194516 0.093138 0.039 Uiso 1 1 calc R U . . .
H5B H -0.039361 0.216834 0.160110 0.039 Uiso 1 1 calc R U . . .
C3 C 0.0208(2) 0.09712(17) 0.12192(12) 0.0288(5) Uani 1 1 d . . . . .
H6 H 0.012240 0.068549 0.079108 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0490(3) 0.0395(2) 0.17068(15) 0.0387(6) Uani 1 1 d . . . . .
H7A H -0.124576 0.007387 0.149285 0.046 Uiso 1 1 calc R U . . .
H7B H -0.079050 0.076396 0.205059 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0620(3) -0.02666(19) 0.19740(15) 0.0394(6) Uani 1 1 d . . . . .
H8A H 0.046951 -0.047334 0.240489 0.047 Uiso 1 1 calc R U . . .
H8B H 0.066271 -0.078405 0.169120 0.047 Uiso 1 1 calc R U . . .
C6 C 0.1915(3) 0.03009(17) 0.19896(13) 0.0309(5) Uani 1 1 d . . . . .
H9 H 0.265944 -0.007736 0.188279 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2278(3) 0.07945(19) 0.26269(13) 0.0334(5) Uani 1 1 d . . . . .
H10A H 0.150664 0.112383 0.274460 0.040 Uiso 1 1 calc R U . . .
H10B H 0.251794 0.035729 0.296559 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2245(2) 0.28218(18) 0.29232(13) 0.0297(5) Uani 1 1 d . . . . .
C14 C 0.3359(3) 0.2131(2) 0.31100(12) 0.0330(6) Uani 1 1 d . . . . .
H12A H 0.420793 0.244010 0.317996 0.040 Uiso 1 1 calc R U . . .
H12B H 0.319127 0.183459 0.351119 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5255(2) 0.07417(18) 0.19840(12) 0.0295(5) Uani 1 1 d . . . . .
C12 C 0.4741(3) 0.0970(2) 0.26419(12) 0.0330(6) Uani 1 1 d . . . . .
H14A H 0.466248 0.041651 0.288384 0.040 Uiso 1 1 calc R U . . .
H14B H 0.539270 0.134694 0.288687 0.040 Uiso 1 1 calc R U . . .
C1 C 0.5728(2) 0.30645(17) 0.13951(12) 0.0266(5) Uani 1 1 d . . . . .
C16 C 0.6654(3) 0.0819(2) -0.00199(13) 0.0355(6) Uani 1 1 d . . . . .
C17 C 0.5455(3) 0.41670(18) -0.04767(12) 0.0311(5) Uani 1 1 d . . . . .
C18 C 0.8187(3) 0.3151(2) 0.31054(13) 0.0346(6) Uani 1 1 d . . . . .
N1 N 0.0603(2) 0.25659(14) 0.08339(10) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.34224(19) 0.14430(15) 0.25865(9) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.6473(4) 0.0329(2) 0.04959(14) 0.0570(8) Uani 1 1 d D . . . .
N4 N 0.7223(3) 0.04523(19) -0.05188(13) 0.0456(6) Uani 1 1 d D . . . .
N5 N 0.6315(3) 0.1704(2) -0.00521(15) 0.0517(7) Uani 1 1 d D . . . .
N6 N 0.4377(3) 0.37364(19) -0.02999(12) 0.0398(5) Uani 1 1 d D . . . .
N7 N 0.5391(3) 0.46676(19) -0.10194(12) 0.0426(6) Uani 1 1 d D . . . .
N8 N 0.6637(2) 0.40717(19) -0.01151(13) 0.0419(6) Uani 1 1 d D . . . .
N9 N 0.8745(3) 0.3101(2) 0.25429(13) 0.0456(6) Uani 1 1 d D . . . .
N10 N 0.8966(3) 0.3181(2) 0.36674(13) 0.0481(7) Uani 1 1 d D . . . .
N11 N 0.6855(2) 0.3141(2) 0.31025(12) 0.0436(6) Uani 1 1 d D . . . .
O5 O 0.25874(17) 0.38388(13) 0.10180(10) 0.0345(4) Uani 1 1 d . . . . .
O6 O 0.1171(2) 0.49923(13) 0.07649(11) 0.0416(5) Uani 1 1 d . . . . .
O7 O 0.27472(19) 0.16711(14) 0.03449(9) 0.0359(4) Uani 1 1 d . . . . .
O8 O 0.1549(3) 0.13182(17) -0.05877(10) 0.0514(6) Uani 1 1 d . . . . .
O4 O 0.16230(17) 0.09956(12) 0.14839(9) 0.0297(4) Uani 1 1 d . . . . .
O11 O 0.19103(19) 0.29575(14) 0.23186(9) 0.0346(4) Uani 1 1 d . . . . .
O12 O 0.1744(2) 0.32267(15) 0.33858(10) 0.0425(5) Uani 1 1 d . . . . .
O9 O 0.45841(17) 0.10259(12) 0.14624(8) 0.0298(4) Uani 1 1 d . . . . .
O10 O 0.6316(2) 0.02999(19) 0.19920(11) 0.0549(6) Uani 1 1 d . . . . .
O2 O 0.51340(17) 0.30268(14) 0.19332(9) 0.0335(4) Uani 1 1 d . . . . .
O1 O 0.50382(19) 0.27619(12) 0.08683(8) 0.0292(4) Uani 1 1 d . . . . .
O3 O 0.69119(18) 0.33731(15) 0.13735(10) 0.0410(5) Uani 1 1 d . . . . .
O13 O 0.7205(2) 0.51290(18) 0.18123(12) 0.0503(6) Uani 1 1 d D . . . .
O14 O 0.8513(3) 0.5813(2) 0.07649(14) 0.0641(7) Uani 1 1 d D . . . .
Gd1 Gd 0.31074(2) 0.23165(2) 0.14211(2) 0.02111(4) Uani 1 1 d . . . . .
H3C H 0.608(4) 0.053(3) 0.0825(16) 0.087(15) Uiso 1 1 d D . . . .
H3D H 0.677(4) -0.0217(15) 0.0541(18) 0.052(11) Uiso 1 1 d D . . . .
H4C H 0.719(3) 0.074(2) -0.0880(12) 0.045(9) Uiso 1 1 d D . . . .
H4D H 0.726(5) -0.0125(14) -0.057(2) 0.086(15) Uiso 1 1 d D . . . .
H5C H 0.590(4) 0.183(3) 0.0277(15) 0.071(13) Uiso 1 1 d D . . . .
H5D H 0.648(5) 0.200(3) -0.0402(17) 0.088(17) Uiso 1 1 d D . . . .
H6C H 0.361(2) 0.392(2) -0.0473(15) 0.040(9) Uiso 1 1 d D . . . .
H6D H 0.443(3) 0.348(2) 0.0075(10) 0.037(8) Uiso 1 1 d D . . . .
H7C H 0.461(2) 0.467(3) -0.1242(18) 0.064(12) Uiso 1 1 d D . . . .
H7D H 0.606(3) 0.505(2) -0.1049(18) 0.056(11) Uiso 1 1 d D . . . .
H8C H 0.729(3) 0.436(2) -0.0262(18) 0.058(11) Uiso 1 1 d D . . . .
H8D H 0.659(4) 0.383(3) 0.0273(12) 0.063(12) Uiso 1 1 d D . . . .
H9C H 0.825(3) 0.314(3) 0.2180(12) 0.057(11) Uiso 1 1 d D . . . .
H9D H 0.9600(19) 0.316(3) 0.2554(18) 0.056(11) Uiso 1 1 d D . . . .
H10C H 0.980(2) 0.324(3) 0.362(2) 0.067(12) Uiso 1 1 d D . . . .
H10D H 0.867(4) 0.326(3) 0.4043(12) 0.064(12) Uiso 1 1 d D . . . .
H11C H 0.635(4) 0.315(3) 0.2725(13) 0.070(13) Uiso 1 1 d D . . . .
H11D H 0.654(4) 0.318(3) 0.3482(12) 0.056(11) Uiso 1 1 d D . . . .
H13C H 0.718(5) 0.4592(16) 0.169(2) 0.080(15) Uiso 1 1 d D . . . .
H13D H 0.759(4) 0.517(3) 0.2187(12) 0.068(13) Uiso 1 1 d D . . . .
H14C H 0.821(3) 0.563(3) 0.1104(13) 0.050(10) Uiso 1 1 d D . . . .
H14D H 0.926(3) 0.556(3) 0.079(2) 0.075(14) Uiso 1 1 d D . . . .


_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
C9 O6 1.262(3) . ?
C9 O5 1.289(3) . ?
C9 C8 1.547(4) . ?
C8 N1 1.498(3) . ?
C8 H2A 0.9700 . ?
C8 H2B 0.9700 . ?
C11 O8 1.268(3) . ?
C11 O7 1.281(3) . ?
C11 C10 1.536(4) . ?
C10 N1 1.498(3) . ?
C10 H4A 0.9700 . ?
C10 H4B 0.9700 . ?
C2 N1 1.515(3) . ?
C2 C3 1.531(4) . ?
C2 H5A 0.9700 . ?
C2 H5B 0.9700 . ?
C3 O4 1.480(3) . ?
C3 C4 1.545(4) . ?
C3 H6 0.9800 . ?
C4 C5 1.552(4) . ?
C4 H7A 0.9700 . ?
C4 H7B 0.9700 . ?
C5 C6 1.552(4) . ?
C5 H8A 0.9700 . ?
C5 H8B 0.9700 . ?
C6 O4 1.481(3) . ?
C6 C7 1.525(4) . ?
C6 H9 0.9800 . ?
C7 N2 1.512(3) . ?
C7 H10A 0.9700 . ?
C7 H10B 0.9700 . ?
C15 O12 1.276(3) . ?
C15 O11 1.282(3) . ?
C15 C14 1.544(4) . ?
C14 N2 1.496(3) . ?
C14 H12A 0.9700 . ?
C14 H12B 0.9700 . ?
C13 O10 1.255(3) . ?
C13 O9 1.291(3) . ?
C13 C12 1.542(3) . ?
C12 N2 1.499(3) . ?
C12 H14A 0.9700 . ?
C12 H14B 0.9700 . ?
C1 O3 1.284(3) . ?
C1 O2 1.316(3) . ?
C1 O1 1.317(3) . ?
C1 Gd1 2.873(2) . ?
C16 N3 1.320(4) . ?
C16 N4 1.344(4) . ?
C16 N5 1.358(4) . ?
C17 N6 1.342(4) . ?
C17 N7 1.345(4) . ?
C17 N8 1.355(4) . ?
C18 N10 1.342(4) . ?
C18 N11 1.343(4) . ?
C18 N9 1.344(4) . ?
N1 Gd1 2.724(2) . ?
N2 Gd1 2.734(2) . ?
N3 H3C 0.875(19) . ?
N3 H3D 0.869(18) . ?
N4 H4C 0.863(18) . ?
N4 H4D 0.866(19) . ?
N5 H5C 0.859(19) . ?
N5 H5D 0.880(19) . ?
N6 H6C 0.865(18) . ?
N6 H6D 0.865(18) . ?
N7 H7C 0.877(19) . ?
N7 H7D 0.887(18) . ?
N8 H8C 0.865(18) . ?
N8 H8D 0.886(19) . ?
N9 H9C 0.865(18) . ?
N9 H9D 0.865(18) . ?
N10 H10C 0.866(19) . ?
N10 H10D 0.865(19) . ?
N11 H11C 0.892(19) . ?
N11 H11D 0.875(18) . ?
O5 Gd1 2.4505(18) . ?
O7 Gd1 2.4234(18) . ?
O4 Gd1 2.4793(17) . ?
O11 Gd1 2.5002(18) . ?
O9 Gd1 2.4245(17) . ?
O2 Gd1 2.4511(17) . ?
O1 Gd1 2.4429(18) . ?
O13 H13C 0.835(19) . ?
O13 H13D 0.836(19) . ?
O14 H14C 0.835(18) . ?
O14 H14D 0.833(19) . ?

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 C9 O5 124.8(2) . . ?
O6 C9 C8 118.2(2) . . ?
O5 C9 C8 116.9(2) . . ?
N1 C8 C9 112.1(2) . . ?
N1 C8 H2A 109.2 . . ?
C9 C8 H2A 109.2 . . ?
N1 C8 H2B 109.2 . . ?
C9 C8 H2B 109.2 . . ?
H2A C8 H2B 107.9 . . ?
O8 C11 O7 123.2(3) . . ?
O8 C11 C10 118.4(2) . . ?
O7 C11 C10 118.4(2) . . ?
N1 C10 C11 114.2(2) . . ?
N1 C10 H4A 108.7 . . ?
C11 C10 H4A 108.7 . . ?
N1 C10 H4B 108.7 . . ?
C11 C10 H4B 108.7 . . ?
H4A C10 H4B 107.6 . . ?
N1 C2 C3 113.2(2) . . ?
N1 C2 H5A 108.9 . . ?
C3 C2 H5A 108.9 . . ?
N1 C2 H5B 108.9 . . ?
C3 C2 H5B 108.9 . . ?
H5A C2 H5B 107.8 . . ?
O4 C3 C2 107.98(19) . . ?
O4 C3 C4 104.8(2) . . ?
C2 C3 C4 113.3(2) . . ?
O4 C3 H6 110.2 . . ?
C2 C3 H6 110.2 . . ?
C4 C3 H6 110.2 . . ?
C3 C4 C5 103.0(2) . . ?
C3 C4 H7A 111.2 . . ?
C5 C4 H7A 111.2 . . ?
C3 C4 H7B 111.2 . . ?
C5 C4 H7B 111.2 . . ?
H7A C4 H7B 109.1 . . ?
C6 C5 C4 103.9(2) . . ?
C6 C5 H8A 111.0 . . ?
C4 C5 H8A 111.0 . . ?
C6 C5 H8B 111.0 . . ?
C4 C5 H8B 111.0 . . ?
H8A C5 H8B 109.0 . . ?
O4 C6 C7 107.1(2) . . ?
O4 C6 C5 104.7(2) . . ?
C7 C6 C5 114.3(2) . . ?
O4 C6 H9 110.2 . . ?
C7 C6 H9 110.2 . . ?
C5 C6 H9 110.2 . . ?
N2 C7 C6 112.4(2) . . ?
N2 C7 H10A 109.1 . . ?
C6 C7 H10A 109.1 . . ?
N2 C7 H10B 109.1 . . ?
C6 C7 H10B 109.1 . . ?
H10A C7 H10B 107.9 . . ?
O12 C15 O11 125.0(2) . . ?
O12 C15 C14 117.1(2) . . ?
O11 C15 C14 117.9(2) . . ?
N2 C14 C15 110.6(2) . . ?
N2 C14 H12A 109.5 . . ?
C15 C14 H12A 109.5 . . ?
N2 C14 H12B 109.5 . . ?
C15 C14 H12B 109.5 . . ?
H12A C14 H12B 108.1 . . ?
O10 C13 O9 124.1(2) . . ?
O10 C13 C12 117.5(2) . . ?
O9 C13 C12 118.4(2) . . ?
N2 C12 C13 113.9(2) . . ?
N2 C12 H14A 108.8 . . ?
C13 C12 H14A 108.8 . . ?
N2 C12 H14B 108.8 . . ?
C13 C12 H14B 108.8 . . ?
H14A C12 H14B 107.7 . . ?
O3 C1 O2 123.0(2) . . ?
O3 C1 O1 120.9(2) . . ?
O2 C1 O1 116.2(2) . . ?
O3 C1 Gd1 177.95(19) . . ?
O2 C1 Gd1 58.27(12) . . ?
O1 C1 Gd1 57.91(12) . . ?
N3 C16 N4 120.1(3) . . ?
N3 C16 N5 121.3(3) . . ?
N4 C16 N5 118.6(3) . . ?
N6 C17 N7 121.1(3) . . ?
N6 C17 N8 119.5(3) . . ?
N7 C17 N8 119.4(3) . . ?
N10 C18 N11 120.5(3) . . ?
N10 C18 N9 119.7(3) . . ?
N11 C18 N9 119.8(3) . . ?
C8 N1 C10 110.1(2) . . ?
C8 N1 C2 110.47(19) . . ?
C10 N1 C2 111.6(2) . . ?
C8 N1 Gd1 108.00(15) . . ?
C10 N1 Gd1 109.92(15) . . ?
C2 N1 Gd1 106.62(14) . . ?
C14 N2 C12 111.29(19) . . ?
C14 N2 C7 108.06(19) . . ?
C12 N2 C7 111.9(2) . . ?
C14 N2 Gd1 107.88(15) . . ?
C12 N2 Gd1 108.55(14) . . ?
C7 N2 Gd1 109.03(14) . . ?
C16 N3 H3C 124(3) . . ?
C16 N3 H3D 122(3) . . ?
H3C N3 H3D 114(4) . . ?
C16 N4 H4C 119(2) . . ?
C16 N4 H4D 122(3) . . ?
H4C N4 H4D 113(4) . . ?
C16 N5 H5C 109(3) . . ?
C16 N5 H5D 118(4) . . ?
H5C N5 H5D 134(5) . . ?
C17 N6 H6C 117(2) . . ?
C17 N6 H6D 118(2) . . ?
H6C N6 H6D 119(3) . . ?
C17 N7 H7C 115(3) . . ?
C17 N7 H7D 116(2) . . ?
H7C N7 H7D 128(4) . . ?
C17 N8 H8C 115(3) . . ?
C17 N8 H8D 115(3) . . ?
H8C N8 H8D 129(4) . . ?
C18 N9 H9C 120(3) . . ?
C18 N9 H9D 118(3) . . ?
H9C N9 H9D 121(4) . . ?
C18 N10 H10C 114(3) . . ?
C18 N10 H10D 124(3) . . ?
H10C N10 H10D 121(4) . . ?
C18 N11 H11C 119(3) . . ?
C18 N11 H11D 116(3) . . ?
H11C N11 H11D 124(4) . . ?
C9 O5 Gd1 126.12(16) . . ?
C11 O7 Gd1 127.11(17) . . ?
C3 O4 C6 111.44(18) . . ?
C3 O4 Gd1 124.47(14) . . ?
C6 O4 Gd1 120.55(14) . . ?
C15 O11 Gd1 124.48(16) . . ?
C13 O9 Gd1 124.05(16) . . ?
C1 O2 Gd1 94.55(14) . . ?
C1 O1 Gd1 94.92(14) . . ?
H13C O13 H13D 110(4) . . ?
H14C O14 H14D 102(4) . . ?
O7 Gd1 O9 75.97(6) . . ?
O7 Gd1 O1 74.46(6) . . ?
O9 Gd1 O1 73.52(6) . . ?
O7 Gd1 O5 92.45(7) . . ?
O9 Gd1 O5 148.52(6) . . ?
O1 Gd1 O5 75.20(6) . . ?
O7 Gd1 O2 127.95(6) . . ?
O9 Gd1 O2 80.84(7) . . ?
O1 Gd1 O2 54.34(6) . . ?
O5 Gd1 O2 83.86(7) . . ?
O7 Gd1 O4 72.34(6) . . ?
O9 Gd1 O4 75.19(6) . . ?
O1 Gd1 O4 138.72(6) . . ?
O5 Gd1 O4 129.61(6) . . ?
O2 Gd1 O4 143.24(6) . . ?
O7 Gd1 O11 142.62(6) . . ?
O9 Gd1 O11 127.84(6) . . ?
O1 Gd1 O11 135.12(6) . . ?
O5 Gd1 O11 78.42(7) . . ?
O2 Gd1 O11 87.47(6) . . ?
O4 Gd1 O11 85.74(6) . . ?
O7 Gd1 N1 65.85(6) . . ?
O9 Gd1 N1 131.62(6) . . ?
O1 Gd1 N1 120.04(6) . . ?
O5 Gd1 N1 64.06(6) . . ?
O2 Gd1 N1 146.63(7) . . ?
O4 Gd1 N1 65.91(6) . . ?
O11 Gd1 N1 77.73(6) . . ?
O7 Gd1 N2 128.33(7) . . ?
O9 Gd1 N2 64.78(6) . . ?
O1 Gd1 N2 120.79(6) . . ?
O5 Gd1 N2 137.95(6) . . ?
O2 Gd1 N2 78.44(6) . . ?
O4 Gd1 N2 66.30(6) . . ?
O11 Gd1 N2 63.09(6) . . ?
N1 Gd1 N2 118.98(6) . . ?
O7 Gd1 C1 101.17(7) . . ?
O9 Gd1 C1 75.12(7) . . ?
O1 Gd1 C1 27.17(6) . . ?
O5 Gd1 C1 78.71(7) . . ?
O2 Gd1 C1 27.18(6) . . ?
O4 Gd1 C1 150.30(7) . . ?
O11 Gd1 C1 112.14(7) . . ?
N1 Gd1 C1 139.04(7) . . ?
N2 Gd1 C1 99.80(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C9 C8 N1 158.5(2) . . . . ?
O5 C9 C8 N1 -24.0(3) . . . . ?
O8 C11 C10 N1 160.2(2) . . . . ?
O7 C11 C10 N1 -22.0(4) . . . . ?
N1 C2 C3 O4 49.4(3) . . . . ?
N1 C2 C3 C4 164.9(2) . . . . ?
O4 C3 C4 C5 -30.5(3) . . . . ?
C2 C3 C4 C5 -147.9(2) . . . . ?
C3 C4 C5 C6 34.8(3) . . . . ?
C4 C5 C6 O4 -26.1(3) . . . . ?
C4 C5 C6 C7 90.7(3) . . . . ?
O4 C6 C7 N2 -56.1(3) . . . . ?
C5 C6 C7 N2 -171.5(2) . . . . ?
O12 C15 C14 N2 154.7(2) . . . . ?
O11 C15 C14 N2 -26.5(3) . . . . ?
O10 C13 C12 N2 -176.0(3) . . . . ?
O9 C13 C12 N2 5.0(4) . . . . ?
C9 C8 N1 C10 -82.7(3) . . . . ?
C9 C8 N1 C2 153.5(2) . . . . ?
C9 C8 N1 Gd1 37.3(2) . . . . ?
C11 C10 N1 C8 142.0(2) . . . . ?
C11 C10 N1 C2 -94.9(3) . . . . ?
C11 C10 N1 Gd1 23.2(3) . . . . ?
C3 C2 N1 C8 -167.3(2) . . . . ?
C3 C2 N1 C10 69.8(3) . . . . ?
C3 C2 N1 Gd1 -50.2(2) . . . . ?
C15 C14 N2 C12 160.6(2) . . . . ?
C15 C14 N2 C7 -76.1(3) . . . . ?
C15 C14 N2 Gd1 41.6(2) . . . . ?
C13 C12 N2 C14 -143.5(2) . . . . ?
C13 C12 N2 C7 95.4(3) . . . . ?
C13 C12 N2 Gd1 -25.0(3) . . . . ?
C6 C7 N2 C14 158.0(2) . . . . ?
C6 C7 N2 C12 -79.1(3) . . . . ?
C6 C7 N2 Gd1 41.0(2) . . . . ?
O6 C9 O5 Gd1 170.4(2) . . . . ?
C8 C9 O5 Gd1 -6.8(3) . . . . ?
O8 C11 O7 Gd1 -174.7(2) . . . . ?
C10 C11 O7 Gd1 7.7(3) . . . . ?
C2 C3 O4 C6 135.8(2) . . . . ?
C4 C3 O4 C6 14.8(3) . . . . ?
C2 C3 O4 Gd1 -22.9(3) . . . . ?
C4 C3 O4 Gd1 -143.90(17) . . . . ?
C7 C6 O4 C3 -114.6(2) . . . . ?
C5 C6 O4 C3 7.2(3) . . . . ?
C7 C6 O4 Gd1 45.1(2) . . . . ?
C5 C6 O4 Gd1 166.84(16) . . . . ?
O12 C15 O11 Gd1 171.28(19) . . . . ?
C14 C15 O11 Gd1 -7.3(3) . . . . ?
O10 C13 O9 Gd1 -154.8(2) . . . . ?
C12 C13 O9 Gd1 24.1(3) . . . . ?
O3 C1 O2 Gd1 -178.1(2) . . . . ?
O1 C1 O2 Gd1 1.7(2) . . . . ?
O3 C1 O1 Gd1 178.1(2) . . . . ?
O2 C1 O1 Gd1 -1.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N4 H4C O12 0.863(18) 2.17(2) 3.005(3) 162(3) 4_665 yes
N5 H5C O1 0.859(19) 2.09(3) 2.870(3) 151(4) . yes
N6 H6D O1 0.865(18) 2.00(2) 2.845(3) 164(3) . yes
N6 H6C O14 0.865(18) 2.207(19) 3.057(4) 167(3) 3_665 yes
N7 H7D O5 0.887(18) 2.14(2) 3.013(3) 167(4) 3_665 yes
N7 H7C O13 0.877(19) 2.10(2) 2.973(4) 172(4) 3_665 yes
N8 H8C O6 0.865(18) 2.17(2) 3.033(3) 172(4) 3_665 yes
N9 H9C O3 0.865(18) 2.08(2) 2.934(3) 172(4) . yes
N10 H10C O12 0.866(19) 2.06(2) 2.917(3) 171(4) 1_655 yes
N11 H11C O2 0.892(19) 1.96(2) 2.849(3) 173(4) . yes
N11 H11D O8 0.875(18) 2.07(2) 2.876(3) 153(4) 4_666 yes
O13 H13C O3 0.835(19) 1.94(2) 2.769(3) 174(5) . yes
O13 H13D O10 0.836(19) 1.95(2) 2.780(3) 172(4) 2_655 yes
O14 H14C O13 0.835(18) 2.01(2) 2.833(4) 170(4) . yes
O14 H14D O6 0.833(19) 2.12(2) 2.946(3) 175(5) 1_655 yes

_refine_diff_density_max         1.614
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.105

