# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_d
_database_code_depnum_ccdc_archive 'CCDC 1556297'
_audit_update_record             
;
2017-07-20 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H124 Gd8 N12 Ni6 O74 S12'
_chemical_formula_weight         4336.80

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   17.551(4)
_cell_length_b                   17.551(4)
_cell_length_c                   12.722(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3394.0(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    10118
_cell_measurement_theta_min      2.0875
_cell_measurement_theta_max      27.4700

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            green-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1300
_exptl_crystal_size_min          0.0400
_exptl_absorpt_coefficient_mu    4.943
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6902
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            26140
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.820
_diffrn_reflns_theta_max         25.993
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4414
_reflns_number_gt                3318
_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.
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.002 -0.002 0.000 948 205 ' '
_platon_squeeze_details          
;
The 4 hydroxyl anions and 18 water guest molecules have been included into the formula on the 
basis of these calculations, as well as the EA and TGA analyses
;

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'DIAMOND. Version 3.2. Crystal Impact'
_computing_publication_material  'Windows Word 2010'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1158P)²+9.3347P] 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         4414
_refine_ls_number_parameters     244
_refine_ls_number_restraints     272
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.2068
_refine_ls_wR_factor_gt          0.1928
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.153
_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
Gd1 Gd 0.20872(3) 0.53859(3) 0.10185(5) 0.0581(2) Uani 1 1 d . U . . .
Gd2 Gd 0.333333 0.666667 -0.14331(8) 0.0584(3) Uani 1 3 d S TU P . .
Ni1 Ni 0.10870(8) 0.87835(8) 0.51401(10) 0.0477(3) Uani 1 1 d . . . . .
S1 S -0.02532(18) 0.73973(19) 0.5967(2) 0.0593(7) Uani 1 1 d . . . . .
S2 S 0.12863(16) 1.00725(16) 0.6161(2) 0.0484(6) Uani 1 1 d . . . . .
N1 N 0.0943(6) 0.7619(6) 0.4647(7) 0.0687(19) Uani 1 1 d D U . . .
N2 N 0.1818(6) 0.8968(6) 0.6474(7) 0.072(2) Uani 1 1 d D U . . .
O1 O 0.1473(7) 0.5767(7) 0.2467(9) 0.101(2) Uani 1 1 d . U . . .
O2 O 0.2081(6) 0.7192(6) 0.2154(8) 0.084(2) Uani 1 1 d . U . . .
O3 O 0.3204(13) 0.8571(10) 0.9434(13) 0.168(7) Uani 1 1 d . . . . .
O4 O 0.3059(15) 0.7792(13) 0.8075(11) 0.186(9) Uani 1 1 d . . . . .
O5 O 0.3368(5) 0.5765(5) -0.0046(6) 0.0556(17) Uani 1 1 d . . . . .
H5A H 0.339467 0.532331 -0.026947 0.067 Uiso 1 1 d R U . . .
O6 O 0.333333 0.666667 0.1671(11) 0.054(3) Uani 1 3 d S T P . .
H6A H 0.333333 0.666667 0.228424 0.065 Uiso 1 3 d R U P . .
O7 O 0.0699(7) 0.5363(4) 0.0787(5) 0.143(4) Uani 1 1 d . U . . .
H7A H 0.062978 0.576876 0.052184 0.171 Uiso 1 1 d R U . . .
H7B H 0.019418 0.490406 0.075274 0.172 Uiso 1 1 d DR U . . .
O8 O 0.0862(8) 0.3993(8) 0.1712(11) 0.126(3) Uani 1 1 d . U . . .
H8A H 0.089774 0.374580 0.227685 0.151 Uiso 1 1 d R U . . .
H8B H 0.036834 0.371470 0.144675 0.151 Uiso 1 1 d R U . . .
O9 O 0.1939(9) 0.3900(9) 0.0453(12) 0.150(4) Uani 1 1 d . U . . .
H9A H 0.145018 0.355714 0.075307 0.180 Uiso 1 1 d R U . . .
H9B H 0.210397 0.363974 0.002417 0.180 Uiso 1 1 d R U . . .
O10 O 0.333333 0.666667 -0.3454(16) 0.109(4) Uani 1 3 d S TU P . .
H10A H 0.291970 0.624170 -0.378299 0.131 Uiso 0.3333 1 d R U P . .
H10B H 0.374700 0.709160 -0.378299 0.131 Uiso 0.3333 1 d R U P . .
C1 C 0.1573(8) 0.6517(8) 0.2610(13) 0.078(4) Uani 1 1 d . . . . .
C2 C 0.1103(8) 0.6635(8) 0.3544(9) 0.078(2) Uani 1 1 d D U . . .
C3 C 0.0355(7) 0.5937(7) 0.4003(10) 0.078(2) Uani 1 1 d D U . . .
H3 H 0.014882 0.535973 0.378820 0.093 Uiso 1 1 calc R U . . .
C4 C -0.0073(7) 0.6134(8) 0.4796(9) 0.077(2) Uani 1 1 d D U . . .
H4 H -0.057185 0.568627 0.511919 0.092 Uiso 1 1 calc R U . . .
C5 C 0.0247(7) 0.6989(7) 0.5089(8) 0.068(2) Uani 1 1 d D U . . .
C6 C 0.1385(7) 0.7456(7) 0.3866(9) 0.074(2) Uani 1 1 d D U . . .
H6 H 0.188160 0.792095 0.356157 0.089 Uiso 1 1 calc R U . . .
C7 C 0.3001(14) 0.8349(15) 0.8471(16) 0.121(7) Uani 1 1 d . . . . .
C8 C 0.2641(7) 0.8878(9) 0.7907(10) 0.082(3) Uani 1 1 d D U . . .
C9 C 0.2192(7) 0.8544(7) 0.6979(9) 0.079(2) Uani 1 1 d D U . . .
H9 H 0.214164 0.803288 0.669436 0.095 Uiso 1 1 calc R U . . .
C10 C 0.1891(7) 0.9702(8) 0.6881(9) 0.075(2) Uani 1 1 d D U . . .
C11 C 0.2334(8) 1.0047(8) 0.7802(10) 0.087(3) Uani 1 1 d D U . . .
H11 H 0.238228 1.055896 0.808164 0.105 Uiso 1 1 calc R U . . .
C12 C 0.2714(7) 0.9612(9) 0.8314(9) 0.095(3) Uani 1 1 d D U . . .
H12 H 0.301809 0.983534 0.894096 0.114 Uiso 1 1 calc R 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 O2 2.356(10) 2_665 ?
Gd1 O3 2.370(14) 2_664 ?
Gd1 O6 2.368(5) . ?
Gd1 O5 2.392(7) 3_565 ?
Gd1 O5 2.416(7) . ?
Gd1 O1 2.392(10) . ?
Gd1 O7 2.434(12) . ?
Gd1 O8 2.475(11) . ?
Gd1 O9 2.590(15) . ?
Gd1 Gd2 3.8274(13) . ?
Gd1 Gd1 3.8419(12) 3_565 ?
Gd1 Gd1 3.8419(12) 2_665 ?
Gd2 O4 2.340(11) 1_554 ?
Gd2 O4 2.340(11) 2_664 ?
Gd2 O4 2.340(11) 3_564 ?
Gd2 O5 2.392(7) . ?
Gd2 O5 2.392(7) 2_665 ?
Gd2 O5 2.393(7) 3_565 ?
Gd2 O10 2.57(2) . ?
Ni1 N1 2.029(8) . ?
Ni1 N2 2.054(9) . ?
Ni1 S2 2.433(3) 5_456 ?
Ni1 S1 2.451(3) 6_666 ?
Ni1 S2 2.477(3) . ?
Ni1 S1 2.614(3) . ?
S1 C5 1.779(10) . ?
S2 C10 1.756(10) . ?
N1 C5 1.296(15) . ?
N1 C6 1.376(14) . ?
N2 C9 1.372(14) . ?
N2 C10 1.333(16) . ?
O1 C1 1.251(14) . ?
O2 C1 1.216(15) . ?
O3 C7 1.28(2) . ?
O4 C7 1.15(2) . ?
C1 C2 1.519(16) . ?
C2 C6 1.333(16) . ?
C2 C3 1.399(17) . ?
C3 C4 1.401(17) . ?
C4 C5 1.364(16) . ?
C7 C8 1.537(19) . ?
C8 C12 1.334(19) . ?
C8 C9 1.378(19) . ?
C10 C11 1.369(18) . ?
C11 C12 1.400(18) . ?

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
O2 Gd1 O3 121.1(6) 2_665 2_664 ?
O2 Gd1 O6 74.0(3) 2_665 . ?
O3 Gd1 O6 142.1(5) 2_664 . ?
O2 Gd1 O5 140.1(3) 2_665 3_565 ?
O3 Gd1 O5 81.5(5) 2_664 3_565 ?
O6 Gd1 O5 69.6(3) . 3_565 ?
O2 Gd1 O5 81.2(3) 2_665 . ?
O3 Gd1 O5 78.7(4) 2_664 . ?
O6 Gd1 O5 69.2(3) . . ?
O5 Gd1 O5 71.1(3) 3_565 . ?
O2 Gd1 O1 91.8(4) 2_665 . ?
O3 Gd1 O1 130.4(5) 2_664 . ?
O6 Gd1 O1 78.2(3) . . ?
O5 Gd1 O1 96.2(3) 3_565 . ?
O5 Gd1 O1 147.4(3) . . ?
O2 Gd1 O7 141.9(3) 2_665 . ?
O3 Gd1 O7 71.5(5) 2_664 . ?
O6 Gd1 O7 119.99(16) . . ?
O5 Gd1 O7 73.4(2) 3_565 . ?
O5 Gd1 O7 136.3(2) . . ?
O1 Gd1 O7 60.7(3) . . ?
O2 Gd1 O8 77.2(4) 2_665 . ?
O3 Gd1 O8 79.1(5) 2_664 . ?
O6 Gd1 O8 138.3(4) . . ?
O5 Gd1 O8 142.4(4) 3_565 . ?
O5 Gd1 O8 134.5(4) . . ?
O1 Gd1 O8 73.2(4) . . ?
O7 Gd1 O8 70.0(4) . . ?
O2 Gd1 O9 66.4(4) 2_665 . ?
O3 Gd1 O9 55.0(6) 2_664 . ?
O6 Gd1 O9 129.3(3) . . ?
O5 Gd1 O9 128.8(4) 3_565 . ?
O5 Gd1 O9 74.5(4) . . ?
O1 Gd1 O9 131.5(4) . . ?
O7 Gd1 O9 110.7(4) . . ?
O8 Gd1 O9 60.3(4) . . ?
O2 Gd1 Gd2 117.5(2) 2_665 . ?
O3 Gd1 Gd2 67.1(4) 2_664 . ?
O6 Gd1 Gd2 75.1(3) . . ?
O5 Gd1 Gd2 36.88(17) 3_565 . ?
O5 Gd1 Gd2 37.04(17) . . ?
O1 Gd1 Gd2 132.0(3) . . ?
O7 Gd1 Gd2 100.62(18) . . ?
O8 Gd1 Gd2 146.1(3) . . ?
O9 Gd1 Gd2 96.0(3) . . ?
O2 Gd1 Gd1 109.7(2) 2_665 3_565 ?
O3 Gd1 Gd1 118.5(4) 2_664 3_565 ?
O6 Gd1 Gd1 35.80(16) . 3_565 ?
O5 Gd1 Gd1 37.17(17) 3_565 3_565 ?
O5 Gd1 Gd1 77.33(17) . 3_565 ?
O1 Gd1 Gd1 75.2(2) . 3_565 ?
O7 Gd1 Gd1 89.47(16) . 3_565 ?
O8 Gd1 Gd1 147.8(3) . 3_565 ?
O9 Gd1 Gd1 151.8(3) . 3_565 ?
Gd2 Gd1 Gd1 59.874(13) . 3_565 ?
O2 Gd1 Gd1 63.3(2) 2_665 2_665 ?
O3 Gd1 Gd1 115.4(4) 2_664 2_665 ?
O6 Gd1 Gd1 35.80(16) . 2_665 ?
O5 Gd1 Gd1 77.57(17) 3_565 2_665 ?
O5 Gd1 Gd1 36.74(18) . 2_665 ?
O1 Gd1 Gd1 112.2(3) . 2_665 ?
O7 Gd1 Gd1 148.76(16) . 2_665 ?
O8 Gd1 Gd1 140.0(3) . 2_665 ?
O9 Gd1 Gd1 96.3(3) . 2_665 ?
Gd2 Gd1 Gd1 59.874(13) . 2_665 ?
Gd1 Gd1 Gd1 60.0 3_565 2_665 ?
O4 Gd2 O4 113.1(3) 1_554 2_664 ?
O4 Gd2 O4 113.1(3) 1_554 3_564 ?
O4 Gd2 O4 113.1(3) 2_664 3_564 ?
O4 Gd2 O5 147.1(4) 1_554 . ?
O4 Gd2 O5 77.9(4) 2_664 . ?
O4 Gd2 O5 87.8(6) 3_564 . ?
O4 Gd2 O5 87.8(6) 1_554 2_665 ?
O4 Gd2 O5 147.1(4) 2_664 2_665 ?
O4 Gd2 O5 77.9(4) 3_564 2_665 ?
O5 Gd2 O5 71.5(3) . 2_665 ?
O4 Gd2 O5 77.9(4) 1_554 3_565 ?
O4 Gd2 O5 87.8(6) 2_664 3_565 ?
O4 Gd2 O5 147.1(4) 3_564 3_565 ?
O5 Gd2 O5 71.5(3) . 3_565 ?
O5 Gd2 O5 71.5(3) 2_665 3_565 ?
O4 Gd2 O10 74.5(4) 1_554 . ?
O4 Gd2 O10 74.5(4) 2_664 . ?
O4 Gd2 O10 74.5(4) 3_564 . ?
O5 Gd2 O10 137.55(18) . . ?
O5 Gd2 O10 137.55(18) 2_665 . ?
O5 Gd2 O10 137.55(18) 3_565 . ?
O4 Gd2 Gd1 70.5(4) 1_554 3_565 ?
O4 Gd2 Gd1 124.8(5) 2_664 3_565 ?
O4 Gd2 Gd1 114.5(4) 3_564 3_565 ?
O5 Gd2 Gd1 77.87(18) . 3_565 ?
O5 Gd2 Gd1 36.86(17) 2_665 3_565 ?
O5 Gd2 Gd1 37.47(17) 3_565 3_565 ?
O10 Gd2 Gd1 144.582(16) . 3_565 ?
O4 Gd2 Gd1 124.8(5) 1_554 2_665 ?
O4 Gd2 Gd1 114.5(4) 2_664 2_665 ?
O4 Gd2 Gd1 70.5(4) 3_564 2_665 ?
O5 Gd2 Gd1 36.87(17) . 2_665 ?
O5 Gd2 Gd1 37.47(17) 2_665 2_665 ?
O5 Gd2 Gd1 77.87(18) 3_565 2_665 ?
O10 Gd2 Gd1 144.582(16) . 2_665 ?
Gd1 Gd2 Gd1 60.25(3) 3_565 2_665 ?
O4 Gd2 Gd1 114.5(4) 1_554 . ?
O4 Gd2 Gd1 70.5(4) 2_664 . ?
O4 Gd2 Gd1 124.8(5) 3_564 . ?
O5 Gd2 Gd1 37.47(17) . . ?
O5 Gd2 Gd1 77.87(18) 2_665 . ?
O5 Gd2 Gd1 36.87(17) 3_565 . ?
O10 Gd2 Gd1 144.582(16) . . ?
Gd1 Gd2 Gd1 60.25(3) 3_565 . ?
Gd1 Gd2 Gd1 60.25(3) 2_665 . ?
N1 Ni1 N2 99.7(4) . . ?
N1 Ni1 S2 94.0(3) . 5_456 ?
N2 Ni1 S2 164.2(3) . 5_456 ?
N1 Ni1 S1 97.6(3) . 6_666 ?
N2 Ni1 S1 95.0(3) . 6_666 ?
S2 Ni1 S1 91.03(11) 5_456 6_666 ?
N1 Ni1 S2 166.3(3) . . ?
N2 Ni1 S2 68.3(3) . . ?
S2 Ni1 S2 97.12(12) 5_456 . ?
S1 Ni1 S2 90.28(10) 6_666 . ?
N1 Ni1 S1 65.5(3) . . ?
N2 Ni1 S1 90.9(3) . . ?
S2 Ni1 S1 87.52(9) 5_456 . ?
S1 Ni1 S1 162.87(10) 6_666 . ?
S2 Ni1 S1 106.83(10) . . ?
C5 S1 Ni1 105.0(3) . 5_456 ?
C5 S1 Ni1 74.1(4) . . ?
Ni1 S1 Ni1 88.03(10) 5_456 . ?
C10 S2 Ni1 105.5(3) . 6_666 ?
C10 S2 Ni1 76.8(5) . . ?
Ni1 S2 Ni1 91.65(9) 6_666 . ?
C5 N1 C6 121.6(8) . . ?
C5 N1 Ni1 108.4(6) . . ?
C6 N1 Ni1 129.3(7) . . ?
C9 N2 C10 120.1(10) . . ?
C9 N2 Ni1 137.0(8) . . ?
C10 N2 Ni1 103.0(6) . . ?
C1 O1 Gd1 124.1(10) . . ?
C1 O2 Gd1 147.3(8) . 3_565 ?
C7 O3 Gd1 137.9(13) . 3_566 ?
C7 O4 Gd2 138.1(13) . 1_556 ?
Gd1 O5 Gd1 106.1(3) 2_665 . ?
Gd1 O5 Gd2 106.3(3) 2_665 . ?
Gd1 O5 Gd2 105.5(3) . . ?
Gd1 O6 Gd1 108.4(3) 3_565 2_665 ?
Gd1 O6 Gd1 108.4(3) 3_565 . ?
Gd1 O6 Gd1 108.4(3) 2_665 . ?
O2 C1 O1 127.2(12) . . ?
O2 C1 C2 115.1(10) . . ?
O1 C1 C2 117.3(13) . . ?
C6 C2 C3 119.8(9) . . ?
C6 C2 C1 117.1(11) . . ?
C3 C2 C1 122.8(10) . . ?
C4 C3 C2 117.9(8) . . ?
C5 C4 C3 119.4(9) . . ?
N1 C5 C4 121.0(9) . . ?
N1 C5 S1 111.8(8) . . ?
C4 C5 S1 126.8(9) . . ?
C2 C6 N1 120.3(9) . . ?
O4 C7 O3 123.3(16) . . ?
O4 C7 C8 123.2(18) . . ?
O3 C7 C8 113.5(19) . . ?
C12 C8 C9 120.1(9) . . ?
C12 C8 C7 122.1(14) . . ?
C9 C8 C7 117.7(14) . . ?
C8 C9 N2 119.8(10) . . ?
N2 C10 C11 121.2(9) . . ?
N2 C10 S2 111.8(9) . . ?
C11 C10 S2 126.8(9) . . ?
C10 C11 C12 118.5(10) . . ?
C8 C12 C11 120.3(10) . . ?

_refine_diff_density_max         2.115
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.185



# Start Validation Reply Form

_vrf_CHEMW03_ALERT_2_B           
;

PROBLEM: 
The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
     the range 0.95 <> 1.05
From the CIF: _cell_formula_units_Z                    1
From the CIF: _chemical_formula_weight          4336.80
TEST: Calculate formula weight from _atom_site_*
atom     mass    num     sum
C        12.01   72.00  864.79
H         1.01   84.00   84.67
N        14.01   12.00  168.08
O        16.00   52.00  831.95
S        32.07   12.00  384.79
Ni       58.69    6.00  352.14
Gd      157.25    8.00 1258.00
Calculated formula weight             3944.43

RESPONSE: 
The disordered solvent molecules 
and hydroxyl anions were removed by the SQUEEZE/PLATON process,
but were not included in the overall formula.
;

_vrf_PLAT420_ALERT_2_B           
;
PROBLEM:
D-H Without Acceptor       O6     --  H6A    ...     Please Check
D-H Without Acceptor       O7     --  H7A    ...     Please Check
D-H Without Acceptor       O8     --  H8B    ...     Please Check
D-H Without Acceptor       O9     --  H9B    ...     Please Check 

RESPONSE:
Since the contributions of the disordered solvent molecules 
and hydroxyl anions were removed by the SQUEEZE/PLATON 
process,it is very difficult to find the acceptor
of H bond for O6, O7, O8 and O9.
;

_vrf_PLAT990_ALERT_1_B           
;
PROBLEM:
Deprecated RES file style based SQUEEZE job ....          ! Note 

RESPONSE:
This alert is induced by the different version of PLATON. 
;
_exptl_crystal_preparation       'Magnetic properties'
