# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

 
data_compound1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C24 H256 Cl14 Gd24 O217 Zn4' 
_chemical_formula_weight          8550.07 
 
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' 
 'O'  'O'   0.0106   0.0060 
 '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' 
 'Zn'  'Zn'   0.2839   1.4301 
 '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' 
 
_symmetry_cell_setting            cubic 
_symmetry_space_group_name_H-M    Fm-3m
 
loop_ 
 _symmetry_equiv_pos_as_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' 
 'y, x, -z' 
 '-y, -x, -z' 
 'y, -x, z' 
 '-y, x, z' 
 'x, z, -y' 
 '-x, z, y' 
 '-x, -z, -y' 
 'x, -z, y' 
 'z, y, -x' 
 'z, -y, x' 
 '-z, y, x' 
 '-z, -y, -x' 
 'x, y+1/2, z+1/2' 
 '-x, -y+1/2, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x, -y+1/2, -z+1/2' 
 'z, x+1/2, y+1/2' 
 'z, -x+1/2, -y+1/2' 
 '-z, -x+1/2, y+1/2' 
 '-z, x+1/2, -y+1/2' 
 'y, z+1/2, x+1/2' 
 '-y, z+1/2, -x+1/2' 
 'y, -z+1/2, -x+1/2' 
 '-y, -z+1/2, x+1/2' 
 'y, x+1/2, -z+1/2' 
 '-y, -x+1/2, -z+1/2' 
 'y, -x+1/2, z+1/2' 
 '-y, x+1/2, z+1/2' 
 'x, z+1/2, -y+1/2' 
 '-x, z+1/2, y+1/2' 
 '-x, -z+1/2, -y+1/2' 
 'x, -z+1/2, y+1/2' 
 'z, y+1/2, -x+1/2' 
 'z, -y+1/2, x+1/2' 
 '-z, y+1/2, x+1/2' 
 '-z, -y+1/2, -x+1/2' 
 'x+1/2, y, z+1/2' 
 '-x+1/2, -y, z+1/2' 
 '-x+1/2, y, -z+1/2' 
 'x+1/2, -y, -z+1/2' 
 'z+1/2, x, y+1/2' 
 'z+1/2, -x, -y+1/2' 
 '-z+1/2, -x, y+1/2' 
 '-z+1/2, x, -y+1/2' 
 'y+1/2, z, x+1/2' 
 '-y+1/2, z, -x+1/2' 
 'y+1/2, -z, -x+1/2' 
 '-y+1/2, -z, x+1/2' 
 'y+1/2, x, -z+1/2' 
 '-y+1/2, -x, -z+1/2' 
 'y+1/2, -x, z+1/2' 
 '-y+1/2, x, z+1/2' 
 'x+1/2, z, -y+1/2' 
 '-x+1/2, z, y+1/2' 
 '-x+1/2, -z, -y+1/2' 
 'x+1/2, -z, y+1/2' 
 'z+1/2, y, -x+1/2' 
 'z+1/2, -y, x+1/2' 
 '-z+1/2, y, x+1/2' 
 '-z+1/2, -y, -x+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, -z' 
 'x+1/2, -y+1/2, -z' 
 'z+1/2, x+1/2, y' 
 'z+1/2, -x+1/2, -y' 
 '-z+1/2, -x+1/2, y' 
 '-z+1/2, x+1/2, -y' 
 'y+1/2, z+1/2, x' 
 '-y+1/2, z+1/2, -x' 
 'y+1/2, -z+1/2, -x' 
 '-y+1/2, -z+1/2, x' 
 'y+1/2, x+1/2, -z' 
 '-y+1/2, -x+1/2, -z' 
 'y+1/2, -x+1/2, z' 
 '-y+1/2, x+1/2, z' 
 'x+1/2, z+1/2, -y' 
 '-x+1/2, z+1/2, y' 
 '-x+1/2, -z+1/2, -y' 
 'x+1/2, -z+1/2, y' 
 'z+1/2, y+1/2, -x' 
 'z+1/2, -y+1/2, x' 
 '-z+1/2, y+1/2, x' 
 '-z+1/2, -y+1/2, -x' 
 '-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' 
 '-y, -x, z' 
 'y, x, z' 
 '-y, x, -z' 
 'y, -x, -z' 
 '-x, -z, y' 
 'x, -z, -y' 
 'x, z, y' 
 '-x, z, -y' 
 '-z, -y, x' 
 '-z, y, -x' 
 'z, -y, -x' 
 'z, y, x' 
 '-x, -y+1/2, -z+1/2' 
 'x, y+1/2, -z+1/2' 
 'x, -y+1/2, z+1/2' 
 '-x, y+1/2, z+1/2' 
 '-z, -x+1/2, -y+1/2' 
 '-z, x+1/2, y+1/2' 
 'z, x+1/2, -y+1/2' 
 'z, -x+1/2, y+1/2' 
 '-y, -z+1/2, -x+1/2' 
 'y, -z+1/2, x+1/2' 
 '-y, z+1/2, x+1/2' 
 'y, z+1/2, -x+1/2' 
 '-y, -x+1/2, z+1/2' 
 'y, x+1/2, z+1/2' 
 '-y, x+1/2, -z+1/2' 
 'y, -x+1/2, -z+1/2' 
 '-x, -z+1/2, y+1/2' 
 'x, -z+1/2, -y+1/2' 
 'x, z+1/2, y+1/2' 
 '-x, z+1/2, -y+1/2' 
 '-z, -y+1/2, x+1/2' 
 '-z, y+1/2, -x+1/2' 
 'z, -y+1/2, -x+1/2' 
 'z, y+1/2, x+1/2' 
 '-x+1/2, -y, -z+1/2' 
 'x+1/2, y, -z+1/2' 
 'x+1/2, -y, z+1/2' 
 '-x+1/2, y, z+1/2' 
 '-z+1/2, -x, -y+1/2' 
 '-z+1/2, x, y+1/2' 
 'z+1/2, x, -y+1/2' 
 'z+1/2, -x, y+1/2' 
 '-y+1/2, -z, -x+1/2' 
 'y+1/2, -z, x+1/2' 
 '-y+1/2, z, x+1/2' 
 'y+1/2, z, -x+1/2' 
 '-y+1/2, -x, z+1/2' 
 'y+1/2, x, z+1/2' 
 '-y+1/2, x, -z+1/2' 
 'y+1/2, -x, -z+1/2' 
 '-x+1/2, -z, y+1/2' 
 'x+1/2, -z, -y+1/2' 
 'x+1/2, z, y+1/2' 
 '-x+1/2, z, -y+1/2' 
 '-z+1/2, -y, x+1/2' 
 '-z+1/2, y, -x+1/2' 
 'z+1/2, -y, -x+1/2' 
 'z+1/2, y, x+1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, y+1/2, -z' 
 'x+1/2, -y+1/2, z' 
 '-x+1/2, y+1/2, z' 
 '-z+1/2, -x+1/2, -y' 
 '-z+1/2, x+1/2, y' 
 'z+1/2, x+1/2, -y' 
 'z+1/2, -x+1/2, y' 
 '-y+1/2, -z+1/2, -x' 
 'y+1/2, -z+1/2, x' 
 '-y+1/2, z+1/2, x' 
 'y+1/2, z+1/2, -x' 
 '-y+1/2, -x+1/2, z' 
 'y+1/2, x+1/2, z' 
 '-y+1/2, x+1/2, -z' 
 'y+1/2, -x+1/2, -z' 
 '-x+1/2, -z+1/2, y' 
 'x+1/2, -z+1/2, -y' 
 'x+1/2, z+1/2, y' 
 '-x+1/2, z+1/2, -y' 
 '-z+1/2, -y+1/2, x' 
 '-z+1/2, y+1/2, -x' 
 'z+1/2, -y+1/2, -x' 
 'z+1/2, y+1/2, x' 
 
_cell_length_a                    37.4763(2) 
_cell_length_b                    37.4763(2) 
_cell_length_c                    37.4763(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      52634.4(5) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     13738 
_cell_measurement_theta_min       3.5960 
_cell_measurement_theta_max       27.8720
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       'not measured' 
_exptl_crystal_density_diffrn     2.158 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              32240 
_exptl_absorpt_coefficient_mu     6.560 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.3537 
_exptl_absorpt_correction_T_max   0.3537 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
; 
 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator   'mirror' 
_diffrn_measurement_device_type   'SuperNova, Dual, Cu at zero, Atlas' 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             34444 
_diffrn_reflns_av_R_equivalents   0.0756 
_diffrn_reflns_av_sigmaI/netI     0.0266 
_diffrn_reflns_limit_h_min        -44 
_diffrn_reflns_limit_h_max        30 
_diffrn_reflns_limit_k_min        -42 
_diffrn_reflns_limit_k_max        30 
_diffrn_reflns_limit_l_min        -37 
_diffrn_reflns_limit_l_max        44 
_diffrn_reflns_theta_min          3.22 
_diffrn_reflns_theta_max          24.95 
_reflns_number_total              2314 
_reflns_number_gt                 2017 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement        'CrysAlisPro, Agilent Technologies' 
_computing_data_reduction         'CrysAlisPro, Agilent Technologies' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0651P)²+3590.9363P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          2314 
_refine_ls_number_parameters      120 
_refine_ls_number_restraints      15 
_refine_ls_R_factor_all           0.0520 
_refine_ls_R_factor_gt            0.0467 
_refine_ls_wR_factor_ref          0.1375 
_refine_ls_wR_factor_gt           0.1331 
_refine_ls_goodness_of_fit_ref    1.111 
_refine_ls_restrained_S_all       1.114 
_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_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Gd1 Gd 0.214233(7) 0.285767(7) 0.356776(10) 0.01847(10) Uani 1 2 d S . . 
Gd2 Gd 0.190510(11) 0.380239(7) 0.380239(7) 0.02368(11) Uani 1 2 d S . . 
Zn1 Zn 0.28192(3) 0.28192(3) 0.28192(3) 0.0318(4) Uani 1 6 d S . . 
Cl1 Cl 0.34589(6) 0.34589(6) 0.34589(6) 0.0389(9) Uani 1 6 d S . . 
Cl2 Cl 0.18560(18) 0.30054(18) 0.5000 0.077(3) Uani 0.50 2 d SPD . . 
O1 O 0.2500 0.2500 0.2500 0.041(6) Uani 1 24 d S . . 
O2 O 0.27423(10) 0.27423(10) 0.33319(14) 0.0223(12) Uani 1 2 d S . . 
H2D H 0.2908 0.2908 0.3460 0.027 Uiso 1 2 calc SR . . 
O3 O 0.16649(12) 0.33351(12) 0.33351(12) 0.0100(16) Uani 1 6 d S . . 
O4 O 0.23216(14) 0.34589(9) 0.34589(9) 0.0193(12) Uani 1 2 d S . . 
H4A H 0.2578 0.3510 0.3510 0.023 Uiso 1 2 calc SR . . 
O5 O 0.20596(14) 0.29404(14) 0.29404(14) 0.0168(18) Uani 1 6 d S . . 
H5A H 0.2214 0.2786 0.2786 0.020 Uiso 1 6 calc SR . . 
O6 O 0.17962(10) 0.32038(10) 0.39794(14) 0.0241(13) Uani 1 2 d S . . 
H6A H 0.1847 0.3153 0.4236 0.029 Uiso 1 2 calc SR . . 
O7 O 0.12756(15) 0.37244(15) 0.37244(15) 0.026(2) Uani 1 6 d S . . 
H7A H 0.1122 0.3878 0.3878 0.031 Uiso 1 6 calc SR . . 
O8 O 0.20123(12) 0.24326(11) 0.40401(11) 0.0327(11) Uani 1 1 d . . . 
O1W O 0.23944(12) 0.36652(12) 0.42242(12) 0.0383(12) Uani 1 1 d . . . 
O2W O 0.16838(15) 0.38905(14) 0.44154(12) 0.0488(14) Uani 1 1 d . . . 
C1 C 0.21577(15) 0.21577(15) 0.4188(2) 0.0225(18) Uani 1 2 d S . . 
C2 C 0.1998(2) 0.1998(2) 0.4494(3) 0.049(3) Uani 1 2 d S . . 
H2A H 0.2136 0.1788 0.4565 0.073 Uiso 0.50 1 calc PR . . 
H2B H 0.1753 0.1925 0.4436 0.073 Uiso 0.50 1 calc PR . . 
H2C H 0.1994 0.2170 0.4690 0.073 Uiso 0.50 1 calc PR . . 
O9 O 0.3633(3) 0.3111(3) 0.3419(4) 0.078(4) Uani 0.50 1 d P . . 
O10 O 0.3678(2) 0.3678(2) 0.3678(2) 0.066(4) Uani 1 6 d S . . 
O11 O 0.2012(2) 0.2988(2) 0.4680(2) 0.091(3) Uani 1 2 d SD . . 
O12 O 0.1658(3) 0.3342(3) 0.5000 0.172(8) Uani 1 4 d SDU . . 
O13 O 0.1571(5) 0.2758(6) 0.5000 0.100(7) Uani 0.50 2 d SPDU . . 
 
 
_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 2.386(3) . ? 
Gd1 O4 2.386(3) 79 ? 
Gd1 O5 2.392(4) . ? 
Gd1 O6 2.397(5) . ? 
Gd1 O8 2.431(4) 181 ? 
Gd1 O8 2.431(4) . ? 
Gd1 O2 2.454(3) 74 ? 
Gd1 O2 2.454(3) . ? 
Gd1 O3 2.676(5) . ? 
Gd1 Gd2 3.7548(5) . ? 
Gd1 Gd2 3.7548(5) 79 ? 
Gd1 Gd1 3.7634(6) 79 ? 
Gd2 O6 2.375(3) . ? 
Gd2 O6 2.375(3) 58 ? 
Gd2 O7 2.395(4) . ? 
Gd2 O4 2.398(5) . ? 
Gd2 O2W 2.464(5) . ? 
Gd2 O2W 2.464(5) 115 ? 
Gd2 O1W 2.475(4) . ? 
Gd2 O1W 2.475(4) 115 ? 
Gd2 O3 2.635(4) . ? 
Gd2 Gd2 3.7497(7) 79 ? 
Gd2 Gd2 3.7497(7) 58 ? 
Gd2 Gd1 3.7548(5) 58 ? 
Zn1 O2 1.964(5) 5 ? 
Zn1 O2 1.964(5) . ? 
Zn1 O2 1.964(5) 9 ? 
Zn1 O1 2.0722(19) . ? 
Cl1 O10 1.425(14) . ? 
Cl1 O9 1.466(11) 120 ? 
Cl1 O9 1.466(11) 115 ? 
Cl1 O9 1.466(11) . ? 
Cl1 O9 1.466(11) 5 ? 
Cl1 O9 1.466(11) 9 ? 
Cl1 O9 1.466(11) 110 ? 
Cl2 Cl2 0.735(13) 181 ? 
Cl2 O11 1.335(8) 98_556 ? 
Cl2 O11 1.335(8) . ? 
Cl2 O13 1.413(18) . ? 
Cl2 O12 1.466(16) . ? 
Cl2 O13 2.15(2) 181 ? 
O1 Zn1 2.0722(19) 28 ? 
O1 Zn1 2.0722(19) 74 ? 
O1 Zn1 2.0722(19) 51 ? 
O2 Gd1 2.454(3) 74 ? 
O2 H2D 1.0000 . ? 
O3 Gd2 2.635(4) 79 ? 
O3 Gd2 2.635(4) 58 ? 
O3 Gd1 2.676(5) 79 ? 
O3 Gd1 2.676(5) 58 ? 
O4 Gd1 2.386(3) 58 ? 
O4 H4A 1.0000 . ? 
O5 Gd1 2.392(4) 79 ? 
O5 Gd1 2.392(4) 58 ? 
O5 H5A 1.0000 . ? 
O6 Gd2 2.375(3) 79 ? 
O6 H6A 1.0000 . ? 
O7 Gd2 2.395(4) 79 ? 
O7 Gd2 2.395(4) 58 ? 
O7 H7A 1.0000 . ? 
O8 C1 1.291(6) . ? 
C1 O8 1.291(6) 110 ? 
C1 C2 1.426(13) . ? 
C2 H2A 0.9800 . ? 
C2 H2B 0.9800 . ? 
C2 H2C 0.9800 . ? 
O9 O9 1.13(2) 120 ? 
O9 O9 1.63(3) 115 ? 
O11 Cl2 1.335(8) 181 ? 
O12 Cl2 1.466(16) 181 ? 
O13 Cl2 2.15(2) 181 ? 
 
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 O4 120.2(2) . 79 ? 
O4 Gd1 O5 75.28(13) . . ? 
O4 Gd1 O5 75.28(13) 79 . ? 
O4 Gd1 O6 75.61(13) . . ? 
O4 Gd1 O6 75.61(13) 79 . ? 
O5 Gd1 O6 119.5(2) . . ? 
O4 Gd1 O8 75.57(14) . 181 ? 
O4 Gd1 O8 143.11(14) 79 181 ? 
O5 Gd1 O8 140.79(12) . 181 ? 
O6 Gd1 O8 77.14(14) . 181 ? 
O4 Gd1 O8 143.11(14) . . ? 
O4 Gd1 O8 75.57(14) 79 . ? 
O5 Gd1 O8 140.79(12) . . ? 
O6 Gd1 O8 77.14(14) . . ? 
O8 Gd1 O8 74.5(2) 181 . ? 
O4 Gd1 O2 138.93(17) . 74 ? 
O4 Gd1 O2 81.18(16) 79 74 ? 
O5 Gd1 O2 77.7(2) . 74 ? 
O6 Gd1 O2 145.37(13) . 74 ? 
O8 Gd1 O2 109.30(14) 181 74 ? 
O8 Gd1 O2 72.37(16) . 74 ? 
O4 Gd1 O2 81.18(16) . . ? 
O4 Gd1 O2 138.93(17) 79 . ? 
O5 Gd1 O2 77.7(2) . . ? 
O6 Gd1 O2 145.37(13) . . ? 
O8 Gd1 O2 72.37(16) 181 . ? 
O8 Gd1 O2 109.30(14) . . ? 
O2 Gd1 O2 63.1(2) 74 . ? 
O4 Gd1 O3 60.08(12) . . ? 
O4 Gd1 O3 60.08(12) 79 . ? 
O5 Gd1 O3 60.4(2) . . ? 
O6 Gd1 O3 59.07(19) . . ? 
O8 Gd1 O3 122.77(14) 181 . ? 
O8 Gd1 O3 122.77(14) . . ? 
O2 Gd1 O3 127.80(14) 74 . ? 
O2 Gd1 O3 127.80(14) . . ? 
O4 Gd1 Gd2 38.41(12) . . ? 
O4 Gd1 Gd2 94.70(12) 79 . ? 
O5 Gd1 Gd2 94.43(17) . . ? 
O6 Gd1 Gd2 37.89(7) . . ? 
O8 Gd1 Gd2 78.20(10) 181 . ? 
O8 Gd1 Gd2 113.57(10) . . ? 
O2 Gd1 Gd2 171.84(11) 74 . ? 
O2 Gd1 Gd2 117.86(10) . . ? 
O3 Gd1 Gd2 44.57(10) . . ? 
O4 Gd1 Gd2 94.70(12) . 79 ? 
O4 Gd1 Gd2 38.41(12) 79 79 ? 
O5 Gd1 Gd2 94.43(17) . 79 ? 
O6 Gd1 Gd2 37.89(7) . 79 ? 
O8 Gd1 Gd2 113.57(10) 181 79 ? 
O8 Gd1 Gd2 78.20(10) . 79 ? 
O2 Gd1 Gd2 117.86(10) 74 79 ? 
O2 Gd1 Gd2 171.84(11) . 79 ? 
O3 Gd1 Gd2 44.57(10) . 79 ? 
Gd2 Gd1 Gd2 59.910(13) . 79 ? 
O4 Gd1 Gd1 94.48(10) . 79 ? 
O4 Gd1 Gd1 37.95(9) 79 79 ? 
O5 Gd1 Gd1 38.11(11) . 79 ? 
O6 Gd1 Gd1 94.15(11) . 79 ? 
O8 Gd1 Gd1 168.05(10) 181 79 ? 
O8 Gd1 Gd1 111.91(10) . 79 ? 
O2 Gd1 Gd1 82.52(10) 74 79 ? 
O2 Gd1 Gd1 113.15(12) . 79 ? 
O3 Gd1 Gd1 45.33(10) . 79 ? 
Gd2 Gd1 Gd1 89.895(7) . 79 ? 
Gd2 Gd1 Gd1 59.924(6) 79 79 ? 
O6 Gd2 O6 119.9(2) . 58 ? 
O6 Gd2 O7 75.49(14) . . ? 
O6 Gd2 O7 75.49(14) 58 . ? 
O6 Gd2 O4 75.80(14) . . ? 
O6 Gd2 O4 75.80(14) 58 . ? 
O7 Gd2 O4 120.7(2) . . ? 
O6 Gd2 O2W 78.96(18) . . ? 
O6 Gd2 O2W 141.75(17) 58 . ? 
O7 Gd2 O2W 78.4(2) . . ? 
O4 Gd2 O2W 142.31(13) . . ? 
O6 Gd2 O2W 141.75(18) . 115 ? 
O6 Gd2 O2W 78.95(18) 58 115 ? 
O7 Gd2 O2W 78.4(2) . 115 ? 
O4 Gd2 O2W 142.31(13) . 115 ? 
O2W Gd2 O2W 68.7(2) . 115 ? 
O6 Gd2 O1W 75.68(15) . . ? 
O6 Gd2 O1W 142.07(16) 58 . ? 
O7 Gd2 O1W 141.48(12) . . ? 
O4 Gd2 O1W 75.47(14) . . ? 
O2W Gd2 O1W 71.45(16) . . ? 
O2W Gd2 O1W 110.94(17) 115 . ? 
O6 Gd2 O1W 142.07(16) . 115 ? 
O6 Gd2 O1W 75.68(15) 58 115 ? 
O7 Gd2 O1W 141.48(12) . 115 ? 
O4 Gd2 O1W 75.47(14) . 115 ? 
O2W Gd2 O1W 110.94(17) . 115 ? 
O2W Gd2 O1W 71.45(16) 115 115 ? 
O1W Gd2 O1W 73.5(2) . 115 ? 
O6 Gd2 O3 59.94(12) . . ? 
O6 Gd2 O3 59.94(12) 58 . ? 
O7 Gd2 O3 60.1(2) . . ? 
O4 Gd2 O3 60.58(18) . . ? 
O2W Gd2 O3 126.41(17) . . ? 
O2W Gd2 O3 126.41(16) 115 . ? 
O1W Gd2 O3 122.65(14) . . ? 
O1W Gd2 O3 122.65(14) 115 . ? 
O6 Gd2 Gd2 37.86(10) . 79 ? 
O6 Gd2 Gd2 94.36(11) 58 79 ? 
O7 Gd2 Gd2 38.48(12) . 79 ? 
O4 Gd2 Gd2 94.62(10) . 79 ? 
O2W Gd2 Gd2 81.77(13) . 79 ? 
O2W Gd2 Gd2 114.91(13) 115 79 ? 
O1W Gd2 Gd2 112.15(11) . 79 ? 
O1W Gd2 Gd2 167.29(10) 115 79 ? 
O3 Gd2 Gd2 44.64(10) . 79 ? 
O6 Gd2 Gd2 94.36(11) . 58 ? 
O6 Gd2 Gd2 37.86(10) 58 58 ? 
O7 Gd2 Gd2 38.48(12) . 58 ? 
O4 Gd2 Gd2 94.62(10) . 58 ? 
O2W Gd2 Gd2 114.91(13) . 58 ? 
O2W Gd2 Gd2 81.77(13) 115 58 ? 
O1W Gd2 Gd2 167.29(10) . 58 ? 
O1W Gd2 Gd2 112.15(11) 115 58 ? 
O3 Gd2 Gd2 44.64(10) . 58 ? 
Gd2 Gd2 Gd2 60.0 79 58 ? 
O6 Gd2 Gd1 94.75(13) . 58 ? 
O6 Gd2 Gd1 38.31(13) 58 58 ? 
O7 Gd2 Gd1 95.13(18) . 58 ? 
O4 Gd2 Gd1 38.18(7) . 58 ? 
O2W Gd2 Gd1 171.87(13) . 58 ? 
O2W Gd2 Gd1 115.11(12) 115 58 ? 
O1W Gd2 Gd1 112.22(11) . 58 ? 
O1W Gd2 Gd1 77.19(10) 115 58 ? 
O3 Gd2 Gd1 45.46(10) . 58 ? 
Gd2 Gd2 Gd1 90.105(7) 79 58 ? 
Gd2 Gd2 Gd1 60.045(7) 58 58 ? 
O2 Zn1 O2 105.40(18) 5 . ? 
O2 Zn1 O2 105.40(18) 5 9 ? 
O2 Zn1 O2 105.40(18) . 9 ? 
O2 Zn1 O1 113.29(16) 5 . ? 
O2 Zn1 O1 113.29(16) . . ? 
O2 Zn1 O1 113.29(16) 9 . ? 
O10 Cl1 O9 108.5(5) . 120 ? 
O10 Cl1 O9 108.5(5) . 115 ? 
O9 Cl1 O9 110.4(5) 120 115 ? 
O10 Cl1 O9 108.5(5) . . ? 
O9 Cl1 O9 45.5(10) 120 . ? 
O9 Cl1 O9 67.7(11) 115 . ? 
O10 Cl1 O9 108.5(5) . 5 ? 
O9 Cl1 O9 141.2(10) 120 5 ? 
O9 Cl1 O9 45.5(10) 115 5 ? 
O9 Cl1 O9 110.4(5) . 5 ? 
O10 Cl1 O9 108.5(5) . 9 ? 
O9 Cl1 O9 67.7(11) 120 9 ? 
O9 Cl1 O9 141.2(10) 115 9 ? 
O9 Cl1 O9 110.4(5) . 9 ? 
O9 Cl1 O9 110.4(5) 5 9 ? 
O10 Cl1 O9 108.5(5) . 110 ? 
O9 Cl1 O9 110.4(5) 120 110 ? 
O9 Cl1 O9 110.4(5) 115 110 ? 
O9 Cl1 O9 141.2(10) . 110 ? 
O9 Cl1 O9 67.7(11) 5 110 ? 
O9 Cl1 O9 45.5(10) 9 110 ? 
Cl2 Cl2 O11 74.0(3) 181 98_556 ? 
Cl2 Cl2 O11 74.0(3) 181 . ? 
O11 Cl2 O11 127.6(9) 98_556 . ? 
Cl2 Cl2 O13 176.0(10) 181 . ? 
O11 Cl2 O13 107.4(4) 98_556 . ? 
O11 Cl2 O13 107.4(4) . . ? 
Cl2 Cl2 O12 75.5(3) 181 . ? 
O11 Cl2 O12 105.4(5) 98_556 . ? 
O11 Cl2 O12 105.4(5) . . ? 
O13 Cl2 O12 100.5(10) . . ? 
Cl2 Cl2 O13 2.6(7) 181 181 ? 
O11 Cl2 O13 75.0(4) 98_556 181 ? 
O11 Cl2 O13 75.0(4) . 181 ? 
O13 Cl2 O13 173.4(17) . 181 ? 
O12 Cl2 O13 72.9(7) . 181 ? 
Zn1 O1 Zn1 109.5 . 28 ? 
Zn1 O1 Zn1 109.5 . 74 ? 
Zn1 O1 Zn1 109.5 28 74 ? 
Zn1 O1 Zn1 109.5 . 51 ? 
Zn1 O1 Zn1 109.5 28 51 ? 
Zn1 O1 Zn1 109.5 74 51 ? 
Zn1 O2 Gd1 117.44(15) . 74 ? 
Zn1 O2 Gd1 117.44(15) . . ? 
Gd1 O2 Gd1 101.13(19) 74 . ? 
Zn1 O2 H2D 106.7 . . ? 
Gd1 O2 H2D 106.7 74 . ? 
Gd1 O2 H2D 106.7 . . ? 
Gd2 O3 Gd2 90.7(2) . 79 ? 
Gd2 O3 Gd2 90.7(2) . 58 ? 
Gd2 O3 Gd2 90.7(2) 79 58 ? 
Gd2 O3 Gd1 179.0(3) . 79 ? 
Gd2 O3 Gd1 89.96(9) 79 79 ? 
Gd2 O3 Gd1 89.96(9) 58 79 ? 
Gd2 O3 Gd1 89.96(9) . 58 ? 
Gd2 O3 Gd1 179.0(3) 79 58 ? 
Gd2 O3 Gd1 89.96(9) 58 58 ? 
Gd1 O3 Gd1 89.35(19) 79 58 ? 
Gd2 O3 Gd1 89.96(9) . . ? 
Gd2 O3 Gd1 89.96(9) 79 . ? 
Gd2 O3 Gd1 179.0(3) 58 . ? 
Gd1 O3 Gd1 89.35(19) 79 . ? 
Gd1 O3 Gd1 89.35(19) 58 . ? 
Gd1 O4 Gd1 104.11(19) . 58 ? 
Gd1 O4 Gd2 103.40(15) . . ? 
Gd1 O4 Gd2 103.40(15) 58 . ? 
Gd1 O4 H4A 114.8 . . ? 
Gd1 O4 H4A 114.8 58 . ? 
Gd2 O4 H4A 114.8 . . ? 
Gd1 O5 Gd1 103.8(2) 79 . ? 
Gd1 O5 Gd1 103.8(2) 79 58 ? 
Gd1 O5 Gd1 103.8(2) . 58 ? 
Gd1 O5 H5A 114.7 79 . ? 
Gd1 O5 H5A 114.7 . . ? 
Gd1 O5 H5A 114.7 58 . ? 
Gd2 O6 Gd2 104.3(2) 79 . ? 
Gd2 O6 Gd1 103.80(15) 79 . ? 
Gd2 O6 Gd1 103.80(15) . . ? 
Gd2 O6 H6A 114.5 79 . ? 
Gd2 O6 H6A 114.5 . . ? 
Gd1 O6 H6A 114.5 . . ? 
Gd2 O7 Gd2 103.0(2) 79 . ? 
Gd2 O7 Gd2 103.0(2) 79 58 ? 
Gd2 O7 Gd2 103.0(2) . 58 ? 
Gd2 O7 H7A 115.3 79 . ? 
Gd2 O7 H7A 115.3 . . ? 
Gd2 O7 H7A 115.3 58 . ? 
C1 O8 Gd1 138.7(4) . . ? 
O8 C1 O8 119.3(7) 110 . ? 
O8 C1 C2 120.2(4) 110 . ? 
O8 C1 C2 120.2(4) . . ? 
C1 C2 H2A 109.5 . . ? 
C1 C2 H2B 109.5 . . ? 
H2A C2 H2B 109.5 . . ? 
C1 C2 H2C 109.5 . . ? 
H2A C2 H2C 109.5 . . ? 
H2B C2 H2C 109.5 . . ? 
O9 O9 Cl1 67.3(5) 120 . ? 
O9 O9 O9 120.000(5) 120 115 ? 
Cl1 O9 O9 56.2(5) . 115 ? 
Cl2 O11 Cl2 31.9(6) . 181 ? 
Cl2 O12 Cl2 29.0(6) 181 . ? 
Cl2 O13 Cl2 1.4(3) . 181 ? 
 
_diffrn_measured_fraction_theta_max    0.994 
_diffrn_reflns_theta_full              24.95 
_diffrn_measured_fraction_theta_full   0.994 
_refine_diff_density_max    2.858 
_refine_diff_density_min   -3.521 
_refine_diff_density_rms    0.214 


# 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 -0.034 -0.055 -0.039     23257      3625 ' '
   2  0.250  0.000  0.250         8         3 ' '
   3  0.750  0.000  0.250         8         3 ' '
   4  0.250  0.000  0.750         8         3 ' '
   5  0.750  0.000  0.750         8         3 ' '
   6  0.250  0.250  0.000         8         3 ' '
   7  0.750  0.250  0.000         8         3 ' '
   8  0.000  0.250  0.250         8         3 ' '
   9  0.500  0.250  0.250         8         3 ' '
  10  0.250  0.250  0.500         8         3 ' '
  11  0.750  0.250  0.500         8         3 ' '
  12  0.000  0.250  0.750         8         3 ' '
  13  0.500  0.250  0.750         8         3 ' '
  14  0.250  0.500  0.250         8         3 ' '
  15  0.750  0.500  0.250         8         3 ' '
  16  0.250  0.500  0.750         8         3 ' '
  17  0.750  0.500  0.750         8         3 ' '
  18  0.250  0.750  0.000         8         3 ' '
  19  0.750  0.750  0.000         8         3 ' '
  20  0.000  0.750  0.250         8         3 ' '
  21  0.500  0.750  0.250         8         3 ' '
  22  0.250  0.750  0.500         8         3 ' '
  23  0.750  0.750  0.500         8         3 ' '
  24  0.000  0.750  0.750         8         3 ' '
  25  0.500  0.750  0.750         8         3 ' '
_platon_squeeze_details
;
;

# compound1 RESULTS (APPEND TO CIF)

_platon_compound1_details
;
Because of disorder, four ClO4- and 40 water molecules were omited per 
formula unit. This valueis calculated based upon elemental analysis data,
and TGA data.
;

_vrf_CHEMW03_compound1
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: This is caused by the given molecular weight being increased 
from the atom count to account for four ClO4- and 40 water molecules
per formula unit. This valueis calculated based upon elemental analysis data
 and TGA data.
;


_vrf_PLAT043_compound1
;
PROBLEM: Check Reported Molecular Weight ................   
RESPONSE: This is caused by the given molecular weight being increased 
from the atom count to account for four ClO4- and 40 water molecules
per formula unit. This valueis calculated based upon elemental analysis data
 and TGA data.
;

_vrf_PLAT602_compound1
;
PROBLEM: very large solvent Accessible VOIDS in structure        
RESPONSE: This is caused by four ClO4- and 40 water molecules
per formula unit was omitted in refinement. 
;

# end Validation Reply Form
