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

 
data_compound2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C24 H216 Cl14 O197 Sm24 Zn4' 
_chemical_formula_weight          8024.15 
 
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' 
 'Sm'  'Sm'  -0.1638   3.4418 
 '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                    37.8651(4) 
_cell_length_b                    37.8651(4) 
_cell_length_c                    37.8651(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      54289.7(10) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     1707
_cell_measurement_theta_min       3.7230
_cell_measurement_theta_max       26.2340 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             pale-yellow
_exptl_crystal_size_max           0.15 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       'not measured'  
_exptl_crystal_density_diffrn     1.963 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              30256 
_exptl_absorpt_coefficient_mu     5.678 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.4830 
_exptl_absorpt_correction_T_max   0.4830 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
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          'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Xcalibur, Sapphire3, Gemini ultra' 
_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             11055 
_diffrn_reflns_av_R_equivalents   0.0533 
_diffrn_reflns_av_sigmaI/netI     0.0443 
_diffrn_reflns_limit_h_min        -27 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -18 
_diffrn_reflns_limit_k_max        45 
_diffrn_reflns_limit_l_min        -24 
_diffrn_reflns_limit_l_max        40 
_diffrn_reflns_theta_min          3.18 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              2382 
_reflns_number_gt                 1815 
_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)+(0.0902P)²+3590.3708P] 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          2382 
_refine_ls_number_parameters      120 
_refine_ls_number_restraints      30 
_refine_ls_R_factor_all           0.0760 
_refine_ls_R_factor_gt            0.0558 
_refine_ls_wR_factor_ref          0.1737 
_refine_ls_wR_factor_gt           0.1589 
_refine_ls_goodness_of_fit_ref    1.077 
_refine_ls_restrained_S_all       1.079 
_refine_ls_shift/su_max           0.000 
_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 
Sm1 Sm 0.214336(14) 0.285664(14) 0.35671(2) 0.0161(3) Uani 1 2 d S . . 
Sm2 Sm 0.19061(2) 0.380251(15) 0.380251(15) 0.0222(3) Uani 1 2 d S . . 
Zn1 Zn 0.28151(6) 0.28151(6) 0.28151(6) 0.0324(9) Uani 1 6 d S . . 
Cl1 Cl 0.34560(13) 0.34560(13) 0.34560(13) 0.045(2) Uani 1 6 d S . . 
Cl2 Cl 0.1866(6) 0.3011(7) 0.5000 0.101(9) Uani 0.50 2 d SPU . . 
O1 O 0.2500 0.2500 0.2500 0.044(12) Uani 1 24 d S . . 
O2 O 0.2744(2) 0.2744(2) 0.3328(3) 0.024(2) Uani 1 2 d S . . 
H2D H 0.2909 0.2909 0.3452 0.029 Uiso 1 2 calc SR . . 
O3 O 0.1665(2) 0.3335(2) 0.3335(2) 0.007(3) Uani 1 6 d SU . . 
O4 O 0.2326(3) 0.34585(17) 0.34585(17) 0.016(2) Uani 1 2 d S . . 
H4A H 0.2580 0.3509 0.3509 0.019 Uiso 1 2 calc SR . . 
O5 O 0.2062(3) 0.2938(3) 0.2938(3) 0.014(4) Uani 1 6 d S . . 
H5A H 0.2214 0.2786 0.2786 0.016 Uiso 1 6 calc SR . . 
O6 O 0.17974(19) 0.32026(19) 0.3980(2) 0.017(2) Uani 1 2 d S . . 
H6A H 0.1847 0.3153 0.4234 0.021 Uiso 1 2 calc SR . . 
O7 O 0.1275(3) 0.3725(3) 0.3725(3) 0.022(4) Uani 1 6 d S . . 
H7A H 0.1122 0.3878 0.3878 0.026 Uiso 1 6 calc SR . . 
O8 O 0.2012(2) 0.2431(2) 0.4045(2) 0.032(2) Uani 1 1 d . . . 
O1W O 0.2393(2) 0.3658(2) 0.4218(2) 0.034(2) Uani 1 1 d . . . 
O2W O 0.1683(3) 0.3885(3) 0.4420(2) 0.048(3) Uani 1 1 d . . . 
C1 C 0.2158(3) 0.2158(3) 0.4182(4) 0.022(4) Uani 1 2 d S . . 
C2 C 0.2004(5) 0.2004(5) 0.4492(5) 0.057(7) Uani 1 2 d S . . 
H2A H 0.2139 0.1794 0.4561 0.086 Uiso 0.50 1 calc PR . . 
H2B H 0.1759 0.1937 0.4443 0.086 Uiso 0.50 1 calc PR . . 
H2C H 0.2009 0.2176 0.4685 0.086 Uiso 0.50 1 calc PR . . 
O9 O 0.3625(8) 0.3102(6) 0.3433(9) 0.116(13) Uani 0.50 1 d P . . 
O10 O 0.3669(4) 0.3669(4) 0.3669(4) 0.074(9) Uani 1 6 d S . . 
O11 O 0.1998(4) 0.3002(4) 0.4686(4) 0.092(6) Uani 1 2 d S . . 
O12 O 0.1662(8) 0.3338(8) 0.5000 0.142(10) Uani 1 4 d SU . . 
O13 O 0.1572(13) 0.2772(13) 0.5000 0.114(15) Uani 0.50 2 d SPU . . 
 
 
_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 
Sm1 O4 2.416(6) . ? 
Sm1 O4 2.416(6) 79 ? 
Sm1 O5 2.420(7) . ? 
Sm1 O6 2.424(10) . ? 
Sm1 O8 2.473(8) 181 ? 
Sm1 O8 2.473(8) . ? 
Sm1 O2 2.485(7) . ? 
Sm1 O2 2.485(7) 74 ? 
Sm1 O3 2.709(9) . ? 
Sm1 Sm2 3.7985(9) . ? 
Sm1 Sm2 3.7985(9) 79 ? 
Sm1 Sm1 3.8044(13) 58 ? 
Sm2 O6 2.404(6) 58 ? 
Sm2 O6 2.404(6) . ? 
Sm2 O7 2.427(7) . ? 
Sm2 O4 2.432(10) . ? 
Sm2 O1W 2.483(9) 115 ? 
Sm2 O1W 2.483(9) . ? 
Sm2 O2W 2.505(9) 115 ? 
Sm2 O2W 2.505(9) . ? 
Sm2 O3 2.664(9) . ? 
Sm2 Sm2 3.7948(15) 58 ? 
Sm2 Sm2 3.7948(15) 79 ? 
Sm2 Sm1 3.7985(9) 58 ? 
Zn1 O2 1.979(11) 9 ? 
Zn1 O2 1.979(11) 5 ? 
Zn1 O2 1.979(11) . ? 
Zn1 O1 2.067(4) . ? 
Cl1 O10 1.40(3) . ? 
Cl1 O9 1.49(2) 110 ? 
Cl1 O9 1.49(2) 5 ? 
Cl1 O9 1.49(2) 115 ? 
Cl1 O9 1.49(2) . ? 
Cl1 O9 1.49(2) 9 ? 
Cl1 O9 1.49(2) 120 ? 
Cl2 Cl2 0.66(6) 181 ? 
Cl2 O11 1.290(17) 98_556 ? 
Cl2 O11 1.290(17) . ? 
Cl2 O13 1.44(5) . ? 
Cl2 O12 1.46(4) . ? 
Cl2 O13 2.09(5) 181 ? 
O1 Zn1 2.067(4) 51 ? 
O1 Zn1 2.067(4) 28 ? 
O1 Zn1 2.067(4) 74 ? 
O2 Sm1 2.485(7) 74 ? 
O2 H2D 1.0000 . ? 
O3 Sm2 2.664(9) 58 ? 
O3 Sm2 2.664(9) 79 ? 
O3 Sm1 2.709(9) 58 ? 
O3 Sm1 2.709(9) 79 ? 
O4 Sm1 2.416(6) 58 ? 
O4 H4A 1.0000 . ? 
O5 Sm1 2.420(7) 58 ? 
O5 Sm1 2.420(7) 79 ? 
O5 H5A 1.0000 . ? 
O6 Sm2 2.404(6) 79 ? 
O6 H6A 1.0000 . ? 
O7 Sm2 2.427(7) 58 ? 
O7 Sm2 2.427(7) 79 ? 
O7 H7A 1.0000 . ? 
O8 C1 1.283(11) . ? 
C1 O8 1.283(11) 110 ? 
C1 C2 1.43(2) . ? 
C2 H2A 0.9800 . ? 
C2 H2B 0.9800 . ? 
C2 H2C 0.9800 . ? 
O9 O9 1.03(6) 120 ? 
O9 O9 1.77(6) 115 ? 
O11 Cl2 1.290(17) 181 ? 
O12 Cl2 1.46(4) 181 ? 
O13 Cl2 2.09(5) 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 Sm1 O4 120.6(4) . 79 ? 
O4 Sm1 O5 75.4(2) . . ? 
O4 Sm1 O5 75.4(2) 79 . ? 
O4 Sm1 O6 75.8(3) . . ? 
O4 Sm1 O6 75.8(3) 79 . ? 
O5 Sm1 O6 119.7(4) . . ? 
O4 Sm1 O8 75.5(3) . 181 ? 
O4 Sm1 O8 142.8(3) 79 181 ? 
O5 Sm1 O8 141.0(2) . 181 ? 
O6 Sm1 O8 76.8(3) . 181 ? 
O4 Sm1 O8 142.8(3) . . ? 
O4 Sm1 O8 75.5(3) 79 . ? 
O5 Sm1 O8 141.0(2) . . ? 
O6 Sm1 O8 76.8(3) . . ? 
O8 Sm1 O8 74.1(4) 181 . ? 
O4 Sm1 O2 80.7(3) . . ? 
O4 Sm1 O2 138.8(3) 79 . ? 
O5 Sm1 O2 77.3(4) . . ? 
O6 Sm1 O2 145.3(3) . . ? 
O8 Sm1 O2 72.8(3) 181 . ? 
O8 Sm1 O2 109.8(3) . . ? 
O4 Sm1 O2 138.8(3) . 74 ? 
O4 Sm1 O2 80.7(3) 79 74 ? 
O5 Sm1 O2 77.3(4) . 74 ? 
O6 Sm1 O2 145.3(3) . 74 ? 
O8 Sm1 O2 109.8(3) 181 74 ? 
O8 Sm1 O2 72.8(3) . 74 ? 
O2 Sm1 O2 63.4(4) . 74 ? 
O4 Sm1 O3 60.3(2) . . ? 
O4 Sm1 O3 60.3(2) 79 . ? 
O5 Sm1 O3 60.7(4) . . ? 
O6 Sm1 O3 59.0(4) . . ? 
O8 Sm1 O3 122.6(3) 181 . ? 
O8 Sm1 O3 122.6(3) . . ? 
O2 Sm1 O3 127.5(3) . . ? 
O2 Sm1 O3 127.5(3) 74 . ? 
O4 Sm1 Sm2 38.6(2) . . ? 
O4 Sm1 Sm2 94.9(2) 79 . ? 
O5 Sm1 Sm2 94.6(3) . . ? 
O6 Sm1 Sm2 37.93(14) . . ? 
O8 Sm1 Sm2 78.05(18) 181 . ? 
O8 Sm1 Sm2 113.27(17) . . ? 
O2 Sm1 Sm2 117.6(2) . . ? 
O2 Sm1 Sm2 171.5(2) 74 . ? 
O3 Sm1 Sm2 44.52(19) . . ? 
O4 Sm1 Sm2 94.9(2) . 79 ? 
O4 Sm1 Sm2 38.6(2) 79 79 ? 
O5 Sm1 Sm2 94.6(3) . 79 ? 
O6 Sm1 Sm2 37.93(14) . 79 ? 
O8 Sm1 Sm2 113.27(17) 181 79 ? 
O8 Sm1 Sm2 78.05(19) . 79 ? 
O2 Sm1 Sm2 171.5(2) . 79 ? 
O2 Sm1 Sm2 117.6(2) 74 79 ? 
O3 Sm1 Sm2 44.52(19) . 79 ? 
Sm2 Sm1 Sm2 59.94(3) . 79 ? 
O4 Sm1 Sm1 38.07(17) . 58 ? 
O4 Sm1 Sm1 94.68(19) 79 58 ? 
O5 Sm1 Sm1 38.2(2) . 58 ? 
O6 Sm1 Sm1 94.2(2) . 58 ? 
O8 Sm1 Sm1 112.0(2) 181 58 ? 
O8 Sm1 Sm1 167.95(19) . 58 ? 
O2 Sm1 Sm1 82.2(2) . 58 ? 
O2 Sm1 Sm1 112.9(2) 74 58 ? 
O3 Sm1 Sm1 45.41(19) . 58 ? 
Sm2 Sm1 Sm1 59.948(12) . 58 ? 
Sm2 Sm1 Sm1 89.927(15) 79 58 ? 
O6 Sm2 O6 119.9(4) 58 . ? 
O6 Sm2 O7 75.6(3) 58 . ? 
O6 Sm2 O7 75.6(3) . . ? 
O6 Sm2 O4 75.8(2) 58 . ? 
O6 Sm2 O4 75.8(2) . . ? 
O7 Sm2 O4 121.0(4) . . ? 
O6 Sm2 O1W 75.1(3) 58 115 ? 
O6 Sm2 O1W 141.9(3) . 115 ? 
O7 Sm2 O1W 141.3(2) . 115 ? 
O4 Sm2 O1W 74.8(3) . 115 ? 
O6 Sm2 O1W 141.9(3) 58 . ? 
O6 Sm2 O1W 75.1(3) . . ? 
O7 Sm2 O1W 141.3(2) . . ? 
O4 Sm2 O1W 74.8(3) . . ? 
O1W Sm2 O1W 74.2(4) 115 . ? 
O6 Sm2 O2W 78.5(3) 58 115 ? 
O6 Sm2 O2W 142.1(3) . 115 ? 
O7 Sm2 O2W 78.2(4) . 115 ? 
O4 Sm2 O2W 141.9(2) . 115 ? 
O1W Sm2 O2W 71.7(3) 115 115 ? 
O1W Sm2 O2W 112.1(3) . 115 ? 
O6 Sm2 O2W 142.1(3) 58 . ? 
O6 Sm2 O2W 78.5(3) . . ? 
O7 Sm2 O2W 78.2(4) . . ? 
O4 Sm2 O2W 141.9(2) . . ? 
O1W Sm2 O2W 112.1(3) 115 . ? 
O1W Sm2 O2W 71.7(3) . . ? 
O2W Sm2 O2W 69.7(5) 115 . ? 
O6 Sm2 O3 60.0(2) 58 . ? 
O6 Sm2 O3 60.0(2) . . ? 
O7 Sm2 O3 60.1(5) . . ? 
O4 Sm2 O3 60.8(4) . . ? 
O1W Sm2 O3 122.0(3) 115 . ? 
O1W Sm2 O3 122.0(3) . . ? 
O2W Sm2 O3 125.9(3) 115 . ? 
O2W Sm2 O3 125.9(3) . . ? 
O6 Sm2 Sm2 37.89(19) 58 58 ? 
O6 Sm2 Sm2 94.4(2) . 58 ? 
O7 Sm2 Sm2 38.6(2) . 58 ? 
O4 Sm2 Sm2 94.76(19) . 58 ? 
O1W Sm2 Sm2 111.7(2) 115 58 ? 
O1W Sm2 Sm2 166.55(18) . 58 ? 
O2W Sm2 Sm2 81.4(2) 115 58 ? 
O2W Sm2 Sm2 114.9(2) . 58 ? 
O3 Sm2 Sm2 44.57(19) . 58 ? 
O6 Sm2 Sm2 94.4(2) 58 79 ? 
O6 Sm2 Sm2 37.89(19) . 79 ? 
O7 Sm2 Sm2 38.6(2) . 79 ? 
O4 Sm2 Sm2 94.76(19) . 79 ? 
O1W Sm2 Sm2 166.55(18) 115 79 ? 
O1W Sm2 Sm2 111.7(2) . 79 ? 
O2W Sm2 Sm2 114.9(2) 115 79 ? 
O2W Sm2 Sm2 81.4(2) . 79 ? 
O3 Sm2 Sm2 44.57(19) . 79 ? 
Sm2 Sm2 Sm2 60.0 58 79 ? 
O6 Sm2 Sm1 38.3(2) 58 58 ? 
O6 Sm2 Sm1 94.7(2) . 58 ? 
O7 Sm2 Sm1 95.2(3) . 58 ? 
O4 Sm2 Sm1 38.28(13) . 58 ? 
O1W Sm2 Sm1 76.48(18) 115 58 ? 
O1W Sm2 Sm1 111.76(19) . 58 ? 
O2W Sm2 Sm1 114.6(2) 115 58 ? 
O2W Sm2 Sm1 171.4(2) . 58 ? 
O3 Sm2 Sm1 45.50(19) . 58 ? 
Sm2 Sm2 Sm1 60.032(13) 58 58 ? 
Sm2 Sm2 Sm1 90.073(15) 79 58 ? 
O2 Zn1 O2 104.4(4) 9 5 ? 
O2 Zn1 O2 104.4(4) 9 . ? 
O2 Zn1 O2 104.4(4) 5 . ? 
O2 Zn1 O1 114.2(3) 9 . ? 
O2 Zn1 O1 114.2(3) 5 . ? 
O2 Zn1 O1 114.2(3) . . ? 
O10 Cl1 O9 107.8(13) . 110 ? 
O10 Cl1 O9 107.8(13) . 5 ? 
O9 Cl1 O9 73(2) 110 5 ? 
O10 Cl1 O9 107.8(13) . 115 ? 
O9 Cl1 O9 111.1(12) 110 115 ? 
O9 Cl1 O9 41(2) 5 115 ? 
O10 Cl1 O9 107.8(13) . . ? 
O9 Cl1 O9 141(2) 110 . ? 
O9 Cl1 O9 111.1(12) 5 . ? 
O9 Cl1 O9 73(2) 115 . ? 
O10 Cl1 O9 107.8(13) . 9 ? 
O9 Cl1 O9 41(2) 110 9 ? 
O9 Cl1 O9 111.1(12) 5 9 ? 
O9 Cl1 O9 141(2) 115 9 ? 
O9 Cl1 O9 111.1(12) . 9 ? 
O10 Cl1 O9 107.8(13) . 120 ? 
O9 Cl1 O9 111.1(12) 110 120 ? 
O9 Cl1 O9 141(2) 5 120 ? 
O9 Cl1 O9 111.1(12) 115 120 ? 
O9 Cl1 O9 41(2) . 120 ? 
O9 Cl1 O9 73(2) 9 120 ? 
Cl2 Cl2 O11 75.2(13) 181 98_556 ? 
Cl2 Cl2 O11 75.2(13) 181 . ? 
O11 Cl2 O11 134(2) 98_556 . ? 
Cl2 Cl2 O13 174(2) 181 . ? 
O11 Cl2 O13 106.5(15) 98_556 . ? 
O11 Cl2 O13 106.5(15) . . ? 
Cl2 Cl2 O12 77.0(12) 181 . ? 
O11 Cl2 O12 103.1(14) 98_556 . ? 
O11 Cl2 O12 103.1(14) . . ? 
O13 Cl2 O12 97(3) . . ? 
Cl2 Cl2 O13 4.1(17) 181 181 ? 
O11 Cl2 O13 76.5(14) 98_556 181 ? 
O11 Cl2 O13 76.5(14) . 181 ? 
O13 Cl2 O13 170(4) . 181 ? 
O12 Cl2 O13 73(2) . 181 ? 
Zn1 O1 Zn1 109.5 . 51 ? 
Zn1 O1 Zn1 109.471(1) . 28 ? 
Zn1 O1 Zn1 109.5 51 28 ? 
Zn1 O1 Zn1 109.5 . 74 ? 
Zn1 O1 Zn1 109.471(1) 51 74 ? 
Zn1 O1 Zn1 109.5 28 74 ? 
Zn1 O2 Sm1 117.3(3) . . ? 
Zn1 O2 Sm1 117.3(3) . 74 ? 
Sm1 O2 Sm1 100.5(4) . 74 ? 
Zn1 O2 H2D 107.0 . . ? 
Sm1 O2 H2D 107.0 . . ? 
Sm1 O2 H2D 107.0 74 . ? 
Sm2 O3 Sm2 90.9(4) . 58 ? 
Sm2 O3 Sm2 90.9(4) . 79 ? 
Sm2 O3 Sm2 90.9(4) 58 79 ? 
Sm2 O3 Sm1 89.97(19) . 58 ? 
Sm2 O3 Sm1 89.97(19) 58 58 ? 
Sm2 O3 Sm1 178.8(6) 79 58 ? 
Sm2 O3 Sm1 89.97(19) . . ? 
Sm2 O3 Sm1 178.8(6) 58 . ? 
Sm2 O3 Sm1 89.97(19) 79 . ? 
Sm1 O3 Sm1 89.2(4) 58 . ? 
Sm2 O3 Sm1 178.8(6) . 79 ? 
Sm2 O3 Sm1 89.97(19) 58 79 ? 
Sm2 O3 Sm1 89.97(19) 79 79 ? 
Sm1 O3 Sm1 89.2(4) 58 79 ? 
Sm1 O3 Sm1 89.2(4) . 79 ? 
Sm1 O4 Sm1 103.9(3) . 58 ? 
Sm1 O4 Sm2 103.1(3) . . ? 
Sm1 O4 Sm2 103.1(3) 58 . ? 
Sm1 O4 H4A 115.0 . . ? 
Sm1 O4 H4A 115.0 58 . ? 
Sm2 O4 H4A 115.0 . . ? 
Sm1 O5 Sm1 103.6(4) 58 . ? 
Sm1 O5 Sm1 103.6(4) 58 79 ? 
Sm1 O5 Sm1 103.6(4) . 79 ? 
Sm1 O5 H5A 114.8 58 . ? 
Sm1 O5 H5A 114.8 . . ? 
Sm1 O5 H5A 114.8 79 . ? 
Sm2 O6 Sm2 104.2(4) . 79 ? 
Sm2 O6 Sm1 103.8(3) . . ? 
Sm2 O6 Sm1 103.8(3) 79 . ? 
Sm2 O6 H6A 114.6 . . ? 
Sm2 O6 H6A 114.6 79 . ? 
Sm1 O6 H6A 114.6 . . ? 
Sm2 O7 Sm2 102.9(4) . 58 ? 
Sm2 O7 Sm2 102.9(4) . 79 ? 
Sm2 O7 Sm2 102.9(4) 58 79 ? 
Sm2 O7 H7A 115.5 . . ? 
Sm2 O7 H7A 115.5 58 . ? 
Sm2 O7 H7A 115.5 79 . ? 
C1 O8 Sm1 137.4(8) . . ? 
O8 C1 O8 121.9(14) 110 . ? 
O8 C1 C2 119.0(7) 110 . ? 
O8 C1 C2 119.0(7) . . ? 
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 69.7(11) 120 . ? 
O9 O9 O9 120.000(12) 120 115 ? 
Cl1 O9 O9 53.5(12) . 115 ? 
Cl2 O11 Cl2 30(3) 181 . ? 
Cl2 O12 Cl2 26(2) 181 . ? 
Cl2 O13 Cl2 1.9(8) . 181 ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              24.99 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    2.750 
_refine_diff_density_min   -3.516 
_refine_diff_density_rms    0.255 

# 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 -0.031 -0.057 -0.038     24467      3920 ' '
   2  0.250  0.000  0.250        11         4 ' '
   3  0.750  0.000  0.250        11         4 ' '
   4  0.250  0.000  0.750        11         4 ' '
   5  0.750  0.000  0.750        11         4 ' '
   6  0.250  0.250  0.000        11         4 ' '
   7  0.750  0.250  0.000        11         4 ' '
   8  0.500  0.250  0.250        11         4 ' '
   9  0.000  0.250  0.250        11         4 ' '
  10  0.250  0.250  0.500        11         4 ' '
  11  0.750  0.250  0.500        11         4 ' '
  12  0.000  0.250  0.750        11         4 ' '
  13  0.500  0.250  0.750        11         4 ' '
  14  0.250  0.500  0.250        11         4 ' '
  15  0.750  0.500  0.250        11         4 ' '
  16  0.250  0.500  0.750        11         4 ' '
  17  0.750  0.500  0.750        11         4 ' '
  18  0.250  0.750  0.000        11         4 ' '
  19  0.750  0.750  0.000        11         4 ' '
  20  0.000  0.750  0.250        11         4 ' '
  21  0.500  0.750  0.250        11         4 ' '
  22  0.250  0.750  0.500        11         4 ' '
  23  0.750  0.750  0.500        11         4 ' '
  24  0.500  0.750  0.750        11         4 ' '
  25  0.000  0.750  0.750        11         4 ' '
_platon_squeeze_details
;
;

# compound1 RESULTS (APPEND TO CIF)

_platon_compound2_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_compound2
;
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_compound2
;
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_compound2
;
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