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

####################################################################### 
# 
# 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 1055333'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;

_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
####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1055334'
_audit_update_record             
;
2015-03-20 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;

_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            colorless
_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
