# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_am

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H90 O18 Sr (H2O)'
_chemical_formula_sum            'C78 H92 O19 Sr'
_chemical_formula_weight         1421.1934

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P n -3 n'
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-1/2'

_cell_length_a                   28.3335(2)
_cell_length_b                   28.3335(2)
_cell_length_c                   28.3335(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22745.8(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    174(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.092
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5920
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   'SADABS 2012/1'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      174(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            106573
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.02
_diffrn_reflns_theta_max         24.03
_reflns_number_total             3015
_reflns_number_gt                2573
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  Platon

_refine_special_details          SQUEEZE

_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)+(0.0606P)²+25.7641P] 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         3015
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 1.0000 0.5000 1.0000 0.0169(2) Uani 1 6 d S . .
O1 O 1.05119(6) 0.42025(6) 0.99976(6) 0.0197(4) Uani 1 1 d . . .
O2 O 1.06491(7) 0.34381(7) 1.01462(8) 0.0355(5) Uani 1 1 d . . .
O3 O 0.95897(6) 0.40733(6) 0.99545(6) 0.0175(4) Uani 1 1 d . . .
C3 C 0.91043(9) 0.39762(9) 0.99062(9) 0.0163(6) Uani 1 1 d . . .
C9 C 0.91959(10) 0.40177(9) 0.90004(10) 0.0203(6) Uani 1 1 d . . .
H9A H 0.9011 0.3892 0.8741 0.024 Uiso 1 1 calc R . .
H9B H 0.9216 0.4356 0.8953 0.024 Uiso 1 1 calc R . .
C8 C 0.89172(9) 0.39346(9) 0.94516(9) 0.0168(6) Uani 1 1 d . . .
C7 C 0.84319(9) 0.38644(9) 0.94134(10) 0.0196(6) Uani 1 1 d . . .
H7A H 0.8302 0.3833 0.9114 0.024 Uiso 1 1 calc R . .
C4 C 0.88202(9) 0.39548(9) 1.03090(9) 0.0168(6) Uani 1 1 d . . .
C1 C 1.03692(10) 0.38030(10) 1.00664(9) 0.0205(6) Uani 1 1 d . . .
C5 C 0.83395(9) 0.38834(9) 1.02469(9) 0.0199(6) Uani 1 1 d . . .
H5A H 0.8148 0.3865 1.0513 0.024 Uiso 1 1 calc R . .
C6 C 0.81309(9) 0.38383(9) 0.98030(10) 0.0188(6) Uani 1 1 d . . .
C2 C 0.98665(10) 0.36647(10) 1.00624(10) 0.0196(6) Uani 1 1 d . . .
H2A H 0.9814 0.3422 0.9827 0.024 Uiso 1 1 calc R . .
H2B H 0.9777 0.3540 1.0368 0.024 Uiso 1 1 calc R . .
C10 C 0.76003(10) 0.37706(10) 0.97302(10) 0.0271(7) Uani 1 1 d . . .
C11 C 0.73331(11) 0.37580(13) 1.01919(12) 0.0423(9) Uani 1 1 d . . .
H11A H 0.7448 0.3502 1.0382 0.063 Uiso 1 1 calc R . .
H11B H 0.7003 0.3713 1.0130 0.063 Uiso 1 1 calc R . .
H11C H 0.7379 0.4051 1.0357 0.063 Uiso 1 1 calc R . .
C12 C 0.74133(12) 0.41786(14) 0.94244(15) 0.0558(11) Uani 1 1 d . . .
H12A H 0.7466 0.4473 0.9584 0.084 Uiso 1 1 calc R . .
H12B H 0.7081 0.4137 0.9371 0.084 Uiso 1 1 calc R . .
H12C H 0.7576 0.4181 0.9127 0.084 Uiso 1 1 calc R . .
C13 C 0.75135(12) 0.33046(13) 0.94643(13) 0.0503(10) Uani 1 1 d . . .
H13A H 0.7630 0.3046 0.9649 0.075 Uiso 1 1 calc R . .
H13B H 0.7675 0.3313 0.9166 0.075 Uiso 1 1 calc R . .
H13C H 0.7181 0.3265 0.9412 0.075 Uiso 1 1 calc R . .


_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
Sr1 O1 2.6850(18) 30_756 ?
Sr1 O1 2.6850(18) 25_767 ?
Sr1 O1 2.6850(18) 36_657 ?
Sr1 O1 2.6850(18) . ?
Sr1 O1 2.6850(18) 12_665 ?
Sr1 O1 2.6850(18) 6_566 ?
Sr1 O3 2.8744(18) 25_767 ?
Sr1 O3 2.8744(18) 30_756 ?
Sr1 O3 2.8744(18) 12_665 ?
Sr1 O3 2.8744(18) . ?
Sr1 O3 2.8744(18) 36_657 ?
Sr1 O3 2.8744(18) 6_566 ?
O1 C1 1.218(3) . ?
O2 C1 1.322(3) . ?
O3 C3 1.409(3) . ?
O3 C2 1.431(3) . ?
C3 C4 1.398(4) . ?
C3 C8 1.398(4) . ?
C9 C4 1.516(4) 30_756 ?
C9 C8 1.521(4) . ?
C8 C7 1.394(4) . ?
C7 C6 1.397(4) . ?
C4 C5 1.388(4) . ?
C4 C9 1.516(4) 36_657 ?
C1 C2 1.477(4) . ?
C5 C6 1.395(4) . ?
C6 C10 1.530(4) . ?
C10 C11 1.512(4) . ?
C10 C12 1.539(5) . ?
C10 C13 1.540(4) . ?

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
O1 Sr1 O1 63.19(6) 30_756 25_767 ?
O1 Sr1 O1 63.19(6) 30_756 36_657 ?
O1 Sr1 O1 63.19(6) 25_767 36_657 ?
O1 Sr1 O1 116.81(6) 30_756 . ?
O1 Sr1 O1 180.0 25_767 . ?
O1 Sr1 O1 116.81(6) 36_657 . ?
O1 Sr1 O1 116.81(6) 30_756 12_665 ?
O1 Sr1 O1 116.81(6) 25_767 12_665 ?
O1 Sr1 O1 180.000(1) 36_657 12_665 ?
O1 Sr1 O1 63.19(6) . 12_665 ?
O1 Sr1 O1 180.0 30_756 6_566 ?
O1 Sr1 O1 116.81(6) 25_767 6_566 ?
O1 Sr1 O1 116.81(6) 36_657 6_566 ?
O1 Sr1 O1 63.19(6) . 6_566 ?
O1 Sr1 O1 63.19(6) 12_665 6_566 ?
O1 Sr1 O3 62.82(5) 30_756 25_767 ?
O1 Sr1 O3 56.60(5) 25_767 25_767 ?
O1 Sr1 O3 111.53(5) 36_657 25_767 ?
O1 Sr1 O3 123.40(5) . 25_767 ?
O1 Sr1 O3 68.47(5) 12_665 25_767 ?
O1 Sr1 O3 117.18(5) 6_566 25_767 ?
O1 Sr1 O3 56.60(5) 30_756 30_756 ?
O1 Sr1 O3 111.53(5) 25_767 30_756 ?
O1 Sr1 O3 62.82(5) 36_657 30_756 ?
O1 Sr1 O3 68.47(5) . 30_756 ?
O1 Sr1 O3 117.18(5) 12_665 30_756 ?
O1 Sr1 O3 123.40(5) 6_566 30_756 ?
O3 Sr1 O3 113.09(3) 25_767 30_756 ?
O1 Sr1 O3 68.47(5) 30_756 12_665 ?
O1 Sr1 O3 117.18(5) 25_767 12_665 ?
O1 Sr1 O3 123.40(5) 36_657 12_665 ?
O1 Sr1 O3 62.82(5) . 12_665 ?
O1 Sr1 O3 56.60(5) 12_665 12_665 ?
O1 Sr1 O3 111.53(5) 6_566 12_665 ?
O3 Sr1 O3 66.91(3) 25_767 12_665 ?
O3 Sr1 O3 66.91(3) 30_756 12_665 ?
O1 Sr1 O3 117.18(5) 30_756 . ?
O1 Sr1 O3 123.40(5) 25_767 . ?
O1 Sr1 O3 68.47(5) 36_657 . ?
O1 Sr1 O3 56.60(5) . . ?
O1 Sr1 O3 111.53(5) 12_665 . ?
O1 Sr1 O3 62.82(5) 6_566 . ?
O3 Sr1 O3 180.000(1) 25_767 . ?
O3 Sr1 O3 66.91(3) 30_756 . ?
O3 Sr1 O3 113.09(3) 12_665 . ?
O1 Sr1 O3 111.53(5) 30_756 36_657 ?
O1 Sr1 O3 62.82(5) 25_767 36_657 ?
O1 Sr1 O3 56.60(5) 36_657 36_657 ?
O1 Sr1 O3 117.18(5) . 36_657 ?
O1 Sr1 O3 123.40(5) 12_665 36_657 ?
O1 Sr1 O3 68.47(5) 6_566 36_657 ?
O3 Sr1 O3 113.09(3) 25_767 36_657 ?
O3 Sr1 O3 113.09(3) 30_756 36_657 ?
O3 Sr1 O3 180.0 12_665 36_657 ?
O3 Sr1 O3 66.91(3) . 36_657 ?
O1 Sr1 O3 123.40(5) 30_756 6_566 ?
O1 Sr1 O3 68.47(5) 25_767 6_566 ?
O1 Sr1 O3 117.18(5) 36_657 6_566 ?
O1 Sr1 O3 111.53(5) . 6_566 ?
O1 Sr1 O3 62.82(5) 12_665 6_566 ?
O1 Sr1 O3 56.60(5) 6_566 6_566 ?
O3 Sr1 O3 66.91(3) 25_767 6_566 ?
O3 Sr1 O3 180.0 30_756 6_566 ?
O3 Sr1 O3 113.09(3) 12_665 6_566 ?
O3 Sr1 O3 113.09(3) . 6_566 ?
O3 Sr1 O3 66.91(3) 36_657 6_566 ?
C1 O1 Sr1 127.06(17) . . ?
C3 O3 C2 113.42(19) . . ?
C3 O3 Sr1 125.27(14) . . ?
C2 O3 Sr1 120.51(14) . . ?
C4 C3 C8 122.0(2) . . ?
C4 C3 O3 119.4(2) . . ?
C8 C3 O3 118.4(2) . . ?
C4 C9 C8 119.7(2) 30_756 . ?
C7 C8 C3 117.2(2) . . ?
C7 C8 C9 118.0(2) . . ?
C3 C8 C9 124.4(2) . . ?
C8 C7 C6 123.3(3) . . ?
C5 C4 C3 117.9(2) . . ?
C5 C4 C9 119.5(2) . 36_657 ?
C3 C4 C9 122.6(2) . 36_657 ?
O1 C1 O2 123.7(3) . . ?
O1 C1 C2 124.4(2) . . ?
O2 C1 C2 111.8(2) . . ?
C4 C5 C6 122.9(2) . . ?
C5 C6 C7 116.7(2) . . ?
C5 C6 C10 123.3(2) . . ?
C7 C6 C10 120.0(2) . . ?
O3 C2 C1 108.4(2) . . ?
C11 C10 C6 112.2(2) . . ?
C11 C10 C12 109.4(3) . . ?
C6 C10 C12 108.7(2) . . ?
C11 C10 C13 108.9(3) . . ?
C6 C10 C13 109.3(2) . . ?
C12 C10 C13 108.3(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.03
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.048


# 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 0.225 0.155 0.199 5349 1914 ' '
2 0.723 -0.163 0.696 5349 1913 ' '
_platon_squeeze_details          
'3827 electrons were removed from the unit cell, giving 9.97 electrons for each formula unit. We ascribe these to one water molecule for each formula unit. Examination of the e-density map in the void space showed isolated and disordered atoms consistent with  single oxygens.'




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/acetonitrile 1:1'
_database_code_depnum_ccdc_archive 'CCDC 1014654'
