# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_a15218
_database_code_depnum_ccdc_archive 'CCDC 1426195'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 O20 Sr2'
_chemical_formula_sum            'C28 H20 O20 Sr2'
_chemical_formula_weight         851.68

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   8.9442(9)
_cell_length_b                   25.154(2)
_cell_length_c                   6.7966(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.632(7)
_cell_angle_gamma                90.00
_cell_volume                     1511.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2237
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(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  KappaCCD
_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            9558
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.07
_reflns_number_total             2660
_reflns_number_gt                2047
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0623P)²+2.5157P] 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         2660
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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
C1 C 0.6650(6) 0.6235(2) 0.8688(7) 0.0212(12) Uani 1 1 d . . .
C2 C 0.5678(5) 0.6710(2) 0.7971(7) 0.0157(11) Uani 1 1 d . . .
C3 C 0.6403(6) 0.7189(2) 0.7970(7) 0.0204(12) Uani 1 1 d . . .
H3 H 0.7476 0.7196 0.8134 0.025 Uiso 1 1 calc R . .
C4 C 0.5600(6) 0.7672(2) 0.7734(7) 0.0236(12) Uani 1 1 d . . .
H4 H 0.6130 0.7999 0.7760 0.028 Uiso 1 1 calc R . .
C5 C 0.4044(6) 0.7666(2) 0.7464(7) 0.0167(11) Uani 1 1 d . . .
C6 C 0.3212(6) 0.8164(2) 0.7352(7) 0.0212(12) Uani 1 1 d . . .
C7 C 0.0798(6) 0.7680(2) 0.6830(7) 0.0233(12) Uani 1 1 d . . .
C8 C 0.1643(6) 0.7175(2) 0.7029(7) 0.0184(11) Uani 1 1 d . . .
C9 C 0.3246(5) 0.7177(2) 0.7348(6) 0.0147(11) Uani 1 1 d . . .
C10 C 0.4058(5) 0.6683(2) 0.7579(6) 0.0140(11) Uani 1 1 d . . .
C11 C 0.3188(5) 0.62018(19) 0.7423(7) 0.0144(11) Uani 1 1 d . . .
C12 C 0.3886(5) 0.5656(2) 0.7459(7) 0.0168(11) Uani 1 1 d . . .
C13 C 0.1620(6) 0.6221(2) 0.7156(7) 0.0212(12) Uani 1 1 d . . .
H13 H 0.1064 0.5898 0.7115 0.025 Uiso 1 1 calc R . .
C14 C 0.0839(6) 0.6704(2) 0.6945(7) 0.0208(12) Uani 1 1 d . . .
H14 H -0.0235 0.6709 0.6746 0.025 Uiso 1 1 calc R . .
O1 O 0.6238(4) 0.59713(15) 1.0076(5) 0.0279(9) Uani 1 1 d . . .
O2 O 0.7847(4) 0.61551(15) 0.7967(5) 0.0272(9) Uani 1 1 d . . .
O3 O 0.3783(4) 0.86067(14) 0.7525(5) 0.0288(9) Uani 1 1 d . . .
O4 O 0.1652(4) 0.81473(14) 0.7016(5) 0.0281(9) Uani 1 1 d . . .
O5 O -0.0553(4) 0.77332(16) 0.6568(6) 0.0377(10) Uani 1 1 d . . .
O6 O 0.3598(4) 0.53346(13) 0.8794(5) 0.0181(8) Uani 1 1 d . . .
O7 O 0.4661(4) 0.55330(13) 0.6122(5) 0.0201(8) Uani 1 1 d . . .
O8 O 0.2177(4) 0.5169(2) 1.2652(7) 0.0589(15) Uani 1 1 d . . .
O9 O 0.7552(5) 0.5687(2) 1.4306(6) 0.0675(16) Uani 1 1 d . . .
O10 O 0.9697(6) 0.5879(3) 0.1679(9) 0.0463(17) Uani 0.70 1 d P . .
O10' O 0.9253(15) 0.5460(6) 0.096(2) 0.042(4) Uiso 0.30 1 d P . .
Sr1 Sr 0.48891(5) 0.547415(19) 1.24495(6) 0.01572(19) Uani 1 1 d . . .
H8A H 0.2213 0.5017 1.3963 0.019 Uiso 1 1 d R . .
H8B H 0.1120 0.5374 1.2126 0.019 Uiso 1 1 d R . .
H9A H 0.7760 0.5721 1.5600 0.019 Uiso 1 1 d R . .
H9B H 0.8333 0.5521 1.3954 0.019 Uiso 1 1 d 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
C1 O1 1.252(6) . ?
C1 O2 1.258(6) . ?
C1 C2 1.515(7) . ?
C2 C3 1.368(7) . ?
C2 C10 1.435(7) . ?
C3 C4 1.407(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(8) . ?
C4 H4 0.9500 . ?
C5 C9 1.420(7) . ?
C5 C6 1.452(7) . ?
C6 O3 1.224(6) . ?
C6 O4 1.380(6) . ?
C7 O5 1.202(6) . ?
C7 O4 1.396(6) . ?
C7 C8 1.475(7) . ?
C8 C14 1.382(7) . ?
C8 C9 1.417(7) . ?
C9 C10 1.435(7) . ?
C10 C11 1.434(7) . ?
C11 C13 1.388(7) . ?
C11 C12 1.508(7) . ?
C12 O7 1.261(6) . ?
C12 O6 1.269(6) . ?
C12 Sr1 3.043(5) 3_667 ?
C12 Sr1 3.406(5) . ?
C13 C14 1.398(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O1 Sr1 2.492(3) . ?
O3 Sr1 2.518(4) 4_575 ?
O6 Sr1 2.601(3) . ?
O6 Sr1 2.651(3) 3_667 ?
O7 Sr1 2.539(3) 1_554 ?
O7 Sr1 2.721(3) 3_667 ?
O8 Sr1 2.568(4) . ?
O8 H8A 0.9654 . ?
O8 H8B 1.0892 . ?
O9 Sr1 2.579(4) . ?
O9 H9A 0.8754 . ?
O9 H9B 0.8777 . ?
O10 O10' 1.204(15) . ?
Sr1 O3 2.518(4) 4_576 ?
Sr1 O7 2.539(3) 1_556 ?
Sr1 O6 2.651(3) 3_667 ?
Sr1 O7 2.721(3) 3_667 ?
Sr1 C12 3.043(5) 3_667 ?
Sr1 Sr1 4.1248(9) 3_667 ?
Sr1 Sr1 4.1884(9) 3_668 ?

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 C1 O2 125.0(5) . . ?
O1 C1 C2 116.1(4) . . ?
O2 C1 C2 118.7(4) . . ?
C3 C2 C10 120.5(5) . . ?
C3 C2 C1 116.5(4) . . ?
C10 C2 C1 122.5(4) . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C9 120.3(5) . . ?
C4 C5 C6 119.9(5) . . ?
C9 C5 C6 119.7(5) . . ?
O3 C6 O4 116.1(5) . . ?
O3 C6 C5 125.2(5) . . ?
O4 C6 C5 118.7(5) . . ?
O5 C7 O4 116.4(5) . . ?
O5 C7 C8 126.8(5) . . ?
O4 C7 C8 116.8(5) . . ?
C14 C8 C9 121.2(5) . . ?
C14 C8 C7 118.6(5) . . ?
C9 C8 C7 120.2(5) . . ?
C8 C9 C5 120.0(5) . . ?
C8 C9 C10 119.8(5) . . ?
C5 C9 C10 120.2(4) . . ?
C11 C10 C2 125.1(5) . . ?
C11 C10 C9 117.5(4) . . ?
C2 C10 C9 117.4(4) . . ?
C13 C11 C10 120.4(5) . . ?
C13 C11 C12 116.2(4) . . ?
C10 C11 C12 123.3(4) . . ?
O7 C12 O6 123.5(5) . . ?
O7 C12 C11 118.8(4) . . ?
O6 C12 C11 117.6(4) . . ?
O7 C12 Sr1 63.3(3) . 3_667 ?
O6 C12 Sr1 60.2(3) . 3_667 ?
C11 C12 Sr1 176.6(3) . 3_667 ?
O7 C12 Sr1 126.4(3) . . ?
O6 C12 Sr1 41.8(2) . . ?
C11 C12 Sr1 100.7(3) . . ?
Sr1 C12 Sr1 79.30(11) 3_667 . ?
C11 C13 C14 121.5(5) . . ?
C11 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C8 C14 C13 119.5(5) . . ?
C8 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C1 O1 Sr1 168.2(3) . . ?
C6 O3 Sr1 173.3(3) . 4_575 ?
C6 O4 C7 124.5(4) . . ?
C12 O6 Sr1 119.2(3) . . ?
C12 O6 Sr1 95.3(3) . 3_667 ?
Sr1 O6 Sr1 103.50(11) . 3_667 ?
C12 O7 Sr1 149.0(3) . 1_554 ?
C12 O7 Sr1 92.2(3) . 3_667 ?
Sr1 O7 Sr1 105.48(11) 1_554 3_667 ?
Sr1 O8 H8A 105.5 . . ?
Sr1 O8 H8B 128.4 . . ?
H8A O8 H8B 113.4 . . ?
Sr1 O9 H9A 123.6 . . ?
Sr1 O9 H9B 118.8 . . ?
H9A O9 H9B 105.2 . . ?
O1 Sr1 O3 77.43(12) . 4_576 ?
O1 Sr1 O7 136.52(12) . 1_556 ?
O3 Sr1 O7 80.59(11) 4_576 1_556 ?
O1 Sr1 O8 137.58(12) . . ?
O3 Sr1 O8 84.05(15) 4_576 . ?
O7 Sr1 O8 75.44(13) 1_556 . ?
O1 Sr1 O9 73.19(14) . . ?
O3 Sr1 O9 97.81(16) 4_576 . ?
O7 Sr1 O9 73.24(12) 1_556 . ?
O8 Sr1 O9 147.83(14) . . ?
O1 Sr1 O6 68.78(11) . . ?
O3 Sr1 O6 91.38(11) 4_576 . ?
O7 Sr1 O6 148.98(11) 1_556 . ?
O8 Sr1 O6 73.95(13) . . ?
O9 Sr1 O6 137.75(12) . . ?
O1 Sr1 O6 81.88(11) . 3_667 ?
O3 Sr1 O6 158.74(11) 4_576 3_667 ?
O7 Sr1 O6 118.59(10) 1_556 3_667 ?
O8 Sr1 O6 108.61(14) . 3_667 ?
O9 Sr1 O6 80.65(14) . 3_667 ?
O6 Sr1 O6 76.50(11) . 3_667 ?
O1 Sr1 O7 129.65(11) . 3_667 ?
O3 Sr1 O7 152.25(10) 4_576 3_667 ?
O7 Sr1 O7 74.52(11) 1_556 3_667 ?
O8 Sr1 O7 78.05(13) . 3_667 ?
O9 Sr1 O7 86.71(16) . 3_667 ?
O6 Sr1 O7 103.64(10) . 3_667 ?
O6 Sr1 O7 49.00(9) 3_667 3_667 ?
O1 Sr1 C12 105.90(12) . 3_667 ?
O3 Sr1 C12 176.67(12) 4_576 3_667 ?
O7 Sr1 C12 96.68(12) 1_556 3_667 ?
O8 Sr1 C12 93.43(15) . 3_667 ?
O9 Sr1 C12 83.16(16) . 3_667 ?
O6 Sr1 C12 90.01(12) . 3_667 ?
O6 Sr1 C12 24.54(11) 3_667 3_667 ?
O7 Sr1 C12 24.47(11) 3_667 3_667 ?
O1 Sr1 C12 50.86(12) . . ?
O3 Sr1 C12 81.47(12) 4_576 . ?
O7 Sr1 C12 157.36(12) 1_556 . ?
O8 Sr1 C12 89.07(13) . . ?
O9 Sr1 C12 123.04(13) . . ?
O6 Sr1 C12 18.98(11) . . ?
O6 Sr1 C12 81.73(11) 3_667 . ?
O7 Sr1 C12 118.86(11) 3_667 . ?
C12 Sr1 C12 100.70(11) 3_667 . ?
O1 Sr1 Sr1 71.39(9) . 3_667 ?
O3 Sr1 Sr1 127.88(8) 4_576 3_667 ?
O7 Sr1 Sr1 147.99(8) 1_556 3_667 ?
O8 Sr1 Sr1 91.76(12) . 3_667 ?
O9 Sr1 Sr1 111.25(10) . 3_667 ?
O6 Sr1 Sr1 38.67(7) . 3_667 ?
O6 Sr1 Sr1 37.82(7) 3_667 3_667 ?
O7 Sr1 Sr1 74.17(7) 3_667 3_667 ?
C12 Sr1 Sr1 54.24(9) 3_667 3_667 ?
C12 Sr1 Sr1 46.46(9) . 3_667 ?
O1 Sr1 Sr1 148.70(8) . 3_668 ?
O3 Sr1 Sr1 118.42(8) 4_576 3_668 ?
O7 Sr1 Sr1 38.77(7) 1_556 3_668 ?
O8 Sr1 Sr1 73.32(9) . 3_668 ?
O9 Sr1 Sr1 77.76(12) . 3_668 ?
O6 Sr1 Sr1 132.28(7) . 3_668 ?
O6 Sr1 Sr1 82.17(7) 3_667 3_668 ?
O7 Sr1 Sr1 35.75(7) 3_667 3_668 ?
C12 Sr1 Sr1 58.61(9) 3_667 3_668 ?
C12 Sr1 Sr1 150.83(9) . 3_668 ?
Sr1 Sr1 Sr1 109.68(2) 3_667 3_668 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.159
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.158
