# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a-sr
_database_code_depnum_ccdc_archive 'CCDC 1876930'
_audit_update_record             
;
2018-11-03 deposited with the CCDC.
2019-01-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C32 H12 O18 Zn3, 2(C 2 N H 8), 3(C H 3 O H), 5(H 2 O)'
_chemical_formula_sum            'C39 H50 N2 O26 Zn3'
_chemical_formula_weight         1158.92

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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbca '

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

_cell_length_a                   16.274(5)
_cell_length_b                   10.787(3)
_cell_length_c                   24.384(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4281(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2567
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      22.27

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.798
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384
_exptl_absorpt_coefficient_mu    1.770
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  1.67
_exptl_absorpt_correction_T_max  28.48
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25796
_diffrn_reflns_av_R_equivalents  0.0856
_diffrn_reflns_av_sigmaI/netI    0.0887
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.48
_reflns_number_total             5370
_reflns_number_gt                2985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_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  'Bruker SHELXTL'

_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)+(0.0611P)²+1.0525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5370
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_restrained_S_all      0.776
_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
Zn1 Zn 0.04695(2) 0.63061(4) 0.378880(14) 0.02854(12) Uani 1 1 d . . .
Zn2 Zn 0.0000 0.5000 0.5000 0.03245(15) Uani 1 2 d S . .
C1 C 0.26886(19) 0.5114(3) 0.57342(14) 0.0294(8) Uani 1 1 d . . .
C2 C 0.21716(19) 0.5260(3) 0.52934(13) 0.0282(8) Uani 1 1 d . . .
H2 H 0.1740 0.4709 0.5238 0.034 Uiso 1 1 calc R . .
C3 C 0.22957(18) 0.6225(3) 0.49351(13) 0.0277(7) Uani 1 1 d . . .
C4 C 0.1689(2) 0.6433(4) 0.44870(14) 0.0353(8) Uani 1 1 d . . .
C5 C 0.2961(2) 0.6996(3) 0.50065(13) 0.0317(8) Uani 1 1 d . . .
H5 H 0.3054 0.7638 0.4759 0.038 Uiso 1 1 calc R . .
C6 C 0.34876(19) 0.6826(3) 0.54397(13) 0.0274(7) Uani 1 1 d . . .
C7 C 0.42048(19) 0.7673(3) 0.55219(14) 0.0282(7) Uani 1 1 d . . .
C8 C 0.3345(2) 0.5891(3) 0.58111(14) 0.0321(8) Uani 1 1 d . . .
H8 H 0.3690 0.5787 0.6112 0.038 Uiso 1 1 calc R . .
C9 C 0.3065(2) 0.3586(3) 0.63913(14) 0.0304(7) Uani 1 1 d . . .
C10 C 0.3162(2) 0.3829(3) 0.69345(14) 0.0346(8) Uani 1 1 d . . .
H10 H 0.2861 0.4457 0.7101 0.042 Uiso 1 1 calc R . .
C11 C 0.3713(2) 0.3135(3) 0.72358(14) 0.0329(8) Uani 1 1 d . . .
C12 C 0.3843(2) 0.3459(4) 0.78228(15) 0.0429(10) Uani 1 1 d . . .
C13 C 0.4139(2) 0.2191(3) 0.69838(14) 0.0342(8) Uani 1 1 d . . .
H13 H 0.4493 0.1701 0.7190 0.041 Uiso 1 1 calc R . .
C14 C 0.4052(2) 0.1958(3) 0.64319(13) 0.0301(8) Uani 1 1 d . . .
C15 C 0.4516(2) 0.0949(3) 0.61532(14) 0.0317(8) Uani 1 1 d . . .
C16 C 0.3509(2) 0.2676(3) 0.61335(13) 0.0325(8) Uani 1 1 d . . .
H16 H 0.3446 0.2544 0.5759 0.039 Uiso 1 1 calc R . .
O1 O 0.24571(14) 0.4212(2) 0.61042(9) 0.0365(6) Uani 1 1 d . . .
O2 O 0.10606(13) 0.5713(2) 0.44557(9) 0.0325(5) Uani 1 1 d . . .
O3 O 0.17760(18) 0.7278(3) 0.41617(12) 0.0641(9) Uani 1 1 d . . .
O4 O 0.43386(13) 0.8451(2) 0.51587(10) 0.0336(6) Uani 1 1 d . . .
O5 O 0.46113(15) 0.7547(2) 0.59509(10) 0.0447(7) Uani 1 1 d . . .
O6 O 0.45302(14) 0.0958(2) 0.56459(9) 0.0363(6) Uani 1 1 d . . .
O7 O 0.48620(16) 0.0178(2) 0.64525(10) 0.0483(7) Uani 1 1 d . . .
O8 O 0.43690(15) 0.2836(3) 0.80865(9) 0.0436(7) Uani 1 1 d . . .
O9 O 0.3468(2) 0.4307(3) 0.80329(12) 0.0801(11) Uani 1 1 d . . .


_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
Zn1 O8 1.964(2) 2_564 ?
Zn1 O7 1.972(3) 4_456 ?
Zn1 O5 1.971(2) 4_466 ?
Zn1 O2 1.995(2) . ?
Zn2 O6 2.033(2) 4_456 ?
Zn2 O6 2.033(2) 8_665 ?
Zn2 O4 2.025(2) 8_655 ?
Zn2 O4 2.025(2) 4_466 ?
Zn2 O2 2.309(2) 5_566 ?
Zn2 O2 2.309(2) . ?
C1 C2 1.374(4) . ?
C1 C8 1.370(4) . ?
C1 O1 1.379(4) . ?
C2 C3 1.373(5) . ?
C3 C5 1.377(4) . ?
C3 C4 1.489(4) . ?
C4 O3 1.217(4) . ?
C4 O2 1.286(4) . ?
C5 C6 1.373(4) . ?
C6 C8 1.376(5) . ?
C6 C7 1.496(4) . ?
C7 O5 1.245(4) . ?
C7 O4 1.239(4) . ?
C9 C10 1.359(4) . ?
C9 C16 1.372(5) . ?
C9 O1 1.387(4) . ?
C10 C11 1.380(5) . ?
C11 C13 1.377(5) . ?
C11 C12 1.489(5) . ?
C12 O9 1.213(4) . ?
C12 O8 1.264(4) . ?
C13 C14 1.376(4) . ?
C14 C16 1.382(5) . ?
C14 C15 1.489(5) . ?
C15 O6 1.237(4) . ?
C15 O7 1.241(4) . ?
O4 Zn2 2.025(2) 4_566 ?
O5 Zn1 1.971(2) 4_566 ?
O6 Zn2 2.033(2) 4_556 ?
O7 Zn1 1.972(3) 4_556 ?
O8 Zn1 1.964(2) 2_565 ?

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
O8 Zn1 O7 100.92(11) 2_564 4_456 ?
O8 Zn1 O5 94.58(11) 2_564 4_466 ?
O7 Zn1 O5 104.52(12) 4_456 4_466 ?
O8 Zn1 O2 142.87(10) 2_564 . ?
O7 Zn1 O2 102.99(10) 4_456 . ?
O5 Zn1 O2 106.28(10) 4_466 . ?
O6 Zn2 O6 180.0 4_456 8_665 ?
O6 Zn2 O4 85.89(10) 4_456 8_655 ?
O6 Zn2 O4 94.11(10) 8_665 8_655 ?
O6 Zn2 O4 94.11(10) 4_456 4_466 ?
O6 Zn2 O4 85.89(10) 8_665 4_466 ?
O4 Zn2 O4 180.00(13) 8_655 4_466 ?
O6 Zn2 O2 89.70(9) 4_456 5_566 ?
O6 Zn2 O2 90.30(9) 8_665 5_566 ?
O4 Zn2 O2 90.72(9) 8_655 5_566 ?
O4 Zn2 O2 89.28(9) 4_466 5_566 ?
O6 Zn2 O2 90.30(9) 4_456 . ?
O6 Zn2 O2 89.70(9) 8_665 . ?
O4 Zn2 O2 89.28(9) 8_655 . ?
O4 Zn2 O2 90.72(9) 4_466 . ?
O2 Zn2 O2 180.0 5_566 . ?
C2 C1 C8 120.9(3) . . ?
C2 C1 O1 115.2(3) . . ?
C8 C1 O1 123.7(3) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 C5 119.5(3) . . ?
C2 C3 C4 118.9(3) . . ?
C5 C3 C4 121.5(3) . . ?
O3 C4 O2 120.4(3) . . ?
O3 C4 C3 120.9(3) . . ?
O2 C4 C3 118.7(3) . . ?
C6 C5 C3 120.5(3) . . ?
C5 C6 C8 119.9(3) . . ?
C5 C6 C7 120.6(3) . . ?
C8 C6 C7 119.5(3) . . ?
O5 C7 O4 125.5(3) . . ?
O5 C7 C6 117.4(3) . . ?
O4 C7 C6 117.1(3) . . ?
C6 C8 C1 119.4(3) . . ?
C10 C9 C16 121.5(3) . . ?
C10 C9 O1 118.8(3) . . ?
C16 C9 O1 119.5(3) . . ?
C9 C10 C11 119.3(3) . . ?
C13 C11 C10 119.4(3) . . ?
C13 C11 C12 122.1(3) . . ?
C10 C11 C12 118.5(3) . . ?
O9 C12 O8 121.8(4) . . ?
O9 C12 C11 120.8(4) . . ?
O8 C12 C11 117.4(3) . . ?
C11 C13 C14 121.3(3) . . ?
C16 C14 C13 118.6(3) . . ?
C16 C14 C15 119.6(3) . . ?
C13 C14 C15 121.8(3) . . ?
O6 C15 O7 125.8(3) . . ?
O6 C15 C14 117.4(3) . . ?
O7 C15 C14 116.8(3) . . ?
C14 C16 C9 119.8(3) . . ?
C1 O1 C9 118.6(3) . . ?
C4 O2 Zn1 103.8(2) . . ?
C4 O2 Zn2 139.6(2) . . ?
Zn1 O2 Zn2 102.41(9) . . ?
C7 O4 Zn2 142.1(2) . 4_566 ?
C7 O5 Zn1 125.3(2) . 4_566 ?
C15 O6 Zn2 141.0(2) . 4_556 ?
C15 O7 Zn1 126.6(2) . 4_556 ?
C12 O8 Zn1 106.5(2) . 2_565 ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.083
