# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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
_database_code_depnum_ccdc_archive 'CCDC 1945598'
loop_
_audit_author_name
_audit_author_address
'Hongzhu Xing'
;Northeast Normal University
China
;
_audit_update_record             
;
2019-08-06 deposited with the CCDC.	2019-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H32 O10 Zn3'
_chemical_formula_weight         1157.07

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   37.121(3)
_cell_length_b                   30.255(3)
_cell_length_c                   6.0011(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.396(3)
_cell_angle_gamma                90
_cell_volume                     6720.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2867
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      20.66

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.572
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.555
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13473
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_theta_min         2.833
_diffrn_reflns_theta_max         26.815
_diffrn_reflns_theta_full        26.815
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7359
_reflns_number_gt                2359
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0855P)²+12.6067P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3551
_refine_ls_number_parameters     200
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.032
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.500000 1.500000 0.0323(4) Uani 1 4 d S T P . .
Zn2 Zn 0.500000 0.45162(3) 1.000000 0.0379(4) Uani 1 2 d S T P . .
O1 O 0.47818(14) 0.500000 1.1741(8) 0.0462(9) Uani 1 2 d S T P . .
O2 O 0.46290(10) 0.41472(11) 0.8544(6) 0.0462(9) Uani 1 1 d . . . . .
C1 C 0.45096(18) 0.4220(2) 0.6668(12) 0.062(2) Uani 1 1 d . U . . .
C2 C 0.42169(18) 0.3942(3) 0.5645(11) 0.077(2) Uani 1 1 d . U . . .
C3 C 0.4082(2) 0.3607(2) 0.6768(14) 0.089(2) Uani 1 1 d . U . . .
H3 H 0.417273 0.354617 0.822337 0.106 Uiso 1 1 calc R U . . .
C4 C 0.3804(2) 0.3347(3) 0.5752(19) 0.123(3) Uani 1 1 d . U . . .
H4 H 0.372063 0.310453 0.651249 0.147 Uiso 1 1 calc R U . . .
C5 C 0.3652(3) 0.3445(4) 0.366(2) 0.140(4) Uani 1 1 d . U . . .
C8 C 0.3358(3) 0.3182(4) 0.2661(19) 0.172(5) Uani 1 1 d . U . . .
C9 C 0.3111(3) 0.2981(4) 0.190(2) 0.192(5) Uani 1 1 d . U . . .
C10 C 0.2797(3) 0.2730(6) 0.091(3) 0.201(5) Uani 1 1 d . U . . .
C11 C 0.2680(4) 0.2351(6) 0.205(3) 0.206(5) Uani 1 1 d . U . . .
C12 C 0.2853(5) 0.2189(7) 0.399(3) 0.242(7) Uani 1 1 d . U . . .
H12 H 0.305757 0.233393 0.460303 0.290 Uiso 1 1 calc R U . . .
C13 C 0.2739(5) 0.1838(7) 0.500(3) 0.257(7) Uani 1 1 d . U . . .
H13 H 0.285470 0.175250 0.635740 0.309 Uiso 1 1 calc R U . . .
C14 C 0.2625(4) 0.2892(6) -0.106(3) 0.210(5) Uani 1 1 d . U . . .
C15 C 0.2736(4) 0.3262(7) -0.224(3) 0.226(6) Uani 1 1 d . U . . .
H15 H 0.294886 0.340089 -0.169877 0.272 Uiso 1 1 calc R U . . .
C16 C 0.2569(5) 0.3426(7) -0.402(3) 0.256(7) Uani 1 1 d . U . . .
H16 H 0.263718 0.369178 -0.464337 0.307 Uiso 1 1 calc R U . . .
O3A O 0.4729(3) 0.4373(3) 0.5300(15) 0.033(4) Uani 0.433(14) 1 d . . P A 1
C6A C 0.3710(5) 0.3956(7) 0.254(3) 0.071(6) Uani 0.433(14) 1 d . . P A 1
H6AB H 0.357133 0.406437 0.130376 0.085 Uiso 0.433(14) 1 calc R U P A 1
C7A C 0.3989(5) 0.4196(7) 0.370(3) 0.058(6) Uani 0.433(14) 1 d . . P A 1
H7AB H 0.403830 0.448786 0.334777 0.070 Uiso 0.433(14) 1 calc R U P A 1
O3B O 0.4545(2) 0.4660(3) 0.5862(12) 0.058(4) Uani 0.567(14) 1 d . . P A 2
C6B C 0.4126(5) 0.3888(7) 0.338(2) 0.089(6) Uani 0.567(14) 1 d . . P A 2
H6A H 0.426113 0.403491 0.236728 0.107 Uiso 0.567(14) 1 calc R U P A 2
C7B C 0.3844(5) 0.3626(8) 0.256(3) 0.101(7) Uani 0.567(14) 1 d . . P A 2
H7B H 0.380628 0.359390 0.102125 0.121 Uiso 0.567(14) 1 calc R U P A 2


_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 O1 2.059(5) 5_668 ?
Zn1 O1 2.059(5) . ?
Zn1 O3B 2.075(7) 5_667 ?
Zn1 O3B 2.075(7) 1_556 ?
Zn1 O3B 2.075(7) 6_566 ?
Zn1 O3B 2.075(7) 2_657 ?
Zn1 O3A 2.163(9) 1_556 ?
Zn1 O3A 2.163(9) 5_667 ?
Zn1 O3A 2.163(9) 2_657 ?
Zn1 O3A 2.163(9) 6_566 ?
Zn2 O2 1.929(3) . ?
Zn2 O2 1.929(3) 2_657 ?
Zn2 O1 2.005(4) 5_667 ?
Zn2 O1 2.005(4) . ?
Zn2 Zn2 2.9274(16) 5_667 ?
O2 C1 1.198(7) . ?
C1 O3A 1.285(10) . ?
C1 O3B 1.426(11) . ?
C1 C2 1.471(8) . ?
C2 C3 1.336(9) . ?
C2 C6B 1.387(15) . ?
C2 C7A 1.58(2) . ?
C3 C4 1.399(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(14) . ?
C4 H4 0.9300 . ?
C5 C7B 1.149(17) . ?
C5 C8 1.443(12) . ?
C5 C6A 1.71(2) . ?
C8 C9 1.164(11) . ?
C9 C10 1.475(12) . ?
C10 C14 1.39(2) . ?
C10 C11 1.42(2) . ?
C11 C12 1.37(2) . ?
C11 C14 1.439(13) 7 ?
C12 C13 1.31(2) . ?
C12 H12 0.9300 . ?
C13 C16 1.478(18) 7 ?
C13 H13 0.9300 . ?
C14 C15 1.40(2) . ?
C15 C16 1.29(2) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C6A C7A 1.41(2) . ?
C6A H6AB 0.9300 . ?
C7A H7AB 0.9300 . ?
C6B C7B 1.37(2) . ?
C6B H6A 0.9300 . ?
C7B H7B 0.9300 . ?

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 Zn1 O1 180.0 5_668 . ?
O1 Zn1 O3B 88.2(2) 5_668 5_667 ?
O1 Zn1 O3B 91.8(2) . 5_667 ?
O1 Zn1 O3B 91.8(2) 5_668 1_556 ?
O1 Zn1 O3B 88.2(2) . 1_556 ?
O1 Zn1 O3B 91.8(2) 5_668 6_566 ?
O1 Zn1 O3B 88.2(2) . 6_566 ?
O3B Zn1 O3B 120.6(7) 5_667 6_566 ?
O3B Zn1 O3B 59.4(7) 1_556 6_566 ?
O1 Zn1 O3B 88.2(2) 5_668 2_657 ?
O1 Zn1 O3B 91.8(2) . 2_657 ?
O1 Zn1 O3A 94.2(2) 5_668 1_556 ?
O1 Zn1 O3A 85.8(2) . 1_556 ?
O1 Zn1 O3A 85.8(2) 5_668 5_667 ?
O1 Zn1 O3A 94.2(2) . 5_667 ?
O3A Zn1 O3A 180.0(5) 1_556 5_667 ?
O1 Zn1 O3A 85.8(2) 5_668 2_657 ?
O1 Zn1 O3A 94.2(2) . 2_657 ?
O3A Zn1 O3A 57.3(6) 1_556 2_657 ?
O3A Zn1 O3A 122.7(6) 5_667 2_657 ?
O1 Zn1 O3A 94.2(2) 5_668 6_566 ?
O1 Zn1 O3A 85.8(2) . 6_566 ?
O3A Zn1 O3A 122.7(6) 1_556 6_566 ?
O3A Zn1 O3A 57.3(6) 5_667 6_566 ?
O3A Zn1 O3A 180.0 2_657 6_566 ?
O2 Zn2 O2 109.3(2) . 2_657 ?
O2 Zn2 O1 119.29(16) . 5_667 ?
O2 Zn2 O1 110.83(17) 2_657 5_667 ?
O2 Zn2 O1 110.83(17) . . ?
O2 Zn2 O1 119.30(16) 2_657 . ?
O1 Zn2 O1 86.2(2) 5_667 . ?
O2 Zn2 Zn2 125.36(10) . 5_667 ?
O2 Zn2 Zn2 125.36(10) 2_657 5_667 ?
O1 Zn2 Zn2 43.11(11) 5_667 5_667 ?
O1 Zn2 Zn2 43.11(12) . 5_667 ?
Zn2 O1 Zn2 93.8(2) . 5_667 ?
Zn2 O1 Zn1 110.47(17) . . ?
Zn2 O1 Zn1 110.47(17) 5_667 . ?
C1 O2 Zn2 121.2(4) . . ?
O2 C1 O3A 117.4(7) . . ?
O2 C1 O3B 117.0(6) . . ?
O2 C1 C2 119.7(6) . . ?
O3A C1 C2 115.0(7) . . ?
O3B C1 C2 118.5(6) . . ?
C3 C2 C6B 109.4(9) . . ?
C3 C2 C1 121.2(7) . . ?
C6B C2 C1 126.4(8) . . ?
C3 C2 C7A 122.7(8) . . ?
C1 C2 C7A 111.4(9) . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 121.2(9) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C7B C5 C4 113.5(13) . . ?
C7B C5 C8 120.5(14) . . ?
C4 C5 C8 120.6(12) . . ?
C4 C5 C6A 120.0(9) . . ?
C8 C5 C6A 116.7(12) . . ?
C9 C8 C5 177.2(13) . . ?
C8 C9 C10 179(2) . . ?
C14 C10 C11 123.8(11) . . ?
C14 C10 C9 117.1(15) . . ?
C11 C10 C9 119.1(16) . . ?
C12 C11 C10 123.7(12) . . ?
C12 C11 C14 118.0(19) . 7 ?
C10 C11 C14 118.2(17) . 7 ?
C13 C12 C11 122.3(16) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C16 121.5(19) . 7 ?
C12 C13 H13 119.3 . . ?
C16 C13 H13 119.3 7 . ?
C10 C14 C15 125.2(11) . . ?
C10 C14 C11 117.9(17) . 7 ?
C15 C14 C11 116.7(18) . 7 ?
C16 C15 C14 125.5(15) . . ?
C16 C15 H15 117.2 . . ?
C14 C15 H15 117.2 . . ?
C15 C16 C13 115.4(19) . 7 ?
C15 C16 H16 122.3 . . ?
C13 C16 H16 122.3 7 . ?
C1 O3A Zn1 133.6(8) . 1_554 ?
C7A C6A C5 112.5(14) . . ?
C7A C6A H6AB 123.7 . . ?
C5 C6A H6AB 123.7 . . ?
C6A C7A C2 116.5(15) . . ?
C6A C7A H7AB 121.8 . . ?
C2 C7A H7AB 121.8 . . ?
C1 O3B Zn1 130.2(8) . 1_554 ?
C7B C6B C2 122.7(13) . . ?
C7B C6B H6A 118.7 . . ?
C2 C6B H6A 118.7 . . ?
C5 C7B C6B 124.2(16) . . ?
C5 C7B H7B 117.9 . . ?
C6B C7B H7B 117.9 . . ?

_refine_diff_density_max         0.795
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.059



