# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1898403'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 O10 Zn2, H2 O'
_chemical_formula_sum            'C20 H18 O11 Zn2'
_chemical_formula_weight         565.08

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.684(5)
_cell_length_b                   27.684(5)
_cell_length_c                   18.006(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11951(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8044
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.11

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             5148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.855
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19981
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.414
_diffrn_reflns_theta_max         25.194
_diffrn_reflns_theta_full        25.194
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4788
_reflns_number_gt                3868
_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.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0750P)²+0.3575P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4788
_refine_ls_number_parameters     307
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1205
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT602_1                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: The 1 structures is a robust 3D Metal-Organic Framework with 
1D infinite channel. So it is reasonble that it have a large solvent accessible 
void.
;
# end Validation Reply Form


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 0.35748(2) 0.27915(2) 0.41388(2) 0.02691(14) Uani 1 1 d . . . . .
Zn2 Zn 0.34253(2) 0.34310(2) 0.23173(2) 0.02848(14) Uani 1 1 d . . . . .
C1 C 0.39017(13) 0.26773(13) 0.2742(2) 0.0299(7) Uani 1 1 d . . . . .
C2 C 0.40194(13) 0.23916(13) 0.21229(18) 0.0281(7) Uani 1 1 d . . . . .
C3 C 0.41534(13) 0.26332(14) 0.1419(2) 0.0327(8) Uani 1 1 d . . . . .
H3 H 0.419097 0.298278 0.134458 0.039 Uiso 1 1 calc R U . . .
C4 C 0.42310(14) 0.23585(14) 0.08317(19) 0.0319(8) Uani 1 1 d . . . . .
C5 C 0.41554(14) 0.18285(14) 0.09318(19) 0.0312(7) Uani 1 1 d . . . . .
H5 H 0.418358 0.163172 0.053155 0.037 Uiso 1 1 calc R U . . .
C6 C 0.40364(13) 0.15941(13) 0.16425(18) 0.0268(7) Uani 1 1 d . . . . .
C7 C 0.39758(14) 0.18768(13) 0.22353(19) 0.0292(7) Uani 1 1 d . . . . .
H7 H 0.390578 0.172134 0.270831 0.035 Uiso 1 1 calc R U . . .
C8 C 0.39468(13) 0.10223(14) 0.17443(19) 0.0291(7) Uani 1 1 d . . . . .
C9 C 0.4509(2) 0.2399(2) -0.0453(2) 0.0662(13) Uani 1 1 d . U . . .
H9A H 0.417606 0.207398 -0.063834 0.079 Uiso 1 1 calc R U . . .
H9B H 0.477240 0.228380 -0.029867 0.079 Uiso 1 1 calc R U . . .
C10 C 0.4761(3) 0.2836(3) -0.1046(3) 0.0910(19) Uani 1 1 d . U . . .
H10A H 0.450755 0.296474 -0.116965 0.136 Uiso 1 1 calc R U . . .
H10B H 0.483229 0.267892 -0.147986 0.136 Uiso 1 1 calc R U . . .
H10C H 0.510520 0.314265 -0.086930 0.136 Uiso 1 1 calc R U . . .
C11 C 0.26496(14) 0.29919(14) 0.4184(2) 0.0326(8) Uani 1 1 d . . . . .
C12 C 0.20729(14) 0.28301(14) 0.39422(19) 0.0313(8) Uani 1 1 d . . . . .
C13 C 0.17664(14) 0.30158(14) 0.43325(19) 0.0324(8) Uani 1 1 d . . . . .
H13 H 0.191651 0.323918 0.475056 0.039 Uiso 1 1 calc R U . . .
C14 C 0.12370(15) 0.28665(14) 0.40958(19) 0.0333(8) Uani 1 1 d . . . . .
C15 C 0.10079(16) 0.25260(17) 0.3482(2) 0.0431(9) Uani 1 1 d . . . . .
H15 H 0.064522 0.241607 0.333519 0.052 Uiso 1 1 calc R U . . .
C16 C 0.13206(17) 0.23498(19) 0.3086(2) 0.0491(10) Uani 1 1 d . . . . .
C17 C 0.18509(15) 0.24986(15) 0.3325(2) 0.0383(9) Uani 1 1 d . . . . .
H17 H 0.205900 0.237395 0.306759 0.046 Uiso 1 1 calc R U . . .
C18 C 0.09016(14) 0.30707(14) 0.4500(2) 0.0342(8) Uani 1 1 d . . . . .
C19 C 0.0687(3) 0.2035(4) 0.2032(5) 0.145(4) Uani 1 1 d . U . . .
H19A H 0.069022 0.238218 0.211855 0.174 Uiso 1 1 calc R U . . .
H19B H 0.033083 0.173240 0.220228 0.174 Uiso 1 1 calc R U . . .
C20 C 0.0744(5) 0.1968(8) 0.1200(7) 0.342(13) Uani 1 1 d . U . . .
H20A H 0.044272 0.197034 0.094031 0.512 Uiso 1 1 calc R U . . .
H20B H 0.109274 0.227029 0.102660 0.512 Uiso 1 1 calc R U . . .
H20C H 0.073344 0.162066 0.111030 0.512 Uiso 1 1 calc R U . . .
O1 O 0.37694(10) 0.24294(10) 0.33571(13) 0.0366(6) Uani 1 1 d . . . . .
O2 O 0.39391(10) 0.31387(10) 0.26240(14) 0.0372(6) Uani 1 1 d . . . . .
O3 O 0.39915(11) 0.08732(10) 0.23974(13) 0.0371(6) Uani 1 1 d . . . . .
O4 O 0.38348(10) 0.07164(9) 0.11888(13) 0.0338(5) Uani 1 1 d . . . . .
O5 O 0.28926(10) 0.27763(12) 0.38412(15) 0.0474(7) Uani 1 1 d . . . . .
O6 O 0.28585(10) 0.33281(10) 0.47162(14) 0.0397(6) Uani 1 1 d . . . . .
O7 O 0.11189(11) 0.33609(12) 0.50742(15) 0.0463(7) Uani 1 1 d . . . . .
O8 O 0.04331(10) 0.29500(11) 0.42342(15) 0.0427(7) Uani 1 1 d . . . . .
O9 O 0.43706(11) 0.26387(11) 0.01686(13) 0.0411(6) Uani 1 1 d . . . . .
O10 O 0.11313(15) 0.20343(18) 0.2460(2) 0.0920(14) Uani 1 1 d . . . . .
O11 O 0.39144(14) 0.40320(12) 0.30722(17) 0.0545(8) Uani 1 1 d D . . . .
H11A H 0.4070(19) 0.3932(19) 0.337(2) 0.073(17) Uiso 1 1 d D . . . .
H11B H 0.383(2) 0.4268(19) 0.313(3) 0.12(2) Uiso 1 1 d 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 O7 1.942(3) 11_556 ?
Zn1 O5 1.943(2) . ?
Zn1 O1 1.954(2) . ?
Zn1 O3 1.959(2) 17 ?
Zn2 O6 1.981(3) 9_554 ?
Zn2 O8 1.983(2) 16 ?
Zn2 O2 2.033(2) . ?
Zn2 O4 2.043(2) 13 ?
Zn2 O11 2.049(3) . ?
C1 O2 1.247(4) . ?
C1 O1 1.258(4) . ?
C1 C2 1.494(5) . ?
C2 C7 1.384(4) . ?
C2 C3 1.394(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 O9 1.370(4) . ?
C4 C5 1.386(5) . ?
C5 C6 1.398(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(4) . ?
C6 C8 1.486(4) . ?
C7 H7 0.9300 . ?
C8 O4 1.246(4) . ?
C8 O3 1.273(4) . ?
C9 O9 1.447(5) . ?
C9 C10 1.500(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O6 1.257(4) . ?
C11 O5 1.262(4) . ?
C11 C12 1.492(5) . ?
C12 C17 1.375(5) . ?
C12 C13 1.384(5) . ?
C13 C14 1.376(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(5) . ?
C14 C18 1.496(5) . ?
C15 C16 1.384(5) . ?
C15 H15 0.9300 . ?
C16 O10 1.361(5) . ?
C16 C17 1.380(5) . ?
C17 H17 0.9300 . ?
C18 O8 1.261(4) . ?
C18 O7 1.262(4) . ?
C19 O10 1.452(8) . ?
C19 C20 1.528(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O11 H11A 0.817(18) . ?
O11 H11B 0.805(18) . ?

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
O7 Zn1 O5 105.77(12) 11_556 . ?
O7 Zn1 O1 100.25(11) 11_556 . ?
O5 Zn1 O1 107.73(11) . . ?
O7 Zn1 O3 120.65(11) 11_556 17 ?
O5 Zn1 O3 113.23(11) . 17 ?
O1 Zn1 O3 107.90(10) . 17 ?
O6 Zn2 O8 100.23(11) 9_554 16 ?
O6 Zn2 O2 98.67(10) 9_554 . ?
O8 Zn2 O2 158.23(11) 16 . ?
O6 Zn2 O4 111.95(10) 9_554 13 ?
O8 Zn2 O4 96.33(10) 16 13 ?
O2 Zn2 O4 86.51(10) . 13 ?
O6 Zn2 O11 100.09(13) 9_554 . ?
O8 Zn2 O11 85.71(12) 16 . ?
O2 Zn2 O11 80.40(11) . . ?
O4 Zn2 O11 146.88(12) 13 . ?
O2 C1 O1 124.1(3) . . ?
O2 C1 C2 119.2(3) . . ?
O1 C1 C2 116.7(3) . . ?
C7 C2 C3 119.5(3) . . ?
C7 C2 C1 120.4(3) . . ?
C3 C2 C1 120.0(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
O9 C4 C3 115.7(3) . . ?
O9 C4 C5 124.3(3) . . ?
C3 C4 C5 120.0(3) . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 C8 120.3(3) . . ?
C5 C6 C8 118.9(3) . . ?
C6 C7 C2 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O4 C8 O3 123.6(3) . . ?
O4 C8 C6 118.5(3) . . ?
O3 C8 C6 117.9(3) . . ?
O9 C9 C10 107.7(4) . . ?
O9 C9 H9A 110.2 . . ?
C10 C9 H9A 110.2 . . ?
O9 C9 H9B 110.2 . . ?
C10 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 124.5(3) . . ?
O6 C11 C12 118.2(3) . . ?
O5 C11 C12 117.3(3) . . ?
C17 C12 C13 120.4(3) . . ?
C17 C12 C11 119.4(3) . . ?
C13 C12 C11 120.2(3) . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 C18 120.3(3) . . ?
C15 C14 C18 119.1(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
O10 C16 C17 117.4(3) . . ?
O10 C16 C15 123.0(4) . . ?
C17 C16 C15 119.6(4) . . ?
C12 C17 C16 120.3(3) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O8 C18 O7 125.4(3) . . ?
O8 C18 C14 117.7(3) . . ?
O7 C18 C14 116.8(3) . . ?
O10 C19 C20 112.4(6) . . ?
O10 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
O10 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C1 O1 Zn1 115.7(2) . . ?
C1 O2 Zn2 137.5(2) . . ?
C8 O3 Zn1 119.3(2) . 18_545 ?
C8 O4 Zn2 131.4(2) . 13 ?
C11 O5 Zn1 126.7(2) . . ?
C11 O6 Zn2 134.0(2) . 5 ?
C18 O7 Zn1 130.0(2) . 12_556 ?
C18 O8 Zn2 135.8(2) . 16 ?
C4 O9 C9 118.6(3) . . ?
C16 O10 C19 119.6(4) . . ?
Zn2 O11 H11A 114(3) . . ?
Zn2 O11 H11B 114(4) . . ?
H11A O11 H11B 127(4) . . ?

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.152

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1898405'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H11 N O4 Zn'
_chemical_formula_weight         298.59

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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'

_cell_length_a                   28.868(7)
_cell_length_b                   28.868(7)
_cell_length_c                   8.261(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5962(4)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2881
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.33

_exptl_crystal_description       needle
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   0.723
_exptl_transmission_factor_max   0.815
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.858
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8402
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.411
_diffrn_reflns_theta_max         25.193
_diffrn_reflns_theta_full        25.193
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1271
_reflns_number_gt                1083
_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.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0634P)²+1.1550P] 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         1271
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.1111
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.175
_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 0.333333 0.04129(2) 0.666667 0.0206(2) Uani 1 2 d S T P . .
O1 O 0.31763(11) 0.07509(11) 0.4883(3) 0.0382(7) Uani 1 1 d . . . . .
O2 O 0.28482(11) 0.01960(10) 0.2780(3) 0.0374(7) Uani 1 1 d . . . . .
N1 N 0.2116(2) 0.10581(10) -0.0937(6) 0.0425(13) Uani 1 2 d S T P . .
C2 C 0.27837(13) 0.09788(13) 0.2769(4) 0.0247(8) Uani 1 1 d . . . . .
C3 C 0.29176(19) 0.14588(10) 0.3513(6) 0.0253(11) Uani 1 2 d S T P . .
H3 H 0.309564 0.154781 0.450109 0.030 Uiso 1 2 calc R U P . .
C4 C 0.25167(14) 0.08441(14) 0.1298(4) 0.0279(8) Uani 1 1 d . . . . .
H4 H 0.243025 0.052037 0.080984 0.034 Uiso 1 1 calc R U . . .
C1 C 0.29472(14) 0.06144(14) 0.3541(4) 0.0258(8) Uani 1 1 d . . . . .
C5 C 0.2376(2) 0.11881(10) 0.0542(6) 0.0277(11) Uani 1 2 d S T P . .
C6 C 0.2030(3) 0.1431(2) -0.1857(6) 0.0631(15) Uani 1 1 d . . . . .
H6A H 0.236420 0.175862 -0.205374 0.076 Uiso 1 1 calc R U . . .
H6B H 0.178690 0.151690 -0.129624 0.076 Uiso 1 1 calc R U . . .
C7 C 0.1787(3) 0.1140(3) -0.3424(7) 0.089(2) Uani 1 1 d . . . . .
H7A H 0.142342 0.107324 -0.352659 0.107 Uiso 1 1 calc R U . . .
H7B H 0.199296 0.135803 -0.433490 0.107 Uiso 1 1 calc R U . . .


_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 O2 1.926(2) 9 ?
Zn1 O2 1.926(2) 6_556 ?
Zn1 O1 1.942(3) . ?
Zn1 O1 1.942(3) 11_556 ?
O1 C1 1.249(4) . ?
O2 C1 1.261(4) . ?
N1 C5 1.384(7) . ?
N1 C6 1.438(5) . ?
N1 C6 1.438(5) 23 ?
C2 C3 1.383(4) . ?
C2 C4 1.386(5) . ?
C2 C1 1.495(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(4) . ?
C4 H4 0.9300 . ?
C6 C7 1.511(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.427(11) 23 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?

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
O2 Zn1 O2 132.56(17) 9 6_556 ?
O2 Zn1 O1 104.33(12) 9 . ?
O2 Zn1 O1 104.51(13) 6_556 . ?
O2 Zn1 O1 104.51(13) 9 11_556 ?
O2 Zn1 O1 104.33(12) 6_556 11_556 ?
O1 Zn1 O1 103.50(16) . 11_556 ?
C1 O1 Zn1 137.3(2) . . ?
C1 O2 Zn1 132.8(2) . 14_544 ?
C5 N1 C6 122.5(2) . . ?
C5 N1 C6 122.5(2) . 23 ?
C6 N1 C6 113.3(5) . 23 ?
C3 C2 C4 120.6(3) . . ?
C3 C2 C1 119.2(3) . . ?
C4 C2 C1 120.2(3) . . ?
C2 C3 C2 119.2(5) . 23 ?
C2 C3 H3 120.4 . . ?
C2 C3 H3 120.4 23 . ?
C2 C4 C5 120.8(3) . . ?
C2 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
O1 C1 O2 125.1(3) . . ?
O1 C1 C2 117.4(3) . . ?
O2 C1 C2 117.4(3) . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 C4 120.9(2) . 23 ?
C4 C5 C4 118.2(5) . 23 ?
N1 C6 C7 104.1(4) . . ?
N1 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
N1 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 109.0 . . ?
C7 C7 C6 108.8(3) 23 . ?
C7 C7 H7A 109.9 23 . ?
C6 C7 H7A 109.9 . . ?
C7 C7 H7B 109.9 23 . ?
C6 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.107

# start Validation Reply Form
_vrf_PLAT601_3                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        353 Ang**3
RESPONSE:The 3 structures is a robust 3D Metal-Organic Framework with 
1D infinite channel. So it is reasonble that it have a large solvent accessible 
void.
;
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1898404'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2019-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20 O11 Zn2'
_chemical_formula_weight         591.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.7473 0.5279 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.660(7)
_cell_length_b                   27.660(7)
_cell_length_c                   17.978(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11912(7)
_cell_formula_units_Z            18
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9207
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      55.79

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             5400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.779
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35650
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.858
_diffrn_reflns_theta_max         55.838
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5186
_reflns_number_gt                4486
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0723P)²+32.0631P] 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         5186
_refine_ls_number_parameters     354
_refine_ls_number_restraints     99
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.006
_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 0.67785(2) 1.01143(2) 0.43688(2) 0.02084(14) Uani 1 1 d . . . A 1
Zn2 Zn 0.64283(2) 0.92248(2) 0.58690(2) 0.01978(14) Uani 1 1 d . . . B 1
C1 C 0.69222(12) 0.91052(12) 0.45010(15) 0.0252(6) Uani 1 1 d . . . C 1
C2 C 0.56528(11) 0.94020(11) 0.50757(14) 0.0209(5) Uani 1 1 d . . . D 1
C3 C 0.47850(11) 0.93523(11) 0.55645(14) 0.0208(5) Uani 1 1 d . . . D 1
H3 H 0.493779 0.942055 0.603990 0.025 Uiso 1 1 calc R U . D 1
C4 C 0.50752(11) 0.93025(11) 0.49691(14) 0.0202(5) Uani 1 1 d . . . D 1
C5 C 0.48431(12) 0.91822(11) 0.42576(14) 0.0221(6) Uani 1 1 d . . . D 1
H5 H 0.504475 0.916141 0.385706 0.027 Uiso 1 1 calc R U . D 1
C6 C 0.40201(12) 0.91637(12) 0.47408(15) 0.0241(6) Uani 1 1 d . . . D 1
H6 H 0.366811 0.912014 0.466279 0.029 Uiso 1 1 calc R U . D 1
C7 C 0.42635(11) 0.92998(11) 0.54471(14) 0.0212(5) Uani 1 1 d . . . D 1
C8 C 0.43089(12) 0.90940(12) 0.41548(15) 0.0236(6) Uani 1 1 d . . . D 1
C9 C 0.69748(12) 0.82353(12) 0.43166(15) 0.0238(6) Uani 1 1 d . . . C 1
H9 H 0.673956 0.807615 0.472312 0.029 Uiso 1 1 calc R U . C 1
C10 C 0.71319(12) 0.87763(12) 0.40933(15) 0.0242(6) Uani 1 1 d . . . C 1
C11 C 0.74824(13) 0.90127(13) 0.34809(16) 0.0298(6) Uani 1 1 d . . . C 1
H11 H 0.758544 0.937351 0.333145 0.036 Uiso 1 1 calc R U . C 1
C12 C 0.81704(12) 1.06461(12) 0.66810(15) 0.0272(6) Uani 1 1 d . . . E 1
H12 H 0.796779 1.031103 0.693666 0.033 Uiso 1 1 calc R U . E 1
C13 C 0.79350(12) 1.07629(11) 0.60726(15) 0.0229(6) Uani 1 1 d . . . E 1
C14 C 0.76777(14) 0.87097(14) 0.30937(17) 0.0327(7) Uani 1 1 d . . . C 1
C15 C 0.73550(12) 1.03494(12) 0.58317(15) 0.0241(6) Uani 1 1 d . . . E 1
C16 C 0.60842(11) 0.87754(11) 0.72676(15) 0.0221(6) Uani 1 1 d . . . F 1
C21 C 0.42848(18) 0.8841(2) 0.28560(19) 0.0520(10) Uani 1 1 d . . . G 1
H21A H 0.444689 0.861709 0.301340 0.062 Uiso 1 1 calc R U . G 1
H21B H 0.457989 0.918871 0.265241 0.062 Uiso 1 1 calc R U . G 1
C22 C 0.3841(3) 0.8530(3) 0.2271(3) 0.0812(16) Uani 1 1 d D U . G 1
H22A H 0.351096 0.824950 0.252826 0.097 Uiso 1 1 calc R U . G 1
H22B H 0.374593 0.879387 0.205815 0.097 Uiso 1 1 calc R U . G 1
C23 C 0.3939(10) 0.8259(10) 0.1671(9) 0.108(8) Uani 0.324(12) 1 d D U P G 1
H23A H 0.361465 0.808539 0.135793 0.161 Uiso 0.324(12) 1 calc R U P G 1
H23B H 0.425290 0.852835 0.138708 0.161 Uiso 0.324(12) 1 calc R U P G 1
H23C H 0.401638 0.798037 0.186031 0.161 Uiso 0.324(12) 1 calc R U P G 1
C24 C 0.3482(5) 0.7913(4) 0.2519(7) 0.127(5) Uani 0.676(12) 1 d . U P G 2
C31 C 0.8188(4) 0.8714(3) 0.2030(5) 0.068(3) Uani 0.549(8) 1 d D U P C 1
H31A H 0.787251 0.836412 0.186546 0.081 Uiso 0.549(8) 1 calc R U P C 1
H31B H 0.845189 0.863105 0.227040 0.081 Uiso 0.549(8) 1 calc R U P C 1
C32 C 0.8469(7) 0.9090(6) 0.1346(7) 0.114(5) Uani 0.549(8) 1 d D U P C 1
H32A H 0.876729 0.944998 0.151452 0.137 Uiso 0.549(8) 1 calc R U P C 1
H32B H 0.863534 0.892193 0.104143 0.137 Uiso 0.549(8) 1 calc R U P C 1
C33 C 0.8082(9) 0.9175(9) 0.0894(8) 0.192(11) Uani 0.549(8) 1 d D U P C 1
H33A H 0.827732 0.941046 0.047872 0.288 Uiso 0.549(8) 1 calc R U P C 1
H33B H 0.779025 0.882117 0.071580 0.288 Uiso 0.549(8) 1 calc R U P C 1
H33C H 0.792223 0.934930 0.118897 0.288 Uiso 0.549(8) 1 calc R U P C 1
C34 C 0.8074(5) 0.9361(4) 0.2102(5) 0.063(3) Uani 0.451(8) 1 d D U P C 2
H34A H 0.827657 0.970228 0.238880 0.076 Uiso 0.451(8) 1 calc R U P C 2
H34B H 0.770718 0.930755 0.199349 0.076 Uiso 0.451(8) 1 calc R U P C 2
C35 C 0.8385(8) 0.9426(8) 0.1368(8) 0.120(6) Uani 0.451(8) 1 d D U P C 2
H35A H 0.816532 0.910518 0.105156 0.144 Uiso 0.451(8) 1 calc R U P C 2
H35B H 0.844143 0.975770 0.110859 0.144 Uiso 0.451(8) 1 calc R U P C 2
C36 C 0.8926(11) 0.9471(19) 0.1533(19) 0.280(17) Uani 0.451(8) 1 d D U P C 2
H36A H 0.912304 0.951153 0.107622 0.420 Uiso 0.451(8) 1 calc R U P C 2
H36B H 0.914187 0.979063 0.184277 0.420 Uiso 0.451(8) 1 calc R U P C 2
H36C H 0.886662 0.914014 0.178592 0.420 Uiso 0.451(8) 1 calc R U P C 2
O1 O 0.70632(9) 0.95834(9) 0.42554(13) 0.0334(5) Uani 1 1 d . . . . .
O2 O 0.66214(10) 0.88813(9) 0.50657(11) 0.0325(5) Uani 1 1 d . . . . .
O3 O 0.64921(8) 1.06289(9) 0.40504(11) 0.0273(4) Uani 1 1 d . . . . .
O4 O 0.73845(10) 1.05985(11) 0.36046(13) 0.0401(6) Uani 1 1 d . . . . .
O5 O 0.71339(9) 1.04815(8) 0.53195(11) 0.0290(5) Uani 1 1 d . . . . .
O6 O 0.59627(8) 0.95176(9) 0.45189(10) 0.0256(4) Uani 1 1 d . . . . .
O7 O 0.57985(8) 0.93588(9) 0.57359(10) 0.0262(4) Uani 1 1 d . . . . .
O8 O 0.71219(9) 0.98825(9) 0.61646(12) 0.0349(5) Uani 1 1 d . . . . .
O9 O 0.62273(9) 0.86669(8) 0.66486(10) 0.0279(4) Uani 1 1 d . . . . .
O21 O 0.40283(9) 0.89521(10) 0.34819(11) 0.0313(5) Uani 1 1 d . . . . .
O22 O 0.80201(14) 0.89441(14) 0.24978(16) 0.0654(9) Uani 1 1 d D U . . .


_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 O5 1.980(2) . ?
Zn1 O1 1.993(2) . ?
Zn1 O3 2.027(2) . ?
Zn1 O6 2.041(2) . ?
Zn1 O4 2.061(2) . ?
Zn2 O2 1.945(2) . ?
Zn2 O8 1.945(2) . ?
Zn2 O9 1.9485(19) . ?
Zn2 O7 1.969(2) . ?
C1 O1 1.257(4) . ?
C1 O2 1.261(3) . ?
C1 C10 1.493(4) . ?
C2 O6 1.251(3) . ?
C2 O7 1.278(3) . ?
C2 C4 1.492(4) . ?
C3 C4 1.386(4) . ?
C3 C7 1.391(4) . ?
C4 C5 1.395(4) . ?
C5 C8 1.384(4) . ?
C6 C8 1.392(4) . ?
C6 C7 1.398(4) . ?
C7 C16 1.496(4) 15_556 ?
C8 O21 1.384(3) . ?
C9 C13 1.389(4) 12_656 ?
C9 C10 1.392(4) . ?
C10 C11 1.395(4) . ?
C11 C14 1.390(4) . ?
C12 C13 1.391(4) . ?
C12 C14 1.391(4) 11_566 ?
C13 C15 1.495(4) . ?
C14 O22 1.360(4) . ?
C15 O5 1.257(3) . ?
C15 O8 1.268(3) . ?
C16 O3 1.252(3) 5_665 ?
C16 O9 1.266(3) . ?
C21 O21 1.443(4) . ?
C21 C22 1.516(6) . ?
C22 C23 1.414(13) . ?
C31 O22 1.274(8) . ?
C31 C32 1.546(10) . ?
C32 C33 1.455(14) . ?
C34 O22 1.299(8) . ?
C34 C35 1.534(10) . ?
C35 C36 1.469(15) . ?

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
O5 Zn1 O1 100.87(9) . . ?
O5 Zn1 O3 98.72(9) . . ?
O1 Zn1 O3 157.72(9) . . ?
O5 Zn1 O6 111.43(8) . . ?
O1 Zn1 O6 95.86(9) . . ?
O3 Zn1 O6 86.73(8) . . ?
O5 Zn1 O4 102.02(10) . . ?
O1 Zn1 O4 85.30(9) . . ?
O3 Zn1 O4 80.31(8) . . ?
O6 Zn1 O4 145.59(9) . . ?
O2 Zn2 O8 106.05(10) . . ?
O2 Zn2 O9 100.75(9) . . ?
O8 Zn2 O9 107.56(9) . . ?
O2 Zn2 O7 119.13(9) . . ?
O8 Zn2 O7 114.14(10) . . ?
O9 Zn2 O7 107.91(9) . . ?
O1 C1 O2 125.5(3) . . ?
O1 C1 C10 117.3(2) . . ?
O2 C1 C10 117.2(3) . . ?
O6 C2 O7 124.0(3) . . ?
O6 C2 C4 118.6(2) . . ?
O7 C2 C4 117.4(2) . . ?
C4 C3 C7 119.6(2) . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 C2 120.2(2) . . ?
C5 C4 C2 119.0(2) . . ?
C8 C5 C4 119.2(2) . . ?
C8 C6 C7 119.5(3) . . ?
C3 C7 C6 120.0(2) . . ?
C3 C7 C16 120.1(2) . 15_556 ?
C6 C7 C16 119.8(2) . 15_556 ?
O21 C8 C5 124.4(2) . . ?
O21 C8 C6 114.9(2) . . ?
C5 C8 C6 120.7(2) . . ?
C13 C9 C10 119.5(3) 12_656 . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 C1 120.4(2) . . ?
C11 C10 C1 119.5(3) . . ?
C14 C11 C10 120.1(3) . . ?
C13 C12 C14 119.8(3) . 11_566 ?
C9 C13 C12 120.6(3) 11_566 . ?
C9 C13 C15 119.6(2) 11_566 . ?
C12 C13 C15 119.9(2) . . ?
O22 C14 C11 119.6(3) . . ?
O22 C14 C12 120.4(3) . 12_656 ?
C11 C14 C12 119.9(3) . 12_656 ?
O5 C15 O8 124.6(3) . . ?
O5 C15 C13 118.8(2) . . ?
O8 C15 C13 116.5(2) . . ?
O3 C16 O9 123.8(2) 5_665 . ?
O3 C16 C7 119.3(2) 5_665 14_456 ?
O9 C16 C7 116.9(2) . 14_456 ?
O21 C21 C22 108.5(4) . . ?
C23 C22 C21 120.9(11) . . ?
O22 C31 C32 112.1(7) . . ?
C33 C32 C31 112.9(12) . . ?
O22 C34 C35 112.6(9) . . ?
C36 C35 C34 108.9(15) . . ?
C1 O1 Zn1 135.24(19) . . ?
C1 O2 Zn2 129.2(2) . . ?
C16 O3 Zn1 136.18(19) 9_564 . ?
C15 O5 Zn1 132.24(19) . . ?
C2 O6 Zn1 130.68(18) . . ?
C2 O7 Zn2 118.72(17) . . ?
C15 O8 Zn2 125.80(19) . . ?
C16 O9 Zn2 116.34(17) . . ?
C8 O21 C21 118.4(2) . . ?
C31 O22 C14 128.5(4) . . ?

_refine_diff_density_max         0.933
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.116

# start Validation Reply Form
_vrf_PLAT601_2                   
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        249 Ang**3
RESPONSE: The 2 structures is a robust 3D Metal-Organic Framework with 
1D infinite channel. So it is reasonble that it have a large solvent accessible 
void.
;
# end Validation Reply Form

