# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_MAC-17
_database_code_depnum_ccdc_archive 'CCDC 1907875'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-11-26 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         'C26 H18 N6 O12 Zn3, 2(H3 O), 2(H2 O)'
_chemical_formula_sum            'C26 H28 N6 O16 Zn3'
_chemical_formula_weight         876.65

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.322(9)
_cell_length_b                   18.552(9)
_cell_length_c                   15.606(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.411(6)
_cell_angle_gamma                90
_cell_volume                     5594(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5543
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.80

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.325
_shelx_estimated_absorpt_T_min   0.777
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4255
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            13233
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         25.195
_diffrn_reflns_theta_full        25.195
_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             5027
_reflns_number_gt                3988
_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)+(0.0635P)²] 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         5027
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_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 0.77399(2) 0.250000 0.02420(14) Uani 1 2 d S T P . .
Zn2 Zn 0.40681(2) 1.01845(2) 0.47939(2) 0.02569(13) Uani 1 1 d . . . . .
O1 O 0.36086(10) 1.06533(12) 0.38454(14) 0.0406(5) Uani 1 1 d . . . . .
O2 O 0.26744(13) 1.10667(18) 0.44968(16) 0.0728(9) Uani 1 1 d . . . . .
O3 O 0.35777(11) 1.01535(12) 0.07980(15) 0.0446(6) Uani 1 1 d . . . . .
O4 O 0.29124(16) 1.07839(18) -0.00608(17) 0.0817(10) Uani 1 1 d . . . . .
O5 O 0.07884(15) 1.1897(2) 0.12857(19) 0.0971(13) Uani 1 1 d . . . . .
O6 O 0.08424(10) 1.21755(11) 0.26454(14) 0.0404(5) Uani 1 1 d . . . . .
N1 N 0.46284(11) 0.93939(12) 0.42468(15) 0.0264(5) Uani 1 1 d . . . . .
N2 N 0.52620(11) 0.91650(12) 0.45711(15) 0.0257(5) Uani 1 1 d . . . . .
N3 N 0.49593(11) 0.84440(12) 0.34954(15) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.30001(16) 1.09166(18) 0.3849(2) 0.0388(8) Uani 1 1 d . . . . .
C2 C 0.26801(15) 1.10374(17) 0.2974(2) 0.0356(7) Uani 1 1 d . . . . .
C3 C 0.30065(15) 1.07763(17) 0.2246(2) 0.0372(8) Uani 1 1 d . . . . .
H3 H 0.343398 1.052728 0.230359 0.045 Uiso 1 1 calc R U . . .
C4 C 0.27189(15) 1.08730(17) 0.1440(2) 0.0369(8) Uani 1 1 d . . . . .
C5 C 0.30901(16) 1.05934(19) 0.0654(2) 0.0428(8) Uani 1 1 d . . . . .
C6 C 0.20886(15) 1.12330(18) 0.1360(2) 0.0416(8) Uani 1 1 d . . . . .
H6 H 0.188534 1.129892 0.080964 0.050 Uiso 1 1 calc R U . . .
C7 C 0.17581(15) 1.14946(17) 0.2079(2) 0.0346(7) Uani 1 1 d . . . . .
C8 C 0.10840(16) 1.18796(19) 0.1981(2) 0.0413(8) Uani 1 1 d . . . . .
C9 C 0.20567(14) 1.13958(17) 0.2888(2) 0.0350(7) Uani 1 1 d . . . . .
H9 H 0.183000 1.157606 0.338165 0.042 Uiso 1 1 calc R U . . .
C10 C 0.44703(13) 0.89513(15) 0.36148(19) 0.0286(7) Uani 1 1 d . . . . .
C11 C 0.54440(14) 0.86055(16) 0.4110(2) 0.0310(7) Uani 1 1 d . . . . .
C12 C 0.38195(16) 0.89924(19) 0.3093(2) 0.0487(9) Uani 1 1 d . . . . .
H12A H 0.347545 0.928094 0.339824 0.073 Uiso 1 1 calc R U . . .
H12B H 0.363794 0.850526 0.299863 0.073 Uiso 1 1 calc R U . . .
H12C H 0.391851 0.921775 0.253902 0.073 Uiso 1 1 calc R U . . .
C13 C 0.60894(19) 0.8190(2) 0.4257(3) 0.0624(12) Uani 1 1 d . . . . .
H13A H 0.636982 0.843023 0.469795 0.094 Uiso 1 1 calc R U . . .
H13B H 0.635166 0.816470 0.372237 0.094 Uiso 1 1 calc R U . . .
H13C H 0.597344 0.770199 0.444685 0.094 Uiso 1 1 calc R U . . .
O8 O 1.000000 0.6250(13) 0.250000 0.414(12) Uani 1 2 d S T P . .
O9 O 0.7068(9) 0.7120(9) 0.5794(19) 0.429(18) Uani 0.5 1 d . . P . .


_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 O6 1.947(2) 4_545 ?
Zn1 O6 1.947(2) 3_545 ?
Zn1 N3 2.032(2) . ?
Zn1 N3 2.032(2) 2_655 ?
Zn2 O1 1.928(2) . ?
Zn2 O3 1.941(2) 6_576 ?
Zn2 N1 2.016(2) . ?
Zn2 N2 2.024(2) 5_676 ?
O1 C1 1.273(4) . ?
O2 C1 1.227(4) . ?
O3 C5 1.265(4) . ?
O4 C5 1.218(4) . ?
O5 C8 1.223(4) . ?
O6 C8 1.266(4) . ?
N1 C10 1.318(4) . ?
N1 N2 1.388(3) . ?
N2 C11 1.313(4) . ?
N3 C10 1.347(3) . ?
N3 C11 1.369(3) . ?
C1 C2 1.511(4) . ?
C2 C9 1.382(4) . ?
C2 C3 1.390(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C6 1.394(4) . ?
C4 C5 1.516(4) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 C9 1.397(4) . ?
C7 C8 1.492(4) . ?
C9 H9 0.9500 . ?
C10 C12 1.495(4) . ?
C11 C13 1.482(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
O6 Zn1 O6 114.95(13) 4_545 3_545 ?
O6 Zn1 N3 113.45(9) 4_545 . ?
O6 Zn1 N3 107.07(9) 3_545 . ?
O6 Zn1 N3 107.07(9) 4_545 2_655 ?
O6 Zn1 N3 113.45(9) 3_545 2_655 ?
N3 Zn1 N3 99.97(14) . 2_655 ?
O1 Zn2 O3 122.73(10) . 6_576 ?
O1 Zn2 N1 104.41(10) . . ?
O3 Zn2 N1 111.93(10) 6_576 . ?
O1 Zn2 N2 113.36(10) . 5_676 ?
O3 Zn2 N2 96.40(10) 6_576 5_676 ?
N1 Zn2 N2 107.31(9) . 5_676 ?
C1 O1 Zn2 126.2(2) . . ?
C5 O3 Zn2 115.6(2) . 6_575 ?
C8 O6 Zn1 116.80(19) . 3_455 ?
C10 N1 N2 106.4(2) . . ?
C10 N1 Zn2 130.38(18) . . ?
N2 N1 Zn2 122.90(17) . . ?
C11 N2 N1 106.3(2) . . ?
C11 N2 Zn2 124.56(18) . 5_676 ?
N1 N2 Zn2 123.75(17) . 5_676 ?
C10 N3 C11 103.1(2) . . ?
C10 N3 Zn1 125.86(19) . . ?
C11 N3 Zn1 130.26(18) . . ?
O2 C1 O1 124.7(3) . . ?
O2 C1 C2 120.1(3) . . ?
O1 C1 C2 115.2(3) . . ?
C9 C2 C3 119.3(3) . . ?
C9 C2 C1 120.7(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C6 119.2(3) . . ?
C3 C4 C5 120.1(3) . . ?
C6 C4 C5 120.6(3) . . ?
O4 C5 O3 123.7(3) . . ?
O4 C5 C4 120.7(3) . . ?
O3 C5 C4 115.7(3) . . ?
C7 C6 C4 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C4 C6 H6 119.9 . . ?
C6 C7 C9 119.8(3) . . ?
C6 C7 C8 119.6(3) . . ?
C9 C7 C8 120.6(3) . . ?
O5 C8 O6 122.9(3) . . ?
O5 C8 C7 120.3(3) . . ?
O6 C8 C7 116.8(3) . . ?
C2 C9 C7 120.4(3) . . ?
C2 C9 H9 119.8 . . ?
C7 C9 H9 119.8 . . ?
N1 C10 N3 112.3(2) . . ?
N1 C10 C12 124.5(3) . . ?
N3 C10 C12 123.2(3) . . ?
N2 C11 N3 111.9(2) . . ?
N2 C11 C13 123.7(3) . . ?
N3 C11 C13 124.4(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 N2 C11 0.5(3) . . . . ?
Zn2 N1 N2 C11 174.12(19) . . . . ?
C10 N1 N2 Zn2 155.47(19) . . . 5_676 ?
Zn2 N1 N2 Zn2 -30.9(3) . . . 5_676 ?
Zn2 O1 C1 O2 18.2(5) . . . . ?
Zn2 O1 C1 C2 -161.4(2) . . . . ?
O2 C1 C2 C9 7.9(5) . . . . ?
O1 C1 C2 C9 -172.5(3) . . . . ?
O2 C1 C2 C3 -171.0(3) . . . . ?
O1 C1 C2 C3 8.6(5) . . . . ?
C9 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
C2 C3 C4 C6 -0.6(5) . . . . ?
C2 C3 C4 C5 179.1(3) . . . . ?
Zn2 O3 C5 O4 2.4(5) 6_575 . . . ?
Zn2 O3 C5 C4 -178.4(2) 6_575 . . . ?
C3 C4 C5 O4 -166.7(4) . . . . ?
C6 C4 C5 O4 12.9(5) . . . . ?
C3 C4 C5 O3 14.1(5) . . . . ?
C6 C4 C5 O3 -166.2(3) . . . . ?
C3 C4 C6 C7 0.5(5) . . . . ?
C5 C4 C6 C7 -179.1(3) . . . . ?
C4 C6 C7 C9 -0.2(5) . . . . ?
C4 C6 C7 C8 179.9(3) . . . . ?
Zn1 O6 C8 O5 -4.9(5) 3_455 . . . ?
Zn1 O6 C8 C7 175.4(2) 3_455 . . . ?
C6 C7 C8 O5 7.8(6) . . . . ?
C9 C7 C8 O5 -172.1(4) . . . . ?
C6 C7 C8 O6 -172.5(3) . . . . ?
C9 C7 C8 O6 7.6(5) . . . . ?
C3 C2 C9 C7 0.0(5) . . . . ?
C1 C2 C9 C7 -178.9(3) . . . . ?
C6 C7 C9 C2 -0.1(5) . . . . ?
C8 C7 C9 C2 179.8(3) . . . . ?
N2 N1 C10 N3 -0.2(3) . . . . ?
Zn2 N1 C10 N3 -173.24(19) . . . . ?
N2 N1 C10 C12 178.8(3) . . . . ?
Zn2 N1 C10 C12 5.8(5) . . . . ?
C11 N3 C10 N1 -0.1(3) . . . . ?
Zn1 N3 C10 N1 -171.04(19) . . . . ?
C11 N3 C10 C12 -179.2(3) . . . . ?
Zn1 N3 C10 C12 9.9(4) . . . . ?
N1 N2 C11 N3 -0.5(3) . . . . ?
Zn2 N2 C11 N3 -155.29(19) 5_676 . . . ?
N1 N2 C11 C13 -179.0(3) . . . . ?
Zn2 N2 C11 C13 26.2(4) 5_676 . . . ?
C10 N3 C11 N2 0.4(3) . . . . ?
Zn1 N3 C11 N2 170.78(19) . . . . ?
C10 N3 C11 C13 178.9(3) . . . . ?
Zn1 N3 C11 C13 -10.7(5) . . . . ?

_refine_diff_density_max         0.918
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.075

# start Validation Reply Form
_vrf_PLAT602_MAC-17              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: For MAC-17 is a 3D Metal-Organic Framework with 1D channel, it
is reasonable to have a large solvent accessible void.
;
# end Validation Reply Form


# SQUEEZE RESULTS (Version = 220119)
# 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 -0.005 0.006 -0.012 2710 673 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_MAC-18
_database_code_depnum_ccdc_archive 'CCDC 1907876'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-11-26 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         
'C22 H14 N10 O12 Zn3, C3 N O H7, 2(H2 O), 2(H3 O)'
_chemical_formula_sum            'C25 H31 N11 O17 Zn3'
_chemical_formula_weight         953.72

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.309(2)
_cell_length_b                   18.583(2)
_cell_length_c                   15.4488(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.726(2)
_cell_angle_gamma                90
_cell_volume                     5540.8(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6987
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      29.17

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.347
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.774
_ex_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            16385
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.521
_diffrn_reflns_theta_max         25.199
_diffrn_reflns_theta_full        25.199
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4956
_reflns_number_gt                4269
_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)+(0.0799P)²+15.7924P] 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         4956
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

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 0.40660(2) 0.01267(2) 0.48405(2) 0.02205(15) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 -0.22458(3) 0.250000 0.02188(17) Uani 1 2 d S T P . .
N1 N 0.46101(14) -0.06737(16) 0.43503(18) 0.0248(6) Uani 1 1 d . . . . .
N2 N 0.53098(14) -0.08258(17) 0.45637(18) 0.0258(6) Uani 1 1 d . . . . .
N3 N 0.49575(14) -0.15742(15) 0.35208(18) 0.0242(6) Uani 1 1 d . . . . .
N4 N 0.38023(19) -0.1168(3) 0.3341(3) 0.0742(17) Uani 1 1 d . . . . .
H4A H 0.348404 -0.087303 0.349105 0.089 Uiso 1 1 calc R U . . .
H4B H 0.371660 -0.148089 0.294246 0.089 Uiso 1 1 calc R U . . .
N5 N 0.6128(2) -0.1641(3) 0.4039(3) 0.0710(16) Uani 1 1 d . . . . .
H5A H 0.645166 -0.147525 0.437770 0.085 Uiso 1 1 calc R U . . .
H5B H 0.621398 -0.198925 0.369109 0.085 Uiso 1 1 calc R U . . .
O1 O 0.35817(13) 0.04889(16) 0.38138(15) 0.0340(6) Uani 1 1 d . . . . .
O2 O 0.29069(16) 0.1257(2) 0.44939(19) 0.0553(10) Uani 1 1 d . . . . .
O3 O 0.35066(15) 0.01953(18) 0.07802(17) 0.0416(7) Uani 1 1 d . . . . .
O4 O 0.2734(2) 0.0720(3) -0.0082(2) 0.0797(14) Uani 1 1 d . . . . .
O5 O 0.06068(17) 0.1716(2) 0.1491(2) 0.0573(10) Uani 1 1 d . . . . .
O6 O 0.09010(13) 0.22879(14) 0.26937(17) 0.0331(6) Uani 1 1 d . . . . .
C1 C 0.30771(18) 0.0932(2) 0.3845(2) 0.0324(9) Uani 1 1 d . . . . .
C2 C 0.26909(19) 0.1032(2) 0.2993(2) 0.0290(8) Uani 1 1 d . . . . .
C3 C 0.29687(19) 0.0754(2) 0.2242(2) 0.0309(8) Uani 1 1 d . . . . .
H3 H 0.338723 0.050639 0.227507 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2628(2) 0.0842(2) 0.1444(2) 0.0337(9) Uani 1 1 d . . . . .
C5 C 0.2964(2) 0.0558(2) 0.0644(2) 0.0380(10) Uani 1 1 d . . . . .
C6 C 0.1994(2) 0.1194(2) 0.1403(2) 0.0356(9) Uani 1 1 d . . . . .
H6 H 0.175854 0.124607 0.087316 0.043 Uiso 1 1 calc R U . . .
C7 C 0.1708(2) 0.1469(2) 0.2152(2) 0.0321(9) Uani 1 1 d . . . . .
C8 C 0.1026(2) 0.1843(2) 0.2100(2) 0.0336(9) Uani 1 1 d . . . . .
C9 C 0.20618(19) 0.1401(2) 0.2947(2) 0.0297(8) Uani 1 1 d . . . . .
H9 H 0.187970 0.159993 0.344343 0.036 Uiso 1 1 calc R U . . .
C10 C 0.44379(18) -0.1138(2) 0.3733(3) 0.0311(8) Uani 1 1 d . . . . .
C11 C 0.54860(18) -0.1357(2) 0.4054(2) 0.0281(8) Uani 1 1 d . . . . .
N6 N 0.500000 0.1139(4) 0.250000 0.0659(17) Uani 1 2 d S T P . .
O7 O 0.4894(9) 0.2126(6) 0.1559(8) 0.139(5) Uani 0.5 1 d . . P . .
C12 C 0.500000 0.0363(4) 0.250000 0.063(2) Uani 1 2 d S T P . .
C13 C 0.4840(4) 0.1489(5) 0.1717(5) 0.095(2) Uani 1 1 d . . . . .
O8 O 0.1852(15) 0.8829(17) 0.2197(15) 0.316(17) Uani 0.5 1 d . . P . .
O10 O 0.1401(9) 0.9674(15) 0.9860(14) 0.259(14) Uani 0.5 1 d . . P . .
O11 O 0.0283(15) 0.0217(10) 0.1279(15) 0.261(13) Uani 0.5 1 d . . P . .
O9 O 0.2195(10) 0.2252(9) 0.5455(16) 0.391(12) 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 O3 1.930(3) 6_556 ?
Zn1 O1 1.938(2) . ?
Zn1 N2 1.980(3) 5_656 ?
Zn1 N1 1.984(3) . ?
Zn2 O6 1.959(2) 4_545 ?
Zn2 O6 1.959(2) 3_545 ?
Zn2 N3 2.015(3) . ?
Zn2 N3 2.015(3) 2_655 ?
N1 C10 1.322(5) . ?
N1 N2 1.410(4) . ?
N2 C11 1.314(5) . ?
N3 C10 1.338(5) . ?
N3 C11 1.354(4) . ?
N4 C10 1.353(5) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C11 1.349(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
O1 C1 1.278(5) . ?
O2 C1 1.223(5) . ?
O3 C5 1.257(5) . ?
O4 C5 1.231(5) . ?
O5 C8 1.245(5) . ?
O6 C8 1.264(5) . ?
C1 C2 1.504(5) . ?
C2 C3 1.392(5) . ?
C2 C9 1.395(5) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.387(5) . ?
C4 C5 1.509(5) . ?
C6 C7 1.394(5) . ?
C6 H6 0.9300 . ?
C7 C9 1.393(5) . ?
C7 C8 1.490(5) . ?
C9 H9 0.9300 . ?
N6 C13 1.400(8) 2_655 ?
N6 C13 1.400(8) . ?
N6 C12 1.441(11) . ?
O7 C13 1.214(13) . ?

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
O3 Zn1 O1 117.14(12) 6_556 . ?
O3 Zn1 N2 101.56(12) 6_556 5_656 ?
O1 Zn1 N2 115.12(12) . 5_656 ?
O3 Zn1 N1 111.68(13) 6_556 . ?
O1 Zn1 N1 101.30(11) . . ?
N2 Zn1 N1 110.33(11) 5_656 . ?
O6 Zn2 O6 127.49(16) 4_545 3_545 ?
O6 Zn2 N3 109.68(11) 4_545 . ?
O6 Zn2 N3 102.20(11) 3_545 . ?
O6 Zn2 N3 102.21(11) 4_545 2_655 ?
O6 Zn2 N3 109.67(11) 3_545 2_655 ?
N3 Zn2 N3 103.45(17) . 2_655 ?
C10 N1 N2 104.8(3) . . ?
C10 N1 Zn1 129.8(2) . . ?
N2 N1 Zn1 125.2(2) . . ?
C11 N2 N1 105.9(3) . . ?
C11 N2 Zn1 127.3(2) . 5_656 ?
N1 N2 Zn1 122.9(2) . 5_656 ?
C10 N3 C11 103.1(3) . . ?
C10 N3 Zn2 128.0(2) . . ?
C11 N3 Zn2 127.8(2) . . ?
C10 N4 H4A 120.0 . . ?
C10 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C11 N5 H5A 120.0 . . ?
C11 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C1 O1 Zn1 122.9(2) . . ?
C5 O3 Zn1 121.5(3) . 6 ?
C8 O6 Zn2 111.5(2) . 3_455 ?
O2 C1 O1 124.9(3) . . ?
O2 C1 C2 121.2(3) . . ?
O1 C1 C2 113.9(3) . . ?
C3 C2 C9 119.8(3) . . ?
C3 C2 C1 119.4(3) . . ?
C9 C2 C1 120.9(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C6 C4 C3 119.3(3) . . ?
C6 C4 C5 121.9(3) . . ?
C3 C4 C5 118.8(3) . . ?
O4 C5 O3 124.0(4) . . ?
O4 C5 C4 120.5(4) . . ?
O3 C5 C4 115.3(3) . . ?
C4 C6 C7 120.4(3) . . ?
C4 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C9 C7 C6 120.2(3) . . ?
C9 C7 C8 120.0(3) . . ?
C6 C7 C8 119.8(3) . . ?
O5 C8 O6 122.5(3) . . ?
O5 C8 C7 120.5(3) . . ?
O6 C8 C7 117.0(3) . . ?
C7 C9 C2 119.5(3) . . ?
C7 C9 H9 120.2 . . ?
C2 C9 H9 120.2 . . ?
N1 C10 N3 113.5(3) . . ?
N1 C10 N4 123.6(3) . . ?
N3 C10 N4 122.9(3) . . ?
N2 C11 N5 124.0(3) . . ?
N2 C11 N3 112.6(3) . . ?
N5 C11 N3 123.3(3) . . ?
C13 N6 C13 124.6(9) 2_655 . ?
C13 N6 C12 117.7(4) 2_655 . ?
C13 N6 C12 117.7(4) . . ?
O7 C13 N6 127.5(10) . . ?

_refine_diff_density_max         1.006
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.110

# start Validation Reply Form
_vrf_PLAT430_MAC-18              
;
PROBLEM: Short Inter D...A Contact  O9       ..O9       .       2.08 Ang.  
RESPONSE: For O9 is the disorder water molecule in the channel of MAC-18, it 
is reasonable to have the short distance between two molecules.
;
_vrf_PLAT601_MAC-18              
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of .        781 Ang**3
RESPONSE: For MAC-18 is a 3D Metal-Organic Framework with 1D channel, it
is reasonable to have a large solvent accessible void.
;
# end Validation Reply Form


# SQUEEZE RESULTS (Version = 220119)
# 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 1.086 0.250 -0.164 820 170 ' '
2 0.586 0.750 -0.164 820 170 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_MAC-19
_database_code_depnum_ccdc_archive 'CCDC 1907877'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-11-26 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         ' C22 H14 N18 O8 Zn3, 2(H3 O), 5(H2 O)'
_chemical_formula_sum            'C22 H30 N18 O15 Zn3'
_chemical_formula_weight         982.75

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   19.55(3)
_cell_length_b                   18.20(3)
_cell_length_c                   17.24(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.96(2)
_cell_angle_gamma                90
_cell_volume                     6074(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2284
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.82

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.231
_shelx_estimated_absorpt_T_min   0.791
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_T_max  0.7455
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13739
_diffrn_reflns_av_unetI/netI     0.2392
_diffrn_reflns_av_R_equivalents  0.2199
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.536
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6260
_reflns_number_gt                2701
_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)+(0.0840P)²] 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         6260
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2440
_refine_ls_wR_factor_gt          0.2230
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_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 0.29271(7) 0.750000 0.0349(4) Uani 1 2 d S T P . .
Zn2 Zn 0.41101(4) 0.52284(5) 0.96436(5) 0.0378(3) Uani 1 1 d . . . . .
N1 N 0.4679(3) 0.4469(4) 0.9173(3) 0.0405(16) Uani 1 1 d . . . . .
N2 N 0.5334(3) 0.4247(4) 0.9505(3) 0.0433(17) Uani 1 1 d . . . . .
N3 N 0.5021(3) 0.3613(4) 0.8417(3) 0.0372(15) Uani 1 1 d . . . . .
N4 N 0.6104(3) 0.3370(5) 0.9122(4) 0.092(3) Uani 1 1 d . . . . .
H4A H 0.641268 0.346947 0.951309 0.110 Uiso 1 1 calc R U . . .
H4B H 0.618129 0.303778 0.879022 0.110 Uiso 1 1 calc R U . . .
N5 N 0.3928(3) 0.4168(5) 0.8051(5) 0.094(3) Uani 1 1 d . . . . .
H5A H 0.361395 0.446711 0.815758 0.113 Uiso 1 1 calc R U . . .
H5B H 0.386107 0.390539 0.763261 0.113 Uiso 1 1 calc R U . . .
N6 N 0.3323(3) 0.5235(5) 0.5078(4) 0.061(2) Uani 1 1 d . . . . .
N7 N 0.2742(4) 0.5420(8) 0.4651(5) 0.128(5) Uani 1 1 d . . . . .
N8 N 0.2344(4) 0.5717(10) 0.5167(5) 0.172(7) Uani 1 1 d . . . . .
N9 N 0.3334(3) 0.5445(4) 0.5806(4) 0.055(2) Uani 1 1 d . . . . .
O1 O 0.3671(2) 0.5698(4) 0.8697(3) 0.0574(17) Uani 1 1 d . . . . .
O2 O 0.3060(3) 0.6477(5) 0.9309(4) 0.089(3) Uani 1 1 d . . . . .
O3 O 0.0545(3) 0.6942(4) 0.6606(4) 0.080(2) Uani 1 1 d . . . . .
O4 O 0.0926(2) 0.7491(3) 0.7724(3) 0.0475(14) Uani 1 1 d . . . . .
C1 C 0.3184(4) 0.6161(5) 0.8718(5) 0.054(2) Uani 1 1 d . . . . .
C2 C 0.2729(4) 0.6268(5) 0.7937(4) 0.052(2) Uani 1 1 d . . . . .
C3 C 0.2906(4) 0.5968(5) 0.7281(5) 0.057(3) Uani 1 1 d . . . . .
H3 H 0.331699 0.570530 0.730913 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2495(4) 0.6039(5) 0.6569(4) 0.053(2) Uani 1 1 d . . . . .
C5 C 0.2711(4) 0.5736(6) 0.5865(5) 0.069(3) Uani 1 1 d . . . . .
C6 C 0.1860(4) 0.6364(5) 0.6566(5) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.155313 0.636728 0.610354 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1664(4) 0.6683(5) 0.7219(4) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.0992(4) 0.7043(5) 0.7170(5) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.2104(3) 0.6630(5) 0.7912(4) 0.049(2) Uani 1 1 d . . . . .
H9 H 0.198189 0.683897 0.836605 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5513(3) 0.3725(4) 0.9032(4) 0.0407(19) Uani 1 1 d . . . . .
C11 C 0.4521(4) 0.4110(5) 0.8536(4) 0.053(2) Uani 1 1 d . . . . .
O5 O 0.7874(11) 0.3102(16) 0.9531(16) 0.209(12) Uani 0.5 1 d . . P . .
O6 O 0.2049(11) 0.557(3) 0.3050(12) 0.28(2) Uani 0.5 1 d . . P . .


_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 O4 1.966(5) 4_546 ?
Zn1 O4 1.966(5) 3_545 ?
Zn1 N3 2.010(6) 2_656 ?
Zn1 N3 2.010(6) . ?
Zn2 O1 1.934(5) . ?
Zn2 N2 1.951(6) 5_667 ?
Zn2 N6 1.990(7) 6_566 ?
Zn2 N1 2.014(6) . ?
N1 C11 1.278(9) . ?
N1 N2 1.388(7) . ?
N2 C10 1.331(9) . ?
N3 C10 1.344(8) . ?
N3 C11 1.368(9) . ?
N4 C10 1.314(9) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N5 C11 1.335(9) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N6 N7 1.308(9) . ?
N6 N9 1.309(9) . ?
N7 N8 1.370(11) . ?
N8 C5 1.313(11) . ?
N9 C5 1.344(10) . ?
O1 C1 1.275(9) . ?
O2 C1 1.224(10) . ?
O3 C8 1.228(9) . ?
O4 C8 1.275(9) . ?
C1 C2 1.519(10) . ?
C2 C3 1.343(11) . ?
C2 C9 1.384(10) . ?
C3 C4 1.377(10) . ?
C3 H3 0.9300 . ?
C4 C6 1.375(11) . ?
C4 C5 1.448(11) . ?
C6 C7 1.368(11) . ?
C6 H6 0.9300 . ?
C7 C9 1.377(9) . ?
C7 C8 1.460(10) . ?
C9 H9 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
O4 Zn1 O4 132.3(4) 4_546 3_545 ?
O4 Zn1 N3 100.3(2) 4_546 2_656 ?
O4 Zn1 N3 108.9(2) 3_545 2_656 ?
O4 Zn1 N3 108.9(2) 4_546 . ?
O4 Zn1 N3 100.3(2) 3_545 . ?
N3 Zn1 N3 103.2(4) 2_656 . ?
O1 Zn2 N2 123.7(3) . 5_667 ?
O1 Zn2 N6 103.2(3) . 6_566 ?
N2 Zn2 N6 107.6(3) 5_667 6_566 ?
O1 Zn2 N1 99.7(2) . . ?
N2 Zn2 N1 111.0(2) 5_667 . ?
N6 Zn2 N1 111.1(3) 6_566 . ?
C11 N1 N2 107.7(6) . . ?
C11 N1 Zn2 128.0(5) . . ?
N2 N1 Zn2 124.2(4) . . ?
C10 N2 N1 105.1(5) . . ?
C10 N2 Zn2 130.2(5) . 5_667 ?
N1 N2 Zn2 123.6(5) . 5_667 ?
C10 N3 C11 103.2(6) . . ?
C10 N3 Zn1 130.5(5) . . ?
C11 N3 Zn1 126.3(4) . . ?
C10 N4 H4A 120.0 . . ?
C10 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C11 N5 H5A 120.0 . . ?
C11 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
N7 N6 N9 111.2(7) . . ?
N7 N6 Zn2 123.6(6) . 6_565 ?
N9 N6 Zn2 125.0(5) . 6_565 ?
N6 N7 N8 105.2(7) . . ?
C5 N8 N7 108.6(7) . . ?
N6 N9 C5 107.0(6) . . ?
C1 O1 Zn2 121.0(5) . . ?
C8 O4 Zn1 107.2(4) . 3_455 ?
O2 C1 O1 124.6(7) . . ?
O2 C1 C2 121.2(8) . . ?
O1 C1 C2 114.1(8) . . ?
C3 C2 C9 119.8(7) . . ?
C3 C2 C1 120.4(7) . . ?
C9 C2 C1 119.6(8) . . ?
C2 C3 C4 121.7(7) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C6 C4 C3 117.3(8) . . ?
C6 C4 C5 121.9(7) . . ?
C3 C4 C5 120.7(7) . . ?
N8 C5 N9 107.8(8) . . ?
N8 C5 C4 126.4(8) . . ?
N9 C5 C4 125.8(7) . . ?
C7 C6 C4 122.5(7) . . ?
C7 C6 H6 118.8 . . ?
C4 C6 H6 118.8 . . ?
C6 C7 C9 118.1(7) . . ?
C6 C7 C8 119.7(6) . . ?
C9 C7 C8 122.2(7) . . ?
O3 C8 O4 123.7(7) . . ?
O3 C8 C7 121.0(8) . . ?
O4 C8 C7 115.2(7) . . ?
C7 C9 C2 120.3(7) . . ?
C7 C9 H9 119.9 . . ?
C2 C9 H9 119.9 . . ?
N4 C10 N2 125.4(6) . . ?
N4 C10 N3 122.7(7) . . ?
N2 C10 N3 111.9(6) . . ?
N1 C11 N5 125.6(7) . . ?
N1 C11 N3 112.0(6) . . ?
N5 C11 N3 122.3(7) . . ?

_refine_diff_density_max         1.018
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.129

# start Validation Reply Form
_vrf_PLAT043_MAC-19              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      96.07 Check 
RESPONSE: The thermogravimetric analysis data of MAC-19 shows that there are 
five water molecules as the guest molecule in the channel of MAC-19, which causes 
the Mol. Weight Difference between the calculated weight and reported weight.
;
_vrf_PLAT602_MAC-19              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: For MAC-19 is a 3D Metal-Organic Framework with 1D channel, it 
is reasonable to have large solvent accessible void.
;
# end Validation Reply Form


# SQUEEZE RESULTS (Version = 220119)
# 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 0.410 0.029 -0.059 3193 786 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_MAC-20-II
_database_code_depnum_ccdc_archive 'CCDC 1907881'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-11-26 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         'C26 H18 N14 O8 Zn3, 2(H3 O)'
_chemical_formula_sum            'C26 H24 N14 O10 Zn3'
_chemical_formula_weight         888.70

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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -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'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   12.042(2)
_cell_length_b                   23.990(4)
_cell_length_c                   18.036(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5210.4(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3122
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.04

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.420
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            15282
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.892
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6252
_reflns_number_gt                4279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2900P)²+0.9000P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6252
_refine_ls_number_parameters     224
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.2257
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   0.612
_refine_ls_restrained_S_all      0.616
_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_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 0.85156(4) 1.00076(10) 0.0217(3) Uani 1 2 d S T P . .
Zn2 Zn 0.34577(6) 1.00012(5) 0.75053(10) 0.0221(3) Uani 1 1 d . . . . .
C1 C 0.2084(8) 0.8816(3) 0.6035(4) 0.058(4) Uani 1 1 d DG . . . .
C2 C 0.1777(7) 0.8262(3) 0.6115(4) 0.040(2) Uani 1 1 d G . . . .
H2A H 0.171856 0.810670 0.658557 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1556(6) 0.7941(3) 0.5494(4) 0.040(2) Uani 1 1 d G . . . .
C4 C 0.1642(6) 0.8173(3) 0.4794(4) 0.046(3) Uani 1 1 d G . . . .
H4A H 0.149318 0.795783 0.437676 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1949(6) 0.8726(3) 0.4714(4) 0.036(2) Uani 1 1 d G . . . .
C6 C 0.2170(7) 0.9047(3) 0.5334(4) 0.040(2) Uani 1 1 d G . . . .
H6A H 0.237614 0.941887 0.528058 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2354(9) 0.9134(5) 0.6723(6) 0.048(3) Uani 1 1 d D . . . .
C8 C 0.1179(11) 0.7334(4) 0.5568(6) 0.048(3) Uani 1 1 d . . . . .
C9 C 0.2054(8) 0.8925(5) 0.3963(5) 0.034(2) Uani 1 1 d G . . . .
C10 C 0.4101(9) 1.0776(4) 0.6278(5) 0.018(2) Uani 1 1 d D . . . .
C11 C 0.2971(9) 1.0881(5) 0.6061(6) 0.037(3) Uani 1 1 d D . . . .
H11A H 0.296110 1.112144 0.563646 0.056 Uiso 1 1 calc R U . . .
H11B H 0.261532 1.053418 0.593983 0.056 Uiso 1 1 calc R U . . .
H11C H 0.258098 1.105565 0.646313 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4127(10) 0.9227(5) 0.8756(6) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.2909(10) 0.9141(5) 0.8965(6) 0.038(3) Uani 1 1 d . . . . .
H13A H 0.286449 0.891104 0.940015 0.056 Uiso 1 1 calc R U . . .
H13B H 0.256967 0.949509 0.906365 0.056 Uiso 1 1 calc R U . . .
H13C H 0.252749 0.896120 0.856325 0.056 Uiso 1 1 calc R U . . .
N1 N 0.1610(10) 0.8771(4) 0.3365(5) 0.075(4) Uani 1 1 d G . . . .
N2 N 0.1932(9) 0.9099(4) 0.2812(4) 0.069(4) Uani 1 1 d G . . . .
N3 N 0.2562(8) 0.9501(3) 0.3095(4) 0.060(3) Uani 1 1 d G . . . .
N4 N 0.2629(7) 0.9422(3) 0.3822(5) 0.042(2) Uani 1 1 d G . . . .
N5 N 0.4415(7) 1.0460(3) 0.6844(4) 0.023(2) Uani 1 1 d D . . . .
N6 N 0.500000 1.0949(5) 0.5872(7) 0.032(3) Uani 1 2 d S T P . .
N7 N 0.4448(8) 0.9529(3) 0.8173(4) 0.0213(19) Uani 1 1 d . U . . .
N9 N 0.500000 0.8995(4) 0.9101(5) 0.014(2) Uani 1 2 d S T P . .
O1 O 0.2777(8) 0.9615(3) 0.6651(5) 0.057(3) Uani 1 1 d . . . . .
O2 O 0.2143(12) 0.8959(4) 0.7323(4) 0.081(4) Uani 1 1 d . U . . .
O3 O 0.1209(5) 0.70344(18) 0.5018(5) 0.0308(10) Uani 1 1 d . . . . .
O4 O 0.0845(9) 0.7173(3) 0.6191(4) 0.063(3) 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 O3 1.965(5) 6_565 ?
Zn1 O3 1.965(5) 7_565 ?
Zn1 N9 1.998(10) . ?
Zn1 N6 2.021(13) 2_675 ?
Zn2 N3 1.93(5) 3_575 ?
Zn2 O1 1.976(8) . ?
Zn2 N5 1.991(8) . ?
Zn2 N7 2.039(8) . ?
C1 C2 1.385(5) . ?
C1 C6 1.385(5) . ?
C1 C7 1.492(12) . ?
C2 C3 1.385(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(5) . ?
C3 C8 1.533(12) . ?
C4 C5 1.385(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.385(5) . ?
C5 C9 1.441(12) . ?
C6 H6A 0.9300 . ?
C7 O2 1.189(12) . ?
C7 O1 1.267(14) . ?
C8 O3 1.226(13) . ?
C8 O4 1.253(13) . ?
C9 N1 1.259(13) . ?
C9 N4 1.402(13) . ?
C10 N5 1.326(11) . ?
C10 N6 1.371(13) . ?
C10 C11 1.439(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N7 1.333(13) . ?
C12 N9 1.344(13) . ?
C12 C13 1.529(16) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N1 N2 1.328(6) . ?
N2 N3 1.328(6) . ?
N3 N4 1.328(6) . ?
N5 N5 1.409(17) 4_655 ?
N7 N7 1.329(19) 4_655 ?

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
O3 Zn1 O3 95.6(3) 6_565 7_565 ?
O3 Zn1 N9 113.2(3) 6_565 . ?
O3 Zn1 N9 113.2(3) 7_565 . ?
O3 Zn1 N6 114.8(3) 6_565 2_675 ?
O3 Zn1 N6 114.8(3) 7_565 2_675 ?
N9 Zn1 N6 105.4(3) . 2_675 ?
N3 Zn2 O1 119(2) 3_575 . ?
N3 Zn2 N5 108.1(19) 3_575 . ?
O1 Zn2 N5 91.9(4) . . ?
N3 Zn2 N7 110.2(13) 3_575 . ?
O1 Zn2 N7 116.3(3) . . ?
N5 Zn2 N7 108.8(2) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 117.5(6) . . ?
C6 C1 C7 122.4(6) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 C8 121.0(6) . . ?
C4 C3 C8 118.9(6) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C9 116.0(6) . . ?
C6 C5 C9 124.0(6) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
O2 C7 O1 120.0(11) . . ?
O2 C7 C1 121.9(10) . . ?
O1 C7 C1 118.0(9) . . ?
O3 C8 O4 123.7(10) . . ?
O3 C8 C3 118.5(8) . . ?
O4 C8 C3 117.8(9) . . ?
N1 C9 N4 107.6(9) . . ?
N1 C9 C5 132.2(10) . . ?
N4 C9 C5 119.7(8) . . ?
N5 C10 N6 111.0(10) . . ?
N5 C10 C11 125.3(9) . . ?
N6 C10 C11 123.3(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N7 C12 N9 111.4(10) . . ?
N7 C12 C13 123.1(11) . . ?
N9 C12 C13 125.4(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 N1 N2 110.3(6) . . ?
N3 N2 N1 108.0 . . ?
N4 N3 N2 108.0 . . ?
N4 N3 Zn2 126.8(5) . 3_574 ?
N2 N3 Zn2 123.9(5) . 3_574 ?
N3 N4 C9 105.8(5) . . ?
C10 N5 N5 106.5(6) . 4_655 ?
C10 N5 Zn2 127.8(7) . . ?
N5 N5 Zn2 125.4(2) 4_655 . ?
C10 N6 C10 104.3(12) 4_655 . ?
C10 N6 Zn1 127.2(6) 4_655 2_674 ?
C10 N6 Zn1 127.2(6) . 2_674 ?
N7 N7 C12 106.9(7) 4_655 . ?
N7 N7 Zn2 125.8(2) 4_655 . ?
C12 N7 Zn2 126.7(8) . . ?
C12 N9 C12 102.9(11) 4_655 . ?
C12 N9 Zn1 128.2(6) 4_655 . ?
C12 N9 Zn1 128.2(6) . . ?
C7 O1 Zn2 121.0(8) . . ?
C8 O3 Zn1 112.2(7) . 6_564 ?

_refine_diff_density_max         1.776
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.129


# start Validation Reply Form
_vrf_PLAT213_MAC-20-II           
;
PROBLEM: Atom N7              has ADP max/min Ratio .....       18.9 oblate
RESPONSE: The high ADP max/min ratio of N7 atom is caused by the drastic
vibration of ligands.
;
_vrf_PLAT430_MAC-20-II           
;
PROBLEM: Short Inter D...A Contact  O4       ..O4       .       2.04 Ang.  
RESPONSE: For there is a single crystal to single crystal transformation from
MAC-20-I to MAC-20-II, the channel of structure is become smaller, which makes two
tipa ligands become closer. So it is reasonable that two O4 atoms are at a close distance.
;
# end Validation Reply Form

# SQUEEZE RESULTS (Version = 200618)
# 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 -0.059 -0.033 0.020 2771 570 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_MAC-20-I
_database_code_depnum_ccdc_archive 'CCDC 1907880'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-11-26 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         'C26 H18 N14 O8 Zn3, 2(H3 O)'
_chemical_formula_sum            'C26 H24 N14 O10 Zn3'
_chemical_formula_weight         888.70

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      orthorhombic
_space_group_IT_number           36
_space_group_name_H-M_alt        'C m c 21'
_space_group_name_Hall           'C 2c -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'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   15.629(5)
_cell_length_b                   22.225(7)
_cell_length_c                   17.895(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6216(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    994
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      18.23

_exptl_crystal_description       cubic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_F_000             1792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    1.190
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_T_max  0.7446
_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                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9448
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.833
_diffrn_reflns_theta_max         21.218
_diffrn_reflns_theta_full        21.218
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3496
_reflns_number_gt                2165
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    0.994

_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          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5000P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.59(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3496
_refine_ls_number_parameters     218
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_restrained_S_all      0.867
_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 1.16268(7) 0.3782(2) 0.0272(6) Uani 1 2 d S T P . .
Zn2 Zn 0.38083(8) 1.00027(14) 0.1290(2) 0.0291(5) Uani 1 1 d . . . . .
C1 C 0.276(2) 0.9147(13) 0.2092(12) 0.121(13) Uani 1 1 d . . . . .
C2 C 0.2431(8) 0.8858(6) 0.2774(6) 0.073(8) Uani 1 1 d G . . . .
C3 C 0.2625(7) 0.9054(6) 0.3488(7) 0.039(5) Uani 1 1 d G . . . .
H3 H 0.296697 0.939224 0.355518 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2310(8) 0.8747(6) 0.4102(7) 0.062(6) Uani 1 1 d G U . . .
C5 C 0.1801(7) 0.8245(6) 0.4003(8) 0.071(9) Uani 1 1 d G U . . .
H5 H 0.158985 0.803840 0.441544 0.085 Uiso 1 1 calc R U . . .
C6 C 0.1607(7) 0.8048(5) 0.3289(8) 0.060(6) Uani 1 1 d G . . . .
C7 C 0.1922(8) 0.8355(6) 0.2675(6) 0.057(5) Uani 1 1 d G . . . .
H7 H 0.179087 0.822298 0.219502 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1063(13) 0.7467(8) 0.3265(13) 0.073(6) Uani 1 1 d . . . . .
C10 C 0.4398(12) 0.9129(8) 0.0049(11) 0.020(5) Uani 1 1 d . U . . .
C11 C 0.3373(12) 0.8991(7) -0.0119(10) 0.025(5) Uani 1 1 d . U . . .
H11A H 0.307384 0.936388 -0.018755 0.037 Uiso 1 1 calc R U . . .
H11B H 0.312985 0.877728 0.029648 0.037 Uiso 1 1 calc R U . . .
H11C H 0.332138 0.875072 -0.056279 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4264(13) 1.0820(8) 0.2529(11) 0.020(5) Uani 1 1 d . U . . .
C13 C 0.3460(15) 1.0917(9) 0.2764(13) 0.054(7) Uani 1 1 d . U . . .
H13A H 0.346989 1.116234 0.320602 0.081 Uiso 1 1 calc R U . . .
H13B H 0.314262 1.111955 0.237964 0.081 Uiso 1 1 calc R U . . .
H13C H 0.319125 1.053913 0.287563 0.081 Uiso 1 1 calc R U . . .
N1 N 0.4509(9) 1.0503(6) 0.1938(8) 0.023(4) Uani 1 1 d . . . . .
N2 N 0.500000 1.1111(10) 0.2890(14) 0.028(7) Uani 1 2 d S T P . .
N3 N 0.4621(9) 0.9482(7) 0.0631(9) 0.024(4) Uani 1 1 d . U . . .
N4 N 0.500000 0.8958(9) -0.0326(13) 0.019(6) Uani 1 2 d S T P . .
N8 N 0.3055(8) 0.9402(6) 0.4990(6) 0.081(6) Uani 1 1 d G U . . .
N5 N 0.3013(7) 0.9512(5) 0.5738(6) 0.038(4) Uani 1 1 d G . . . .
N6 N 0.2392(9) 0.9154(6) 0.6032(6) 0.059(6) Uani 1 1 d G U . . .
N7 N 0.2049(9) 0.8822(6) 0.5466(8) 0.121(8) Uani 1 1 d G . . . .
C9 C 0.2459(8) 0.8976(6) 0.4822(7) 0.028(5) Uani 1 1 d G U . . .
O1 O 0.3290(8) 0.9567(6) 0.2232(9) 0.060(5) Uani 1 1 d . . . . .
O2 O 0.2535(11) 0.9054(7) 0.1451(8) 0.088(6) Uani 1 1 d . . . . .
O3 O 0.0996(5) 0.7150(4) 0.3754(10) 0.035(2) Uani 1 1 d . U . . .
O4 O 0.0733(12) 0.7421(7) 0.2599(10) 0.129(6) 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 O3 1.943(8) 5 ?
Zn1 O3 1.943(8) 8 ?
Zn1 N2 1.96(2) . ?
Zn1 N4 2.06(2) 2_675 ?
Zn2 N5 1.92(8) 3_574 ?
Zn2 N1 1.945(16) . ?
Zn2 N3 2.084(16) . ?
Zn2 O1 2.107(16) . ?
C1 O2 1.22(3) . ?
C1 O1 1.27(4) . ?
C1 C2 1.48(3) . ?
C2 C7 1.383(8) . ?
C2 C3 1.383(8) . ?
C3 C4 1.384(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(8) . ?
C4 C9 1.403(17) . ?
C5 C6 1.383(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(8) . ?
C6 C8 1.55(2) . ?
C7 H7 0.9300 . ?
C8 O3 1.13(2) . ?
C8 O4 1.30(2) . ?
C10 N4 1.22(2) . ?
C10 N3 1.35(2) . ?
C10 C11 1.66(3) . ?
C10 C10 1.88(4) 4_655 ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N1 1.33(2) . ?
C12 C13 1.34(3) . ?
C12 N2 1.47(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N1 N1 1.53(3) 4_655 ?
N3 N3 1.19(3) 4_655 ?
N8 C9 1.362(8) . ?
N8 N5 1.362(8) . ?
N5 N6 1.362(8) . ?
N6 N7 1.362(8) . ?
N7 C9 1.362(8) . ?

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
O3 Zn1 O3 106.5(5) 5 8 ?
O3 Zn1 N2 109.2(6) 5 . ?
O3 Zn1 N2 109.2(6) 8 . ?
O3 Zn1 N4 113.4(6) 5 2_675 ?
O3 Zn1 N4 113.4(6) 8 2_675 ?
N2 Zn1 N4 105.1(5) . 2_675 ?
N5 Zn2 N1 111(2) 3_574 . ?
N5 Zn2 N3 114.6(18) 3_574 . ?
N1 Zn2 N3 108.2(3) . . ?
N5 Zn2 O1 115(2) 3_574 . ?
N1 Zn2 O1 90.1(6) . . ?
N3 Zn2 O1 115.6(6) . . ?
O2 C1 O1 120(3) . . ?
O2 C1 C2 127(3) . . ?
O1 C1 C2 113(2) . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 116.7(16) . . ?
C3 C2 C1 123.3(16) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C9 120.4(11) . . ?
C3 C4 C9 119.5(11) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C8 114.2(12) . . ?
C7 C6 C8 125.8(12) . . ?
C2 C7 C6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O3 C8 O4 128.6(19) . . ?
O3 C8 C6 123.4(19) . . ?
O4 C8 C6 108.0(18) . . ?
N4 C10 N3 114(2) . . ?
N4 C10 C11 126.1(18) . . ?
N3 C10 C11 119.7(15) . . ?
N4 C10 C10 39.4(14) . 4_655 ?
N3 C10 C10 75.1(10) . 4_655 ?
C11 C10 C10 165.0(9) . 4_655 ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 127.3(18) . . ?
N1 C12 N2 110.9(18) . . ?
C13 C12 N2 121.6(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 N1 N1 106.8(11) . 4_655 ?
C12 N1 Zn2 128.0(13) . . ?
N1 N1 Zn2 124.3(4) 4_655 . ?
C12 N2 C12 103(2) . 4_655 ?
C12 N2 Zn1 127.9(12) . . ?
C12 N2 Zn1 127.9(12) 4_655 . ?
N3 N3 C10 104.9(10) 4_655 . ?
N3 N3 Zn2 127.5(4) 4_655 . ?
C10 N3 Zn2 127.1(13) . . ?
C10 N4 C10 101(3) . 4_655 ?
C10 N4 Zn1 128.7(13) . 2_674 ?
C10 N4 Zn1 128.7(13) 4_655 2_674 ?
C9 N8 N5 108.0 . . ?
N6 N5 N8 108.0 . . ?
N6 N5 Zn2 126.3(8) . 3_575 ?
N8 N5 Zn2 125.1(8) . 3_575 ?
N5 N6 N7 108.0 . . ?
C9 N7 N6 108.0 . . ?
N8 C9 N7 108.0 . . ?
N8 C9 C4 124.5(11) . . ?
N7 C9 C4 127.5(11) . . ?
C1 O1 Zn2 115.4(15) . . ?
C8 O3 Zn1 117.9(14) . 5_445 ?

_refine_diff_density_max         0.470
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.077


# start Validation Reply Form
_vrf_THETM01_MAC-20-I            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We have made several attempts to obtain better 
quality data for this structure, however, due to twinning,
disorder, poor crystal quality etc. the  value of sine(theta_max)/
wavelength is still less than 0.55. Meanwhile, this structure is the
intermediate structure of MAC-20 and MAC-20-II, so we sure that 
the structural characterization is valid.
;
_vrf_PLAT430_MAC-20-I            
;
PROBLEM: Short Inter D...A Contact  O4       ..O4       .       2.29 Ang.  
RESPONSE: For there is a single crystal to single crystal transformation from
MAC-20 to MAC-20-I, the channel of structure is become smaller, which makes two
tipa ligands become closer. So it is reasonable that two O4 atoms are at a close distance.
;
# end Validation Reply Form

# SQUEEZE RESULTS (Version = 220119)
# 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 -0.030 -0.017 -0.026 3762 883 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_MAC-19-I
_database_code_depnum_ccdc_archive 'CCDC 1907878'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-11-26 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         'C22 H14 N18 O8 Zn3, 2(H3 O)'
_chemical_formula_sum            'C22 H20 N18 O10 Zn3'
_chemical_formula_weight         892.67

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.464(8)
_cell_length_b                   13.590(10)
_cell_length_c                   16.890(12)
_cell_angle_alpha                84.707(11)
_cell_angle_beta                 79.458(11)
_cell_angle_gamma                69.904(12)
_cell_volume                     2216(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1147
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      19.93

_exptl_crystal_description       sheet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.671
_shelx_estimated_absorpt_T_min   0.634
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4590
_exptl_absorpt_correction_T_max  0.7456
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13360
_diffrn_reflns_av_unetI/netI     0.2551
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.227
_diffrn_reflns_theta_max         25.148
_diffrn_reflns_theta_full        25.148
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             7867
_reflns_number_gt                2932
_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)+(0.2000P)²+0.2810P] 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         7867
_refine_ls_number_parameters     478
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.1909
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_ref         0.3229
_refine_ls_wR_factor_gt          0.2620
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_restrained_S_all      0.817
_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 0.28109(17) 0.22790(11) 0.23599(8) 0.0360(5) Uani 1 1 d . . . . .
Zn2 Zn 0.08886(19) 0.59118(11) 0.45514(9) 0.0458(5) Uani 1 1 d . . . . .
Zn3 Zn -0.14600(17) 0.46748(12) 0.04803(8) 0.0409(5) Uani 1 1 d . . . . .
C1 C 0.0696(18) 0.7888(12) 0.3746(9) 0.060(5) Uani 1 1 d . . . . .
C2 C 0.1159(15) 0.8310(10) 0.2932(9) 0.047(4) Uani 1 1 d . . . . .
C3 C 0.1420(15) 0.7726(10) 0.2209(8) 0.045(4) Uani 1 1 d . . . . .
H3A H 0.116701 0.712985 0.223558 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2023(14) 0.8032(9) 0.1497(7) 0.037(3) Uani 1 1 d . . . . .
C5 C 0.2154(15) 0.7482(9) 0.0727(8) 0.040(3) Uani 1 1 d . . . . .
C6 C 0.2486(15) 0.8924(9) 0.1458(8) 0.047(4) Uani 1 1 d . . . . .
H6A H 0.292962 0.912822 0.097540 0.056 Uiso 1 1 calc R U . . .
C7 C 0.2256(15) 0.9466(10) 0.2150(7) 0.046(4) Uani 1 1 d . . . . .
C8 C 0.2763(15) 1.0385(9) 0.2072(7) 0.035(3) Uani 1 1 d . . . . .
C9 C 0.1598(14) 0.9162(9) 0.2856(8) 0.040(3) Uani 1 1 d . U . . .
H9A H 0.144035 0.955363 0.330871 0.048 Uiso 1 1 calc R U . . .
C10 C 0.2320(17) 0.5290(11) 0.7736(8) 0.048(4) Uani 1 1 d . . . . .
C11 C 0.2886(13) 0.5929(10) 0.7111(7) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.2910(16) 0.5885(11) 0.6315(8) 0.051(4) Uani 1 1 d . . . . .
H12A H 0.254470 0.542038 0.614598 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3452(17) 0.6495(12) 0.5725(8) 0.052(4) Uani 1 1 d . . . . .
C14 C 0.3625(17) 0.6353(12) 0.4843(8) 0.053(4) Uani 1 1 d . . . . .
C15 C 0.410(2) 0.7116(15) 0.5979(10) 0.080(6) Uani 1 1 d . . . . .
H15A H 0.447025 0.753121 0.560233 0.096 Uiso 1 1 calc R U . . .
C16 C 0.4213(16) 0.7129(10) 0.6818(8) 0.046(4) Uani 1 1 d . . . . .
C17 C 0.4952(14) 0.7746(11) 0.7042(9) 0.041(3) Uani 1 1 d . . . . .
C18 C 0.3593(14) 0.6531(11) 0.7331(8) 0.044(4) Uani 1 1 d . . . . .
H18A H 0.364786 0.652589 0.787483 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1623(12) 0.4273(8) 0.3330(7) 0.028(2) Uani 1 1 d . U . . .
C20 C 0.0809(13) 0.3117(8) 0.3897(7) 0.028(3) Uani 1 1 d . U . . .
C21 C 0.0924(17) 0.3080(11) 0.1208(8) 0.045(4) Uani 1 1 d . . . . .
C22 C 0.2541(14) 0.3684(9) 0.0813(7) 0.032(3) Uani 1 1 d . . . . .
N1 N 0.0912(12) 0.4629(8) 0.4008(7) 0.046(3) Uani 1 1 d . U . . .
N2 N 0.0366(13) 0.3882(8) 0.4414(6) 0.047(3) Uani 1 1 d . U . . .
N3 N 0.1595(10) 0.3270(7) 0.3226(6) 0.033(2) Uani 1 1 d . U . . .
N4 N 0.0439(13) 0.3874(8) 0.0611(6) 0.043(3) Uani 1 1 d . . . . .
N5 N 0.1641(11) 0.4199(7) 0.0343(5) 0.030(2) Uani 1 1 d . U . . .
N6 N 0.2083(12) 0.3008(8) 0.1338(6) 0.037(3) Uani 1 1 d . . . . .
N7 N 0.1756(13) 0.6661(8) 0.0725(7) 0.049(3) Uani 1 1 d . . . . .
N8 N 0.2082(12) 0.6440(8) -0.0065(7) 0.044(3) Uani 1 1 d . U . . .
N9 N 0.2607(18) 0.7043(10) -0.0481(7) 0.079(5) Uani 1 1 d . . . . .
N10 N 0.2667(18) 0.7771(11) 0.0015(7) 0.080(5) Uani 1 1 d . . . . .
N11 N 0.2871(13) 0.5966(9) 0.4504(6) 0.052(3) Uani 1 1 d . . . . .
N12 N 0.3354(16) 0.5998(10) 0.3683(7) 0.062(4) Uani 1 1 d . . . . .
N13 N 0.4383(16) 0.6335(11) 0.3569(8) 0.068(4) Uani 1 1 d . . . . .
N14 N 0.4619(15) 0.6518(12) 0.4316(7) 0.073(5) Uani 1 1 d . . . . .
N15 N 0.2361(15) 0.4735(8) 0.2772(7) 0.072(5) Uani 1 1 d . . . . .
H15B H 0.238712 0.534206 0.285630 0.087 Uiso 1 1 calc R U . . .
H15C H 0.280232 0.442209 0.233440 0.087 Uiso 1 1 calc R U . . .
N16 N 0.0464(13) 0.2236(9) 0.4049(7) 0.059(4) Uani 1 1 d . . . . .
H16A H 0.076075 0.175136 0.370068 0.070 Uiso 1 1 calc R U . . .
H16B H -0.005056 0.216082 0.449312 0.070 Uiso 1 1 calc R U . . .
N17 N 0.0039(14) 0.2591(10) 0.1581(7) 0.065(4) Uani 1 1 d . . . . .
H17A H 0.025656 0.215119 0.197434 0.078 Uiso 1 1 calc R U . . .
H17B H -0.074103 0.271926 0.142393 0.078 Uiso 1 1 calc R U . . .
N18 N 0.3830(13) 0.3785(9) 0.0757(7) 0.057(4) Uani 1 1 d . . . . .
H18B H 0.407861 0.420410 0.039802 0.069 Uiso 1 1 calc R U . . .
H18C H 0.437969 0.342903 0.108063 0.069 Uiso 1 1 calc R U . . .
O1 O 0.0342(11) 0.7062(7) 0.3738(5) 0.050(3) Uani 1 1 d . . . . .
O2 O 0.0653(15) 0.8336(9) 0.4345(6) 0.087(5) Uani 1 1 d . . . . .
O3 O 0.3691(12) 1.0433(8) 0.1544(6) 0.069(3) Uani 1 1 d . . . . .
O4 O 0.2171(11) 1.1063(6) 0.2623(5) 0.049(3) Uani 1 1 d . . . . .
O5 O 0.1461(16) 0.4913(12) 0.7525(7) 0.104(5) Uani 1 1 d . . . . .
O6 O 0.2579(10) 0.5239(7) 0.8441(5) 0.046(2) Uani 1 1 d . . . . .
O7 O 0.5270(16) 0.8406(11) 0.6563(7) 0.096(4) Uani 1 1 d . . . . .
O8 O 0.5353(11) 0.7501(7) 0.7689(5) 0.053(3) Uani 1 1 d . . . . .
O9 O 0.0686(19) 0.3651(16) 0.8580(13) 0.176(10) Uani 1 1 d . . . . .
O10 O 0.5124(19) 0.4307(14) 0.9089(11) 0.148(7) 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 O4 1.974(8) 1_545 ?
Zn1 N3 2.020(9) . ?
Zn1 O8 2.029(10) 2_666 ?
Zn1 N6 2.046(11) . ?
Zn2 N2 1.964(10) 2_566 ?
Zn2 O1 1.984(9) . ?
Zn2 N1 2.034(9) . ?
Zn2 N11 2.087(13) . ?
Zn3 N4 1.952(13) . ?
Zn3 N5 1.953(9) 2_565 ?
Zn3 O6 1.968(8) 2_566 ?
Zn3 N8 2.062(10) 2_565 ?
C1 O2 1.214(18) . ?
C1 O1 1.299(17) . ?
C1 C2 1.502(19) . ?
C2 C9 1.373(16) . ?
C2 C3 1.450(18) . ?
C3 C4 1.352(17) . ?
C3 H3A 0.9300 . ?
C4 C6 1.443(16) . ?
C4 C5 1.521(16) . ?
C5 N10 1.308(17) . ?
C5 N7 1.318(15) . ?
C6 C7 1.379(16) . ?
C6 H6A 0.9300 . ?
C7 C9 1.367(17) . ?
C7 C8 1.503(16) . ?
C8 O3 1.208(14) . ?
C8 O4 1.285(14) . ?
C9 H9A 0.9300 . ?
C10 O6 1.259(15) . ?
C10 O5 1.289(18) . ?
C10 C11 1.475(18) . ?
C11 C12 1.347(17) . ?
C11 C18 1.387(17) . ?
C12 C13 1.402(19) . ?
C12 H12A 0.9300 . ?
C13 C15 1.39(2) . ?
C13 C14 1.491(18) . ?
C14 N14 1.307(18) . ?
C14 N11 1.317(18) . ?
C15 C16 1.45(2) . ?
C15 H15A 0.9300 . ?
C16 C18 1.364(17) . ?
C16 C17 1.433(17) . ?
C17 O8 1.219(16) . ?
C17 O7 1.242(16) . ?
C18 H18A 0.9300 . ?
C19 N1 1.282(14) . ?
C19 N15 1.354(15) . ?
C19 N3 1.401(13) . ?
C20 N3 1.318(14) . ?
C20 N2 1.322(14) . ?
C20 N16 1.355(14) . ?
C21 N6 1.241(17) . ?
C21 N17 1.352(17) . ?
C21 N4 1.432(17) . ?
C22 N5 1.314(15) . ?
C22 N6 1.363(14) . ?
C22 N18 1.388(16) . ?
N1 N2 1.398(13) . ?
N4 N5 1.456(14) . ?
N7 N8 1.351(15) . ?
N8 N9 1.238(14) . ?
N9 N10 1.378(15) . ?
N11 N12 1.389(15) . ?
N12 N13 1.286(18) . ?
N13 N14 1.388(17) . ?
N15 H15B 0.8600 . ?
N15 H15C 0.8600 . ?
N16 H16A 0.8600 . ?
N16 H16B 0.8600 . ?
N17 H17A 0.8600 . ?
N17 H17B 0.8600 . ?
N18 H18B 0.8600 . ?
N18 H18C 0.8600 . ?

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
O4 Zn1 N3 101.0(4) 1_545 . ?
O4 Zn1 O8 134.1(4) 1_545 2_666 ?
N3 Zn1 O8 101.8(4) . 2_666 ?
O4 Zn1 N6 107.8(4) 1_545 . ?
N3 Zn1 N6 102.5(4) . . ?
O8 Zn1 N6 105.3(4) 2_666 . ?
N2 Zn2 O1 114.4(4) 2_566 . ?
N2 Zn2 N1 110.7(4) 2_566 . ?
O1 Zn2 N1 103.5(4) . . ?
N2 Zn2 N11 118.9(5) 2_566 . ?
O1 Zn2 N11 95.5(4) . . ?
N1 Zn2 N11 112.0(5) . . ?
N4 Zn3 N5 114.4(4) . 2_565 ?
N4 Zn3 O6 106.6(4) . 2_566 ?
N5 Zn3 O6 126.4(4) 2_565 2_566 ?
N4 Zn3 N8 101.9(4) . 2_565 ?
N5 Zn3 N8 107.0(4) 2_565 2_565 ?
O6 Zn3 N8 96.2(4) 2_566 2_565 ?
O2 C1 O1 125.4(13) . . ?
O2 C1 C2 119.4(13) . . ?
O1 C1 C2 115.2(13) . . ?
C9 C2 C3 116.3(12) . . ?
C9 C2 C1 121.1(13) . . ?
C3 C2 C1 121.5(11) . . ?
C4 C3 C2 121.3(12) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C6 119.8(11) . . ?
C3 C4 C5 120.7(11) . . ?
C6 C4 C5 119.4(10) . . ?
N10 C5 N7 114.1(11) . . ?
N10 C5 C4 123.7(11) . . ?
N7 C5 C4 122.2(11) . . ?
C7 C6 C4 118.6(12) . . ?
C7 C6 H6A 120.7 . . ?
C4 C6 H6A 120.7 . . ?
C9 C7 C6 120.3(11) . . ?
C9 C7 C8 123.5(10) . . ?
C6 C7 C8 116.2(11) . . ?
O3 C8 O4 124.6(11) . . ?
O3 C8 C7 120.8(11) . . ?
O4 C8 C7 114.5(10) . . ?
C7 C9 C2 123.6(11) . . ?
C7 C9 H9A 118.2 . . ?
C2 C9 H9A 118.2 . . ?
O6 C10 O5 124.8(14) . . ?
O6 C10 C11 119.3(13) . . ?
O5 C10 C11 115.5(12) . . ?
C12 C11 C18 116.1(12) . . ?
C12 C11 C10 124.4(12) . . ?
C18 C11 C10 119.0(12) . . ?
C11 C12 C13 124.0(12) . . ?
C11 C12 H12A 118.0 . . ?
C13 C12 H12A 118.0 . . ?
C15 C13 C12 117.3(13) . . ?
C15 C13 C14 117.8(14) . . ?
C12 C13 C14 123.6(12) . . ?
N14 C14 N11 111.4(13) . . ?
N14 C14 C13 124.0(14) . . ?
N11 C14 C13 124.4(14) . . ?
C13 C15 C16 121.1(15) . . ?
C13 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C18 C16 C17 125.7(13) . . ?
C18 C16 C15 115.4(12) . . ?
C17 C16 C15 118.8(13) . . ?
O8 C17 O7 123.3(13) . . ?
O8 C17 C16 115.4(13) . . ?
O7 C17 C16 121.0(14) . . ?
C16 C18 C11 125.6(13) . . ?
C16 C18 H18A 117.2 . . ?
C11 C18 H18A 117.2 . . ?
N1 C19 N15 127.9(10) . . ?
N1 C19 N3 110.5(10) . . ?
N15 C19 N3 121.6(10) . . ?
N3 C20 N2 115.8(9) . . ?
N3 C20 N16 122.4(10) . . ?
N2 C20 N16 121.9(10) . . ?
N6 C21 N17 130.1(14) . . ?
N6 C21 N4 112.8(11) . . ?
N17 C21 N4 116.8(14) . . ?
N5 C22 N6 112.1(11) . . ?
N5 C22 N18 123.8(11) . . ?
N6 C22 N18 124.0(12) . . ?
C19 N1 N2 109.3(8) . . ?
C19 N1 Zn2 126.7(8) . . ?
N2 N1 Zn2 122.7(7) . . ?
C20 N2 N1 102.6(9) . . ?
C20 N2 Zn2 132.2(8) . 2_566 ?
N1 N2 Zn2 125.0(7) . 2_566 ?
C20 N3 C19 101.8(9) . . ?
C20 N3 Zn1 131.5(7) . . ?
C19 N3 Zn1 125.5(8) . . ?
C21 N4 N5 101.3(10) . . ?
C21 N4 Zn3 128.6(9) . . ?
N5 N4 Zn3 126.5(7) . . ?
C22 N5 N4 105.8(9) . . ?
C22 N5 Zn3 137.1(8) . 2_565 ?
N4 N5 Zn3 116.6(7) . 2_565 ?
C21 N6 C22 107.6(12) . . ?
C21 N6 Zn1 121.8(9) . . ?
C22 N6 Zn1 128.7(9) . . ?
C5 N7 N8 101.3(10) . . ?
N9 N8 N7 113.2(10) . . ?
N9 N8 Zn3 126.5(9) . 2_565 ?
N7 N8 Zn3 119.7(8) . 2_565 ?
N8 N9 N10 108.3(11) . . ?
C5 N10 N9 103.0(11) . . ?
C14 N11 N12 105.2(12) . . ?
C14 N11 Zn2 144.3(11) . . ?
N12 N11 Zn2 103.2(10) . . ?
N13 N12 N11 108.9(13) . . ?
N12 N13 N14 108.1(12) . . ?
C14 N14 N13 105.9(12) . . ?
C19 N15 H15B 120.0 . . ?
C19 N15 H15C 120.0 . . ?
H15B N15 H15C 120.0 . . ?
C20 N16 H16A 120.0 . . ?
C20 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?
C21 N17 H17A 120.0 . . ?
C21 N17 H17B 120.0 . . ?
H17A N17 H17B 120.0 . . ?
C22 N18 H18B 120.0 . . ?
C22 N18 H18C 120.0 . . ?
H18B N18 H18C 120.0 . . ?
C1 O1 Zn2 119.5(10) . . ?
C8 O4 Zn1 108.9(7) . 1_565 ?
C10 O6 Zn3 133.9(10) . 2_566 ?
C17 O8 Zn1 110.1(9) . 2_666 ?

_refine_diff_density_max         1.261
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.217


# start Validation Reply Form
_vrf_PLAT213_MAC-19-I            
;
PROBLEM: Atom N1              has ADP max/min Ratio .....        5.4 prolat
RESPONSE: The high ADP max/min ratio of N1 atom is caused by the drastic
vibration of ligands.
;
# end Validation Reply Form

# SQUEEZE RESULTS (Version = 220119)
# 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 -0.014 0.000 0.008 798 278 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


####################################################################### 
# 
# 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_MAC-20
_database_code_depnum_ccdc_archive 'CCDC 1907879'
loop_
_audit_author_name
_audit_author_address
'Zhu Jiaxing'
;Fudan University
China
;
_audit_update_record             
;
2020-10-06 deposited with the CCDC.	2020-11-26 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         'C26 H18 N14 O8 Zn3, 2(H3 O), 4(H2 O)'
_chemical_formula_sum            'C26 H32 N14 O14 Zn3'
_chemical_formula_weight         960.76

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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   19.76(2)
_cell_length_b                   18.00(2)
_cell_length_c                   17.624(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6267(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3594
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      24.37

_exptl_crystal_description       square
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.189
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3620
_exptl_absorpt_correction_T_max  0.5188
_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                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27669
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.531
_diffrn_reflns_theta_max         25.182
_diffrn_reflns_theta_full        25.182
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             5533
_reflns_number_gt                3817
_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)+(0.0674P)²] 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         5533
_refine_ls_number_parameters     247
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1666
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.061
_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 1.000000 0.70554(4) 0.750000 0.0257(2) Uani 1 2 d S T P . .
Zn2 Zn 0.90741(2) 0.49343(2) 0.50691(2) 0.03017(19) Uani 1 1 d . . . . .
N1 N 0.96737(14) 0.55931(17) 0.56980(17) 0.0296(7) Uani 1 1 d . . . . .
N2 N 1.03631(13) 0.56577(17) 0.56414(16) 0.0295(7) Uani 1 1 d . . . . .
N3 N 1.00244(12) 0.63610(19) 0.65875(19) 0.0296(8) Uani 1 1 d . . . . .
N4 N 0.83798(16) 0.4440(2) 0.87227(19) 0.0460(9) Uani 1 1 d . . . . .
N5 N 0.84629(17) 0.4431(2) 0.9470(2) 0.0551(10) Uani 1 1 d . . . . .
N6 N 0.8005(3) 0.4015(4) 0.9787(3) 0.156(3) Uani 1 1 d . . . . .
N7 N 0.7633(3) 0.3720(4) 0.9223(3) 0.169(4) Uani 1 1 d . U . . .
O1 O 0.86195(14) 0.44269(18) 0.58767(16) 0.0516(8) Uani 1 1 d . . . . .
O2 O 0.7795(2) 0.4026(3) 0.5164(2) 0.129(2) Uani 1 1 d . . . . .
O3 O 0.58166(14) 0.26395(18) 0.75839(14) 0.0395(7) Uani 1 1 d . . . . .
O4 O 0.57271(15) 0.2979(2) 0.63903(19) 0.0775(11) Uani 1 1 d . . . . .
C1 C 0.8045(2) 0.4121(3) 0.5786(3) 0.0590(13) Uani 1 1 d . . . . .
C2 C 0.7681(2) 0.3895(3) 0.6491(2) 0.0494(12) Uani 1 1 d . . . . .
C3 C 0.7943(2) 0.4029(3) 0.7190(2) 0.0489(11) Uani 1 1 d . . . . .
H3 H 0.836257 0.425973 0.723085 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7598(2) 0.3829(3) 0.7843(2) 0.0477(11) Uani 1 1 d . . . . .
C5 C 0.7873(2) 0.3984(3) 0.8592(2) 0.0596(14) Uani 1 1 d . . . . .
C6 C 0.6979(2) 0.3474(2) 0.7772(2) 0.0481(11) Uani 1 1 d . . . . .
H6 H 0.674755 0.332246 0.820527 0.058 Uiso 1 1 calc R U . . .
C7 C 0.67028(19) 0.3343(2) 0.7071(2) 0.0420(10) Uani 1 1 d . . . . .
C8 C 0.60261(19) 0.2968(2) 0.7006(3) 0.0446(11) Uani 1 1 d . . . . .
C9 C 0.7055(2) 0.3552(2) 0.6428(2) 0.0507(12) Uani 1 1 d . . . . .
H9 H 0.687132 0.346241 0.595096 0.061 Uiso 1 1 calc R U . . .
C10 C 0.94918(18) 0.6021(2) 0.6266(2) 0.0323(9) Uani 1 1 d . . . . .
C11 C 1.05510(18) 0.6117(2) 0.6181(2) 0.0324(9) Uani 1 1 d . . . . .
C12 C 0.8777(2) 0.6105(3) 0.6516(3) 0.0626(15) Uani 1 1 d . . . . .
H12A H 0.857643 0.652181 0.626136 0.094 Uiso 1 1 calc R U . . .
H12B H 0.876484 0.618625 0.705458 0.094 Uiso 1 1 calc R U . . .
H12C H 0.852950 0.566218 0.639488 0.094 Uiso 1 1 calc R U . . .
C13 C 1.1267(2) 0.6326(3) 0.6319(3) 0.0633(15) Uani 1 1 d . . . . .
H13A H 1.152234 0.626624 0.585961 0.095 Uiso 1 1 calc R U . . .
H13B H 1.145387 0.601153 0.670676 0.095 Uiso 1 1 calc R U . . .
H13C H 1.128924 0.683445 0.648109 0.095 Uiso 1 1 calc R U . . .
O6 O 0.6994(6) 0.3153(8) 0.4180(8) 0.224(7) Uani 0.5 1 d . . P . .
O5 O 0.000000 0.387(2) 0.750000 0.45(2) Uani 1 2 d S T P . .


_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 O3 1.931(3) 6_667 ?
Zn1 O3 1.931(3) 8_765 ?
Zn1 N3 2.037(4) . ?
Zn1 N3 2.037(4) 3_756 ?
Zn2 O1 1.915(3) . ?
Zn2 N5 1.970(4) 7_565 ?
Zn2 N2 1.985(3) 5_766 ?
Zn2 N1 2.009(3) . ?
N1 C10 1.313(5) . ?
N1 N2 1.371(4) . ?
N2 C11 1.313(5) . ?
N3 C11 1.337(4) . ?
N3 C10 1.343(4) . ?
N4 C5 1.314(5) . ?
N4 N5 1.327(5) . ?
N5 N6 1.301(6) . ?
N6 N7 1.345(6) . ?
N7 C5 1.299(6) . ?
O1 C1 1.271(5) . ?
O2 C1 1.215(6) . ?
O3 C8 1.249(5) . ?
O4 C8 1.235(5) . ?
C1 C2 1.491(6) . ?
C2 C3 1.358(6) . ?
C2 C9 1.387(5) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.386(6) . ?
C4 C5 1.454(6) . ?
C6 C7 1.372(6) . ?
C6 H6 0.9300 . ?
C7 C9 1.381(5) . ?
C7 C8 1.502(5) . ?
C9 H9 0.9300 . ?
C10 C12 1.487(5) . ?
C11 C13 1.485(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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
O3 Zn1 O3 114.0(2) 6_667 8_765 ?
O3 Zn1 N3 104.69(12) 6_667 . ?
O3 Zn1 N3 114.47(12) 8_765 . ?
O3 Zn1 N3 114.47(12) 6_667 3_756 ?
O3 Zn1 N3 104.70(12) 8_765 3_756 ?
N3 Zn1 N3 104.3(2) . 3_756 ?
O1 Zn2 N5 112.82(16) . 7_565 ?
O1 Zn2 N2 118.40(15) . 5_766 ?
N5 Zn2 N2 108.45(15) 7_565 5_766 ?
O1 Zn2 N1 98.51(14) . . ?
N5 Zn2 N1 108.36(17) 7_565 . ?
N2 Zn2 N1 109.54(15) 5_766 . ?
C10 N1 N2 106.1(3) . . ?
C10 N1 Zn2 127.2(2) . . ?
N2 N1 Zn2 126.6(2) . . ?
C11 N2 N1 106.3(3) . . ?
C11 N2 Zn2 129.5(3) . 5_766 ?
N1 N2 Zn2 123.9(2) . 5_766 ?
C11 N3 C10 103.5(3) . . ?
C11 N3 Zn1 130.0(2) . . ?
C10 N3 Zn1 126.5(2) . . ?
C5 N4 N5 105.1(3) . . ?
N6 N5 N4 110.3(4) . . ?
N6 N5 Zn2 122.0(3) . 7_566 ?
N4 N5 Zn2 126.9(3) . 7_566 ?
N5 N6 N7 106.8(4) . . ?
C5 N7 N6 106.8(4) . . ?
C1 O1 Zn2 122.1(3) . . ?
C8 O3 Zn1 118.2(3) . 6_557 ?
O2 C1 O1 122.5(4) . . ?
O2 C1 C2 121.1(4) . . ?
O1 C1 C2 116.4(4) . . ?
C3 C2 C9 119.4(4) . . ?
C3 C2 C1 121.5(4) . . ?
C9 C2 C1 119.0(4) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C6 C4 C3 118.6(4) . . ?
C6 C4 C5 120.1(4) . . ?
C3 C4 C5 121.3(4) . . ?
N7 C5 N4 110.9(4) . . ?
N7 C5 C4 124.7(4) . . ?
N4 C5 C4 124.3(4) . . ?
C7 C6 C4 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
C4 C6 H6 119.6 . . ?
C6 C7 C9 119.5(4) . . ?
C6 C7 C8 120.0(4) . . ?
C9 C7 C8 120.6(4) . . ?
O4 C8 O3 124.5(4) . . ?
O4 C8 C7 119.0(4) . . ?
O3 C8 C7 116.5(4) . . ?
C7 C9 C2 120.4(4) . . ?
C7 C9 H9 119.8 . . ?
C2 C9 H9 119.8 . . ?
N1 C10 N3 112.0(3) . . ?
N1 C10 C12 123.1(3) . . ?
N3 C10 C12 124.9(3) . . ?
N2 C11 N3 112.0(3) . . ?
N2 C11 C13 123.2(3) . . ?
N3 C11 C13 124.8(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         1.145
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.092

# start Validation Reply Form
_vrf_PLAT602_MAC-20              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: For MAC-20 is a 3D Metal-Organic Framework with 1D channel, it 
is reasonable to have large solvent accessible void.
;
_vrf_PLAT043_MAC-20              
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      78.05 Check 
RESPONSE: The thermogravimetric analysis data of MAC-20 shows that there are 
four water molecules as the guest molecule in the channel of MAC-20, which causes 
the Mol. Weight Difference between the calculated weight and reported weight.
;

# end Validation Reply Form


# SQUEEZE RESULTS (Version = 220119)
# 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 0.000 0.000 -0.011 1598 339 ' '
2 0.500 0.500 0.053 1598 339 ' '
3 0.437 0.000 0.238 7 0 ' '
4 0.062 0.500 0.238 7 0 ' '
5 0.562 0.000 0.262 7 0 ' '
6 0.937 0.500 0.262 7 0 ' '
7 0.437 0.000 0.738 7 0 ' '
8 0.062 0.500 0.738 7 0 ' '
9 0.562 0.000 0.762 7 0 ' '
10 0.937 0.500 0.762 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


