# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_MOF-150
_database_code_depnum_ccdc_archive 'CCDC 2102603'
loop_
_audit_author_name
_audit_author_address
'Yue-Biao Zhang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_audit_creation_date             2021-08-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelxl_version_number           2013-2
_chemical_name_common            MOF-150
_chemical_name_systematic        MOF-150
_chemical_formula_moiety         'C42 H24 N2 O13 Zn4'
_chemical_formula_sum            'C42 H24 N2 O13 Zn4'
_chemical_formula_weight         1026.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0052 0.0023 '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 0.0094 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0162 0.0086 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1738 1.9091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           206
_space_group_name_H-M_alt        'I a -3'
_space_group_name_Hall           '-I 2b 2c 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z, x, y+1/2'
'z, x+1/2, -y'
'z+1/2, -x, y'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z, x'
'-y, z, x+1/2'
'y, z+1/2, -x'

_cell_length_a                   22.329(3)
_cell_length_b                   22.329(3)
_cell_length_c                   22.329(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11133(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1497
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.530
_cell_measurement_theta_min      2.598
_shelx_estimated_absorpt_T_max   0.693
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    2.633
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.883
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            ?
_diffrn_reflns_point_group_measured_fraction_full 0.883
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        29.729
_diffrn_reflns_theta_max         28.530
_diffrn_reflns_theta_min         2.598
_diffrn_ambient_temperature      298
_diffrn_detector                 'marXperts MX300 CCD diffractometer'
_diffrn_detector_area_resol_mean '8192 x 8192 pixels'
_diffrn_detector_type            Synchrotron
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'marXperts MX300 CCD Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.8265
_diffrn_source                   'SSRF BL-17B'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1236
_reflns_number_total             1489
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.023
_refine_diff_density_min         -3.000
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1489
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.1611
_refine_ls_R_factor_gt           0.1523
_refine_ls_restrained_S_all      2.219
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.2000P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4577
_refine_ls_wR_factor_ref         0.4659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O2B-C1 \\sim O2A-C1 \\sim O3B-C1 \\sim O3A-C1
 with sigma of 0.02
 Zn2-O3A \\sim Zn2_$1-O2B \\sim Zn2_$2-O3B \\sim Zn1-O2A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O2A) \\sim Ueq, Uanis(O2B) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(O3B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn2) = Uanis(Zn1)
Uanis(O3B) = Uanis(O3A) = Uanis(O2A) = Uanis(O2B)
4. Rigid body (RIGU) restrains
 N1, O2B, C2, C7, C6, C5, C4, C3, O3B, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Zn2(0.5) Zn1(0.16667) O2B(0.66667) O3B(0.33333) O2A(0.33333)
 O3A(0.66667)
6.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3)
6.b Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn2 Zn 0.32472(8) 0.76503(8) 0.79068(9) 0.0681(11) Uani 0.5 1 d D . P . .
Zn1 Zn 0.29800(9) 0.79800(9) 0.70200(9) 0.0681(11) Uani 0.5 3 d DS T P . .
O1 O 0.2500 0.7500 0.7500 0.060(3) Uani 1 6 d S T P . .
N1 N 0.6078(5) 0.6078(5) 0.6078(5) 0.096(4) Uani 1 3 d S TU P . .
O2B O 0.3482(3) 0.7108(4) 0.6621(4) 0.0744(17) Uani 0.6667 1 d D U P A 1
C2 C 0.44841(19) 0.6827(3) 0.6737(2) 0.069(2) Uani 1 1 d G U . . .
C7 C 0.4928(2) 0.6644(3) 0.71336(15) 0.082(3) Uani 1 1 d G U . . .
H7 H 0.4868 0.6682 0.7544 0.098 Uiso 1 1 calc R U . . .
C6 C 0.5460(2) 0.6405(3) 0.6917(2) 0.083(3) Uani 1 1 d G U . . .
H6 H 0.5757 0.6283 0.7182 0.099 Uiso 1 1 calc R U . . .
C5 C 0.5548(2) 0.6349(3) 0.6303(2) 0.079(2) Uani 1 1 d G U . . .
C4 C 0.5105(3) 0.6532(3) 0.59064(16) 0.098(3) Uani 1 1 d G U . . .
H4 H 0.5164 0.6494 0.5496 0.117 Uiso 1 1 calc R U . . .
C3 C 0.4573(2) 0.6771(3) 0.61235(18) 0.091(3) Uani 1 1 d G U . . .
H3 H 0.4276 0.6894 0.5858 0.109 Uiso 1 1 calc R U . . .
O3B O 0.3748(6) 0.6832(8) 0.7486(7) 0.0744(17) Uani 0.3333 1 d D U P A 2
C1 C 0.3912(4) 0.7078(4) 0.6980(3) 0.076(2) Uani 1 1 d D U . . .
O2A O 0.3625(7) 0.7491(8) 0.6700(7) 0.0744(17) Uani 0.3333 1 d D U P A 2
O3A O 0.3885(4) 0.7199(4) 0.7545(4) 0.0744(17) Uani 0.6667 1 d D U P A 1


_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
Zn2 Zn2 3.157(4) 11_466 ?
Zn2 Zn2 2.219(3) 47_655 ?
Zn2 Zn2 2.219(3) 44_465 ?
Zn2 Zn1 2.195(3) . ?
Zn2 Zn1 3.085(4) 37_566 ?
Zn2 O1 1.929(2) . ?
Zn2 O2B 1.880(8) 8_656 ?
Zn2 O3B 1.922(13) 47_655 ?
Zn2 O3B 2.339(18) . ?
Zn2 O2A 2.354(19) 8_656 ?
Zn2 O3A 1.922(7) . ?
Zn2 O3A 2.412(10) 47_655 ?
Zn1 Zn2 3.085(4) 37_566 ?
Zn1 Zn2 3.085(4) 44_465 ?
Zn1 Zn2 2.195(3) 11_466 ?
Zn1 Zn2 2.195(3) 8_656 ?
Zn1 O1 1.856(4) . ?
Zn1 O2B 2.416(9) . ?
Zn1 O2B 2.416(9) 8_656 ?
Zn1 O2B 2.416(9) 11_466 ?
Zn1 O2A 1.944(12) . ?
Zn1 O2A 1.944(12) 11_466 ?
Zn1 O2A 1.944(12) 8_656 ?
O1 Zn2 1.929(2) 11_466 ?
O1 Zn2 1.929(2) 47_655 ?
O1 Zn2 1.929(2) 8_656 ?
O1 Zn2 1.929(2) 37_566 ?
O1 Zn2 1.929(2) 44_465 ?
O1 Zn1 1.856(4) 37_566 ?
N1 C5 1.420(5) 9 ?
N1 C5 1.420(4) 5 ?
N1 C5 1.420(3) . ?
O2B Zn2 1.880(8) 11_466 ?
O2B C1 1.252(10) . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C2 C1 1.497(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
O3B Zn2 1.922(13) 44_465 ?
O3B C1 1.308(13) . ?
C1 O2A 1.284(13) . ?
C1 O3A 1.292(10) . ?
O2A Zn2 2.354(19) 11_466 ?
O3A Zn2 2.412(10) 44_465 ?

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
Zn2 Zn2 Zn2 90.70(13) 44_465 47_655 ?
Zn2 Zn2 Zn2 90.001(1) 47_655 11_466 ?
Zn2 Zn2 Zn2 44.65(6) 44_465 11_466 ?
Zn2 Zn2 Zn1 45.35(6) 47_655 37_566 ?
Zn2 Zn2 Zn1 45.35(6) 44_465 37_566 ?
Zn2 Zn2 O3B 49.8(4) 44_465 . ?
Zn2 Zn2 O3B 140.5(4) 47_655 . ?
Zn2 Zn2 O2A 86.3(4) 47_655 8_656 ?
Zn2 Zn2 O2A 139.0(4) 44_465 8_656 ?
Zn2 Zn2 O3A 48.8(2) 47_655 47_655 ?
Zn2 Zn2 O3A 90.2(2) 44_465 47_655 ?
Zn1 Zn2 Zn2 88.68(7) . 44_465 ?
Zn1 Zn2 Zn2 88.68(7) . 47_655 ?
Zn1 Zn2 Zn2 44.03(6) . 11_466 ?
Zn1 Zn2 Zn2 59.23(4) 37_566 11_466 ?
Zn1 Zn2 Zn1 87.67(13) . 37_566 ?
Zn1 Zn2 O3B 91.7(4) . . ?
Zn1 Zn2 O2A 50.5(4) . 8_656 ?
Zn1 Zn2 O3A 137.5(2) . 47_655 ?
O1 Zn2 Zn2 54.90(3) . 44_465 ?
O1 Zn2 Zn2 35.10(3) . 11_466 ?
O1 Zn2 Zn2 54.90(3) . 47_655 ?
O1 Zn2 Zn1 34.64(5) . 37_566 ?
O1 Zn2 Zn1 53.02(9) . . ?
O1 Zn2 O3B 95.1(4) . . ?
O1 Zn2 O2A 91.5(4) . 8_656 ?
O1 Zn2 O3A 93.0(2) . 47_655 ?
O2B Zn2 Zn2 83.8(3) 8_656 47_655 ?
O2B Zn2 Zn2 160.2(3) 8_656 44_465 ?
O2B Zn2 Zn2 116.1(3) 8_656 11_466 ?
O2B Zn2 Zn1 72.2(3) 8_656 . ?
O2B Zn2 Zn1 126.2(3) 8_656 37_566 ?
O2B Zn2 O1 107.4(3) 8_656 . ?
O2B Zn2 O3A 113.2(4) 8_656 . ?
O2B Zn2 O3A 100.2(4) 8_656 47_655 ?
O3B Zn2 Zn2 68.3(6) 47_655 47_655 ?
O3B Zn2 Zn2 92.8(4) 47_655 44_465 ?
O3B Zn2 Zn2 133.1(4) 47_655 11_466 ?
O3B Zn2 Zn2 64.3(4) . 11_466 ?
O3B Zn2 Zn1 95.2(4) . 37_566 ?
O3B Zn2 Zn1 77.2(5) 47_655 37_566 ?
O3B Zn2 Zn1 157.0(6) 47_655 . ?
O3B Zn2 O1 110.3(5) 47_655 . ?
O3B Zn2 O3B 106.7(5) 47_655 . ?
O3B Zn2 O2A 123.1(4) . 8_656 ?
O3B Zn2 O2A 123.3(6) 47_655 8_656 ?
O2A Zn2 Zn2 94.5(4) 8_656 11_466 ?
O2A Zn2 Zn1 119.1(4) 8_656 37_566 ?
O3A Zn2 Zn2 70.8(3) . 44_465 ?
O3A Zn2 Zn2 161.5(3) . 47_655 ?
O3A Zn2 Zn2 121.7(2) 47_655 11_466 ?
O3A Zn2 Zn2 76.3(3) . 11_466 ?
O3A Zn2 Zn1 62.6(2) 47_655 37_566 ?
O3A Zn2 Zn1 89.9(3) . . ?
O3A Zn2 Zn1 116.2(3) . 37_566 ?
O3A Zn2 O1 110.6(3) . . ?
O3A Zn2 O3A 129.5(3) . 47_655 ?
Zn2 Zn1 Zn2 61.55(9) 44_465 37_566 ?
Zn2 Zn1 Zn2 45.97(6) 11_466 44_465 ?
Zn2 Zn1 Zn2 45.97(6) 11_466 37_566 ?
Zn2 Zn1 Zn2 92.33(13) 8_656 44_465 ?
Zn2 Zn1 Zn2 91.94(12) 11_466 . ?
Zn2 Zn1 Zn2 91.94(12) 11_466 8_656 ?
Zn2 Zn1 Zn2 45.97(6) . 44_465 ?
Zn2 Zn1 Zn2 91.94(12) . 8_656 ?
Zn2 Zn1 Zn2 45.97(6) 8_656 37_566 ?
Zn2 Zn1 Zn2 92.33(13) . 37_566 ?
Zn2 Zn1 O2B 86.3(2) . . ?
Zn2 Zn1 O2B 47.8(2) 11_466 . ?
Zn2 Zn1 O2B 47.8(2) 8_656 11_466 ?
Zn2 Zn1 O2B 47.8(2) . 8_656 ?
Zn2 Zn1 O2B 86.3(2) 8_656 8_656 ?
Zn2 Zn1 O2B 86.3(2) 11_466 11_466 ?
Zn2 Zn1 O2B 139.6(2) 11_466 8_656 ?
Zn2 Zn1 O2B 139.6(2) . 11_466 ?
Zn2 Zn1 O2B 139.6(2) 8_656 . ?
O1 Zn1 Zn2 56.12(9) . 11_466 ?
O1 Zn1 Zn2 36.21(5) . 37_566 ?
O1 Zn1 Zn2 56.12(9) . 8_656 ?
O1 Zn1 Zn2 56.12(9) . . ?
O1 Zn1 Zn2 36.21(5) . 44_465 ?
O1 Zn1 O2B 90.9(2) . . ?
O1 Zn1 O2B 90.9(2) . 11_466 ?
O1 Zn1 O2B 90.9(2) . 8_656 ?
O1 Zn1 O2A 108.4(6) . 8_656 ?
O1 Zn1 O2A 108.4(6) . 11_466 ?
O1 Zn1 O2A 108.4(6) . . ?
O2B Zn1 Zn2 93.7(2) 8_656 44_465 ?
O2B Zn1 Zn2 93.7(2) . 37_566 ?
O2B Zn1 Zn2 58.5(2) 11_466 37_566 ?
O2B Zn1 Zn2 119.8(2) 11_466 44_465 ?
O2B Zn1 Zn2 119.8(2) 8_656 37_566 ?
O2B Zn1 Zn2 58.5(2) . 44_465 ?
O2B Zn1 O2B 119.977(12) 8_656 11_466 ?
O2B Zn1 O2B 119.976(12) 11_466 . ?
O2B Zn1 O2B 119.977(12) 8_656 . ?
O2A Zn1 Zn2 69.0(6) 8_656 . ?
O2A Zn1 Zn2 114.9(6) . 37_566 ?
O2A Zn1 Zn2 69.0(6) 11_466 8_656 ?
O2A Zn1 Zn2 160.8(7) 11_466 . ?
O2A Zn1 Zn2 86.7(4) 8_656 8_656 ?
O2A Zn1 Zn2 86.7(4) . . ?
O2A Zn1 Zn2 73.0(5) 11_466 37_566 ?
O2A Zn1 Zn2 160.8(6) 8_656 11_466 ?
O2A Zn1 Zn2 69.0(6) . 11_466 ?
O2A Zn1 Zn2 86.7(4) 11_466 11_466 ?
O2A Zn1 Zn2 73.0(5) . 44_465 ?
O2A Zn1 Zn2 114.9(6) 8_656 44_465 ?
O2A Zn1 Zn2 160.8(7) . 8_656 ?
O2A Zn1 Zn2 129.4(4) 8_656 37_566 ?
O2A Zn1 Zn2 129.4(4) 11_466 44_465 ?
O2A Zn1 O2A 110.5(5) 11_466 . ?
O2A Zn1 O2A 110.5(5) 8_656 . ?
O2A Zn1 O2A 110.5(5) 8_656 11_466 ?
Zn2 O1 Zn2 109.80(6) . 8_656 ?
Zn2 O1 Zn2 109.80(6) 44_465 47_655 ?
Zn2 O1 Zn2 109.80(6) . 11_466 ?
Zn2 O1 Zn2 70.20(6) 47_655 8_656 ?
Zn2 O1 Zn2 70.20(6) . 44_465 ?
Zn2 O1 Zn2 180.00(10) 11_466 47_655 ?
Zn2 O1 Zn2 180.0 44_465 8_656 ?
Zn2 O1 Zn2 109.80(6) 37_566 47_655 ?
Zn2 O1 Zn2 180.0 . 37_566 ?
Zn2 O1 Zn2 109.80(6) 11_466 8_656 ?
Zn2 O1 Zn2 70.20(6) 11_466 37_566 ?
Zn2 O1 Zn2 70.20(6) 37_566 8_656 ?
Zn2 O1 Zn2 70.20(6) 11_466 44_465 ?
Zn2 O1 Zn2 70.20(6) . 47_655 ?
Zn2 O1 Zn2 109.80(6) 44_465 37_566 ?
Zn1 O1 Zn2 70.86(6) 37_566 47_655 ?
Zn1 O1 Zn2 109.14(6) . 37_566 ?
Zn1 O1 Zn2 70.86(6) . 11_466 ?
Zn1 O1 Zn2 109.14(6) . 47_655 ?
Zn1 O1 Zn2 109.14(6) 37_566 11_466 ?
Zn1 O1 Zn2 70.86(6) 37_566 44_465 ?
Zn1 O1 Zn2 70.86(6) 37_566 37_566 ?
Zn1 O1 Zn2 109.14(6) . 44_465 ?
Zn1 O1 Zn2 70.86(6) . . ?
Zn1 O1 Zn2 109.14(6) 37_566 8_656 ?
Zn1 O1 Zn2 70.86(6) . 8_656 ?
Zn1 O1 Zn2 109.14(6) 37_566 . ?
Zn1 O1 Zn1 180.00(10) 37_566 . ?
C5 N1 C5 119.9(3) . 5 ?
C5 N1 C5 119.90(10) 9 5 ?
C5 N1 C5 119.9(3) . 9 ?
Zn2 O2B Zn1 59.9(3) 11_466 . ?
C1 O2B Zn2 131.0(7) . 11_466 ?
C1 O2B Zn1 99.4(7) . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1 119.2(4) . . ?
C3 C2 C1 120.8(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 N1 120.3(6) . . ?
C6 C5 C4 120.0 . . ?
C4 C5 N1 119.6(6) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
Zn2 O3B Zn2 61.8(4) 44_465 . ?
C1 O3B Zn2 98.8(10) . . ?
C1 O3B Zn2 118.4(10) . 44_465 ?
O2B C1 C2 116.3(7) . . ?
O2B C1 O3A 125.3(9) . . ?
O3B C1 C2 113.2(8) . . ?
O2A C1 C2 121.2(8) . . ?
O2A C1 O3B 125.6(11) . . ?
O3A C1 C2 118.1(7) . . ?
Zn1 O2A Zn2 60.5(5) . 11_466 ?
C1 O2A Zn2 99.6(11) . 11_466 ?
C1 O2A Zn1 126.4(10) . . ?
Zn2 O3A Zn2 60.3(2) . 44_465 ?
C1 O3A Zn2 92.9(6) . 44_465 ?
C1 O3A Zn2 123.7(6) . . ?

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
Zn2 Zn1 O1 Zn2 120.0 11_466 . . . ?
Zn2 Zn1 O1 Zn2 59.999(0) . . . 47_655 ?
Zn2 Zn1 O1 Zn2 179.999(1) . . . 37_566 ?
Zn2 Zn1 O1 Zn2 -119.999(0) 8_656 . . . ?
Zn2 Zn1 O1 Zn2 -120.001(0) 11_466 . . 8_656 ?
Zn2 Zn1 O1 Zn2 60.000(0) 44_465 . . . ?
Zn2 Zn1 O1 Zn2 -120.001(2) 44_465 . . 37_566 ?
Zn2 Zn1 O1 Zn2 180.001(1) 37_566 . . . ?
Zn2 Zn1 O1 Zn2 119.999(1) 44_465 . . 47_655 ?
Zn2 Zn1 O1 Zn2 -120.000(0) . . . 11_466 ?
Zn2 Zn1 O1 Zn2 179.999(1) 44_465 . . 8_656 ?
Zn2 Zn1 O1 Zn2 120.001(0) 8_656 . . 11_466 ?
Zn2 Zn1 O1 Zn2 60.000(1) 8_656 . . 37_566 ?
Zn2 Zn1 O1 Zn2 -60.000(1) 44_465 . . 11_466 ?
Zn2 Zn1 O1 Zn2 179.999(0) 11_466 . . 47_655 ?
Zn2 Zn1 O1 Zn2 60.001(1) 37_566 . . 11_466 ?
Zn2 Zn1 O1 Zn2 -60.000(0) 8_656 . . 47_655 ?
Zn2 Zn1 O1 Zn2 60.000(0) 11_466 . . 44_465 ?
Zn2 Zn1 O1 Zn2 -120.000(1) 37_566 . . 47_655 ?
Zn2 Zn1 O1 Zn2 -60.000(1) . . . 44_465 ?
Zn2 Zn1 O1 Zn2 119.999(0) . . . 8_656 ?
Zn2 Zn1 O1 Zn2 180.001(1) 8_656 . . 44_465 ?
Zn2 Zn1 O1 Zn2 -60.000(1) 37_566 . . 8_656 ?
Zn2 Zn1 O1 Zn2 -60.001(0) 11_466 . . 37_566 ?
Zn2 Zn1 O1 Zn2 120.001(2) 37_566 . . 44_465 ?
Zn2 O2B C1 C2 152.9(7) 11_466 . . . ?
Zn2 O2B C1 O3B 21.4(16) 11_466 . . . ?
Zn2 O2B C1 O2A -98.7(14) 11_466 . . . ?
Zn2 O2B C1 O3A -21.2(17) 11_466 . . . ?
Zn2 O3B C1 O2B -14.4(17) 44_465 . . . ?
Zn2 O3B C1 O2B -77.0(11) . . . . ?
Zn2 O3B C1 C2 -147.5(9) 44_465 . . . ?
Zn2 O3B C1 C2 149.9(6) . . . . ?
Zn2 O3B C1 O2A -30.5(18) . . . . ?
Zn2 O3B C1 O2A 32(2) 44_465 . . . ?
Zn2 O3B C1 O3A 43.2(9) . . . . ?
Zn2 O3B C1 O3A 105.9(17) 44_465 . . . ?
Zn1 O2B C1 C2 -149.0(6) . . . . ?
Zn1 O2B C1 O3B 79.4(11) . . . . ?
Zn1 O2B C1 O2A -40.6(10) . . . . ?
Zn1 O2B C1 O3A 36.8(11) . . . . ?
N1 C5 C4 C3 176.9(8) . . . . ?
O2B Zn1 O1 Zn2 84.99(19) . . . . ?
O2B Zn1 O1 Zn2 -95.01(19) 8_656 . . 44_465 ?
O2B Zn1 O1 Zn2 -35.01(19) 11_466 . . 8_656 ?
O2B Zn1 O1 Zn2 24.99(19) 11_466 . . 37_566 ?
O2B Zn1 O1 Zn2 -35.01(19) 8_656 . . . ?
O2B Zn1 O1 Zn2 24.99(19) 8_656 . . 47_655 ?
O2B Zn1 O1 Zn2 -35.01(19) . . . 11_466 ?
O2B Zn1 O1 Zn2 144.99(19) . . . 47_655 ?
O2B Zn1 O1 Zn2 -95.01(19) . . . 37_566 ?
O2B Zn1 O1 Zn2 -155.01(19) 8_656 . . 11_466 ?
O2B Zn1 O1 Zn2 -155.01(19) 11_466 . . . ?
O2B Zn1 O1 Zn2 144.99(19) 11_466 . . 44_465 ?
O2B Zn1 O1 Zn2 84.99(19) 11_466 . . 11_466 ?
O2B Zn1 O1 Zn2 144.99(19) 8_656 . . 37_566 ?
O2B Zn1 O1 Zn2 84.99(19) 8_656 . . 8_656 ?
O2B Zn1 O1 Zn2 24.99(19) . . . 44_465 ?
O2B Zn1 O1 Zn2 -155.01(19) . . . 8_656 ?
O2B Zn1 O1 Zn2 -95.01(19) 11_466 . . 47_655 ?
O2B C1 O2A Zn2 37.2(9) . . . 11_466 ?
O2B C1 O2A Zn1 97.5(19) . . . . ?
O2B C1 O3A Zn2 38.4(11) . . . 44_465 ?
O2B C1 O3A Zn2 -17.4(15) . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C2 C1 O2A Zn2 133.5(8) . . . 11_466 ?
C2 C1 O2A Zn1 -166.2(10) . . . . ?
C2 C1 O3A Zn2 168.5(6) . . . . ?
C2 C1 O3A Zn2 -135.7(7) . . . 44_465 ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1 O2B -164.3(7) . . . . ?
C7 C2 C1 O3B -33.8(13) . . . . ?
C7 C2 C1 O2A 146.6(12) . . . . ?
C7 C2 C1 O3A 10.2(11) . . . . ?
C7 C6 C5 N1 -176.9(8) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 N1 C5 C6 43.2(19) 5 . . . ?
C5 N1 C5 C6 -143.1(11) 9 . . . ?
C5 N1 C5 C4 -133.8(11) 5 . . . ?
C5 N1 C5 C4 40.0(19) 9 . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C1 O2B 15.0(11) . . . . ?
C3 C2 C1 O3B 145.6(10) . . . . ?
C3 C2 C1 O2A -34.0(15) . . . . ?
C3 C2 C1 O3A -170.4(7) . . . . ?
O3B C1 O2A Zn2 -46.1(17) . . . 11_466 ?
O3B C1 O2A Zn1 14(3) . . . . ?
O3B C1 O3A Zn2 -98.3(14) . . . . ?
O3B C1 O3A Zn2 -42.4(10) . . . 44_465 ?
C1 C2 C7 C6 179.4(7) . . . . ?
C1 C2 C3 C4 -179.4(7) . . . . ?
O2A Zn1 O1 Zn2 132.7(6) 8_656 . . 37_566 ?
O2A Zn1 O1 Zn2 72.7(6) 8_656 . . 8_656 ?
O2A Zn1 O1 Zn2 -107.3(6) . . . 37_566 ?
O2A Zn1 O1 Zn2 132.7(6) . . . 47_655 ?
O2A Zn1 O1 Zn2 -167.3(6) 11_466 . . . ?
O2A Zn1 O1 Zn2 12.7(6) 11_466 . . 37_566 ?
O2A Zn1 O1 Zn2 -107.3(6) 11_466 . . 47_655 ?
O2A Zn1 O1 Zn2 -47.3(6) 8_656 . . . ?
O2A Zn1 O1 Zn2 72.7(6) 11_466 . . 11_466 ?
O2A Zn1 O1 Zn2 -167.3(6) . . . 8_656 ?
O2A Zn1 O1 Zn2 -47.3(6) . . . 11_466 ?
O2A Zn1 O1 Zn2 -47.3(6) 11_466 . . 8_656 ?
O2A Zn1 O1 Zn2 12.7(6) 8_656 . . 47_655 ?
O2A Zn1 O1 Zn2 -107.3(6) 8_656 . . 44_465 ?
O2A Zn1 O1 Zn2 -167.3(6) 8_656 . . 11_466 ?
O2A Zn1 O1 Zn2 72.7(6) . . . . ?
O2A Zn1 O1 Zn2 12.7(6) . . . 44_465 ?
O2A Zn1 O1 Zn2 132.7(6) 11_466 . . 44_465 ?
O2A C1 O3A Zn2 26.8(15) . . . . ?
O2A C1 O3A Zn2 82.6(11) . . . 44_465 ?
O3A C1 O2A Zn2 -86.1(10) . . . 11_466 ?
O3A C1 O2A Zn1 -26(2) . . . . ?

_olex2_submission_original_sample_id MOF-150
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT084_MOF-150             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.47 Report
RESPONSE: Due to the low-resultion of diffraction from the very porous crystal.
;
_vrf_PLAT308_MOF-150             
;
PROBLEM: Single Bonded Metal Atom in Structure  (Unusual)        Zn1 Check 
RESPONSE: Due to the disordered of the O atom coordinated to the metal
;
_vrf_PLAT880_MOF-150             
;
PROBLEM: No datum for _diffrn_reflns_number supplied ....     Please Do !  
RESPONSE: Due to the data was merged.
;
_vrf_PLAT881_MOF-150             
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do !  
RESPONSE: Due to the data was merged.
;
_vrf_PLAT973_MOF-150             
;
PROBLEM: Check Calcd Positive Resid. Density on       Zn2       2.11 eA-3  
RESPONSE: Due to the disordered of the O atom coordinated to the metal
;
_vrf_PLAT974_MOF-150             
;
PROBLEM: Check Calcd Negative Resid. Density on       Zn1      -4.30 eA-3  
RESPONSE: Due to the disordered of the O atom coordinated to the metal
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       Porous
####################################################################### 
# 
# 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_ST-150
_database_code_depnum_ccdc_archive 'CCDC 2102604'
loop_
_audit_author_name
_audit_author_address
'Yue-Biao Zhang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-09-06 downloaded from the CCDC.
;
_audit_creation_date             2020-08-24
_audit_creation_method           'Materials Studio'
_symmetry_space_group_name_H-M   P213
_symmetry_Int_Tables_number      198
_symmetry_cell_setting           cubic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
-x,y+1/2,-z+1/2
x+1/2,-y+1/2,-z
z,x,y
z+1/2,-x+1/2,-y
-z+1/2,-x,y+1/2
-z,x+1/2,-y+1/2
y,z,x
-y,z+1/2,-x+1/2
y+1/2,-z+1/2,-x
-y+1/2,-z,x+1/2
_cell_length_a                   22.4945
_cell_length_b                   22.4945
_cell_length_c                   22.4945
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
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
Zn2 Zn 0.77655 0.33220 0.74866 0.00000 Uiso 1.00
O2 O 0.84810 0.33540 0.70200 0.00000 Uiso 1.00
O3 O 0.87280 0.24280 0.67620 0.00000 Uiso 1.00
C1 C 0.88340 0.29740 0.68100 0.00000 Uiso 1.00
C2 C 0.94060 0.32180 0.65960 0.00000 Uiso 1.00
C3 C 0.98600 0.28690 0.63910 0.00000 Uiso 1.00
H1 H 0.98070 0.24570 0.63690 0.00000 Uiso 1.00
C4 C 0.03870 0.31090 0.62180 0.00000 Uiso 1.00
H2 H 0.06970 0.28600 0.60990 0.00000 Uiso 1.00
C5 C 0.04720 0.37280 0.62180 0.00000 Uiso 1.00
C6 C 0.00110 0.40850 0.64120 0.00000 Uiso 1.00
H3 H 0.00580 0.44970 0.64110 0.00000 Uiso 1.00
C7 C 0.94876 0.38423 0.66038 0.00000 Uiso 1.00
H4 H 0.91830 0.40890 0.67410 0.00000 Uiso 1.00
O4 O 0.79728 0.36108 0.82781 0.00000 Uiso 1.00
O5 O 0.79474 0.27857 0.88155 0.00000 Uiso 1.00
C8 C 0.80982 0.33146 0.87308 0.00000 Uiso 1.00
C9 C 0.84510 0.35971 0.91984 0.00000 Uiso 1.00
C10 C 0.85643 0.42226 0.91979 0.00000 Uiso 1.00
H5 H 0.84220 0.44580 0.88860 0.00000 Uiso 1.00
C11 C 0.88800 0.44800 0.96510 0.00000 Uiso 1.00
H6 H 0.89440 0.48900 0.96500 0.00000 Uiso 1.00
C12 C 0.91020 0.41470 0.01020 0.00000 Uiso 1.00
C13 C 0.89960 0.35310 0.01190 0.00000 Uiso 1.00
H7 H 0.91370 0.33020 0.04360 0.00000 Uiso 1.00
C14 C 0.86830 0.32710 0.96660 0.00000 Uiso 1.00
H8 H 0.86240 0.28600 0.96730 0.00000 Uiso 1.00
O1 O 0.75023 0.24977 0.74977 0.00000 Uiso 1.00
Zn1 Zn 0.80046 0.19954 0.69954 0.00000 Uiso 1.00
N1 N 0.10120 0.39880 0.60120 0.00000 Uiso 1.00
N2 N 0.94253 0.44253 0.05747 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Zn2 O2 1.923 . S
Zn2 O4 1.952 . S
Zn2 O1 1.947 . S
Zn2 O5 1.929 10_646 S
O2 C1 1.259 . A
O3 C1 1.256 . A
O3 Zn1 1.967 . S
C1 C2 1.479 . S
C2 C3 1.368 . A
C2 C7 1.416 . A
C3 H1 0.936 . S
C3 C4 1.359 1_655 S
C4 H2 0.934 . S
C4 C5 1.405 . A
C4 C3 1.359 1_455 S
C5 C6 1.382 . A
C5 N1 1.426 . S
C6 H3 0.933 . S
C6 C7 1.368 1_455 A
C7 H4 0.934 . S
C7 C6 1.368 1_655 A
O4 C8 1.249 . A
O5 C8 1.252 . A
O5 Zn2 1.929 7_665 S
C8 C9 1.463 . S
C9 C10 1.430 . A
C9 C14 1.384 . A
C10 H5 0.935 . S
C10 C11 1.371 . A
C11 H6 0.933 . S
C11 C12 1.356 1_556 S
C12 C13 1.407 . A
C12 N2 1.432 . S
C12 C11 1.356 1_554 S
C13 H7 0.935 . S
C13 C14 1.370 1_554 A
C14 H8 0.934 . S
C14 C13 1.370 1_556 A
O1 Zn2 1.947 7_665 S
O1 Zn2 1.947 10_646 S
O1 Zn1 1.957 . S
Zn1 O3 1.967 7_665 S
Zn1 O3 1.967 10_646 S
N1 C5 1.426 6_456 S
N1 C5 1.426 12_565 S
N2 C12 1.432 8_645 S
N2 C12 1.432 11_556 S
_chemical_name_systematic        ST-150
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_description       Block
_diffrn_ambient_temperature      298
_chemical_formula_moiety         'C42 H24 N2 O13 Zn4'
_exptl_crystal_recrystallization_method 'Solvothermal synthesis'
_chemical_properties_physical    Moisture-sensitive
_exptl_crystal_preparation       Porous
