# Electronic Supplementary Material (ESI) for Materials Advances.
# 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_dmd17bd3_sq
_audit_block_doi                 10.5517/ccdc.csd.cc20qdtz
_database_code_depnum_ccdc_archive 'CCDC 1868581'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0SC04691D 2021
loop_
_audit_author_name
_audit_author_address
'Bowen Ding'
;The University of Sydney
Australia
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        csiMOF-6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H14 Cd N4 O8 S [+ solvent]'
_chemical_formula_sum            'C30 H14 Cd N4 O8 S'
_chemical_formula_weight         702.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 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, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -y-1/2, z'

_cell_length_a                   12.8322(3)
_cell_length_b                   19.9878(3)
_cell_length_c                   20.0440(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5141.03(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42676
_cell_measurement_theta_min      4.0470
_cell_measurement_theta_max      75.8240

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    4.069
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.79a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81171
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         7.491
_diffrn_reflns_theta_max         74.490
_diffrn_reflns_theta_full        67.679
_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             5401
_reflns_number_gt                4505
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          
;All atoms were refined anisotropically except for hydrogen atoms and atoms
in the napthalenediimide core, which were disordered over two positions.
 
 Hydrogen atoms were modelled using the riding method.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1498P)²+16.5666P] 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         5401
_refine_ls_number_parameters     191
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.1993
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.938
_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
Cd01 Cd 0.63805(3) 0.53638(2) 0.500000 0.03115(19) Uani 1 2 d S T P . .
S1 S 0.76437(13) 0.78043(7) 0.500000 0.0375(4) Uani 1 2 d S T P . .
O14 O 0.7122(4) 0.42771(19) 0.500000 0.0365(10) Uani 1 2 d S T P . .
O13 O 0.4594(4) 0.56777(18) 0.500000 0.0353(10) Uani 1 2 d S T P . .
O11 O 0.6751(4) 0.6468(2) 0.500000 0.0521(13) Uani 1 2 d S TU P . .
O12 O 0.8191(4) 0.5876(2) 0.500000 0.0539(14) Uani 1 2 d S TU P . .
N101 N 0.6407(3) 0.5337(2) 0.3842(3) 0.0445(11) Uani 1 1 d . . . . .
C16 C 0.8722(5) 0.8989(3) 0.500000 0.0302(12) Uani 1 2 d S T P . .
C11 C 0.7738(6) 0.6421(3) 0.500000 0.0462(17) Uani 1 2 d S T P . .
C12 C 0.8308(5) 0.7063(3) 0.500000 0.0435(16) Uani 1 2 d S T P . .
C102 C 0.5784(5) 0.5726(3) 0.3484(3) 0.0511(13) Uani 1 1 d . . . . .
H102 H 0.531177 0.601202 0.371219 0.061 Uiso 1 1 calc R U . . .
C101 C 0.7080(6) 0.4938(4) 0.3503(3) 0.0683(17) Uani 1 1 d . . . . .
H101 H 0.752198 0.465192 0.375439 0.082 Uiso 1 1 calc R U . . .
C15 C 0.8797(5) 0.8251(3) 0.500000 0.0360(13) Uani 1 2 d S T P . .
C105 C 0.6482(7) 0.5333(3) 0.2475(4) 0.069(2) Uani 1 1 d . . . . .
C14 C 0.9634(6) 0.7844(3) 0.500000 0.0531(19) Uani 1 2 d S TU P . .
H14 H 1.033349 0.799947 0.500000 0.064 Uiso 1 2 calc R U P . .
C103 C 0.7158(7) 0.4922(5) 0.2847(3) 0.080(2) Uani 1 1 d . . . . .
H103 H 0.765458 0.464309 0.263290 0.096 Uiso 1 1 calc R U . . .
C104 C 0.5790(7) 0.5734(3) 0.2799(3) 0.0651(17) Uani 1 1 d . . . . .
H104 H 0.532342 0.601201 0.255736 0.078 Uiso 1 1 calc R U . . .
C13 C 0.9357(7) 0.7169(4) 0.500000 0.058(2) Uani 1 2 d S TU P . .
H13 H 0.985384 0.681692 0.500000 0.070 Uiso 1 2 calc R U P . .
O21A O 0.6827(8) 0.6457(5) 0.1761(5) 0.0724(14) Uiso 0.568(6) 1 d . U P A 1
C29A C 0.6612(11) 0.5934(7) 0.0691(7) 0.0665(10) Uiso 0.568(6) 1 d . U P A 1
C26A C 0.6610(11) 0.5940(7) 0.1412(7) 0.0665(10) Uiso 0.568(6) 1 d . U P A 1
C22A C 0.6862(10) 0.6506(7) 0.0343(6) 0.0665(10) Uiso 0.568(6) 1 d . U P A 1
H22A H 0.703489 0.690300 0.057790 0.080 Uiso 0.568(6) 1 calc R U P A 1
C20A C 0.6387(7) 0.5347(7) 0.0349(8) 0.0665(10) Uiso 0.568(6) 1 d . U P A 1
N21A N 0.6333(8) 0.5348(5) 0.1734(5) 0.0514(18) Uiso 0.568(6) 1 d . U P A 1
C28A C 0.6201(12) 0.4753(9) 0.0694(10) 0.0665(10) Uiso 0.568(6) 1 d . U P A 1
C27A C 0.6153(12) 0.4747(9) 0.1398(9) 0.0665(10) Uiso 0.568(6) 1 d . U P A 1
C21A C 0.5898(10) 0.4162(8) 0.0348(8) 0.0665(10) Uiso 0.568(6) 1 d . U P A 1
H21A H 0.569799 0.377284 0.058861 0.080 Uiso 0.568(6) 1 calc R U P A 1
O22A O 0.5867(8) 0.4252(5) 0.1719(5) 0.0724(14) Uiso 0.568(6) 1 d . U P A 1
O21B O 0.7454(10) 0.6318(6) 0.1767(6) 0.0724(14) Uiso 0.432(6) 1 d . U P A 2
C29B C 0.7182(15) 0.5825(9) 0.0696(9) 0.0665(10) Uiso 0.432(6) 1 d . U P A 2
C26B C 0.7166(15) 0.5829(9) 0.1434(9) 0.0665(10) Uiso 0.432(6) 1 d . U P A 2
C22B C 0.7473(13) 0.6368(9) 0.0361(8) 0.0665(10) Uiso 0.432(6) 1 d . U P A 2
H22B H 0.768211 0.675774 0.059751 0.080 Uiso 0.432(6) 1 calc R U P A 2
C20B C 0.6851(9) 0.5249(9) 0.0368(9) 0.0665(10) Uiso 0.432(6) 1 d . U P A 2
N21B N 0.6732(11) 0.5286(6) 0.1763(6) 0.0514(18) Uiso 0.432(6) 1 d . U P A 2
C28B C 0.6438(15) 0.4698(12) 0.0716(13) 0.0665(10) Uiso 0.432(6) 1 d . U P A 2
C27B C 0.6429(14) 0.4705(11) 0.1463(12) 0.0665(10) Uiso 0.432(6) 1 d . U P A 2
C21B C 0.6246(12) 0.4147(11) 0.0359(11) 0.0665(10) Uiso 0.432(6) 1 d . U P A 2
H21B H 0.610504 0.374041 0.058790 0.080 Uiso 0.432(6) 1 calc R U P A 2
O22B O 0.6265(10) 0.4200(8) 0.1783(7) 0.0724(14) Uiso 0.432(6) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd01 O11 2.257(5) . ?
Cd01 N101 2.321(5) 6_556 ?
Cd01 N101 2.321(5) . ?
Cd01 O14 2.371(4) . ?
Cd01 O13 2.377(5) . ?
Cd01 O13 2.429(4) 5_666 ?
Cd01 O12 2.539(5) . ?
Cd01 C11 2.739(7) . ?
Cd01 C16 2.751(6) 7_755 ?
S1 C12 1.710(6) . ?
S1 C15 1.728(7) . ?
O14 C16 1.226(8) 7_755 ?
O13 C16 1.302(7) 3_466 ?
O11 C11 1.269(10) . ?
O12 C11 1.236(8) . ?
N101 C102 1.326(7) . ?
N101 C101 1.358(8) . ?
C16 C15 1.478(8) . ?
C11 C12 1.476(9) . ?
C12 C13 1.363(11) . ?
C102 C104 1.374(9) . ?
C102 H102 0.9500 . ?
C101 C103 1.319(10) . ?
C101 H101 0.9500 . ?
C15 C14 1.347(10) . ?
C105 C104 1.361(11) . ?
C105 C103 1.408(11) . ?
C105 N21B 1.466(15) . ?
C105 N21A 1.499(13) . ?
C14 C13 1.395(10) . ?
C14 H14 0.9500 . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C13 H13 0.9500 . ?
O21A C26A 1.278(16) . ?
C29A C22A 1.377(19) . ?
C29A C20A 1.389(19) . ?
C29A C26A 1.446(19) . ?
C26A N21A 1.394(17) . ?
C22A C22A 1.37(3) 6 ?
C22A H22A 0.9500 . ?
C20A C28A 1.39(2) . ?
C20A C20A 1.40(3) 6 ?
N21A C27A 1.395(19) . ?
C28A C27A 1.41(3) . ?
C28A C21A 1.42(2) . ?
C27A O22A 1.24(2) . ?
C21A C21A 1.40(3) 6 ?
C21A H21A 0.9500 . ?
O21B C26B 1.24(2) . ?
C29B C22B 1.33(2) . ?
C29B C20B 1.39(2) . ?
C29B C26B 1.48(2) . ?
C26B N21B 1.39(2) . ?
C22B C22B 1.45(3) 6 ?
C22B H22B 0.9500 . ?
C20B C28B 1.41(3) . ?
C20B C20B 1.47(4) 6 ?
N21B C27B 1.36(3) . ?
C28B C21B 1.34(3) . ?
C28B C27B 1.50(4) . ?
C27B O22B 1.22(3) . ?
C21B C21B 1.44(4) 6 ?
C21B H21B 0.9500 . ?

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
O11 Cd01 N101 91.10(10) . 6_556 ?
O11 Cd01 N101 91.10(10) . . ?
N101 Cd01 N101 176.9(2) 6_556 . ?
O11 Cd01 O14 144.18(18) . . ?
N101 Cd01 O14 88.46(10) 6_556 . ?
N101 Cd01 O14 88.46(10) . . ?
O11 Cd01 O13 86.87(17) . . ?
N101 Cd01 O13 91.17(11) 6_556 . ?
N101 Cd01 O13 91.17(11) . . ?
O14 Cd01 O13 128.95(14) . . ?
O11 Cd01 O13 161.18(18) . 5_666 ?
N101 Cd01 O13 89.32(10) 6_556 5_666 ?
N101 Cd01 O13 89.32(10) . 5_666 ?
O14 Cd01 O13 54.64(15) . 5_666 ?
O13 Cd01 O13 74.31(14) . 5_666 ?
O11 Cd01 O12 54.05(18) . . ?
N101 Cd01 O12 89.75(11) 6_556 . ?
N101 Cd01 O12 89.75(11) . . ?
O14 Cd01 O12 90.13(16) . . ?
O13 Cd01 O12 140.92(14) . . ?
O13 Cd01 O12 144.76(15) 5_666 . ?
O11 Cd01 C11 27.3(2) . . ?
N101 Cd01 C11 90.47(10) 6_556 . ?
N101 Cd01 C11 90.47(10) . . ?
O14 Cd01 C11 116.86(19) . . ?
O13 Cd01 C11 114.19(18) . . ?
O13 Cd01 C11 171.50(19) 5_666 . ?
O12 Cd01 C11 26.74(19) . . ?
O11 Cd01 C16 170.56(19) . 7_755 ?
N101 Cd01 C16 88.73(10) 6_556 7_755 ?
N101 Cd01 C16 88.73(10) . 7_755 ?
O14 Cd01 C16 26.38(16) . 7_755 ?
O13 Cd01 C16 102.57(15) . 7_755 ?
O13 Cd01 C16 28.26(16) 5_666 7_755 ?
O12 Cd01 C16 116.51(16) . 7_755 ?
C11 Cd01 C16 143.24(19) . 7_755 ?
C12 S1 C15 91.2(3) . . ?
C16 O14 Cd01 94.4(4) 7_755 . ?
C16 O13 Cd01 164.5(4) 3_466 . ?
C16 O13 Cd01 89.8(4) 3_466 5_666 ?
Cd01 O13 Cd01 105.68(14) . 5_666 ?
C11 O11 Cd01 98.0(4) . . ?
C11 O12 Cd01 85.7(4) . . ?
C102 N101 C101 117.2(6) . . ?
C102 N101 Cd01 121.2(4) . . ?
C101 N101 Cd01 121.5(4) . . ?
O14 C16 O13 121.2(6) 7_765 3_566 ?
O14 C16 C15 121.8(6) 7_765 . ?
O13 C16 C15 117.0(5) 3_566 . ?
O14 C16 Cd01 59.2(3) 7_765 7_765 ?
O13 C16 Cd01 62.0(3) 3_566 7_765 ?
C15 C16 Cd01 179.0(4) . 7_765 ?
O12 C11 O11 122.2(6) . . ?
O12 C11 C12 122.2(7) . . ?
O11 C11 C12 115.5(6) . . ?
O12 C11 Cd01 67.6(4) . . ?
O11 C11 Cd01 54.7(3) . . ?
C12 C11 Cd01 170.2(5) . . ?
C13 C12 C11 128.7(6) . . ?
C13 C12 S1 110.9(5) . . ?
C11 C12 S1 120.4(5) . . ?
N101 C102 C104 123.0(6) . . ?
N101 C102 H102 118.5 . . ?
C104 C102 H102 118.5 . . ?
C103 C101 N101 124.1(7) . . ?
C103 C101 H101 117.9 . . ?
N101 C101 H101 117.9 . . ?
C14 C15 C16 130.9(6) . . ?
C14 C15 S1 111.8(5) . . ?
C16 C15 S1 117.4(5) . . ?
C104 C105 C103 119.5(7) . . ?
C104 C105 N21B 130.1(8) . . ?
C103 C105 N21B 110.1(8) . . ?
C104 C105 N21A 112.2(7) . . ?
C103 C105 N21A 128.0(7) . . ?
C15 C14 C13 112.4(7) . . ?
C15 C14 H14 123.8 . . ?
C13 C14 H14 123.8 . . ?
C101 C103 C105 117.9(7) . . ?
C101 C103 H103 121.1 . . ?
C105 C103 H103 121.1 . . ?
C105 C104 C102 118.3(7) . . ?
C105 C104 H104 120.9 . . ?
C102 C104 H104 120.9 . . ?
C12 C13 C14 113.8(7) . . ?
C12 C13 H13 123.1 . . ?
C14 C13 H13 123.1 . . ?
C22A C29A C20A 120.0(13) . . ?
C22A C29A C26A 120.0(13) . . ?
C20A C29A C26A 120.0(13) . . ?
O21A C26A N21A 119.3(12) . . ?
O21A C26A C29A 123.5(13) . . ?
N21A C26A C29A 117.1(12) . . ?
C22A C22A C29A 120.5(8) 6 . ?
C22A C22A H22A 119.8 6 . ?
C29A C22A H22A 119.8 . . ?
C29A C20A C28A 120.8(15) . . ?
C29A C20A C20A 119.5(9) . 6 ?
C28A C20A C20A 119.7(10) . 6 ?
C26A N21A C27A 123.4(12) . . ?
C26A N21A C105 116.3(9) . . ?
C27A N21A C105 118.8(10) . . ?
C20A C28A C27A 120.6(17) . . ?
C20A C28A C21A 120.9(16) . . ?
C27A C28A C21A 117.9(17) . . ?
O22A C27A N21A 119.1(15) . . ?
O22A C27A C28A 122.6(17) . . ?
N21A C27A C28A 117.9(16) . . ?
C21A C21A C28A 119.1(10) 6 . ?
C21A C21A H21A 120.5 6 . ?
C28A C21A H21A 120.5 . . ?
C22B C29B C20B 121.6(17) . . ?
C22B C29B C26B 120.2(16) . . ?
C20B C29B C26B 118.2(16) . . ?
O21B C26B N21B 118.7(16) . . ?
O21B C26B C29B 122.6(16) . . ?
N21B C26B C29B 118.5(15) . . ?
C29B C22B H22B 119.9 . . ?
C22B C22B H22B 119.9 6 . ?
C29B C20B C28B 121.9(18) . . ?
C27B N21B C26B 124.8(16) . . ?
C27B N21B C105 114.9(14) . . ?
C26B N21B C105 120.1(12) . . ?
C21B C28B C20B 117(2) . . ?
C21B C28B C27B 123(2) . . ?
C20B C28B C27B 119(2) . . ?
O22B C27B N21B 122(2) . . ?
O22B C27B C28B 121(2) . . ?
N21B C27B C28B 117(2) . . ?
C28B C21B C21B 122.4(15) . 6 ?
C28B C21B H21B 118.8 . . ?
C21B C21B H21B 118.8 6 . ?

_refine_diff_density_max         1.167
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.118



_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_dmd17bd5_a_sq3
_audit_block_doi                 10.5517/ccdc.csd.cc20qdv0
_database_code_depnum_ccdc_archive 'CCDC 1868582'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0SC04691D 2021
loop_
_audit_author_name
_audit_author_address
'Bowen Ding'
;University of Sydney
Australia
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        csiMOF-6
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H14 Cd N4 O8 S'
_chemical_formula_sum            'C30 H14 Cd N4 O8 S'
_chemical_formula_weight         702.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_H-M_alt        'P b a m'
_space_group_name_Hall           '-P 2 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, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.99360(10)
_cell_length_b                   19.87250(10)
_cell_length_c                   20.0366(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5173.76(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    42676
_cell_measurement_theta_min      4.0470
_cell_measurement_theta_max      75.8240

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.902
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    4.043
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63520
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            148364
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         7.506
_diffrn_reflns_theta_max         74.430
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             5368
_reflns_number_gt                4689
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1163P)²+2.8263P] 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         5368
_refine_ls_number_parameters     180
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0615
_refine_ls_wR_factor_ref         0.1861
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.211
_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
Cd01 Cd 0.86323(3) 0.53782(2) 0.500000 0.04416(17) Uani 1 2 d S T P A .
S11 S 0.73434(10) 0.78154(6) 0.500000 0.0538(4) Uani 1 2 d S T P . .
O14 O 0.7089(3) 0.92930(17) 0.500000 0.0570(10) Uani 1 2 d S T P . .
O13 O 0.5395(3) 0.93243(15) 0.500000 0.0544(10) Uani 1 2 d S T P . .
O12 O 0.8249(3) 0.64914(19) 0.500000 0.0689(13) Uani 1 2 d S TU P A .
O11 O 0.6860(3) 0.58765(19) 0.500000 0.0846(16) Uani 1 2 d S TU P A .
N1 N 0.8641(4) 0.5403(2) 0.3851(3) 0.0745(13) Uani 1 1 d . . . . .
C16 C 0.6253(4) 0.9003(3) 0.500000 0.0524(14) Uani 1 2 d S T P . .
C15 C 0.6208(4) 0.8260(3) 0.500000 0.0549(14) Uani 1 2 d S T P . .
C12 C 0.6695(4) 0.7064(3) 0.500000 0.0624(17) Uani 1 2 d S T P A .
C11 C 0.7287(5) 0.6436(3) 0.500000 0.0618(16) Uani 1 2 d S T P . .
C14 C 0.5378(5) 0.7849(3) 0.500000 0.087(2) Uani 1 2 d S TU P A .
H14 H 0.468507 0.800059 0.500000 0.104 Uiso 1 2 calc R U P . .
C13 C 0.5676(6) 0.7160(3) 0.500000 0.095(3) Uani 1 2 d S TU P . .
H13 H 0.519410 0.680067 0.500000 0.114 Uiso 1 2 calc R U P A .
C3 C 0.8574(7) 0.5451(7) 0.2484(4) 0.128(4) Uani 1 1 d . . . . .
C1B C 0.863(2) 0.4920(18) 0.3456(16) 0.1322(14) Uiso 0.391(10) 1 d . U P A 1
H1B H 0.863241 0.448645 0.365567 0.159 Uiso 0.391(10) 1 calc R U P A 1
C2B C 0.862(2) 0.4927(18) 0.2759(17) 0.1322(14) Uiso 0.391(10) 1 d . U P A 1
H2B H 0.864055 0.451871 0.251226 0.159 Uiso 0.391(10) 1 calc R U P A 1
C4B C 0.8617(18) 0.6097(16) 0.2842(15) 0.1322(14) Uiso 0.391(10) 1 d . U P A 1
H4B H 0.862766 0.651413 0.261127 0.159 Uiso 0.391(10) 1 calc R U P A 1
C5B C 0.8644(18) 0.6063(15) 0.3562(15) 0.1322(14) Uiso 0.391(10) 1 d . U P A 1
H5B H 0.866315 0.645734 0.382937 0.159 Uiso 0.391(10) 1 calc R U P A 1
C1A C 0.8045(14) 0.4975(10) 0.3500(9) 0.1322(14) Uiso 0.609(10) 1 d . U P A 2
H1A H 0.763205 0.466013 0.373572 0.159 Uiso 0.609(10) 1 calc R U P A 2
C2A C 0.8012(15) 0.4977(10) 0.2795(9) 0.1322(14) Uiso 0.609(10) 1 d . U P A 2
H2A H 0.761322 0.465904 0.255339 0.159 Uiso 0.609(10) 1 calc R U P A 2
C4A C 0.9264(14) 0.5769(9) 0.2783(9) 0.1322(14) Uiso 0.609(10) 1 d . U P A 2
H4A H 0.976713 0.601591 0.254127 0.159 Uiso 0.609(10) 1 calc R U P A 2
C5A C 0.9278(14) 0.5751(9) 0.3504(8) 0.1322(14) Uiso 0.609(10) 1 d . U P A 2
H5A H 0.978302 0.600943 0.373138 0.159 Uiso 0.609(10) 1 calc R U P A 2
O21A O 0.8748(11) 0.4262(10) 0.1739(10) 0.170(3) Uiso 0.537(5) 1 d . U P A 3
O22A O 0.8420(9) 0.6506(9) 0.1730(9) 0.170(3) Uiso 0.537(5) 1 d . U P A 3
N21A N 0.8492(10) 0.5312(7) 0.1749(8) 0.103(3) Uiso 0.537(5) 1 d . U P A 3
C21A C 0.8499(7) 0.5966(12) 0.1452(10) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C22A C 0.8701(13) 0.4796(13) 0.1445(10) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C93A C 0.8511(11) 0.6607(11) 0.0382(10) 0.1322(14) Uiso 0.537(5) 1 d . U P A 3
H23A H 0.849432 0.701470 0.062824 0.159 Uiso 0.537(5) 1 calc R U P A 3
C24A C 0.8667(13) 0.4755(9) 0.0728(9) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C25A C 0.8537(12) 0.5972(10) 0.0707(9) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C26A C 0.8525(14) 0.5337(8) 0.0346(11) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
C27A C 0.8705(11) 0.4163(10) 0.0336(10) 0.1322(14) Uiso 0.537(5) 1 d D U P A 3
H27A H 0.873159 0.374159 0.056009 0.159 Uiso 0.537(5) 1 calc R U P A 3
O21B O 0.6863(17) 0.5316(7) 0.1764(10) 0.170(3) Uiso 0.463(5) 1 d . U P A 4
O22B O 1.0233(15) 0.5894(7) 0.1731(9) 0.170(3) Uiso 0.463(5) 1 d . U P A 4
N21B N 0.8677(11) 0.5628(8) 0.1764(8) 0.103(3) Uiso 0.463(5) 1 d . U P A 4
C21B C 0.9402(18) 0.5763(6) 0.1449(10) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C22B C 0.7662(18) 0.5512(10) 0.1452(10) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C93B C 1.0313(14) 0.5943(9) 0.0343(9) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
H23B H 1.094769 0.601663 0.056616 0.159 Uiso 0.463(5) 1 calc R U P A 4
C24B C 0.7665(16) 0.5508(9) 0.0712(9) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C25B C 0.9422(14) 0.5839(10) 0.0735(8) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C26B C 0.8581(13) 0.5664(12) 0.0334(11) 0.1322(14) Uiso 0.463(5) 1 d D U P A 4
C27B C 0.6593(17) 0.5309(9) 0.0383(12) 0.1322(14) Uiso 0.463(5) 1 d . U P A 4
H27B H 0.600152 0.519895 0.063908 0.159 Uiso 0.463(5) 1 calc R U P A 4


_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
Cd01 O12 2.267(4) . ?
Cd01 N1 2.303(5) . ?
Cd01 N1 2.303(5) 6_556 ?
Cd01 O14 2.352(3) 3_646 ?
Cd01 O13 2.366(4) 7_675 ?
Cd01 O13 2.446(3) 3_646 ?
Cd01 O11 2.506(4) . ?
Cd01 C11 2.734(5) . ?
Cd01 C16 2.737(5) 3_646 ?
S11 C12 1.714(6) . ?
S11 C15 1.720(5) . ?
O14 C16 1.230(6) . ?
O13 C16 1.284(6) . ?
O12 C11 1.255(7) . ?
O11 C11 1.243(7) . ?
N1 C1B 1.25(3) . ?
N1 C5A 1.284(17) . ?
N1 C1A 1.348(19) . ?
N1 C5B 1.43(3) . ?
C16 C15 1.477(7) . ?
C15 C14 1.353(9) . ?
C12 C13 1.338(9) . ?
C12 C11 1.466(7) . ?
C14 C13 1.422(8) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C3 C2B 1.18(3) . ?
C3 C4A 1.249(19) . ?
C3 C2A 1.34(2) . ?
C3 C4B 1.47(3) . ?
C3 N21B 1.491(19) . ?
C3 N21A 1.503(17) . ?
C1B C2B 1.40(4) . ?
C1B H1B 0.9500 . ?
C2B H2B 0.9500 . ?
C4B C5B 1.44(4) . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C1A C2A 1.41(2) . ?
C1A H1A 0.9500 . ?
C2A H2A 0.9500 . ?
C4A C5A 1.45(2) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
O21A C22A 1.21(3) . ?
O22A C21A 1.21(2) . ?
N21A C22A 1.22(2) . ?
N21A C21A 1.43(3) . ?
C21A C25A 1.493(15) . ?
C22A C24A 1.439(15) . ?
C93A C25A 1.42(3) . ?
C93A C93A 1.53(4) 6 ?
C93A H23A 0.9500 . ?
C24A C26A 1.399(15) . ?
C24A C27A 1.416(10) . ?
C25A C26A 1.454(14) . ?
C26A C26A 1.39(4) 6 ?
C27A C27A 1.35(4) 6 ?
C27A H27A 0.9500 . ?
O21B C22B 1.27(3) . ?
O22B C21B 1.25(2) . ?
N21B C21B 1.16(2) . ?
N21B C22B 1.48(3) . ?
C21B C25B 1.440(15) . ?
C22B C24B 1.482(15) . ?
C93B C93B 1.37(4) 6 ?
C93B C25B 1.414(9) . ?
C93B H23B 0.9500 . ?
C24B C26B 1.445(15) . ?
C24B C27B 1.59(3) . ?
C25B C26B 1.400(14) . ?
C26B C26B 1.34(4) 6 ?
C27B C27B 1.53(5) 6 ?
C27B H27B 0.9500 . ?

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
O12 Cd01 N1 88.85(11) . . ?
O12 Cd01 N1 88.85(11) . 6_556 ?
N1 Cd01 N1 177.5(2) . 6_556 ?
O12 Cd01 O14 143.83(15) . 3_646 ?
N1 Cd01 O14 91.24(12) . 3_646 ?
N1 Cd01 O14 91.24(12) 6_556 3_646 ?
O12 Cd01 O13 88.21(14) . 7_675 ?
N1 Cd01 O13 89.43(12) . 7_675 ?
N1 Cd01 O13 89.43(12) 6_556 7_675 ?
O14 Cd01 O13 127.96(12) 3_646 7_675 ?
O12 Cd01 O13 161.57(14) . 3_646 ?
N1 Cd01 O13 90.92(10) . 3_646 ?
N1 Cd01 O13 90.92(10) 6_556 3_646 ?
O14 Cd01 O13 54.60(13) 3_646 3_646 ?
O13 Cd01 O13 73.36(12) 7_675 3_646 ?
O12 Cd01 O11 54.06(14) . . ?
N1 Cd01 O11 89.76(11) . . ?
N1 Cd01 O11 89.76(11) 6_556 . ?
O14 Cd01 O11 89.77(14) 3_646 . ?
O13 Cd01 O11 142.26(12) 7_675 . ?
O13 Cd01 O11 144.37(13) 3_646 . ?
O12 Cd01 C11 27.07(16) . . ?
N1 Cd01 C11 89.22(10) . . ?
N1 Cd01 C11 89.22(10) 6_556 . ?
O14 Cd01 C11 116.76(15) 3_646 . ?
O13 Cd01 C11 115.27(15) 7_675 . ?
O13 Cd01 C11 171.36(15) 3_646 . ?
O11 Cd01 C11 26.99(15) . . ?
O12 Cd01 C16 170.45(15) . 3_646 ?
N1 Cd01 C16 91.22(11) . 3_646 ?
N1 Cd01 C16 91.22(11) 6_556 3_646 ?
O14 Cd01 C16 26.62(14) 3_646 3_646 ?
O13 Cd01 C16 101.34(13) 7_675 3_646 ?
O13 Cd01 C16 27.98(13) 3_646 3_646 ?
O11 Cd01 C16 116.39(14) . 3_646 ?
C11 Cd01 C16 143.38(16) . 3_646 ?
C12 S11 C15 91.5(3) . . ?
C16 O14 Cd01 94.4(3) . 3_656 ?
C16 O13 Cd01 164.7(3) . 7_575 ?
C16 O13 Cd01 88.7(3) . 3_656 ?
Cd01 O13 Cd01 106.63(12) 7_575 3_656 ?
C11 O12 Cd01 97.6(3) . . ?
C11 O11 Cd01 86.8(3) . . ?
C5A N1 C1A 115.3(12) . . ?
C1B N1 C5B 117(2) . . ?
C1B N1 Cd01 128.3(16) . . ?
C5A N1 Cd01 123.8(9) . . ?
C1A N1 Cd01 120.3(9) . . ?
C5B N1 Cd01 115.1(13) . . ?
O14 C16 O13 122.3(5) . . ?
O14 C16 C15 120.2(5) . . ?
O13 C16 C15 117.5(5) . . ?
O14 C16 Cd01 58.9(3) . 3_656 ?
O13 C16 Cd01 63.3(3) . 3_656 ?
C15 C16 Cd01 179.1(4) . 3_656 ?
C14 C15 C16 129.5(5) . . ?
C14 C15 S11 111.9(4) . . ?
C16 C15 S11 118.7(4) . . ?
C13 C12 C11 129.8(5) . . ?
C13 C12 S11 111.2(4) . . ?
C11 C12 S11 118.9(4) . . ?
O11 C11 O12 121.5(5) . . ?
O11 C11 C12 121.8(5) . . ?
O12 C11 C12 116.6(5) . . ?
O11 C11 Cd01 66.3(3) . . ?
O12 C11 Cd01 55.3(3) . . ?
C12 C11 Cd01 171.9(4) . . ?
C15 C14 C13 111.4(6) . . ?
C15 C14 H14 124.3 . . ?
C13 C14 H14 124.3 . . ?
C12 C13 C14 114.0(6) . . ?
C12 C13 H13 123.0 . . ?
C14 C13 H13 123.0 . . ?
C4A C3 C2A 121.5(14) . . ?
C2B C3 C4B 123(2) . . ?
N1 C1B C2B 129(3) . . ?
N1 C1B H1B 115.5 . . ?
C2B C1B H1B 115.5 . . ?
C3 C2B C1B 118(3) . . ?
C3 C2B H2B 120.8 . . ?
C1B C2B H2B 120.8 . . ?
C5B C4B C3 117(2) . . ?
C5B C4B H4B 121.7 . . ?
C3 C4B H4B 121.7 . . ?
N1 C5B C4B 116(2) . . ?
N1 C5B H5B 121.8 . . ?
C4B C5B H5B 121.8 . . ?
N1 C1A C2A 122.5(17) . . ?
N1 C1A H1A 118.8 . . ?
C2A C1A H1A 118.8 . . ?
C3 C2A C1A 116.6(17) . . ?
C3 C2A H2A 121.7 . . ?
C1A C2A H2A 121.7 . . ?
C3 C4A C5A 118.4(16) . . ?
C3 C4A H4A 120.8 . . ?
C5A C4A H4A 120.8 . . ?
N1 C5A C4A 123.2(16) . . ?
N1 C5A H5A 118.4 . . ?
C4A C5A H5A 118.4 . . ?
C22A N21A C21A 124(2) . . ?
C22A N21A C3 128.8(16) . . ?
C21A N21A C3 103.9(13) . . ?
O22A C21A N21A 128(2) . . ?
O22A C21A C25A 117(2) . . ?
N21A C21A C25A 115.0(18) . . ?
O21A C22A N21A 120(2) . . ?
O21A C22A C24A 116(2) . . ?
N21A C22A C24A 122(2) . . ?
C25A C93A H23A 121.3 . . ?
C93A C93A H23A 121.3 6 . ?
C26A C24A C27A 112.9(17) . . ?
C26A C24A C22A 120.2(18) . . ?
C27A C24A C22A 126.8(19) . . ?
C93A C25A C26A 122.8(17) . . ?
C93A C25A C21A 117.7(17) . . ?
C26A C25A C21A 119.4(19) . . ?
C26A C26A C24A 123.2(10) 6 . ?
C26A C26A C25A 119.8(11) 6 . ?
C24A C26A C25A 116.3(19) . . ?
C27A C27A C24A 123.7(12) 6 . ?
C27A C27A H27A 118.2 6 . ?
C24A C27A H27A 118.2 . . ?
C21B N21B C22B 122(2) . . ?
C21B N21B C3 130.6(16) . . ?
C22B N21B C3 107.0(13) . . ?
N21B C21B O22B 120(2) . . ?
N21B C21B C25B 125(2) . . ?
O22B C21B C25B 114(2) . . ?
O21B C22B N21B 125(2) . . ?
O21B C22B C24B 119(2) . . ?
N21B C22B C24B 114.9(19) . . ?
C93B C93B C25B 123.7(11) 6 . ?
C93B C93B H23B 118.1 6 . ?
C25B C93B H23B 118.1 . . ?
C26B C24B C22B 122(2) . . ?
C26B C24B C27B 123.8(17) . . ?
C22B C24B C27B 114.4(18) . . ?
C26B C25B C93B 110.9(16) . . ?
C26B C25B C21B 122.0(18) . . ?
C93B C25B C21B 125.6(19) . . ?
C26B C26B C25B 125.0(10) 6 . ?
C26B C26B C24B 121.7(11) 6 . ?
C25B C26B C24B 113.3(18) . . ?
C27B C27B C24B 114.5(11) 6 . ?
C27B C27B H27B 122.7 6 . ?
C24B C27B H27B 122.7 . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.096

# start Validation Reply Form
_vrf_PLAT201_dmd17bd5_a_sq3      
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         14 Report
RESPONSE: These atoms correspond to the atoms on the
Naphthalenediimide core. The Napthalenediimide core has been modelled over
four parts, with occupancies of 0.39145, 0.60855, 0.53739 and 0.46261,
respectively. These atoms were left isotropic.
;
_vrf_PLAT602_dmd17bd5_a_sq3      
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check 
RESPONSE: A solvent accessible void is expected, given that this material
is a porous MOF. The solvent was too disordered to be modelled
;
_vrf_PLAT049_dmd17bd5_a_sq3      
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9024 Check 
RESPONSE: Systematic errors in the data may have contributed to this
slightly smaller value
;
_vrf_PLAT910_dmd17bd5_a_sq3      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Large Unit Cell
;
_vrf_PLAT220_dmd17bd5_a_sq3      
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range        3.1 Ratio 
RESPONSE: The component ligands were thoroughly characterised and their
structures well elucidated. Systematic errors in the data may have
contributed to this value
;
_vrf_PLAT241_dmd17bd5_a_sq3      
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O11 Check 
RESPONSE: The thiophene ligand which O11 is part of was thoroughly 
characterised and its structure well elucidated. Systematic errors
may be responsible for this discrepancy
;
_vrf_PLAT242_dmd17bd5_a_sq3      
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       Cd01 Check 
RESPONSE: The only metal introduced to this synthesis was Cd.
Systematic errors may be responsible for this discrepancy
;
_vrf_PLAT250_dmd17bd5_a_sq3      
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.6 Note  
RESPONSE: Systematic errors in the data may have contributed to this
slightly larger value.
;
_vrf_PLAT342_dmd17bd5_a_sq3      
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0084 Ang.  
RESPONSE: Systematic errors in the data and disorder may account for this
low precision.
;
_vrf_PLAT906_dmd17bd5_a_sq3      
;
PROBLEM: Large K Value in the Analysis of Variance ......      4.420 Check 
RESPONSE: Systematic errors in the data may have contributed to this
discrepancy.
;
_vrf_PLAT911_dmd17bd5_a_sq3      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         36 Report
RESPONSE: Large Unit Cell
;
# end Validation Reply Form


_chemical_properties_physical    Photo-sensitive
