# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_WUF-11
_database_code_depnum_ccdc_archive 'CCDC 1944583'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            WUF-11
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C42 H27 N3 O13 Zn4'
_chemical_formula_sum            'C42 H27 N3 O13 Zn4'
_chemical_formula_weight         1043.14
_chemical_absolute_configuration .
_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 0.0181 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'
Zn Zn -1.5491 0.6778 '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      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   17.2045(5)
_cell_length_b                   17.2045(5)
_cell_length_c                   17.1507(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5076.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13188
_cell_measurement_temperature    292
_cell_measurement_theta_max      71.9
_cell_measurement_theta_min      7.3
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.2
_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  0.0409
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25622
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         71.969
_diffrn_reflns_theta_min         7.281
_diffrn_ambient_temperature      292.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                3622
_reflns_number_total             4898
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         4898
_refine_ls_number_restraints     117
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0937
_refine_ls_restrained_S_all      1.116
_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)+(0.1913P)²+0.8781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2793
_refine_ls_wR_factor_ref         0.2962
_refine_special_details          'Refined as a perfect inversion twin.,Twin'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
3. Same fragment restrains
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C10, C11, C12, C13, C14}
{C1, C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C19, C18, C17, C16, C15}
4. Others
 Fixed Sof: H6(0.5) H16(0.25) N6(0.5) H6A(0.5) H6B(0.5) N16(0.25) H16A(0.25)
 H16B(0.25)
 Fixed Uiso: N6(0.2) N16(0.2)
 Fixed X: N6(0.39482) N16(0.600201)
 Fixed Y: N6(0.54539) N16(1.10013)
 Fixed Z: N6(0.27174) N16(0.909929)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C17(H17), C16(H16)
5.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
5.c X=CH2 refined with riding coordinates:
 N6(H6A,H6B), N16(H16A,H16B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Zn1 Zn 0.43459(6) 0.93459(6) 0.30099(8) 0.0775(5) Uani 1 2 d S T P . .
Zn2 Zn 0.56508(6) 0.93492(6) 0.43107(8) 0.0719(5) Uani 1 2 d S T P . .
O1 O 0.500000 1.000000 0.3654(5) 0.062(2) Uani 1 4 d S T P . .
O2 O 0.4513(6) 0.8257(4) 0.3264(7) 0.140(3) Uani 1 1 d . . . . .
O3 O 0.5487(5) 0.8255(4) 0.4158(5) 0.115(3) Uani 1 1 d . . . . .
O10 O 0.5475(5) 0.9525(5) 0.5420(6) 0.129(4) Uani 1 2 d S T P . .
O20 O 0.4531(6) 0.9531(6) 0.1939(7) 0.145(5) Uani 1 2 d S T P . .
C1 C 0.5009(5) 0.7911(6) 0.3707(7) 0.104(3) Uani 1 1 d D U . . .
C2 C 0.5006(4) 0.7054(3) 0.3697(5) 0.120(4) Uani 1 1 d D U . . .
C3 C 0.5549(5) 0.6648(4) 0.4136(6) 0.158(6) Uani 1 1 d DG U . . .
H3 H 0.590477 0.691612 0.444353 0.189 Uiso 1 1 calc R . . . .
C4 C 0.5562(5) 0.5840(4) 0.4116(6) 0.162(7) Uani 1 1 d DG U . . .
H4 H 0.592588 0.556822 0.441010 0.195 Uiso 1 1 calc R . . . .
C5 C 0.5031(5) 0.5439(3) 0.3657(6) 0.136(6) Uani 1 1 d DG U . . .
C6 C 0.4487(6) 0.5845(4) 0.3217(7) 0.234(12) Uani 1 1 d G U . . .
H6 H 0.413174 0.557706 0.291003 0.281 Uiso 0.5 1 calc R . . A 2
C7 C 0.4474(6) 0.6653(4) 0.3237(7) 0.229(12) Uani 1 1 d G U . . .
H7 H 0.411061 0.692497 0.294345 0.275 Uiso 1 1 calc R . . . .
C10 C 0.500000 1.000000 0.5768(10) 0.096(6) Uani 1 4 d DS TU P . .
C11 C 0.500000 1.000000 0.6606(12) 0.122(8) Uani 1 4 d DS TU P . .
C12 C 0.5504(9) 0.9496(9) 0.7015(8) 0.178(10) Uani 1 2 d DS TU P . .
H12 H 0.583961 0.916039 0.675403 0.214 Uiso 1 2 calc RS T P . .
C13 C 0.5476(10) 0.9524(10) 0.7815(9) 0.196(12) Uani 1 2 d DS TU P . .
H13 H 0.580482 0.919518 0.809223 0.236 Uiso 1 2 calc RS T P . .
C14 C 0.500000 1.000000 0.8228(13) 0.146(11) Uani 1 4 d DS TU P . .
C19 C 0.500000 1.000000 0.1584(13) 0.130(9) Uani 1 4 d DS TU P . .
C18 C 0.500000 1.000000 0.0740(13) 0.148(12) Uani 1 4 d DS TU P . .
C17 C 0.5493(10) 1.0493(10) 1.0317(10) 0.207(15) Uani 1 2 d DS TU P D .
H17 H 0.582669 1.082669 1.058263 0.249 Uiso 1 2 calc RS T P . .
C16 C 0.5492(9) 1.0492(9) 0.9521(11) 0.234(19) Uani 1 2 d DS TU P . .
H16 H 0.582294 1.082295 0.925077 0.281 Uiso 0.5 2 calc RS T P B 2
C15 C 0.500000 1.000000 0.9111(18) 0.20(2) Uani 1 4 d DS TU P D .
N6 N 0.394820 0.545390 0.271740 0.200 Uiso 0.5 1 d . . . C 1
H6A H 0.395589 0.495523 0.268354 0.240 Uiso 0.5 1 calc R . . C 1
H6B H 0.361672 0.571731 0.245085 0.240 Uiso 0.5 1 calc R . . C 1
N16 N 0.600201 1.100130 0.909929 0.200 Uiso 0.5 2 d S T P D 1
H16A H 0.630901 1.130788 0.934832 0.240 Uiso 0.5 2 calc RS T P D 1
H16B H 0.600063 1.099992 0.859786 0.240 Uiso 0.5 2 calc RS T P D 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
Zn1 O1 1.937(5) . ?
Zn1 O2 1.944(8) 8_455 ?
Zn1 O2 1.944(8) . ?
Zn1 O20 1.891(12) . ?
Zn2 O1 1.944(5) . ?
Zn2 O3 1.922(6) . ?
Zn2 O3 1.922(6) 7_665 ?
Zn2 O10 1.949(11) . ?
O2 C1 1.289(12) . ?
O3 C1 1.274(13) . ?
O10 C10 1.302(15) . ?
O20 C19 1.293(17) . ?
C1 C2 1.475(11) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 H3 0.9300 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 C5 1.514(11) 2_665 ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C6 N6 1.431(6) . ?
C7 H7 0.9300 . ?
C10 C11 1.44(2) . ?
C11 C12 1.413(18) 2_675 ?
C11 C12 1.413(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(19) . ?
C14 C15 1.52(4) . ?
C19 C18 1.45(2) . ?
C18 C17 1.40(2) 1_554 ?
C18 C17 1.40(2) 2_674 ?
C17 H17 0.9300 . ?
C17 C16 1.365(19) . ?
C16 H16 0.9300 . ?
C16 C15 1.387(19) . ?
C16 N16 1.44(2) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N16 H16A 0.8600 . ?
N16 H16B 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
O1 Zn1 O2 110.3(3) . 8_455 ?
O1 Zn1 O2 110.3(3) . . ?
O2 Zn1 O2 103.6(6) 8_455 . ?
O20 Zn1 O1 110.9(5) . . ?
O20 Zn1 O2 110.8(5) . 8_455 ?
O20 Zn1 O2 110.8(5) . . ?
O1 Zn2 O10 112.8(4) . . ?
O3 Zn2 O1 113.6(3) 7_665 . ?
O3 Zn2 O1 113.6(3) . . ?
O3 Zn2 O3 105.6(5) . 7_665 ?
O3 Zn2 O10 105.2(4) 7_665 . ?
O3 Zn2 O10 105.2(4) . . ?
Zn1 O1 Zn1 110.5(4) 2_675 . ?
Zn1 O1 Zn2 109.30(3) . . ?
Zn1 O1 Zn2 109.30(3) 2_675 2_675 ?
Zn1 O1 Zn2 109.30(3) 2_675 . ?
Zn1 O1 Zn2 109.30(3) . 2_675 ?
Zn2 O1 Zn2 109.1(4) . 2_675 ?
C1 O2 Zn1 132.4(8) . . ?
C1 O3 Zn2 129.2(7) . . ?
C10 O10 Zn2 130.0(11) . . ?
C19 O20 Zn1 132.0(13) . . ?
O2 C1 O3 124.9(10) . . ?
O2 C1 C2 116.9(9) . . ?
O3 C1 C2 118.2(9) . . ?
C3 C2 C1 119.6(6) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 120.4(6) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C5 122.8(8) . 2_665 ?
C6 C5 C4 120.0 . . ?
C6 C5 C5 117.0(9) . 2_665 ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N6 121.6(5) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 N6 118.4(5) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
O10 C10 O10 125.3(17) 2_675 . ?
O10 C10 C11 117.3(8) . . ?
O10 C10 C11 117.3(8) 2_675 . ?
C12 C11 C10 119.7(10) 2_675 . ?
C12 C11 C10 119.7(10) . . ?
C12 C11 C12 121(2) 2_675 . ?
C11 C12 H12 121.6 . . ?
C13 C12 C11 117(2) . . ?
C13 C12 H12 121.6 . . ?
C12 C13 H13 117.9 . . ?
C14 C13 C12 124(2) . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C13 117(2) 2_675 . ?
C13 C14 C15 121.4(12) . . ?
C13 C14 C15 121.4(12) 2_675 . ?
O20 C19 O20 124(2) . 2_675 ?
O20 C19 C18 118.1(11) 2_675 . ?
O20 C19 C18 118.1(11) . . ?
C17 C18 C19 121.1(11) 2_674 . ?
C17 C18 C19 121.1(11) 1_554 . ?
C17 C18 C17 118(2) 2_674 1_554 ?
C18 C17 H17 119.5 1_556 . ?
C16 C17 C18 121(2) . 1_556 ?
C16 C17 H17 119.5 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 121(2) . . ?
C17 C16 N16 120.0(18) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 N16 119.3(15) . . ?
C16 C15 C14 120.4(14) 2_675 . ?
C16 C15 C14 120.4(14) . . ?
C16 C15 C16 119(3) . 2_675 ?
C6 N6 H6A 120.0 . . ?
C6 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C16 N16 H16A 120.0 . . ?
C16 N16 H16B 120.0 . . ?
H16A N16 H16B 120.0 . . ?

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
Zn1 O2 C1 O3 7.1(17) . . . . ?
Zn1 O2 C1 C2 -174.3(9) . . . . ?
Zn1 O20 C19 O20 0.000(6) . . . 2_675 ?
Zn1 O20 C19 C18 180.000(4) . . . . ?
Zn2 O3 C1 O2 -1.8(15) . . . . ?
Zn2 O3 C1 C2 179.6(7) . . . . ?
Zn2 O10 C10 O10 0.000(9) . . . 2_675 ?
Zn2 O10 C10 C11 180.000(7) . . . . ?
O1 Zn1 O20 C19 0.000(5) . . . . ?
O2 Zn1 O20 C19 -122.8(4) . . . . ?
O2 Zn1 O20 C19 122.8(4) 8_455 . . . ?
O2 C1 C2 C3 177.2(10) . . . . ?
O2 C1 C2 C7 -1.3(13) . . . . ?
O3 C1 C2 C3 -4.0(13) . . . . ?
O3 C1 C2 C7 177.5(9) . . . . ?
O10 C10 C11 C12 180.000(7) 2_675 . . . ?
O10 C10 C11 C12 180.000(7) . . . 2_675 ?
O10 C10 C11 C12 0.000(9) . . . . ?
O10 C10 C11 C12 0.000(7) 2_675 . . 2_675 ?
O20 C19 C18 C17 180.000(4) . . . 1_554 ?
O20 C19 C18 C17 180.000(4) 2_675 . . 2_674 ?
O20 C19 C18 C17 0.000(4) 2_675 . . 1_554 ?
O20 C19 C18 C17 0.000(4) . . . 2_674 ?
C1 C2 C3 C4 -178.5(9) . . . . ?
C1 C2 C7 C6 178.5(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C4 C5 C5 -175.0(9) . . . 2_665 ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 N6 177.9(12) . . . . ?
C5 C5 C6 C7 175.2(8) 2_665 . . . ?
C5 C5 C6 N6 -6.9(12) 2_665 . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C10 C11 C12 C13 180.000(7) . . . . ?
C11 C12 C13 C14 0.000(10) . . . . ?
C12 C11 C12 C13 0.000(11) 2_675 . . . ?
C12 C13 C14 C13 0.000(11) . . . 2_675 ?
C12 C13 C14 C15 180.000(11) . . . . ?
C13 C14 C15 C16 90.000(8) . . . . ?
C13 C14 C15 C16 -90.000(12) . . . 2_675 ?
C13 C14 C15 C16 90.000(8) 2_675 . . 2_675 ?
C13 C14 C15 C16 -90.000(12) 2_675 . . . ?
C18 C17 C16 C15 0.000(9) 1_556 . . . ?
C18 C17 C16 N16 -179.960(5) 1_556 . . . ?
C17 C16 C15 C14 180.000(6) . . . . ?
C17 C16 C15 C16 0.000(10) . . . 2_675 ?
N6 C6 C7 C2 -177.9(12) . . . . ?
N16 C16 C15 C14 -0.039(7) . . . . ?
N16 C16 C15 C16 179.961(5) . . . 2_675 ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_STRVA01_WUF-11              
;
PROBLEM: Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack 0.500
From the CIF: _refine_ls_abs_structure_Flack_su 0.000
RESPONSE: Refined as a perfect inversion twin. 
See _refine_ls_abs_structure_details
;
_vrf_PLAT234_WUF-11              
;
PROBLEM: Large Hirshfeld Difference C15 --C16 . 0.41 Ang.
RESPONSE: The para-substituted phenyl ring C15\\ddb C16\\ddb C17\\ddb C18\\ddb 
C17\\ddb C16\\ddb C15 (with C15 and C18 connected to the carboxylates) has some 
rocking motion. Splitting C16\\ddb C17 is an unnecessary complication. Also to
note is that this situation is present, although to lesser degrees, in the same 
position in other phenyl rings (C4 and C5, C13 and C14). This problem is 
exacerbated by all carbons subject to ISOR restraint in the refinement.
;
_vrf_PLAT602_WUF-11              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: This is a highly porous MOF with ca. 0.9 nm channels.
;
_vrf_PLAT733_WUF-11              
;
PROBLEM: Torsion Calc 90.0(11), Rep 90.00(1) ...... 9.90 s.u.-R
RESPONSE: ...
;
_vrf_PLAT084_WUF-11              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.30 Report
RESPONSE: The data presented here for this porous MOF has not been adjusted to 
account for electron density in the pores (it has not been subjected to the 
SQUEEZE routine). High wR2 values are typically seen in the diffraction 
statistics of such systems.
;
_vrf_PLAT161_WUF-11              
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for . N6 Check
RESPONSE: The positional parameters for N6 and N16 are fixed.
;
_vrf_PLAT162_WUF-11              
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for . N6 Check
RESPONSE: The positional parameters for N6 and N16 are fixed.
;
_vrf_PLAT163_WUF-11              
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for . N6 Check
RESPONSE: The positional parameters for N6 and N16 are fixed.
;
_vrf_PLAT241_WUF-11              
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O2 Check
RESPONSE: The  oxygen atoms (O2, O3, O10, O20) coordinating to zincs seem 
high compared to their heavier bonding partner. This is also true in reverse,
see _vrf_PLAT242_WUF-11.
;
_vrf_PLAT242_WUF-11              
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Zn1 Check
RESPONSE: The zinc atoms are low and this is typical of heavier atoms 
in a chain.
The carbons (C1, C2, C10, C11, C19) seem low as they bond to the coordinating 
oxygens mentioned in _vrf_PLAT241_WUF-11.
;
_vrf_PLAT260_WUF-11              
;
PROBLEM: Large Average Ueq of Residue Including Zn1 0.148 Check
RESPONSE: The atom type and occupancy is right.
;
_vrf_PLAT420_WUF-11              
;
PROBLEM: D-H Without Acceptor N6--H6A . Please Check
RESPONSE: Solvent atoms that would act as H-bond acceptors lie in the pores of 
the MOF and are unresolved.
;
_vrf_PLAT906_WUF-11              
;
PROBLEM: Large K Value in the Analysis of Variance ...... 8.784 Check
RESPONSE: The scale factors are far from being normal here. This is not 
untypical in this kind of structure. The data are presented without 
modification.
;
_vrf_PLAT911_WUF-11              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 7 Report
RESPONSE: This is likely to come from the method of collection (only \w-scans).
;
_vrf_PLAT915_WUF-11              
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage 88 %
RESPONSE: Refined as a perfect inversion twin. The low coverage
is likely to come from the method of collection (\w-scans).
;
_vrf_PLAT918_WUF-11              
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc). 16 Check
RESPONSE: Given the overall data quality for this sample, this is tolerable - 
there's not that many!
;
_vrf_PLAT939_WUF-11              
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S. 22.91 Check
RESPONSE: ...
;
_vrf_PLAT977_WUF-11              
;
PROBLEM: Check Negative Difference Density on H6 -0.40 eA-3
RESPONSE: This is the partial occupancy hydrogen needed to complete the 
disorder in the crystallographic model.
;
_exptl_crystal_recrystallization_method 
'Crystallized from reaction solution at 373 K'
_chemical_properties_physical    Moisture-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_WUF-12
_database_code_depnum_ccdc_archive 'CCDC 1944584'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-07-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            WUF-12
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H40 N4 O13 Zn4'
_chemical_formula_sum            'C51 H40 N4 O13 Zn4'
_chemical_formula_weight         1178.35
_chemical_absolute_configuration ?
_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 0.0181 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'
Zn Zn -1.5491 0.6778 '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      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   17.237(2)
_cell_length_b                   17.237(2)
_cell_length_c                   17.1207(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5086.5(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    808
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      50.6
_cell_measurement_theta_min      7.3
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.728
_exptl_absorpt_coefficient_mu    1.353
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ABSCOR
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    0.769
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21815
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        62.381
_diffrn_reflns_theta_max         62.381
_diffrn_reflns_theta_min         7.267
_diffrn_ambient_temperature      292.0
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
scan:
	Number of images: 65
	           Slice: 21.0000 - 183.5000
	     Image width: 2.5000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 42
	           Slice: 20.0000 - 125.0000
	     Image width: 2.5000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 36
	           Slice: 20.0000 - 110.0000
	     Image width: 2.5000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: 0.0000
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       ω-scans
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.816
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                2714
_reflns_number_total             4077
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_data_reduction        
'CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -1.032
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.511
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     173
_refine_ls_R_factor_all          0.1520
_refine_ls_R_factor_gt           0.1215
_refine_ls_restrained_S_all      1.507
_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          0.3428
_refine_ls_wR_factor_ref         0.3932
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7(2)
 0.3(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C28-C29
 1.5 with sigma of 0.02
 C25-C24
 1.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C27 \\sim C26 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(O10) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(O30) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C20)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C24) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C25) \\sim Ueq, : with sigma of 0.005
and sigma for terminal atoms of 0.01
5. Same fragment restrains
{C1, C2, C7, C6, C5} sigma for 1-2: 0.001, 1-3: 0.02
as
{C20, C21, C22, C23, C24}
{C1, C2, C7, C6, C5} sigma for 1-2: 0.001, 1-3: 0.02
as
{C29, C28, C27, C26, C25}
6. Others
 Fixed Sof: H6(0.5) N200(0.5) H200(0.5) C201(0.5) H20A(0.5) H20B(0.5)
 C203(0.5) H203(0.5) C204(0.5) H20C(0.5) H20D(0.5) H300(0.25) C301(0.25)
 H30A(0.25) H30B(0.25) C302(0.25) H302(0.25) C303(0.25) H30C(0.25) H30D(0.25)
 H26(0.5)
 Fixed Uiso: N200(0.2) H200(0.2) C201(0.2) H20A(0.2) H20B(0.2) C203(0.2)
 H203(0.2) C204(0.2) H20C(0.2) H20D(0.2) N300(0.2) H300(0.2) C301(0.2)
 H30A(0.2) H30B(0.2) C302(0.2) H302(0.2) C303(0.2) H30C(0.2) H30D(0.2) H26(0.2)
 Fixed X: N200(0.554669) H200(0.52346) C201(0.602301) H20A(0.568381)
 H20B(0.64031) C203(0.64523) H203(0.681901) C204(0.63131) H20C(0.65612)
 H20D(0.597509) N300(1.10614) H300(1.148951) C301(1.128751) H30A(1.08694)
 H30B(1.17514) C302(1.14575) H302(1.18842) C303(1.0998) H30C(1.10957)
 H30D(1.06033) H26(1.08123)
 Fixed Y: N200(0.642529) H200(0.633981) C201(0.71163) H20A(0.756479)
 H20B(0.71874) C203(0.7056) H203(0.74305) C204(0.64781) H20C(0.64563)
 H20D(0.61289) N300(0.393641) H300(0.39994) C301(0.37221) H30A(0.3873)
 H30B(0.40135) C302(0.287849) H302(0.2737) C303(0.233429) H30C(0.185221)
 H30D(0.246479) H26(0.41798)
 Fixed Z: N200(-0.179779) H200(-0.218019) C201(-0.198939) H20A(-0.20103) H20B(-
 0.15777) C203(-0.276619) H203(-0.28952) C204(-0.32639) H20C(-0.3699) H20D(-
 0.315) N300(0.434739) H300(0.459749) C301(0.356009) H30A(0.321261)
 H30B(0.34306) C302(0.34141) H302(0.311371) C303(0.371429) H30C(0.363041)
 H30D(0.39921) H26(0.437289)
7.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C22(H22), C23(H23), C27(H27)
7.b Fitted hexagon refined as free rotating group:
 C2(C7,C6,C5,C4,C3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1 Zn 0.93508(9) 0.43508(9) -0.05533(13) 0.0590(8) Uani 1 2 d S T P . .
Zn2 Zn 0.93397(9) 0.56603(9) -0.18461(15) 0.0690(8) Uani 1 2 d S T P . .
C1 C 0.7913(8) 0.5026(9) -0.1088(10) 0.087(5) Uani 1 1 d D U . . .
C2 C 0.7051(5) 0.5020(6) -0.1083(7) 0.098(5) Uani 1 1 d D U . . .
C7 C 0.6657(7) 0.5633(6) -0.1432(8) 0.116(6) Uani 1 1 d DG U . . .
H7 H 0.693218 0.604945 -0.163735 0.139 Uiso 1 1 calc R . . . .
C6 C 0.5852(7) 0.5622(6) -0.1474(7) 0.125(6) Uani 1 1 d DG U . . .
H6 H 0.558816 0.603110 -0.170789 0.150 Uiso 0.5 1 calc R . . A 1
C5 C 0.5441(5) 0.4999(7) -0.1167(8) 0.110(7) Uani 1 1 d DG U . . .
C4 C 0.5835(6) 0.4386(6) -0.0818(7) 0.106(5) Uani 1 1 d G U . . .
H4 H 0.555955 0.396956 -0.061234 0.127 Uiso 1 1 calc R . . . .
C3 C 0.6640(6) 0.4397(5) -0.0776(7) 0.088(4) Uani 1 1 d G U . . .
H3 H 0.690357 0.398789 -0.054179 0.105 Uiso 1 1 calc R . . . .
C20 C 1.000000 0.500000 0.0891(11) 0.075(6) Uani 1 4 d DS TU P . .
C21 C 1.000000 0.500000 0.1759(10) 0.088(7) Uani 1 4 d DS TU P . .
C22 C 1.0488(4) 0.5488(4) 0.2179(9) 0.126(7) Uani 1 2 d DS TU P . .
H22 H 1.082010 0.582010 0.191131 0.151 Uiso 1 2 calc RS T P . .
C23 C 1.0490(5) 0.5490(5) 0.2991(9) 0.152(8) Uani 1 2 d DS TU P . .
H23 H 1.082181 0.582181 0.325845 0.182 Uiso 1 2 calc RS T P . .
C24 C 1.000000 0.500000 0.3407(12) 0.116(9) Uani 1 4 d DS TU P . .
C29 C 1.000000 0.500000 0.6774(13) 0.165(10) Uani 1 4 d DS TU P . .
C28 C 1.000000 0.500000 0.5906(13) 0.233(11) Uani 1 4 d DS TU P . .
C27 C 1.0497(5) 0.4503(5) 0.5509(10) 0.190(9) Uani 1 2 d DS TU P I .
H27 H 1.082703 0.417297 0.578198 0.228 Uiso 1 2 calc RS T P . .
C26 C 1.0495(5) 0.4505(5) 0.4697(10) 0.181(9) Uani 1 2 d DS TU P . .
C25 C 1.000000 0.500000 0.4293(13) 0.156(10) Uani 1 4 d DS TU P I .
O10 O 1.000000 0.500000 -0.1204(9) 0.057(4) Uani 1 4 d S TU P . .
O1 O 0.8234(6) 0.4496(6) -0.0678(8) 0.092(3) Uani 1 1 d . U . . .
O20 O 0.9528(8) 0.4528(8) 0.0551(10) 0.099(4) Uani 1 2 d S TU P . .
O2 O 0.8272(7) 0.5494(7) -0.1507(8) 0.098(3) Uani 1 1 d . U . . .
O30 O 0.9471(13) 0.5529(13) -0.2992(18) 0.194(8) Uani 1 2 d S TU P . .
N200 N 0.554669 0.642529 -0.179779 0.200 Uiso 0.5 1 d . . . B 2
H200 H 0.523460 0.633981 -0.218019 0.200 Uiso 0.5 1 d . . . C 2
C201 C 0.602301 0.711630 -0.198939 0.200 Uiso 0.5 1 d . U . B 2
H20A H 0.568381 0.756479 -0.201030 0.200 Uiso 0.5 1 d . . . D 2
H20B H 0.640310 0.718740 -0.157770 0.200 Uiso 0.5 1 d . . . E 2
C203 C 0.645230 0.705600 -0.276619 0.200 Uiso 0.5 1 d . U . B 2
H203 H 0.681901 0.743050 -0.289520 0.200 Uiso 0.5 1 d . . . F 2
C204 C 0.631310 0.647810 -0.326390 0.200 Uiso 0.5 1 d . U . B 2
H20C H 0.656120 0.645630 -0.369900 0.200 Uiso 0.5 1 d . . . G 2
H20D H 0.597509 0.612890 -0.315000 0.200 Uiso 0.5 1 d . . . H 2
N300 N 1.106140 0.393641 0.434739 0.200 Uiso 0.5 1 d S T P I -1
H300 H 1.148951 0.399940 0.459749 0.200 Uiso 0.25 1 d . . . J -1
C301 C 1.128750 0.372210 0.356009 0.200 Uiso 0.25 1 d . U . I -1
H30A H 1.086941 0.387300 0.321261 0.200 Uiso 0.25 1 d . . . K -1
H30B H 1.175140 0.401350 0.343060 0.200 Uiso 0.25 1 d . . . L -1
C302 C 1.145750 0.287849 0.341410 0.200 Uiso 0.25 1 d . U . I -1
H302 H 1.188419 0.273700 0.311371 0.200 Uiso 0.25 1 d . . . M -1
C303 C 1.099800 0.233429 0.371429 0.200 Uiso 0.25 1 d . U . I -1
H30C H 1.109570 0.185221 0.363041 0.200 Uiso 0.25 1 d . . . N -1
H30D H 1.060329 0.246479 0.399210 0.200 Uiso 0.25 1 d . . . O -1
H26 H 1.081230 0.417980 0.437289 0.200 Uiso 1 2 d . . . P 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
Zn1 O10 1.935(9) . ?
Zn1 O1 1.953(10) . ?
Zn1 O1 1.953(10) 8_545 ?
Zn1 O20 1.939(17) . ?
Zn2 O10 1.950(9) . ?
Zn2 O2 1.952(11) . ?
Zn2 O2 1.952(11) 7_665 ?
Zn2 O30 1.99(3) . ?
C1 C2 1.486(14) . ?
C1 O1 1.277(17) . ?
C1 O2 1.244(17) . ?
C2 C7 1.3900 . ?
C2 C3 1.3900 . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C6 N200 1.582(8) . ?
C5 C5 1.519(18) 2_665 ?
C5 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C20 C21 1.486(14) . ?
C20 O20 1.29(2) . ?
C20 O20 1.29(2) 2_765 ?
C21 C22 1.3900(14) 2_765 ?
C21 C22 1.3899(14) . ?
C22 H22 0.9300 . ?
C22 C23 1.3900(14) . ?
C23 H23 0.9300 . ?
C23 C24 1.3901(14) . ?
C24 C25 1.52(2) . ?
C29 C28 1.486(14) . ?
C29 O30 1.35(3) 1_556 ?
C29 O30 1.35(3) 2_766 ?
C28 C27 1.3901(14) . ?
C28 C27 1.3901(14) 2_765 ?
C27 H27 0.9300 . ?
C27 C26 1.3900(14) . ?
C26 C25 1.3900(14) . ?
C26 N300 1.508(15) . ?
C26 H26 0.960(16) . ?
N200 H200 0.86007(8) . ?
N200 C201 1.48332(19) . ?
C201 H20A 0.96990(13) . ?
C201 H20B 0.97008(8) . ?
C201 C203 1.52547(13) . ?
C203 H203 0.93004(12) . ?
C203 C204 1.33262(11) . ?
C204 H20C 0.85975(8) . ?
C204 H20D 0.86008(11) . ?
N300 H300 0.86002(8) . ?
N300 C301 1.45092(13) . ?
C301 H30A 0.97000(9) . ?
C301 H30B 0.96996(11) . ?
C301 C302 1.5042(2) . ?
C302 H302 0.92999(9) . ?
C302 C303 1.33091(16) . ?
C303 H30C 0.85991(11) . ?
C303 H30D 0.86004(9) . ?

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
O10 Zn1 O1 115.6(4) . . ?
O10 Zn1 O1 115.6(4) . 8_545 ?
O10 Zn1 O20 112.3(7) . . ?
O1 Zn1 O1 103.9(7) . 8_545 ?
O20 Zn1 O1 104.0(5) . . ?
O20 Zn1 O1 104.0(5) . 8_545 ?
O10 Zn2 O2 107.3(4) . 7_665 ?
O10 Zn2 O2 107.3(4) . . ?
O10 Zn2 O30 115.1(10) . . ?
O2 Zn2 O2 100.8(7) . 7_665 ?
O2 Zn2 O30 112.6(6) . . ?
O2 Zn2 O30 112.6(6) 7_665 . ?
O1 C1 C2 115.2(13) . . ?
O2 C1 C2 120.2(13) . . ?
O2 C1 O1 124.5(14) . . ?
C7 C2 C1 118.8(9) . . ?
C7 C2 C3 120.0 . . ?
C3 C2 C1 121.1(9) . . ?
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 . . ?
C7 C6 N200 109.8(7) . . ?
C5 C6 H6 120.0 . . ?
C5 C6 N200 129.8(7) . . ?
C6 C5 C5 120.5(13) . 2_665 ?
C4 C5 C6 120.0 . . ?
C4 C5 C5 119.4(13) . 2_665 ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
O20 C20 C21 116.9(11) 2_765 . ?
O20 C20 C21 116.9(11) . . ?
O20 C20 O20 126(2) . 2_765 ?
C22 C21 C20 121.1(8) . . ?
C22 C21 C20 121.1(8) 2_765 . ?
C22 C21 C22 117.8(16) . 2_765 ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.3(13) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(15) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C23 118.4(19) . 2_765 ?
C23 C24 C25 120.8(9) 2_765 . ?
C23 C24 C25 120.8(9) . . ?
O30 C29 C28 107.3(16) 1_556 . ?
O30 C29 C28 107.3(16) 2_766 . ?
O30 C29 O30 145(3) 2_766 1_556 ?
C27 C28 C29 119.3(9) 2_765 . ?
C27 C28 C29 119.3(9) . . ?
C27 C28 C27 121.4(18) 2_765 . ?
C28 C27 H27 120.5 . . ?
C28 C27 C26 119.0(14) . . ?
C26 C27 H27 120.5 . . ?
C27 C26 N300 113.1(7) . . ?
C27 C26 H26 125.0(10) . . ?
C25 C26 C27 120.1(15) . . ?
C25 C26 N300 126.8(11) . . ?
C25 C26 H26 114.9(12) . . ?
N300 C26 H26 11.9(3) . . ?
C26 C25 C24 119.8(10) . . ?
C26 C25 C24 119.9(10) 2_765 . ?
C26 C25 C26 120.3(19) . 2_765 ?
Zn1 O10 Zn1 109.7(7) 2_765 . ?
Zn1 O10 Zn2 108.95(6) . . ?
Zn1 O10 Zn2 108.95(6) 2_765 . ?
Zn1 O10 Zn2 108.95(6) . 2_765 ?
Zn1 O10 Zn2 108.95(6) 2_765 2_765 ?
Zn2 O10 Zn2 111.3(7) . 2_765 ?
C1 O1 Zn1 125.3(10) . . ?
C20 O20 Zn1 129.7(14) . . ?
C1 O2 Zn2 137.3(10) . . ?
C29 O30 Zn2 117(2) 1_554 . ?
C6 N200 H200 108.9(5) . . ?
C201 N200 C6 126.6(5) . . ?
C201 N200 H200 108.385(5) . . ?
N200 C201 H20A 108.331(1) . . ?
N200 C201 H20B 108.335(4) . . ?
N200 C201 C203 113.990(1) . . ?
H20A C201 H20B 109.464(1) . . ?
C203 C201 H20A 108.333(3) . . ?
C203 C201 H20B 108.328(8) . . ?
C201 C203 H203 119.3 . . ?
C204 C203 C201 121.404(5) . . ?
C204 C203 H203 119.294(6) . . ?
C203 C204 H20C 119.811(6) . . ?
C203 C204 H20D 120.004(7) . . ?
H20C C204 H20D 120.2 . . ?
C26 N300 H300 106.0(4) . . ?
C301 N300 C26 135.1(6) . . ?
C301 N300 H300 105.321(6) . . ?
N300 C301 H30A 107.574(8) . . ?
N300 C301 H30B 107.573(1) . . ?
N300 C301 C302 116.924(1) . . ?
H30A C301 H30B 109.476(4) . . ?
C302 C301 H30A 107.579(3) . . ?
C302 C301 H30B 107.578(2) . . ?
C301 C302 H302 120.0 . . ?
C303 C302 C301 120.080(2) . . ?
C303 C302 H302 119.956(2) . . ?
C302 C303 H30C 120.002(2) . . ?
C302 C303 H30D 119.998(1) . . ?
H30C C303 H30D 120.000(1) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7(2)
2 0.3(2)

# start Validation Reply Form
_vrf_PLAT414_WUF-12              
;
PROBLEM: Short Intra D-H..H-X H26 ..H300 1.26 Ang.
RESPONSE: H300 is part of the implanted tag group. This distance is
ok given the tag group is only input to complete the model.
;
_vrf_PLAT602_WUF-12              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: This is a highly porous MOF with ca. 0.9 nm channels.
;
_vrf_PLAT029_WUF-12              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.973 Why?
RESPONSE: As the MOF does not diffract well we have tried to use all the data
we can. This is a little low but any higher requires further truncation of the
data so we have compromised.
;
_vrf_PLAT082_WUF-12              
;
PROBLEM: High R1 Value .................................. 0.12 Report
RESPONSE: This is not unexpected. The data presented here for this porous MOF 
has not been adjusted to account for electron density in the pores (it has not 
been subjected to the SQUEEZE routine). High R1 and wR2 values are typically 
seen in the diffraction statistics of such systems.
;
_vrf_PLAT161_WUF-12              
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for . N200 Check
RESPONSE: The coordinates for the pendant tag groups (N200, C201, C203, 
C204, N300, C301, C302 and C303) are implanted in the structure in fixed
positions.
;
_vrf_PLAT162_WUF-12              
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for . N200 Check
RESPONSE: The coordinates for the pendant tag groups (N200, C201, C203, 
C204, N300, C301, C302 and C303) are implanted in the structure in fixed
positions.
;
_vrf_PLAT163_WUF-12              
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for . N200 Check
RESPONSE: The coordinates for the pendant tag groups (N200, C201, C203, 
C204, N300, C301, C302 and C303) are implanted in the structure in fixed
positions.
;
_vrf_PLAT220_WUF-12              
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 3.1 Ratio
RESPONSE: All carbons and oxygens require ISOR to provide reasonable ellipsoids.
We are not making claims on metric data in this structure. Rather the 
determination of gross structure and interpenetration. 
;
_vrf_PLAT241_WUF-12              
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O1 Check
RESPONSE: The  oxygen atoms (O1, O2 and O20) coordinating to zincs seem 
high compared to their heavier bonding partner. This is also true in reverse,
see _vrf_PLAT242_WUF-12.
;
_vrf_PLAT242_WUF-12              
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Zn1 Check
RESPONSE: The zinc atoms are low and this is typical of heavier atoms 
in a chain.
C20 seems low as it is bonded to O20 (coordinating to zinc), which is low.
C6 and C24 are quaternary.
;
_vrf_PLAT260_WUF-12              
;
PROBLEM: Large Average Ueq of Residue Including Zn1 0.120 Check
RESPONSE: There is considerable motion indicated by the ellipsoids. The data
was recorded at room temp. 
;
_vrf_PLAT420_WUF-12              
;
PROBLEM: D-H Without Acceptor N200--H200 . Please Check
RESPONSE: Solvent atoms that would act as H-bond acceptors lie in the pores of 
the MOF and are unresolved.
;
_vrf_PLAT751_WUF-12              
;
PROBLEM: Bond Calc 0.96000, Rep 0.960(16) ...... Senseless s.u.
RESPONSE: ...
;
_vrf_PLAT752_WUF-12              
;
PROBLEM: Angle Calc 125.00, Rep 125.0(10) ...... Senseless s.u.
RESPONSE: ...
;
_vrf_PLAT906_WUF-12              
;
PROBLEM: Large K Value in the Analysis of Variance ...... 2.929 Check
RESPONSE: Yes! The values do settle.
;
_vrf_PLAT911_WUF-12              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.575 54 Report
RESPONSE: This is likely to come from the method of collection (only \w-scans).
;
_vrf_PLAT913_WUF-12              
;
PROBLEM: Missing # of Very Strong Reflections in FCF .... 4 Note
RESPONSE: Possibly behind the beam stop. 
;
_vrf_PLAT918_WUF-12              
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) . 22 Check
RESPONSE: Given the overall data quality for this sample, this is tolerable - 
there's not that many!
;
_vrf_PLAT939_WUF-12              
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S. 27.68 Check
RESPONSE: The data are just not that great and consistent. There are probably 
some outliers and these need to be accepted here.
;
_vrf_PLAT973_WUF-12              
;
PROBLEM: Check Calcd Positive Resid. Density on Zn1 1.19 eA-3
RESPONSE: Zn1 and Zn2 (1.06 eA-3) have positive residual density. Both are
correctly assigned atoms types. This is an artifact of the data from this kind 
of challenging sample.
;
_vrf_PLAT977_WUF-12              
;
PROBLEM: Check Negative Difference Density on H23 -0.39 eA-3
RESPONSE: The correct AFIX instructions are used. Negative Difference Density 
is also seen on H26 (-0.54 eA-3) and H27 (-0.35 eA-3). H26 is possibly larger
because this is part of a disorder with an amine group.
;
_vrf_PLAT978_WUF-12              
;
PROBLEM: Number C-C Bonds with Positive Residual Density. 0 Info
RESPONSE: This is not high quality data and that has to be accepted as
part of determining and refining the structures of highly porous MOFs
with large channels.
;
_vrf_THETM01_WUF-12              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength =    0.5747
RESPONSE: This is very close. The data is truncated to pproximately this value.
;
_vrf_PLAT049_WUF-12              
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.7694 Check 
RESPONSE: Expected for a MOF with this porosity.
;
_vrf_PLAT084_WUF-12              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: The data presented here for this porous MOF has not been adjusted to 
account for electron density in the pores (it has not been subjected to the 
SQUEEZE routine). High wR2 values are typically seen in the diffraction 
statistics of such systems.
;
_vrf_PLAT341_WUF-12              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01789 Ang.  
RESPONSE: This is a low resolution and low precision structure due to the nature
of the sample. 
;
_vrf_PLAT910_WUF-12              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Reflections (h k l) 1 6 0, 1 5 0, 2 5 0, 3 4 0, 0 0 6, 3 3 0, 4 5 0 
and 0 6 2 are omitted. Also the SHEL command has been used.

;
_vrf_PLAT934_WUF-12              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          2 Check 
RESPONSE: As noted, the data are not great and this small number of outliers 
can be tolerated.
;
_exptl_crystal_recrystallization_method 
'Crystallized from reaction solution at 100 degrees Celcius'
_chemical_properties_physical    Moisture-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_wuf14
_database_code_depnum_ccdc_archive 'CCDC 1944586'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            WUF-14
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.33(C139.5 H109.5 N9 O42 Zn12), 1.5(H2 O1)'
_chemical_formula_sum            'C46.50 H39.50 N3 O15.50 Zn4'
_chemical_formula_weight         1149.77
_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 0.0181 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'
Zn Zn -1.5491 0.6778 '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      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m'
_space_group_name_Hall           '-R 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   24.106(3)
_cell_length_b                   24.106(3)
_cell_length_c                   30.383(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15290(3)
_cell_formula_units_Z            6.00012
_cell_measurement_reflns_used    3544
_cell_measurement_temperature    292
_cell_measurement_theta_max      50.3
_cell_measurement_theta_min      7.2
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.686
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.749
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3501
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Crystallized from reaction solution at 373 K'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1332
_diffrn_reflns_av_unetI/netI     0.0833
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24808
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        50.411
_diffrn_reflns_theta_max         50.411
_diffrn_reflns_theta_min         7.211
_diffrn_ambient_temperature      292.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
scan:
	Number of images: 42
	           Slice: 41.0000 - 191.0000
	     Image width: 3.5000
	        Exp time: 60.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: -0.0228
scan:
	Number of images: 28
	           Slice: 21.0000 - 121.0000
	     Image width: 3.5000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: -0.0228
scan:
	Number of images: 25
	           Slice: 20.0000 - 110.0000
	     Image width: 3.5000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: -0.0228
scan:
	Number of images: 25
	           Slice: 20.0000 - 110.0000
	     Image width: 3.5000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 270.0000
	             XTD: 127.4000
	          2theta: -0.0228
scan:
	Number of images: 25
	           Slice: 20.0000 - 110.0000
	     Image width: 3.5000
	        Exp time: 120.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 54.0000
	             Phi: 180.0000
	             XTD: 127.4000
	          2theta: -0.0228
;
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  'Rigaku Spider'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1324
_reflns_number_total             1942
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 rc14 (Rigaku, 2009)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.115
_refine_diff_density_min         -1.476
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.438
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.1289
_refine_ls_restrained_S_all      1.415
_refine_ls_shift/su_max          0.001
_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          0.3677
_refine_ls_wR_factor_ref         0.3934
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-C4
 1.44 with sigma of 0.01
 C9-C8 = C9-C10 = C11-C10
 1.38 with sigma of 0.02
 N1-C21 = N1-C20
 1.44 with sigma of 0.02
 C20-C4
 2.515 with sigma of 0.04
 C21-C4
 2.515 with sigma of 0.04
 C21-C20
 2.515 with sigma of 0.04
 C9_$1-C5 \\sim C5-C9
 with sigma of 0.0005
 N1-C20 \\sim N1-C21
 with sigma of 0.02
 C4-C21 \\sim C21-C20
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C12) \\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: H1W(0.33334) N1(0.5) C3(0.5) H3(0.5) C4(0.5) C6(0.5) H6(0.5)
 C7(0.5) H7(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C21(0.25) H21A(0.25)
 H21B(0.25) H21C(0.25) H4WA(0.08333) H4WB(0.08333) H3W(0.33333)
 Fixed Uiso: O3W(0.2) O4W(0.2) H4WA(0.2) H4WB(0.2) H3W(0.2)
 Fixed X: H1W(0.69546) H20A(0.57821) H20B(0.56142) H20C(0.51342) H21A(0.41897)
 H21B(0.452089) H21C(0.44183) O3W(0.33333) H4WA(0.368191) H4WB(0.34302)
 H3W(0.362121)
 Fixed Y: H1W(0.33333) H20A(0.57522) H20B(0.62958) H20C(0.56673)
 H21A(0.512321) H21B(0.586809) H21C(0.54325) O3W(0.66667) H4WA(0.70034)
 H4WB(0.65044) H3W(0.66667)
 Fixed Z: H1W(0.661971) H20A(0.54191) H20B(0.548981) H20C(0.524) H21A(0.58014)
 H21B(0.58577) H21C(0.62679) O3W(0.738) H4WA(0.660131) H4WB(0.68809) H3W(0.7576)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C9(H9), C10(H10)
5.b Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
;
_atom_sites_solution_hydrogens   mixed
_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
Zn1 Zn 0.666667 0.333333 0.57670(11) 0.0629(15) Uani 1 6 d S T P . .
Zn2 Zn 0.62351(5) 0.37649(5) 0.48822(6) 0.0571(12) Uani 1 2 d S T P . .
O1 O 0.6213(5) 0.3787(5) 0.5901(5) 0.171(8) Uani 1 2 d S T P . .
O1W O 0.666667 0.333333 0.6452(17) 0.27(2) Uiso 1 6 d S T P . .
H1W H 0.695460 0.333330 0.661971 0.405 Uiso 0.3333 1 d R . . A -1
O2 O 0.5893(3) 0.4107(3) 0.5335(4) 0.088(4) Uani 1 2 d S T P . .
O3 O 0.4384(4) 0.6537(5) 0.7855(3) 0.093(3) Uani 1 1 d . . . . .
O4 O 0.666667 0.333333 0.5103(5) 0.050(5) Uani 1 6 d S T P . .
N1 N 0.5148(15) 0.5552(14) 0.5881(10) 0.227(18) Uiso 0.5 1 d D . . . .
C1 C 0.5920(6) 0.4080(6) 0.5729(8) 0.112(8) Uani 1 2 d S TU P B .
C2 C 0.5657(4) 0.4343(4) 0.6011(5) 0.101(8) Uani 1 2 d S TU P . .
C3 C 0.5532(7) 0.4801(3) 0.5832(4) 0.088(11) Uani 0.5 1 d G U . B -1
H3 H 0.563254 0.492328 0.553984 0.105 Uiso 0.5 1 calc R . . B -1
C4 C 0.5258(5) 0.5075(4) 0.6091(6) 0.089(12) Uani 0.5 1 d DG U . B -1
C5 C 0.5108(3) 0.4892(3) 0.6529(5) 0.102(8) Uani 1 2 d DGS TU P B .
C6 C 0.5232(7) 0.4435(3) 0.6707(4) 0.107(12) Uani 0.5 1 d G U . B -1
H6 H 0.513187 0.431203 0.699994 0.128 Uiso 0.5 1 calc R . . B -1
C7 C 0.5507(6) 0.4160(3) 0.6448(6) 0.108(13) Uani 0.5 1 d G U . B -1
H7 H 0.559002 0.385391 0.656784 0.130 Uiso 0.5 1 calc R . . B -1
C8 C 0.4830(5) 0.5170(5) 0.6845(7) 0.100(7) Uani 1 2 d DS TU P . .
C9 C 0.4211(9) 0.4829(9) 0.6991(8) 0.200(12) Uani 1 1 d D U . . .
H9 H 0.395682 0.440724 0.689843 0.240 Uiso 1 1 calc R . . . .
C10 C 0.3948(8) 0.5095(8) 0.7275(7) 0.172(10) Uani 1 1 d D U . . .
H10 H 0.351786 0.484811 0.735171 0.207 Uiso 1 1 calc R . . . .
C11 C 0.4294(5) 0.5706(5) 0.7446(7) 0.084(6) Uani 1 2 d DS TU P . .
C12 C 0.4039(5) 0.5961(5) 0.7741(7) 0.078(6) Uani 1 2 d S TU P . .
C20 C 0.5435(15) 0.5859(15) 0.5464(9) 0.129(12) Uiso 0.5 1 d D U . B .
H20A H 0.578210 0.575220 0.541910 0.194 Uiso 0.5 1 d R . . . .
H20B H 0.561420 0.629580 0.548981 0.194 Uiso 0.5 1 d R . . . .
H20C H 0.513420 0.566730 0.524000 0.194 Uiso 0.5 1 d R . . . .
C21 C 0.4520(7) 0.5480(7) 0.5953(14) 0.23(3) Uiso 0.5 2 d DS TU P B .
H21A H 0.418970 0.512321 0.580140 0.346 Uiso 0.25 1 d R . . C -1
H21B H 0.452089 0.586809 0.585770 0.346 Uiso 0.25 1 d R . . D -1
H21C H 0.441830 0.543250 0.626790 0.346 Uiso 0.25 1 d R . . E -1
O3W O 0.333330 0.666670 0.738000 0.200 Uiso 1 6 d S T P . .
O4W O 0.333333 0.666667 0.666667 0.200 Uiso 1 12 d S T P . .
H4WA H 0.368191 0.700340 0.660131 0.200 Uiso 0.0833 1 d . . . F -1
H4WB H 0.343020 0.650440 0.688090 0.200 Uiso 0.0833 1 d . . . G -1
H3W H 0.362121 0.666670 0.757600 0.200 Uiso 0.3333 1 d . . . H -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
Zn1 O1 1.937(19) 3_665 ?
Zn1 O1 1.937(19) 2_655 ?
Zn1 O1 1.937(19) . ?
Zn1 O1W 2.08(5) . ?
Zn1 O4 2.018(15) . ?
Zn2 O2 1.983(11) . ?
Zn2 O3 1.961(10) 35_544 ?
Zn2 O3 1.961(10) 14_654 ?
Zn2 O4 1.923(5) . ?
O1 C1 1.33(2) . ?
O1W H1W 0.86(3) . ?
O2 C1 1.20(2) . ?
O3 C12 1.260(11) . ?
N1 C4 1.452(10) . ?
N1 C20 1.457(14) . ?
N1 C21 1.451(14) . ?
C1 C2 1.39(3) . ?
C2 C3 1.390(9) . ?
C2 C7 1.390(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(3) . ?
C4 C5 1.3900(14) . ?
C5 C6 1.390(3) . ?
C5 C8 1.51(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(14) 22_665 ?
C8 C9 1.368(14) . ?
C9 H9 0.9300 . ?
C9 C10 1.403(15) . ?
C10 H10 0.9300 . ?
C10 C11 1.380(14) . ?
C11 C12 1.39(3) . ?
C20 H20A 1.00(3) . ?
C20 H20B 0.92(3) . ?
C20 H20C 0.93(3) . ?
C21 H21A 0.95(2) . ?
C21 H21B 0.98(2) . ?
C21 H21C 0.98(4) . ?
O3W H3W 0.91449(7) . ?
O4W H4WA 0.84990(9) . ?
O4W H4WB 0.85004(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 115.7(4) 3_665 2_655 ?
O1 Zn1 O1 115.7(4) 3_665 . ?
O1 Zn1 O1 115.7(4) 2_655 . ?
O1 Zn1 O1W 77.9(5) 3_665 . ?
O1 Zn1 O1W 77.9(5) . . ?
O1 Zn1 O1W 77.9(5) 2_655 . ?
O1 Zn1 O4 102.1(5) 3_665 . ?
O1 Zn1 O4 102.1(5) 2_655 . ?
O1 Zn1 O4 102.1(5) . . ?
O4 Zn1 O1W 180.000(14) . . ?
O3 Zn2 O2 104.1(4) 35_544 . ?
O3 Zn2 O2 104.1(4) 14_654 . ?
O3 Zn2 O3 107.3(6) 14_654 35_544 ?
O4 Zn2 O2 115.7(6) . . ?
O4 Zn2 O3 112.5(3) . 14_654 ?
O4 Zn2 O3 112.5(3) . 35_544 ?
C1 O1 Zn1 144.7(15) . . ?
Zn1 O1W H1W 126(3) . . ?
C1 O2 Zn2 128.6(15) . . ?
C12 O3 Zn2 131.4(10) . 9_565 ?
Zn2 O4 Zn1 110.4(4) 24 . ?
Zn2 O4 Zn1 110.4(4) . . ?
Zn2 O4 Zn1 110.4(4) 3_665 . ?
Zn2 O4 Zn2 108.5(4) 24 3_665 ?
Zn2 O4 Zn2 108.5(4) 24 . ?
Zn2 O4 Zn2 108.5(4) 3_665 . ?
C4 N1 C20 124(2) . . ?
C21 N1 C4 115.5(17) . . ?
C21 N1 C20 113.3(17) . . ?
O1 C1 C2 119(2) . . ?
O2 C1 O1 118(2) . . ?
O2 C1 C2 123(2) . . ?
C3 C2 C1 116.7(14) . . ?
C3 C2 C7 120.0(6) . . ?
C7 C2 C1 123.3(16) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.00(15) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 N1 116.6(15) . . ?
C3 C4 C5 120.01(18) . . ?
C5 C4 N1 123.4(15) . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C8 124.8(12) . . ?
C6 C5 C8 115.1(13) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.00(8) . . ?
C7 C6 H6 120.0 . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C5 122.2(11) . . ?
C9 C8 C5 122.2(11) 22_665 . ?
C9 C8 C9 116(2) 22_665 . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 122.1(19) . . ?
C10 C9 H9 119.0 . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.2(17) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 C10 113.4(19) . 22_665 ?
C10 C11 C12 123.2(10) . . ?
C10 C11 C12 123.2(10) 22_665 . ?
O3 C12 O3 123.6(17) . 22_665 ?
O3 C12 C11 118.1(9) . . ?
O3 C12 C11 118.1(9) 22_665 . ?
N1 C20 H20A 104(2) . . ?
N1 C20 H20B 110(3) . . ?
N1 C20 H20C 109(3) . . ?
H20A C20 H20B 109(3) . . ?
H20A C20 H20C 108(3) . . ?
H20B C20 H20C 116(3) . . ?
N1 C21 N1 71(3) 22_665 . ?
N1 C21 H21A 51.1(11) 22_665 . ?
N1 C21 H21A 113(4) . . ?
N1 C21 H21B 153(4) 22_665 . ?
N1 C21 H21B 109.7(13) . . ?
N1 C21 H21C 110(2) . . ?
N1 C21 H21C 97.6(18) 22_665 . ?
H21A C21 H21B 109(3) . . ?
H21A C21 H21C 108.7(19) . . ?
H21B C21 H21C 106(4) . . ?
H4WA O4W H4WB 104.509(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_THETM01_wuf14               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The sample does not diffract to 0.55.
;
_vrf_RINTA01_wuf14               
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: See _vrf_PLAT020_WUF-14.
;
_vrf_PLAT602_wuf14               
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: This porous MOF has large channels. Large voids are expected.
;
_vrf_PLAT020_wuf14               
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.133 Report
RESPONSE: This was the best Rint achieved in processing in R-3 sub groups.
;
_vrf_PLAT049_wuf14               
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 ......... 0.7428 Check
RESPONSE: Expected for a MOF with this porosity.
;
_vrf_PLAT082_wuf14               
;
PROBLEM: High R1 Value .................................. 0.13 Report
RESPONSE: Not unexpected. The data for this porous MOF are typical of such 
systems -weak and a bit diffuse. It has enabled us to determine the type of 
interpenetration. Also, the data has not been adjusted to account for electron
density in the pores (it has not been subjected to the SQUEEZE routine). High 
R1 and wR2 values are typically seen in the diffraction statistics of such 
systems.
;
_vrf_PLAT084_wuf14               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.39 Report
RESPONSE: The data are weak and not adjusted to 
account for electron density in the pores (it has not been subjected to the 
SQUEEZE routine). High wR2 values are typically seen in the diffraction 
statistics of such systems.
;
_vrf_PLAT201_wuf14               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE: This is a water ligand to Zn1 (O1W). This did not behave well to 
anisotropic refinement (Ueq 0.302) so it was left isotropic. 
;
_vrf_PLAT202_wuf14               
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent ......... 2 Check
O3W O4W
RESPONSE: These are water molecules on special positions in the lattice.
;
_vrf_PLAT213_wuf14               
;
PROBLEM: Atom C2 has ADP max/min Ratio ..... 3.4 prolat
RESPONSE: Many carbon atoms are near prolate even with restraints.
;
_vrf_PLAT220_wuf14               
;
PROBLEM: Non-Solvent Resd 1 O Ueq(max)/Ueq(min) Range 5.4 Ratio
RESPONSE: Many atoms are near prolate even with restraints.
;
_vrf_PLAT241_wuf14               
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O1 Check
RESPONSE: O1 coordinates to zinc and seems high compared to the heavier bonding 
partner. C9 and C10 are the other carbons in the phenyl ring with C8 and C11.
C8 and C11 have low 'MainMol' values, see _vrf_PLAT242_wuf14. C9 and C10 look
as if they should be split. This was tried and did not lead to any improvement.
;
_vrf_PLAT242_wuf14               
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Zn1 Check
RESPONSE: Zn1 is low and this is typical of heavier atoms in a chain.
C8 and C11 are quaternary in the same phenyl ring. Quaternaries are typically 
lower. 
;
_vrf_PLAT250_wuf14               
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.1 Note
RESPONSE: Yes quite a few atoms have their ellipsoids orientated the same way.
Mostly, in the phenyl rings. That can indicate a quite reasonable tilting 
motion rather than some sort of data error. 
;
_vrf_PLAT260_wuf14               
;
PROBLEM: Large Average Ueq of Residue Including Zn1 0.104 Check
RESPONSE: There is considerable motion indicated by the ellipsoids.
The data was recorded at room temperature.
;
_vrf_PLAT341_wuf14               
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02286 Ang.
RESPONSE: This is a low resolution and low precision structure due to the nature
of the sample.
;
_vrf_PLAT906_wuf14               
;
PROBLEM: Large K Value in the Analysis of Variance ...... 33.051 Check
RESPONSE:  These are very large and indicates poor data in the first few groups
(33.051-->4.263-->2.269). No action is being taken - the 
data has enabled the mode of interpenetration to be determined. 
;
_vrf_PLAT910_wuf14               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: The SHEL command has been used (8 1).
;
_vrf_PLAT918_wuf14               
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc). 2 Check
RESPONSE: Possibly behind the beam stop. There is only a small number so it 
does not look like a systematic error. Given the data quality, this is 
tolerable.
;
_vrf_PLAT975_wuf14               
;
PROBLEM: Check Calcd Resid. Dens. 0.74A From O2 0.46 eA-3
RESPONSE: O2 is a carboxylate oxygen coordinating to zinc. At this distance and 
electron density, one might expect a hydrogen atom. This residual density is 
clearly artifactual. This should not be a hydrogen attached to this oxygen.
;
_vrf_PLAT978_wuf14               
;
PROBLEM: Number C-C Bonds with Positive Residual Density. 0 Info
RESPONSE: This is not high quality data and that has to be accepted
as part of determining and refining the structures of highly porous MOFs
with large channels.
;
# end Validation Reply Form
_chemical_properties_physical    Moisture-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_WUF-13
_database_code_depnum_ccdc_archive 'CCDC 1944585'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2019-11-19 downloaded from the CCDC.
;
_audit_creation_date             2019-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            WUF-13
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H47 N4 O13 Zn4'
_chemical_formula_sum            'C60 H47 N4 O13 Zn4'
_chemical_formula_weight         1293.49
_chemical_absolute_configuration .
_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 0.0181 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'
Zn Zn -1.5491 0.6778 '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      tetragonal
_space_group_IT_number           113
_space_group_name_H-M_alt        'P -4 21 m'
_space_group_name_Hall           'P -4 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'

_cell_length_a                   17.2000(12)
_cell_length_b                   17.2000(12)
_cell_length_c                   17.2000(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5088.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4101
_cell_measurement_temperature    292
_cell_measurement_theta_max      54.1
_cell_measurement_theta_min      2.6
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.844
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8985
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        51.040
_diffrn_reflns_theta_max         51.040
_diffrn_reflns_theta_min         5.752
_diffrn_ambient_temperature      292.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
scan:
	Number of images: 36
	           Slice: 20.0000 - 200.0000
	     Image width: 5.0000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
scan:
	Number of images: 72
	           Slice: 20.0000 - 200.0000
	     Image width: 2.5000
	        Exp time: 180.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: 0.0000
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.987
_reflns_number_gt                1776
_reflns_number_total             2768
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.150
_refine_ls_abs_structure_details 
;
 Flack x determined using 534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.43(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.453
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2768
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.1374
_refine_ls_restrained_S_all      1.402
_refine_ls_shift/su_max          0.001
_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          0.3492
_refine_ls_wR_factor_ref         0.3919
_refine_special_details          'Refined as a 3-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.746(11)
 0.144(8) 0.110(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C20-O21
 1.3 with sigma of 0.02
 C20_$1-O21_$1
 1.3 with sigma of 0.02
 C8_$2-C6_$2
 2.4 with sigma of 0.02
 C13_$1-C13
 2.4 with sigma of 0.02
 C15-C13
 2.4 with sigma of 0.02
 C13-C13_$1
 2.4 with sigma of 0.02
 C12-C11
 1.5 with sigma of 0.02
 C14_$1-C12
 2.4 with sigma of 0.02
 C14-C12
 2.4 with sigma of 0.02
 C14_$1-C14
 2.4 with sigma of 0.02
 C18_$1-C19 = C18_$1-C17_$1 = C16-C17_$1 = C16-C17 = C18-C17 = C18-C19
 1.38 with sigma of 0.02
 C18-C16 = C18_$1-C16 = C18-C18_$1
 2.4 with sigma of 0.02
 C20-C19
 1.5 with sigma of 0.02
 C15-C14 = C14-C13 = C13-C12
 1.38 with sigma of 0.02
4. Restrained planarity
 C3, C4, C5, C6, C7, C8, C9
 with sigma of 0.1
 C16, C17, C17_$1, C18_$1, C18, C19, C20
 with sigma of 0.1
 O21_$1, O21, C19, C20
 with sigma of 0.005
5. Rigid bond restraints
 C3, C4, C9, C8, C7, C6, C5, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20,
 C100, C101, C102, C103, C104, C105, C112, C113, C114, C115, C116, C117, O1, O2,
  O10, O21, O23
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C3 \\sim C4 \\sim C9 \\sim C8 \\sim C7 \\sim C6 \\sim C5 \\sim C11 \\sim C12
\\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20
\\sim C100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim C105 \\sim C112
\\sim C113 \\sim C114 \\sim C115 \\sim C116 \\sim C117 \\sim O1 \\sim O2 \\sim
O10 \\sim O21 \\sim O23: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq, : with sigma of 0.01 and
sigma for terminal atoms of 0.02
7. Others
 Fixed Sof: N100(0.5) C100(0.25) H10A(0.25) H10B(0.25) C101(0.25) H101(0.25)
 C102(0.25) H10C(0.25) H10D(0.25) C103(0.25) H10E(0.25) H10F(0.25) C104(0.25)
 H104(0.25) C105(0.25) H10G(0.25) H10H(0.25) N111(0.5) C112(0.5) H11A(0.5)
 H11B(0.5) C113(0.5) H113(0.5) C114(0.5) H11C(0.5) H11D(0.5) C115(0.5)
 H11E(0.25) H11F(0.5) C116(0.5) H116(0.5) C117(0.5) H11G(0.5) H11H(0.5)
 Fixed Uiso: N100(0.2) C100(0.2) H10A(0.2) H10B(0.2) C101(0.2) H101(0.2)
 C102(0.2) H10C(0.2) H10D(0.2) C103(0.2) H10E(0.2) H10F(0.2) C104(0.2)
 H104(0.2) C105(0.2) H10G(0.2) H10H(0.2) N111(0.2) C112(0.2) H11A(0.2)
 H11B(0.2) C113(0.2) H113(0.2) C114(0.2) H11C(0.2) H11D(0.2) C115(0.2)
 H11E(0.2) H11F(0.2) C116(0.2) H116(0.2) C117(0.2) H11G(0.2) H11H(0.2)
 Fixed X: N100(0.3985) C100(0.32468) H10A(0.334479) H10B(0.3043) C101(0.25377)
 H101(0.207029) C102(0.26119) H10C(0.22202) H10D(0.305161) C103(0.4028)
 H10E(0.35015) H10F(0.42672) C104(0.446559) H104(0.45593) C105(0.47388)
 H10G(0.499809) H10H(0.46556) N111(0.625791) C112(0.63431) H11A(0.68942)
 H11B(0.613271) C113(0.59699) H113(0.57826) C114(0.58809) H11C(0.60513)
 H11D(0.56527) C115(0.70093) H11E(0.728101) H11F(0.68904) C116(0.75234)
 H116(0.732269) C117(0.82847) H11G(0.84711) H11H(0.858721)
 Fixed Y: N100(0.89694) C100(0.893371) H10A(0.893021) H10B(0.8393)
 C101(0.940889) H101(0.92977) C102(1.00034) H10C(1.029941) H10D(1.0092)
 C103(0.846609) H10E(0.832789) H10F(0.876439) C104(0.775599) H104(0.744479)
 C105(0.75353) H10G(0.71099) H10H(0.78185) N111(0.54708) C112(0.509029)
 H11A(0.506049) H11B(0.456929) C113(0.54544) H113(0.51472) C114(0.621771)
 H11C(0.650881) H11D(0.642261) C115(0.55295) H11E(0.59908) H11F(0.55807)
 C116(0.486528) H116(0.436369) C117(0.49737) H11G(0.54372) H11H(0.45798)
 Fixed Z: N100(0.15995) C100(0.20123) H10A(0.2578) H10B(0.18849)
 C101(0.188781) H101(0.21359) C102(0.13996) H10C(0.13048) H10D(0.117861)
 C103(0.08998) H10E(0.07522) H10F(0.04853) C104(0.09937) H104(0.05616)
 C105(0.16853) H10G(0.17275) H10H(0.20889) N111(0.68082) C112(0.75508)
 H11A(0.76668) H11B(0.75024) C113(0.81918) H113(0.85954) C114(0.823151)
 H11C(0.786229) H11D(0.86263) C115(0.63708) H11E(0.65482) H11F(0.58219)
 C116(0.64694) H116(0.64477) C117(0.659141) H11G(0.661161) H11H(0.664941)
8.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C5(H5), C13(H13), C17(H17), C18(H18)
8.b Fitted hexagon refined as free rotating group:
 C4(C9,C8,C7,C6,C5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Zn1 Zn 0.4347(2) 0.9347(2) 0.5550(3) 0.0783(16) Uani 1 2 d S T P . .
Zn2 Zn 0.5658(2) 0.9342(2) 0.6845(3) 0.0857(17) Uani 1 2 d S T P . .
O1 O 0.5459(14) 0.8260(12) 0.6583(15) 0.115(6) Uani 1 1 d . U . . .
O2 O 0.4494(14) 0.8230(12) 0.5712(15) 0.106(5) Uani 1 1 d . U . . .
O10 O 0.4495(16) 0.9495(16) 0.4470(17) 0.122(8) Uani 1 2 d S TU P . .
O21 O 0.5508(13) 0.9492(13) 0.801(3) 0.201(11) Uani 1 2 d DS TU P . .
O23 O 0.500000 1.000000 0.623(2) 0.068(8) Uani 1 4 d S TU P . .
C3 C 0.495(2) 0.795(2) 0.610(2) 0.112(5) Uani 1 1 d . U . . .
C4 C 0.4998(15) 0.7061(10) 0.6105(11) 0.113(5) Uani 1 1 d . U . . .
C9 C 0.4383(12) 0.6658(14) 0.5770(10) 0.118(6) Uani 1 1 d G U . . .
H9 H 0.397016 0.692883 0.554949 0.141 Uiso 1 1 calc R . . . .
C8 C 0.4383(13) 0.5850(14) 0.5766(11) 0.123(6) Uani 1 1 d DG U . . .
H8 H 0.397161 0.558001 0.554277 0.147 Uiso 1 1 calc R . . . .
C7 C 0.5000(16) 0.5445(10) 0.6096(13) 0.124(6) Uani 1 1 d G U . . .
C6 C 0.5616(13) 0.5848(14) 0.6431(11) 0.124(6) Uani 1 1 d DG U . . .
C5 C 0.5615(12) 0.6656(14) 0.6435(10) 0.119(6) Uani 1 1 d G U . . .
H5 H 0.602656 0.692550 0.665825 0.143 Uiso 1 1 calc R . . . .
C11 C 0.500000 1.000000 0.409(3) 0.127(8) Uani 1 4 d DS TU P . .
C12 C 0.500000 1.000000 0.322(2) 0.128(8) Uani 1 4 d DS TU P . .
C13 C 0.4506(4) 0.9506(4) 0.282(2) 0.133(8) Uani 1 2 d DS TU P . .
H13 H 0.417592 0.917592 0.309501 0.160 Uiso 1 2 calc RS T P . .
C14 C 0.4507(5) 0.9507(5) 0.201(2) 0.134(8) Uani 1 2 d DS TU P A .
C15 C 0.500000 1.000000 0.161(2) 0.134(9) Uani 1 4 d DS TU P . .
C16 C 0.500000 1.000000 1.071(4) 0.202(11) Uani 1 4 d DS TU P . .
C17 C 0.4509(11) 1.0491(11) 1.031(4) 0.204(10) Uani 1 2 d DS TU P . .
H17 H 0.417789 1.082211 1.058518 0.245 Uiso 1 2 calc RS T P . .
C18 C 0.4507(5) 1.0493(5) 0.950(4) 0.204(9) Uani 1 2 d DS TU P . .
H18 H 0.417711 1.082289 0.923270 0.245 Uiso 1 2 calc RS T P . .
C19 C 0.500000 1.000000 0.911(4) 0.203(10) Uani 1 4 d DS TU P . .
C20 C 0.500000 1.000000 0.824(4) 0.202(10) Uani 1 4 d DS TU P . .
N100 N 0.398500 0.896940 0.159950 0.200 Uiso 1 2 d . . . . .
C100 C 0.324680 0.893371 0.201230 0.200 Uiso 0.25 1 d . U . A -1
H10A H 0.334479 0.893021 0.257800 0.200 Uiso 0.25 1 d . . . B -1
H10B H 0.304300 0.839300 0.188490 0.200 Uiso 0.25 1 d . . . C -1
C101 C 0.253770 0.940889 0.188781 0.200 Uiso 0.25 1 d . U . A -1
H101 H 0.207029 0.929770 0.213590 0.200 Uiso 0.25 1 d . . . D -1
C102 C 0.261190 1.000340 0.139960 0.200 Uiso 0.25 1 d . U . A -1
H10C H 0.222020 1.029942 0.130480 0.200 Uiso 0.25 1 d . . . E -1
H10D H 0.305161 1.009201 0.117861 0.200 Uiso 0.25 1 d . . . F -1
C103 C 0.402800 0.846609 0.089980 0.200 Uiso 0.25 1 d . U . A -1
H10E H 0.350150 0.832789 0.075220 0.200 Uiso 0.25 1 d . . . G -1
H10F H 0.426720 0.876439 0.048530 0.200 Uiso 0.25 1 d . . . H -1
C104 C 0.446559 0.775599 0.099370 0.200 Uiso 0.25 1 d . U . A -1
H104 H 0.455930 0.744479 0.056160 0.200 Uiso 0.25 1 d . . . I -1
C105 C 0.473880 0.753530 0.168530 0.200 Uiso 0.25 1 d . U . A -1
H10G H 0.499809 0.710990 0.172750 0.200 Uiso 0.25 1 d . . . J -1
H10H H 0.465560 0.781850 0.208890 0.200 Uiso 0.25 1 d . . . K -1
N111 N 0.625791 0.547080 0.680820 0.200 Uiso 0.5 1 d . . . . .
C112 C 0.634310 0.509029 0.755080 0.200 Uiso 0.5 1 d . U . . .
H11A H 0.689420 0.506049 0.766680 0.200 Uiso 0.5 1 d . . . . .
H11B H 0.613271 0.456929 0.750240 0.200 Uiso 0.5 1 d . . . . .
C113 C 0.596990 0.545440 0.819180 0.200 Uiso 0.5 1 d . U . . .
H113 H 0.578260 0.514720 0.859540 0.200 Uiso 0.5 1 d . . . . .
C114 C 0.588090 0.621771 0.823151 0.200 Uiso 0.5 1 d . U . . .
H11C H 0.605130 0.650881 0.786229 0.200 Uiso 0.5 1 d . . . . .
H11D H 0.565270 0.642261 0.862630 0.200 Uiso 0.5 1 d . . . . .
C115 C 0.700930 0.552950 0.637080 0.200 Uiso 0.5 1 d . U . . .
H11E H 0.728101 0.599080 0.654820 0.200 Uiso 0.25 1 d . . . . .
H11F H 0.689040 0.558070 0.582190 0.200 Uiso 0.5 1 d . . . . .
C116 C 0.752340 0.486528 0.646940 0.200 Uiso 0.5 1 d . U . . .
H116 H 0.732269 0.436369 0.644770 0.200 Uiso 0.5 1 d . . . . .
C117 C 0.828470 0.497370 0.659141 0.200 Uiso 0.5 1 d . U . . .
H11G H 0.847110 0.543720 0.661161 0.200 Uiso 0.5 1 d . . . . .
H11H H 0.858721 0.457980 0.664941 0.200 Uiso 0.5 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 O2 1.96(2) 8_455 ?
Zn1 O2 1.96(2) . ?
Zn1 O10 1.89(3) . ?
Zn1 O23 1.97(2) . ?
Zn2 O1 1.94(2) . ?
Zn2 O1 1.94(2) 7_665 ?
Zn2 O21 2.04(5) . ?
Zn2 O23 1.92(2) . ?
O1 C3 1.33(4) . ?
O2 C3 1.13(4) . ?
O10 C11 1.39(4) . ?
O21 C20 1.297(18) . ?
O21 C20 1.297(18) 2_675 ?
C3 C4 1.53(4) . ?
C4 C9 1.3900 . ?
C4 C5 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C7 C7 1.53(3) 2_665 ?
C7 C6 1.3900 . ?
C6 C5 1.3900 . ?
C6 N111 1.436(18) . ?
C5 H5 0.9300 . ?
C11 C12 1.51(3) . ?
C12 C13 1.380(15) 2_675 ?
C12 C13 1.380(15) . ?
C13 H13 0.9300 . ?
C13 C14 1.39(2) . ?
C14 C15 1.383(17) . ?
C14 N100 1.47(2) . ?
C15 C16 1.55(7) 1_554 ?
C16 C17 1.379(19) . ?
C16 C17 1.379(19) 2_675 ?
C17 H17 0.9300 . ?
C17 C18 1.392(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.376(19) . ?
C19 C20 1.50(3) 2_675 ?
C19 C20 1.50(3) . ?
C20 C20 0.00(14) 2_675 ?
N100 C100 1.45604(8) . ?
N100 C103 1.48434(7) . ?
C100 H10A 0.98751(7) . ?
C100 H10B 1.01775(8) . ?
C100 C101 1.48372(9) . ?
C101 H101 0.93004(5) . ?
C101 C102 1.32929(8) . ?
C102 H10C 0.86008(5) . ?
C102 H10D 0.86005(5) . ?
C103 H10E 0.97006(6) . ?
C103 H10F 0.96996(4) . ?
C103 C104 1.44372(12) . ?
C104 H104 0.92998(5) . ?
C104 C105 1.33416(8) . ?
C105 H10G 0.85996(7) . ?
C105 H10H 0.86003(4) . ?
N111 C112 1.44264(9) . ?
N111 C115 1.49882(9) . ?
C112 H11A 0.97002(7) . ?
C112 H11B 0.97001(5) . ?
C112 C113 1.42120(7) . ?
C113 H113 0.92997(5) . ?
C113 C114 1.32355(9) . ?
C114 H11C 0.86016(4) . ?
C114 H11D 0.85986(5) . ?
C115 H11E 0.97008(4) . ?
C115 H11F 0.97002(6) . ?
C115 C116 1.45460(10) . ?
C116 H116 0.93000(6) . ?
C116 C117 1.33919(11) . ?
C117 H11G 0.85998(5) . ?
C117 H11H 0.86005(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O2 103.4(15) 8_455 . ?
O2 Zn1 O23 113.7(9) 8_455 . ?
O2 Zn1 O23 113.7(9) . . ?
O10 Zn1 O2 104.7(10) . . ?
O10 Zn1 O2 104.7(10) . 8_455 ?
O10 Zn1 O23 115.3(15) . . ?
O1 Zn2 O1 106.4(15) . 7_665 ?
O1 Zn2 O21 109.1(10) 7_665 . ?
O1 Zn2 O21 109.1(10) . . ?
O23 Zn2 O1 109.4(9) . . ?
O23 Zn2 O1 109.4(9) . 7_665 ?
O23 Zn2 O21 113.4(14) . . ?
C3 O1 Zn2 131(2) . . ?
C3 O2 Zn1 126(3) . . ?
C11 O10 Zn1 129(3) . . ?
C20 O21 Zn2 118(5) . . ?
C20 O21 Zn2 118(5) 2_675 . ?
C20 O21 C20 0.000(3) 2_675 . ?
Zn1 O23 Zn1 107.5(18) . 2_675 ?
Zn2 O23 Zn1 109.11(14) . 2_675 ?
Zn2 O23 Zn1 109.11(14) 2_675 . ?
Zn2 O23 Zn1 109.11(14) 2_675 2_675 ?
Zn2 O23 Zn1 109.11(14) . . ?
Zn2 O23 Zn2 112.8(19) . 2_675 ?
O1 C3 C4 111(3) . . ?
O2 C3 O1 131(4) . . ?
O2 C3 C4 118(4) . . ?
C9 C4 C3 117(2) . . ?
C9 C4 C5 120.0 . . ?
C5 C4 C3 123(2) . . ?
C4 C9 H9 120.0 . . ?
C4 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 C7 120(3) . 2_665 ?
C8 C7 C6 120.0 . . ?
C6 C7 C7 120(3) . 2_665 ?
C7 C6 N111 123.2(19) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 N111 116.7(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
O10 C11 O10 125(4) 2_675 . ?
O10 C11 C12 118(2) 2_675 . ?
O10 C11 C12 118(2) . . ?
C13 C12 C11 119.6(11) . . ?
C13 C12 C11 119.6(10) 2_675 . ?
C13 C12 C13 121(2) . 2_675 ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(12) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 N100 118.9(15) . . ?
C15 C14 C13 119.8(15) . . ?
C15 C14 N100 121.3(19) . . ?
C14 C15 C14 120(2) 2_675 . ?
C14 C15 C16 119.8(12) . 1_554 ?
C14 C15 C16 119.8(12) 2_675 1_554 ?
C17 C16 C15 120.0(15) 2_675 1_556 ?
C17 C16 C15 120.0(15) . 1_556 ?
C17 C16 C17 120(3) 2_675 . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C18 121(3) 2_675 . ?
C18 C19 C20 119.4(17) . . ?
C18 C19 C20 119.4(17) 2_675 . ?
C18 C19 C20 119.4(17) . 2_675 ?
C18 C19 C20 119.4(17) 2_675 2_675 ?
C20 C19 C20 0.00(2) . 2_675 ?
O21 C20 O21 145(8) 2_675 . ?
O21 C20 C19 108(4) . . ?
O21 C20 C19 108(4) 2_675 . ?
C20 C20 O21 0(10) 2_675 . ?
C20 C20 O21 0(10) 2_675 2_675 ?
C20 C20 C19 0(10) 2_675 . ?
C14 N100 C103 136.7(10) . . ?
C100 N100 C14 108.8(10) . . ?
C100 N100 C103 114.470(3) . . ?
N100 C100 H10A 109.384(3) . . ?
N100 C100 H10B 103.526(1) . . ?
N100 C100 C101 128.552(3) . . ?
H10A C100 H10B 105.388(2) . . ?
C101 C100 H10A 106.610(1) . . ?
C101 C100 H10B 100.9 . . ?
C100 C101 H101 122.078(3) . . ?
C102 C101 C100 115.8 . . ?
C102 C101 H101 122.074(2) . . ?
C101 C102 H10C 119.996(1) . . ?
C101 C102 H10D 119.997(3) . . ?
H10C C102 H10D 120.008(3) . . ?
N100 C103 H10E 107.974(1) . . ?
N100 C103 H10F 107.974(4) . . ?
H10E C103 H10F 109.465(4) . . ?
C104 C103 N100 115.383(3) . . ?
C104 C103 H10E 107.978(2) . . ?
C104 C103 H10F 108.0 . . ?
C103 C104 H104 119.201(3) . . ?
C105 C104 C103 121.606(1) . . ?
C105 C104 H104 119.193(4) . . ?
C104 C105 H10G 119.999(1) . . ?
C104 C105 H10H 119.995(4) . . ?
H10G C105 H10H 120.006(2) . . ?
C6 N111 C112 133.1(8) . . ?
C6 N111 C115 114.0(8) . . ?
C112 N111 C115 112.792(3) . . ?
N111 C112 H11A 107.778(1) . . ?
N111 C112 H11B 107.772(3) . . ?
H11A C112 H11B 109.5 . . ?
C113 C112 N111 116.172(5) . . ?
C113 C112 H11A 107.764(3) . . ?
C113 C112 H11B 107.768(2) . . ?
C112 C113 H113 119.024(5) . . ?
C114 C113 C112 121.963(2) . . ?
C114 C113 H113 119.014(2) . . ?
C113 C114 H11C 119.994(1) . . ?
C113 C114 H11D 120.007(2) . . ?
H11C C114 H11D 120.000(4) . . ?
N111 C115 H11E 108.217(3) . . ?
N111 C115 H11F 108.233(4) . . ?
H11E C115 H11F 109.478(1) . . ?
C116 C115 N111 114.378(1) . . ?
C116 C115 H11E 108.2 . . ?
C116 C115 H11F 108.237(1) . . ?
C115 C116 H116 119.885(1) . . ?
C117 C116 C115 120.219(1) . . ?
C117 C116 H116 119.9 . . ?
C116 C117 H11G 119.995(1) . . ?
C116 C117 H11H 120.002(1) . . ?
H11G C117 H11H 120.0 . . ?

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
Zn1 O2 C3 O1 6(6) . . . . ?
Zn1 O2 C3 C4 -176.3(14) . . . . ?
Zn1 O10 C11 O10 0.000(11) . . . 2_675 ?
Zn1 O10 C11 C12 180.000(7) . . . . ?
Zn2 O1 C3 O2 -1(6) . . . . ?
Zn2 O1 C3 C4 -178.4(17) . . . . ?
Zn2 O21 C20 O21 0.00(5) . . . 2_675 ?
Zn2 O21 C20 C19 180.00(2) . . . . ?
Zn2 O21 C20 C20 0(100) . . . 2_675 ?
O1 C3 C4 C9 165(2) . . . . ?
O1 C3 C4 C5 -14(3) . . . . ?
O2 Zn1 O10 C11 -125.8(8) . . . . ?
O2 Zn1 O10 C11 125.8(8) 8_455 . . . ?
O2 C3 C4 C9 -13(3) . . . . ?
O2 C3 C4 C5 168(3) . . . . ?
O10 C11 C12 C13 180.000(5) . . . 2_675 ?
O10 C11 C12 C13 0.000(3) . . . . ?
O10 C11 C12 C13 180.000(5) 2_675 . . . ?
O10 C11 C12 C13 0.000(4) 2_675 . . 2_675 ?
O23 Zn1 O10 C11 0.000(7) . . . . ?
C3 C4 C9 C8 -179.2(10) . . . . ?
C3 C4 C5 C6 179.2(11) . . . . ?
C4 C9 C8 C7 0.0 . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C9 C8 C7 C7 179.7(19) . . . 2_665 ?
C9 C8 C7 C6 0.0 . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C8 C7 C6 N111 177.6(15) . . . . ?
C7 C7 C6 C5 -179.7(19) 2_665 . . . ?
C7 C7 C6 N111 -2(2) 2_665 . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C6 N111 C112 -75.1(15) . . . . ?
C7 C6 N111 C115 109.9(10) . . . . ?
C6 N111 C112 C113 -40.7(15) . . . . ?
C6 N111 C115 C116 -148.2(12) . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C5 C6 N111 C112 102.6(14) . . . . ?
C5 C6 N111 C115 -72.4(11) . . . . ?
C11 C12 C13 C14 180.000(3) . . . . ?
C12 C13 C14 C15 0.000(7) . . . . ?
C12 C13 C14 N100 179.156(13) . . . . ?
C13 C12 C13 C14 0.000(6) 2_675 . . . ?
C13 C14 C15 C14 0.000(8) . . . 2_675 ?
C13 C14 C15 C16 180.000(9) . . . 1_554 ?
C13 C14 N100 C100 39.1(3) . . . . ?
C13 C14 N100 C103 -139.9(9) . . . . ?
C14 N100 C100 C101 91.8(8) . . . . ?
C14 N100 C103 C104 75.8(12) . . . . ?
C15 C14 N100 C100 -141.8(3) . . . . ?
C15 C14 N100 C103 39.3(9) . . . . ?
C15 C16 C17 C18 180.000(9) 1_556 . . . ?
C16 C17 C18 C19 0.00(2) . . . . ?
C17 C16 C17 C18 0.00(2) 2_675 . . . ?
C17 C18 C19 C18 0.00(2) . . . 2_675 ?
C17 C18 C19 C20 180.000(17) . . . 2_675 ?
C17 C18 C19 C20 180.000(17) . . . . ?
C18 C19 C20 O21 0.000(16) . . . 2_675 ?
C18 C19 C20 O21 180.00(2) 2_675 . . 2_675 ?
C18 C19 C20 O21 0.000(14) 2_675 . . . ?
C18 C19 C20 O21 180.00(2) . . . . ?
C18 C19 C20 C20 0(100) . . . 2_675 ?
C18 C19 C20 C20 0(100) 2_675 . . 2_675 ?
C20 O21 C20 O21 0(100) 2_675 . . 2_675 ?
C20 O21 C20 C19 0(100) 2_675 . . . ?
C20 C19 C20 O21 0(100) 2_675 . . . ?
C20 C19 C20 O21 0(100) 2_675 . . 2_675 ?
N100 C14 C15 C14 -179.13(3) . . . 2_675 ?
N100 C14 C15 C16 0.87(3) . . . 1_554 ?
N100 C100 C101 C102 -8.582(2) . . . . ?
N100 C103 C104 C105 6.8 . . . . ?
C100 N100 C103 C104 -103.133(1) . . . . ?
C103 N100 C100 C101 -88.958(3) . . . . ?
N111 C6 C5 C4 -177.7(14) . . . . ?
N111 C112 C113 C114 -31.450(2) . . . . ?
N111 C115 C116 C117 -135.993(4) . . . . ?
C112 N111 C115 C116 35.788(1) . . . . ?
C115 N111 C112 C113 134.343(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.746(11)
2 0.144(8)
3 0.110(8)

_vrf_THETM01_WUF-13              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
Calculated sin(theta_max)/wavelength = 0.5043
RESPONSE: The sample does not diffract to 0.550.
;
_vrf_PLAT602_WUF-13              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: This is a highly porous MOF. Large voids are expected.
;
_vrf_PLAT701_WUF-13              
;
PROBLEM: Bond Calc 1.44500(10), Rep 1.45604(8), Dev.. 110.40 Sigma
RESPONSE: ...
;
_vrf_PLAT702_WUF-13              
;
PROBLEM: Angle Calc 114.61(1), Rep 114.47, Dev.. 14.00 Sigma
RESPONSE: ...
;
_vrf_PLAT049_WUF-13              
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 ......... 0.8443 Check
RESPONSE: Expected for a MOF with this porosity.
;
_vrf_PLAT084_WUF-13              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.39 Report
RESPONSE: The data presented here for this porous MOF has not been adjusted to 
account for electron density in the pores (it has not been subjected to the 
SQUEEZE routine). High wR2 values are typically seen in the diffraction 
statistics of such systems.
;
_vrf_PLAT201_WUF-13              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE: N100 is implanted in the structure along with all other atoms of the
tag groups in fixed poistions and left as isotropic. 
;
_vrf_PLAT241_WUF-13              
;
PROBLEM: High 'MainMol' Ueq as Compared to Neighbors of O21 Check
RESPONSE: O1, O10 and O21 coordinate to zinc and seem high compared to the 
heavier bonding partner. N100 is isotropic.
;
_vrf_PLAT341_WUF-13              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.04842 Ang.
RESPONSE: This is a low resolution and low precision structure due to the nature
of the sample. 
;
_vrf_PLAT987_WUF-13              
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: Refined as a 3 component twin (0 0 1 1 0 0 0 1 0 3) with scales
0.747(11) 0.143(8) 0.110.
;
_vrf_STRVA01_WUF-13              
;
PROBLEM: Flack test results are ambiguous.
RESPONSE: See _vrf_PLAT987_WUF-13.
;
_vrf_PLAT410_WUF-13              
;
PROBLEM: Short Intra H...H Contact H13 ..H10A . 1.77 Ang.
RESPONSE: H10A belongs to an allyl tag implanted in a representative
position to complete the model i.e. this is not an atomically determined
position.
;
_vrf_PLAT411_WUF-13              
;
PROBLEM: Short Inter H...H Contact H11G...H13. 1.47 Ang.
RESPONSE: Not unlike H10A, H11G belongs to an allyl tag implanted in a 
representative position to complete the model i.e. this is not an 
atomically determined position. Here, however, it comes from an adjacent 
ligand from the interpenetrated framework.
;
_vrf_PLAT082_WUF-13              
;
PROBLEM: High R1 Value .................................. 0.14 Report
RESPONSE: This is not unexpected. The data presented here for this porous MOF 
has not been adjusted to account for electron density in the pores (it has not 
been subjected to the SQUEEZE routine). High R1 and wR2 values are typically 
seen in the diffraction statistics of such systems.
;
_vrf_PLAT161_WUF-13              
;
PROBLEM: Missing or Zero s.u. (esd) on x-coordinate for . C100 Check
RESPONSE: The coordinates for the pendant tag groups (N100, C100, C101, C102,
C103, C104, C105; N111, C112, C113, C114, C115, C116, C117) are implanted in
the structure in fixed positions.
;
_vrf_PLAT162_WUF-13              
;
PROBLEM: Missing or Zero s.u. (esd) on y-coordinate for . C100 Check
RESPONSE:  The coordinates for the pendant tag groups (N100, C100, C101, 
C102, C103, C104, C105; N111, C112, C113, C114, C115, C116, C117) are 
implanted in the structure in fixed positions.
;
_vrf_PLAT163_WUF-13              
;
PROBLEM: Missing or Zero s.u. (esd) on z-coordinate for . C100 Check
RESPONSE:  The coordinates for the pendant tag groups (N100, C100, C101, C102,
C103, C104, C105; N111, C112, C113, C114, C115, C116, C117) are implanted in 
the structure in fixed positions.
;
_vrf_PLAT242_WUF-13              
;
PROBLEM: Low 'MainMol' Ueq as Compared to Neighbors of Zn1 Check
RESPONSE: Zn1 Zn2 are low and this is typical of heavier atoms in a chain.
C6 C14 are quaternary and bear the implanted amino groups.
;
_vrf_PLAT260_WUF-13              
;
PROBLEM: Large Average Ueq of Residue Including Zn1 0.137 Check
RESPONSE: There is considerable motion indicated by the ellipsoids. The data
was recorded at room temp. 
;
_vrf_PLAT369_WUF-13              
;
PROBLEM: Long C(sp2)-C(sp2) Bond C3-C4 . 1.53 Ang.
RESPONSE: This is a carboxylate-phenyl ring bond. 1.53 \%A is at the
long end of the scale but acceptable. C7-C7_c (1.53 Ang.) and C15-C16_a 
(1.55 Ang.) are inter-phenyl ring bonds. The distances are again at the 
long end but acceptable. 
;
_vrf_PLAT703_WUF-13              
;
PROBLEM: Torsion Calc 180.0(5), Rep 179.17(1), Dev.. 1.67 Sigma
RESPONSE: ...
;
_vrf_PLAT723_WUF-13              
;
PROBLEM: Torsion Calc -89.99, Rep -88.96 Dev... 1.03 Sigma
RESPONSE: ...
;
_vrf_PLAT906_WUF-13              
;
PROBLEM: Large K Value in the Analysis of Variance ...... 3.519 Check
RESPONSE: Yes, but it settles for other data groups.
;
_vrf_PLAT910_WUF-13              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 6 Note
RESPONSE: The SHEL command has been used (8 0.95).
;
_vrf_PLAT911_WUF-13              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.504 61 Report
RESPONSE: This is likely to come from the method of collection (only \w-scans).
;
_vrf_PLAT918_WUF-13              
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc). 5 Check
RESPONSE: Possibly behind the beam stop. There is only a small number so it 
does not look like a systematic error. Given the data quality, this is 
tolerable.
;
_vrf_PLAT939_WUF-13              
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S. 12.44 Check
RESPONSE: Acknowledged. 
;
_exptl_crystal_recrystallization_method 
'Crystallized from reaction solution at 373 K'
_chemical_properties_physical    Moisture-sensitive
