# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WUF-30
_database_code_depnum_ccdc_archive 'CCDC 2012649'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2020-06-27
_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-30
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 O16 Zn4'
_chemical_formula_sum            'C48 H30 O16 Zn4'
_chemical_formula_weight         1124.20
_chemical_absolute_configuration n/a
_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'
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'
'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'
'-y, x, -z'
'y, -x, -z'

_cell_length_a                   17.212(3)
_cell_length_b                   17.212(3)
_cell_length_c                   17.1680(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5086.1(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3273
_cell_measurement_temperature    293
_cell_measurement_theta_max      65.2
_cell_measurement_theta_min      7.3
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.456
_exptl_absorpt_coefficient_mu    1.351
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.34
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.69
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31615
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        65.079
_diffrn_reflns_theta_max         65.079
_diffrn_reflns_theta_min         7.278
_diffrn_ambient_temperature      293
_diffrn_detector                 RX
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 72
	           Slice: 20.0000 - 200.0000
	     Image width: 2.5000
	        Exp time: 90.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 0.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: -0.0315
scan:
	Number of images: 66
	           Slice: 20.0000 - 185.0000
	     Image width: 2.5000
	        Exp time: 90.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 15.0000
	             Phi: 0.0000
	             XTD: 127.4000
	          2theta: -0.0315
scan:
	Number of images: 66
	           Slice: 20.0000 - 185.0000
	     Image width: 2.5000
	        Exp time: 90.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 15.0000
	             Phi: 90.0000
	             XTD: 127.4000
	          2theta: -0.0315
;
_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_orient_matrix_type       FS_PROCESS
_diffrn_orient_matrix_UB_11      -0.052949
_diffrn_orient_matrix_UB_12      -0.021544
_diffrn_orient_matrix_UB_13      -0.010408
_diffrn_orient_matrix_UB_21      0.017082
_diffrn_orient_matrix_UB_22      -0.016421
_diffrn_orient_matrix_UB_23      -0.053184
_diffrn_orient_matrix_UB_31      0.016737
_diffrn_orient_matrix_UB_32      -0.051397
_diffrn_orient_matrix_UB_33      0.021354
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.808
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3334
_reflns_number_total             4529
_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         1.340
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.181
_refine_ls_abs_structure_details 
;
 Flack x determined using 1031 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.14(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     113
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.1781
_refine_ls_restrained_S_all      1.904
_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          0.4773
_refine_ls_wR_factor_ref         0.4859
_refine_special_details          
'Refined as a two-component twin [0 1 0 -1 0 0 0 0 1]. Flack N/A.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5(3)
 0.5(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O1-C1
 1.3 with sigma of 0.01
 O2-C1
 1.3 with sigma of 0.01
 C21-C20
 1.45 with sigma of 0.02
 C6-C8
 1.5 with sigma of 0.02
 C32-C31 = C33-C32 = C34-C33 = C24-C23 = C23-C22 = C22-C21
 1.39 with sigma of 0.02
 C35-C33
 1.5 with sigma of 0.02
 C22-C22_$1
 2.41 with sigma of 0.04
 C23-C23_$1
 2.41 with sigma of 0.04
 C32_$1-C32
 2.41 with sigma of 0.04
 C33_$1-C33
 2.41 with sigma of 0.04
4. Restrained planarity
 C1, O1, C2, O2, C3, C4, C5, C6, C7
 with sigma of 0.1
 C6, C8, O8, C9
 with sigma of 0.1
 C33, C35, O35, C36
 with sigma of 0.1
5. Rigid bond restraints
 C2, C3, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
Uanis(O20) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C24) = Uanis(C23)
Uanis(C21) = Uanis(C22)
Uanis(C23) = Uanis(C22)
Uanis(C24) = Uanis(C21)
Uanis(C2) = Uanis(C3)
Uanis(C2) = Uanis(C4)
Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34)
7. Rigid body (RIGU) restrains
 C1, O1, C2, O2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C22, C23, H23, C24, C30, O30, C31, C32, H32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8. Others
 Fixed Sof: H6(0.5) C8(0.5) O8(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5)
 H33(0.25) C35(0.25) O35(0.25) C36(0.25) H36A(0.25) H36B(0.25) H36C(0.25)
 Fixed Uiso: C8(0.25) O8(0.25) C9(0.25) C35(0.25) O35(0.25) C36(0.25)
 Fixed X: C8(0.9625) O8(0.953381) C9(1.021261) C20(0.5) C35(0.60271)
 O35(0.591161) C36(0.668851)
 Fixed Y: C8(0.123951) O8(0.1435) C9(0.16644) C20(0) C35(0.109261)
 O35(0.123211) C36(0.14901)
 Fixed Z: C8(0.46173) O8(0.53174) C9(0.41306) C20(1.167381) C35(0.8384)
 O35(0.909389) C36(0.79756)
9.a Me refined with everything fixed:
 C9(H9A,H9B,H9C), C36(H36A,H36B,H36C)
9.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C22(H22), C23(H23), C32(H32), C33(H33)
9.c Fitted hexagon refined as free rotating group:
 C2(C3,C4,C5,C6,C7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
C1 C 0.7113(9) 0.0012(8) 0.3842(8) 0.135(5) Uani 1 1 d D U . . .
O1 O 0.6702(7) -0.0484(9) 0.3454(12) 0.166(6) Uani 1 1 d D U . . .
Zn1 Zn 0.56515(11) 0.06515(11) 0.44316(15) 0.1060(14) Uani 1 2 d S T P . .
C2 C 0.7958(6) 0.0000(8) 0.3859(9) 0.212(9) Uani 1 1 d . U . . .
C3 C 0.8367(8) -0.0581(9) 0.3474(12) 0.212(9) Uani 1 1 d G U . . .
H3 H 0.810003 -0.097651 0.321890 0.255 Uiso 1 1 calc R . . . .
C4 C 0.9174(8) -0.0572(10) 0.3469(13) 0.212(9) Uani 1 1 d G U . . .
H4 H 0.944780 -0.096039 0.321179 0.255 Uiso 1 1 calc R . . . .
C5 C 0.9573(6) 0.0019(9) 0.3850(11) 0.176(10) Uani 1 1 d G U . . .
C6 C 0.9164(8) 0.0600(8) 0.4235(11) 0.162(7) Uani 1 1 d DG U . . .
H6 H 0.943115 0.099527 0.449002 0.194 Uiso 0.5 1 calc R . . A 2
C7 C 0.8357(8) 0.0590(8) 0.4240(10) 0.173(8) Uani 1 1 d G U . . .
H7 H 0.808338 0.097916 0.449714 0.207 Uiso 1 1 calc R . . . .
O2 O 0.6808(7) 0.0547(8) 0.4285(8) 0.135(4) Uani 1 1 d D U . . .
Zn2 Zn 0.56553(9) -0.06553(9) 0.31303(17) 0.1103(14) Uani 1 2 d S T P . .
C8 C 0.962500 0.123951 0.461730 0.250 Uiso 0.5 1 d D . . B 1
O8 O 0.953381 0.143500 0.531740 0.250 Uiso 0.5 1 d . . . B 1
C9 C 1.021261 0.166440 0.413060 0.250 Uiso 0.5 1 d . . . B 1
H9A H 1.069781 0.168829 0.440533 0.375 Uiso 0.5 1 calc . . . C 1
H9B H 1.003074 0.218180 0.402885 0.375 Uiso 0.5 1 calc . . . D 1
H9C H 1.028486 0.139468 0.364654 0.375 Uiso 0.5 1 calc . . . E 1
C20 C 0.500000 0.000000 1.167381 0.170(17) Uani 1 4 d DS T P . .
O20 O 0.5451(11) -0.0451(11) 0.2107(13) 0.176(8) Uani 1 2 d S TU P . .
C21 C 0.500000 0.000000 1.0827(14) 0.228(13) Uani 1 4 d DS TU P . .
C22 C 0.4502(8) 0.0498(8) 1.0434(14) 0.228(13) Uani 1 2 d DS TU P . .
H22 H 0.417193 0.082807 1.070695 0.274 Uiso 1 2 calc RS T P . .
C23 C 0.4504(9) 0.0496(9) 0.9630(15) 0.228(13) Uani 1 2 d DS TU P . .
H23 H 0.417434 0.082566 0.935760 0.274 Uiso 1 2 calc RS TU P . .
C24 C 0.500000 0.000000 0.923(2) 0.228(13) Uani 1 4 d DS TU P . .
C30 C 0.500000 0.000000 0.588(3) 0.157(13) Uani 1 4 d S TU P . .
O30 O 0.5542(10) 0.0542(10) 0.5564(10) 0.143(5) Uani 1 2 d S TU P . .
C31 C 0.500000 0.000000 0.673(3) 0.234(15) Uani 1 4 d DS TU P . .
C32 C 0.5486(9) 0.0486(9) 0.7154(14) 0.234(15) Uani 1 2 d DS TU P G .
H32 H 0.581680 0.081680 0.688355 0.281 Uiso 1 2 calc RS TU P . .
C33 C 0.5501(7) 0.0501(7) 0.7969(14) 0.234(15) Uani 1 2 d DS TU P . .
H33 H 0.583483 0.083483 0.823382 0.281 Uiso 0.25 1 calc RS T P F -2
C34 C 0.500000 0.000000 0.838(3) 0.234(15) Uani 1 4 d DS TU P G .
C35 C 0.602710 0.109261 0.838400 0.250 Uiso 0.25 1 d D . . G -1
O35 O 0.591161 0.123211 0.909389 0.250 Uiso 0.25 1 d . . . G -1
C36 C 0.668851 0.149010 0.797560 0.250 Uiso 0.25 1 d . . . G -1
H36A H 0.655120 0.158051 0.744126 0.375 Uiso 0.25 1 calc . . . H -1
H36B H 0.714225 0.116655 0.799843 0.375 Uiso 0.25 1 calc . . . I -1
H36C H 0.679484 0.197730 0.822605 0.375 Uiso 0.25 1 calc . . . J -1
O100 O 0.500000 0.000000 0.3784(8) 0.091(4) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.292(12) . ?
C1 C2 1.456(19) . ?
C1 O2 1.305(12) . ?
O1 Zn2 1.908(14) . ?
Zn1 O2 2.014(12) 5_545 ?
Zn1 O2 2.014(12) . ?
Zn1 O30 1.963(18) . ?
Zn1 O100 1.937(8) . ?
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 1.47(2) 2_755 ?
C5 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C7 1.3900 . ?
C6 C8 1.507(11) . ?
C7 H7 0.9300 . ?
Zn2 O20 1.83(2) . ?
Zn2 O100 1.950(8) . ?
C8 O8 1.25798(13) . ?
C8 C9 1.50198(16) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C20 O20 1.33(3) 2_656 ?
C20 O20 1.33(3) 1_556 ?
C20 C21 1.45(2) . ?
C21 C22 1.388(19) 2_655 ?
C21 C22 1.388(19) . ?
C22 H22 0.9300 . ?
C22 C23 1.38(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.39(2) . ?
C24 C34 1.46(6) . ?
C30 O30 1.43(3) 2_655 ?
C30 O30 1.43(3) . ?
C30 C31 1.46(7) . ?
C31 C32 1.39(2) 2_655 ?
C31 C32 1.39(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.40(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.41(2) . ?
C33 C35 1.537(17) . ?
C35 O35 1.25798(13) . ?
C35 C36 1.50190(18) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 123.2(13) . . ?
O1 C1 O2 123.1(16) . . ?
O2 C1 C2 113.6(13) . . ?
C1 O1 Zn2 140.2(12) . . ?
O2 Zn1 O2 99.2(8) . 5_545 ?
O30 Zn1 O2 102.1(6) . . ?
O30 Zn1 O2 102.1(6) . 5_545 ?
O100 Zn1 O2 116.7(4) . 5_545 ?
O100 Zn1 O2 116.7(4) . . ?
O100 Zn1 O30 117.3(8) . . ?
C3 C2 C1 120.4(10) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 119.5(10) . . ?
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 117.4(16) . 2_755 ?
C4 C5 C6 120.0 . . ?
C6 C5 C5 122.5(16) . 2_755 ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 C8 117.8(8) . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C8 122.2(8) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C1 O2 Zn1 122.2(12) . . ?
O1 Zn2 O1 101.9(10) . 6 ?
O1 Zn2 O100 106.8(5) 6 . ?
O1 Zn2 O100 106.8(5) . . ?
O20 Zn2 O1 115.6(8) . . ?
O20 Zn2 O1 115.6(8) . 6 ?
O20 Zn2 O100 109.3(9) . . ?
O8 C8 C6 123.1(7) . . ?
O8 C8 C9 119.032(6) . . ?
C9 C8 C6 117.9(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O20 C20 O20 111.8(18) 2_656 1_556 ?
O20 C20 C21 124.1(9) 2_656 . ?
O20 C20 C21 124.1(9) 1_556 . ?
C20 O20 Zn2 139.9(16) 1_554 . ?
C22 C21 C20 119.1(13) 2_655 . ?
C22 C21 C20 119.1(13) . . ?
C22 C21 C22 122(3) 2_655 . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 119(2) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C23 120(3) 2_655 . ?
C23 C24 C34 119.8(17) 2_655 . ?
C23 C24 C34 119.8(17) . . ?
O30 C30 O30 135(4) 2_655 . ?
O30 C30 C31 112.3(18) 2_655 . ?
O30 C30 C31 112.3(18) . . ?
C30 O30 Zn1 120(2) . . ?
C32 C31 C30 121.6(17) . . ?
C32 C31 C30 121.6(18) 2_655 . ?
C32 C31 C32 117(3) . 2_655 ?
C31 C32 H32 118.4 . . ?
C31 C32 C33 123(3) . . ?
C33 C32 H32 118.4 . . ?
C32 C33 H33 120.8 . . ?
C32 C33 C34 118(2) . . ?
C32 C33 C35 119.2(17) . . ?
C34 C33 H33 120.8 . . ?
C34 C33 C35 122.4(17) . . ?
C33 C34 C24 119.9(15) 2_655 . ?
C33 C34 C24 119.9(16) . . ?
C33 C34 C33 120(3) 2_655 . ?
O35 C35 C33 118.8(9) . . ?
O35 C35 C36 119.019(3) . . ?
C36 C35 C33 122.1(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Zn1 O100 Zn1 109.9(7) 2_655 . ?
Zn1 O100 Zn2 109.29(6) 2_655 2_655 ?
Zn1 O100 Zn2 109.29(6) 2_655 . ?
Zn1 O100 Zn2 109.29(6) . . ?
Zn1 O100 Zn2 109.29(6) . 2_655 ?
Zn2 O100 Zn2 109.8(7) 2_655 . ?

_olex2_exptl_crystal_mounting_method 'Mounted in a polymer sleeve'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5(3)
2 0.5(3)
_chemical_properties_physical    Air-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-31
_database_code_depnum_ccdc_archive 'CCDC 2012650'
loop_
_audit_author_name
_audit_author_address
'Christopher Richardson'
;University of Wollongong
Australia
;
_audit_update_record             
;
2020-06-28 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2020-06-27
_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-31
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H36 O16 Zn4'
_chemical_formula_sum            'C48 H36 O16 Zn4'
_chemical_formula_weight         1130.25
_chemical_absolute_configuration ad
_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'
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                   17.1805(3)
_cell_length_b                   17.1805(3)
_cell_length_c                   17.1173(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5052.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    292.0
_cell_measurement_theta_max      74.29
_cell_measurement_theta_min      4.46
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.822
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2016)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.743
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1144
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35740
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        63.658
_diffrn_reflns_theta_max         63.658
_diffrn_reflns_theta_min         5.758
_diffrn_ambient_temperature      292.0
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Bruker IuS DIAMOND'
_diffrn_radiation_monochromator  'Helios Optics'
_diffrn_detector                 
'PHOTON III M28 Charge-Integrating Pixel Detector'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3763
_reflns_number_total             4359
_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       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_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         0.660
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 
;
 Flack x determined using 1532 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.037(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         4359
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0741
_refine_ls_restrained_S_all      1.168
_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)+(0.1370P)²+8.0522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2323
_refine_ls_wR_factor_ref         0.2433
_refine_special_details          Twin
_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
 C21-C21_$1
 2.41 with sigma of 0.02
 C20-C20_$1
 2.41 with sigma of 0.02
 C17-C24
 1.5 with sigma of 0.02
 C19-C21
 2.41 with sigma of 0.04
 C22-C20
 2.41 with sigma of 0.04
 O26-C25
 2.3732 with sigma of 0.04
 O26-C17
 2.4353 with sigma of 0.04
 C17-C25
 2.5114 with sigma of 0.04
3. Others
 Fixed Sof: H8(0.5) H17(0.25) C10(0.5) H10(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5) O11(0.5) H11(0.5) C24(0.25) H24(0.25) C25(0.25) H25A(0.25)
 H25B(0.25) H25C(0.25) O26(0.25) H26(0.25)
 Fixed Uiso: C10(0.2) C11(0.2) O11(0.2) C24(0.2) C25(0.2) O26(0.2)
 Fixed X: C10(0.54219) C11(0.556509) O11(0.589469) C24(0.895)
 Fixed Y: C10(0.623831) C11(0.69698) O11(0.63792) C24(0.395)
 Fixed Z: C10(1.19683) C11(1.14695) O11(1.2563) C24(0.669001)
4.a Free rotating group:
 C24(C25)
4.b Ternary CH refined with riding coordinates:
 C10(H10), C24(H24)
4.c Me refined with everything fixed:
 C11(H11A,H11B,H11C), C25(H25A,H25B,H25C)
4.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C8(H8), C6(H6), C5(H5), C16(H16), C17(H17), C20(H20), C21(H21)
4.e Fitted hexagon refined as free rotating group:
 C4(C9,C8,C7,C6,C5)
4.f Tetrahedral OH refined with everything fixed:
 O11(H11), O26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 1.06578(5) 0.56578(5) 1.05134(7) 0.0360(4) Uani 1 2 d S T P . .
Zn2 Zn 0.93436(6) 0.56564(6) 1.18043(8) 0.0376(5) Uani 1 2 d S T P . .
O1 O 0.8251(4) 0.5479(6) 1.1597(5) 0.075(2) Uani 1 1 d . . . . .
O1OX O 1.000000 0.500000 1.1168(5) 0.032(2) Uani 1 4 d S T P . .
O2 O 0.8256(4) 0.4517(5) 1.0722(5) 0.065(2) Uani 1 1 d . . . . .
O13 O 1.0459(4) 0.5459(4) 0.9432(5) 0.064(3) Uani 1 2 d S T P . .
O24 O 1.0465(5) 0.4535(5) 0.2896(5) 0.076(3) Uani 1 2 d S T P H .
C3 C 0.7926(6) 0.5013(7) 1.1159(6) 0.063(3) Uani 1 1 d . . . . .
C4 C 0.7052(3) 0.5014(6) 1.1152(5) 0.086(4) Uani 1 1 d . . . . .
C9 C 0.6650(5) 0.5601(6) 1.1539(7) 0.144(8) Uani 1 1 d G . . . .
H9 H 0.692162 0.599894 1.178638 0.172 Uiso 1 1 calc R . . . .
C8 C 0.5841(5) 0.5593(7) 1.1556(7) 0.169(11) Uani 1 1 d G . . . .
H8 H 0.557161 0.598572 1.181472 0.203 Uiso 0.5 1 calc R . . A 2
C7 C 0.5434(3) 0.4998(7) 1.1186(7) 0.143(10) Uani 1 1 d G . . . .
C6 C 0.5837(4) 0.4412(6) 1.0800(6) 0.117(6) Uani 1 1 d G . . . .
H6 H 0.556461 0.401377 1.055237 0.140 Uiso 1 1 calc R . . . .
C5 C 0.6645(4) 0.4420(5) 1.0783(6) 0.089(4) Uani 1 1 d G . . . .
H5 H 0.691462 0.402698 1.052402 0.107 Uiso 1 1 calc R . . . .
C14 C 1.000000 0.500000 0.9069(10) 0.047(4) Uani 1 4 d S T P . .
C15 C 1.000000 0.500000 0.8237(10) 0.061(6) Uani 1 4 d S T P . .
C16 C 0.9504(9) 0.4504(9) 0.7811(9) 0.114(9) Uani 1 2 d S T P H .
H16 H 0.916754 0.416754 0.807100 0.137 Uiso 1 2 calc RS T P . .
C17 C 0.9522(8) 0.4522(8) 0.6990(8) 0.117(9) Uani 1 2 d DS T P . .
H17 H 0.919678 0.419678 0.670195 0.141 Uiso 0.25 1 calc RS T P B -2
C18 C 1.000000 0.500000 0.6631(12) 0.097(10) Uani 1 4 d S T P H .
C19 C 1.000000 0.500000 0.5748(13) 0.107(11) Uani 1 4 d DS T P . .
C20 C 1.0494(5) 0.4506(5) 0.5327(13) 0.159(14) Uani 1 2 d DS T P H .
H20 H 1.082907 0.417093 0.559051 0.191 Uiso 1 2 calc RS T P . .
C21 C 1.0485(5) 0.4515(5) 0.4513(9) 0.133(11) Uani 1 2 d DS T P . .
H21 H 1.081406 0.418594 0.423520 0.159 Uiso 1 2 calc RS T P H .
C22 C 1.000000 0.500000 0.4126(14) 0.088(8) Uani 1 4 d DS T P H .
C23 C 1.000000 0.500000 0.3211(12) 0.068(6) Uani 1 4 d S T P . .
C10 C 0.542190 0.623831 1.196831 0.200 Uiso 0.5 1 d . . . C 1
H10 H 0.487797 0.613362 1.210503 0.240 Uiso 0.5 1 calc R . . C 1
C11 C 0.556509 0.696980 1.146950 0.200 Uiso 0.5 1 d . . . C 1
H11A H 0.611444 0.706484 1.143177 0.300 Uiso 0.5 1 calc . . . D 1
H11B H 0.531599 0.740913 1.170949 0.300 Uiso 0.5 1 calc . . . E 1
H11C H 0.535415 0.689170 1.095611 0.300 Uiso 0.5 1 calc . . . F 1
O11 O 0.589469 0.637920 1.256300 0.200 Uiso 0.5 1 d . . . C 1
H11 H 0.621007 0.602320 1.260317 0.300 Uiso 0.5 1 calc . . . G 1
C24 C 0.895000 0.395000 0.669001 0.200 Uiso 0.25 1 d DS T P H -1
H24 H 0.883460 0.418700 0.618229 0.240 Uiso 0.25 1 calc R . . H -1
C25 C 0.937(4) 0.320(3) 0.641(7) 0.200 Uiso 0.25 1 d DG . . H -1
H25A H 0.971110 0.332167 0.598061 0.300 Uiso 0.25 1 calc . . . I -1
H25B H 0.899440 0.282137 0.624358 0.300 Uiso 0.25 1 calc . . . J -1
H25C H 0.967438 0.298614 0.683149 0.300 Uiso 0.25 1 calc . . . K -1
O26 O 0.822(3) 0.376(3) 0.691(4) 0.200 Uiso 0.25 1 d D . . H -1
H26 H 0.822163 0.332063 0.710978 0.300 Uiso 0.25 1 calc . . . L -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 O1OX 1.952(6) . ?
Zn1 O2 1.924(7) 7_665 ?
Zn1 O2 1.924(7) 2_765 ?
Zn1 O13 1.913(9) . ?
Zn2 O1 1.934(7) . ?
Zn2 O1 1.934(7) 7_665 ?
Zn2 O1OX 1.932(5) . ?
Zn2 O24 1.926(9) 2_766 ?
O1 C3 1.232(13) . ?
O2 C3 1.268(13) . ?
O13 C14 1.277(13) . ?
O24 C23 1.251(14) . ?
C3 C4 1.501(11) . ?
C4 C9 1.3900 . ?
C4 C5 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.3900 . ?
C8 C10 1.498(8) . ?
C7 C7 1.492(12) 2_665 ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C6 C5 1.3900 . ?
C5 H5 0.9300 . ?
C14 C15 1.42(2) . ?
C15 C16 1.41(2) . ?
C15 C16 1.41(2) 2_765 ?
C16 H16 0.9300 . ?
C16 C17 1.41(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.31(2) . ?
C17 C24 1.480(17) . ?
C18 C19 1.51(3) . ?
C19 C20 1.401(19) . ?
C19 C20 1.401(19) 2_765 ?
C20 H20 0.9300 . ?
C20 C21 1.39(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.353(17) . ?
C22 C23 1.57(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.53914(2) . ?
C10 O11 1.32462(2) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
O11 H11 0.8200 . ?
C24 H24 0.9800 . ?
C24 C25 1.5590 . ?
C24 O26 1.36(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O26 H26 0.8200 . ?

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 O1OX 111.4(3) 7_665 . ?
O2 Zn1 O1OX 111.4(3) 2_765 . ?
O2 Zn1 O2 105.6(5) 7_665 2_765 ?
O13 Zn1 O1OX 110.4(4) . . ?
O13 Zn1 O2 108.9(3) . 7_665 ?
O13 Zn1 O2 108.9(3) . 2_765 ?
O1 Zn2 O1 105.7(6) . 7_665 ?
O1OX Zn2 O1 111.8(3) . 7_665 ?
O1OX Zn2 O1 111.8(3) . . ?
O24 Zn2 O1 108.5(4) 2_766 7_665 ?
O24 Zn2 O1 108.5(4) 2_766 . ?
O24 Zn2 O1OX 110.4(5) 2_766 . ?
C3 O1 Zn2 130.9(8) . . ?
Zn1 O1OX Zn1 110.0(5) . 2_765 ?
Zn2 O1OX Zn1 108.89(3) . 2_765 ?
Zn2 O1OX Zn1 108.89(3) 2_765 . ?
Zn2 O1OX Zn1 108.89(3) . . ?
Zn2 O1OX Zn1 108.89(3) 2_765 2_765 ?
Zn2 O1OX Zn2 111.3(5) . 2_765 ?
C3 O2 Zn1 130.4(6) . 2_765 ?
C14 O13 Zn1 133.8(9) . . ?
C23 O24 Zn2 129.4(12) . 2_764 ?
O1 C3 O2 126.4(10) . . ?
O1 C3 C4 117.2(10) . . ?
O2 C3 C4 116.4(9) . . ?
C9 C4 C3 119.7(7) . . ?
C9 C4 C5 120.0 . . ?
C5 C4 C3 120.3(7) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 C4 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 C10 118.9(6) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C10 121.1(6) . . ?
C8 C7 C7 120.0(12) . 2_665 ?
C6 C7 C8 120.0 . . ?
C6 C7 C7 120.0(12) . 2_665 ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
O13 C14 O13 121.7(15) . 2_765 ?
O13 C14 C15 119.1(7) 2_765 . ?
O13 C14 C15 119.2(7) . . ?
C16 C15 C14 121.1(9) 2_765 . ?
C16 C15 C14 121.1(9) . . ?
C16 C15 C16 117.7(18) . 2_765 ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(17) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C24 108.5(15) . . ?
C18 C17 C16 119.6(17) . . ?
C18 C17 H17 120.2 . . ?
C18 C17 C24 131.9(12) . . ?
C17 C18 C17 124.3(19) . 2_765 ?
C17 C18 C19 117.8(10) . . ?
C17 C18 C19 117.8(10) 2_765 . ?
C20 C19 C18 121.0(11) . . ?
C20 C19 C18 121.0(11) 2_765 . ?
C20 C19 C20 118(2) 2_765 . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(14) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(14) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C21 121(2) 2_765 . ?
C21 C22 C23 119.4(10) 2_765 . ?
C21 C22 C23 119.4(10) . . ?
O24 C23 O24 129.1(19) . 2_765 ?
O24 C23 C22 115.5(10) 2_765 . ?
O24 C23 C22 115.5(10) . . ?
C8 C10 H10 115.8 . . ?
C8 C10 C11 105.4(6) . . ?
C11 C10 H10 115.8 . . ?
O11 C10 C8 101.7(4) . . ?
O11 C10 H10 115.8 . . ?
O11 C10 C11 100.316(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 O11 H11 109.5 . . ?
C17 C24 H24 99.5 . . ?
C17 C24 C25 110(3) . . ?
C25 C24 H24 99.5 . . ?
O26 C24 C17 133(3) . . ?
O26 C24 H24 99.5 . . ?
O26 C24 C25 108(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 O26 H26 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C3 O1 -4.7(16) 2_765 . . . ?
Zn1 O2 C3 C4 176.8(7) 2_765 . . . ?
Zn1 O13 C14 O13 0.000(3) . . . 2_765 ?
Zn1 O13 C14 C15 180.000(2) . . . . ?
Zn2 O1 C3 O2 -0.1(17) . . . . ?
Zn2 O1 C3 C4 178.4(8) . . . . ?
Zn2 O24 C23 O24 0.000(6) 2_764 . . 2_765 ?
Zn2 O24 C23 C22 180.000(4) 2_764 . . . ?
O1 C3 C4 C9 9.3(13) . . . . ?
O1 C3 C4 C5 -168.7(9) . . . . ?
O2 C3 C4 C9 -172.0(8) . . . . ?
O2 C3 C4 C5 10.0(13) . . . . ?
O13 C14 C15 C16 0.000(3) 2_765 . . . ?
O13 C14 C15 C16 180.000(3) 2_765 . . 2_765 ?
O13 C14 C15 C16 180.000(2) . . . . ?
O13 C14 C15 C16 0.000(3) . . . 2_765 ?
C3 C4 C9 C8 -178.0(10) . . . . ?
C3 C4 C5 C6 178.0(10) . . . . ?
C4 C9 C8 C7 0.0 . . . . ?
C4 C9 C8 C10 -179.2(11) . . . . ?
C9 C4 C5 C6 0.0 . . . . ?
C9 C8 C7 C7 -178.4(9) . . . 2_665 ?
C9 C8 C7 C6 0.0 . . . . ?
C9 C8 C10 C11 68.6(7) . . . . ?
C9 C8 C10 O11 -35.7(7) . . . . ?
C8 C7 C6 C5 0.0 . . . . ?
C7 C8 C10 C11 -110.6(7) . . . . ?
C7 C8 C10 O11 145.1(7) . . . . ?
C7 C7 C6 C5 178.4(9) 2_665 . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C5 C4 C9 C8 0.0 . . . . ?
C14 C15 C16 C17 180.000(2) . . . . ?
C15 C16 C17 C18 0.000(4) . . . . ?
C15 C16 C17 C24 180.000(2) . . . . ?
C16 C15 C16 C17 0.000(3) 2_765 . . . ?
C16 C17 C18 C17 0.000(4) . . . 2_765 ?
C16 C17 C18 C19 180.000(3) . . . . ?
C16 C17 C24 C25 -102(5) . . . . ?
C16 C17 C24 O26 41(4) . . . . ?
C17 C18 C19 C20 -90.000(5) . . . . ?
C17 C18 C19 C20 -90.000(5) 2_765 . . 2_765 ?
C17 C18 C19 C20 90.000(5) 2_765 . . . ?
C17 C18 C19 C20 90.000(5) . . . 2_765 ?
C18 C17 C24 C25 78(5) . . . . ?
C18 C17 C24 O26 -139(4) . . . . ?
C18 C19 C20 C21 180.000(5) . . . . ?
C19 C20 C21 C22 0.000(8) . . . . ?
C20 C19 C20 C21 0.000(7) 2_765 . . . ?
C20 C21 C22 C21 0.000(8) . . . 2_765 ?
C20 C21 C22 C23 180.000(5) . . . . ?
C21 C22 C23 O24 0.000(5) . . . . ?
C21 C22 C23 O24 180.000(5) 2_765 . . . ?
C21 C22 C23 O24 180.000(5) . . . 2_765 ?
C21 C22 C23 O24 0.000(5) 2_765 . . 2_765 ?
C10 C8 C7 C7 0.9(11) . . . 2_665 ?
C10 C8 C7 C6 179.2(12) . . . . ?
C24 C17 C18 C17 180.000(2) . . . 2_765 ?
C24 C17 C18 C19 0.000(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Mounted in a polymer sleeve'
_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT084_WUF-30              
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.49 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_PLAT602_WUF-30              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: This is a highly porous MOF with ca. 0.9 nm channels.
;
_vrf_PLAT049_WUF-30              
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 ......... 0.7341 Check
RESPONSE: This is typical and expected for a porous MOF system like this.
;
_vrf_PLAT082_WUF-30              
;
PROBLEM: High R1 Value .................................. 0.18 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_PLAT109_WUF-30              
;
PROBLEM: Twinning Matrix is inverted Laue group operation ? Check
RESPONSE: Yes, acknowledged.
;
_vrf_PLAT341_WUF-30              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.028 Ang.
RESPONSE:  Acknowledged. This is typical in the analysis of highly porous
MOFs.
;
_vrf_PLAT910_WUF-30              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
RESPONSE: This is likely to come from the method of collection (only \w-scans).
;
_vrf_PLAT930_WUF-30              
;
PROBLEM: FCF-based Twin Law ( 1 0 1)[ 1 0 1] Est.d BASF 0.09 Check
RESPONSE: ...
;
_vrf_PLAT602_WUF-31              
;
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-31              
;
PROBLEM: Torsion Calc -90.0(8), Rep -90.00 ...... 9.90 s.u.-R
RESPONSE: ...
;
_vrf_PLAT049_WUF-31              
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 ......... 0.7430 Check
RESPONSE: This is typical and expected for a porous MOF system like this.
;
_vrf_PLAT213_WUF-31              
;
PROBLEM: Atom C17 has ADP max/min Ratio ..... 4.2 oblate
RESPONSE: Considering the data quality, we don't think the ADPs require 
further manipulation.
;
_vrf_PLAT220_WUF-31              
;
PROBLEM: NonSolvent Resd 1 O Ueq(max) / Ueq(min) Range 6.3 Ratio
RESPONSE: ...
;
_vrf_PLAT341_WUF-31              
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01747 Ang.
RESPONSE: Acknowledged. This is typical in the analysis of highly porous
MOFs.
;
_vrf_PLAT369_WUF-31              
;
PROBLEM: Long C(sp2)-C(sp2) Bond C22 - C23 . 1.57 Ang.
RESPONSE: This is a bit long and a contributing reason is the modelling
of the phenyl rings are regular hexagons. This is actually a remarkably
good refinement of one of these IRMOF-9 systems and no further action is
being taken here.
;
_vrf_PLAT420_WUF-31              
;
PROBLEM: D-H Without Acceptor O11 --H11 . Please Check
RESPONSE: Solvent atoms that would act as H-bond acceptors lie in the pores of 
the MOF and are unresolved.

;
_vrf_PLAT934_WUF-31              
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers .. 2 Check
RESPONSE: Overall this is a great data set and I consider that no further
reflections need removing.
;
# end Validation Reply Form
_chemical_properties_physical    Air-sensitive
