# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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_PhTPDC_0m
_database_code_depnum_ccdc_archive 'CCDC 1408711'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;
_audit_creation_date             2015-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            PhTPDC
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C38 H26 O4 S2, 2(C H4 O)'
_chemical_formula_sum            'C40 H34 O6 S2'
_chemical_formula_weight         674.79
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.994(2)
_cell_length_b                   10.490(3)
_cell_length_c                   16.062(4)
_cell_angle_alpha                103.726(7)
_cell_angle_beta                 94.369(7)
_cell_angle_gamma                98.139(7)
_cell_volume                     1608.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    90
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0937
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26867
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.47
_diffrn_reflns_theta_min         2.03
_diffrn_ambient_temperature      90
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus rotating anode'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_special_details          ?
_reflns_number_gt                4258
_reflns_number_total             6632
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6632
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0878P)²+0.6165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C7(H7), C10(H10), C11(H11), C14(H14), C20(H20), C23(H23),
 C24(H24), C25(H25), C26(H26), C27(H27), C31(H31), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C30(H30A,H30B,H30C), C40(H40A,H40B,H40C), C39(H39A,H39B,
 H39C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4), O6(H6), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
S1 S 0.15611(9) 0.38180(9) 0.91411(5) 0.0242(2) Uani 1 d . . .
S2 S 0.46341(9) -0.04421(9) 0.86767(6) 0.0283(2) Uani 1 d . . .
O1 O -0.4519(2) 0.2196(2) 0.57430(16) 0.0317(6) Uani 1 d . . .
O2 O -0.3080(2) 0.3336(2) 0.68972(16) 0.0308(6) Uani 1 d . . .
H2 H -0.3609 0.3893 0.6909 0.046 Uiso 1 calc . . GR
O3 O 0.3033(2) -0.4975(2) 0.59822(15) 0.0308(6) Uani 1 d . . .
O4 O 0.2657(3) -0.5207(3) 0.45543(15) 0.0323(6) Uani 1 d . . .
H4 H 0.3186 -0.5766 0.4537 0.048 Uiso 1 calc . . GR
C1 C -0.3481(3) 0.2323(3) 0.6234(2) 0.0245(8) Uani 1 d . . .
C2 C -0.2557(3) 0.1314(3) 0.6116(2) 0.0229(7) Uani 1 d . . .
C3 C -0.2778(3) 0.0324(3) 0.5348(2) 0.0242(8) Uani 1 d . . .
H3 H -0.3505 0.0302 0.4925 0.029 Uiso 1 calc . . R
C4 C -0.1946(3) -0.0620(3) 0.5203(2) 0.0230(7) Uani 1 d . . .
H4A H -0.2098 -0.1289 0.4675 0.028 Uiso 1 calc . . R
C5 C -0.0865(3) -0.0610(3) 0.5827(2) 0.0206(7) Uani 1 d . . .
C6 C -0.0625(3) 0.0400(3) 0.6604(2) 0.0201(7) Uani 1 d . . .
C7 C -0.1515(3) 0.1344(3) 0.6737(2) 0.0215(7) Uani 1 d . . .
H7 H -0.1392 0.2012 0.7264 0.026 Uiso 1 calc . . R
C8 C 0.2523(3) -0.4656(3) 0.5361(2) 0.0250(8) Uani 1 d . . .
C9 C 0.1645(3) -0.3603(3) 0.5464(2) 0.0218(7) Uani 1 d . . .
C10 C 0.0696(3) -0.3564(3) 0.4779(2) 0.0229(7) Uani 1 d . . .
H10 H 0.0630 -0.4186 0.4235 0.027 Uiso 1 calc . . R
C11 C -0.0131(3) -0.2615(3) 0.4909(2) 0.0228(7) Uani 1 d . . .
H11 H -0.0806 -0.2622 0.4458 0.027 Uiso 1 calc . . R
C12 C -0.0013(3) -0.1636(3) 0.5686(2) 0.0203(7) Uani 1 d . . .
C13 C 0.0989(3) -0.1636(3) 0.6362(2) 0.0193(7) Uani 1 d . . .
C14 C 0.1771(3) -0.2673(3) 0.6233(2) 0.0213(7) Uani 1 d . . .
H14 H 0.2402 -0.2724 0.6693 0.026 Uiso 1 calc . . R
C15 C 0.0481(3) 0.0435(3) 0.7264(2) 0.0202(7) Uani 1 d . . .
C16 C 0.1224(3) -0.0582(3) 0.7146(2) 0.0200(7) Uani 1 d . . .
C17 C 0.0799(3) 0.1531(3) 0.8063(2) 0.0215(7) Uani 1 d . . .
C18 C 0.1192(3) 0.2863(3) 0.8089(2) 0.0226(7) Uani 1 d . . .
C19 C 0.1389(4) 0.3518(3) 0.7367(2) 0.0271(8) Uani 1 d . . .
H19A H 0.0508 0.3456 0.7035 0.041 Uiso 1 calc . . GR
H19B H 0.1999 0.3073 0.6990 0.041 Uiso 1 calc . . GR
H19C H 0.1789 0.4456 0.7603 0.041 Uiso 1 calc . . GR
C20 C 0.0809(3) 0.1329(3) 0.8911(2) 0.0227(7) Uani 1 d . . .
H20 H 0.0557 0.0476 0.9014 0.027 Uiso 1 calc . . R
C21 C 0.1207(3) 0.2445(3) 0.9562(2) 0.0226(7) Uani 1 d . . .
C22 C 0.1351(3) 0.2578(3) 1.0500(2) 0.0227(7) Uani 1 d . . .
C23 C 0.1740(3) 0.1534(3) 1.0822(2) 0.0255(8) Uani 1 d . . .
H23 H 0.1926 0.0760 1.0434 0.031 Uiso 1 calc . . R
C24 C 0.1855(4) 0.1624(4) 1.1699(2) 0.0303(8) Uani 1 d . . .
H24 H 0.2110 0.0907 1.1906 0.036 Uiso 1 calc . . R
C25 C 0.1601(4) 0.2751(4) 1.2277(2) 0.0310(9) Uani 1 d . . .
H25 H 0.1672 0.2806 1.2878 0.037 Uiso 1 calc . . R
C26 C 0.1241(4) 0.3798(4) 1.1965(2) 0.0316(9) Uani 1 d . . .
H26 H 0.1087 0.4585 1.2355 0.038 Uiso 1 calc . . R
C27 C 0.1109(4) 0.3696(4) 1.1087(2) 0.0277(8) Uani 1 d . . .
H27 H 0.0845 0.4412 1.0882 0.033 Uiso 1 calc . . R
C28 C 0.2326(3) -0.0644(3) 0.7814(2) 0.0223(7) Uani 1 d . . .
C29 C 0.3638(3) -0.0029(4) 0.7884(2) 0.0262(8) Uani 1 d . . .
C30 C 0.4224(4) 0.0891(4) 0.7376(2) 0.0340(9) Uani 1 d . . .
H30A H 0.4052 0.1792 0.7627 0.051 Uiso 1 calc . . GR
H30B H 0.3798 0.0588 0.6777 0.051 Uiso 1 calc . . GR
H30C H 0.5207 0.0898 0.7389 0.051 Uiso 1 calc . . GR
C31 C 0.2137(3) -0.1457(3) 0.8404(2) 0.0229(7) Uani 1 d . . .
H31 H 0.1284 -0.1966 0.8432 0.027 Uiso 1 calc . . R
C32 C 0.3286(4) -0.1441(3) 0.8925(2) 0.0253(8) Uani 1 d . . .
C33 C 0.3402(3) -0.2121(3) 0.9624(2) 0.0254(8) Uani 1 d . . .
C34 C 0.2324(3) -0.2262(3) 1.0115(2) 0.0258(8) Uani 1 d . . .
H34 H 0.1523 -0.1916 0.9993 0.031 Uiso 1 calc . . R
C35 C 0.2398(4) -0.2897(4) 1.0775(2) 0.0317(9) Uani 1 d . . .
H35 H 0.1650 -0.2989 1.1100 0.038 Uiso 1 calc . . R
C36 C 0.3566(4) -0.3398(4) 1.0963(2) 0.0338(9) Uani 1 d . . .
H36 H 0.3615 -0.3842 1.1413 0.041 Uiso 1 calc . . R
C37 C 0.4657(4) -0.3252(4) 1.0496(2) 0.0357(9) Uani 1 d . . .
H37 H 0.5459 -0.3588 1.0630 0.043 Uiso 1 calc . . R
C38 C 0.4588(4) -0.2614(4) 0.9830(2) 0.0294(8) Uani 1 d . . .
H38 H 0.5344 -0.2512 0.9514 0.035 Uiso 1 calc . . R
O6 O 0.4737(3) 0.5000(3) 0.29609(18) 0.0532(9) Uani 1 d . . .
H6 H 0.5435 0.5220 0.3322 0.080 Uiso 1 calc . . GR
C40 C 0.5089(4) 0.4356(4) 0.2146(2) 0.0356(9) Uani 1 d . . .
H40A H 0.5670 0.3703 0.2219 0.053 Uiso 1 calc . . GR
H40B H 0.5580 0.5017 0.1890 0.053 Uiso 1 calc . . GR
H40C H 0.4259 0.3902 0.1765 0.053 Uiso 1 calc . . GR
O5 O 0.5687(3) 0.6908(3) 0.55531(16) 0.0374(7) Uani 1 d . . .
H5 H 0.5468 0.7171 0.5114 0.056 Uiso 1 calc . . GR
C39 C 0.5574(4) 0.7897(4) 0.6306(2) 0.0329(9) Uani 1 d . . .
H39A H 0.4732 0.8256 0.6229 0.049 Uiso 1 calc . . GR
H39B H 0.6355 0.8616 0.6409 0.049 Uiso 1 calc . . GR
H39C H 0.5556 0.7503 0.6802 0.049 Uiso 1 calc . . GR


_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
S1 C18 1.730(3) . ?
S1 C21 1.735(3) . ?
S2 C29 1.730(4) . ?
S2 C32 1.718(4) . ?
O1 C1 1.226(4) . ?
O2 H2 0.8400 . ?
O2 C1 1.304(4) . ?
O3 C8 1.223(4) . ?
O4 H4 0.8400 . ?
O4 C8 1.313(4) . ?
C1 C2 1.489(5) . ?
C2 C3 1.391(5) . ?
C2 C7 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.415(4) . ?
C5 C6 1.411(5) . ?
C5 C12 1.451(4) . ?
C6 C7 1.412(4) . ?
C6 C15 1.462(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.492(5) . ?
C9 C10 1.410(5) . ?
C9 C14 1.365(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.401(5) . ?
C12 C13 1.420(4) . ?
C13 C14 1.413(5) . ?
C13 C16 1.443(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(4) . ?
C15 C17 1.485(5) . ?
C16 C28 1.497(5) . ?
C17 C18 1.387(5) . ?
C17 C20 1.428(4) . ?
C18 C19 1.493(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C21 1.359(5) . ?
C21 C22 1.474(4) . ?
C22 C23 1.406(5) . ?
C22 C27 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.360(5) . ?
C28 C31 1.423(5) . ?
C29 C30 1.493(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.364(5) . ?
C32 C33 1.472(5) . ?
C33 C34 1.394(5) . ?
C33 C38 1.407(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.382(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(5) . ?
C38 H38 0.9500 . ?
O6 H6 0.8400 . ?
O6 C40 1.418(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C39 1.418(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 S1 C21 92.64(16) . . ?
C32 S2 C29 92.74(17) . . ?
C1 O2 H2 109.5 . . ?
C8 O4 H4 109.5 . . ?
O1 C1 O2 123.9(3) . . ?
O1 C1 C2 122.1(3) . . ?
O2 C1 C2 114.0(3) . . ?
C3 C2 C1 117.6(3) . . ?
C7 C2 C1 122.1(3) . . ?
C7 C2 C3 120.4(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4A 119.5 . . ?
C3 C4 C5 120.9(3) . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 C12 120.9(3) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 C12 119.6(3) . . ?
C5 C6 C7 118.0(3) . . ?
C5 C6 C15 120.8(3) . . ?
C7 C6 C15 121.1(3) . . ?
C2 C7 C6 121.3(3) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
O3 C8 O4 124.5(3) . . ?
O3 C8 C9 121.7(3) . . ?
O4 C8 C9 113.8(3) . . ?
C10 C9 C8 120.7(3) . . ?
C14 C9 C8 119.2(3) . . ?
C14 C9 C10 120.2(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.2(3) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C5 122.8(3) . . ?
C11 C12 C13 118.8(3) . . ?
C13 C12 C5 118.5(3) . . ?
C12 C13 C16 120.6(3) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C16 121.3(3) . . ?
C9 C14 C13 121.7(3) . . ?
C9 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C6 C15 C17 121.6(3) . . ?
C16 C15 C6 119.0(3) . . ?
C16 C15 C17 119.4(3) . . ?
C13 C16 C28 117.0(3) . . ?
C15 C16 C13 121.2(3) . . ?
C15 C16 C28 121.8(3) . . ?
C18 C17 C15 125.0(3) . . ?
C18 C17 C20 111.2(3) . . ?
C20 C17 C15 123.7(3) . . ?
C17 C18 S1 111.1(2) . . ?
C17 C18 C19 129.8(3) . . ?
C19 C18 S1 119.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20 122.5 . . ?
C21 C20 C17 115.1(3) . . ?
C21 C20 H20 122.5 . . ?
C20 C21 S1 109.9(2) . . ?
C20 C21 C22 128.8(3) . . ?
C22 C21 S1 121.3(3) . . ?
C23 C22 C21 119.5(3) . . ?
C27 C22 C21 122.6(3) . . ?
C27 C22 C23 117.9(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 119.1(3) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.0(3) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.7(3) . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C16 124.5(3) . . ?
C29 C28 C31 112.2(3) . . ?
C31 C28 C16 123.1(3) . . ?
C28 C29 S2 110.9(3) . . ?
C28 C29 C30 127.7(3) . . ?
C30 C29 S2 121.4(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31 122.9 . . ?
C32 C31 C28 114.2(3) . . ?
C32 C31 H31 122.9 . . ?
C31 C32 S2 110.0(3) . . ?
C31 C32 C33 127.0(3) . . ?
C33 C32 S2 123.0(3) . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 C38 118.2(3) . . ?
C38 C33 C32 122.0(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C40 O6 H6 109.5 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 O5 H5 109.5 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
S1 C21 C22 C23 -147.8(3) . . . . ?
S1 C21 C22 C27 32.7(5) . . . . ?
S2 C32 C33 C34 143.9(3) . . . . ?
S2 C32 C33 C38 -34.6(5) . . . . ?
O1 C1 C2 C3 10.6(5) . . . . ?
O1 C1 C2 C7 -169.5(3) . . . . ?
O2 C1 C2 C3 -169.3(3) . . . . ?
O2 C1 C2 C7 10.6(5) . . . . ?
O3 C8 C9 C10 -157.2(3) . . . . ?
O3 C8 C9 C14 22.8(5) . . . . ?
O4 C8 C9 C10 21.3(4) . . . . ?
O4 C8 C9 C14 -158.7(3) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
C1 C2 C7 C6 -178.2(3) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C3 C2 C7 C6 1.7(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C4 C5 C12 177.8(3) . . . . ?
C4 C5 C6 C7 2.1(4) . . . . ?
C4 C5 C6 C15 179.7(3) . . . . ?
C4 C5 C12 C11 5.5(5) . . . . ?
C4 C5 C12 C13 -175.1(3) . . . . ?
C5 C6 C7 C2 -2.3(5) . . . . ?
C5 C6 C15 C16 -4.6(4) . . . . ?
C5 C6 C15 C17 176.5(3) . . . . ?
C5 C12 C13 C14 177.2(3) . . . . ?
C5 C12 C13 C16 -4.7(4) . . . . ?
C6 C5 C12 C11 -175.5(3) . . . . ?
C6 C5 C12 C13 3.9(4) . . . . ?
C6 C15 C16 C13 3.9(4) . . . . ?
C6 C15 C16 C28 -177.0(3) . . . . ?
C6 C15 C17 C18 -60.9(4) . . . . ?
C6 C15 C17 C20 122.7(3) . . . . ?
C7 C2 C3 C4 -0.7(5) . . . . ?
C7 C6 C15 C16 173.0(3) . . . . ?
C7 C6 C15 C17 -5.9(5) . . . . ?
C8 C9 C10 C11 177.3(3) . . . . ?
C8 C9 C14 C13 178.6(3) . . . . ?
C9 C10 C11 C12 3.6(5) . . . . ?
C10 C9 C14 C13 -1.4(5) . . . . ?
C10 C11 C12 C5 178.8(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C14 -3.3(4) . . . . ?
C11 C12 C13 C16 174.7(3) . . . . ?
C12 C5 C6 C7 -177.0(3) . . . . ?
C12 C5 C6 C15 0.7(4) . . . . ?
C12 C13 C14 C9 4.4(5) . . . . ?
C12 C13 C16 C15 0.8(5) . . . . ?
C12 C13 C16 C28 -178.4(3) . . . . ?
C13 C16 C28 C29 93.3(4) . . . . ?
C13 C16 C28 C31 -81.1(4) . . . . ?
C14 C9 C10 C11 -2.7(5) . . . . ?
C14 C13 C16 C15 178.8(3) . . . . ?
C14 C13 C16 C28 -0.4(4) . . . . ?
C15 C6 C7 C2 180.0(3) . . . . ?
C15 C16 C28 C29 -85.9(4) . . . . ?
C15 C16 C28 C31 99.8(4) . . . . ?
C15 C17 C18 S1 -176.7(2) . . . . ?
C15 C17 C18 C19 0.0(6) . . . . ?
C15 C17 C20 C21 176.1(3) . . . . ?
C16 C13 C14 C9 -173.7(3) . . . . ?
C16 C15 C17 C18 120.3(4) . . . . ?
C16 C15 C17 C20 -56.1(4) . . . . ?
C16 C28 C29 S2 -175.2(3) . . . . ?
C16 C28 C29 C30 4.9(6) . . . . ?
C16 C28 C31 C32 176.0(3) . . . . ?
C17 C15 C16 C13 -177.3(3) . . . . ?
C17 C15 C16 C28 1.8(4) . . . . ?
C17 C20 C21 S1 1.0(4) . . . . ?
C17 C20 C21 C22 -178.8(3) . . . . ?
C18 S1 C21 C20 -0.8(3) . . . . ?
C18 S1 C21 C22 179.1(3) . . . . ?
C18 C17 C20 C21 -0.7(4) . . . . ?
C20 C17 C18 S1 0.1(3) . . . . ?
C20 C17 C18 C19 176.8(3) . . . . ?
C20 C21 C22 C23 32.0(5) . . . . ?
C20 C21 C22 C27 -147.5(4) . . . . ?
C21 S1 C18 C17 0.4(3) . . . . ?
C21 S1 C18 C19 -176.7(3) . . . . ?
C21 C22 C23 C24 -178.6(3) . . . . ?
C21 C22 C27 C26 179.5(3) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C23 C22 C27 C26 0.0(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C27 1.6(5) . . . . ?
C25 C26 C27 C22 -1.3(5) . . . . ?
C27 C22 C23 C24 0.9(5) . . . . ?
C28 C31 C32 S2 -1.3(4) . . . . ?
C28 C31 C32 C33 176.8(3) . . . . ?
C29 S2 C32 C31 0.9(3) . . . . ?
C29 S2 C32 C33 -177.2(3) . . . . ?
C29 C28 C31 C32 1.0(4) . . . . ?
C31 C28 C29 S2 -0.3(4) . . . . ?
C31 C28 C29 C30 179.8(3) . . . . ?
C31 C32 C33 C34 -33.9(5) . . . . ?
C31 C32 C33 C38 147.5(4) . . . . ?
C32 S2 C29 C28 -0.4(3) . . . . ?
C32 S2 C29 C30 179.6(3) . . . . ?
C32 C33 C34 C35 179.9(3) . . . . ?
C32 C33 C38 C37 -180.0(3) . . . . ?
C33 C34 C35 C36 0.4(6) . . . . ?
C34 C33 C38 C37 1.5(5) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C35 C36 C37 C38 -0.6(6) . . . . ?
C36 C37 C38 C33 -0.4(6) . . . . ?
C38 C33 C34 C35 -1.5(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'in oil'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_UBMOF-2_0m
_database_code_depnum_ccdc_archive 'CCDC 1408712'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;
_audit_creation_date             2015-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
# start Validation Reply Form
_vrf_THETM01_UBMOF-2_0m          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The strong ligand and solvent disorder present in many MOF crystals 
greatly diminishes (and effectively eliminates) high-resolution data.  The  
disorder, refinement details and other relevant details 
related to this structure are discussed in the manuscript.
;
# end Validation Reply Form
_chemical_name_common            UBMOF-2
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '0.03(C336 H72 O104 Zn32)'
_chemical_formula_sum            'C12 H3 O3.25 Zn'
_chemical_formula_weight         264.51
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x, -z, y'
6 'x, -y, -z'
7 'x, z, -y'
8 'z, y, -x'
9 '-x, y, -z'
10 '-z, y, x'
11 'z, x, y'
12 'y, z, x'
13 '-y, -z, x'
14 'z, -x, -y'
15 '-y, z, -x'
16 '-z, -x, y'
17 '-z, x, -y'
18 'y, -z, -x'
19 'y, x, -z'
20 '-y, -x, -z'
21 '-x, z, y'
22 '-x, -z, -y'
23 'z, -y, x'
24 '-z, -y, -x'
25 'x, y+1/2, z+1/2'
26 '-y, x+1/2, z+1/2'
27 '-x, -y+1/2, z+1/2'
28 'y, -x+1/2, z+1/2'
29 'x, -z+1/2, y+1/2'
30 'x, -y+1/2, -z+1/2'
31 'x, z+1/2, -y+1/2'
32 'z, y+1/2, -x+1/2'
33 '-x, y+1/2, -z+1/2'
34 '-z, y+1/2, x+1/2'
35 'z, x+1/2, y+1/2'
36 'y, z+1/2, x+1/2'
37 '-y, -z+1/2, x+1/2'
38 'z, -x+1/2, -y+1/2'
39 '-y, z+1/2, -x+1/2'
40 '-z, -x+1/2, y+1/2'
41 '-z, x+1/2, -y+1/2'
42 'y, -z+1/2, -x+1/2'
43 'y, x+1/2, -z+1/2'
44 '-y, -x+1/2, -z+1/2'
45 '-x, z+1/2, y+1/2'
46 '-x, -z+1/2, -y+1/2'
47 'z, -y+1/2, x+1/2'
48 '-z, -y+1/2, -x+1/2'
49 'x+1/2, y, z+1/2'
50 '-y+1/2, x, z+1/2'
51 '-x+1/2, -y, z+1/2'
52 'y+1/2, -x, z+1/2'
53 'x+1/2, -z, y+1/2'
54 'x+1/2, -y, -z+1/2'
55 'x+1/2, z, -y+1/2'
56 'z+1/2, y, -x+1/2'
57 '-x+1/2, y, -z+1/2'
58 '-z+1/2, y, x+1/2'
59 'z+1/2, x, y+1/2'
60 'y+1/2, z, x+1/2'
61 '-y+1/2, -z, x+1/2'
62 'z+1/2, -x, -y+1/2'
63 '-y+1/2, z, -x+1/2'
64 '-z+1/2, -x, y+1/2'
65 '-z+1/2, x, -y+1/2'
66 'y+1/2, -z, -x+1/2'
67 'y+1/2, x, -z+1/2'
68 '-y+1/2, -x, -z+1/2'
69 '-x+1/2, z, y+1/2'
70 '-x+1/2, -z, -y+1/2'
71 'z+1/2, -y, x+1/2'
72 '-z+1/2, -y, -x+1/2'
73 'x+1/2, y+1/2, z'
74 '-y+1/2, x+1/2, z'
75 '-x+1/2, -y+1/2, z'
76 'y+1/2, -x+1/2, z'
77 'x+1/2, -z+1/2, y'
78 'x+1/2, -y+1/2, -z'
79 'x+1/2, z+1/2, -y'
80 'z+1/2, y+1/2, -x'
81 '-x+1/2, y+1/2, -z'
82 '-z+1/2, y+1/2, x'
83 'z+1/2, x+1/2, y'
84 'y+1/2, z+1/2, x'
85 '-y+1/2, -z+1/2, x'
86 'z+1/2, -x+1/2, -y'
87 '-y+1/2, z+1/2, -x'
88 '-z+1/2, -x+1/2, y'
89 '-z+1/2, x+1/2, -y'
90 'y+1/2, -z+1/2, -x'
91 'y+1/2, x+1/2, -z'
92 '-y+1/2, -x+1/2, -z'
93 '-x+1/2, z+1/2, y'
94 '-x+1/2, -z+1/2, -y'
95 'z+1/2, -y+1/2, x'
96 '-z+1/2, -y+1/2, -x'
97 '-x, -y, -z'
98 'y, -x, -z'
99 'x, y, -z'
100 '-y, x, -z'
101 '-x, z, -y'
102 '-x, y, z'
103 '-x, -z, y'
104 '-z, -y, x'
105 'x, -y, z'
106 'z, -y, -x'
107 '-z, -x, -y'
108 '-y, -z, -x'
109 'y, z, -x'
110 '-z, x, y'
111 'y, -z, x'
112 'z, x, -y'
113 'z, -x, y'
114 '-y, z, x'
115 '-y, -x, z'
116 'y, x, z'
117 'x, -z, -y'
118 'x, z, y'
119 '-z, y, -x'
120 'z, y, x'
121 '-x, -y+1/2, -z+1/2'
122 'y, -x+1/2, -z+1/2'
123 'x, y+1/2, -z+1/2'
124 '-y, x+1/2, -z+1/2'
125 '-x, z+1/2, -y+1/2'
126 '-x, y+1/2, z+1/2'
127 '-x, -z+1/2, y+1/2'
128 '-z, -y+1/2, x+1/2'
129 'x, -y+1/2, z+1/2'
130 'z, -y+1/2, -x+1/2'
131 '-z, -x+1/2, -y+1/2'
132 '-y, -z+1/2, -x+1/2'
133 'y, z+1/2, -x+1/2'
134 '-z, x+1/2, y+1/2'
135 'y, -z+1/2, x+1/2'
136 'z, x+1/2, -y+1/2'
137 'z, -x+1/2, y+1/2'
138 '-y, z+1/2, x+1/2'
139 '-y, -x+1/2, z+1/2'
140 'y, x+1/2, z+1/2'
141 'x, -z+1/2, -y+1/2'
142 'x, z+1/2, y+1/2'
143 '-z, y+1/2, -x+1/2'
144 'z, y+1/2, x+1/2'
145 '-x+1/2, -y, -z+1/2'
146 'y+1/2, -x, -z+1/2'
147 'x+1/2, y, -z+1/2'
148 '-y+1/2, x, -z+1/2'
149 '-x+1/2, z, -y+1/2'
150 '-x+1/2, y, z+1/2'
151 '-x+1/2, -z, y+1/2'
152 '-z+1/2, -y, x+1/2'
153 'x+1/2, -y, z+1/2'
154 'z+1/2, -y, -x+1/2'
155 '-z+1/2, -x, -y+1/2'
156 '-y+1/2, -z, -x+1/2'
157 'y+1/2, z, -x+1/2'
158 '-z+1/2, x, y+1/2'
159 'y+1/2, -z, x+1/2'
160 'z+1/2, x, -y+1/2'
161 'z+1/2, -x, y+1/2'
162 '-y+1/2, z, x+1/2'
163 '-y+1/2, -x, z+1/2'
164 'y+1/2, x, z+1/2'
165 'x+1/2, -z, -y+1/2'
166 'x+1/2, z, y+1/2'
167 '-z+1/2, y, -x+1/2'
168 'z+1/2, y, x+1/2'
169 '-x+1/2, -y+1/2, -z'
170 'y+1/2, -x+1/2, -z'
171 'x+1/2, y+1/2, -z'
172 '-y+1/2, x+1/2, -z'
173 '-x+1/2, z+1/2, -y'
174 '-x+1/2, y+1/2, z'
175 '-x+1/2, -z+1/2, y'
176 '-z+1/2, -y+1/2, x'
177 'x+1/2, -y+1/2, z'
178 'z+1/2, -y+1/2, -x'
179 '-z+1/2, -x+1/2, -y'
180 '-y+1/2, -z+1/2, -x'
181 'y+1/2, z+1/2, -x'
182 '-z+1/2, x+1/2, y'
183 'y+1/2, -z+1/2, x'
184 'z+1/2, x+1/2, -y'
185 'z+1/2, -x+1/2, y'
186 '-y+1/2, z+1/2, x'
187 '-y+1/2, -x+1/2, z'
188 'y+1/2, x+1/2, z'
189 'x+1/2, -z+1/2, -y'
190 'x+1/2, z+1/2, y'
191 '-z+1/2, y+1/2, -x'
192 'z+1/2, y+1/2, x'

_cell_length_a                   34.001(3)
_cell_length_b                   34.001(3)
_cell_length_c                   34.001(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     39307(5)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   multi-scan'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.2267
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            86799
_diffrn_reflns_theta_full        17.63
_diffrn_reflns_theta_max         17.63
_diffrn_reflns_theta_min         1.99
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  optics
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_reflns_number_gt                534
_reflns_number_total             698
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0874
_refine_ls_restrained_S_all      1.149
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.2732
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C4(0.375) C3(0.375) H3(0.375) C6(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.28271(3) 0.21729(3) 0.21729(3) 0.0975(15) Uani 1 d . . 6 S T P
O2 O 0.2500 0.2500 0.2500 0.095(6) Uani 1 d . . 24 S T P
O1 O 0.27335(18) 0.22665(18) 0.1629(2) 0.149(3) Uani 1 d . . 2 S T P
C4 C 0.2746(5) 0.2254(5) 0.0459(8) 0.210(10) Uiso 0.75 d . . 2 S T P
C2 C 0.2500 0.2500 0.1037(7) 0.177(8) Uiso 1 d . . 4 S T P
C1 C 0.2500 0.2500 0.1476(6) 0.128(6) Uiso 1 d . . 4 S T P
C5 C 0.2500 0.2500 0.0226(6) 0.195(9) Uiso 1 d . . 4 S T P
C3 C 0.2731(6) 0.2269(6) 0.0847(8) 0.215(10) Uiso 0.75 d . . 2 S T P
H3 H 0.2899 0.2101 0.0993 0.258 Uiso 0.75 calc . . 2 RS T P
C6 C 0.2686(13) 0.1850(13) 0.0255(12) 0.196(16) Uiso 0.25 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 Zn1 3.146(3) 148 ?
Zn1 Zn1 3.146(3) 122 ?
Zn1 Zn1 3.146(3) 75 ?
Zn1 O2 1.927(2) . ?
Zn1 O1 1.903(8) 63 ?
Zn1 O1 1.903(8) . ?
Zn1 O1 1.903(8) 88 ?
O2 Zn1 1.926(2) 122 ?
O2 Zn1 1.926(2) 75 ?
O2 Zn1 1.926(2) 148 ?
O1 C1 1.238(10) . ?
C4 C5 1.42(2) . ?
C4 C3 1.32(3) . ?
C4 C6 1.55(4) 187 ?
C4 C6 1.55(4) . ?
C2 C1 1.49(2) . ?
C2 C3 1.28(2) 75 ?
C2 C3 1.28(2) . ?
C1 O1 1.238(10) 75 ?
C5 C4 1.42(2) 75 ?
C5 C5 1.54(4) 169 ?
C3 H3 0.9500 . ?
C6 C6 1.74(8) 99 ?

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
Zn1 Zn1 Zn1 60.0 75 122 ?
Zn1 Zn1 Zn1 60.0 148 122 ?
Zn1 Zn1 Zn1 60.0 148 75 ?
O2 Zn1 Zn1 35.3 . 122 ?
O2 Zn1 Zn1 35.3 . 148 ?
O2 Zn1 Zn1 35.3 . 75 ?
O1 Zn1 Zn1 76.3(3) 88 148 ?
O1 Zn1 Zn1 76.3(3) 63 122 ?
O1 Zn1 Zn1 76.3(3) . 75 ?
O1 Zn1 Zn1 124.7(2) 63 148 ?
O1 Zn1 Zn1 124.7(2) . 148 ?
O1 Zn1 Zn1 124.7(2) . 122 ?
O1 Zn1 Zn1 124.7(2) 88 75 ?
O1 Zn1 Zn1 124.7(2) 88 122 ?
O1 Zn1 Zn1 124.7(2) 63 75 ?
O1 Zn1 O2 111.6(3) . . ?
O1 Zn1 O2 111.6(3) 63 . ?
O1 Zn1 O2 111.6(3) 88 . ?
O1 Zn1 O1 107.3(3) 88 63 ?
O1 Zn1 O1 107.3(3) . 63 ?
O1 Zn1 O1 107.3(3) . 88 ?
Zn1 O2 Zn1 109.5 148 122 ?
Zn1 O2 Zn1 109.5 75 . ?
Zn1 O2 Zn1 109.471(1) 122 . ?
Zn1 O2 Zn1 109.471(1) 148 75 ?
Zn1 O2 Zn1 109.471(1) 148 . ?
Zn1 O2 Zn1 109.5 122 75 ?
C1 O1 Zn1 128.6(11) . . ?
C5 C4 C6 101(2) . . ?
C5 C4 C6 101(2) . 187 ?
C3 C4 C5 121(3) . . ?
C3 C4 C6 118(2) . . ?
C3 C4 C6 118(2) . 187 ?
C6 C4 C6 92(4) 187 . ?
C3 C2 C1 120.2(17) . . ?
C3 C2 C1 120.2(17) 75 . ?
C3 C2 C3 120(3) . 75 ?
O1 C1 O1 130.2(19) 75 . ?
O1 C1 C2 114.9(10) 75 . ?
O1 C1 C2 114.9(10) . . ?
C4 C5 C4 112(3) 75 . ?
C4 C5 C5 123.9(15) . 169 ?
C4 C5 C5 123.9(15) 75 169 ?
C4 C3 H3 118.3 . . ?
C2 C3 C4 123(3) . . ?
C2 C3 H3 118.3 . . ?
C4 C6 C6 116.5(19) . 99 ?

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 Zn1 O2 Zn1 -120.0 75 . . 148 ?
Zn1 Zn1 O2 Zn1 -120.0 122 . . 75 ?
Zn1 Zn1 O2 Zn1 120.0 75 . . 122 ?
Zn1 Zn1 O2 Zn1 120.0 122 . . 148 ?
Zn1 Zn1 O2 Zn1 -120.0 148 . . 122 ?
Zn1 Zn1 O2 Zn1 120.0 148 . . 75 ?
Zn1 Zn1 O1 C1 0.000(2) 75 . . . ?
Zn1 Zn1 O1 C1 -37.43(11) 148 . . . ?
Zn1 Zn1 O1 C1 37.43(11) 122 . . . ?
Zn1 O1 C1 O1 0.010(3) . . . 75 ?
Zn1 O1 C1 C2 180.000(2) . . . . ?
O2 Zn1 O1 C1 0.000(2) . . . . ?
O1 Zn1 O2 Zn1 120.0 88 . . 75 ?
O1 Zn1 O2 Zn1 0.0 . . . 75 ?
O1 Zn1 O2 Zn1 -120.0 88 . . 122 ?
O1 Zn1 O2 Zn1 0.0 63 . . 122 ?
O1 Zn1 O2 Zn1 120.0 63 . . 148 ?
O1 Zn1 O2 Zn1 120.0 . . . 122 ?
O1 Zn1 O2 Zn1 -120.0 . . . 148 ?
O1 Zn1 O2 Zn1 -120.0 63 . . 75 ?
O1 Zn1 O2 Zn1 0.0 88 . . 148 ?
O1 Zn1 O1 C1 -122.5(3) 88 . . . ?
O1 Zn1 O1 C1 122.5(3) 63 . . . ?
C1 C2 C3 C4 180.000(2) . . . . ?
C5 C4 C3 C2 0.000(3) . . . . ?
C5 C4 C6 C6 42.8(19) . . . 99 ?
C3 C4 C5 C4 0.000(4) . . . 75 ?
C3 C4 C5 C5 180.000(3) . . . 169 ?
C3 C4 C6 C6 177.1(17) . . . 99 ?
C3 C2 C1 O1 179.991(2) . . . 75 ?
C3 C2 C1 O1 180.000(2) 75 . . . ?
C3 C2 C1 O1 0.000(2) . . . . ?
C3 C2 C1 O1 -0.009(2) 75 . . 75 ?
C3 C2 C3 C4 0.000(4) 75 . . . ?
C6 C4 C5 C4 -133(2) 187 . . 75 ?
C6 C4 C5 C4 133(2) . . . 75 ?
C6 C4 C5 C5 -47(2) . . . 169 ?
C6 C4 C5 C5 47(2) 187 . . 169 ?
C6 C4 C3 C2 -125(2) . . . . ?
C6 C4 C3 C2 125(2) 187 . . . ?
C6 C4 C6 C6 -59(3) 187 . . 99 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.725 -0.247 -0.950 31864.9 867.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
