# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_BMOF-2-dioxole
_database_code_depnum_ccdc_archive 'CCDC 905267'
#TrackingRef 'revised_Cif_combined.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 N3 O13 Zn2'
_chemical_formula_weight         776.26
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'
N N 0.0061 0.0033 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   10.8947(6)
_cell_length_b                   10.9708(6)
_cell_length_c                   13.9891(7)
_cell_angle_alpha                81.540(2)
_cell_angle_beta                 89.016(2)
_cell_angle_gamma                87.658(2)
_cell_volume                     1652.35(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5566
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.23
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_max          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             788
_exptl_absorpt_coefficient_mu    1.522
__exptl_absorpt_correction_type  multi-scan
_exptl_absorpt_correction_T_min  0.8742
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14015
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0956
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.34
_reflns_number_total             5482
_reflns_number_gt                3503
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 152 32 ' '
2 0.009 0.107 0.478 20 1 ' '
3 -0.011 0.878 0.525 16 1 ' '
_platon_squeeze_details          
;
_vrf_
SQUEEZE found ~ 16 electron that can be accounted for DMF or CHCl3 solvent
molecules. Alert A on low completeness is due to the weak diffraction data.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+1.9581P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5482
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.27300(6) 0.33617(7) 0.39297(5) 0.0175(2) Uani 1 1 d . . .
Zn2 Zn 0.27704(6) 0.37777(7) 0.18076(5) 0.0176(2) Uani 1 1 d . . .
N1 N 0.2748(5) 0.3317(5) 0.5383(4) 0.0223(13) Uani 1 1 d . . .
O4 O 0.2674(5) 0.5245(4) 0.3558(4) 0.0376(13) Uani 1 1 d . . .
O1 O 0.0919(4) 0.3395(5) 0.3682(3) 0.0322(12) Uani 1 1 d . . .
O2 O 0.0960(4) 0.3850(5) 0.2074(3) 0.0423(15) Uani 1 1 d . . .
O8 O 0.4564(4) 0.3352(5) 0.3668(3) 0.0358(13) Uani 1 1 d . . .
O7 O 0.4583(4) 0.3598(6) 0.2077(4) 0.0503(16) Uani 1 1 d . . .
O5 O 0.2712(6) 0.1921(5) 0.2200(4) 0.0536(16) Uani 1 1 d . . .
O6 O 0.2767(5) 0.1522(4) 0.3790(4) 0.0375(13) Uani 1 1 d . . .
N2 N 0.2777(5) 0.3773(5) 0.0372(4) 0.0215(13) Uani 1 1 d . . .
O3 O 0.2826(5) 0.5586(5) 0.1954(4) 0.0462(15) Uani 1 1 d . . .
C2 C 0.2738(6) 0.5931(6) 0.2766(5) 0.0256(16) Uani 1 1 d . . .
C3 C 0.2741(6) 0.7285(6) 0.2792(5) 0.0281(17) Uani 1 1 d . . .
C1 C 0.0421(6) 0.3581(6) 0.2871(5) 0.0247(16) Uani 1 1 d . . .
C13 C 0.3106(7) 0.9396(7) 0.2083(5) 0.0322(18) Uani 1 1 d . . .
C10 C 0.2764(6) 0.3550(6) 0.8409(4) 0.0231(16) Uani 1 1 d . . .
C16 C -0.1562(6) 0.3360(6) 0.2032(5) 0.0239(16) Uani 1 1 d . . .
C5 C 0.3788(6) 0.3456(8) 0.5841(5) 0.0343(19) Uani 1 1 d . . .
H5 H 0.4517 0.3519 0.5485 0.041 Uiso 1 1 calc R . .
C6 C 0.3828(6) 0.3510(8) 0.6809(5) 0.036(2) Uani 1 1 d . . .
H6 H 0.4578 0.3592 0.7096 0.043 Uiso 1 1 calc R . .
C7 C 0.2759(6) 0.3443(6) 0.7369(5) 0.0240(16) Uani 1 1 d . . .
C15 C -0.0941(6) 0.3468(6) 0.2861(5) 0.0226(15) Uani 1 1 d . . .
C8 C 0.3816(6) 0.3659(8) -0.0133(5) 0.036(2) Uani 1 1 d . . .
H8 H 0.4557 0.3647 0.0189 0.043 Uiso 1 1 calc R . .
C11 C 0.1690(6) 0.3705(8) -0.1071(5) 0.039(2) Uani 1 1 d . . .
H11 H 0.0934 0.3737 -0.1374 0.046 Uiso 1 1 calc R . .
C4 C 0.1719(6) 0.3241(7) 0.5917(5) 0.0347(19) Uani 1 1 d . . .
H4 H 0.0982 0.3159 0.5611 0.042 Uiso 1 1 calc R . .
C14 C 0.2410(7) 0.7764(7) 0.3624(5) 0.038(2) Uani 1 1 d . . .
H14 H 0.2176 0.7227 0.4167 0.046 Uiso 1 1 calc R . .
C9 C 0.3851(6) 0.3558(8) -0.1083(5) 0.038(2) Uani 1 1 d . . .
H9 H 0.4603 0.3494 -0.1400 0.045 Uiso 1 1 calc R . .
C12 C 0.3100(6) 0.8137(7) 0.2017(5) 0.0314(18) Uani 1 1 d . . .
O12 O -0.1136(4) 0.3312(5) 0.1123(3) 0.0316(12) Uani 1 1 d . . .
O11 O 0.6759(4) 0.3260(5) 0.1120(3) 0.0342(13) Uani 1 1 d . . .
O9 O 0.3515(5) 1.0013(5) 0.1215(4) 0.0496(15) Uani 1 1 d . . .
C17 C 0.7154(6) 0.3315(7) 0.2038(5) 0.0257(16) Uani 1 1 d . . .
O10 O 0.3473(5) 0.7932(5) 0.1112(4) 0.0438(14) Uani 1 1 d . . .
C20 C -0.1645(6) 0.3502(7) 0.3705(5) 0.0280(17) Uani 1 1 d . . .
H20 H -0.1252 0.3554 0.4282 0.034 Uiso 1 1 calc R . .
C25 C 0.5103(6) 0.3451(6) 0.2864(5) 0.0242(16) Uani 1 1 d . . .
C18 C 0.6444(6) 0.3386(7) 0.2851(5) 0.0256(16) Uani 1 1 d . . .
C21 C 0.2748(6) 0.9877(7) 0.2913(5) 0.0302(17) Uani 1 1 d . . .
C24 C 0.1691(6) 0.3277(7) 0.6891(5) 0.035(2) Uani 1 1 d . . .
H24 H 0.0951 0.3190 0.7232 0.042 Uiso 1 1 calc R . .
C22 C 0.2415(7) 0.9008(7) 0.3677(5) 0.038(2) Uani 1 1 d . . .
H22 H 0.2182 0.9273 0.4258 0.045 Uiso 1 1 calc R . .
C23 C 0.1742(6) 0.3809(7) -0.0114(5) 0.036(2) Uani 1 1 d . . .
H23 H 0.1007 0.3912 0.0217 0.043 Uiso 1 1 calc R . .
C19 C -0.2882(6) 0.3462(6) 0.3698(5) 0.0252(17) Uani 1 1 d . . .
H19 H -0.3313 0.3485 0.4275 0.030 Uiso 1 1 calc R . .
C26 C 0.2748(6) 0.1221(7) 0.2974(5) 0.0298(17) Uani 1 1 d . . .
C27 C -0.2149(6) 0.2967(7) 0.0589(5) 0.0326(18) Uani 1 1 d . . .
H27A H -0.2089 0.2093 0.0543 0.039 Uiso 1 1 calc R . .
H27B H -0.2160 0.3426 -0.0059 0.039 Uiso 1 1 calc R . .
C28 C 0.3965(9) 0.9077(8) 0.0661(6) 0.055(2) Uani 1 1 d . . .
H28A H 0.3694 0.9270 -0.0003 0.066 Uiso 1 1 calc R . .
H28B H 0.4856 0.9022 0.0663 0.066 Uiso 1 1 calc R . .
O100 O 0.2873(9) 0.0060(9) 0.8402(6) 0.119(3) Uani 1 1 d . . .
N3 N 0.3061(10) -0.0022(8) 0.6816(6) 0.073(3) Uani 1 1 d . . .
C29 C 0.1779(10) -0.0076(9) 0.6605(9) 0.086(4) Uani 1 1 d . . .
H29A H 0.1680 -0.0045 0.5922 0.129 Uiso 1 1 calc R . .
H29B H 0.1337 0.0613 0.6817 0.129 Uiso 1 1 calc R . .
H29C H 0.1465 -0.0830 0.6937 0.129 Uiso 1 1 calc R . .
C30 C 0.3960(11) -0.0127(11) 0.6010(9) 0.103(4) Uani 1 1 d . . .
H30A H 0.3525 -0.0111 0.5417 0.155 Uiso 1 1 calc R . .
H30B H 0.4433 -0.0889 0.6147 0.155 Uiso 1 1 calc R . .
H30C H 0.4499 0.0551 0.5949 0.155 Uiso 1 1 calc R . .
C31 C 0.3422(18) 0.0013(15) 0.7687(10) 0.138(7) Uani 1 1 d . . .
H31 H 0.4271 -0.0001 0.7753 0.165 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0258(5) 0.0190(5) 0.0076(4) -0.0017(3) 0.0000(3) -0.0012(3)
Zn2 0.0263(5) 0.0188(5) 0.0080(4) -0.0025(3) -0.0001(3) -0.0009(3)
N1 0.027(3) 0.025(3) 0.015(3) -0.005(3) 0.002(2) -0.001(3)
O4 0.072(4) 0.013(3) 0.027(3) 0.000(2) 0.003(2) -0.004(2)
O1 0.029(3) 0.052(3) 0.016(2) -0.003(3) 0.000(2) -0.006(2)
O2 0.035(3) 0.078(4) 0.013(3) -0.002(3) 0.002(2) -0.011(3)
O8 0.025(3) 0.061(4) 0.021(3) -0.005(3) 0.005(2) -0.003(2)
O7 0.027(3) 0.102(5) 0.021(3) -0.005(3) -0.004(2) 0.002(3)
O5 0.114(5) 0.017(3) 0.030(3) -0.003(3) -0.003(3) 0.000(3)
O6 0.061(4) 0.019(3) 0.034(3) -0.007(3) -0.004(2) -0.001(2)
N2 0.027(3) 0.023(3) 0.014(3) 0.000(3) -0.002(2) 0.000(3)
O3 0.089(4) 0.022(3) 0.029(3) -0.004(3) 0.003(3) -0.009(3)
C2 0.026(4) 0.022(4) 0.028(4) -0.001(4) 0.005(3) -0.001(3)
C3 0.042(5) 0.018(4) 0.023(4) 0.002(3) -0.003(3) -0.004(3)
C1 0.035(4) 0.020(4) 0.019(4) -0.002(3) -0.005(3) -0.002(3)
C13 0.046(5) 0.026(4) 0.023(4) 0.001(4) -0.006(3) 0.001(4)
C10 0.036(4) 0.023(4) 0.010(3) -0.002(3) 0.002(3) -0.002(3)
C16 0.037(4) 0.024(4) 0.013(3) -0.010(3) 0.000(3) 0.002(3)
C5 0.022(4) 0.066(6) 0.016(4) -0.009(4) 0.002(3) -0.002(4)
C6 0.021(4) 0.064(6) 0.023(4) -0.010(4) -0.001(3) 0.003(4)
C7 0.039(4) 0.020(4) 0.012(3) 0.000(3) -0.002(3) 0.002(3)
C15 0.025(4) 0.026(4) 0.017(3) -0.003(3) 0.001(3) -0.001(3)
C8 0.030(4) 0.066(6) 0.015(4) -0.016(4) 0.000(3) -0.001(4)
C11 0.030(4) 0.073(6) 0.014(4) -0.005(4) -0.001(3) -0.011(4)
C4 0.031(4) 0.054(5) 0.022(4) -0.011(4) 0.001(3) -0.018(4)
C14 0.069(6) 0.021(4) 0.023(4) 0.002(4) 0.012(4) -0.008(4)
C9 0.027(4) 0.067(6) 0.020(4) -0.010(4) -0.002(3) 0.001(4)
C12 0.038(4) 0.033(5) 0.024(4) -0.004(4) -0.004(3) -0.004(4)
O12 0.030(3) 0.052(4) 0.015(2) -0.011(3) 0.0025(19) -0.002(2)
O11 0.030(3) 0.057(4) 0.017(2) -0.010(3) -0.003(2) -0.003(2)
O9 0.093(5) 0.030(3) 0.025(3) 0.000(3) 0.011(3) -0.013(3)
C17 0.030(4) 0.031(4) 0.018(4) -0.009(3) -0.004(3) 0.000(3)
O10 0.071(4) 0.033(3) 0.027(3) -0.002(3) 0.008(3) -0.014(3)
C20 0.027(4) 0.038(5) 0.019(4) 0.000(4) -0.007(3) -0.002(3)
C25 0.030(4) 0.019(4) 0.024(4) -0.004(3) 0.000(3) -0.003(3)
C18 0.028(4) 0.031(4) 0.017(3) -0.002(3) -0.004(3) -0.001(3)
C21 0.045(5) 0.023(4) 0.024(4) -0.008(4) -0.003(3) 0.002(3)
C24 0.031(4) 0.061(6) 0.014(3) -0.009(4) 0.007(3) -0.015(4)
C22 0.067(6) 0.025(4) 0.021(4) -0.006(4) 0.005(4) 0.005(4)
C23 0.029(4) 0.062(6) 0.017(4) -0.010(4) 0.006(3) -0.005(4)
C19 0.027(4) 0.035(4) 0.012(3) 0.000(3) 0.008(3) 0.004(3)
C26 0.034(4) 0.023(4) 0.032(5) -0.003(4) -0.007(3) -0.006(3)
C27 0.034(4) 0.050(5) 0.018(4) -0.018(4) 0.003(3) 0.001(4)
C28 0.086(7) 0.038(5) 0.044(5) -0.013(5) 0.023(5) -0.016(5)
O100 0.169(10) 0.122(8) 0.058(6) 0.000(6) 0.016(6) 0.017(6)
N3 0.117(8) 0.055(6) 0.048(5) -0.010(5) -0.016(5) -0.011(5)
C29 0.095(9) 0.047(7) 0.116(11) -0.010(7) -0.010(8) -0.004(6)
C30 0.117(11) 0.097(11) 0.090(10) 0.003(8) -0.016(8) 0.005(8)
C31 0.23(2) 0.121(14) 0.062(9) 0.012(10) -0.028(11) -0.051(13)
_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 2.007(4) . ?
Zn1 O8 2.025(4) . ?
Zn1 N1 2.027(5) . ?
Zn1 O4 2.054(5) . ?
Zn1 O6 2.055(5) . ?
Zn1 Zn2 2.9362(10) . ?
Zn2 O2 2.002(5) . ?
Zn2 N2 2.009(5) . ?
Zn2 O7 2.013(5) . ?
Zn2 O3 2.027(5) . ?
Zn2 O5 2.033(5) . ?
N1 C5 1.336(8) . ?
N1 C4 1.336(8) . ?
O4 C2 1.247(8) . ?
O1 C1 1.252(8) . ?
O2 C1 1.252(8) . ?
O8 C25 1.253(8) . ?
O7 C25 1.232(8) . ?
O5 C26 1.233(8) . ?
O6 C26 1.235(8) . ?
N2 C23 1.322(8) . ?
N2 C8 1.335(8) . ?
O3 C2 1.250(8) . ?
C2 C3 1.491(9) . ?
C3 C14 1.382(10) . ?
C3 C12 1.385(10) . ?
C1 C15 1.495(9) . ?
C13 O9 1.376(9) . ?
C13 C21 1.389(10) . ?
C13 C12 1.398(10) . ?
C10 C11 1.386(9) 1_556 ?
C10 C9 1.392(9) 1_556 ?
C10 C7 1.476(8) . ?
C16 O12 1.353(7) . ?
C16 C15 1.375(9) . ?
C16 C17 1.401(9) 1_455 ?
C5 C6 1.365(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(9) . ?
C6 H6 0.9300 . ?
C7 C24 1.384(9) . ?
C15 C20 1.402(9) . ?
C8 C9 1.350(9) . ?
C8 H8 0.9300 . ?
C11 C23 1.362(9) . ?
C11 C10 1.386(9) 1_554 ?
C11 H11 0.9300 . ?
C4 C24 1.368(9) . ?
C4 H4 0.9300 . ?
C14 C22 1.377(10) . ?
C14 H14 0.9300 . ?
C9 C10 1.392(9) 1_554 ?
C9 H9 0.9300 . ?
C12 O10 1.370(8) . ?
O12 C27 1.437(8) . ?
O11 C17 1.371(7) . ?
O11 C27 1.442(8) 1_655 ?
O9 C28 1.441(9) . ?
C17 C18 1.375(9) . ?
C17 C16 1.401(9) 1_655 ?
O10 C28 1.440(9) . ?
C20 C19 1.351(8) . ?
C20 H20 0.9300 . ?
C25 C18 1.460(9) . ?
C18 C19 1.419(9) 1_655 ?
C21 C22 1.378(10) . ?
C21 C26 1.489(9) 1_565 ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C19 C18 1.419(9) 1_455 ?
C19 H19 0.9300 . ?
C26 C21 1.489(9) 1_545 ?
C27 O11 1.442(8) 1_455 ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
O100 C31 1.163(17) . ?
N3 C31 1.293(15) . ?
N3 C29 1.437(12) . ?
N3 C30 1.495(14) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31 0.9300 . ?
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 O8 159.73(19) . . ?
O1 Zn1 N1 101.31(19) . . ?
O8 Zn1 N1 99.0(2) . . ?
O1 Zn1 O4 88.3(2) . . ?
O8 Zn1 O4 88.8(2) . . ?
N1 Zn1 O4 97.5(2) . . ?
O1 Zn1 O6 87.4(2) . . ?
O8 Zn1 O6 88.5(2) . . ?
N1 Zn1 O6 102.5(2) . . ?
O4 Zn1 O6 160.1(2) . . ?
O1 Zn1 Zn2 80.40(13) . . ?
O8 Zn1 Zn2 79.47(13) . . ?
N1 Zn1 Zn2 172.35(16) . . ?
O4 Zn1 Zn2 75.08(14) . . ?
O6 Zn1 Zn2 85.00(15) . . ?
O2 Zn2 N2 100.3(2) . . ?
O2 Zn2 O7 158.7(2) . . ?
N2 Zn2 O7 100.7(2) . . ?
O2 Zn2 O3 89.2(2) . . ?
N2 Zn2 O3 104.3(2) . . ?
O7 Zn2 O3 88.9(2) . . ?
O2 Zn2 O5 87.1(2) . . ?
N2 Zn2 O5 96.9(2) . . ?
O7 Zn2 O5 87.1(3) . . ?
O3 Zn2 O5 158.8(2) . . ?
O2 Zn2 Zn1 79.18(13) . . ?
N2 Zn2 Zn1 170.97(16) . . ?
O7 Zn2 Zn1 79.51(14) . . ?
O3 Zn2 Zn1 84.71(15) . . ?
O5 Zn2 Zn1 74.11(15) . . ?
C5 N1 C4 116.7(6) . . ?
C5 N1 Zn1 121.1(4) . . ?
C4 N1 Zn1 122.0(4) . . ?
C2 O4 Zn1 132.7(5) . . ?
C1 O1 Zn1 126.1(4) . . ?
C1 O2 Zn2 127.5(5) . . ?
C25 O8 Zn1 127.6(4) . . ?
C25 O7 Zn2 128.6(5) . . ?
C26 O5 Zn2 134.9(5) . . ?
C26 O6 Zn1 119.2(5) . . ?
C23 N2 C8 116.3(6) . . ?
C23 N2 Zn2 121.5(5) . . ?
C8 N2 Zn2 122.1(4) . . ?
C2 O3 Zn2 121.2(5) . . ?
O4 C2 O3 125.9(7) . . ?
O4 C2 C3 117.0(6) . . ?
O3 C2 C3 117.1(6) . . ?
C14 C3 C12 115.5(7) . . ?
C14 C3 C2 120.9(6) . . ?
C12 C3 C2 123.6(6) . . ?
O2 C1 O1 126.0(6) . . ?
O2 C1 C15 117.5(6) . . ?
O1 C1 C15 116.5(6) . . ?
O9 C13 C21 128.5(7) . . ?
O9 C13 C12 108.6(6) . . ?
C21 C13 C12 122.8(7) . . ?
C11 C10 C9 115.8(6) 1_556 1_556 ?
C11 C10 C7 122.1(6) 1_556 . ?
C9 C10 C7 122.1(6) 1_556 . ?
O12 C16 C15 130.3(6) . . ?
O12 C16 C17 109.0(5) . 1_455 ?
C15 C16 C17 120.8(6) . 1_455 ?
N1 C5 C6 123.0(6) . . ?
N1 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C5 C6 C7 120.7(6) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C24 C7 C6 115.9(6) . . ?
C24 C7 C10 122.1(6) . . ?
C6 C7 C10 122.0(6) . . ?
C16 C15 C20 117.1(6) . . ?
C16 C15 C1 122.3(6) . . ?
C20 C15 C1 120.6(6) . . ?
N2 C8 C9 123.7(7) . . ?
N2 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C23 C11 C10 119.9(6) . 1_554 ?
C23 C11 H11 120.1 . . ?
C10 C11 H11 120.1 1_554 . ?
N1 C4 C24 123.5(6) . . ?
N1 C4 H4 118.2 . . ?
C24 C4 H4 118.2 . . ?
C22 C14 C3 122.5(7) . . ?
C22 C14 H14 118.8 . . ?
C3 C14 H14 118.8 . . ?
C8 C9 C10 120.2(7) . 1_554 ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 1_554 . ?
O10 C12 C3 128.4(7) . . ?
O10 C12 C13 110.2(6) . . ?
C3 C12 C13 121.5(7) . . ?
C16 O12 C27 106.4(5) . . ?
C17 O11 C27 105.0(5) . 1_655 ?
C13 O9 C28 106.1(6) . . ?
O11 C17 C18 127.5(6) . . ?
O11 C17 C16 109.4(5) . 1_655 ?
C18 C17 C16 123.1(6) . 1_655 ?
C12 O10 C28 105.3(6) . . ?
C19 C20 C15 121.4(6) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
O7 C25 O8 124.7(6) . . ?
O7 C25 C18 117.3(6) . . ?
O8 C25 C18 118.0(6) . . ?
C17 C18 C19 114.6(6) . 1_655 ?
C17 C18 C25 124.3(6) . . ?
C19 C18 C25 121.0(6) 1_655 . ?
C22 C21 C13 114.5(7) . . ?
C22 C21 C26 123.0(6) . 1_565 ?
C13 C21 C26 122.4(7) . 1_565 ?
C4 C24 C7 120.2(6) . . ?
C4 C24 H24 119.9 . . ?
C7 C24 H24 119.9 . . ?
C14 C22 C21 123.2(7) . . ?
C14 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
N2 C23 C11 124.0(7) . . ?
N2 C23 H23 118.0 . . ?
C11 C23 H23 118.0 . . ?
C20 C19 C18 123.1(6) . 1_455 ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 1_455 . ?
O5 C26 O6 126.6(7) . . ?
O5 C26 C21 116.3(7) . 1_545 ?
O6 C26 C21 117.1(6) . 1_545 ?
O12 C27 O11 105.8(5) . 1_455 ?
O12 C27 H27A 110.6 . . ?
O11 C27 H27A 110.6 1_455 . ?
O12 C27 H27B 110.6 . . ?
O11 C27 H27B 110.6 1_455 . ?
H27A C27 H27B 108.7 . . ?
O10 C28 O9 106.6(6) . . ?
O10 C28 H28A 110.4 . . ?
O9 C28 H28A 110.4 . . ?
O10 C28 H28B 110.4 . . ?
O9 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C31 N3 C29 121.0(13) . . ?
C31 N3 C30 121.4(13) . . ?
C29 N3 C30 117.4(9) . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O100 C31 N3 131.4(19) . . ?
O100 C31 H31 114.3 . . ?
N3 C31 H31 114.3 . . ?
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
O1 Zn1 Zn2 O2 4.5(2) . . . . ?
O8 Zn1 Zn2 O2 -177.9(2) . . . . ?
N1 Zn1 Zn2 O2 -99.1(12) . . . . ?
O4 Zn1 Zn2 O2 -86.4(2) . . . . ?
O6 Zn1 Zn2 O2 92.7(2) . . . . ?
O1 Zn1 Zn2 N2 -83.0(10) . . . . ?
O8 Zn1 Zn2 N2 94.6(10) . . . . ?
N1 Zn1 Zn2 N2 173.5(15) . . . . ?
O4 Zn1 Zn2 N2 -173.8(10) . . . . ?
O6 Zn1 Zn2 N2 5.2(10) . . . . ?
O1 Zn1 Zn2 O7 -175.5(2) . . . . ?
O8 Zn1 Zn2 O7 2.1(2) . . . . ?
N1 Zn1 Zn2 O7 81.0(12) . . . . ?
O4 Zn1 Zn2 O7 93.7(2) . . . . ?
O6 Zn1 Zn2 O7 -87.3(2) . . . . ?
O1 Zn1 Zn2 O3 94.6(2) . . . . ?
O8 Zn1 Zn2 O3 -87.8(2) . . . . ?
N1 Zn1 Zn2 O3 -8.9(12) . . . . ?
O4 Zn1 Zn2 O3 3.8(2) . . . . ?
O6 Zn1 Zn2 O3 -177.2(2) . . . . ?
O1 Zn1 Zn2 O5 -85.6(2) . . . . ?
O8 Zn1 Zn2 O5 92.0(2) . . . . ?
N1 Zn1 Zn2 O5 170.9(12) . . . . ?
O4 Zn1 Zn2 O5 -176.4(2) . . . . ?
O6 Zn1 Zn2 O5 2.7(2) . . . . ?
O1 Zn1 N1 C5 -170.8(6) . . . . ?
O8 Zn1 N1 C5 8.9(6) . . . . ?
O4 Zn1 N1 C5 -81.0(6) . . . . ?
O6 Zn1 N1 C5 99.4(6) . . . . ?
Zn2 Zn1 N1 C5 -68.6(14) . . . . ?
O1 Zn1 N1 C4 4.1(6) . . . . ?
O8 Zn1 N1 C4 -176.2(6) . . . . ?
O4 Zn1 N1 C4 93.9(6) . . . . ?
O6 Zn1 N1 C4 -85.7(6) . . . . ?
Zn2 Zn1 N1 C4 106.2(12) . . . . ?
O1 Zn1 O4 C2 -85.1(6) . . . . ?
O8 Zn1 O4 C2 74.8(6) . . . . ?
N1 Zn1 O4 C2 173.7(6) . . . . ?
O6 Zn1 O4 C2 -7.4(11) . . . . ?
Zn2 Zn1 O4 C2 -4.6(6) . . . . ?
O8 Zn1 O1 C1 -8.8(10) . . . . ?
N1 Zn1 O1 C1 170.5(6) . . . . ?
O4 Zn1 O1 C1 73.2(6) . . . . ?
O6 Zn1 O1 C1 -87.3(6) . . . . ?
Zn2 Zn1 O1 C1 -2.0(6) . . . . ?
N2 Zn2 O2 C1 161.4(6) . . . . ?
O7 Zn2 O2 C1 -9.3(12) . . . . ?
O3 Zn2 O2 C1 -94.2(7) . . . . ?
O5 Zn2 O2 C1 64.9(7) . . . . ?
Zn1 Zn2 O2 C1 -9.4(6) . . . . ?
O1 Zn1 O8 C25 4.2(11) . . . . ?
N1 Zn1 O8 C25 -175.1(6) . . . . ?
O4 Zn1 O8 C25 -77.7(6) . . . . ?
O6 Zn1 O8 C25 82.5(6) . . . . ?
Zn2 Zn1 O8 C25 -2.7(6) . . . . ?
O2 Zn2 O7 C25 -3.0(12) . . . . ?
N2 Zn2 O7 C25 -173.7(7) . . . . ?
O3 Zn2 O7 C25 81.9(7) . . . . ?
O5 Zn2 O7 C25 -77.3(7) . . . . ?
Zn1 Zn2 O7 C25 -2.9(7) . . . . ?
O2 Zn2 O5 C26 -84.3(8) . . . . ?
N2 Zn2 O5 C26 175.7(8) . . . . ?
O7 Zn2 O5 C26 75.2(8) . . . . ?
O3 Zn2 O5 C26 -4.2(13) . . . . ?
Zn1 Zn2 O5 C26 -4.7(7) . . . . ?
O1 Zn1 O6 C26 78.1(5) . . . . ?
O8 Zn1 O6 C26 -82.0(5) . . . . ?
N1 Zn1 O6 C26 179.1(5) . . . . ?
O4 Zn1 O6 C26 0.2(9) . . . . ?
Zn2 Zn1 O6 C26 -2.5(5) . . . . ?
O2 Zn2 N2 C23 -0.2(6) . . . . ?
O7 Zn2 N2 C23 176.4(6) . . . . ?
O3 Zn2 N2 C23 -92.0(6) . . . . ?
O5 Zn2 N2 C23 88.1(6) . . . . ?
Zn1 Zn2 N2 C23 85.6(11) . . . . ?
O2 Zn2 N2 C8 -176.0(6) . . . . ?
O7 Zn2 N2 C8 0.5(6) . . . . ?
O3 Zn2 N2 C8 92.2(6) . . . . ?
O5 Zn2 N2 C8 -87.8(6) . . . . ?
Zn1 Zn2 N2 C8 -90.3(11) . . . . ?
O2 Zn2 O3 C2 74.0(6) . . . . ?
N2 Zn2 O3 C2 174.5(5) . . . . ?
O7 Zn2 O3 C2 -84.7(6) . . . . ?
O5 Zn2 O3 C2 -5.6(10) . . . . ?
Zn1 Zn2 O3 C2 -5.2(5) . . . . ?
Zn1 O4 C2 O3 2.2(11) . . . . ?
Zn1 O4 C2 C3 -176.2(4) . . . . ?
Zn2 O3 C2 O4 3.9(10) . . . . ?
Zn2 O3 C2 C3 -177.7(4) . . . . ?
O4 C2 C3 C14 -14.2(10) . . . . ?
O3 C2 C3 C14 167.3(7) . . . . ?
O4 C2 C3 C12 163.8(7) . . . . ?
O3 C2 C3 C12 -14.7(10) . . . . ?
Zn2 O2 C1 O1 11.8(12) . . . . ?
Zn2 O2 C1 C15 -168.1(4) . . . . ?
Zn1 O1 C1 O2 -4.4(11) . . . . ?
Zn1 O1 C1 C15 175.4(4) . . . . ?
C4 N1 C5 C6 0.6(12) . . . . ?
Zn1 N1 C5 C6 175.7(6) . . . . ?
N1 C5 C6 C7 -1.2(13) . . . . ?
C5 C6 C7 C24 2.2(12) . . . . ?
C5 C6 C7 C10 -177.4(7) . . . . ?
C11 C10 C7 C24 -11.4(11) 1_556 . . . ?
C9 C10 C7 C24 171.6(7) 1_556 . . . ?
C11 C10 C7 C6 168.2(8) 1_556 . . . ?
C9 C10 C7 C6 -8.8(11) 1_556 . . . ?
O12 C16 C15 C20 179.5(7) . . . . ?
C17 C16 C15 C20 1.4(10) 1_455 . . . ?
O12 C16 C15 C1 1.3(12) . . . . ?
C17 C16 C15 C1 -176.9(6) 1_455 . . . ?
O2 C1 C15 C16 15.5(10) . . . . ?
O1 C1 C15 C16 -164.4(7) . . . . ?
O2 C1 C15 C20 -162.7(7) . . . . ?
O1 C1 C15 C20 17.4(10) . . . . ?
C23 N2 C8 C9 -1.2(12) . . . . ?
Zn2 N2 C8 C9 174.8(6) . . . . ?
C5 N1 C4 C24 -1.2(12) . . . . ?
Zn1 N1 C4 C24 -176.3(6) . . . . ?
C12 C3 C14 C22 1.1(11) . . . . ?
C2 C3 C14 C22 179.3(7) . . . . ?
N2 C8 C9 C10 -1.1(13) . . . 1_554 ?
C14 C3 C12 O10 180.0(7) . . . . ?
C2 C3 C12 O10 1.9(12) . . . . ?
C14 C3 C12 C13 -0.8(10) . . . . ?
C2 C3 C12 C13 -178.9(6) . . . . ?
O9 C13 C12 O10 -1.4(8) . . . . ?
C21 C13 C12 O10 178.8(7) . . . . ?
O9 C13 C12 C3 179.3(7) . . . . ?
C21 C13 C12 C3 -0.5(11) . . . . ?
C15 C16 O12 C27 169.5(7) . . . . ?
C17 C16 O12 C27 -12.3(7) 1_455 . . . ?
C21 C13 O9 C28 170.2(8) . . . . ?
C12 C13 O9 C28 -9.7(8) . . . . ?
C27 O11 C17 C18 -169.6(7) 1_655 . . . ?
C27 O11 C17 C16 13.7(7) 1_655 . . 1_655 ?
C3 C12 O10 C28 -169.0(8) . . . . ?
C13 C12 O10 C28 11.8(8) . . . . ?
C16 C15 C20 C19 -1.6(10) . . . . ?
C1 C15 C20 C19 176.7(6) . . . . ?
Zn2 O7 C25 O8 2.0(12) . . . . ?
Zn2 O7 C25 C18 -178.1(5) . . . . ?
Zn1 O8 C25 O7 1.5(11) . . . . ?
Zn1 O8 C25 C18 -178.4(4) . . . . ?
O11 C17 C18 C19 -178.5(7) . . . 1_655 ?
C16 C17 C18 C19 -2.3(10) 1_655 . . 1_655 ?
O11 C17 C18 C25 -1.8(12) . . . . ?
C16 C17 C18 C25 174.4(7) 1_655 . . . ?
O7 C25 C18 C17 -9.0(11) . . . . ?
O8 C25 C18 C17 171.0(7) . . . . ?
O7 C25 C18 C19 167.5(7) . . . 1_655 ?
O8 C25 C18 C19 -12.5(10) . . . 1_655 ?
O9 C13 C21 C22 -178.2(7) . . . . ?
C12 C13 C21 C22 1.6(11) . . . . ?
O9 C13 C21 C26 0.7(12) . . . 1_565 ?
C12 C13 C21 C26 -179.5(6) . . . 1_565 ?
N1 C4 C24 C7 2.3(13) . . . . ?
C6 C7 C24 C4 -2.7(11) . . . . ?
C10 C7 C24 C4 176.9(7) . . . . ?
C3 C14 C22 C21 -0.1(12) . . . . ?
C13 C21 C22 C14 -1.3(11) . . . . ?
C26 C21 C22 C14 179.8(7) 1_565 . . . ?
C8 N2 C23 C11 1.8(12) . . . . ?
Zn2 N2 C23 C11 -174.3(6) . . . . ?
C10 C11 C23 N2 0.0(13) 1_554 . . . ?
C15 C20 C19 C18 -0.2(11) . . . 1_455 ?
Zn2 O5 C26 O6 4.5(13) . . . . ?
Zn2 O5 C26 C21 -176.6(5) . . . 1_545 ?
Zn1 O6 C26 O5 0.3(10) . . . . ?
Zn1 O6 C26 C21 -178.7(4) . . . 1_545 ?
C16 O12 C27 O11 20.4(7) . . . 1_455 ?
C12 O10 C28 O9 -17.4(8) . . . . ?
C13 O9 C28 O10 16.7(9) . . . . ?
C29 N3 C31 O100 -3(3) . . . . ?
C30 N3 C31 O100 -177.8(17) . . . . ?
_diffrn_measured_fraction_theta_max 0.907
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.907
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.127


data_IRMOF-1-dioxole
_database_code_depnum_ccdc_archive 'CCDC 905268'
#TrackingRef 'revised_Cif_combined.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H0 O19 Zn4'
_chemical_formula_weight         853.72
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'
_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'Fm-3m '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -z, y'
'x, z, -y'
'z, y, -x'
'-z, y, x'
'-y, x, z'
'y, -x, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'
'z, -y, x'
'-z, -y, -x'
'-x, z, y'
'-x, -z, -y'
'x, y+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-z, y+1/2, x+1/2'
'-y, x+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'x, -y+1/2, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y+1/2, z+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-z+1/2, y, x+1/2'
'-y+1/2, x, z+1/2'
'y+1/2, -x, z+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'x+1/2, -y, -z+1/2'
'-x+1/2, y, -z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-z+1/2, y+1/2, x'
'-y+1/2, x+1/2, z'
'y+1/2, -x+1/2, z'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'x+1/2, -y+1/2, -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'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'-x, -y, -z'
'-x, z, -y'
'-x, -z, y'
'-z, -y, x'
'z, -y, -x'
'y, -x, -z'
'-y, x, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-y, -x, z'
'y, x, z'
'-z, y, -x'
'z, y, x'
'x, -z, -y'
'x, z, y'
'-x, -y+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'z, -y+1/2, -x+1/2'
'y, -x+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-x, y+1/2, z+1/2'
'x, -y+1/2, z+1/2'
'x, y+1/2, -z+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'z+1/2, -y, -x+1/2'
'y+1/2, -x, -z+1/2'
'-y+1/2, x, -z+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'z+1/2, -y+1/2, -x'
'y+1/2, -x+1/2, -z'
'-y+1/2, x+1/2, -z'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-x+1/2, y+1/2, 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'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
_cell_length_a                   25.896(3)
_cell_length_b                   25.896(3)
_cell_length_c                   25.896(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     17367(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2779
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      56.68
_exptl_crystal_description       square
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_max          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    0.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8934
_exptl_absorpt_correction_T_max  0.9438
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4602
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         42.55
_reflns_number_total             312
_reflns_number_gt                267
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.037 -0.015 -0.011 11938 2885 ' '
_platon_squeeze_details          
;
;
_vrf_                            
;
SQUEEZE protocol found 2885 electron per unitcell that can be accounted
for DMF or CHCl3 solvent molecules. The dioxole functional groups were
severely disorder. Only oxygen atom of the dioxole was refined, disorder
over 4 position, thus the occupancy is 0.25. Alert B on this oxygen is
due to the unresolved disordered. We tried our best to resolve this
problem.
however, because it is special position disorder and thermal disorder,
it is difficult to assign a corrected occupancy.
Alert A on the low completeness and low sine(theta_max)/wavelength are
due to the quality of the crystal and the weak diffraction (lead to
low completeness). However, the structure here show the framework as we
expected. We have characterized the material via other method to ensure
the structure of the framework as well.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+121.6079P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         312
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1543
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.2500 0.2500 0.2500 0.037(6) Uani 1 24 d S . .
O2 O 0.28030(19) 0.21970(19) 0.1343(3) 0.074(3) Uani 1 2 d S . .
C2 C 0.2500 0.2500 0.0556(8) 0.065(5) Uani 1 4 d S . .
C1 C 0.2500 0.2500 0.1119(7) 0.061(5) Uani 1 4 d S . .
C3 C 0.2807(4) 0.2193(4) 0.0267(5) 0.122(6) Uani 1 2 d S . .
O3 O 0.3358(12) 0.1987(12) 0.0421(8) 0.19(2) Uani 0.25 1 d P . .
Zn1 Zn 0.29344(5) 0.20656(5) 0.20656(5) 0.0493(15) Uani 1 6 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.037(6) 0.037(6) 0.037(6) 0.000 0.000 0.000
O2 0.091(4) 0.091(4) 0.040(5) -0.001(4) 0.001(4) 0.024(4)
C2 0.084(10) 0.084(10) 0.028(15) 0.000 0.000 0.012(12)
C1 0.069(10) 0.069(10) 0.045(19) 0.000 0.000 0.006(12)
C3 0.161(9) 0.161(9) 0.043(10) -0.002(6) 0.002(6) 0.069(11)
O3 0.20(4) 0.26(5) 0.12(2) 0.047(18) -0.10(2) 0.10(4)
Zn1 0.0493(15) 0.0493(15) 0.0493(15) -0.0019(7) 0.0019(7) 0.0019(7)
_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
O1 Zn1 1.949(2) 146 ?
O1 Zn1 1.949(2) . ?
O1 Zn1 1.949(2) 172 ?
O1 Zn1 1.949(2) 171 ?
O2 C1 1.251(8) . ?
O2 Zn1 1.933(8) . ?
C2 C3 1.351(13) . ?
C2 C3 1.351(13) 90 ?
C2 C1 1.46(2) . ?
C1 O2 1.251(8) 90 ?
C3 C3 1.38(2) 114 ?
C3 O3 1.57(3) . ?
C3 O3 1.57(3) 187 ?
O3 O3 1.26(7) 187 ?
Zn1 O2 1.933(8) 60 ?
Zn1 O2 1.933(8) 85 ?
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 O1 Zn1 109.5 146 . ?
Zn1 O1 Zn1 109.5 146 172 ?
Zn1 O1 Zn1 109.5 . 172 ?
Zn1 O1 Zn1 109.5 146 171 ?
Zn1 O1 Zn1 109.5 . 171 ?
Zn1 O1 Zn1 109.5 172 171 ?
C1 O2 Zn1 131.9(10) . . ?
C3 C2 C3 112.6(19) . 90 ?
C3 C2 C1 123.7(9) . . ?
C3 C2 C1 123.7(9) 90 . ?
O2 C1 O2 125.0(16) 90 . ?
O2 C1 C2 117.5(8) 90 . ?
O2 C1 C2 117.5(8) . . ?
C2 C3 C3 123.7(9) . 114 ?
C2 C3 O3 126.3(14) . . ?
C3 C3 O3 104.7(10) 114 . ?
C2 C3 O3 126.3(14) . 187 ?
C3 C3 O3 104.7(10) 114 187 ?
O3 C3 O3 47(3) . 187 ?
O3 O3 C3 66.4(13) 187 . ?
O2 Zn1 O2 108.1(2) . 60 ?
O2 Zn1 O2 108.1(2) . 85 ?
O2 Zn1 O2 108.1(2) 60 85 ?
O2 Zn1 O1 110.8(2) . . ?
O2 Zn1 O1 110.8(2) 60 . ?
O2 Zn1 O1 110.8(2) 85 . ?
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 O2 -0.004(3) . . . 90 ?
Zn1 O2 C1 C2 180.000(1) . . . . ?
C3 C2 C1 O2 180.0 . . . 90 ?
C3 C2 C1 O2 0.000(1) 90 . . 90 ?
C3 C2 C1 O2 0.000(1) . . . . ?
C3 C2 C1 O2 179.996(1) 90 . . . ?
C3 C2 C3 C3 0.007(2) 90 . . 114 ?
C1 C2 C3 C3 180.003(1) . . . 114 ?
C3 C2 C3 O3 150.2(16) 90 . . . ?
C1 C2 C3 O3 -29.8(16) . . . . ?
C3 C2 C3 O3 -150.2(16) 90 . . 187 ?
C1 C2 C3 O3 29.8(16) . . . 187 ?
C2 C3 O3 O3 108.7(13) . . . 187 ?
C3 C3 O3 O3 -96.6(6) 114 . . 187 ?
C1 O2 Zn1 O2 121.6(3) . . . 60 ?
C1 O2 Zn1 O2 -121.6(3) . . . 85 ?
C1 O2 Zn1 O1 0.0 . . . . ?
Zn1 O1 Zn1 O2 120.0 146 . . . ?
Zn1 O1 Zn1 O2 -120.0 172 . . . ?
Zn1 O1 Zn1 O2 0.0 171 . . . ?
Zn1 O1 Zn1 O2 0.0 146 . . 60 ?
Zn1 O1 Zn1 O2 120.0 172 . . 60 ?
Zn1 O1 Zn1 O2 -120.0 171 . . 60 ?
Zn1 O1 Zn1 O2 -120.0 146 . . 85 ?
Zn1 O1 Zn1 O2 0.0 172 . . 85 ?
Zn1 O1 Zn1 O2 120.0 171 . . 85 ?
_diffrn_measured_fraction_theta_max 0.857
_diffrn_reflns_theta_full        42.55
_diffrn_measured_fraction_theta_full 0.857
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.054


data_MOF-1-dioxole
_database_code_depnum_ccdc_archive 'CCDC 905269'
#TrackingRef 'revised_Cif_combined.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H8 O12 Zn2'
_chemical_formula_weight         546.98
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'
_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P4(1)2(1)2 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
_cell_length_a                   19.5078(11)
_cell_length_b                   19.5078(11)
_cell_length_c                   13.8150(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5257.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9928
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.84
_exptl_crystal_description       Needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.25
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_max          0.50
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    1.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4541
_exptl_absorpt_correction_T_max  0.6514
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6219
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         28.27
_reflns_number_total             6219
_reflns_number_gt                5477
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.246 0.246 -0.012 557 242 ' '
2 0.254 0.746 -0.047 557 241 ' '
3 0.754 0.754 -0.009 557 242 ' '
4 0.746 0.254 0.030 557 241 ' '
_platon_squeeze_details          
;
_vrf_
SQUEEZE protocol found ~241 electron per unitcell that can be accounted for
DMF or CHCl3 solvent molecules. Alert A on High Ueq Neighbor Compared to
for O9 is unresolvable, however this must be an oxygen atom based on the
structure of the ligand. Alert B on C15 C16 is highly due to the quality of
the structure as the two atoms were assigned correctly and it have to be
carbon atoms based on the structure of our ligand.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+14.5785P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.75(2)
_refine_ls_number_reflns         6219
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.52993(2) 0.01260(2) 0.87155(3) 0.01876(12) Uani 1 1 d . . .
Zn2 Zn 0.51369(2) 0.51369(2) 0.5000 0.01924(15) Uani 1 2 d S . .
Zn3 Zn 0.52986(3) 0.47014(3) 0.7500 0.02147(16) Uani 1 2 d S . .
O1 O 0.55691(15) 0.03656(16) 1.0078(2) 0.0250(6) Uani 1 1 d . . .
O2 O 0.64659(18) 0.0130(3) 0.8522(3) 0.0555(14) Uani 1 1 d . . .
O3 O 0.5299(3) 0.10176(17) 0.8028(2) 0.0432(11) Uani 1 1 d . . .
O4 O 0.43175(19) 0.0073(3) 0.9042(3) 0.0673(17) Uani 1 1 d . . .
O5 O 0.53201(17) 0.44229(15) 0.6102(2) 0.0267(7) Uani 1 1 d . . .
O6 O 0.93176(19) 0.0430(3) 0.9706(3) 0.0576(14) Uani 1 1 d . . .
O7 O 0.75524(17) 0.0101(3) 0.7901(3) 0.0623(17) Uani 1 1 d . . .
O8 O 0.5393(3) 0.24507(18) 0.8326(2) 0.0542(14) Uani 1 1 d . . .
O9 O 0.5085(4) 0.3971(2) 0.4699(3) 0.089(2) Uani 1 1 d . . .
O10 O 0.5406(3) 0.35307(18) 0.7672(2) 0.0465(11) Uani 1 1 d . . .
C18 C 0.5437(3) -0.1094(3) 0.8123(4) 0.0332(11) Uiso 1 1 d . . .
O12 O 0.5217(2) 0.60145(19) 0.5709(3) 0.0391(9) Uiso 1 1 d . . .
O13 O 0.5529(2) -0.1019(2) 0.8987(3) 0.0541(12) Uiso 1 1 d . . .
C1 C 0.5201(4) 0.1122(2) 0.7168(3) 0.0372(13) Uani 1 1 d . . .
C2 C 0.8879(3) 0.0337(3) 0.9097(4) 0.0378(13) Uani 1 1 d . . .
C3 C 0.7585(2) 0.0270(4) 0.8857(3) 0.0370(12) Uani 1 1 d . . .
C4 C 0.8167(3) 0.0407(4) 0.9426(4) 0.0432(16) Uani 1 1 d . . .
C5 C 0.6935(2) 0.0296(3) 0.9231(3) 0.0342(12) Uani 1 1 d . . .
C6 C 0.5617(5) -0.3018(3) 0.7894(4) 0.058(2) Uani 1 1 d . . .
H6 H 0.5716 -0.3383 0.8327 0.070 Uiso 1 1 calc R . .
C7 C 0.5479(4) -0.1792(3) 0.7687(4) 0.0436(16) Uani 1 1 d . . .
C8 C 0.5676(5) -0.2360(3) 0.8201(4) 0.068(3) Uani 1 1 d . . .
H8 H 0.5869 -0.2287 0.8823 0.082 Uiso 1 1 calc R . .
C9 C 0.5222(5) 0.1854(3) 0.6788(4) 0.058(2) Uani 1 1 d . . .
C10 C 0.5300(3) 0.3078(2) 0.6961(4) 0.0337(11) Uani 1 1 d . . .
C11 C 0.5450(5) 0.3147(3) 0.8540(4) 0.072(3) Uani 1 1 d . . .
H11A H 0.5894 0.3238 0.8862 0.086 Uiso 1 1 calc R . .
H11B H 0.5078 0.3286 0.8987 0.086 Uiso 1 1 calc R . .
C12 C 0.5237(5) 0.3203(3) 0.5995(4) 0.068(3) Uani 1 1 d . . .
C13 C 0.5198(4) 0.3902(3) 0.5571(4) 0.0517(18) Uani 1 1 d . . .
C14 C 0.5298(3) 0.2411(3) 0.7380(4) 0.0336(11) Uiso 1 1 d . . .
C14A C 0.6846(5) -0.0202(6) 0.7733(8) 0.045(2) Uiso 0.60 1 d P . .
H14A H 0.6716 -0.0614 0.7344 0.054 Uiso 0.60 1 calc PR . .
C14B C 0.6837(5) 0.0130(6) 0.7603(8) 0.021(2) Uiso 0.40 1 d P . .
H14B H 0.6662 0.0315 0.6975 0.025 Uiso 0.40 1 calc PR . .
C15 C 0.5197(8) 0.2606(4) 0.5402(5) 0.143(7) Uani 1 1 d . . .
H15 H 0.5160 0.2650 0.4719 0.171 Uiso 1 1 calc R . .
C16 C 0.5210(9) 0.1992(4) 0.5801(6) 0.148(7) Uani 1 1 d . . .
H16 H 0.5212 0.1609 0.5376 0.178 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0209(2) 0.0206(2) 0.0147(2) -0.00186(18) 0.00158(18) 0.00074(16)
Zn2 0.0190(2) 0.0190(2) 0.0198(3) 0.00365(18) -0.00365(18) -0.0026(3)
Zn3 0.0211(2) 0.0211(2) 0.0221(3) 0.0040(2) 0.0040(2) -0.0002(3)
O1 0.0199(15) 0.0320(17) 0.0232(15) -0.0103(14) 0.0062(12) -0.0021(11)
O2 0.0213(17) 0.121(4) 0.0246(19) -0.025(2) 0.0022(14) -0.012(2)
O3 0.090(3) 0.0199(16) 0.0192(17) 0.0016(13) -0.007(2) -0.0025(19)
O4 0.0195(17) 0.149(5) 0.034(2) -0.023(3) 0.0005(16) -0.001(3)
O5 0.0363(18) 0.0211(14) 0.0227(15) 0.0057(12) 0.0026(14) 0.0039(13)
O6 0.0205(18) 0.117(4) 0.035(2) -0.020(2) -0.0069(16) 0.011(2)
O7 0.0194(17) 0.147(5) 0.0204(18) -0.035(3) -0.0003(14) 0.003(2)
O8 0.129(5) 0.0204(18) 0.0126(16) 0.0032(14) 0.001(2) -0.010(2)
O9 0.203(8) 0.026(2) 0.038(2) 0.0155(18) -0.048(3) -0.013(3)
O10 0.098(4) 0.0196(17) 0.0213(17) -0.0023(14) 0.006(2) -0.0087(19)
C1 0.071(4) 0.021(2) 0.020(2) -0.0029(18) -0.017(3) -0.004(3)
C2 0.022(2) 0.059(4) 0.033(3) -0.006(3) 0.003(2) -0.001(2)
C3 0.026(2) 0.075(4) 0.011(2) -0.012(3) 0.0009(17) -0.002(2)
C4 0.024(3) 0.088(5) 0.017(2) -0.007(3) 0.0022(19) -0.002(3)
C5 0.018(2) 0.069(4) 0.016(2) -0.005(2) -0.0021(17) 0.002(2)
C6 0.131(7) 0.029(3) 0.014(2) 0.001(2) -0.012(3) 0.013(4)
C7 0.088(5) 0.023(3) 0.020(2) 0.000(2) -0.008(3) 0.006(3)
C8 0.146(8) 0.036(3) 0.022(3) 0.006(3) -0.016(4) 0.007(4)
C9 0.127(7) 0.017(2) 0.031(3) -0.004(2) -0.031(4) -0.001(3)
C10 0.048(3) 0.024(2) 0.029(3) 0.001(2) -0.002(2) 0.000(2)
C11 0.177(9) 0.020(3) 0.017(3) 0.000(2) 0.002(4) -0.016(4)
C12 0.158(8) 0.022(3) 0.025(3) 0.006(2) -0.035(4) -0.009(4)
C13 0.091(5) 0.025(3) 0.039(3) 0.005(2) -0.036(4) -0.009(3)
C15 0.36(2) 0.046(4) 0.025(3) 0.004(3) -0.051(7) 0.000(9)
C16 0.36(2) 0.030(4) 0.049(5) -0.004(3) -0.074(9) -0.036(8)
_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 O4 1.970(4) . ?
Zn1 O3 1.982(3) . ?
Zn1 O1 2.010(3) . ?
Zn1 O1 2.080(3) 4_554 ?
Zn1 O2 2.291(3) . ?
Zn1 O13 2.308(5) . ?
Zn1 C18 2.530(5) . ?
Zn2 O12 1.978(4) 7_556 ?
Zn2 O12 1.979(4) . ?
Zn2 O5 2.094(3) . ?
Zn2 O5 2.094(3) 7_556 ?
Zn2 O9 2.315(4) 7_556 ?
Zn2 O9 2.315(4) . ?
Zn2 C13 2.538(5) 7_556 ?
Zn2 C13 2.538(5) . ?
Zn3 O6 1.973(4) 4_564 ?
Zn3 O6 1.973(4) 6_456 ?
Zn3 O5 2.007(3) . ?
Zn3 O5 2.007(3) 8_666 ?
Zn3 O10 2.305(4) 8_666 ?
Zn3 O10 2.305(4) . ?
O1 C18 1.278(6) 3_545 ?
O1 Zn1 2.080(3) 3_545 ?
O2 C5 1.379(6) . ?
O2 C14B 1.461(12) . ?
O2 C14A 1.468(11) . ?
O3 C1 1.220(6) . ?
O4 C1 1.243(6) 3_545 ?
O5 C13 1.276(6) . ?
O6 C2 1.214(6) . ?
O6 Zn3 1.973(4) 3_645 ?
O7 C3 1.362(6) . ?
O7 C14B 1.456(11) . ?
O7 C14A 1.517(11) . ?
O8 C14 1.322(6) . ?
O8 C11 1.395(6) . ?
O9 C13 1.233(7) . ?
O10 C10 1.337(6) . ?
O10 C11 1.416(6) . ?
C18 O13 1.215(7) . ?
C18 O1 1.278(6) 4_554 ?
C18 C7 1.492(7) . ?
O12 C2 1.266(6) 4_564 ?
C1 O4 1.243(6) 4_554 ?
C1 C9 1.523(7) . ?
C2 O12 1.266(6) 3_645 ?
C2 C4 1.467(7) . ?
C3 C5 1.371(6) . ?
C3 C4 1.407(7) . ?
C4 C6 1.429(7) 3_545 ?
C5 C7 1.395(7) 3_545 ?
C6 C8 1.357(9) . ?
C6 C4 1.429(7) 4_554 ?
C6 H6 0.9500 . ?
C7 C8 1.370(8) . ?
C7 C5 1.395(7) 4_554 ?
C8 H8 0.9500 . ?
C9 C14 1.367(7) . ?
C9 C16 1.390(9) . ?
C10 C12 1.362(7) . ?
C10 C14 1.425(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C15 1.426(9) . ?
C12 C13 1.485(7) . ?
C14A C14B 0.673(13) . ?
C14A H14A 1.0000 . ?
C14B H14B 1.0000 . ?
C15 C16 1.318(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O3 99.0(2) . . ?
O4 Zn1 O1 93.02(14) . . ?
O3 Zn1 O1 104.18(14) . . ?
O4 Zn1 O1 101.47(17) . 4_554 ?
O3 Zn1 O1 102.11(13) . 4_554 ?
O1 Zn1 O1 147.48(12) . 4_554 ?
O4 Zn1 O2 172.88(19) . . ?
O3 Zn1 O2 86.6(2) . . ?
O1 Zn1 O2 81.28(12) . . ?
O1 Zn1 O2 81.50(14) 4_554 . ?
O4 Zn1 O13 95.8(2) . . ?
O3 Zn1 O13 157.94(17) . . ?
O1 Zn1 O13 91.26(15) . . ?
O1 Zn1 O13 58.66(14) 4_554 . ?
O2 Zn1 O13 80.15(19) . . ?
O4 Zn1 C18 97.3(2) . . ?
O3 Zn1 C18 132.08(16) . . ?
O1 Zn1 C18 119.59(16) . . ?
O1 Zn1 C18 30.23(15) 4_554 . ?
O2 Zn1 C18 81.95(18) . . ?
O13 Zn1 C18 28.63(16) . . ?
O12 Zn2 O12 96.2(2) 7_556 . ?
O12 Zn2 O5 105.36(15) 7_556 . ?
O12 Zn2 O5 101.66(14) . . ?
O12 Zn2 O5 101.66(14) 7_556 7_556 ?
O12 Zn2 O5 105.36(15) . 7_556 ?
O5 Zn2 O5 139.06(19) . 7_556 ?
O12 Zn2 O9 160.52(15) 7_556 7_556 ?
O12 Zn2 O9 91.5(2) . 7_556 ?
O5 Zn2 O9 90.45(16) . 7_556 ?
O5 Zn2 O9 58.97(13) 7_556 7_556 ?
O12 Zn2 O9 91.5(2) 7_556 . ?
O12 Zn2 O9 160.52(15) . . ?
O5 Zn2 O9 58.97(13) . . ?
O5 Zn2 O9 90.45(16) 7_556 . ?
O9 Zn2 O9 86.9(4) 7_556 . ?
O12 Zn2 C13 131.57(17) 7_556 7_556 ?
O12 Zn2 C13 100.8(2) . 7_556 ?
O5 Zn2 C13 114.80(17) . 7_556 ?
O5 Zn2 C13 30.06(15) 7_556 7_556 ?
O9 Zn2 C13 28.97(16) 7_556 7_556 ?
O9 Zn2 C13 87.1(2) . 7_556 ?
O12 Zn2 C13 100.8(2) 7_556 . ?
O12 Zn2 C13 131.58(17) . . ?
O5 Zn2 C13 30.06(15) . . ?
O5 Zn2 C13 114.80(17) 7_556 . ?
O9 Zn2 C13 87.1(2) 7_556 . ?
O9 Zn2 C13 28.97(16) . . ?
C13 Zn2 C13 100.7(3) 7_556 . ?
O6 Zn3 O6 107.1(3) 4_564 6_456 ?
O6 Zn3 O5 93.56(14) 4_564 . ?
O6 Zn3 O5 100.54(15) 6_456 . ?
O6 Zn3 O5 100.54(15) 4_564 8_666 ?
O6 Zn3 O5 93.56(14) 6_456 8_666 ?
O5 Zn3 O5 156.20(18) . 8_666 ?
O6 Zn3 O10 86.4(2) 4_564 8_666 ?
O6 Zn3 O10 166.0(2) 6_456 8_666 ?
O5 Zn3 O10 81.71(13) . 8_666 ?
O5 Zn3 O10 80.15(12) 8_666 8_666 ?
O6 Zn3 O10 166.0(2) 4_564 . ?
O6 Zn3 O10 86.4(2) 6_456 . ?
O5 Zn3 O10 80.15(12) . . ?
O5 Zn3 O10 81.70(13) 8_666 . ?
O10 Zn3 O10 80.3(2) 8_666 . ?
C18 O1 Zn1 141.9(3) 3_545 . ?
C18 O1 Zn1 94.8(3) 3_545 3_545 ?
Zn1 O1 Zn1 121.50(14) . 3_545 ?
C5 O2 C14B 106.8(5) . . ?
C5 O2 C14A 107.3(5) . . ?
C14B O2 C14A 26.6(5) . . ?
C5 O2 Zn1 125.2(3) . . ?
C14B O2 Zn1 126.4(5) . . ?
C14A O2 Zn1 125.9(5) . . ?
C1 O3 Zn1 127.8(3) . . ?
C1 O4 Zn1 145.0(4) 3_545 . ?
C13 O5 Zn3 139.9(3) . . ?
C13 O5 Zn2 94.6(3) . . ?
Zn3 O5 Zn2 121.06(15) . . ?
C2 O6 Zn3 143.8(4) . 3_645 ?
C3 O7 C14B 108.0(5) . . ?
C3 O7 C14A 106.6(5) . . ?
C14B O7 C14A 26.1(5) . . ?
C14 O8 C11 106.2(4) . . ?
C13 O9 Zn2 85.6(3) . . ?
C10 O10 C11 106.4(4) . . ?
C10 O10 Zn3 124.4(3) . . ?
C11 O10 Zn3 128.0(3) . . ?
O13 C18 O1 119.9(5) . 4_554 ?
O13 C18 C7 119.9(5) . . ?
O1 C18 C7 119.9(5) 4_554 . ?
O13 C18 Zn1 65.5(3) . . ?
O1 C18 Zn1 55.0(2) 4_554 . ?
C7 C18 Zn1 174.3(4) . . ?
C2 O12 Zn2 129.5(3) 4_564 . ?
C18 O13 Zn1 85.9(4) . . ?
O3 C1 O4 126.4(5) . 4_554 ?
O3 C1 C9 119.2(4) . . ?
O4 C1 C9 114.4(4) 4_554 . ?
O6 C2 O12 125.7(5) . 3_645 ?
O6 C2 C4 116.0(5) . . ?
O12 C2 C4 118.2(5) 3_645 . ?
O7 C3 C5 109.4(4) . . ?
O7 C3 C4 128.7(4) . . ?
C5 C3 C4 122.0(4) . . ?
C3 C4 C6 114.4(5) . 3_545 ?
C3 C4 C2 125.0(5) . . ?
C6 C4 C2 120.6(5) 3_545 . ?
C3 C5 O2 109.7(4) . . ?
C3 C5 C7 123.4(4) . 3_545 ?
O2 C5 C7 126.9(4) . 3_545 ?
C8 C6 C4 120.6(5) . 4_554 ?
C8 C6 H6 119.7 . . ?
C4 C6 H6 119.7 4_554 . ?
C8 C7 C5 113.6(5) . 4_554 ?
C8 C7 C18 123.0(5) . . ?
C5 C7 C18 123.4(5) 4_554 . ?
C6 C8 C7 125.4(6) . . ?
C6 C8 H8 117.3 . . ?
C7 C8 H8 117.3 . . ?
C14 C9 C16 115.8(5) . . ?
C14 C9 C1 122.8(5) . . ?
C16 C9 C1 121.2(5) . . ?
O10 C10 C12 128.0(5) . . ?
O10 C10 C14 107.8(4) . . ?
C12 C10 C14 124.1(5) . . ?
O8 C11 O10 109.2(4) . . ?
O8 C11 H11A 109.8 . . ?
O10 C11 H11A 109.8 . . ?
O8 C11 H11B 109.8 . . ?
O10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C10 C12 C15 114.9(5) . . ?
C10 C12 C13 123.7(5) . . ?
C15 C12 C13 121.4(5) . . ?
O9 C13 O5 120.6(5) . . ?
O9 C13 C12 119.6(5) . . ?
O5 C13 C12 119.7(5) . . ?
O9 C13 Zn2 65.4(3) . . ?
O5 C13 Zn2 55.3(2) . . ?
C12 C13 Zn2 174.9(4) . . ?
O8 C14 C9 130.8(5) . . ?
O8 C14 C10 110.3(4) . . ?
C9 C14 C10 118.9(5) . . ?
C14B C14A O2 76.1(15) . . ?
C14B C14A O7 71.9(14) . . ?
O2 C14A O7 100.0(7) . . ?
C14B C14A H14A 128.7 . . ?
O2 C14A H14A 128.7 . . ?
O7 C14A H14A 128.7 . . ?
C14A C14B O7 82.1(14) . . ?
C14A C14B O2 77.3(15) . . ?
O7 C14B O2 103.3(7) . . ?
C14A C14B H14B 125.9 . . ?
O7 C14B H14B 125.9 . . ?
O2 C14B H14B 125.9 . . ?
C16 C15 C12 120.1(6) . . ?
C16 C15 H15 120.0 . . ?
C12 C15 H15 120.0 . . ?
C15 C16 C9 125.9(7) . . ?
C15 C16 H16 117.1 . . ?
C9 C16 H16 117.1 . . ?
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
O4 Zn1 O1 C18 170.5(6) . . . 3_545 ?
O3 Zn1 O1 C18 -89.5(6) . . . 3_545 ?
O1 Zn1 O1 C18 53.5(7) 4_554 . . 3_545 ?
O2 Zn1 O1 C18 -5.2(5) . . . 3_545 ?
O13 Zn1 O1 C18 74.6(6) . . . 3_545 ?
C18 Zn1 O1 C18 70.3(5) . . . 3_545 ?
O4 Zn1 O1 Zn1 10.4(3) . . . 3_545 ?
O3 Zn1 O1 Zn1 110.5(2) . . . 3_545 ?
O1 Zn1 O1 Zn1 -106.53(12) 4_554 . . 3_545 ?
O2 Zn1 O1 Zn1 -165.3(2) . . . 3_545 ?
O13 Zn1 O1 Zn1 -85.5(2) . . . 3_545 ?
C18 Zn1 O1 Zn1 -89.8(2) . . . 3_545 ?
O4 Zn1 O2 C5 -40(2) . . . . ?
O3 Zn1 O2 C5 101.9(5) . . . . ?
O1 Zn1 O2 C5 -3.0(5) . . . . ?
O1 Zn1 O2 C5 -155.3(5) 4_554 . . . ?
O13 Zn1 O2 C5 -95.9(5) . . . . ?
C18 Zn1 O2 C5 -124.8(5) . . . . ?
O4 Zn1 O2 C14B 156.4(17) . . . . ?
O3 Zn1 O2 C14B -61.6(7) . . . . ?
O1 Zn1 O2 C14B -166.5(7) . . . . ?
O1 Zn1 O2 C14B 41.2(7) 4_554 . . . ?
O13 Zn1 O2 C14B 100.7(7) . . . . ?
C18 Zn1 O2 C14B 71.8(7) . . . . ?
O4 Zn1 O2 C14A 123.3(17) . . . . ?
O3 Zn1 O2 C14A -94.6(7) . . . . ?
O1 Zn1 O2 C14A 160.4(7) . . . . ?
O1 Zn1 O2 C14A 8.1(7) 4_554 . . . ?
O13 Zn1 O2 C14A 67.6(7) . . . . ?
C18 Zn1 O2 C14A 38.7(7) . . . . ?
O4 Zn1 O3 C1 -88.8(7) . . . . ?
O1 Zn1 O3 C1 175.8(6) . . . . ?
O1 Zn1 O3 C1 15.1(7) 4_554 . . . ?
O2 Zn1 O3 C1 95.7(6) . . . . ?
O13 Zn1 O3 C1 42.6(9) . . . . ?
C18 Zn1 O3 C1 19.7(8) . . . . ?
O3 Zn1 O4 C1 -93.0(10) . . . 3_545 ?
O1 Zn1 O4 C1 11.9(10) . . . 3_545 ?
O1 Zn1 O4 C1 162.6(9) 4_554 . . 3_545 ?
O2 Zn1 O4 C1 49(2) . . . 3_545 ?
O13 Zn1 O4 C1 103.5(10) . . . 3_545 ?
C18 Zn1 O4 C1 132.3(10) . . . 3_545 ?
O6 Zn3 O5 C13 -169.3(7) 4_564 . . . ?
O6 Zn3 O5 C13 -61.1(7) 6_456 . . . ?
O5 Zn3 O5 C13 64.2(7) 8_666 . . . ?
O10 Zn3 O5 C13 104.9(7) 8_666 . . . ?
O10 Zn3 O5 C13 23.4(7) . . . . ?
O6 Zn3 O5 Zn2 -19.8(2) 4_564 . . . ?
O6 Zn3 O5 Zn2 88.4(2) 6_456 . . . ?
O5 Zn3 O5 Zn2 -146.31(19) 8_666 . . . ?
O10 Zn3 O5 Zn2 -105.7(2) 8_666 . . . ?
O10 Zn3 O5 Zn2 172.8(2) . . . . ?
O12 Zn2 O5 C13 -85.1(4) 7_556 . . . ?
O12 Zn2 O5 C13 175.0(4) . . . . ?
O5 Zn2 O5 C13 44.4(4) 7_556 . . . ?
O9 Zn2 O5 C13 83.4(4) 7_556 . . . ?
O9 Zn2 O5 C13 -2.8(5) . . . . ?
C13 Zn2 O5 C13 67.1(6) 7_556 . . . ?
O12 Zn2 O5 Zn3 114.0(2) 7_556 . . . ?
O12 Zn2 O5 Zn3 14.2(2) . . . . ?
O5 Zn2 O5 Zn3 -116.42(19) 7_556 . . . ?
O9 Zn2 O5 Zn3 -77.5(2) 7_556 . . . ?
O9 Zn2 O5 Zn3 -163.6(3) . . . . ?
C13 Zn2 O5 Zn3 -93.7(3) 7_556 . . . ?
C13 Zn2 O5 Zn3 -160.8(5) . . . . ?
O12 Zn2 O9 C13 109.9(6) 7_556 . . . ?
O12 Zn2 O9 C13 -3.7(11) . . . . ?
O5 Zn2 O9 C13 2.9(5) . . . . ?
O5 Zn2 O9 C13 -148.4(6) 7_556 . . . ?
O9 Zn2 O9 C13 -89.5(6) 7_556 . . . ?
C13 Zn2 O9 C13 -118.5(6) 7_556 . . . ?
O6 Zn3 O10 C10 -79.0(8) 4_564 . . . ?
O6 Zn3 O10 C10 86.5(5) 6_456 . . . ?
O5 Zn3 O10 C10 -14.8(5) . . . . ?
O5 Zn3 O10 C10 -179.3(5) 8_666 . . . ?
O10 Zn3 O10 C10 -98.0(5) 8_666 . . . ?
O6 Zn3 O10 C11 115.1(8) 4_564 . . . ?
O6 Zn3 O10 C11 -79.3(7) 6_456 . . . ?
O5 Zn3 O10 C11 179.3(7) . . . . ?
O5 Zn3 O10 C11 14.8(7) 8_666 . . . ?
O10 Zn3 O10 C11 96.1(7) 8_666 . . . ?
O4 Zn1 C18 O13 -88.7(4) . . . . ?
O3 Zn1 C18 O13 162.2(3) . . . . ?
O1 Zn1 C18 O13 9.0(4) . . . . ?
O1 Zn1 C18 O13 171.1(5) 4_554 . . . ?
O2 Zn1 C18 O13 84.2(4) . . . . ?
O4 Zn1 C18 O1 100.2(3) . . . 4_554 ?
O3 Zn1 C18 O1 -8.9(4) . . . 4_554 ?
O1 Zn1 C18 O1 -162.1(3) . . . 4_554 ?
O2 Zn1 C18 O1 -86.9(3) . . . 4_554 ?
O13 Zn1 C18 O1 -171.1(5) . . . 4_554 ?
O4 Zn1 C18 C7 73(4) . . . . ?
O3 Zn1 C18 C7 -36(4) . . . . ?
O1 Zn1 C18 C7 171(4) . . . . ?
O1 Zn1 C18 C7 -27(4) 4_554 . . . ?
O2 Zn1 C18 C7 -114(4) . . . . ?
O13 Zn1 C18 C7 162(5) . . . . ?
O12 Zn2 O12 C2 -108.1(6) 7_556 . . 4_564 ?
O5 Zn2 O12 C2 -1.0(6) . . . 4_564 ?
O5 Zn2 O12 C2 148.0(5) 7_556 . . 4_564 ?
O9 Zn2 O12 C2 89.8(6) 7_556 . . 4_564 ?
O9 Zn2 O12 C2 4.8(10) . . . 4_564 ?
C13 Zn2 O12 C2 117.4(6) 7_556 . . 4_564 ?
C13 Zn2 O12 C2 2.4(7) . . . 4_564 ?
O1 C18 O13 Zn1 8.4(5) 4_554 . . . ?
C7 C18 O13 Zn1 -178.0(5) . . . . ?
O4 Zn1 O13 C18 94.7(4) . . . . ?
O3 Zn1 O13 C18 -37.2(7) . . . . ?
O1 Zn1 O13 C18 -172.2(4) . . . . ?
O1 Zn1 O13 C18 -5.3(3) 4_554 . . . ?
O2 Zn1 O13 C18 -91.2(4) . . . . ?
Zn1 O3 C1 O4 0.7(12) . . . 4_554 ?
Zn1 O3 C1 C9 179.8(5) . . . . ?
Zn3 O6 C2 O12 -18.5(14) 3_645 . . 3_645 ?
Zn3 O6 C2 C4 164.9(6) 3_645 . . . ?
C14B O7 C3 C5 9.8(9) . . . . ?
C14A O7 C3 C5 -17.5(9) . . . . ?
C14B O7 C3 C4 -169.9(8) . . . . ?
C14A O7 C3 C4 162.9(8) . . . . ?
O7 C3 C4 C6 175.8(8) . . . 3_545 ?
C5 C3 C4 C6 -3.8(11) . . . 3_545 ?
O7 C3 C4 C2 -5.4(12) . . . . ?
C5 C3 C4 C2 175.0(7) . . . . ?
O6 C2 C4 C3 -174.9(7) . . . . ?
O12 C2 C4 C3 8.3(11) 3_645 . . . ?
O6 C2 C4 C6 3.8(11) . . . 3_545 ?
O12 C2 C4 C6 -173.0(7) 3_645 . . 3_545 ?
O7 C3 C5 O2 1.2(8) . . . . ?
C4 C3 C5 O2 -179.1(6) . . . . ?
O7 C3 C5 C7 -177.7(7) . . . 3_545 ?
C4 C3 C5 C7 1.9(11) . . . 3_545 ?
C14B O2 C5 C3 -11.6(9) . . . . ?
C14A O2 C5 C3 16.2(9) . . . . ?
Zn1 O2 C5 C3 -177.8(4) . . . . ?
C14B O2 C5 C7 167.3(8) . . . 3_545 ?
C14A O2 C5 C7 -164.9(8) . . . 3_545 ?
Zn1 O2 C5 C7 1.1(10) . . . 3_545 ?
O13 C18 C7 C8 -5.5(11) . . . . ?
O1 C18 C7 C8 168.1(7) 4_554 . . . ?
Zn1 C18 C7 C8 -166(4) . . . . ?
O13 C18 C7 C5 171.7(6) . . . 4_554 ?
O1 C18 C7 C5 -14.7(10) 4_554 . . 4_554 ?
Zn1 C18 C7 C5 11(5) . . . 4_554 ?
C4 C6 C8 C7 7.3(15) 4_554 . . . ?
C5 C7 C8 C6 -8.9(13) 4_554 . . . ?
C18 C7 C8 C6 168.5(8) . . . . ?
O3 C1 C9 C14 -4.8(13) . . . . ?
O4 C1 C9 C14 174.4(8) 4_554 . . . ?
O3 C1 C9 C16 170.8(11) . . . . ?
O4 C1 C9 C16 -10.0(15) 4_554 . . . ?
C11 O10 C10 C12 -178.6(9) . . . . ?
Zn3 O10 C10 C12 13.0(11) . . . . ?
C11 O10 C10 C14 -1.7(8) . . . . ?
Zn3 O10 C10 C14 -170.2(4) . . . . ?
C14 O8 C11 O10 -1.7(9) . . . . ?
C10 O10 C11 O8 2.2(9) . . . . ?
Zn3 O10 C11 O8 170.1(5) . . . . ?
O10 C10 C12 C15 173.8(10) . . . . ?
C14 C10 C12 C15 -2.5(15) . . . . ?
O10 C10 C12 C13 -7.4(15) . . . . ?
C14 C10 C12 C13 176.3(7) . . . . ?
Zn2 O9 C13 O5 -4.7(8) . . . . ?
Zn2 O9 C13 C12 179.2(8) . . . . ?
Zn3 O5 C13 O9 159.3(6) . . . . ?
Zn2 O5 C13 O9 5.2(9) . . . . ?
Zn3 O5 C13 C12 -24.6(12) . . . . ?
Zn2 O5 C13 C12 -178.7(8) . . . . ?
Zn3 O5 C13 Zn2 154.1(6) . . . . ?
C10 C12 C13 O9 -174.0(9) . . . . ?
C15 C12 C13 O9 4.7(17) . . . . ?
C10 C12 C13 O5 9.9(14) . . . . ?
C15 C12 C13 O5 -171.4(11) . . . . ?
C10 C12 C13 Zn2 -2(8) . . . . ?
C15 C12 C13 Zn2 177(100) . . . . ?
O12 Zn2 C13 O9 -73.1(6) 7_556 . . . ?
O12 Zn2 C13 O9 178.4(5) . . . . ?
O5 Zn2 C13 O9 -175.1(9) . . . . ?
O5 Zn2 C13 O9 35.2(6) 7_556 . . . ?
O9 Zn2 C13 O9 88.9(7) 7_556 . . . ?
C13 Zn2 C13 O9 63.3(5) 7_556 . . . ?
O12 Zn2 C13 O5 102.0(4) 7_556 . . . ?
O12 Zn2 C13 O5 -6.5(6) . . . . ?
O5 Zn2 C13 O5 -149.7(3) 7_556 . . . ?
O9 Zn2 C13 O5 -96.0(4) 7_556 . . . ?
O9 Zn2 C13 O5 175.1(9) . . . . ?
C13 Zn2 C13 O5 -121.6(5) 7_556 . . . ?
O12 Zn2 C13 C12 114(8) 7_556 . . . ?
O12 Zn2 C13 C12 6(8) . . . . ?
O5 Zn2 C13 C12 12(7) . . . . ?
O5 Zn2 C13 C12 -137(7) 7_556 . . . ?
O9 Zn2 C13 C12 -84(8) 7_556 . . . ?
O9 Zn2 C13 C12 -172(8) . . . . ?
C13 Zn2 C13 C12 -109(8) 7_556 . . . ?
C11 O8 C14 C9 178.9(9) . . . . ?
C11 O8 C14 C10 0.7(8) . . . . ?
C16 C9 C14 O8 -172.8(11) . . . . ?
C1 C9 C14 O8 3.1(14) . . . . ?
C16 C9 C14 C10 5.3(14) . . . . ?
C1 C9 C14 C10 -178.9(7) . . . . ?
O10 C10 C14 O8 0.7(7) . . . . ?
C12 C10 C14 O8 177.7(8) . . . . ?
O10 C10 C14 C9 -177.8(6) . . . . ?
C12 C10 C14 C9 -0.8(11) . . . . ?
C5 O2 C14A C14B -93.1(14) . . . . ?
Zn1 O2 C14A C14B 101.0(14) . . . . ?
C5 O2 C14A O7 -24.8(9) . . . . ?
C14B O2 C14A O7 68.3(14) . . . . ?
Zn1 O2 C14A O7 169.3(4) . . . . ?
C3 O7 C14A C14B 97.2(15) . . . . ?
C3 O7 C14A O2 25.6(9) . . . . ?
C14B O7 C14A O2 -71.7(14) . . . . ?
O2 C14A C14B O7 105.6(5) . . . . ?
O7 C14A C14B O2 -105.6(5) . . . . ?
C3 O7 C14B C14A -91.0(15) . . . . ?
C3 O7 C14B O2 -16.1(10) . . . . ?
C14A O7 C14B O2 74.9(15) . . . . ?
C5 O2 C14B C14A 95.2(14) . . . . ?
Zn1 O2 C14B C14A -98.9(14) . . . . ?
C5 O2 C14B O7 16.6(9) . . . . ?
C14A O2 C14B O7 -78.6(14) . . . . ?
Zn1 O2 C14B O7 -177.5(5) . . . . ?
C10 C12 C15 C16 1(2) . . . . ?
C13 C12 C15 C16 -177.8(14) . . . . ?
C12 C15 C16 C9 4(3) . . . . ?
C14 C9 C16 C15 -7(2) . . . . ?
C1 C9 C16 C15 176.9(15) . . . . ?
_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.307
_refine_diff_density_min         -0.832
_refine_diff_density_rms         0.099