# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

# start Validation Reply Form
_vrf_RFACR01_1                   
;
PROBLEM: The value of the weighted R factor is > 0.45
RESPONSE: The data collected for 1 was severely affected by the 
problems of disorder inherent in the crystallography of many MOFs. This 
effects all aspects of data collection, and leads to the alerts 
generated for MOF 1. As is apparent from the attached cif 
data, we treated this MOF structure with SQUEEZE in 
order to obtain structurally relevent information (see below). 
Many problems remain for the refinement of MOF 1 including high values for R1 
and wR2, and poor precision of C-C bonds. As such, we do not make any claims 
about the details of the structure. Not withstanding these problems, we are 
confident in the assignment of the space group and the connectivity of the MOF.
;
_vrf_RFACG01_1                   
;
PROBLEM: The value of the R factor is > 0.15
RESPONSE: See note above.
;
_vrf_PLAT084_1                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.53 Why ? 
RESPONSE: See note above.
;
_vrf_PLAT082_1                   
;
PROBLEM: High R1 Value ..................................       0.20 Why ? 
RESPONSE: ...
;
_vrf_PLAT341_1                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0300 Ang.  
RESPONSE: See note above.
;
_vrf_PLAT934_1                   
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers ....          3 Check 
RESPONSE: ...
;
_vrf_PUBL024_GLOBAL              
;
PROBLEM: The number of authors is greater than 5.
RESPONSE: LT, SOH, AN and EM synthesised, characterised and analysed H2L1 
and MOFs 1 and 2. CMF collected, solved, refined and prepared the cif files
for the crystal structures of MOFs 1 and 2. DMD collected initial isotherm
data for MOF 1 and performed Heat of Adsorption calculations for MOFs 
1 and 2. CR conceived and directed the research, collected sorption data 
for MOFs 1 and 2, wrote the manuscript and compiled the supplementary data.
;
# end Validation Reply Form
_audit_creation_date             2014-03-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4813)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C12 O6.5 Zn2)'
_chemical_formula_sum            'C24 O13 Zn4'
_chemical_formula_weight         757.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_H-M_alt        'P m -3 m'
_space_group_name_Hall           '-P 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'

_cell_length_a                   12.7953(10)
_cell_length_b                   12.7953(10)
_cell_length_c                   12.7953(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2094.8(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    604
_cell_measurement_temperature    290.81(10)
_cell_measurement_theta_max      73.2448
_cell_measurement_theta_min      3.4513
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0105
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1977
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.403
_diffrn_reflns_theta_min         3.454
_diffrn_ambient_temperature      290.81(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1061174000
_diffrn_orient_matrix_UB_12      0.0226245000
_diffrn_orient_matrix_UB_13      -0.0522033000
_diffrn_orient_matrix_UB_21      0.0571460000
_diffrn_orient_matrix_UB_22      -0.0336158000
_diffrn_orient_matrix_UB_23      0.1005291000
_diffrn_orient_matrix_UB_31      0.0041668000
_diffrn_orient_matrix_UB_32      -0.1134125000
_diffrn_orient_matrix_UB_33      -0.0401219000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                306
_reflns_number_total             476
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.242
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2189
_refine_ls_R_factor_gt           0.1982
_refine_ls_restrained_S_all      2.242
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5018
_refine_ls_wR_factor_ref         0.5309
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Zn1(0.08333) O1(0.25) C1(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.4134(2) 0.4134(2) 0.4134(2) 0.096(2) Uani 0.5 6 d S T P . .
O2 O 0.5000 0.5000 0.5000 0.086(7) Uani 1 48 d S T P . .
C2 C 0.5000 0.1066(14) 0.5000 0.129(8) Uani 1 8 d S T P . .
C3 C 0.5000 0.2271(17) 0.5000 0.136(9) Uani 1 8 d S T P . .
O1 O 0.4373(11) 0.2701(13) 0.4373(11) 0.141(6) Uani 0.5 2 d S T P . .
C1 C 0.4166(16) 0.053(2) 0.5000 0.145(11) Uani 0.5 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.216(5) 2_655 ?
Zn1 Zn1 2.216(5) 4_565 ?
Zn1 Zn1 2.216(5) 27_556 ?
Zn1 Zn1 3.134(8) 28_656 ?
Zn1 Zn1 3.134(8) 26_566 ?
Zn1 Zn1 3.134(8) 3_665 ?
Zn1 O2 1.919(5) . ?
Zn1 O1 1.884(17) 12 ?
Zn1 O1 1.884(16) . ?
Zn1 O1 1.884(16) 11 ?
O2 Zn1 1.919(5) 3_665 ?
O2 Zn1 1.919(5) 28_656 ?
O2 Zn1 1.919(5) 25_666 ?
O2 Zn1 1.919(5) 26_566 ?
O2 Zn1 1.919(5) 27_556 ?
O2 Zn1 1.919(5) 2_655 ?
O2 Zn1 1.919(5) 4_565 ?
C2 C3 1.54(3) . ?
C2 C1 1.27(2) 8_556 ?
C2 C1 1.27(2) . ?
C2 C1 1.27(2) 10_655 ?
C2 C1 1.27(2) 30_655 ?
C3 O1 1.261(18) . ?
C3 O1 1.261(18) 30_655 ?
C3 O1 1.261(18) 27_556 ?
C3 O1 1.261(18) 9_656 ?
O1 O1 1.60(3) 30_655 ?
O1 O1 1.60(3) 27_556 ?
C1 C1 2.03(4) 32_655 ?
C1 C1 2.03(4) 34_556 ?
C1 C1 1.36(5) 6_556 ?
C1 C1 1.51(3) 10_655 ?
C1 C1 1.51(3) 8_556 ?

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 90.0 2_655 4_565 ?
Zn1 Zn1 Zn1 45.000(1) 27_556 26_566 ?
Zn1 Zn1 Zn1 90.0 2_655 27_556 ?
Zn1 Zn1 Zn1 90.0 27_556 3_665 ?
Zn1 Zn1 Zn1 60.0 26_566 3_665 ?
Zn1 Zn1 Zn1 60.0 28_656 3_665 ?
Zn1 Zn1 Zn1 45.0 27_556 28_656 ?
Zn1 Zn1 Zn1 45.0 2_655 3_665 ?
Zn1 Zn1 Zn1 90.0 2_655 26_566 ?
Zn1 Zn1 Zn1 45.000(1) 4_565 3_665 ?
Zn1 Zn1 Zn1 60.001(1) 26_566 28_656 ?
Zn1 Zn1 Zn1 45.0 2_655 28_656 ?
Zn1 Zn1 Zn1 45.0 4_565 26_566 ?
Zn1 Zn1 Zn1 90.0 4_565 28_656 ?
Zn1 Zn1 Zn1 90.0 4_565 27_556 ?
O2 Zn1 Zn1 35.3 . 3_665 ?
O2 Zn1 Zn1 35.3 . 26_566 ?
O2 Zn1 Zn1 54.7 . 27_556 ?
O2 Zn1 Zn1 35.3 . 28_656 ?
O2 Zn1 Zn1 54.7 . 2_655 ?
O2 Zn1 Zn1 54.7 . 4_565 ?
O1 Zn1 Zn1 80.7(5) 12 27_556 ?
O1 Zn1 Zn1 76.7(7) 11 3_665 ?
O1 Zn1 Zn1 80.7(5) 11 4_565 ?
O1 Zn1 Zn1 125.0(5) 12 3_665 ?
O1 Zn1 Zn1 125.0(5) 11 26_566 ?
O1 Zn1 Zn1 166.7(7) . 4_565 ?
O1 Zn1 Zn1 80.7(5) . 2_655 ?
O1 Zn1 Zn1 80.7(5) 11 2_655 ?
O1 Zn1 Zn1 166.7(7) 12 2_655 ?
O1 Zn1 Zn1 125.0(5) 11 28_656 ?
O1 Zn1 Zn1 125.0(5) . 26_566 ?
O1 Zn1 Zn1 80.7(5) 12 4_565 ?
O1 Zn1 Zn1 166.7(7) 11 27_556 ?
O1 Zn1 Zn1 125.0(5) 12 28_656 ?
O1 Zn1 Zn1 125.0(5) . 3_665 ?
O1 Zn1 Zn1 76.7(7) . 28_656 ?
O1 Zn1 Zn1 76.7(7) 12 26_566 ?
O1 Zn1 Zn1 80.7(5) . 27_556 ?
O1 Zn1 O2 112.0(7) . . ?
O1 Zn1 O2 112.0(7) 11 . ?
O1 Zn1 O2 112.0(7) 12 . ?
O1 Zn1 O1 106.8(7) 11 . ?
O1 Zn1 O1 106.8(7) 12 . ?
O1 Zn1 O1 106.8(7) 12 11 ?
Zn1 O2 Zn1 180.00(13) . 25_666 ?
Zn1 O2 Zn1 70.529(1) 28_656 27_556 ?
Zn1 O2 Zn1 180.0 2_655 26_566 ?
Zn1 O2 Zn1 109.5 2_655 27_556 ?
Zn1 O2 Zn1 70.5 25_666 28_656 ?
Zn1 O2 Zn1 180.00(13) 3_665 27_556 ?
Zn1 O2 Zn1 70.5 . 4_565 ?
Zn1 O2 Zn1 180.0 28_656 4_565 ?
Zn1 O2 Zn1 109.5 25_666 4_565 ?
Zn1 O2 Zn1 70.529(1) 26_566 27_556 ?
Zn1 O2 Zn1 109.471(1) . 28_656 ?
Zn1 O2 Zn1 70.5 26_566 4_565 ?
Zn1 O2 Zn1 70.5 . 2_655 ?
Zn1 O2 Zn1 109.5 27_556 4_565 ?
Zn1 O2 Zn1 109.471(1) 25_666 2_655 ?
Zn1 O2 Zn1 70.5 25_666 3_665 ?
Zn1 O2 Zn1 109.5 . 26_566 ?
Zn1 O2 Zn1 70.5 2_655 3_665 ?
Zn1 O2 Zn1 70.5 25_666 26_566 ?
Zn1 O2 Zn1 109.5 2_655 4_565 ?
Zn1 O2 Zn1 109.471(1) 28_656 3_665 ?
Zn1 O2 Zn1 70.5 3_665 4_565 ?
Zn1 O2 Zn1 109.471(1) 26_566 3_665 ?
Zn1 O2 Zn1 70.529(1) . 27_556 ?
Zn1 O2 Zn1 109.5 25_666 27_556 ?
Zn1 O2 Zn1 109.5 . 3_665 ?
Zn1 O2 Zn1 70.5 28_656 2_655 ?
Zn1 O2 Zn1 109.5 28_656 26_566 ?
C1 C2 C3 122.6(13) . . ?
C1 C2 C3 122.6(13) 8_556 . ?
C1 C2 C3 122.6(13) 10_655 . ?
C1 C2 C3 122.6(13) 30_655 . ?
C1 C2 C1 73.1(12) 10_655 30_655 ?
C1 C2 C1 73.1(12) . 8_556 ?
C1 C2 C1 73.1(12) 8_556 30_655 ?
C1 C2 C1 115(3) . 30_655 ?
C1 C2 C1 73.1(12) . 10_655 ?
C1 C2 C1 115(3) 10_655 8_556 ?
O1 C3 C2 115.9(13) 9_656 . ?
O1 C3 C2 115.9(13) 27_556 . ?
O1 C3 C2 115.9(13) . . ?
O1 C3 C2 115.9(13) 30_655 . ?
O1 C3 O1 79.0(11) 9_656 30_655 ?
O1 C3 O1 79.0(10) . 27_556 ?
O1 C3 O1 79.0(11) . 30_655 ?
O1 C3 O1 79.0(10) 9_656 27_556 ?
O1 C3 O1 128(3) . 9_656 ?
O1 C3 O1 128(3) 30_655 27_556 ?
C3 O1 Zn1 129.1(18) . . ?
C3 O1 O1 50.5(5) . 27_556 ?
C3 O1 O1 50.5(5) . 30_655 ?
O1 O1 Zn1 99.3(5) 30_655 . ?
O1 O1 Zn1 99.3(5) 27_556 . ?
O1 O1 O1 90.001(2) 30_655 27_556 ?
C2 C1 C1 85.3(11) . 32_655 ?
C2 C1 C1 122.6(13) . 6_556 ?
C2 C1 C1 53.4(6) . 8_556 ?
C2 C1 C1 85.3(11) . 34_556 ?
C2 C1 C1 53.4(6) . 10_655 ?
C1 C1 C1 89.998(2) 6_556 8_556 ?
C1 C1 C1 48.0(12) 6_556 32_655 ?
C1 C1 C1 89.998(1) 10_655 34_556 ?
C1 C1 C1 48.0(12) 6_556 34_556 ?
C1 C1 C1 89.998(1) 6_556 10_655 ?
C1 C1 C1 63.4(13) 32_655 34_556 ?
C1 C1 C1 42.0(12) 10_655 32_655 ?
C1 C1 C1 89.999(7) 8_556 10_655 ?
C1 C1 C1 89.998(1) 8_556 32_655 ?
C1 C1 C1 42.0(12) 8_556 34_556 ?

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 O1 C3 45.78(8) 2_655 . . . ?
Zn1 Zn1 O1 C3 0.000(3) 28_656 . . . ?
Zn1 Zn1 O1 C3 -37.6(3) 26_566 . . . ?
Zn1 Zn1 O1 C3 0.000(7) 4_565 . . . ?
Zn1 Zn1 O1 C3 -45.78(8) 27_556 . . . ?
Zn1 Zn1 O1 C3 37.6(3) 3_665 . . . ?
Zn1 Zn1 O1 O1 45.78(7) 4_565 . . 27_556 ?
Zn1 Zn1 O1 O1 83.4(2) 3_665 . . 27_556 ?
Zn1 Zn1 O1 O1 -45.78(8) 28_656 . . 30_655 ?
Zn1 Zn1 O1 O1 -8.2(4) 3_665 . . 30_655 ?
Zn1 Zn1 O1 O1 -83.4(2) 26_566 . . 30_655 ?
Zn1 Zn1 O1 O1 0.000(2) 27_556 . . 27_556 ?
Zn1 Zn1 O1 O1 0.000(0) 2_655 . . 30_655 ?
Zn1 Zn1 O1 O1 91.55(16) 2_655 . . 27_556 ?
Zn1 Zn1 O1 O1 45.78(8) 28_656 . . 27_556 ?
Zn1 Zn1 O1 O1 -91.55(16) 27_556 . . 30_655 ?
Zn1 Zn1 O1 O1 8.2(4) 26_566 . . 27_556 ?
Zn1 Zn1 O1 O1 -45.78(8) 4_565 . . 30_655 ?
O2 Zn1 O1 C3 0.000(3) . . . . ?
O2 Zn1 O1 O1 45.78(8) . . . 27_556 ?
O2 Zn1 O1 O1 -45.78(8) . . . 30_655 ?
C2 C3 O1 Zn1 180.000(2) . . . . ?
C2 C3 O1 O1 113.6(10) . . . 27_556 ?
C2 C3 O1 O1 -113.6(10) . . . 30_655 ?
C3 C2 C1 C1 180.0 . . . 6_556 ?
C3 C2 C1 C1 -148.2(7) . . . 34_556 ?
C3 C2 C1 C1 118.3(8) . . . 10_655 ?
C3 C2 C1 C1 -118.3(8) . . . 8_556 ?
C3 C2 C1 C1 148.2(7) . . . 32_655 ?
O1 Zn1 O1 C3 123.0(8) 11 . . . ?
O1 Zn1 O1 C3 -123.0(8) 12 . . . ?
O1 Zn1 O1 O1 168.7(7) 11 . . 27_556 ?
O1 Zn1 O1 O1 77.2(8) 11 . . 30_655 ?
O1 Zn1 O1 O1 -77.2(8) 12 . . 27_556 ?
O1 Zn1 O1 O1 -168.7(7) 12 . . 30_655 ?
O1 C3 O1 Zn1 -66.4(10) 30_655 . . . ?
O1 C3 O1 Zn1 0.000(5) 9_656 . . . ?
O1 C3 O1 Zn1 66.4(10) 27_556 . . . ?
O1 C3 O1 O1 -133(2) 30_655 . . 27_556 ?
O1 C3 O1 O1 -66.4(10) 9_656 . . 27_556 ?
O1 C3 O1 O1 133(2) 27_556 . . 30_655 ?
O1 C3 O1 O1 66.4(10) 9_656 . . 30_655 ?
C1 C2 C3 O1 -45.000(3) . . . . ?
C1 C2 C3 O1 -135.000(4) 8_556 . . . ?
C1 C2 C3 O1 -45.000(3) 30_655 . . 9_656 ?
C1 C2 C3 O1 135.000(4) 8_556 . . 30_655 ?
C1 C2 C3 O1 135.000(3) 30_655 . . . ?
C1 C2 C3 O1 45.000(3) 30_655 . . 30_655 ?
C1 C2 C3 O1 -135.000(3) 10_655 . . 9_656 ?
C1 C2 C3 O1 -45.000(4) 8_556 . . 27_556 ?
C1 C2 C3 O1 -45.000(4) 10_655 . . 30_655 ?
C1 C2 C3 O1 135.000(3) . . . 9_656 ?
C1 C2 C3 O1 -135.000(3) . . . 30_655 ?
C1 C2 C3 O1 45.000(3) . . . 27_556 ?
C1 C2 C3 O1 45.000(4) 10_655 . . . ?
C1 C2 C3 O1 45.000(5) 8_556 . . 9_656 ?
C1 C2 C3 O1 135.000(4) 10_655 . . 27_556 ?
C1 C2 C3 O1 -135.000(3) 30_655 . . 27_556 ?
C1 C2 C1 C1 61.7(8) 30_655 . . 8_556 ?
C1 C2 C1 C1 61.7(8) 10_655 . . 6_556 ?
C1 C2 C1 C1 -61.7(8) 8_556 . . 6_556 ?
C1 C2 C1 C1 -29.9(13) 8_556 . . 34_556 ?
C1 C2 C1 C1 -93.5(9) 8_556 . . 32_655 ?
C1 C2 C1 C1 -61.7(8) 30_655 . . 10_655 ?
C1 C2 C1 C1 93.5(9) 10_655 . . 34_556 ?
C1 C2 C1 C1 0.0 30_655 . . 6_556 ?
C1 C2 C1 C1 29.9(13) 10_655 . . 32_655 ?
C1 C2 C1 C1 -123.3(17) 8_556 . . 10_655 ?
C1 C2 C1 C1 123.3(17) 10_655 . . 8_556 ?
C1 C2 C1 C1 -31.8(7) 30_655 . . 32_655 ?
C1 C2 C1 C1 31.8(7) 30_655 . . 34_556 ?

_database_code_depnum_ccdc_archive 'CCDC 994977'
#######################################################################
#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2
_audit_creation_date             2014-03-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.03.20 svn.r2918 for OlexSys, GUI svn.r4813)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.13(C192 O104 Zn32)'
_chemical_formula_sum            'C24 O13 Zn4'
_chemical_formula_weight         757.73
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+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'
'y, x+1/2, -z+1/2'
'-y, -x+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'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+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'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -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'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'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'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+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'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+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'
'-y, -x+1/2, z+1/2'
'y, x+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'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+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'
'-y+1/2, -x, z+1/2'
'y+1/2, x, 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'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-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'
'-y+1/2, -x+1/2, z'
'y+1/2, x+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'

_cell_length_a                   25.7643(3)
_cell_length_b                   25.7643(3)
_cell_length_c                   25.7643(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17102.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6449
_cell_measurement_temperature    290.81(10)
_cell_measurement_theta_max      29.5542
_cell_measurement_theta_min      2.6167
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21972
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.620
_diffrn_reflns_theta_min         2.622
_diffrn_ambient_temperature      290.81(10)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0231263000
_diffrn_orient_matrix_UB_12      0.0145429000
_diffrn_orient_matrix_UB_13      0.0033102000
_diffrn_orient_matrix_UB_21      -0.0049684000
_diffrn_orient_matrix_UB_22      -0.0132515000
_diffrn_orient_matrix_UB_23      0.0236168000
_diffrn_orient_matrix_UB_31      0.0140948000
_diffrn_orient_matrix_UB_32      0.0192352000
_diffrn_orient_matrix_UB_33      0.0137808000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                768
_reflns_number_total             1224
_reflns_odcompleteness_completeness 96.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.55
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         1224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1245P)²+40.7802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2249
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.29340(2) 0.70660(2) 0.20660(2) 0.0538(4) Uani 1 6 d S T P . .
O1 O 0.2500 0.7500 0.2500 0.0456(18) Uani 1 24 d S T P . .
O2 O 0.28144(12) 0.63393(15) 0.21856(12) 0.0998(14) Uani 1 2 d S T P . .
C3 C 0.2824(2) 0.5263(2) 0.2176(2) 0.135(4) Uani 1 2 d S T P . .
C1 C 0.2500 0.6118(3) 0.2500 0.088(2) Uani 1 4 d S T P . .
C2 C 0.2500 0.5540(3) 0.2500 0.092(3) Uani 1 4 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9366(9) . ?
Zn1 O2 1.922(4) 64_564 ?
Zn1 O2 1.922(4) . ?
Zn1 O2 1.922(4) 39_655 ?
O1 Zn1 1.9365(9) 124_655 ?
O1 Zn1 1.9365(9) 75_565 ?
O1 Zn1 1.9365(9) 146_465 ?
O2 C1 1.279(5) . ?
C3 C3 1.357(12) 105_565 ?
C3 C2 1.378(8) . ?
C1 O2 1.279(5) 57 ?
C1 C2 1.491(10) . ?
C2 C3 1.378(8) 57 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 112.17(14) . . ?
O2 Zn1 O1 112.17(14) 39_655 . ?
O2 Zn1 O1 112.17(14) 64_564 . ?
O2 Zn1 O2 106.64(15) . 39_655 ?
O2 Zn1 O2 106.64(15) . 64_564 ?
O2 Zn1 O2 106.65(15) 39_655 64_564 ?
Zn1 O1 Zn1 109.471(1) 75_565 146_465 ?
Zn1 O1 Zn1 109.5 124_655 . ?
Zn1 O1 Zn1 109.471(1) 124_655 146_465 ?
Zn1 O1 Zn1 109.5 75_565 . ?
Zn1 O1 Zn1 109.5 124_655 75_565 ?
Zn1 O1 Zn1 109.5 146_465 . ?
C1 O2 Zn1 129.5(4) . . ?
C3 C3 C2 121.1(4) 105_565 . ?
O2 C1 O2 127.2(6) 57 . ?
O2 C1 C2 116.4(3) . . ?
O2 C1 C2 116.4(3) 57 . ?
C3 C2 C3 117.8(7) . 57 ?
C3 C2 C1 121.1(4) 57 . ?
C3 C2 C1 121.1(4) . . ?

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 0.000(2) . . . 57 ?
Zn1 O2 C1 C2 180.000(1) . . . . ?
O2 C1 C2 C3 0.000(2) 57 . . 57 ?
O2 C1 C2 C3 0.000(1) . . . . ?
O2 C1 C2 C3 180.000(1) . . . 57 ?
O2 C1 C2 C3 180.000(1) 57 . . . ?
C3 C3 C2 C3 0.000(2) 105_565 . . 57 ?
C3 C3 C2 C1 180.000(1) 105_565 . . . ?



#===END

_database_code_depnum_ccdc_archive 'CCDC 994978'
