# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_compound1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            zincmetalorganicframework
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H16 N2 O8 Zn2'
_chemical_formula_weight         711.23

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9634(18)
_cell_length_b                   13.1087(18)
_cell_length_c                   13.8909(18)
_cell_angle_alpha                85.137(5)
_cell_angle_beta                 68.466(5)
_cell_angle_gamma                84.926(4)
_cell_volume                     2183.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelike
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.138
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34603
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.562
_diffrn_reflns_theta_max         27.826
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             9796
_reflns_number_gt                5310
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1683P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9796
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2614
_refine_ls_wR_factor_gt          0.2421
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_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_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 0.2076 0.3213 0.1611 0.013 Uani 1 1 d . . . . .
Zn2 Zn 0.1331 0.3278 0.3898 0.012 Uani 1 1 d . . . . .
O5 O 0.3673 0.3098 0.1495 0.034 Uani 1 1 d . . . . .
O1 O 0.2019 0.4742 0.1739 0.029 Uani 1 1 d . . . . .
O3 O 0.2019 0.1680 0.2008 0.028 Uani 1 1 d . . . . .
N1 N 0.2017 0.3215 0.0162 0.020 Uani 1 1 d . . . . .
O7 O 0.0343 0.3311 0.2292 0.027 Uani 1 1 d . . . . .
O2 O 0.1402 0.4794 0.3495 0.024 Uani 1 1 d . . . . .
N2 N 0.1316 0.3241 0.5372 0.025 Uani 1 1 d . . . . .
O6 O 0.3025 0.3137 0.3257 0.030 Uani 1 1 d . . . . .
O8 O -0.0297 0.3363 0.4035 0.025 Uani 1 1 d . . . . .
O4 O 0.1352 0.1741 0.3727 0.023 Uani 1 1 d . . . . .
C28 C 0.1531 0.3227 -0.2700 0.029 Uani 1 1 d . . . . .
C25 C 0.1715 0.3205 -0.1725 0.033 Uani 1 1 d . . . . .
C27 C 0.1946 0.4091 -0.0375 0.087 Uani 1 1 d . . . . .
C23 C 0.2212 0.2471 -0.0420 0.014 Uani 1 1 d . . . . .
H23 H 0.2575 0.1894 -0.0223 0.017 Uiso 1 1 calc R U . . .
C24 C 0.1990 0.2382 -0.1239 0.078 Uani 1 1 d . . . . .
C31 C 0.1430 0.2347 0.6873 0.166 Uani 1 1 d . . . . .
C30 C 0.1534 0.2407 0.5849 0.050 Uiso 1 1 d . . . . .
H30 H 0.1774 0.1818 0.5480 0.060 Uiso 1 1 calc R U . . .
C32 C 0.1270 0.4089 0.6823 0.045 Uani 1 1 d . . . . .
H32 H 0.1080 0.4694 0.7169 0.054 Uiso 1 1 calc R U . . .
C26 C 0.1593 0.4108 -0.1215 0.118 Uani 1 1 d . . . . .
C34 C -0.0435 0.3281 0.3183 0.020 Uani 1 1 d . . . . .
C33 C 0.1280 0.4090 0.5889 0.050 Uiso 1 1 d . . . . .
H33 H 0.1261 0.4725 0.5539 0.060 Uiso 1 1 calc R U . . .
C2 C 0.1668 0.1268 0.2911 0.021 Uani 1 1 d . . . . .
C3 C 0.1676 0.0127 0.3003 0.024 Uani 1 1 d . . . . .
C4 C 0.1335 -0.0391 0.4005 0.026 Uani 1 1 d . . . . .
H4 H 0.1154 -0.0012 0.4588 0.031 Uiso 1 1 calc R U . . .
C5 C 0.1270 -0.1418 0.4126 0.024 Uani 1 1 d . . . . .
H5 H 0.1043 -0.1738 0.4788 0.029 Uiso 1 1 calc R U . . .
C6 C 0.1556 -0.2030 0.3223 0.027 Uani 1 1 d . . . . .
C11 C 0.1893 -0.1522 0.2239 0.037 Uani 1 1 d . . . . .
C10 C 0.2154 -0.2080 0.1356 0.060 Uani 1 1 d . . . . .
H10 H 0.2378 -0.1756 0.0696 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2067 -0.3140 0.1502 0.058 Uani 1 1 d . . . . .
H9 H 0.2211 -0.3519 0.0925 0.070 Uiso 1 1 calc R U . . .
C8 C 0.1781 -0.3644 0.2456 0.028 Uani 1 1 d . . . . .
C7 C 0.1507 -0.3094 0.3348 0.024 Uani 1 1 d . . . . .
H7 H 0.1299 -0.3428 0.4003 0.029 Uiso 1 1 calc R U . . .
C1 C 0.1713 0.5186 0.2601 0.025 Uani 1 1 d . . . . .
C12 C 0.1925 -0.0418 0.2151 0.039 Uani 1 1 d . . . . .
H12 H 0.2119 -0.0077 0.1500 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3824 0.3112 0.2337 0.024 Uani 1 1 d . . . . .
C14 C 0.4970 0.3061 0.2347 0.026 Uani 1 1 d . . . . .
C15 C 0.5886 0.2914 0.1393 0.034 Uani 1 1 d . . . . .
H15 H 0.5766 0.2815 0.0789 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6960 0.2922 0.1390 0.033 Uani 1 1 d . . . . .
H16 H 0.7562 0.2816 0.0779 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7149 0.3089 0.2302 0.024 Uani 1 1 d . . . . .
C21 C 0.6232 0.3224 0.3269 0.033 Uani 1 1 d . . . . .
C20 C 0.6427 0.3419 0.4138 0.043 Uani 1 1 d . . . . .
H20 H 0.5822 0.3552 0.4741 0.052 Uiso 1 1 calc R U . . .
C22 C 0.5120 0.3219 0.3240 0.039 Uani 1 1 d . . . . .
H22 H 0.4505 0.3326 0.3841 0.047 Uiso 1 1 calc R U . . .
C35 C -0.1617 0.3277 0.3200 0.022 Uani 1 1 d . . . . .
C19 C 0.7473 0.3426 0.4159 0.042 Uani 1 1 d . . . . .
H19 H 0.7589 0.3524 0.4766 0.050 Uiso 1 1 calc R U . . .
C18 C 0.8237 0.3107 0.2308 0.024 Uani 1 1 d . . . . .
H18 H 0.8850 0.3004 0.1704 0.029 Uiso 1 1 calc R U . . .


_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 O5 2.0091 . ?
Zn1 O1 2.0197 . ?
Zn1 O3 2.0378 . ?
Zn1 N1 2.0413 . ?
Zn1 O7 2.0898 . ?
Zn1 Zn2 2.9686 . ?
Zn2 O2 2.0201 . ?
Zn2 N2 2.0374 . ?
Zn2 O8 2.0419 . ?
Zn2 O6 2.0422 . ?
Zn2 O4 2.0454 . ?
O5 C13 1.2566 . ?
O1 C1 1.2877 . ?
O3 C2 1.2575 . ?
N1 C23 1.2692 . ?
N1 C27 1.3305 . ?
O7 C34 1.2777 . ?
O2 C1 1.2365 . ?
N2 C30 1.2930 . ?
N2 C33 1.3638 . ?
O6 C13 1.3173 . ?
O8 C34 1.2744 . ?
O4 C2 1.2531 . ?
C28 C32 1.3420 1_554 ?
C28 C31 1.3779 1_554 ?
C28 C25 1.4577 . ?
C25 C24 1.3148 . ?
C25 C26 1.3974 . ?
C27 C26 1.3992 . ?
C23 C24 1.2885 . ?
C31 C30 1.3740 . ?
C31 C28 1.3779 1_556 ?
C32 C33 1.2929 . ?
C32 C28 1.3420 1_556 ?
C34 C35 1.5247 . ?
C2 C3 1.4902 . ?
C3 C12 1.3555 . ?
C3 C4 1.4274 . ?
C4 C5 1.3481 . ?
C5 C6 1.4607 . ?
C6 C7 1.3956 . ?
C6 C11 1.4000 . ?
C11 C10 1.3987 . ?
C11 C12 1.4454 . ?
C10 C9 1.3955 . ?
C9 C8 1.3648 . ?
C8 C7 1.4016 . ?
C8 C1 1.5369 1_545 ?
C1 C8 1.5369 1_565 ?
C13 C14 1.4872 . ?
C14 C22 1.3583 . ?
C14 C15 1.4322 . ?
C15 C16 1.3910 . ?
C16 C17 1.4128 . ?
C17 C18 1.4165 . ?
C17 C21 1.4416 . ?
C21 C20 1.3703 . ?
C21 C22 1.4569 . ?
C20 C19 1.3679 . ?
C35 C18 1.3577 1_455 ?
C35 C19 1.4332 1_455 ?
C19 C35 1.4332 1_655 ?
C18 C35 1.3577 1_655 ?

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
O5 Zn1 O1 90.1 . . ?
O5 Zn1 O3 88.1 . . ?
O1 Zn1 O3 160.4 . . ?
O5 Zn1 N1 109.0 . . ?
O1 Zn1 N1 99.1 . . ?
O3 Zn1 N1 99.9 . . ?
O5 Zn1 O7 159.4 . . ?
O1 Zn1 O7 87.5 . . ?
O3 Zn1 O7 87.4 . . ?
N1 Zn1 O7 91.6 . . ?
O5 Zn1 Zn2 90.6 . . ?
O1 Zn1 Zn2 80.1 . . ?
O3 Zn1 Zn2 80.4 . . ?
N1 Zn1 Zn2 160.4 . . ?
O7 Zn1 Zn2 68.8 . . ?
O2 Zn2 N2 101.6 . . ?
O2 Zn2 O8 89.8 . . ?
N2 Zn2 O8 105.8 . . ?
O2 Zn2 O6 88.7 . . ?
N2 Zn2 O6 93.3 . . ?
O8 Zn2 O6 160.7 . . ?
O2 Zn2 O4 158.4 . . ?
N2 Zn2 O4 99.8 . . ?
O8 Zn2 O4 87.2 . . ?
O6 Zn2 O4 87.2 . . ?
O2 Zn2 Zn1 80.1 . . ?
N2 Zn2 Zn1 162.8 . . ?
O8 Zn2 Zn1 91.2 . . ?
O6 Zn2 Zn1 69.6 . . ?
O4 Zn2 Zn1 78.5 . . ?
C13 O5 Zn1 115.3 . . ?
C1 O1 Zn1 124.9 . . ?
C2 O3 Zn1 126.7 . . ?
C23 N1 C27 109.6 . . ?
C23 N1 Zn1 128.5 . . ?
C27 N1 Zn1 121.0 . . ?
C34 O7 Zn1 140.7 . . ?
C1 O2 Zn2 126.0 . . ?
C30 N2 C33 112.1 . . ?
C30 N2 Zn2 122.6 . . ?
C33 N2 Zn2 124.3 . . ?
C13 O6 Zn2 139.6 . . ?
C34 O8 Zn2 113.8 . . ?
C2 O4 Zn2 129.0 . . ?
C32 C28 C31 113.3 1_554 1_554 ?
C32 C28 C25 123.6 1_554 . ?
C31 C28 C25 122.3 1_554 . ?
C24 C25 C26 114.0 . . ?
C24 C25 C28 125.6 . . ?
C26 C25 C28 120.4 . . ?
N1 C27 C26 120.4 . . ?
N1 C23 C24 130.7 . . ?
C23 C24 C25 119.8 . . ?
C30 C31 C28 118.2 . 1_556 ?
N2 C30 C31 123.5 . . ?
C33 C32 C28 121.0 . 1_556 ?
C25 C26 C27 118.8 . . ?
O8 C34 O7 124.4 . . ?
O8 C34 C35 118.5 . . ?
O7 C34 C35 116.7 . . ?
C32 C33 N2 125.5 . . ?
O4 C2 O3 125.0 . . ?
O4 C2 C3 118.2 . . ?
O3 C2 C3 116.7 . . ?
C12 C3 C4 119.6 . . ?
C12 C3 C2 120.7 . . ?
C4 C3 C2 119.5 . . ?
C5 C4 C3 121.5 . . ?
C4 C5 C6 120.3 . . ?
C7 C6 C11 121.4 . . ?
C7 C6 C5 120.2 . . ?
C11 C6 C5 118.3 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 C12 120.6 . . ?
C6 C11 C12 119.3 . . ?
C9 C10 C11 117.5 . . ?
C8 C9 C10 122.8 . . ?
C9 C8 C7 120.3 . . ?
C9 C8 C1 122.1 . 1_545 ?
C7 C8 C1 117.6 . 1_545 ?
C6 C7 C8 117.9 . . ?
O2 C1 O1 128.7 . . ?
O2 C1 C8 118.0 . 1_565 ?
O1 C1 C8 113.3 . 1_565 ?
C3 C12 C11 121.0 . . ?
O5 C13 O6 124.7 . . ?
O5 C13 C14 120.2 . . ?
O6 C13 C14 115.0 . . ?
C22 C14 C15 122.0 . . ?
C22 C14 C13 119.3 . . ?
C15 C14 C13 118.5 . . ?
C16 C15 C14 118.6 . . ?
C15 C16 C17 121.0 . . ?
C16 C17 C18 121.6 . . ?
C16 C17 C21 120.7 . . ?
C18 C17 C21 117.6 . . ?
C20 C21 C17 120.1 . . ?
C20 C21 C22 123.1 . . ?
C17 C21 C22 116.6 . . ?
C19 C20 C21 122.8 . . ?
C14 C22 C21 120.9 . . ?
C18 C35 C19 122.7 1_455 1_455 ?
C18 C35 C34 118.5 1_455 . ?
C19 C35 C34 118.8 1_455 . ?
C20 C19 C35 116.8 . 1_655 ?
C35 C18 C17 119.8 1_655 . ?

_refine_diff_density_max         3.264
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.186

_shelxl_version_number           2013-4

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.064 -0.006 0.023 1007.4 325.4
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1003357'
