# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_Structure
_database_code_depnum_ccdc_archive 'CCDC 1404865'
_audit_update_record             
;
2015-06-04 deposited with the CCDC.
2015-07-31 downloaded from the CCDC.
;
_audit_creation_method           
'Created with CONVERT.DLL (www.crystalimpact.com)'
_audit_creation_date             2015-05-15
_chemical_formula_sum            'Zn8 C216 O32 N16'
_chemical_formula_weight         3853.584
_cell_length_a                   11.7126(1)
_cell_length_b                   15.7432(1)
_cell_length_c                   29.3424(1)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.126
_cell_angle_gamma                90.000
_cell_volume                     5410.54(1)
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Zn ? 1.200
C ? 1.200
O ? 1.200
N ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Zn01 Zn 0.4745 0.6326 0.4084 1.000 4 e ? d ? ?
C1C C 0.2749 0.1148 0.4153 1.000 4 e ? d ? ?
Zn02 Zn 0.0254 0.1329 0.4085 1.000 4 e ? d ? ?
C2C C 0.1816 -0.0267 0.4218 1.000 4 e ? d ? ?
C5C C 0.3929 -0.0187 0.4318 1.000 4 e ? d ? ?
C4C C 0.3732 0.0730 0.4225 1.000 4 e ? d ? ?
C3C C 0.2982 -0.0586 0.4290 1.000 4 e ? d ? ?
C9C C 0.7508 -0.0777 0.4213 1.000 4 e ? d ? ?
C8C C 0.6749 -0.1192 0.4230 1.000 4 e ? d ? ?
C7C C 0.5802 -0.0958 0.4192 1.000 4 e ? d ? ?
C6C C 0.5062 -0.0666 0.4428 1.000 4 e ? d ? ?
C10C C 0.7702 -0.0378 0.4632 1.000 4 e ? d ? ?
C13C C 0.8682 0.0191 0.4569 1.000 4 e ? d ? ?
C12C C 0.8634 0.0097 0.3728 1.000 4 e ? d ? ?
C11C C 0.7765 -0.0594 0.3778 1.000 4 e ? d ? ?
O1A O -0.0203 0.3273 0.8475 1.000 4 e ? d ? ?
C1A C 0.0602 0.3000 0.8302 1.000 4 e ? d ? ?
C1B C 0.4331 0.8004 0.8297 1.000 4 e ? d ? ?
O1B O 0.3492 0.7712 0.8483 1.000 4 e ? d ? ?
N1D N 0.6004 0.5365 0.4135 1.000 4 e ? d ? ?
C1D C 0.6325 0.5123 0.4552 1.000 4 e ? d ? ?
N1C N 0.1735 0.0682 0.4151 1.000 4 e ? d ? ?
O2A O 0.1516 0.2726 0.8476 1.000 4 e ? d ? ?
C2A C 0.0467 0.2884 0.7774 1.000 4 e ? d ? ?
O3A O -0.0068 0.1820 0.4663 1.000 4 e ? d ? ?
C2D C 0.6500 0.4974 0.3800 1.000 4 e ? d ? ?
N2D N 0.3247 0.5669 0.4160 1.000 4 e ? d ? ?
N2C N 0.9004 0.0346 0.4142 1.000 4 e ? d ? ?
C3A C -0.0380 0.3072 0.7532 1.000 4 e ? d ? ?
O2B O 0.5218 0.8257 0.8468 1.000 4 e ? d ? ?
C2B C 0.4535 0.7886 0.7771 1.000 4 e ? d ? ?
O4A O 0.1590 0.2483 0.4653 1.000 4 e ? d ? ?
C3D C 0.7346 0.4297 0.3825 1.000 4 e ? d ? ?
C4A C 0.1445 0.2632 0.7566 1.000 4 e ? d ? ?
O4B O 0.5054 0.6809 0.4652 1.000 4 e ? d ? ?
C4B C 0.5347 0.8100 0.7519 1.000 4 e ? d ? ?
C5A C -0.0524 0.2998 0.7047 1.000 4 e ? d ? ?
C4D C 0.7278 0.4423 0.4637 1.000 4 e ? d ? ?
C6A C 0.1301 0.2480 0.7017 1.000 4 e ? d ? ?
C5D C 0.7631 0.4185 0.4237 1.000 4 e ? d ? ?
C5B C 0.3680 0.7498 0.7039 1.000 4 e ? d ? ?
C7A C 0.0392 0.2825 0.6831 1.000 4 e ? d ? ?
C6D C 0.8628 0.3737 0.4211 1.000 4 e ? d ? ?
C6B C 0.5501 0.8016 0.7053 1.000 4 e ? d ? ?
C8A C 0.0544 0.2693 0.6319 1.000 4 e ? d ? ?
C7D C 0.9611 0.4065 0.3995 1.000 4 e ? d ? ?
C7B C 0.4646 0.7813 0.6832 1.000 4 e ? d ? ?
C9A C -0.0349 0.2285 0.6048 1.000 4 e ? d ? ?
C8D C 0.9934 0.4307 0.4480 1.000 4 e ? d ? ?
C8B C 0.4525 0.7664 0.6315 1.000 4 e ? d ? ?
C10A C 0.1509 0.2952 0.6058 1.000 4 e ? d ? ?
C9D C 0.1140 0.4821 0.4300 1.000 4 e ? d ? ?
C9B C 0.3517 0.7924 0.6041 1.000 4 e ? d ? ?
C11A C -0.0377 0.2194 0.5565 1.000 4 e ? d ? ?
C10D C 0.1257 0.5722 0.4187 1.000 4 e ? d ? ?
C10B C 0.5329 0.7278 0.6040 1.000 4 e ? d ? ?
C12A C 0.1654 0.2865 0.5597 1.000 4 e ? d ? ?
C11D C 0.2241 0.6085 0.4141 1.000 4 e ? d ? ?
C11B C 0.3313 0.7840 0.5594 1.000 4 e ? d ? ?
C14A C 0.0679 0.2279 0.4864 1.000 4 e ? d ? ?
C13D C 0.2172 0.4273 0.4274 1.000 4 e ? d ? ?
C14B C 0.4328 0.7268 0.4880 1.000 4 e ? d ? ?
C13B C 0.4257 0.7484 0.5367 1.000 4 e ? d ? ?
C13A C 0.0757 0.2460 0.5361 1.000 4 e ? d ? ?
C12D C 0.3168 0.4743 0.4254 1.000 4 e ? d ? ?
C12B C 0.5313 0.7198 0.5555 1.000 4 e ? d ? ?
O3B O 0.3428 0.7463 0.4653 1.000 4 e ? d ? ?
C3B C 0.3568 0.7654 0.7562 1.000 4 e ? d ? ?


_chemical_name_systematic        Zn(BPDC)(BPP)
_exptl_crystal_colour            colourless
_exptl_crystal_description       'iregular block'
_diffrn_ambient_temperature      100
