# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_BMOF
_audit_block_doi                 10.5517/cc1jgby8
_database_code_depnum_ccdc_archive 'CCDC 1413970'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2015-11-09 downloaded from the CCDC.
;
_audit_creation_date             2014-12-01
_audit_creation_method           Monte

_chemical_formula_sum            'C66 H34 N6 O12 Zn2'
_chemical_formula_weight         1233.81


_symmetry_space_group_name_H-M   PMMM
_symmetry_Int_Tables_number      47
_symmetry_cell_setting           orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-x,-y,-z
x,y,-z
x,-y,z
-x,y,z
_cell_length_a                   11.6270
_cell_length_b                   15.5550
_cell_length_c                   22.2220
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     4019.026
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Rod

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4650
_diffrn_measured_fraction_theta_max 1.945
_diffrn_measured_fraction_theta_full 1.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.209

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
O1 O 0.63190 0.41500 0.55040 0.09900 Uani 1.00
C2 C 0.76380 0.26420 0.44810 0.10533 Uani 1.00
H3 H 0.73790 0.28660 0.41070 0.12600 Uiso 1.00
C4 C 0.82510 0.19200 0.44820 0.09100 Uani 1.00
H5 H 0.84190 0.16490 0.41140 0.10900 Uiso 1.00
O6 O 0.39040 0.61670 0.84270 0.16300 Uani 0.50
C7 C 0.40094 0.53090 0.68680 0.07500 Uani 0.50
H8 H 0.32974 0.55640 0.66660 0.06400 Uiso 0.50
C9 C 0.39870 0.53140 0.74850 0.07500 Uani 0.50
H10 H 0.32310 0.55350 0.76760 0.09000 Uiso 0.50
C11 C 0.44283 0.56296 0.87100 0.09167 Uani 0.50
C12 C 0.44340 0.56260 0.93880 0.09600 Uani 0.50
C13 C 0.38900 0.62770 0.96860 0.11200 Uani 0.50
C14 C 0.38504 0.77551 0.92407 0.00000 Uiso 0.25
C15 C 0.18271 0.77970 0.89674 0.00000 Uiso 0.25
C16 C 0.29422 0.82677 0.90112 0.00000 Uiso 0.25
C17 C 0.20830 0.70063 0.91673 0.00000 Uiso 0.25
H18 H 0.48234 0.78644 0.93361 0.00000 Uiso 0.25
H19 H 0.09343 0.80140 0.88061 0.00000 Uiso 0.25
H20 H 0.30740 0.89103 0.88824 0.00000 Uiso 0.25
H21 H 0.15106 0.64560 0.92034 0.00000 Uiso 0.25
N22 N 0.33253 0.69813 0.93289 0.00000 Uiso 0.25
Zn23 Zn 0.50000 0.50000 0.56549 0.02150 Uani 1.00
N24 N 0.50000 0.50000 0.65120 0.03233 Uani 1.00
N25 N 0.50000 0.50000 0.84340 0.07767 Uani 1.00
C26 C 0.50000 0.50000 0.78250 0.08333 Uani 1.00
C27 C 0.50000 0.50000 0.96510 0.08133 Uani 1.00
C28 C 0.86840 0.00000 0.50000 0.06167 Uani 1.00
H29 H 0.77000 0.00000 0.50000 0.00000 Uiso 1.00
C30 C 0.66310 0.38560 0.50000 0.09600 Uani 1.00
C31 C 0.73590 0.30820 0.50000 0.09167 Uani 1.00
C32 C 0.86280 0.15810 0.50000 0.07900 Uani 1.00
C33 C 0.93700 0.08000 0.50000 0.05333 Uani 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 Zn23 2.052 .
O1 C30 1.263 .
C2 H3 0.950 .
C2 C4 1.330 .
C2 C31 1.380 .
C4 H5 0.941 .
C4 C32 1.340 .
O6 C11 1.211 .
C7 H8 1.022 .
C7 C9 1.371 .
C7 N24 1.478 .
C7 C9 1.679 7_565
C9 H10 1.035 .
C9 C26 1.482 .
C9 C7 1.679 7_565
C11 C12 1.507 .
C11 N25 1.333 .
C11 C11 1.329 8_655
C12 C13 1.365 .
C12 C27 1.313 .
C12 C12 1.316 8_655
C13 N22 1.504 .
C13 C13 1.396 6_557
C14 C16 1.418 .
C14 H18 1.163 .
C14 N22 1.364 .
C15 C17 1.341 .
C15 H19 1.149 .
C15 C16 1.492 .
C16 H20 1.051 .
C17 N22 1.489 .
C17 H21 1.087 .
Zn23 O1 2.052 2_665
Zn23 O1 2.052 7_565
Zn23 O1 2.052 8_655
Zn23 N24 1.905 .
N24 C7 1.478 2_665
N24 C7 1.478 7_565
N24 C7 1.478 8_655
N25 C11 1.333 2_665
N25 C11 1.333 7_565
N25 C11 1.333 8_655
N25 C26 1.353 .
C26 C9 1.482 2_665
C26 C9 1.482 7_565
C26 C9 1.482 8_655
C27 C12 1.313 2_665
C27 C12 1.313 7_565
C27 C12 1.313 8_655
C27 C27 1.551 3_657
C28 C33 1.478 .
C28 C33 1.478 4_556
C28 H29 1.144 .
C30 O1 1.263 6_556
C30 C31 1.472 .
C31 C2 1.380 6_556
C32 C4 1.340 6_556
C32 C33 1.490 .
C33 C33 1.465 3_756

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
C31 C2 C4 120.0 . . ?
C2 C4 C32 120.0 . . ?
