# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       a.white@imperial.ac.uk
_publ_contact_author_name        'Andrew J.P. White'
loop_
_publ_author_name
'Robert P. Davies'
'Paul D. Lickiss'
'Karen Robertson'
'Andrew J.P. White'

data_IMP-15
_database_code_depnum_ccdc_archive 'CCDC 838197'
#TrackingRef 'Dalton 08-11.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H28 O13 Si2 Zn4, 11(C4 H9 N O)'
_chemical_formula_sum            'C92 H127 N11 O24 Si2 Zn4'
_chemical_formula_weight         2088.71

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'
N N 0.0311 0.0180 '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'
Si Si 0.2541 0.3302 '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   Pa-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'

_cell_length_a                   22.42158(19)
_cell_length_b                   22.42158(19)
_cell_length_c                   22.42158(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11271.94(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14362
_cell_measurement_theta_min      1.9688
_cell_measurement_theta_max      72.4202

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4384
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.764
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            78707
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0074
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         72.57
_reflns_number_total             3722
_reflns_number_gt                2598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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.
;

_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3722
_refine_ls_number_parameters     118
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.1007
_refine_ls_wR_factor_ref         0.3593
_refine_ls_wR_factor_gt          0.3406
_refine_ls_goodness_of_fit_ref   1.382
_refine_ls_restrained_S_all      1.360
_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 0.45087(4) 0.54913(4) 0.04913(4) 0.0990(6) Uani 0.50 3 d SP . .
Zn2 Zn 0.43116(5) 0.45613(5) 0.03084(5) 0.1119(5) Uani 0.50 1 d P A .
Si1 Si 0.41563(5) 0.41563(5) 0.41563(5) 0.0953(5) Uani 1 3 d SD . .
C1 C 0.4325(3) 0.4321(3) 0.3360(3) 0.095(7) Uiso 0.411(3) 1 d PGDU A 1
C2 C 0.3935(3) 0.4114(4) 0.2925(3) 0.154(4) Uiso 0.411(3) 1 d PGD A 1
H2A H 0.3588 0.3898 0.3036 0.185 Uiso 0.411(3) 1 calc PR A 1
C3 C 0.4052(3) 0.4224(4) 0.2326(3) 0.152(4) Uiso 0.411(3) 1 d PGD A 1
H3A H 0.3785 0.4083 0.2028 0.182 Uiso 0.411(3) 1 calc PR A 1
C4 C 0.4559(3) 0.4541(3) 0.2162(3) 0.127(7) Uiso 0.411(3) 1 d PGDU A 1
C5 C 0.4949(3) 0.4748(4) 0.2597(3) 0.139(3) Uiso 0.411(3) 1 d PGD A 1
H5A H 0.5296 0.4964 0.2485 0.167 Uiso 0.411(3) 1 calc PR A 1
C6 C 0.4832(3) 0.4638(4) 0.3196(3) 0.147(4) Uiso 0.411(3) 1 d PGD A 1
H6A H 0.5099 0.4779 0.3493 0.177 Uiso 0.411(3) 1 calc PR A 1
C7 C 0.4674(5) 0.4657(6) 0.1509(4) 0.111(5) Uiso 0.411(3) 1 d PDU A 1
O8 O 0.4313(3) 0.4481(3) 0.1146(3) 0.127(2) Uiso 0.411(3) 1 d PD A 1
O9 O 0.5139(3) 0.5022(3) 0.1420(3) 0.135(2) Uiso 0.411(3) 1 d PD A 1
C1B C 0.4297(4) 0.4331(4) 0.3340(3) 0.104(9) Uiso 0.355(6) 1 d PGDU A 2
C2B C 0.4184(4) 0.4897(3) 0.3114(3) 0.115(3) Uiso 0.355(6) 1 d PGDU A 2
H2B H 0.4025 0.5198 0.3366 0.137 Uiso 0.355(6) 1 calc PR A 2
C3B C 0.4304(4) 0.5023(3) 0.2519(3) 0.114(3) Uiso 0.355(6) 1 d PGDU A 2
H3B H 0.4227 0.5410 0.2364 0.136 Uiso 0.355(6) 1 calc PR A 2
C4B C 0.4537(4) 0.4582(4) 0.2150(3) 0.107(8) Uiso 0.355(6) 1 d PGDU A 2
C5B C 0.4650(4) 0.4017(3) 0.2376(3) 0.139(4) Uiso 0.355(6) 1 d PGDU A 2
H5B H 0.4810 0.3716 0.2124 0.166 Uiso 0.355(6) 1 calc PR A 2
C6B C 0.4530(4) 0.3891(3) 0.2972(4) 0.114(3) Uiso 0.355(6) 1 d PGDU A 2
H6B H 0.4608 0.3504 0.3126 0.137 Uiso 0.355(6) 1 calc PR A 2
C7B C 0.4637(7) 0.4746(7) 0.1509(5) 0.115(7) Uiso 0.355(6) 1 d PDU A 2
O8B O 0.4495(4) 0.5235(4) 0.1321(4) 0.111(2) Uiso 0.355(6) 1 d PDU A 2
O9B O 0.4916(4) 0.4320(4) 0.1215(4) 0.121(3) Uiso 0.355(6) 1 d PDU A 2
C1C C 0.4313(5) 0.4343(5) 0.3344(4) 0.104(11) Uiso 0.235(6) 1 d PGDU A 3
C2C C 0.3900(4) 0.4662(5) 0.3009(5) 0.108(4) Uiso 0.235(6) 1 d PGDU A 3
H2C H 0.3538 0.4792 0.3186 0.129 Uiso 0.235(6) 1 calc PR A 3
C3C C 0.4017(4) 0.4791(5) 0.2414(5) 0.114(5) Uiso 0.235(6) 1 d PGDU A 3
H3C H 0.3736 0.5009 0.2185 0.136 Uiso 0.235(6) 1 calc PR A 3
C4C C 0.4547(5) 0.4600(5) 0.2154(4) 0.106(10) Uiso 0.235(6) 1 d PGDU A 3
C5C C 0.4960(4) 0.4281(5) 0.2489(4) 0.103(4) Uiso 0.235(6) 1 d PGDU A 3
H5C H 0.5322 0.4151 0.2311 0.124 Uiso 0.235(6) 1 calc PR A 3
C6C C 0.4842(4) 0.4152(5) 0.3084(4) 0.105(4) Uiso 0.235(6) 1 d PGDU A 3
H6C H 0.5124 0.3934 0.3313 0.126 Uiso 0.235(6) 1 calc PR A 3
C7C C 0.4706(10) 0.4806(12) 0.1535(7) 0.117(8) Uiso 0.235(6) 1 d PDU A 3
O8C O 0.4333(7) 0.5049(8) 0.1234(6) 0.133(5) Uiso 0.235(6) 1 d PDU A 3
O9C O 0.5156(7) 0.4505(7) 0.1293(6) 0.132(4) Uiso 0.235(6) 1 d PDU A 3
C11 C 0.4643(5) 0.4643(3) 0.4641(7) 0.090(8) Uiso 0.282(15) 3 d SPGDU A -1
C12 C 0.513(2) 0.493(3) 0.4398(10) 0.090(8) Uiso 0.094(5) 1 d PGDU A -1
H12A H 0.5222 0.4891 0.3986 0.108 Uiso 0.094(5) 1 calc PR A -1
C13 C 0.549(2) 0.529(3) 0.4757(10) 0.102(8) Uiso 0.094(5) 1 d PGDU A -1
H13A H 0.5824 0.5492 0.4590 0.122 Uiso 0.094(5) 1 calc PR A -1
C14 C 0.5358(6) 0.5357(4) 0.5359(7) 0.090(8) Uiso 0.282(15) 3 d SPGDU . -1
C15 C 0.487(2) 0.506(3) 0.5602(10) 0.090(8) Uiso 0.094(5) 1 d PGDU A -1
H15A H 0.4778 0.5109 0.6014 0.108 Uiso 0.094(5) 1 calc PR A -1
C16 C 0.451(2) 0.471(3) 0.5243(10) 0.102(8) Uiso 0.094(5) 1 d PGDU A -1
H16A H 0.4176 0.4508 0.5410 0.122 Uiso 0.094(5) 1 calc PR A -1
C11B C 0.4642(3) 0.4641(5) 0.4643(7) 0.091(9) Uiso 0.218(15) 3 d SPGDU A -2
C12B C 0.493(4) 0.513(3) 0.4399(12) 0.096(9) Uiso 0.073(5) 1 d PGDU A -2
H12B H 0.4881 0.5224 0.3988 0.115 Uiso 0.073(5) 1 calc PR A -2
C13B C 0.529(4) 0.549(3) 0.4755(13) 0.102(9) Uiso 0.073(5) 1 d PGDU A -2
H13B H 0.5484 0.5828 0.4588 0.123 Uiso 0.073(5) 1 calc PR A -2
C14B C 0.5359(4) 0.5359(6) 0.5357(7) 0.091(9) Uiso 0.218(15) 3 d SPGDU . -2
C15B C 0.507(4) 0.487(3) 0.5601(12) 0.096(9) Uiso 0.073(5) 1 d PGDU A -2
H15B H 0.5119 0.4776 0.6012 0.115 Uiso 0.073(5) 1 calc PR A -2
C16B C 0.471(4) 0.451(3) 0.5245(13) 0.102(9) Uiso 0.073(5) 1 d PGDU A -2
H16B H 0.4516 0.4172 0.5412 0.123 Uiso 0.073(5) 1 calc PR A -2
O20 O 0.5000 0.5000 0.0000 0.0948(13) 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
Zn1 0.0990(6) 0.0990(6) 0.0990(6) 0.0076(4) -0.0076(4) -0.0076(4)
Zn2 0.1079(7) 0.1161(8) 0.1116(7) -0.0011(5) -0.0008(5) 0.0010(5)
Si1 0.0953(5) 0.0953(5) 0.0953(5) 0.0123(4) 0.0123(4) 0.0123(4)
O20 0.0948(13) 0.0948(13) 0.0948(13) 0.0023(14) -0.0023(14) -0.0023(14)

_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 O20 1.9081(17) . ?
Zn1 O8B 1.946(8) 7_564 ?
Zn1 O8B 1.946(8) . ?
Zn1 O8B 1.946(8) 10_655 ?
Zn1 O8C 1.978(14) 10_655 ?
Zn1 O8C 1.978(14) 7_564 ?
Zn1 O8C 1.978(14) . ?
Zn1 Zn2 2.1707(14) . ?
Zn1 Zn2 2.1707(14) 10_655 ?
Zn1 Zn2 2.1707(14) 7_564 ?
Zn2 O9 1.885(8) 7_564 ?
Zn2 O8 1.888(7) . ?
Zn2 O9B 1.950(8) 22_565 ?
Zn2 O20 1.9566(11) . ?
Zn2 O9C 1.994(14) 22_565 ?
Zn2 Zn2 2.3226(16) 22_565 ?
Zn2 Zn2 2.3226(16) 19_656 ?
Zn2 O9C 2.343(15) 7_564 ?
Zn2 O8C 2.346(16) . ?
Zn2 Zn2 3.1494(19) 10_655 ?
Zn2 Zn2 3.1494(19) 7_564 ?
Si1 C1 1.863(6) 9 ?
Si1 C1 1.863(6) 5 ?
Si1 C1 1.863(6) . ?
Si1 C11 1.887(6) . ?
Si1 C11B 1.887(6) . ?
Si1 C14B 1.887(6) 13_666 ?
Si1 C14 1.887(6) 13_666 ?
Si1 C1B 1.898(6) 5 ?
Si1 C1B 1.898(6) 9 ?
Si1 C1B 1.898(6) . ?
Si1 C1C 1.902(7) 5 ?
Si1 C1C 1.902(7) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C4 C7 1.510(9) . ?
C5 C6 1.3900 . ?
C7 O8 1.212(12) . ?
C7 O9 1.341(12) . ?
O9 Zn2 1.885(8) 10_655 ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C7B 1.501(10) . ?
C5B C6B 1.3900 . ?
C7B O8B 1.216(13) . ?
C7B O9B 1.319(13) . ?
O9B Zn2 1.950(8) 19_656 ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C4C C7C 1.505(12) . ?
C5C C6C 1.3900 . ?
C7C O8C 1.205(14) . ?
C7C O9C 1.330(14) . ?
O9C Zn2 1.994(14) 19_656 ?
O9C Zn2 2.343(15) 10_655 ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 Si1 1.887(6) 13_666 ?
C15 C16 1.3900 . ?
C11B C12B 1.3900 . ?
C11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C13B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B Si1 1.887(6) 13_666 ?
C15B C16B 1.3900 . ?
O20 Zn1 1.9081(17) 13_665 ?
O20 Zn2 1.9566(11) 22_565 ?
O20 Zn2 1.9566(11) 19_656 ?
O20 Zn2 1.9566(11) 10_655 ?
O20 Zn2 1.9566(11) 13_665 ?
O20 Zn2 1.9566(11) 7_564 ?

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
O20 Zn1 O8B 113.0(2) . 7_564 ?
O20 Zn1 O8B 113.0(2) . . ?
O8B Zn1 O8B 105.8(3) 7_564 . ?
O20 Zn1 O8B 113.0(2) . 10_655 ?
O8B Zn1 O8B 105.8(3) 7_564 10_655 ?
O8B Zn1 O8B 105.8(3) . 10_655 ?
O20 Zn1 O8C 108.1(4) . 10_655 ?
O8B Zn1 O8C 121.7(5) 7_564 10_655 ?
O8B Zn1 O8C 93.8(5) . 10_655 ?
O8B Zn1 O8C 17.2(5) 10_655 10_655 ?
O20 Zn1 O8C 108.1(4) . 7_564 ?
O8B Zn1 O8C 17.2(5) 7_564 7_564 ?
O8B Zn1 O8C 121.7(5) . 7_564 ?
O8B Zn1 O8C 93.8(5) 10_655 7_564 ?
O8C Zn1 O8C 110.8(4) 10_655 7_564 ?
O20 Zn1 O8C 108.1(4) . . ?
O8B Zn1 O8C 93.8(5) 7_564 . ?
O8B Zn1 O8C 17.2(5) . . ?
O8B Zn1 O8C 121.7(5) 10_655 . ?
O8C Zn1 O8C 110.8(4) 10_655 . ?
O8C Zn1 O8C 110.8(4) 7_564 . ?
O20 Zn1 Zn2 56.90(5) . . ?
O8B Zn1 Zn2 76.4(3) 7_564 . ?
O8B Zn1 Zn2 83.9(3) . . ?
O8B Zn1 Zn2 168.8(3) 10_655 . ?
O8C Zn1 Zn2 161.5(5) 10_655 . ?
O8C Zn1 Zn2 85.7(4) 7_564 . ?
O8C Zn1 Zn2 68.7(5) . . ?
O20 Zn1 Zn2 56.90(5) . 10_655 ?
O8B Zn1 Zn2 168.8(3) 7_564 10_655 ?
O8B Zn1 Zn2 76.4(3) . 10_655 ?
O8B Zn1 Zn2 83.9(3) 10_655 10_655 ?
O8C Zn1 Zn2 68.7(5) 10_655 10_655 ?
O8C Zn1 Zn2 161.5(5) 7_564 10_655 ?
O8C Zn1 Zn2 85.7(4) . 10_655 ?
Zn2 Zn1 Zn2 93.01(7) . 10_655 ?
O20 Zn1 Zn2 56.90(5) . 7_564 ?
O8B Zn1 Zn2 83.9(3) 7_564 7_564 ?
O8B Zn1 Zn2 168.8(3) . 7_564 ?
O8B Zn1 Zn2 76.4(3) 10_655 7_564 ?
O8C Zn1 Zn2 85.7(4) 10_655 7_564 ?
O8C Zn1 Zn2 68.7(5) 7_564 7_564 ?
O8C Zn1 Zn2 161.5(5) . 7_564 ?
Zn2 Zn1 Zn2 93.01(7) . 7_564 ?
Zn2 Zn1 Zn2 93.01(7) 10_655 7_564 ?
O9 Zn2 O8 112.0(3) 7_564 . ?
O9 Zn2 O9B 99.9(4) 7_564 22_565 ?
O8 Zn2 O9B 111.3(4) . 22_565 ?
O9 Zn2 O20 112.8(2) 7_564 . ?
O8 Zn2 O20 113.5(2) . . ?
O9B Zn2 O20 106.4(2) 22_565 . ?
O9 Zn2 O9C 118.2(6) 7_564 22_565 ?
O8 Zn2 O9C 94.5(5) . 22_565 ?
O9B Zn2 O9C 20.5(4) 22_565 22_565 ?
O20 Zn2 O9C 104.5(4) . 22_565 ?
O9 Zn2 Zn1 84.2(2) 7_564 . ?
O8 Zn2 Zn1 84.5(2) . . ?
O9B Zn2 Zn1 160.1(3) 22_565 . ?
O20 Zn2 Zn1 54.78(5) . . ?
O9C Zn2 Zn1 155.7(4) 22_565 . ?
O9 Zn2 Zn2 80.6(2) 7_564 22_565 ?
O8 Zn2 Zn2 165.8(2) . 22_565 ?
O9B Zn2 Zn2 71.1(3) 22_565 22_565 ?
O20 Zn2 Zn2 53.592(17) . 22_565 ?
O9C Zn2 Zn2 84.5(4) 22_565 22_565 ?
Zn1 Zn2 Zn2 90.68(4) . 22_565 ?
O9 Zn2 Zn2 165.0(2) 7_564 19_656 ?
O8 Zn2 Zn2 81.4(2) . 19_656 ?
O9B Zn2 Zn2 80.4(3) 22_565 19_656 ?
O20 Zn2 Zn2 53.592(17) . 19_656 ?
O9C Zn2 Zn2 65.2(5) 22_565 19_656 ?
Zn1 Zn2 Zn2 90.68(4) . 19_656 ?
Zn2 Zn2 Zn2 85.37(6) 22_565 19_656 ?
O9 Zn2 O9C 30.4(4) 7_564 7_564 ?
O8 Zn2 O9C 142.5(4) . 7_564 ?
O9B Zn2 O9C 84.2(4) 22_565 7_564 ?
O20 Zn2 O9C 92.8(4) . 7_564 ?
O9C Zn2 O9C 104.7(4) 22_565 7_564 ?
Zn1 Zn2 O9C 90.2(4) . 7_564 ?
Zn2 Zn2 O9C 50.6(4) 22_565 7_564 ?
Zn2 Zn2 O9C 136.0(4) 19_656 7_564 ?
O9 Zn2 O8C 98.8(4) 7_564 . ?
O8 Zn2 O8C 33.3(4) . . ?
O9B Zn2 O8C 144.6(5) 22_565 . ?
O20 Zn2 O8C 93.6(4) . . ?
O9C Zn2 O8C 126.5(6) 22_565 . ?
Zn1 Zn2 O8C 51.8(4) . . ?
Zn2 Zn2 O8C 142.0(4) 22_565 . ?
Zn2 Zn2 O8C 88.9(3) 19_656 . ?
O9C Zn2 O8C 124.5(5) 7_564 . ?
O9 Zn2 Zn2 126.9(2) 7_564 10_655 ?
O8 Zn2 Zn2 77.3(2) . 10_655 ?
O9B Zn2 Zn2 126.1(3) 22_565 10_655 ?
O20 Zn2 Zn2 36.407(17) . 10_655 ?
O9C Zn2 Zn2 112.5(5) 22_565 10_655 ?
Zn1 Zn2 Zn2 43.49(3) . 10_655 ?
Zn2 Zn2 Zn2 90.0 22_565 10_655 ?
Zn2 Zn2 Zn2 47.31(3) 19_656 10_655 ?
O9C Zn2 Zn2 121.9(4) 7_564 10_655 ?
O8C Zn2 Zn2 59.8(4) . 10_655 ?
O9 Zn2 Zn2 76.6(2) 7_564 7_564 ?
O8 Zn2 Zn2 127.3(2) . 7_564 ?
O9B Zn2 Zn2 118.3(3) 22_565 7_564 ?
O20 Zn2 Zn2 36.408(17) . 7_564 ?
O9C Zn2 Zn2 128.4(4) 22_565 7_564 ?
Zn1 Zn2 Zn2 43.49(3) . 7_564 ?
Zn2 Zn2 Zn2 47.31(3) 22_565 7_564 ?
Zn2 Zn2 Zn2 90.0 19_656 7_564 ?
O9C Zn2 Zn2 62.0(4) 7_564 7_564 ?
O8C Zn2 Zn2 95.2(4) . 7_564 ?
Zn2 Zn2 Zn2 60.0 10_655 7_564 ?
C1 Si1 C1 110.1(2) 9 5 ?
C1 Si1 C1 110.1(2) 9 . ?
C1 Si1 C1 110.1(2) 5 . ?
C1 Si1 C11 108.8(3) 9 . ?
C1 Si1 C11 108.8(5) 5 . ?
C1 Si1 C11 108.7(6) . . ?
C1 Si1 C11B 108.7(5) 9 . ?
C1 Si1 C11B 108.8(3) 5 . ?
C1 Si1 C11B 108.9(6) . . ?
C1 Si1 C14B 108.7(5) 9 13_666 ?
C1 Si1 C14B 108.7(3) 5 13_666 ?
C1 Si1 C14B 108.9(6) . 13_666 ?
C1 Si1 C14 108.9(3) 9 13_666 ?
C1 Si1 C14 108.8(5) 5 13_666 ?
C1 Si1 C14 108.7(6) . 13_666 ?
C1 Si1 C1B 108.0(4) 9 5 ?
C1 Si1 C1B 111.2(4) . 5 ?
C11 Si1 C1B 110.0(5) . 5 ?
C11B Si1 C1B 109.9(4) . 5 ?
C14B Si1 C1B 109.9(4) 13_666 5 ?
C14 Si1 C1B 110.0(5) 13_666 5 ?
C1 Si1 C1B 111.2(4) 5 9 ?
C1 Si1 C1B 108.0(4) . 9 ?
C11 Si1 C1B 110.0(4) . 9 ?
C11B Si1 C1B 109.9(5) . 9 ?
C14B Si1 C1B 109.9(5) 13_666 9 ?
C14 Si1 C1B 110.0(4) 13_666 9 ?
C1B Si1 C1B 109.0(3) 5 9 ?
C1 Si1 C1B 111.2(4) 9 . ?
C1 Si1 C1B 108.0(4) 5 . ?
C11 Si1 C1B 109.9(6) . . ?
C11B Si1 C1B 110.0(6) . . ?
C14B Si1 C1B 110.0(6) 13_666 . ?
C14 Si1 C1B 109.9(6) 13_666 . ?
C1B Si1 C1B 109.0(3) 5 . ?
C1B Si1 C1B 109.0(3) 9 . ?
C1 Si1 C1C 108.8(4) 9 5 ?
C1 Si1 C1C 111.6(4) . 5 ?
C11 Si1 C1C 108.7(6) . 5 ?
C11B Si1 C1C 108.6(5) . 5 ?
C14B Si1 C1C 108.6(5) 13_666 5 ?
C14 Si1 C1C 108.7(6) 13_666 5 ?
C1B Si1 C1C 109.8(5) 9 5 ?
C1B Si1 C1C 109.5(5) . 5 ?
C1 Si1 C1C 111.6(4) 9 . ?
C1 Si1 C1C 108.8(4) 5 . ?
C11 Si1 C1C 108.6(6) . . ?
C11B Si1 C1C 108.8(6) . . ?
C14B Si1 C1C 108.8(6) 13_666 . ?
C14 Si1 C1C 108.6(6) 13_666 . ?
C1B Si1 C1C 109.8(5) 5 . ?
C1B Si1 C1C 109.5(5) 9 . ?
C1C Si1 C1C 110.3(4) 5 . ?
C2 C1 C6 120.0 . . ?
C2 C1 Si1 118.6(4) . . ?
C6 C1 Si1 121.4(4) . . ?
C1 C2 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C7 121.1(5) . . ?
C3 C4 C7 118.9(5) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
O8 C7 O9 128.2(9) . . ?
O8 C7 C4 118.7(8) . . ?
O9 C7 C4 112.5(8) . . ?
C7 O8 Zn2 129.6(7) . . ?
C7 O9 Zn2 127.9(7) . 10_655 ?
C2B C1B C6B 120.0 . . ?
C2B C1B Si1 120.7(4) . . ?
C6B C1B Si1 119.3(4) . . ?
C3B C2B C1B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C7B 116.9(7) . . ?
C5B C4B C7B 123.1(7) . . ?
C6B C5B C4B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
O8B C7B O9B 127.2(10) . . ?
O8B C7B C4B 120.9(10) . . ?
O9B C7B C4B 111.8(10) . . ?
C7B O8B Zn1 126.4(8) . . ?
C7B O9B Zn2 131.8(8) . 19_656 ?
C2C C1C C6C 120.0 . . ?
C2C C1C Si1 120.6(6) . . ?
C6C C1C Si1 119.4(6) . . ?
C1C C2C C3C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C3C C4C C5C 120.0 . . ?
C3C C4C C7C 119.6(8) . . ?
C5C C4C C7C 119.9(8) . . ?
C4C C5C C6C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
O8C C7C O9C 121.9(15) . . ?
O8C C7C C4C 119.4(14) . . ?
O9C C7C C4C 113.5(12) . . ?
C7C O8C Zn1 124.0(13) . . ?
C7C O8C Zn2 107.4(15) . . ?
Zn1 O8C Zn2 59.6(4) . . ?
C7C O9C Zn2 129.2(12) . 19_656 ?
C7C O9C Zn2 92.9(12) . 10_655 ?
Zn2 O9C Zn2 64.2(4) 19_656 10_655 ?
C12 C11 C16 120.0 . . ?
C12 C11 Si1 120.2(7) . . ?
C16 C11 Si1 119.8(7) . . ?
C13 C12 C11 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 Si1 119.8(7) . 13_666 ?
C15 C14 Si1 120.2(7) . 13_666 ?
C16 C15 C14 120.0 . . ?
C15 C16 C11 120.0 . . ?
C12B C11B C16B 120.0 . . ?
C12B C11B Si1 119.8(7) . . ?
C16B C11B Si1 120.2(7) . . ?
C11B C12B C13B 120.0 . . ?
C14B C13B C12B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B Si1 120.2(7) . 13_666 ?
C15B C14B Si1 119.8(7) . 13_666 ?
C16B C15B C14B 120.0 . . ?
C15B C16B C11B 120.0 . . ?
Zn1 O20 Zn1 180.00(10) . 13_665 ?
Zn1 O20 Zn2 111.67(3) . 22_565 ?
Zn1 O20 Zn2 68.33(3) 13_665 22_565 ?
Zn1 O20 Zn2 111.67(3) . 19_656 ?
Zn1 O20 Zn2 68.33(3) 13_665 19_656 ?
Zn2 O20 Zn2 107.19(3) 22_565 19_656 ?
Zn1 O20 Zn2 68.33(3) . . ?
Zn1 O20 Zn2 111.67(3) 13_665 . ?
Zn2 O20 Zn2 72.81(3) 22_565 . ?
Zn2 O20 Zn2 72.82(3) 19_656 . ?
Zn1 O20 Zn2 68.33(3) . 10_655 ?
Zn1 O20 Zn2 111.67(3) 13_665 10_655 ?
Zn2 O20 Zn2 180.00(7) 22_565 10_655 ?
Zn2 O20 Zn2 72.81(3) 19_656 10_655 ?
Zn2 O20 Zn2 107.19(3) . 10_655 ?
Zn1 O20 Zn2 111.67(3) . 13_665 ?
Zn1 O20 Zn2 68.33(3) 13_665 13_665 ?
Zn2 O20 Zn2 107.19(3) 22_565 13_665 ?
Zn2 O20 Zn2 107.18(3) 19_656 13_665 ?
Zn2 O20 Zn2 180.00(8) . 13_665 ?
Zn2 O20 Zn2 72.81(3) 10_655 13_665 ?
Zn1 O20 Zn2 68.33(3) . 7_564 ?
Zn1 O20 Zn2 111.67(3) 13_665 7_564 ?
Zn2 O20 Zn2 72.82(3) 22_565 7_564 ?
Zn2 O20 Zn2 180.00(5) 19_656 7_564 ?
Zn2 O20 Zn2 107.19(3) . 7_564 ?
Zn2 O20 Zn2 107.18(3) 10_655 7_564 ?
Zn2 O20 Zn2 72.81(3) 13_665 7_564 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        72.57
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.061

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.011 0.084 0.337 6467 2180 ' '
_platon_squeeze_details          
;
SQUEEZE suggests 2180 e/cell = 545 e/LOZn4
Major solvent used in reaction was dma = C4H9NO = 48e
11.4dma = 547.2e. This was rounded down to 11dma for simplicity, and this
was used as the solvent present.

The (asu x 6) is thus 11(C4 H9 N O) low = C44 H99 N11 O11.
So, the UNIT is C176 H396 N44 O44 low, i.e. C192 H112 N0 O52 Si8 Zn16
;
#===END