# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1062285'
_audit_update_record             
;
2015-04-28 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            LMOF-1
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H57 O16 Zr3'
_chemical_formula_weight         1812.14

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P m -3 m'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'x, -y, -z'
'z, x, y'
'-x, -y, z'
'-y, -x, -z'
'y, x, -z'
'z, -y, x'
'-x, z, y'
'-z, x, -y'
'z, -x, -y'
'y, z, x'
'y, -x, z'
'-x, y, -z'
'-z, -x, y'
'-z, -y, -x'
'-x, -z, -y'
'z, y, -x'
'x, z, -y'
'-z, y, x'
'-y, -z, x'
'y, -z, -x'
'-y, z, -x'
'x, -z, y'
'-x, -y, -z'
'y, -x, -z'
'-x, y, z'
'-z, -x, -y'
'x, y, -z'
'y, x, z'
'-y, -x, z'
'-z, y, -x'
'x, -z, -y'
'z, -x, y'
'-z, x, y'
'-y, -z, -x'
'-y, x, -z'
'x, -y, z'
'z, x, -y'
'z, y, x'
'x, z, y'
'-z, -y, x'
'-x, -z, y'
'z, -y, -x'
'y, z, -x'
'-y, z, x'
'y, -z, x'
'-x, z, -y'

_cell_length_a                   24.2929(4)
_cell_length_b                   24.2929(4)
_cell_length_c                   24.2929(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     14336.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2121
_cell_measurement_theta_min      3.4440
_cell_measurement_theta_max      25.0270

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1834
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94452
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3914
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10984
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         26.37
_reflns_number_total             2865
_reflns_number_gt                1876
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)                          
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)                          
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,                       
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)                          
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1901P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2865
_refine_ls_number_parameters     42
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.2763
_refine_ls_wR_factor_gt          0.2533
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.026
_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
Zr1 Zr 0.10161(3) 0.0000 0.0000 0.0263(4) Uani 1 8 d S . .
O1A O 0.0575(5) 0.0575(5) 0.0575(5) 0.029(4) Uiso 0.50(3) 6 d SP A 1
O1B O 0.0421(5) 0.0421(5) 0.0421(5) 0.029(4) Uiso 0.50(3) 6 d SP A 2
O2 O 0.14537(13) 0.07969(15) 0.0000 0.0495(9) Uani 1 2 d S A .
C1 C 0.12860(14) 0.12860(14) 0.0000 0.077(2) Uani 1 4 d SD . .
C2 C 0.17179(14) 0.17168(14) 0.0000 0.077(2) Uani 1 4 d SRD . .
C3 C 0.16510(14) 0.23025(14) 0.0000 0.090(3) Uiso 0.50 2 d SPR . .
C4 C 0.20844(14) 0.26540(14) -0.0128 0.090(3) Uiso 0.25 1 d PR . .
C5 C 0.25841(14) 0.24347(14) -0.0311 0.150(10) Uiso 0.25 1 d PRD . .
C6 C 0.26511(14) 0.18644(14) -0.0351 0.090(3) Uiso 0.25 1 d PR . .
C7 C 0.22178(14) 0.15129(14) -0.0208 0.090(3) Uiso 0.25 1 d PR . .
H1 H 0.1264 0.2471 0.0157 0.108 Uiso 0.25 1 d PR . .
H2 H 0.2034 0.3095 -0.0097 0.108 Uiso 0.25 1 d PR . .
H3 H 0.3038 0.1696 -0.0492 0.108 Uiso 0.25 1 d PR . .
H4 H 0.2268 0.1071 -0.0238 0.108 Uiso 0.25 1 d PR . .
C8 C 0.31044(14) 0.27708(14) -0.0369 0.130(10) Uiso 0.25 1 d PRD . .
C9 C 0.30652(14) 0.33030(14) -0.0153 0.179(8) Uiso 0.25 1 d PR . .
C10 C 0.35001(14) 0.36744(14) -0.0222 0.179(8) Uiso 0.25 1 d PR . .
C11 C 0.39736(14) 0.35131(14) -0.0507 0.143(11) Uiso 0.25 1 d PRD . .
C12 C 0.40129(14) 0.29809(14) -0.0722 0.179(8) Uiso 0.25 1 d PR A .
C13 C 0.35781(14) 0.26094(14) -0.0653 0.179(8) Uiso 0.25 1 d PR . .
H5 H 0.2698 0.3426 0.0067 0.215 Uiso 0.25 1 d PR . .
H6 H 0.3471 0.4087 -0.0056 0.215 Uiso 0.25 1 d PR . .
H7 H 0.4380 0.2857 -0.0942 0.215 Uiso 0.25 1 d PR . .
H8 H 0.3607 0.2197 -0.0820 0.215 Uiso 0.25 1 d PR . .
C14 C 0.4495(6) 0.3856(7) -0.0448(7) 0.120(10) Uiso 0.25 1 d PD A .
C15 C 0.4450(5) 0.4450(5) -0.0505(7) 0.133(8) Uiso 0.50 2 d SPD . .
C16 C 0.3954(8) 0.4702(11) -0.0677(11) 0.124(10) Uiso 0.25 1 d PD . .
C17 C 0.5000 0.3578(11) -0.0411(13) 0.109(11) Uiso 0.25 2 d SPD . .
C18 C 0.5000 0.4717(13) -0.0490(14) 0.20(3) Uiso 0.25 2 d SPD . .
H9 H 0.3602 0.4553 -0.0816 0.242 Uiso 0.25 1 d PR . .
H10 H 0.5000 0.3147 -0.0347 0.242 Uiso 0.25 2 d SPR . .


_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
Zr1 O1B 2.045(3) 26 ?
Zr1 O1B 2.045(3) 29 ?
Zr1 O1B 2.045(3) . ?
Zr1 O1B 2.045(3) 8 ?
Zr1 O2 2.209(3) 33 ?
Zr1 O2 2.209(3) . ?
Zr1 O2 2.209(3) 3 ?
Zr1 O2 2.209(3) 41 ?
Zr1 O1A 2.248(9) 26 ?
Zr1 O1A 2.248(9) 29 ?
Zr1 O1A 2.248(9) . ?
Zr1 O1A 2.248(9) 8 ?
O1A Zr1 2.248(9) 2 ?
O1A Zr1 2.248(9) 8 ?
O1B Zr1 2.045(3) 2 ?
O1B Zr1 2.045(3) 8 ?
O2 C1 1.256(4) . ?
C1 O2 1.256(4) 30 ?
C1 C2 1.4820 . ?
C2 C7 1.4052 . ?
C2 C7 1.4052 29 ?
C2 C7 1.4086 30 ?
C2 C7 1.4086 7 ?
C2 C3 1.4289 30 ?
C2 C3 1.4321 . ?
C3 C6 1.3086 30 ?
C3 C6 1.3086 7 ?
C3 C4 1.3907 29 ?
C3 C4 1.3907 . ?
C4 C5 1.3737 7 ?
C4 C5 1.3983 . ?
C5 C4 1.3737 7 ?
C5 C6 1.3984 . ?
C5 C5 1.5097 29 ?
C5 C8 1.5113 . ?
C6 C4 1.2794 7 ?
C6 C3 1.3086 30 ?
C6 C7 1.3993 . ?
C8 C13 1.3983 . ?
C8 C9 1.3983 . ?
C8 C9 1.5339 7 ?
C9 C10 1.3994 . ?
C9 C8 1.5339 7 ?
C9 C10 1.5646 30 ?
C9 C10 1.6616 29 ?
C10 C10 1.2336 7 ?
C10 C11 1.3983 . ?
C10 C9 1.5646 30 ?
C11 C12 1.3984 . ?
C11 C14 1.523(15) . ?
C11 C11 1.5820 30 ?
C12 C13 1.3993 . ?
C14 C17 1.403(16) . ?
C14 C15 1.453(14) . ?
C15 C16 1.413(15) . ?
C15 C16 1.413(15) 30 ?
C15 C14 1.453(14) 30 ?
C15 C18 1.486(15) . ?
C15 C18 1.486(15) 30 ?
C16 C17 1.33(3) 30 ?
C16 C16 1.45(5) 38_565 ?
C17 C16 1.33(3) 30 ?
C17 C16 1.33(3) 2_655 ?
C17 C14 1.403(16) 27_655 ?
C18 C18 1.38(6) 5_665 ?
C18 C15 1.486(15) 2_655 ?
C3 H1 1.09485 . ?
C4 H2 1.08103 . ?
C6 H3 1.08226 . ?
C7 H4 1.08306 . ?
C9 H5 1.08256 . ?
C10 H6 1.08276 . ?
C12 H7 1.08177 . ?
C13 H8 1.08324 . ?
C16 H9 1.08587 . ?
C17 H10 1.07364 . ?
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
O1B Zr1 O1B 60.0(6) 26 29 ?
O1B Zr1 O1B 90.0(11) 26 . ?
O1B Zr1 O1B 60.0(6) 29 . ?
O1B Zr1 O1B 60.0(6) 26 8 ?
O1B Zr1 O1B 90.0(11) 29 8 ?
O1B Zr1 O1B 60.0(6) . 8 ?
O1B Zr1 O2 84.4(4) 26 33 ?
O1B Zr1 O2 84.4(4) 29 33 ?
O1B Zr1 O2 141.13(11) . 33 ?
O1B Zr1 O2 141.13(11) 8 33 ?
O1B Zr1 O2 141.13(11) 26 . ?
O1B Zr1 O2 84.4(4) 29 . ?
O1B Zr1 O2 84.4(4) . . ?
O1B Zr1 O2 141.13(11) 8 . ?
O2 Zr1 O2 76.61(8) 33 . ?
O1B Zr1 O2 84.4(4) 26 3 ?
O1B Zr1 O2 141.13(11) 29 3 ?
O1B Zr1 O2 141.13(11) . 3 ?
O1B Zr1 O2 84.4(4) 8 3 ?
O2 Zr1 O2 76.61(8) 33 3 ?
O2 Zr1 O2 122.46(19) . 3 ?
O1B Zr1 O2 141.13(11) 26 41 ?
O1B Zr1 O2 141.13(11) 29 41 ?
O1B Zr1 O2 84.4(4) . 41 ?
O1B Zr1 O2 84.4(4) 8 41 ?
O2 Zr1 O2 122.46(19) 33 41 ?
O2 Zr1 O2 76.61(8) . 41 ?
O2 Zr1 O2 76.61(8) 3 41 ?
O1B Zr1 O1A 70.3(5) 29 26 ?
O1B Zr1 O1A 106.5(10) . 26 ?
O1B Zr1 O1A 70.3(5) 8 26 ?
O2 Zr1 O1A 71.6(3) 33 26 ?
O2 Zr1 O1A 140.74(9) . 26 ?
O2 Zr1 O1A 71.6(3) 3 26 ?
O2 Zr1 O1A 140.74(9) 41 26 ?
O1B Zr1 O1A 70.3(5) 26 29 ?
O1B Zr1 O1A 70.3(5) . 29 ?
O1B Zr1 O1A 106.5(10) 8 29 ?
O2 Zr1 O1A 71.6(3) 33 29 ?
O2 Zr1 O1A 71.6(3) . 29 ?
O2 Zr1 O1A 140.74(9) 3 29 ?
O2 Zr1 O1A 140.74(9) 41 29 ?
O1A Zr1 O1A 76.9(4) 26 29 ?
O1B Zr1 O1A 106.5(10) 26 . ?
O1B Zr1 O1A 70.3(5) 29 . ?
O1B Zr1 O1A 16.6(3) . . ?
O1B Zr1 O1A 70.3(5) 8 . ?
O2 Zr1 O1A 140.74(9) 33 . ?
O2 Zr1 O1A 71.6(3) . . ?
O2 Zr1 O1A 140.74(9) 3 . ?
O2 Zr1 O1A 71.6(3) 41 . ?
O1A Zr1 O1A 123.1(9) 26 . ?
O1A Zr1 O1A 76.9(4) 29 . ?
O1B Zr1 O1A 70.3(5) 26 8 ?
O1B Zr1 O1A 106.5(10) 29 8 ?
O1B Zr1 O1A 70.3(5) . 8 ?
O1B Zr1 O1A 16.6(3) 8 8 ?
O2 Zr1 O1A 140.74(9) 33 8 ?
O2 Zr1 O1A 140.74(9) . 8 ?
O2 Zr1 O1A 71.6(3) 3 8 ?
O2 Zr1 O1A 71.6(3) 41 8 ?
O1A Zr1 O1A 76.9(4) 26 8 ?
O1A Zr1 O1A 123.1(9) 29 8 ?
O1A Zr1 O1A 76.9(4) . 8 ?
Zr1 O1A Zr1 101.9(6) 2 . ?
Zr1 O1A Zr1 101.9(6) 2 8 ?
Zr1 O1A Zr1 101.9(6) . 8 ?
Zr1 O1B Zr1 117.2(3) 2 . ?
Zr1 O1B Zr1 117.2(3) 2 8 ?
Zr1 O1B Zr1 117.2(3) . 8 ?
C1 O2 Zr1 132.3(3) . . ?
O2 C1 O2 127.9(5) . 30 ?
O2 C1 C2 116.0(2) . . ?
O2 C1 C2 116.1(2) 30 . ?
C7 C2 C7 118.8 . 30 ?
C7 C2 C7 137.6 29 30 ?
C7 C2 C7 137.6 . 7 ?
C7 C2 C7 118.8 29 7 ?
C7 C2 C3 116.6 30 30 ?
C7 C2 C3 116.6 7 30 ?
C7 C2 C3 116.6 . . ?
C7 C2 C3 116.6 29 . ?
C3 C2 C3 102.9 30 . ?
C7 C2 C1 111.3 . . ?
C7 C2 C1 111.3 29 . ?
C7 C2 C1 111.1 30 . ?
C7 C2 C1 111.1 7 . ?
C3 C2 C1 128.7 30 . ?
C3 C2 C1 128.4 . . ?
C7 C3 C7 104.1 30 7 ?
C7 C3 C6 84.4 30 30 ?
C7 C3 C6 158.3 7 30 ?
C7 C3 C6 158.3 30 7 ?
C7 C3 C6 84.4 7 7 ?
C6 C3 C6 81.3 30 7 ?
C7 C3 C4 140.4 30 29 ?
C7 C3 C4 114.7 7 29 ?
C6 C3 C4 56.5 30 29 ?
C7 C3 C4 114.7 30 . ?
C7 C3 C4 140.4 7 . ?
C6 C3 C4 56.5 7 . ?
C7 C3 C2 74.9 30 . ?
C7 C3 C2 74.9 7 . ?
C6 C3 C2 126.7 30 . ?
C6 C3 C2 126.7 7 . ?
C4 C3 C2 121.6 29 . ?
C4 C3 C2 121.6 . . ?
C4 C4 C6 135.4 29 30 ?
C4 C4 C5 117.1 29 30 ?
C6 C4 C5 106.6 30 30 ?
C6 C4 C6 110.7 30 7 ?
C5 C4 C6 141.1 30 7 ?
C6 C4 C5 170.3 30 7 ?
C5 C4 C5 78.0 30 7 ?
C6 C4 C5 63.5 7 7 ?
C4 C4 C3 77.1 29 . ?
C6 C4 C3 67.8 30 . ?
C5 C4 C3 131.0 30 . ?
C6 C4 C3 58.5 7 . ?
C5 C4 C3 102.7 7 . ?
C4 C4 C5 108.5 29 . ?
C6 C4 C5 112.3 30 . ?
C6 C4 C5 130.5 7 . ?
C5 C4 C5 70.2 7 . ?
C3 C4 C5 119.6 . . ?
C4 C4 C5 51.2 29 29 ?
C6 C4 C5 160.8 30 29 ?
C5 C4 C5 66.9 30 29 ?
C6 C4 C5 74.2 7 29 ?
C3 C4 C5 102.0 . 29 ?
C5 C4 C5 57.3 . 29 ?
C4 C4 C7 96.4 29 30 ?
C6 C4 C7 50.3 30 30 ?
C5 C4 C7 122.3 30 30 ?
C6 C4 C7 76.5 7 30 ?
C5 C4 C7 120.0 7 30 ?
C5 C4 C7 114.9 . 30 ?
C5 C4 C7 116.4 29 30 ?
C4 C4 C7 65.0 29 7 ?
C6 C4 C7 77.9 30 7 ?
C5 C4 C7 136.5 30 7 ?
C6 C4 C7 46.5 7 7 ?
C5 C4 C7 92.9 7 7 ?
C5 C4 C7 123.4 . 7 ?
C5 C4 C7 94.4 29 7 ?
C4 C4 C4 90.0 29 30 ?
C6 C4 C4 119.3 30 30 ?
C6 C4 C4 106.9 7 30 ?
C5 C4 C4 58.3 7 30 ?
C3 C4 C4 95.8 . 30 ?
C7 C4 C4 97.6 30 30 ?
C7 C4 C4 96.9 7 30 ?
C5 C5 C4 137.8 30 30 ?
C5 C5 C4 121.7 30 7 ?
C4 C5 C4 109.8 30 . ?
C4 C5 C4 95.6 7 . ?
C5 C5 C6 141.5 30 . ?
C4 C5 C6 55.0 7 . ?
C4 C5 C6 120.0 . . ?
C5 C5 C5 90.0 30 29 ?
C4 C5 C5 62.9 30 29 ?
C4 C5 C5 71.5 . 29 ?
C6 C5 C5 94.0 . 29 ?
C5 C5 C8 102.1 30 . ?
C4 C5 C8 111.6 30 . ?
C4 C5 C8 107.7 7 . ?
C4 C5 C8 123.4 . . ?
C6 C5 C8 115.6 . . ?
C5 C5 C8 95.4 29 . ?
C5 C5 C5 71.2 30 7 ?
C4 C5 C5 78.8 30 7 ?
C4 C5 C5 55.6 7 7 ?
C4 C5 C5 54.2 . 7 ?
C6 C5 C5 108.5 . 7 ?
C8 C5 C5 99.0 . 7 ?
C5 C5 C8 60.7 30 30 ?
C4 C5 C8 146.0 30 30 ?
C4 C5 C8 128.8 7 30 ?
C4 C5 C8 83.9 . 30 ?
C6 C5 C8 156.1 . 30 ?
C5 C5 C8 94.8 29 30 ?
C5 C5 C8 85.5 7 30 ?
C4 C5 C4 96.4 30 29 ?
C4 C5 C4 78.3 7 29 ?
C6 C5 C4 115.9 . 29 ?
C5 C5 C4 51.2 29 29 ?
C8 C5 C4 119.1 . 29 ?
C8 C5 C4 86.7 30 29 ?
C4 C5 C6 116.2 30 30 ?
C4 C5 C6 109.7 7 30 ?
C6 C5 C6 113.1 . 30 ?
C5 C5 C6 93.1 29 30 ?
C8 C5 C6 129.8 . 30 ?
C5 C5 C6 76.6 7 30 ?
C8 C5 C6 88.6 30 30 ?
C4 C6 C3 79.6 30 30 ?
C4 C6 C3 65.0 7 30 ?
C4 C6 C5 61.5 7 . ?
C3 C6 C5 105.8 30 . ?
C4 C6 C7 105.0 30 . ?
C4 C6 C7 91.9 7 . ?
C5 C6 C7 120.0 . . ?
C3 C6 C6 49.4 30 29 ?
C5 C6 C6 86.0 . 29 ?
C7 C6 C6 75.6 . 29 ?
C4 C6 C5 45.0 30 30 ?
C4 C6 C5 63.5 7 30 ?
C3 C6 C5 99.1 30 30 ?
C7 C6 C5 110.7 . 30 ?
C6 C6 C5 86.9 29 30 ?
C4 C6 C7 79.3 30 29 ?
C4 C6 C7 63.0 7 29 ?
C5 C6 C7 109.1 . 29 ?
C6 C6 C7 45.0 29 29 ?
C5 C6 C7 103.3 30 29 ?
C3 C7 C6 68.5 30 . ?
C7 C7 C6 104.4 29 . ?
C3 C7 C2 79.0 30 . ?
C7 C7 C2 69.0 29 . ?
C6 C7 C2 121.6 . . ?
C3 C7 C4 45.9 30 30 ?
C7 C7 C4 83.6 29 30 ?
C2 C7 C4 101.7 . 30 ?
C7 C7 C6 45.0 29 29 ?
C6 C7 C6 59.4 . 29 ?
C2 C7 C6 93.6 . 29 ?
C7 C7 C4 65.0 29 7 ?
C2 C7 C4 94.0 . 7 ?
C9 C8 C8 80.6 30 30 ?
C9 C8 C13 93.5 30 . ?
C8 C8 C13 141.3 30 . ?
C8 C8 C9 45.4 30 . ?
C13 C8 C9 120.0 . . ?
C9 C8 C5 137.2 30 . ?
C8 C8 C5 77.9 30 . ?
C13 C8 C5 125.7 . . ?
C9 C8 C5 114.0 . . ?
C8 C8 C9 83.8 30 7 ?
C13 C8 C9 106.3 . 7 ?
C5 C8 C9 115.9 . 7 ?
C9 C8 C5 127.2 30 30 ?
C8 C8 C5 60.7 30 30 ?
C13 C8 C5 139.1 . 30 ?
C9 C8 C5 98.7 . 30 ?
C9 C8 C5 111.0 7 30 ?
C9 C8 C8 58.7 30 29 ?
C8 C8 C8 90.0 30 29 ?
C13 C8 C8 119.6 . 29 ?
C9 C8 C8 68.0 . 29 ?
C5 C8 C8 84.6 . 29 ?
C5 C8 C8 85.2 30 29 ?
C8 C8 C9 57.2 30 29 ?
C13 C8 C9 126.1 . 29 ?
C5 C8 C9 106.0 . 29 ?
C5 C8 C9 94.7 30 29 ?
C8 C8 C9 45.6 29 29 ?
C9 C9 C9 90.0 29 30 ?
C9 C9 C8 121.3 29 30 ?
C9 C9 C8 99.4 30 30 ?
C9 C9 C9 47.7 29 7 ?
C8 C9 C9 118.0 30 7 ?
C9 C9 C8 112.0 29 . ?
C9 C9 C8 45.4 30 . ?
C8 C9 C8 54.0 30 . ?
C9 C9 C8 74.5 7 . ?
C9 C9 C10 96.9 29 . ?
C9 C9 C10 85.5 30 . ?
C8 C9 C10 141.4 30 . ?
C9 C9 C10 91.3 7 . ?
C8 C9 C10 120.0 . . ?
C9 C9 C8 96.2 30 7 ?
C8 C9 C8 87.1 30 7 ?
C9 C9 C8 61.5 7 7 ?
C8 C9 C8 92.9 . 7 ?
C10 C9 C8 130.8 . 7 ?
C9 C9 C10 96.1 29 30 ?
C9 C9 C10 63.1 30 30 ?
C8 C9 C10 139.5 30 30 ?
C9 C9 C10 74.8 7 30 ?
C8 C9 C10 100.3 . 30 ?
C8 C9 C10 128.7 7 30 ?
C9 C9 C10 56.7 29 29 ?
C9 C9 C10 86.2 30 29 ?
C8 C9 C10 174.2 30 29 ?
C9 C9 C10 65.3 7 29 ?
C8 C9 C10 131.6 . 29 ?
C8 C9 C10 90.8 7 29 ?
C9 C9 C13 133.2 29 30 ?
C9 C9 C13 135.0 30 30 ?
C8 C9 C13 51.9 30 30 ?
C9 C9 C13 169.8 7 30 ?
C8 C9 C13 97.7 . 30 ?
C10 C9 C13 98.4 . 30 ?
C8 C9 C13 113.2 7 30 ?
C10 C9 C13 113.7 30 30 ?
C10 C9 C13 124.6 29 30 ?
C9 C9 C10 59.6 29 7 ?
C9 C9 C10 66.9 30 7 ?
C8 C9 C10 166.2 30 7 ?
C9 C9 C10 50.9 7 7 ?
C8 C9 C10 112.3 . 7 ?
C8 C9 C10 92.8 7 7 ?
C13 C9 C10 139.3 30 7 ?
C9 C9 C8 45.6 29 29 ?
C9 C9 C8 57.2 30 29 ?
C8 C9 C8 93.4 30 29 ?
C8 C9 C8 66.4 . 29 ?
C10 C9 C8 120.2 . 29 ?
C10 C9 C8 104.1 30 29 ?
C10 C9 C8 88.3 29 29 ?
C13 C9 C8 141.3 30 29 ?
C10 C9 C8 78.0 7 29 ?
C10 C10 C11 119.3 30 30 ?
C10 C10 C10 90.0 30 29 ?
C11 C10 C10 133.6 30 29 ?
C10 C10 C10 61.0 30 7 ?
C11 C10 C10 147.2 30 7 ?
C11 C10 C11 80.6 30 . ?
C10 C10 C11 119.6 29 . ?
C10 C10 C11 93.1 7 . ?
C10 C10 C9 94.5 30 . ?
C11 C10 C9 125.0 30 . ?
C10 C10 C9 83.1 29 . ?
C10 C10 C9 86.2 7 . ?
C11 C10 C9 120.0 . . ?
C10 C10 C9 63.1 30 30 ?
C11 C10 C9 140.2 30 30 ?
C10 C10 C9 83.9 29 30 ?
C10 C10 C9 71.8 7 30 ?
C11 C10 C9 92.3 . 30 ?
C10 C10 C9 93.8 30 29 ?
C11 C10 C9 142.3 30 29 ?
C10 C10 C9 56.7 29 29 ?
C10 C10 C9 63.4 7 29 ?
C11 C10 C9 130.0 . 29 ?
C10 C10 C9 66.9 30 7 ?
C11 C10 C9 162.0 30 7 ?
C10 C10 C9 59.6 29 7 ?
C10 C10 C9 50.8 7 7 ?
C11 C10 C9 103.8 . 7 ?
C10 C10 C11 104.9 30 7 ?
C11 C10 C11 111.2 30 7 ?
C10 C10 C11 46.9 7 7 ?
C11 C10 C11 123.4 . 7 ?
C9 C10 C11 98.4 . 7 ?
C9 C10 C11 105.4 30 7 ?
C9 C10 C11 73.1 29 7 ?
C9 C10 C11 81.3 7 7 ?
C10 C10 C12 139.6 30 30 ?
C10 C10 C12 128.9 29 30 ?
C10 C10 C12 156.8 7 30 ?
C11 C10 C12 110.2 . 30 ?
C9 C10 C12 81.8 . 30 ?
C9 C10 C12 105.6 30 30 ?
C9 C10 C12 99.3 29 30 ?
C9 C10 C12 119.6 7 30 ?
C11 C10 C12 115.5 7 30 ?
C10 C11 C12 106.2 30 . ?
C10 C11 C12 120.0 . . ?
C10 C11 C14 123.7(6) 30 . ?
C10 C11 C14 119.0(6) . . ?
C12 C11 C14 119.0(6) . . ?
C10 C11 C11 60.7 30 30 ?
C12 C11 C11 134.6 . 30 ?
C14 C11 C11 101.6(6) . 30 ?
C12 C11 C10 110.9 . 7 ?
C14 C11 C10 103.8(6) . 7 ?
C11 C11 C10 75.1 30 7 ?
C11 C12 C13 120.0 . . ?
C13 C12 C10 91.4 . 30 ?
C8 C13 C12 120.0 . . ?
C12 C13 C9 87.9 . 30 ?
C16 C14 C17 69(2) 30 . ?
C16 C14 C15 71.3(16) 30 . ?
C17 C14 C15 123.4(16) . . ?
C16 C14 C11 129(3) 30 . ?
C17 C14 C11 118.0(12) . . ?
C15 C14 C11 118.1(13) . . ?
C15 C14 C16 86.0(10) . 2_655 ?
C11 C14 C16 146.4(12) . 2_655 ?
C16 C15 C16 131(3) . 30 ?
C16 C15 C14 121.6(17) 30 30 ?
C16 C15 C14 121.6(17) . . ?
C14 C15 C14 98.2(16) 30 . ?
C16 C15 C18 125.7(16) . . ?
C16 C15 C18 89.4(17) 30 . ?
C14 C15 C18 149.0(12) 30 . ?
C14 C15 C18 111.3(14) . . ?
C16 C15 C18 89.4(17) . 30 ?
C16 C15 C18 125.7(16) 30 30 ?
C14 C15 C18 111.3(14) 30 30 ?
C14 C15 C18 149.0(12) . 30 ?
C14 C16 C17 78(3) 30 30 ?
C14 C16 C15 76.8(18) 30 . ?
C17 C16 C15 132(2) 30 . ?
C14 C16 C16 130(3) 30 38_565 ?
C17 C16 C16 57.1(13) 30 38_565 ?
C15 C16 C16 115.7(13) . 38_565 ?
C14 C16 C18 110(2) 30 30 ?
C17 C16 C18 109(2) 30 30 ?
C15 C16 C18 46.8(10) . 30 ?
C16 C16 C18 69.2(7) 38_565 30 ?
C14 C16 C14 112(3) 30 13_565 ?
C15 C16 C14 115.7(18) . 13_565 ?
C18 C16 C14 72.9(10) 30 13_565 ?
C16 C17 C16 66(3) 30 2_655 ?
C16 C17 C14 97(2) 2_655 . ?
C16 C17 C14 97(2) 30 27_655 ?
C14 C17 C14 122(2) . 27_655 ?
C16 C17 C17 119.0(17) 30 29 ?
C16 C17 C17 119.0(17) 2_655 29 ?
C14 C17 C17 93.7(12) . 29 ?
C14 C17 C17 93.7(12) 27_655 29 ?
C18 C18 C18 90.000(16) 2_655 30 ?
C18 C18 C18 45.000(9) 2_655 5_665 ?
C18 C18 C18 45.000(5) 30 5_665 ?
C18 C18 C15 160.9(10) 2_655 . ?
C18 C18 C15 70.9(10) 30 . ?
C18 C18 C15 115.9(10) 5_665 . ?
C18 C18 C15 70.9(10) 2_655 2_655 ?
C18 C18 C15 160.9(10) 30 2_655 ?
C18 C18 C15 115.9(10) 5_665 2_655 ?
C15 C18 C15 128(2) . 2_655 ?
C18 C18 C16 153.3(9) 2_655 30 ?
C18 C18 C16 113.0(7) 30 30 ?
C18 C18 C16 155.2(9) 5_665 30 ?
C15 C18 C16 85.3(15) 2_655 30 ?
C18 C18 C16 113.0(7) 2_655 2_655 ?
C18 C18 C16 153.3(9) 30 2_655 ?
C18 C18 C16 155.2(9) 5_665 2_655 ?
C15 C18 C16 85.3(15) . 2_655 ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.085

# 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 -0.017 -0.012 0.432 9008 1057 ' '
_platon_squeeze_details          
;                                                                 
;
