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


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr Brendan F Abrahams'
_publ_contact_author_email       bfa@unimelb.edu.au

_publ_section_title              
;
A highly symmetric diamond-like
assembly of cyclocatechylene-based tetrahedral cages

;
loop_
_publ_author_name
B.Abrahams
N.FitzGerald
B.Boughton
J.Holmes
R.Robson

# Attachment '- cuctcsqsadrev.cif'

data_cuctcsqsadrev
_database_code_depnum_ccdc_archive 'CCDC 803735'
#TrackingRef '- cuctcsqsadrev.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C180 H438 Cu6 I2 N6 Na8 O102'
_chemical_formula_weight         5138.32

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Fd-3m

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   36.6111(5)
_cell_length_b                   36.6111(5)
_cell_length_c                   36.6111(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     49072.5(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3212
_cell_measurement_theta_min      4.00
_cell_measurement_theta_max      73.2

_exptl_crystal_description       'partial cube'
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             21952
_exptl_absorpt_coefficient_mu    3.454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76278
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XCalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0711
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10947
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0177
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         67.90
_reflns_number_total             2121
_reflns_number_gt                1339
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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         2121
_refine_ls_number_parameters     79
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.1279
_refine_ls_wR_factor_ref         0.4008
_refine_ls_wR_factor_gt          0.3693
_refine_ls_goodness_of_fit_ref   1.530
_refine_ls_restrained_S_all      1.530
_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
C4 C 0.2140(3) 0.47549(16) 0.97549(16) 0.087(2) Uani 1 2 d S . .
H5A H 0.2393 0.4689 0.9689 0.09(2) Uiso 1 2 calc SR . .
H5B H 0.1974 0.4604 0.9604 0.054(16) Uiso 1 2 calc SR . .
I1 I 0.2453(2) 0.2453(2) 0.0047(2) 0.141(4) Uani 0.50 6 d SP . .
O2 O 0.0785(7) 0.4929(6) 1.0390(6) 0.136(7) Uiso 0.33 1 d P . .
Na1 Na 0.1010(5) 0.5073(6) 1.0498(5) 0.198(7) Uani 0.33 1 d P . .
O3 O 0.0425(4) 0.4787(3) 0.9787(3) 0.110(4) Uiso 0.50 2 d SP . .
O5 O 0.1068(5) 0.4145(5) 0.9569(5) 0.160(5) Uiso 0.50 1 d P . .
O4 O 0.0769(6) 0.4236(6) 1.0283(5) 0.186(7) Uiso 0.50 1 d P . .
C5 C 0.1910(4) 0.5590(4) 1.0590(4) 0.123(6) Uiso 1 6 d S . .
Cu1 Cu 0.1250 0.44674(5) 1.1250 0.0793(7) Uani 1 4 d S . .
O1 O 0.12630(10) 0.44747(10) 1.07259(12) 0.0822(12) Uani 1 1 d . . .
C1 C 0.16126(18) 0.45263(16) 1.06073(18) 0.0861(17) Uani 1 1 d . . .
C3 C 0.20770(18) 0.46633(17) 1.01560(17) 0.0851(16) Uani 1 1 d . . .
C2 C 0.17122(19) 0.45886(16) 1.02533(17) 0.0866(17) Uani 1 1 d . . .
H2 H 0.1531 0.4581 1.0068 0.076(16) Uiso 1 1 calc R . .

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
C4 0.096(6) 0.083(3) 0.083(3) -0.020(4) 0.008(3) 0.008(3)
I1 0.141(4) 0.141(4) 0.141(4) -0.034(4) -0.034(4) 0.034(4)
Na1 0.155(12) 0.232(17) 0.208(16) 0.114(13) -0.011(11) -0.010(11)
Cu1 0.0811(8) 0.0757(11) 0.0811(8) 0.000 -0.0087(7) 0.000
O1 0.080(2) 0.078(2) 0.089(3) -0.0077(19) -0.0054(18) -0.0037(18)
C1 0.092(4) 0.076(3) 0.091(4) -0.014(3) -0.012(3) 0.010(3)
C3 0.096(4) 0.077(3) 0.082(3) -0.021(3) 0.008(3) 0.015(3)
C2 0.103(4) 0.075(3) 0.081(4) -0.018(3) -0.008(3) 0.007(3)

_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
C4 C3 1.523(8) 139_545 ?
C4 C3 1.523(8) . ?
C4 H5A 0.9900 . ?
C4 H5B 0.9900 . ?
I1 I1 0.59(3) 169 ?
O2 Na1 2.52(2) 139_545 ?
O2 Na1 2.56(3) 120_456 ?
O2 O1 2.71(2) . ?
Na1 Na1 2.20(3) 139_545 ?
Na1 O1 2.519(17) . ?
Na1 O2 2.52(2) 139_545 ?
Na1 O2 2.56(3) 120_456 ?
Na1 Na1 2.65(4) 120_456 ?
Na1 C1 3.004(18) . ?
Na1 Na1 4.21(3) 29_455 ?
Na1 Na1 4.21(3) 81_446 ?
O5 O4 1.28(2) 86_557 ?
O4 O5 1.28(2) 86_557 ?
C5 C3 3.80(2) . ?
Cu1 O1 1.919(4) 120_456 ?
Cu1 O1 1.919(4) . ?
Cu1 O1 1.919(4) 27_546 ?
Cu1 O1 1.919(4) 190_657 ?
O1 C1 1.365(8) . ?
C1 C2 1.366(9) . ?
C1 C1 1.450(12) 190_657 ?
C3 C3 1.383(13) 190_657 ?
C3 C2 1.409(9) . ?
C2 H2 0.9500 . ?

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
C3 C4 C3 113.7(6) 139_545 . ?
C3 C4 H5A 108.8 139_545 . ?
C3 C4 H5A 108.8 . . ?
C3 C4 H5B 108.8 139_545 . ?
C3 C4 H5B 108.8 . . ?
H5A C4 H5B 107.7 . . ?
Na1 O2 Na1 60.4(15) . 139_545 ?
Na1 O2 Na1 84(2) . 120_456 ?
Na1 O2 Na1 112.0(13) 139_545 120_456 ?
Na1 O2 O1 68.3(16) . . ?
Na1 O2 O1 120.3(9) 139_545 . ?
Na1 O2 O1 89.3(8) 120_456 . ?
O2 Na1 Na1 95.0(15) . 139_545 ?
O2 Na1 O1 88.8(18) . . ?
Na1 Na1 O1 148.1(4) 139_545 . ?
O2 Na1 O2 70.4(18) . 139_545 ?
O1 Na1 O2 142.6(12) . 139_545 ?
O2 Na1 O2 50.0(17) . 120_456 ?
O1 Na1 O2 90.7(8) . 120_456 ?
O2 Na1 O2 98.2(11) 139_545 120_456 ?
C3 C5 C2 20.89(16) . . ?
C3 C5 C1 35.8(2) . . ?
C2 C5 C1 19.64(15) . . ?
C3 C5 C5 65.8(2) . 120 ?
C2 C5 C5 84.7(3) . 120 ?
C1 C5 C5 101.6(3) . 120 ?
O1 Cu1 O1 92.8(2) 120_456 . ?
O1 Cu1 O1 87.1(2) 120_456 27_546 ?
O1 Cu1 O1 178.4(2) . 27_546 ?
O1 Cu1 O1 178.4(2) 120_456 190_657 ?
O1 Cu1 O1 87.1(2) . 190_657 ?
O1 Cu1 O1 92.8(2) 27_546 190_657 ?
O1 Cu1 Cu1 89.20(12) 120_456 50_464 ?
O1 Cu1 Cu1 89.20(12) . 50_464 ?
O1 Cu1 Cu1 89.20(12) 27_546 50_464 ?
O1 Cu1 Cu1 89.20(12) 190_657 50_464 ?
O1 Cu1 Cu1 90.44(12) 120_456 139_554 ?
O1 Cu1 Cu1 44.22(12) . 139_554 ?
O1 Cu1 Cu1 134.19(12) 27_546 139_554 ?
O1 Cu1 Cu1 88.43(12) 190_657 139_554 ?
Cu1 Cu1 Cu1 45.0 50_464 139_554 ?
C1 O1 Cu1 110.1(4) . . ?
C1 O1 Na1 96.8(5) . . ?
Cu1 O1 Na1 109.6(5) . . ?
C1 O1 O2 112.1(6) . . ?
Cu1 O1 O2 116.5(5) . . ?
O1 C1 C2 125.1(6) . . ?
O1 C1 C1 116.0(3) . 190_657 ?
C2 C1 C1 118.8(4) . 190_657 ?
O1 C1 Na1 56.4(4) . . ?
C2 C1 Na1 87.6(5) . . ?
C1 C1 Na1 127.9(5) 190_657 . ?
C3 C3 C2 119.4(4) 190_657 . ?
C3 C3 C4 125.1(5) 190_657 . ?
C2 C3 C4 115.4(6) . . ?
C3 C3 C5 79.51(12) 190_657 . ?
C2 C3 C5 85.1(4) . . ?
C4 C3 C5 103.4(4) . . ?
C1 C2 C3 121.7(6) . . ?
C1 C2 C5 84.7(4) . . ?
C3 C2 C5 74.0(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C5 C2 H2 112.2 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        67.90
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.134
# 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 0.086 0.011 0.014 23046 3966 ' '
2 0.625 0.125 0.125 106 10 ' '
3 0.125 0.125 0.625 106 10 ' '
4 0.375 0.375 0.375 106 10 ' '
5 0.875 0.375 0.875 106 10 ' '
6 0.125 0.625 0.125 106 10 ' '
7 0.625 0.625 0.625 106 10 ' '
8 0.875 0.875 0.375 106 10 ' '
9 0.375 0.875 0.875 106 10 ' '
_platon_squeeze_details          
;
;