# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_fm3m_a
_database_code_depnum_ccdc_archive 'CCDC 1064133'
_audit_update_record             
;
2015-05-10 deposited with the CCDC.
2015-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C180 H48 O32 Zr6'
_chemical_formula_weight         3269.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0009 0.0008 '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 0.0045 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.2136 2.3139 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   fm-3m

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

_cell_length_a                   45.887(8)
_cell_length_b                   45.887(8)
_cell_length_c                   45.887(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     96622(28)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6496
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.51800
_diffrn_radiation_type           ?
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            159296
_diffrn_reflns_av_R_equivalents  0.1444
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         0.65
_diffrn_reflns_theta_max         15.75
_reflns_number_total             2870
_reflns_number_gt                2743
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0845P)²+97.2638P] 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     SHELXL
_refine_ls_extinction_coef       0.000081(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2870
_refine_ls_number_parameters     71
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1472
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.068
_refine_ls_shift/su_mean         0.009

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
Zr01 Zr 0.5000 0.5000 0.553729(4) 0.03854(7) Uani 1 8 d SU . .
O1 O 0.47361(3) 0.47361(3) 0.52639(3) 0.0782(5) Uani 1 6 d SU . .
O2 O 0.54150(3) 0.5000 0.57814(3) 0.0916(4) Uani 1 2 d SU . .
C6 C 0.56846(4) 0.5000 0.56846(4) 0.1110(10) Uani 1 4 d SU . .
C1 C 0.59171(5) 0.5000 0.59171(5) 0.190(2) Uani 1 4 d SU . .
C2 C 0.62169(6) 0.5000 0.58104(10) 0.278(2) Uani 1 2 d SU . .
H2 H 0.6268 0.5000 0.5614 0.333 Uiso 1 2 calc SR . .
C3 C 0.64193(8) 0.5000 0.60424(10) 0.330(3) Uani 1 2 d SU . .
H3 H 0.6617 0.5000 0.5996 0.396 Uiso 1 2 calc SR . .
C8 C 0.65591(9) 0.5000 0.65591(9) 0.384(4) Uani 1 4 d SU . .
C7 C 0.63414(9) 0.5000 0.63414(9) 0.348(4) Uani 1 4 d SU . .
C10 C 0.69544(11) 0.5000 0.69544(11) 0.505(4) Uani 1 4 d SU . .
C11 C 0.72471(14) 0.5000 0.68805(14) 0.545(4) Uani 1 2 d SU . .
C13 C 0.74108(8) 0.5000 0.74108(8) 0.566(4) Uani 1 4 d SU . .
C12 C 0.74140(14) 0.5189(3) 0.71813(16) 0.557(4) Uani 0.50 1 d PU . .
C9 C 0.6793(2) 0.5000 0.6680(2) 0.439(4) Uani 0.50 2 d SPU . .


_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
Zr01 O1 2.1229(8) . ?
Zr01 O1 2.1229(8) 99_565 ?
Zr01 O1 2.1229(8) 2_665 ?
Zr01 O1 2.1229(8) 100_655 ?
Zr01 O2 2.2094(13) 110 ?
Zr01 O2 2.2094(13) . ?
Zr01 O2 2.2094(13) 2_665 ?
Zr01 O2 2.2094(13) 109_665 ?
Zr01 Zr01 3.4867(6) 9 ?
Zr01 Zr01 3.4867(6) 5 ?
Zr01 Zr01 3.4867(6) 105_666 ?
Zr01 Zr01 3.4867(6) 101_666 ?
O1 Zr01 2.1229(9) 105_666 ?
O1 Zr01 2.1229(8) 101_666 ?
O2 C6 1.3146(16) . ?
C6 O2 1.3146(16) 22_565 ?
C6 C1 1.509(4) . ?
C1 C2 1.460(3) 22_565 ?
C1 C2 1.460(3) . ?
C2 C3 1.413(5) . ?
C3 C7 1.418(5) . ?
C8 C9 1.207(10) 22_565 ?
C8 C9 1.207(10) . ?
C8 C7 1.413(8) . ?
C7 C3 1.418(5) 22_565 ?
C10 C11 1.385(7) . ?
C10 C11 1.385(7) 22_565 ?
C10 C9 1.462(11) . ?
C10 C9 1.462(11) 22_565 ?
C11 C12 1.802(10) . ?
C11 C12 1.802(10) 99_565 ?
C13 C13 1.157(11) 145_666 ?
C13 C12 1.365(10) 99_565 ?
C13 C12 1.365(10) . ?
C13 C12 1.364(10) 120 ?
C13 C12 1.364(10) 22_565 ?
C12 C12 1.510(15) 120 ?
C12 C12 1.74(3) 99_565 ?
C9 C9 0.73(2) 22_565 ?

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
O1 Zr01 O1 69.56(6) . 99_565 ?
O1 Zr01 O1 107.56(12) . 2_665 ?
O1 Zr01 O1 69.56(6) 99_565 2_665 ?
O1 Zr01 O1 69.56(6) . 100_655 ?
O1 Zr01 O1 107.56(12) 99_565 100_655 ?
O1 Zr01 O1 69.56(6) 2_665 100_655 ?
O1 Zr01 O2 142.308(13) . 110 ?
O1 Zr01 O2 78.93(5) 99_565 110 ?
O1 Zr01 O2 78.93(5) 2_665 110 ?
O1 Zr01 O2 142.308(13) 100_655 110 ?
O1 Zr01 O2 142.308(13) . . ?
O1 Zr01 O2 142.308(13) 99_565 . ?
O1 Zr01 O2 78.93(5) 2_665 . ?
O1 Zr01 O2 78.93(5) 100_655 . ?
O2 Zr01 O2 75.10(3) 110 . ?
O1 Zr01 O2 78.93(5) . 2_665 ?
O1 Zr01 O2 78.93(5) 99_565 2_665 ?
O1 Zr01 O2 142.308(13) 2_665 2_665 ?
O1 Zr01 O2 142.307(13) 100_655 2_665 ?
O2 Zr01 O2 75.10(3) 110 2_665 ?
O2 Zr01 O2 119.06(7) . 2_665 ?
O1 Zr01 O2 78.93(5) . 109_665 ?
O1 Zr01 O2 142.308(13) 99_565 109_665 ?
O1 Zr01 O2 142.308(13) 2_665 109_665 ?
O1 Zr01 O2 78.93(5) 100_655 109_665 ?
O2 Zr01 O2 119.06(7) 110 109_665 ?
O2 Zr01 O2 75.10(3) . 109_665 ?
O2 Zr01 O2 75.10(3) 2_665 109_665 ?
O1 Zr01 Zr01 89.17(5) . 9 ?
O1 Zr01 Zr01 34.79(3) 99_565 9 ?
O1 Zr01 Zr01 34.79(3) 2_665 9 ?
O1 Zr01 Zr01 89.17(5) 100_655 9 ?
O2 Zr01 Zr01 75.47(3) 110 9 ?
O2 Zr01 Zr01 111.01(2) . 9 ?
O2 Zr01 Zr01 111.01(2) 2_665 9 ?
O2 Zr01 Zr01 165.47(3) 109_665 9 ?
O1 Zr01 Zr01 89.17(5) . 5 ?
O1 Zr01 Zr01 89.17(5) 99_565 5 ?
O1 Zr01 Zr01 34.79(3) 2_665 5 ?
O1 Zr01 Zr01 34.79(3) 100_655 5 ?
O2 Zr01 Zr01 111.01(2) 110 5 ?
O2 Zr01 Zr01 75.47(3) . 5 ?
O2 Zr01 Zr01 165.47(3) 2_665 5 ?
O2 Zr01 Zr01 111.01(2) 109_665 5 ?
Zr01 Zr01 Zr01 60.0 9 5 ?
O1 Zr01 Zr01 34.79(3) . 105_666 ?
O1 Zr01 Zr01 89.17(5) 99_565 105_666 ?
O1 Zr01 Zr01 89.17(5) 2_665 105_666 ?
O1 Zr01 Zr01 34.79(3) 100_655 105_666 ?
O2 Zr01 Zr01 165.47(3) 110 105_666 ?
O2 Zr01 Zr01 111.01(2) . 105_666 ?
O2 Zr01 Zr01 111.01(2) 2_665 105_666 ?
O2 Zr01 Zr01 75.47(3) 109_665 105_666 ?
Zr01 Zr01 Zr01 90.0 9 105_666 ?
Zr01 Zr01 Zr01 60.0 5 105_666 ?
O1 Zr01 Zr01 34.79(3) . 101_666 ?
O1 Zr01 Zr01 34.79(3) 99_565 101_666 ?
O1 Zr01 Zr01 89.17(5) 2_665 101_666 ?
O1 Zr01 Zr01 89.17(5) 100_655 101_666 ?
O2 Zr01 Zr01 111.01(2) 110 101_666 ?
O2 Zr01 Zr01 165.47(3) . 101_666 ?
O2 Zr01 Zr01 75.47(3) 2_665 101_666 ?
O2 Zr01 Zr01 111.01(2) 109_665 101_666 ?
Zr01 Zr01 Zr01 60.0 9 101_666 ?
Zr01 Zr01 Zr01 90.0 5 101_666 ?
Zr01 Zr01 Zr01 60.0 105_666 101_666 ?
Zr01 O1 Zr01 110.41(6) . 105_666 ?
Zr01 O1 Zr01 110.41(6) . 101_666 ?
Zr01 O1 Zr01 110.41(6) 105_666 101_666 ?
C6 O2 Zr01 129.78(12) . . ?
O2 C6 O2 129.5(2) 22_565 . ?
O2 C6 C1 115.25(11) 22_565 . ?
O2 C6 C1 115.25(11) . . ?
C2 C1 C2 129.2(4) 22_565 . ?
C2 C1 C6 115.4(2) 22_565 . ?
C2 C1 C6 115.4(2) . . ?
C3 C2 C1 111.5(4) . . ?
C2 C3 C7 124.3(4) . . ?
C9 C8 C9 35.4(11) 22_565 . ?
C9 C8 C7 162.3(5) 22_565 . ?
C9 C8 C7 162.3(5) . . ?
C8 C7 C3 120.4(3) . . ?
C8 C7 C3 120.4(3) . 22_565 ?
C3 C7 C3 119.2(5) . 22_565 ?
C11 C10 C11 118.3(8) . 22_565 ?
C11 C10 C9 106.3(5) . . ?
C11 C10 C9 135.3(6) 22_565 . ?
C11 C10 C9 135.3(6) . 22_565 ?
C11 C10 C9 106.3(5) 22_565 22_565 ?
C9 C10 C9 29.0(9) . 22_565 ?
C10 C11 C12 103.0(5) . . ?
C10 C11 C12 103.0(5) . 99_565 ?
C12 C11 C12 57.6(8) . 99_565 ?
C13 C13 C12 122.6(4) 145_666 99_565 ?
C13 C13 C12 122.6(4) 145_666 . ?
C12 C13 C12 79.0(10) 99_565 . ?
C13 C13 C12 122.6(4) 145_666 120 ?
C12 C13 C12 114.9(8) 99_565 120 ?
C12 C13 C12 67.2(7) . 120 ?
C13 C13 C12 122.6(4) 145_666 22_565 ?
C12 C13 C12 67.2(7) 99_565 22_565 ?
C12 C13 C12 114.9(8) . 22_565 ?
C12 C13 C12 79.0(10) 120 22_565 ?
C13 C12 C12 56.4(4) . 120 ?
C13 C12 C12 50.5(5) . 99_565 ?
C12 C12 C12 90.000(1) 120 99_565 ?
C13 C12 C11 106.3(7) . . ?
C12 C12 C11 104.0(3) 120 . ?
C12 C12 C11 61.2(4) 99_565 . ?
C9 C9 C8 72.3(5) 22_565 . ?
C9 C9 C10 75.5(4) 22_565 . ?
C8 C9 C10 147.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        15.75
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.043
