# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_cc020sr
_audit_block_doi                 10.5517/cc11lx2m
_database_code_depnum_ccdc_archive 'CCDC 971480'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C4CC00700J 2014
_audit_update_record             
;
2013-11-12 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H18 I6 O13 Zn4'
_chemical_formula_weight         1753.44

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   R-3

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

_cell_length_a                   24.4801(10)
_cell_length_b                   24.4801(10)
_cell_length_c                   29.1304(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     15118.3(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6583
_cell_measurement_theta_min      2.6310
_cell_measurement_theta_max      27.9936

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4872
_exptl_absorpt_coefficient_mu    2.807
_exptl_absorpt_correction_T_min  0.82544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -72.00   38.00   1.0000   94.4100
omega____ theta____ kappa____ phi______ frames
    -      -17.0078    0.0000 -180.0000 110

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   51.00   1.0000   94.4100
omega____ theta____ kappa____ phi______ frames
    -       16.2265   77.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  3 omega  -56.00   44.00   1.0000   94.4100
omega____ theta____ kappa____ phi______ frames
    -       16.2265  -37.0000  -60.0000 100

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25127
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0543
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.99
_reflns_number_total             6503
_reflns_number_gt                4075
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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)+(0.1493P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6503
_refine_ls_number_parameters     216
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2417
_refine_ls_wR_factor_gt          0.2237
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.04250(3) 0.08500(3) 0.34189(2) 0.0380(2) Uani 1 1 d . . .
Zn2 Zn 0.0000 0.0000 0.25214(5) 0.0508(4) Uani 1 3 d S . .
O1 O 0.0000 0.0000 0.3178(2) 0.0261(12) Uani 1 3 d S . .
O3 O 0.0729(2) 0.1464(2) 0.2907(2) 0.0708(14) Uani 1 1 d . . .
O2 O 0.0422(3) 0.0845(3) 0.2270(2) 0.0863(18) Uani 1 1 d . . .
I1 I 0.19841(4) 0.39682(3) 0.24911(3) 0.0940(4) Uani 0.746(3) 1 d P A 1
I4 I 0.04246(8) 0.34205(8) 0.13328(7) 0.1361(9) Uani 0.499(2) 1 d P A 1
O4 O 0.3204(3) 0.5478(2) 0.0408(2) 0.0842(18) Uani 1 1 d . . .
O5 O 0.2273(2) 0.5478(2) 0.0406(2) 0.0830(18) Uani 1 1 d . . .
C14 C 0.2616(4) 0.5239(4) 0.0494(3) 0.078(2) Uani 1 1 d . . .
C1 C 0.0684(4) 0.1364(4) 0.2479(3) 0.072(2) Uani 1 1 d . . .
I3 I 0.29969(9) 0.34199(8) 0.13319(8) 0.1371(9) Uani 0.501(2) 1 d P A 2
I2 I 0.1113(6) 0.2224(4) 0.0706(2) 0.399(8) Uani 0.254(3) 1 d P A 2
C6B C 0.1549(4) 0.3092(4) 0.2130(4) 0.103(4) Uani 0.254(3) 1 d PD A 2
H6B H 0.1759 0.3499 0.2266 0.124 Uiso 0.254(3) 1 calc PR A 2
C9B C 0.1446(5) 0.3860(4) 0.1196(4) 0.107(4) Uani 0.501(2) 1 d P A 2
H9B H 0.1010 0.3665 0.1268 0.128 Uiso 0.501(2) 1 calc PR A 2
C13B C 0.2418(5) 0.3865(5) 0.1202(4) 0.113(4) Uani 0.501(2) 1 d P A 2
H13 H 0.2663 0.3675 0.1279 0.136 Uiso 0.499(2) 1 calc PR A 1
C4B C 0.1241(6) 0.2468(5) 0.1478(4) 0.125(4) Uani 0.254(3) 1 d PD A 2
H4 H 0.1232 0.2441 0.1153 0.150 Uiso 0.746(3) 1 calc PR A 1
C2 C 0.0974(4) 0.1954(4) 0.2200(3) 0.085(3) Uani 1 1 d . A .
C3 C 0.0951(6) 0.1887(4) 0.1715(4) 0.116(4) Uani 1 1 d D . .
H3 H 0.0758 0.1490 0.1565 0.139 Uiso 1 1 calc R A 1
C4 C 0.1241(6) 0.2468(5) 0.1478(4) 0.125(4) Uani 0.746(3) 1 d P A 1
C5 C 0.1533(5) 0.3065(4) 0.1656(3) 0.093(3) Uani 1 1 d D . .
C6 C 0.1549(4) 0.3092(4) 0.2130(4) 0.103(4) Uani 0.746(3) 1 d P A 1
C7 C 0.1279(4) 0.2566(3) 0.2431(4) 0.087(3) Uani 1 1 d D . .
H7 H 0.1294 0.2608 0.2756 0.105 Uiso 1 1 calc R A 1
C8 C 0.1803(6) 0.3593(5) 0.1381(4) 0.108(3) Uani 1 1 d . A .
C9 C 0.1446(5) 0.3860(4) 0.1196(4) 0.107(4) Uani 0.499(2) 1 d P A 1
C10 C 0.1703(5) 0.4379(4) 0.0922(4) 0.112(4) Uani 1 1 d . . .
H10 H 0.1452 0.4552 0.0821 0.135 Uiso 1 1 calc R A 1
C11 C 0.2330(4) 0.4657(4) 0.0791(3) 0.076(2) Uani 1 1 d . A .
C12 C 0.2684(4) 0.4383(4) 0.0924(4) 0.104(3) Uani 1 1 d . . .
H12 H 0.3108 0.4556 0.0822 0.124 Uiso 1 1 calc R A 1
C13 C 0.2418(5) 0.3865(5) 0.1202(4) 0.113(4) Uani 0.499(2) 1 d P A 1


_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 O5 1.916(4) 6_455 ?
Zn1 O4 1.918(5) 5 ?
Zn1 O1 1.934(2) . ?
Zn1 O3 1.979(5) . ?
Zn1 Zn1 3.1211(10) 2 ?
Zn1 Zn1 3.1212(10) 3 ?
Zn2 O1 1.911(6) . ?
Zn2 O2 1.936(5) . ?
Zn2 O2 1.936(5) 2 ?
Zn2 O2 1.936(5) 3 ?
O1 Zn1 1.934(2) 2 ?
O1 Zn1 1.934(2) 3 ?
O3 C1 1.265(10) . ?
O2 C1 1.257(10) . ?
O4 C14 1.278(10) . ?
O4 Zn1 1.918(5) 9_554 ?
O5 C14 1.267(10) . ?
O5 Zn1 1.916(4) 8_554 ?
C14 C11 1.507(10) . ?
C1 C2 1.491(10) . ?
I3 C13B 2.209(11) . ?
I2 C4B 2.310(14) . ?
C6B C5 1.383(11) . ?
C6B C7 1.420(10) . ?
C6B H6B 0.9500 . ?
C9B C10 1.359(12) . ?
C9B C8 1.431(15) . ?
C9B H9B 0.9500 . ?
C13B C12 1.366(12) . ?
C13B C8 1.409(15) . ?
C13B H13 0.9500 . ?
C4B C5 1.367(12) . ?
C4B C3 1.412(10) . ?
C4B H4 0.9500 . ?
C2 C3 1.420(14) . ?
C2 C7 1.461(13) . ?
C3 H3 0.9500 . ?
C5 C8 1.377(12) . ?
C7 H7 0.9500 . ?
C10 C11 1.386(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(12) . ?
C12 H12 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
O5 Zn1 O4 114.6(3) 6_455 5 ?
O5 Zn1 O1 113.20(18) 6_455 . ?
O4 Zn1 O1 113.14(19) 5 . ?
O5 Zn1 O3 102.2(2) 6_455 . ?
O4 Zn1 O3 102.7(2) 5 . ?
O1 Zn1 O3 109.8(2) . . ?
O5 Zn1 Zn1 77.34(17) 6_455 2 ?
O4 Zn1 Zn1 128.36(15) 5 2 ?
O1 Zn1 Zn1 36.21(9) . 2 ?
O3 Zn1 Zn1 124.59(17) . 2 ?
O5 Zn1 Zn1 128.49(15) 6_455 3 ?
O4 Zn1 Zn1 77.27(17) 5 3 ?
O1 Zn1 Zn1 36.22(9) . 3 ?
O3 Zn1 Zn1 124.87(17) . 3 ?
Zn1 Zn1 Zn1 60.0 2 3 ?
O1 Zn2 O2 112.21(19) . . ?
O1 Zn2 O2 112.21(19) . 2 ?
O2 Zn2 O2 106.6(2) . 2 ?
O1 Zn2 O2 112.21(19) . 3 ?
O2 Zn2 O2 106.6(2) . 3 ?
O2 Zn2 O2 106.6(2) 2 3 ?
Zn2 O1 Zn1 111.31(16) . . ?
Zn2 O1 Zn1 111.31(16) . 2 ?
Zn1 O1 Zn1 107.57(17) . 2 ?
Zn2 O1 Zn1 111.31(16) . 3 ?
Zn1 O1 Zn1 107.57(17) . 3 ?
Zn1 O1 Zn1 107.57(17) 2 3 ?
C1 O3 Zn1 129.2(5) . . ?
C1 O2 Zn2 128.8(5) . . ?
C14 O4 Zn1 129.0(5) . 9_554 ?
C14 O5 Zn1 129.2(5) . 8_554 ?
O5 C14 O4 127.1(6) . . ?
O5 C14 C11 116.7(8) . . ?
O4 C14 C11 115.5(8) . . ?
O2 C1 O3 128.6(7) . . ?
O2 C1 C2 118.0(8) . . ?
O3 C1 C2 113.4(8) . . ?
C5 C6B C7 125.8(9) . . ?
C5 C6B H6B 117.1 . . ?
C7 C6B H6B 117.1 . . ?
C10 C9B C8 123.1(9) . . ?
C10 C9B H9B 118.4 . . ?
C8 C9B H9B 118.4 . . ?
C12 C13B C8 124.0(10) . . ?
C12 C13B I3 115.8(8) . . ?
C8 C13B I3 120.2(7) . . ?
C12 C13B H13 118.0 . . ?
C8 C13B H13 118.0 . . ?
I3 C13B H13 3.8 . . ?
C5 C4B C3 128.5(10) . . ?
C5 C4B I2 125.2(7) . . ?
C3 C4B I2 106.3(8) . . ?
C5 C4B H4 115.8 . . ?
C3 C4B H4 115.8 . . ?
I2 C4B H4 9.5 . . ?
C3 C2 C7 123.1(7) . . ?
C3 C2 C1 117.3(8) . . ?
C7 C2 C1 119.6(8) . . ?
C4B C3 C2 113.6(9) . . ?
C4B C3 H3 123.2 . . ?
C2 C3 H3 123.2 . . ?
C4B C5 C8 122.3(9) . . ?
C4B C5 C6B 114.6(8) . . ?
C8 C5 C6B 123.1(9) . . ?
C6B C7 C2 114.4(9) . . ?
C6B C7 H7 122.8 . . ?
C2 C7 H7 122.8 . . ?
C5 C8 C13B 123.8(10) . . ?
C5 C8 C9B 122.2(11) . . ?
C13B C8 C9B 113.4(8) . . ?
C9B C10 C11 120.1(9) . . ?
C9B C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.5(7) . . ?
C10 C11 C14 120.0(8) . . ?
C12 C11 C14 120.5(8) . . ?
C13B C12 C11 119.4(9) . . ?
C13B C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn2 O1 Zn1 -0.1(2) . . . . ?
O2 Zn2 O1 Zn1 -120.1(2) 2 . . . ?
O2 Zn2 O1 Zn1 119.9(2) 3 . . . ?
O2 Zn2 O1 Zn1 119.9(2) . . . 2 ?
O2 Zn2 O1 Zn1 -0.1(2) 2 . . 2 ?
O2 Zn2 O1 Zn1 -120.1(2) 3 . . 2 ?
O2 Zn2 O1 Zn1 -120.1(2) . . . 3 ?
O2 Zn2 O1 Zn1 119.9(2) 2 . . 3 ?
O2 Zn2 O1 Zn1 -0.1(2) 3 . . 3 ?
O5 Zn1 O1 Zn2 113.7(2) 6_455 . . . ?
O4 Zn1 O1 Zn2 -113.8(2) 5 . . . ?
O3 Zn1 O1 Zn2 0.24(17) . . . . ?
Zn1 Zn1 O1 Zn2 122.19(19) 2 . . . ?
Zn1 Zn1 O1 Zn2 -122.19(19) 3 . . . ?
O5 Zn1 O1 Zn1 -8.5(3) 6_455 . . 2 ?
O4 Zn1 O1 Zn1 124.0(2) 5 . . 2 ?
O3 Zn1 O1 Zn1 -121.9(3) . . . 2 ?
Zn1 Zn1 O1 Zn1 115.6(4) 3 . . 2 ?
O5 Zn1 O1 Zn1 -124.1(2) 6_455 . . 3 ?
O4 Zn1 O1 Zn1 8.3(3) 5 . . 3 ?
O3 Zn1 O1 Zn1 122.4(3) . . . 3 ?
Zn1 Zn1 O1 Zn1 -115.6(4) 2 . . 3 ?
O5 Zn1 O3 C1 -121.4(7) 6_455 . . . ?
O4 Zn1 O3 C1 119.6(7) 5 . . . ?
O1 Zn1 O3 C1 -1.0(7) . . . . ?
Zn1 Zn1 O3 C1 -38.5(7) 2 . . . ?
Zn1 Zn1 O3 C1 36.4(7) 3 . . . ?
O1 Zn2 O2 C1 0.4(8) . . . . ?
O2 Zn2 O2 C1 123.7(8) 2 . . . ?
O2 Zn2 O2 C1 -122.8(8) 3 . . . ?
Zn1 O5 C14 O4 4.4(15) 8_554 . . . ?
Zn1 O5 C14 C11 174.8(6) 8_554 . . . ?
Zn1 O4 C14 O5 -4.6(15) 9_554 . . . ?
Zn1 O4 C14 C11 -175.1(6) 9_554 . . . ?
Zn2 O2 C1 O3 -1.3(14) . . . . ?
Zn2 O2 C1 C2 -179.7(6) . . . . ?
Zn1 O3 C1 O2 1.6(13) . . . . ?
Zn1 O3 C1 C2 -179.9(5) . . . . ?
O2 C1 C2 C3 -1.8(13) . . . . ?
O3 C1 C2 C3 179.5(9) . . . . ?
O2 C1 C2 C7 179.5(8) . . . . ?
O3 C1 C2 C7 0.8(12) . . . . ?
C5 C4B C3 C2 0(2) . . . . ?
I2 C4B C3 C2 -178.6(9) . . . . ?
C7 C2 C3 C4B -0.9(17) . . . . ?
C1 C2 C3 C4B -179.5(10) . . . . ?
C3 C4B C5 C8 179.4(14) . . . . ?
I2 C4B C5 C8 -2.0(18) . . . . ?
C3 C4B C5 C6B 1(2) . . . . ?
I2 C4B C5 C6B 179.7(9) . . . . ?
C7 C6B C5 C4B -1.9(17) . . . . ?
C7 C6B C5 C8 179.8(10) . . . . ?
C5 C6B C7 C2 1.3(15) . . . . ?
C3 C2 C7 C6B 0.2(14) . . . . ?
C1 C2 C7 C6B 178.8(8) . . . . ?
C4B C5 C8 C13B -84.3(17) . . . . ?
C6B C5 C8 C13B 93.9(15) . . . . ?
C4B C5 C8 C9B 85.9(16) . . . . ?
C6B C5 C8 C9B -95.9(15) . . . . ?
C12 C13B C8 C5 178.9(12) . . . . ?
I3 C13B C8 C5 2.5(17) . . . . ?
C12 C13B C8 C9B 8.0(19) . . . . ?
I3 C13B C8 C9B -168.5(8) . . . . ?
C10 C9B C8 C5 -179.5(12) . . . . ?
C10 C9B C8 C13B -8.4(18) . . . . ?
C8 C9B C10 C11 3(2) . . . . ?
C9B C10 C11 C12 2.9(18) . . . . ?
C9B C10 C11 C14 -178.9(11) . . . . ?
O5 C14 C11 C10 5.3(14) . . . . ?
O4 C14 C11 C10 176.9(10) . . . . ?
O5 C14 C11 C12 -176.6(9) . . . . ?
O4 C14 C11 C12 -5.1(13) . . . . ?
C8 C13B C12 C11 -2(2) . . . . ?
I3 C13B C12 C11 174.2(8) . . . . ?
C10 C11 C12 C13B -3.4(18) . . . . ?
C14 C11 C12 C13B 178.5(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.125

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 -0.010 -0.006 -0.002 7531 1367 ' '
2 0.000 0.000 0.500 223 58 ' '
3 0.333 0.667 0.167 219 58 ' '
4 0.667 0.333 0.833 219 58 ' '
_platon_squeeze_details          
;
;
