# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
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#  data retrieval see:
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data_twin5
_audit_creation_date             2013-07-30
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 H18 Cl6 Si6'
_chemical_formula_sum            'C6 H18 Cl6 Si6'
_chemical_formula_weight         471.44
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.7183(15)
_cell_length_b                   9.8193(8)
_cell_length_c                   13.5232(12)
_cell_angle_alpha                90
_cell_angle_beta                 109.717(4)
_cell_angle_gamma                90
_cell_volume                     2214.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8059
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.44
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.745688
_exptl_absorpt_correction_T_min  0.641151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0558 before and 0.0460 after correction.
 The Ratio of minimum to maximum transmission is 0.86.
 The λ/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0648 before and 0.0549 after correction.
 The Ratio of minimum to maximum transmission is 0.86.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 48429 reflections, Rint = 0.0439
 (27930 with I > 3sig(I), Rint = 0.0338)
;
_exptl_crystal_colour            'clear whitish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.362
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2181
_reflns_number_total             2316
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         2316
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+12.9135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1"A(0.068) H1"B(0.068) H1"C(0.068) H2'A(0.029) H2'B(0.029)
 H2'C(0.029) H3'A(0.059) H3'B(0.059) H3'C(0.059) H1A(0.033) H1B(0.033)
 H1C(0.033) H2A(0.086) H2B(0.086) H2C(0.086) H3A(0.075) H3B(0.075) H3C(0.075)
 Fixed X: H1"A(0.1872) H1"B(0.1313) H1"C(0.2237) H2'A(0.3309) H2'B(0.423)
 H2'C(0.3589) H3'A(0.491) H3'B(0.5202) H3'C(0.4882) H1A(0.2278) H1B(0.1348)
 H1C(0.1912) H2A(0.4028) H2B(0.464) H2C(0.3878) H3A(0.3306) H3B(0.4105)
 H3C(0.4162)
 Fixed Y: H1"A(0.0363) H1"B(-0.0756) H1"C(-0.1086) H2'A(0.195) H2'B(0.155)
 H2'C(0.0399) H3'A(0.44) H3'B(0.2852) H3'C(0.3634) H1A(-0.1971) H1B(-0.1572)
 H1C(-0.1033) H2A(-0.1259) H2B(-0.0364) H2C(-0.1048) H3A(0.2607) H3B(0.1737)
 H3C(0.3343)
 Fixed Z: H1"A(-0.1856) H1"B(-0.1588) H1"C(-0.1395) H2'A(0.2369) H2'B(0.261)
 H2'C(0.2607) H3'A(0.0514) H3'B(0.0727) H3'C(0.1546) H1A(0.0654) H1B(0.0224)
 H1C(0.1348) H2A(0.1349) H2B(0.0981) H2C(0.0124) H3A(-0.179) H3B(-0.1266) H3C(-
 0.1428)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.21314(7) 0.03151(11) -0.00095(9) 0.0197(3) Uani 1 1 d . U . . .
Si2 Si 0.34674(7) 0.09483(12) 0.08196(9) 0.0205(3) Uani 1 1 d . U . . .
Si3 Si 0.37692(7) 0.29261(12) 0.00640(10) 0.0229(3) Uani 1 1 d . U . . .
Cl1 Cl 0.2016(3) -0.0164(5) -0.1492(3) 0.0455(11) Uani 0.494(4) 1 d . U P A 1
C1" C 0.1856(16) -0.037(3) -0.1375(14) 0.0455(11) Uani 0.506(4) 1 d . U P A 2
H1"A H 0.1872 0.0363 -0.1856 0.068 Uiso 0.506(4) 1 calc GR . P A 2
H1"B H 0.1313 -0.0756 -0.1588 0.068 Uiso 0.506(4) 1 calc GR . P A 2
H1"C H 0.2237 -0.1086 -0.1395 0.068 Uiso 0.506(4) 1 calc GR . P A 2
Cl2 Cl 0.3567(3) 0.1378(6) 0.2363(3) 0.0196(8) Uani 0.494(4) 1 d . U P A 1
Cl3 Cl 0.4874(3) 0.3593(9) 0.0999(4) 0.0392(11) Uani 0.506(4) 1 d . U P A 2
C2' C 0.3674(15) 0.125(3) 0.2278(13) 0.0196(8) Uani 0.506(4) 1 d . U P A 2
H2'A H 0.3309 0.1950 0.2369 0.029 Uiso 0.506(4) 1 calc GR . P A 2
H2'B H 0.4230 0.1550 0.2610 0.029 Uiso 0.506(4) 1 calc GR . P A 2
H2'C H 0.3589 0.0399 0.2607 0.029 Uiso 0.506(4) 1 calc GR . P A 2
C3' C 0.4816(14) 0.352(4) 0.080(3) 0.0392(11) Uani 0.494(4) 1 d . U P A 1
H3'A H 0.4910 0.4400 0.0514 0.059 Uiso 0.494(4) 1 calc GR . P A 1
H3'B H 0.5202 0.2852 0.0727 0.059 Uiso 0.494(4) 1 calc GR . P A 1
H3'C H 0.4882 0.3634 0.1546 0.059 Uiso 0.494(4) 1 calc GR . P A 1
C1 C 0.1888(18) -0.125(2) 0.0631(17) 0.0220(7) Uani 0.494(4) 1 d . U P A 1
H1A H 0.2278 -0.1971 0.0654 0.033 Uiso 0.494(4) 1 calc GR . P A 1
H1B H 0.1348 -0.1572 0.0224 0.033 Uiso 0.494(4) 1 calc GR . P A 1
H1C H 0.1912 -0.1033 0.1348 0.033 Uiso 0.494(4) 1 calc GR . P A 1
C2 C 0.4076(16) -0.062(2) 0.082(3) 0.0573(13) Uani 0.494(4) 1 d . U P A 1
H2A H 0.4028 -0.1259 0.1349 0.086 Uiso 0.494(4) 1 calc GR . P A 1
H2B H 0.4640 -0.0364 0.0981 0.086 Uiso 0.494(4) 1 calc GR . P A 1
H2C H 0.3878 -0.1048 0.0124 0.086 Uiso 0.494(4) 1 calc GR . P A 1
C3 C 0.384(2) 0.262(4) -0.1263(18) 0.0499(14) Uani 0.506(4) 1 d . U P A 2
H3A H 0.3306 0.2607 -0.1790 0.075 Uiso 0.506(4) 1 calc GR . P A 2
H3B H 0.4105 0.1737 -0.1266 0.075 Uiso 0.506(4) 1 calc GR . P A 2
H3C H 0.4162 0.3343 -0.1428 0.075 Uiso 0.506(4) 1 calc GR . P A 2
Cl1' Cl 0.1904(3) -0.1266(5) 0.0855(3) 0.0220(7) Uani 0.506(4) 1 d . U P A 2
Cl2' Cl 0.4211(3) -0.0508(5) 0.0666(6) 0.0573(13) Uani 0.506(4) 1 d . U P A 2
Cl3' Cl 0.3709(5) 0.2375(7) -0.1408(4) 0.0499(14) Uani 0.494(4) 1 d . U P A 1

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
Si1 0.0177(5) 0.0176(5) 0.0219(6) -0.0012(4) 0.0042(4) 0.0007(4)
Si2 0.0162(5) 0.0199(5) 0.0244(6) 0.0035(5) 0.0054(5) 0.0022(4)
Si3 0.0173(5) 0.0241(6) 0.0281(6) 0.0079(5) 0.0086(5) 0.0048(4)
Cl1 0.055(3) 0.054(2) 0.0267(14) -0.0083(14) 0.0124(12) 0.0036(17)
C1" 0.055(3) 0.054(2) 0.0267(14) -0.0083(14) 0.0124(12) 0.0036(17)
Cl2 0.0225(17) 0.0257(15) 0.0100(10) -0.0023(9) 0.0045(8) -0.0050(12)
Cl3 0.0121(12) 0.0469(16) 0.048(3) 0.024(2) -0.0038(13) -0.0053(10)
C2' 0.0225(17) 0.0257(15) 0.0100(10) -0.0023(9) 0.0045(8) -0.0050(12)
C3' 0.0121(12) 0.0469(16) 0.048(3) 0.024(2) -0.0038(13) -0.0053(10)
C1 0.0236(9) 0.0164(8) 0.026(2) 0.0075(12) 0.0082(15) -0.0009(6)
C2 0.033(2) 0.0385(14) 0.104(3) 0.0058(16) 0.0272(17) 0.0097(14)
C3 0.075(4) 0.048(3) 0.0386(19) 0.0141(15) 0.035(2) 0.030(2)
Cl1' 0.0236(9) 0.0164(8) 0.026(2) 0.0075(12) 0.0082(15) -0.0009(6)
Cl2' 0.033(2) 0.0385(14) 0.104(3) 0.0058(16) 0.0272(17) 0.0097(14)
Cl3' 0.075(4) 0.048(3) 0.0386(19) 0.0141(15) 0.035(2) 0.030(2)

_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
Si1 Si2 2.3359(16) . ?
Si1 Si3 2.3356(16) 7 ?
Si1 Cl1 2.001(4) . ?
Si1 C1" 1.869(15) . ?
Si1 C1 1.887(16) . ?
Si1 Cl1' 2.064(3) . ?
Si2 Si3 2.3390(16) . ?
Si2 Cl2 2.078(3) . ?
Si2 C2' 1.904(15) . ?
Si2 C2 1.878(16) . ?
Si2 Cl2' 2.002(4) . ?
Si3 Si1 2.3355(16) 7 ?
Si3 Cl3 2.047(4) . ?
Si3 C3' 1.879(17) . ?
Si3 C3 1.868(17) . ?
Si3 Cl3' 2.030(4) . ?

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
Si2 Si1 Si3 112.91(6) . 7 ?
Cl1 Si1 Si2 106.74(15) . . ?
Cl1 Si1 Si3 107.72(18) . 7 ?
C1" Si1 Si2 117.1(8) . . ?
C1" Si1 Si3 106.7(9) . 7 ?
C1" Si1 Cl1' 104.6(8) . . ?
C1 Si1 Si2 110.4(9) . . ?
C1 Si1 Si3 111.0(9) . 7 ?
C1 Si1 Cl1 107.8(7) . . ?
Cl1' Si1 Si2 106.76(16) . . ?
Cl1' Si1 Si3 108.19(17) . 7 ?
Si1 Si2 Si3 110.81(6) . . ?
Cl2 Si2 Si1 105.38(15) . . ?
Cl2 Si2 Si3 108.41(18) . . ?
C2' Si2 Si1 110.4(8) . . ?
C2' Si2 Si3 109.4(9) . . ?
C2' Si2 Cl2' 108.4(8) . . ?
C2 Si2 Si1 105.7(9) . . ?
C2 Si2 Si3 117.6(8) . . ?
C2 Si2 Cl2 108.2(12) . . ?
Cl2' Si2 Si1 110.85(18) . . ?
Cl2' Si2 Si3 106.98(14) . . ?
Si1 Si3 Si2 111.92(6) 7 . ?
Cl3 Si3 Si1 106.5(3) . 7 ?
Cl3 Si3 Si2 107.9(2) . . ?
C3' Si3 Si1 109.1(14) . 7 ?
C3' Si3 Si2 111.0(12) . . ?
C3' Si3 Cl3' 108.6(12) . . ?
C3 Si3 Si1 111.1(13) . 7 ?
C3 Si3 Si2 112.7(11) . . ?
C3 Si3 Cl3 106.4(12) . . ?
Cl3' Si3 Si1 110.9(3) . 7 ?
Cl3' Si3 Si2 105.3(2) . . ?

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_res_file                  
;
TITL twin4 in C2/c
CELL 0.71073 17.7183 9.8193 13.5232 90 109.717 90
ZERR 4 0.0015 0.0008 0.0012 0 0.0037 0
LATT 7
SYMM -X,+Y,0.5-Z
 
SFAC C H Cl Si
UNIT 24 72 24 24
SADI Si1 Cl1 Si1 Cl1' Si2 Cl2 Si2 Cl2' Si3 Cl3 Si3 Cl3'
SADI C1 Si1 Si1 C1" Si2 C2 Si2 C2' Si3 C3 Si3 C3'
DELU
ISOR C1" C1 C2' C2 C3 C3'
EADP Cl2 C2'
EADP C2 Cl2'
EADP Cl1 C1"
EADP C1 Cl1'
EADP Cl3 C3'
EADP C3 Cl3'
 
L.S. 100
PLAN  10
TEMP -173.15
BOND
fmap 2
acta
SHEL 999 0.8
REM <HKL>F:/Si/work/twin5.hkl</HKL>
 
WGHT    0.062700   12.913500
BASF   0.17838
FVAR       0.38335   0.49426
SI1   4    0.213139    0.031512   -0.000950    11.00000    0.01772    0.01763 =
         0.02193   -0.00120    0.00418    0.00073
SI2   4    0.346737    0.094833    0.081964    11.00000    0.01620    0.01991 =
         0.02436    0.00352    0.00539    0.00221
SI3   4    0.376920    0.292615    0.006397    11.00000    0.01731    0.02411 =
         0.02809    0.00786    0.00864    0.00485
PART 1
CL1   3    0.201583   -0.016390   -0.149161    21.00000    0.05515    0.05357 =
         0.02665   -0.00831    0.01244    0.00358
PART 0
PART 2
C1"   1    0.185553   -0.037294   -0.137461   -21.00000    0.05515    0.05357 =
         0.02665   -0.00831    0.01244    0.00358
AFIX 137
H1"A  2    0.187183    0.036322   -0.185632   -21.00000   -1.50000
H1"B  2    0.131347   -0.075628   -0.158798   -21.00000   -1.50000
H1"C  2    0.223668   -0.108645   -0.139519   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
CL2   3    0.356718    0.137793    0.236348    21.00000    0.02247    0.02570 =
         0.01002   -0.00227    0.00450   -0.00502
PART 0
PART 2
CL3   3    0.487425    0.359252    0.099874   -21.00000    0.01206    0.04686 =
         0.04810    0.02438   -0.00382   -0.00533
C2'   1    0.367393    0.124793    0.227840   -21.00000    0.02247    0.02570 =
         0.01002   -0.00227    0.00450   -0.00502
AFIX 137
H2'A  2    0.330920    0.194956    0.236865   -21.00000   -1.50000
H2'B  2    0.422962    0.154963    0.261020   -21.00000   -1.50000
H2'C  2    0.358930    0.039881    0.260723   -21.00000   -1.50000
AFIX   0
PART 0
PART 1
C3'   1    0.481582    0.352489    0.080067    21.00000    0.01206    0.04686 =
         0.04810    0.02438   -0.00382   -0.00533
AFIX 137
H3'A  2    0.490958    0.440024    0.051379    21.00000   -1.50000
H3'B  2    0.520204    0.285232    0.072696    21.00000   -1.50000
H3'C  2    0.488171    0.363439    0.154551    21.00000   -1.50000
AFIX   0
C1    1    0.188829   -0.125363    0.063110    21.00000    0.02359    0.01641 =
         0.02583    0.00752    0.00818   -0.00086
AFIX 137
H1A   2    0.227845   -0.197087    0.065401    21.00000   -1.50000
H1B   2    0.134833   -0.157176    0.022432    21.00000   -1.50000
H1C   2    0.191185   -0.103302    0.134767    21.00000   -1.50000
AFIX   0
C2    1    0.407585   -0.061777    0.081825    21.00000    0.03297    0.03849 =
         0.10364    0.00582    0.02715    0.00975
AFIX 137
H2A   2    0.402780   -0.125882    0.134927    21.00000   -1.50000
H2B   2    0.463965   -0.036365    0.098063    21.00000   -1.50000
H2C   2    0.387753   -0.104788    0.012413    21.00000   -1.50000
AFIX   0
PART 0
PART 2
C3    1    0.384425    0.261650   -0.126278   -21.00000    0.07540    0.04821 =
         0.03860    0.01407    0.03549    0.02990
AFIX 137
H3A   2    0.330566    0.260750   -0.179039   -21.00000   -1.50000
H3B   2    0.410466    0.173670   -0.126558   -21.00000   -1.50000
H3C   2    0.416180    0.334286   -0.142834   -21.00000   -1.50000
AFIX   0
CL1'  3    0.190384   -0.126640    0.085522   -21.00000    0.02359    0.01641 =
         0.02583    0.00752    0.00818   -0.00086
CL2'  3    0.421117   -0.050791    0.066575   -21.00000    0.03297    0.03849 =
         0.10364    0.00582    0.02715    0.00975
PART 0
PART 1
CL3'  3    0.370920    0.237540   -0.140773    21.00000    0.07540    0.04821 =
         0.03860    0.01407    0.03549    0.02990
HKLF 5
 
REM  twin4 in C2/c
REM R1 =  0.0506 for    2181 Fo > 4sig(Fo)  and  0.0555 for all    2316 data
REM    108 parameters refined using    103 restraints
 
END  
     
WGHT      0.0593     13.2443 

REM Highest difference peak  0.819,  deepest hole -0.530,  1-sigma level  0.108
Q1    1   0.4707  0.3967  0.1125  11.00000  0.05    0.50
Q2    1   0.4768  0.0848  0.2815  11.00000  0.05    0.38
Q3    1   0.5000 -0.1257  0.2500  10.50000  0.05    0.35
Q4    1   0.4891  0.3656  0.0632  11.00000  0.05    0.35
Q5    1   0.5283  0.3855  0.2535  11.00000  0.05    0.34
Q6    1   0.3740  0.2167  0.0575  11.00000  0.05    0.33
Q7    1   0.4293  0.2631 -0.1947  11.00000  0.05    0.31
Q8    1   0.4747  0.0168  0.1488  11.00000  0.05    0.31
Q9    1   0.4922  0.3215  0.1071  11.00000  0.05    0.31
Q10   1   0.4628 -0.1003  0.2494  11.00000  0.05    0.30

REM The information below was added by Olex2.
REM
REM R1 = 0.0506 for 2181 Fo > 4sig(Fo) and 0.0555 for all 2977 data
REM n/a parameters refined using n/a restraints
REM Highest difference peak 0.82, deepest hole -0.53
REM Mean Shift 0, Max Shift 0.

REM +++ Tabular Listing of Refinement Information +++
REM R1_all = 0.0555
REM R1_gt = 0.0506
REM wR_ref = 0.1391
REM GOOF = 1.143
REM Shift_max = 0
REM Shift_mean = 0
REM Reflections_all = 2977
REM Reflections_gt = 2181
REM Parameters = n/a
REM Hole = 0.82
REM Peak = -0.53
REM Flack = n/a

;
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-3
_database_code_depnum_ccdc_archive 'CCDC 984675'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_yonsei27-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C18H48O6Si6
_chemical_formula_sum            'C18 H48 O6 Si6'
_chemical_formula_weight         529.10

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   I-43d


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

_cell_length_a                   23.3514(5)
_cell_length_b                   23.3514(5)
_cell_length_c                   23.3514(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12733.2(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    901
_cell_measurement_theta_min      2.14
_cell_measurement_theta_max      24.06

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4608
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      230(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45859
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         24.06
_reflns_number_total             901
_reflns_number_gt                830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1429P)²+83.9063P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(9)
_refine_ls_number_reflns         901
_refine_ls_number_parameters     95
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2289
_refine_ls_wR_factor_gt          0.2180
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.003

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
Si1 Si 0.03469(15) 0.60470(15) 0.03309(14) 0.0702(12) Uani 1 1 d . . .
Si2 Si 0.12022(14) 0.55398(15) 0.01495(13) 0.0697(12) Uani 1 1 d . . .
O1 O -0.0099(6) 0.5708(5) 0.0740(4) 0.144(5) Uani 1 1 d D . .
O2 O 0.1565(6) 0.5466(6) 0.0748(6) 0.161(5) Uani 1 1 d DU . .
C1 C 0.0540(6) 0.6755(6) 0.0680(5) 0.094(4) Uani 1 1 d . . .
H1A H 0.0196 0.6955 0.0784 0.142 Uiso 1 1 calc R . .
H1B H 0.0756 0.6984 0.0415 0.142 Uiso 1 1 calc R . .
H1C H 0.0765 0.6685 0.1017 0.142 Uiso 1 1 calc R . .
C2 C 0.1705(5) 0.5990(5) -0.0289(6) 0.089(4) Uani 1 1 d . . .
H2A H 0.1748 0.6359 -0.0112 0.133 Uiso 1 1 calc R . .
H2B H 0.1552 0.6037 -0.0667 0.133 Uiso 1 1 calc R . .
H2C H 0.2071 0.5805 -0.0311 0.133 Uiso 1 1 calc R . .
C3 C -0.0054(10) 0.5455(11) 0.1265(10) 0.227(12) Uani 1 1 d DU . .
H3A H 0.0024 0.5747 0.1549 0.272 Uiso 1 1 calc R . .
H3B H 0.0268 0.5192 0.1262 0.272 Uiso 1 1 calc R . .
C4 C -0.0570(7) 0.5141(7) 0.1433(7) 0.127(7) Uani 1 1 d D . .
H4A H -0.0903 0.5344 0.1301 0.191 Uiso 1 1 calc R . .
H4B H -0.0583 0.5108 0.1843 0.191 Uiso 1 1 calc R . .
H4C H -0.0563 0.4766 0.1266 0.191 Uiso 1 1 calc R . .
C5 C 0.1647(11) 0.5041(11) 0.1165(11) 0.198(9) Uani 1 1 d DU . .
H5A H 0.1835 0.4719 0.0982 0.238 Uiso 1 1 calc R . .
H5B H 0.1273 0.4911 0.1289 0.238 Uiso 1 1 calc R . .
C6 C 0.1959(6) 0.5182(8) 0.1649(5) 0.119(5) Uani 1 1 d . . .
H6A H 0.2180 0.4856 0.1769 0.179 Uiso 1 1 calc R . .
H6B H 0.1702 0.5291 0.1951 0.179 Uiso 1 1 calc R . .
H6C H 0.2211 0.5495 0.1563 0.179 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
Si1 0.080(2) 0.075(2) 0.057(2) 0.0048(16) 0.0215(17) -0.0070(18)
Si2 0.073(2) 0.082(2) 0.0538(19) 0.0144(16) -0.0111(16) 0.0070(18)
O1 0.184(11) 0.161(11) 0.086(7) 0.015(7) 0.072(7) 0.023(9)
O2 0.162(5) 0.161(5) 0.160(5) 0.0001(11) -0.0008(11) 0.0001(11)
C1 0.102(9) 0.105(10) 0.076(8) -0.016(7) 0.005(8) 0.003(8)
C2 0.077(8) 0.087(9) 0.101(10) 0.008(7) -0.009(8) -0.023(8)
C3 0.227(12) 0.227(12) 0.227(12) 0.0000(11) 0.0000(11) 0.0002(11)
C4 0.127(12) 0.111(12) 0.143(14) 0.033(11) 0.080(11) -0.038(10)
C5 0.199(10) 0.198(10) 0.198(10) 0.0001(11) 0.0000(11) 0.0000(11)
C6 0.136(12) 0.166(14) 0.057(8) 0.005(10) -0.049(9) 0.025(11)

_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
Si1 O1 1.619(13) . ?
Si1 C1 1.898(13) . ?
Si1 Si2 2.360(5) . ?
Si1 Si2 2.368(5) 8 ?
Si2 O2 1.644(14) . ?
Si2 C2 1.879(13) . ?
Si2 Si1 2.368(5) 11_455 ?
O1 C3 1.366(17) . ?
O2 C5 1.402(17) . ?
C3 C4 1.463(18) . ?
C5 C6 1.38(3) . ?

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 Si1 C1 109.0(6) . . ?
O1 Si1 Si2 113.9(5) . . ?
C1 Si1 Si2 108.3(5) . . ?
O1 Si1 Si2 105.4(5) . 8 ?
C1 Si1 Si2 110.6(4) . 8 ?
Si2 Si1 Si2 109.69(18) . 8 ?
O2 Si2 C2 101.5(6) . . ?
O2 Si2 Si1 109.6(5) . . ?
C2 Si2 Si1 110.2(4) . . ?
O2 Si2 Si1 113.9(5) . 11_455 ?
C2 Si2 Si1 108.0(4) . 11_455 ?
Si1 Si2 Si1 112.9(2) . 11_455 ?
C3 O1 Si1 133.8(14) . . ?
C5 O2 Si2 137.3(15) . . ?
O1 C3 C4 113.2(18) . . ?
O2 C5 C6 118(2) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        24.06
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 984676'
