 
data_cd72vsx370
_publ_requested_journal          'Nature Communications'
_publ_contact_author_name        ' Professor Ying Diao'
_publ_contact_author_address     
;Department of Chemical and Biomolecular Engineering 
University of Illinois at Urbana-Champaign 
600 South Mathews Avenue, Urbana, Illinois 61801, United States 
;
_publ_contact_author_email       yingdiao@illinois.edu
loop_
_publ_author_name
_publ_author_address
'Diao, Ying'
;Department of Chemical and Biomolecular Engineering
University of Illinois at Urbana-Champaign
600 South Mathews Avenue, Urbana, Illinois 61801, United States
;
'Chung, Hyunjoong'
;Department of Chemical and Biomolecular Engineering
University of Illinois at Urbana-Champaign
600 South Mathews Avenue, Urbana, Illinois 61801, United States
;
'Dudenko, Dmytro'
;Laboratory for Chemistry of Novel Materials
University of Mons
Place du Parc, 20, B-7000 Mons, Belgium 
;
"Cornil, Jérôme"
;Laboratory for Chemistry of Novel Materials
University of Mons
Place du Parc, 20, B-7000 Mons, Belgium 
;
'Beljonne, David'
;Laboratory for Chemistry of Novel Materials
University of Mons
Place du Parc, 20, B-7000 Mons, Belgium 
;
'Zhang, Fengjiao'
;Department of Chemical and Biomolecular Engineering
University of Illinois at Urbana-Champaign
600 South Mathews Avenue, Urbana, Illinois 61801, United States
;
"Ruzié, Christian"
;Laboratoire de Chimie des Polymeres Faculte des Sciences
Université Libre de Bruxelles (ULB)
CP206/1, Boulevard  du  Triomphe, 1050 Brussels, Belgium 
;
'Richard, Audrey'
;Laboratoire de Chimie des Polymères Faculté des Sciences
Université Libre de Bruxelles (ULB)
CP206/1, Boulevard  du  Triomphe, 1050 Brussels, Belgium 
;
'Geerts, Yves'
;Laboratoire de Chimie des Polymères Faculté des Sciences
Université Libre de Bruxelles (ULB)
CP206/1, Boulevard  du  Triomphe, 1050 Brussels, Belgium 
;
'Schweicher, Guillaume'
;Optoelectronics Group
Cavendish Laboratory
JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom 
;
"D'Avino, Gabriele"
;Laboratory for Chemistry of Novel Materials
University of Mons
Place du Parc, 20, B-7000 Mons, Belgium 
;

_audit_creation_method           SHELXL-2014/6
_audit_update_record             
; 
? 
;

_chemical_name_systematic        
; 
? 
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H24 S2'
_chemical_formula_sum            'C22 H24 S2'
_chemical_formula_structural     ?
_chemical_formula_weight         352.53

_chemical_formula_iupac          ?
_chemical_formula_analytical     ?
_chemical_compound_source        ?

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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

_cell_length_a                   14.6338(12)
_cell_length_b                   6.3264(6)
_cell_length_c                   10.4185(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.755(3)
_cell_angle_gamma                90
_cell_volume                     962.47(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    370(2)
_cell_measurement_reflns_used    4793
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      25.38
_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.433
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.054
_exptl_crystal_id                cd72vsx370

_exptl_crystal_preparation       
; 
The data crystal was mounted using super glue to affix the crystal to a 
glass fiber. 
;
_exptl_absorpt_coefficient_mu    0.277
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker, 2014)'

_exptl_absorpt_special_details   ?
_exptl_special_details           
; 
One distinct cell was identified using APEX2 (Bruker, 2014).  Four frame 
series were integrated and filtered for statistical outliers using SAINT 
(Bruker, 2014) then corrected for absorption by integration using 
SAINT/SADABS v2014/2 (Bruker, 2014) to sort, merge, and scale the combined 
data.  No decay correction was applied. 
;

_diffrn_ambient_temperature      370(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  cd72vsx370
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer mirrors'
_diffrn_source                   ?
_diffrn_standards_number         ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_time  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_device       'Bruker D8 Venture/Photon 100'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11043

_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.790
_diffrn_reflns_theta_max         25.492
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1786
_reflns_number_gt                1383
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
 
 _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. 
;

_computing_data_collection       'APEX2 V2014.9-0 (Bruker, 2014)'

_computing_cell_refinement       'SAINT V8.34A (Bruker, 2005)'
_computing_data_reduction        
; 
SAINT V8.34A, XPREP v2014/2, SADABS V2014/4, TWINABS V2012/1 
(Bruker, 2012 & 2014) 
;
_computing_structure_solution    'SHELX-2014-4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELX-2014-6 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 
SHELXTL v2014-4 (Bruker, 2014), CrystalMaker v2.7.7 (CrystalMaker, 1994) 
;
_computing_publication_material  'XCIF V2014-2 (Bruker, 2014)'

_refine_special_details          
; 
Structure was phased by direct methods (Sheldrick, 2014).  Systematic 
conditions suggested the ambiguous space group.  The space group choice 
was confirmed by successful convergence of the full-matrix least-squares 
refinement on F².  The final map had no significant features.  A final 
analysis of variance between observed and calculated structure factors showed 
little dependence on amplitude and resolution. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0649P)²+0.2431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.160(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1786
_refine_ls_number_parameters     194
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1316
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_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_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
S1 S 0.59343(4) 0.25062(9) 1.00329(6) 0.0744(3) Uani 1 1 d . . . . .
C1 C 0.49958(13) 0.4099(3) 0.96464(17) 0.0544(5) Uani 1 1 d . . . . .
C2 C 0.42216(13) 0.3889(3) 0.87340(18) 0.0545(5) Uani 1 1 d . . . . .
C3 C 0.36483(14) 0.5655(3) 0.88147(18) 0.0583(6) Uani 1 1 d . . . . .
C4 C 0.28369(14) 0.5808(4) 0.8042(2) 0.0671(6) Uani 1 1 d . . . . .
H4 H 0.2466 0.6993 0.8103 0.080 Uiso 1 1 calc R U . . .
C5 C 0.25780(14) 0.4222(4) 0.71873(18) 0.0633(6) Uani 1 1 d D . . . .
C6 C 0.31658(17) 0.2512(4) 0.7093(2) 0.0710(7) Uani 1 1 d . . . . .
H6 H 0.3009 0.1451 0.6501 0.085 Uiso 1 1 calc R U . . .
C7 C 0.39720(16) 0.2329(4) 0.7846(2) 0.0695(6) Uani 1 1 d . . . . .
H7 H 0.4348 0.1161 0.7758 0.083 Uiso 1 1 calc R U . . .
C8 C 0.1652(5) 0.4175(16) 0.6379(8) 0.069(2) Uani 0.406(3) 1 d D U P A 1
C9 C 0.1775(7) 0.5532(17) 0.5182(9) 0.091(3) Uani 0.406(3) 1 d D U P A 1
H9A H 0.1897 0.6968 0.5437 0.136 Uiso 0.406(3) 1 calc R U P A 1
H9B H 0.1226 0.5479 0.4625 0.136 Uiso 0.406(3) 1 calc R U P A 1
H9C H 0.2279 0.4997 0.4733 0.136 Uiso 0.406(3) 1 calc R U P A 1
C10 C 0.0898(6) 0.5091(18) 0.7165(8) 0.087(2) Uani 0.406(3) 1 d D U P A 1
H10A H 0.1046 0.6525 0.7396 0.130 Uiso 0.406(3) 1 calc R U P A 1
H10B H 0.0850 0.4266 0.7930 0.130 Uiso 0.406(3) 1 calc R U P A 1
H10C H 0.0325 0.5056 0.6660 0.130 Uiso 0.406(3) 1 calc R U P A 1
C11 C 0.1335(8) 0.1950(14) 0.5932(10) 0.099(3) Uani 0.406(3) 1 d D U P A 1
H11A H 0.0712 0.2017 0.5584 0.149 Uiso 0.406(3) 1 calc R U P A 1
H11B H 0.1378 0.0998 0.6650 0.149 Uiso 0.406(3) 1 calc R U P A 1
H11C H 0.1718 0.1454 0.5282 0.149 Uiso 0.406(3) 1 calc R U P A 1
C8B C 0.1705(5) 0.4612(14) 0.6301(9) 0.072(2) Uani 0.373(3) 1 d D U P A 2
C9B C 0.1818(9) 0.3609(19) 0.4977(9) 0.099(3) Uani 0.373(3) 1 d D U P A 2
H9D H 0.2366 0.4137 0.4632 0.148 Uiso 0.373(3) 1 calc R U P A 2
H9E H 0.1299 0.3962 0.4405 0.148 Uiso 0.373(3) 1 calc R U P A 2
H9F H 0.1859 0.2101 0.5066 0.148 Uiso 0.373(3) 1 calc R U P A 2
C10B C 0.1425(6) 0.6932(12) 0.6105(9) 0.091(2) Uani 0.373(3) 1 d D U P A 2
H10D H 0.1934 0.7720 0.5817 0.137 Uiso 0.373(3) 1 calc R U P A 2
H10E H 0.1247 0.7508 0.6903 0.137 Uiso 0.373(3) 1 calc R U P A 2
H10F H 0.0920 0.7019 0.5471 0.137 Uiso 0.373(3) 1 calc R U P A 2
C11B C 0.0950(6) 0.345(2) 0.6973(10) 0.100(2) Uani 0.373(3) 1 d D U P A 2
H11D H 0.0393 0.3473 0.6432 0.150 Uiso 0.373(3) 1 calc R U P A 2
H11E H 0.0851 0.4136 0.7774 0.150 Uiso 0.373(3) 1 calc R U P A 2
H11F H 0.1132 0.2011 0.7134 0.150 Uiso 0.373(3) 1 calc R U P A 2
C8C C 0.1657(7) 0.423(2) 0.6372(13) 0.075(3) Uani 0.221(3) 1 d D U P A 3
C9C C 0.1905(14) 0.456(3) 0.4977(16) 0.078(4) Uani 0.221(3) 1 d D U P A 3
H9G H 0.2195 0.5909 0.4900 0.117 Uiso 0.221(3) 1 calc R U P A 3
H9H H 0.1358 0.4510 0.4416 0.117 Uiso 0.221(3) 1 calc R U P A 3
H9I H 0.2316 0.3462 0.4743 0.117 Uiso 0.221(3) 1 calc R U P A 3
C10C C 0.1025(13) 0.597(3) 0.6807(17) 0.095(4) Uani 0.221(3) 1 d D U P A 3
H10G H 0.1293 0.7327 0.6653 0.142 Uiso 0.221(3) 1 calc R U P A 3
H10H H 0.0942 0.5818 0.7709 0.142 Uiso 0.221(3) 1 calc R U P A 3
H10I H 0.0442 0.5871 0.6332 0.142 Uiso 0.221(3) 1 calc R U P A 3
C11C C 0.1159(13) 0.209(3) 0.6470(17) 0.087(4) Uani 0.221(3) 1 d D U P A 3
H11G H 0.0568 0.2179 0.6017 0.131 Uiso 0.221(3) 1 calc R U P A 3
H11H H 0.1087 0.1771 0.7358 0.131 Uiso 0.221(3) 1 calc R U P A 3
H11I H 0.1513 0.1004 0.6097 0.131 Uiso 0.221(3) 1 calc R U P A 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
S1 C1 1.7296(19) . ?
S1 C3 1.753(2) 3_667 ?
C1 C1 1.357(4) 3_667 ?
C1 C2 1.437(3) . ?
C2 C7 1.385(3) . ?
C2 C3 1.403(3) . ?
C3 C4 1.394(3) . ?
C3 S1 1.753(2) 3_667 ?
C4 C5 1.378(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(3) . ?
C5 C8C 1.545(7) . ?
C5 C8B 1.547(6) . ?
C5 C8 1.548(6) . ?
C6 C7 1.378(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C10 1.530(8) . ?
C8 C9 1.535(7) . ?
C8 C11 1.545(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8B C10B 1.534(8) . ?
C8B C11B 1.534(9) . ?
C8B C9B 1.538(8) . ?
C9B H9D 0.9600 . ?
C9B H9E 0.9600 . ?
C9B H9F 0.9600 . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C8C C10C 1.528(9) . ?
C8C C9C 1.535(9) . ?
C8C C11C 1.540(9) . ?
C9C H9G 0.9600 . ?
C9C H9H 0.9600 . ?
C9C H9I 0.9600 . ?
C10C H10G 0.9600 . ?
C10C H10H 0.9600 . ?
C10C H10I 0.9600 . ?
C11C H11G 0.9600 . ?
C11C H11H 0.9600 . ?
C11C H11I 0.9600 . ?

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
C1 S1 C3 90.49(9) . 3_667 ?
C1 C1 C2 114.6(2) 3_667 . ?
C1 C1 S1 112.60(19) 3_667 . ?
C2 C1 S1 132.83(15) . . ?
C7 C2 C3 118.35(18) . . ?
C7 C2 C1 132.06(19) . . ?
C3 C2 C1 109.59(18) . . ?
C4 C3 C2 120.71(19) . . ?
C4 C3 S1 126.53(16) . 3_667 ?
C2 C3 S1 112.75(15) . 3_667 ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 117.84(19) . . ?
C4 C5 C8C 123.1(6) . . ?
C6 C5 C8C 119.0(6) . . ?
C4 C5 C8B 116.8(4) . . ?
C6 C5 C8B 125.0(4) . . ?
C4 C5 C8 124.0(4) . . ?
C6 C5 C8 118.1(4) . . ?
C7 C6 C5 122.4(2) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C10 C8 C9 110.5(8) . . ?
C10 C8 C11 107.1(7) . . ?
C9 C8 C11 108.2(7) . . ?
C10 C8 C5 109.8(6) . . ?
C9 C8 C5 106.6(6) . . ?
C11 C8 C5 114.6(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10B C8B C11B 109.0(7) . . ?
C10B C8B C9B 108.6(7) . . ?
C11B C8B C9B 109.6(8) . . ?
C10B C8B C5 115.8(6) . . ?
C11B C8B C5 104.1(6) . . ?
C9B C8B C5 109.7(7) . . ?
C8B C9B H9D 109.5 . . ?
C8B C9B H9E 109.5 . . ?
H9D C9B H9E 109.5 . . ?
C8B C9B H9F 109.5 . . ?
H9D C9B H9F 109.5 . . ?
H9E C9B H9F 109.5 . . ?
C8B C10B H10D 109.5 . . ?
C8B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C8B C11B H11D 109.5 . . ?
C8B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C8B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10C C8C C9C 111.6(10) . . ?
C10C C8C C11C 108.4(10) . . ?
C9C C8C C11C 108.9(10) . . ?
C10C C8C C5 111.2(11) . . ?
C9C C8C C5 105.6(12) . . ?
C11C C8C C5 111.1(11) . . ?
C8C C9C H9G 109.5 . . ?
C8C C9C H9H 109.5 . . ?
H9G C9C H9H 109.5 . . ?
C8C C9C H9I 109.5 . . ?
H9G C9C H9I 109.5 . . ?
H9H C9C H9I 109.5 . . ?
C8C C10C H10G 109.5 . . ?
C8C C10C H10H 109.5 . . ?
H10G C10C H10H 109.5 . . ?
C8C C10C H10I 109.5 . . ?
H10G C10C H10I 109.5 . . ?
H10H C10C H10I 109.5 . . ?
C8C C11C H11G 109.5 . . ?
C8C C11C H11H 109.5 . . ?
H11G C11C H11H 109.5 . . ?
C8C C11C H11I 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?

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
C3 S1 C1 C1 -0.2(2) 3_667 . . 3_667 ?
C3 S1 C1 C2 179.7(2) 3_667 . . . ?
C1 C1 C2 C7 179.3(2) 3_667 . . . ?
S1 C1 C2 C7 -0.6(4) . . . . ?
C1 C1 C2 C3 -0.4(3) 3_667 . . . ?
S1 C1 C2 C3 179.74(17) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C3 C4 -178.69(19) . . . . ?
C7 C2 C3 S1 -179.27(17) . . . 3_667 ?
C1 C2 C3 S1 0.5(2) . . . 3_667 ?
C2 C3 C4 C5 0.4(3) . . . . ?
S1 C3 C4 C5 -178.68(17) 3_667 . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C3 C4 C5 C8C 175.7(7) . . . . ?
C3 C4 C5 C8B -175.6(5) . . . . ?
C3 C4 C5 C8 174.6(4) . . . . ?
C4 C5 C6 C7 2.0(4) . . . . ?
C8C C5 C6 C7 -175.9(7) . . . . ?
C8B C5 C6 C7 174.9(5) . . . . ?
C8 C5 C6 C7 -174.9(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C3 C2 C7 C6 -1.7(3) . . . . ?
C1 C2 C7 C6 178.6(2) . . . . ?
C4 C5 C8 C10 -35.8(9) . . . . ?
C6 C5 C8 C10 140.9(7) . . . . ?
C4 C5 C8 C9 83.9(7) . . . . ?
C6 C5 C8 C9 -99.4(7) . . . . ?
C4 C5 C8 C11 -156.3(6) . . . . ?
C6 C5 C8 C11 20.4(8) . . . . ?
C4 C5 C8B C10B 21.6(9) . . . . ?
C6 C5 C8B C10B -151.3(6) . . . . ?
C4 C5 C8B C11B -98.0(7) . . . . ?
C6 C5 C8B C11B 89.1(8) . . . . ?
C4 C5 C8B C9B 144.9(6) . . . . ?
C6 C5 C8B C9B -28.1(9) . . . . ?
C4 C5 C8C C10C -9.8(13) . . . . ?
C6 C5 C8C C10C 168.0(9) . . . . ?
C4 C5 C8C C9C 111.3(9) . . . . ?
C6 C5 C8C C9C -70.8(11) . . . . ?
C4 C5 C8C C11C -130.7(9) . . . . ?
C6 C5 C8C C11C 47.1(12) . . . . ?

_refine_diff_density_max         0.148
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.050

_shelxl_version_number           2014/6



_publ_requested_category         O

_publ_section_references         
; 
Bruker (2014). APEX2. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
Bruker (2014). SAINT, SHELXTL, XCIF, XPREP.  Bruker AXS, Inc., Madison, 
Wisconsin, USA. 
 
Bruker (2014).  SADABS. Bruker AXS, Inc., Madison, Wisconsin, USA. 
 
CrystalMaker (1994).  CrystalMaker, a crystal and molecular structures 
program for Mac and Windows. CrystalMaker Software Ltd., Oxford, England 
(www.crystalmaker.com). 
 
Sheldrick, G.M. (2014) SHELX-2014-3, SHELXS, SHELXL. Gottingen, Germany. 
;

_publ_section_figure_captions    
; 
Figure 1.  SHELXTL (Bruker, 2014) plot showing 35% probability ellipsoids 
for non-H atoms and circles of arbitrary size for H atoms, only the major 
component of disordered sites is shown.  The unlabeled atoms are related 
by the symmetry operator (-x+1, -y+1, -z+2). 
;

_publ_section_exptl_prep         
; 
Crystals were grown from a saturated solution in tetrafin with 10 wt.% 
polystyrene added. 
;

_publ_section_exptl_refinement   
; 
A structural model consisting of one half of the target molecule per 
asymmetric unit was developed.  The t-butyl group is disordered over 
three positions.  The like C-C distances were restrained to be similar 
(esd 0.01Å).  Similar displacement amplitudes (esd 0.01) were imposed 
on disordered sites overlapping by less than the sum of van der Waals 
radii. 
 
Methyl H atom positions, R-CH₃, were optimized by rotation about R-C bonds 
with idealized C-H, R--H and H--H distances.  Remaining H atoms were included 
as riding idealized contributors.  Methyl H atom U's were assigned as 1.5 
times Ueq of the carrier atom; remaining H atom U's were assigned as 1.2 
times carrier Ueq. 
 
The (-3 3 3) reflection was omitted from the final refinement. 
;
_publ_contact_letter             
; 
Please consider this CIF submission for publication as a structural paper 
in Acta Crystallographica E. 
;
_publ_requested_coeditor_name    ?

_publ_section_title              
; 
 ? 
;

_publ_section_abstract           
; 
 ? 
;

_publ_section_comment            
; 
 ? 
;

_publ_section_acknowledgements   
; 
The Materials Chemistry Laboratory at the University of Illinois was 
supported in part by grants NSF CHE 95-03145 and NSF CHE 03-43032 
from the National Science Foundation. 
;


