# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1419703'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H25 Br2 N O2 S2 Si'
_chemical_formula_weight         587.46

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.117(3)
_cell_length_b                   9.2590(18)
_cell_length_c                   16.283(3)
_cell_angle_alpha                86.3520(10)
_cell_angle_beta                 86.1700(10)
_cell_angle_gamma                69.853(3)
_cell_volume                     1286.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2810
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      26.84

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    3.378
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3056
_exptl_absorpt_correction_T_max  0.6678
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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_reflns_number            6569
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4483
_reflns_number_gt                3495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0693P)²+0.8944P] 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         4483
_refine_ls_number_parameters     271
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1221
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.120
_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
Br1 Br 0.34631(4) -0.28479(4) 0.68040(3) 0.05298(11) Uani 1 1 d . . .
Br2 Br 0.90479(5) -0.22859(5) 0.84062(3) 0.06969(14) Uani 1 1 d . . .
Si1 Si 0.71341(10) 0.10258(11) 0.68054(6) 0.0384(2) Uani 1 1 d . . .
S1 S 0.63793(11) -0.32938(11) 0.78133(6) 0.0486(2) Uani 1 1 d . . .
S2 S 0.45009(9) 0.29084(9) 0.54433(6) 0.0387(2) Uani 1 1 d . . .
O1 O -0.0796(3) 0.3618(3) 0.37611(19) 0.0636(8) Uani 1 1 d . . .
O2 O -0.0155(3) 0.5652(3) 0.32674(16) 0.0501(7) Uani 1 1 d . . .
N1 N 0.2904(4) 0.5934(4) 0.4161(3) 0.0679(10) Uani 1 1 d . . .
C5 C 0.4673(3) 0.0379(4) 0.6235(2) 0.0343(8) Uani 1 1 d . . .
C1 C 0.5081(4) -0.2190(4) 0.7095(2) 0.0398(8) Uani 1 1 d . . .
C3 C 0.6740(4) -0.0776(4) 0.7204(2) 0.0402(9) Uani 1 1 d . . .
C12 C 0.1414(4) 0.4013(4) 0.4263(2) 0.0376(8) Uani 1 1 d . . .
C11 C 0.1826(4) 0.2718(4) 0.4752(2) 0.0394(9) Uani 1 1 d . . .
H11A H 0.1173 0.2140 0.4737 0.047 Uiso 1 1 calc R . .
C6 C 0.5425(4) 0.1456(4) 0.6135(2) 0.0354(8) Uani 1 1 d . . .
C13 C 0.2255(4) 0.5062(4) 0.4207(2) 0.0445(9) Uani 1 1 d . . .
C7 C 0.3354(4) 0.0730(4) 0.5757(2) 0.0383(8) Uani 1 1 d . . .
H7A H 0.2731 0.0119 0.5756 0.046 Uiso 1 1 calc R . .
C14 C 0.0038(4) 0.4376(4) 0.3743(2) 0.0427(9) Uani 1 1 d . . .
C15 C -0.1443(4) 0.6109(5) 0.2719(2) 0.0524(11) Uani 1 1 d D . .
H15A H -0.2435 0.6459 0.3032 0.063 Uiso 1 1 calc R . .
H15B H -0.1413 0.5247 0.2401 0.063 Uiso 1 1 calc R . .
C16 C -0.1257(5) 0.7382(6) 0.2162(3) 0.0771(15) Uani 1 1 d D . .
H16A H -0.0247 0.7017 0.1866 0.093 Uiso 1 1 calc R . .
H16B H -0.1273 0.8224 0.2491 0.093 Uiso 1 1 calc R . .
C17 C -0.2527(6) 0.7974(7) 0.1546(3) 0.102(2) Uani 1 1 d D . .
H17A H -0.3541 0.8351 0.1837 0.122 Uiso 1 1 calc R . .
H17B H -0.2515 0.7140 0.1211 0.122 Uiso 1 1 calc R . .
C18 C -0.2269(10) 0.9281(11) 0.0988(6) 0.185(4) Uani 1 1 d DU . .
H18A H -0.1466 0.9530 0.1249 0.222 Uiso 1 1 calc R . .
H18B H -0.1772 0.8787 0.0485 0.222 Uiso 1 1 calc R . .
C19 C -0.3190(15) 1.0545(10) 0.0750(9) 0.296(8) Uani 1 1 d D . .
H19A H -0.3591 1.1117 0.1244 0.355 Uiso 1 1 calc R . .
H19B H -0.4064 1.0333 0.0542 0.355 Uiso 1 1 calc R . .
C20 C -0.2837(14) 1.1630(10) 0.0148(6) 0.197(5) Uani 1 1 d D . .
H20A H -0.1886 1.1073 -0.0163 0.237 Uiso 1 1 calc R . .
H20B H -0.3671 1.1970 -0.0236 0.237 Uiso 1 1 calc R . .
C21 C -0.2650(11) 1.2900(10) 0.0428(5) 0.170(4) Uani 1 1 d D . .
H21A H -0.1762 1.2564 0.0777 0.204 Uiso 1 1 calc R . .
H21B H -0.3568 1.3419 0.0773 0.204 Uiso 1 1 calc R . .
C22 C -0.2407(12) 1.4042(10) -0.0193(6) 0.172(4) Uani 1 1 d D . .
H22A H -0.2422 1.4939 0.0077 0.258 Uiso 1 1 calc R . .
H22B H -0.3227 1.4326 -0.0576 0.258 Uiso 1 1 calc R . .
H22C H -0.1415 1.3602 -0.0484 0.258 Uiso 1 1 calc R . .
C2 C 0.5404(4) -0.0908(4) 0.6825(2) 0.0365(8) Uani 1 1 d . . .
C8 C 0.3088(4) 0.2082(4) 0.5290(2) 0.0357(8) Uani 1 1 d . . .
C10 C 0.6842(5) 0.2381(5) 0.7645(3) 0.0613(11) Uani 1 1 d . . .
H10A H 0.7052 0.3284 0.7430 0.092 Uiso 1 1 calc R . .
H10B H 0.7541 0.1890 0.8074 0.092 Uiso 1 1 calc R . .
H10C H 0.5781 0.2669 0.7864 0.092 Uiso 1 1 calc R . .
C4 C 0.7351(4) -0.1965(4) 0.7741(2) 0.0444(9) Uani 1 1 d . . .
C9 C 0.9086(4) 0.0586(5) 0.6264(3) 0.0595(12) Uani 1 1 d . . .
H9A H 0.9238 0.1530 0.6074 0.089 Uiso 1 1 calc R . .
H9B H 0.9146 -0.0029 0.5802 0.089 Uiso 1 1 calc R . .
H9C H 0.9883 0.0031 0.6636 0.089 Uiso 1 1 calc R . .


_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
Br1 C1 1.877(4) . ?
Br2 C4 1.876(4) . ?
Si1 C9 1.857(4) . ?
Si1 C10 1.858(4) . ?
Si1 C6 1.876(3) . ?
Si1 C3 1.892(4) . ?
S1 C1 1.735(3) . ?
S1 C4 1.741(4) . ?
S2 C6 1.715(3) . ?
S2 C8 1.747(3) . ?
O1 C14 1.198(5) . ?
O2 C14 1.336(4) . ?
O2 C15 1.452(4) . ?
N1 C13 1.150(5) . ?
C5 C6 1.388(5) . ?
C5 C7 1.408(5) . ?
C5 C2 1.477(4) . ?
C1 C2 1.359(5) . ?
C3 C4 1.344(5) . ?
C3 C2 1.446(5) . ?
C12 C11 1.350(5) . ?
C12 C13 1.426(5) . ?
C12 C14 1.489(5) . ?
C11 C8 1.428(5) . ?
C11 H11A 0.9300 . ?
C7 C8 1.378(5) . ?
C7 H7A 0.9300 . ?
C15 C16 1.490(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.515(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.541(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.239(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.459(11) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.355(11) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.478(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C9 Si1 C10 112.3(2) . . ?
C9 Si1 C6 116.29(19) . . ?
C10 Si1 C6 114.79(17) . . ?
C9 Si1 C3 112.26(17) . . ?
C10 Si1 C3 110.81(18) . . ?
C6 Si1 C3 88.00(15) . . ?
C1 S1 C4 90.05(17) . . ?
C6 S2 C8 92.07(16) . . ?
C14 O2 C15 116.9(3) . . ?
C6 C5 C7 113.7(3) . . ?
C6 C5 C2 113.9(3) . . ?
C7 C5 C2 132.4(3) . . ?
C2 C1 S1 112.3(3) . . ?
C2 C1 Br1 128.8(3) . . ?
S1 C1 Br1 118.91(19) . . ?
C4 C3 C2 111.2(3) . . ?
C4 C3 Si1 137.8(3) . . ?
C2 C3 Si1 110.9(2) . . ?
C11 C12 C13 122.9(3) . . ?
C11 C12 C14 119.6(3) . . ?
C13 C12 C14 117.5(3) . . ?
C12 C11 C8 131.3(3) . . ?
C12 C11 H11A 114.4 . . ?
C8 C11 H11A 114.4 . . ?
C5 C6 S2 110.8(2) . . ?
C5 C6 Si1 113.6(2) . . ?
S2 C6 Si1 135.5(2) . . ?
N1 C13 C12 178.5(4) . . ?
C8 C7 C5 112.5(3) . . ?
C8 C7 H7A 123.8 . . ?
C5 C7 H7A 123.8 . . ?
O1 C14 O2 124.6(3) . . ?
O1 C14 C12 123.6(3) . . ?
O2 C14 C12 111.8(3) . . ?
O2 C15 C16 106.9(3) . . ?
O2 C15 H15A 110.3 . . ?
C16 C15 H15A 110.3 . . ?
O2 C15 H15B 110.3 . . ?
C16 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
C15 C16 C17 112.7(4) . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
C17 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C16 C17 C18 110.3(6) . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17B 109.6 . . ?
C18 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 131.5(9) . . ?
C19 C18 H18A 104.4 . . ?
C17 C18 H18A 104.4 . . ?
C19 C18 H18B 104.4 . . ?
C17 C18 H18B 104.4 . . ?
H18A C18 H18B 105.6 . . ?
C18 C19 C20 126.4(11) . . ?
C18 C19 H19A 105.7 . . ?
C20 C19 H19A 105.7 . . ?
C18 C19 H19B 105.7 . . ?
C20 C19 H19B 105.7 . . ?
H19A C19 H19B 106.2 . . ?
C21 C20 C19 118.1(10) . . ?
C21 C20 H20A 107.8 . . ?
C19 C20 H20A 107.8 . . ?
C21 C20 H20B 107.8 . . ?
C19 C20 H20B 107.8 . . ?
H20A C20 H20B 107.1 . . ?
C20 C21 C22 117.4(9) . . ?
C20 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
C20 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 C2 C3 112.8(3) . . ?
C1 C2 C5 133.6(3) . . ?
C3 C2 C5 113.6(3) . . ?
C7 C8 C11 124.4(3) . . ?
C7 C8 S2 111.0(2) . . ?
C11 C8 S2 124.7(3) . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C4 S1 113.7(3) . . ?
C3 C4 Br2 127.4(3) . . ?
S1 C4 Br2 119.0(2) . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C4 S1 C1 C2 0.4(3) . . . . ?
C4 S1 C1 Br1 -178.8(2) . . . . ?
C9 Si1 C3 C4 62.0(5) . . . . ?
C10 Si1 C3 C4 -64.5(5) . . . . ?
C6 Si1 C3 C4 179.7(4) . . . . ?
C9 Si1 C3 C2 -118.1(3) . . . . ?
C10 Si1 C3 C2 115.4(3) . . . . ?
C6 Si1 C3 C2 -0.4(3) . . . . ?
C13 C12 C11 C8 -0.7(6) . . . . ?
C14 C12 C11 C8 178.4(3) . . . . ?
C7 C5 C6 S2 -0.3(4) . . . . ?
C2 C5 C6 S2 -179.8(2) . . . . ?
C7 C5 C6 Si1 177.6(2) . . . . ?
C2 C5 C6 Si1 -1.9(4) . . . . ?
C8 S2 C6 C5 0.4(3) . . . . ?
C8 S2 C6 Si1 -176.8(3) . . . . ?
C9 Si1 C6 C5 115.3(3) . . . . ?
C10 Si1 C6 C5 -110.7(3) . . . . ?
C3 Si1 C6 C5 1.4(3) . . . . ?
C9 Si1 C6 S2 -67.5(3) . . . . ?
C10 Si1 C6 S2 66.5(3) . . . . ?
C3 Si1 C6 S2 178.5(3) . . . . ?
C11 C12 C13 N1 -144(16) . . . . ?
C14 C12 C13 N1 37(17) . . . . ?
C6 C5 C7 C8 -0.1(4) . . . . ?
C2 C5 C7 C8 179.4(3) . . . . ?
C15 O2 C14 O1 -2.0(5) . . . . ?
C15 O2 C14 C12 178.8(3) . . . . ?
C11 C12 C14 O1 4.0(6) . . . . ?
C13 C12 C14 O1 -176.9(4) . . . . ?
C11 C12 C14 O2 -176.8(3) . . . . ?
C13 C12 C14 O2 2.4(5) . . . . ?
C14 O2 C15 C16 -170.7(3) . . . . ?
O2 C15 C16 C17 179.7(4) . . . . ?
C15 C16 C17 C18 -179.9(6) . . . . ?
C16 C17 C18 C19 -135.8(15) . . . . ?
C17 C18 C19 C20 -173.0(11) . . . . ?
C18 C19 C20 C21 -104.1(17) . . . . ?
C19 C20 C21 C22 -175.7(10) . . . . ?
S1 C1 C2 C3 -0.3(4) . . . . ?
Br1 C1 C2 C3 178.9(3) . . . . ?
S1 C1 C2 C5 -179.7(3) . . . . ?
Br1 C1 C2 C5 -0.5(6) . . . . ?
C4 C3 C2 C1 -0.1(4) . . . . ?
Si1 C3 C2 C1 179.9(3) . . . . ?
C4 C3 C2 C5 179.4(3) . . . . ?
Si1 C3 C2 C5 -0.5(4) . . . . ?
C6 C5 C2 C1 -179.0(4) . . . . ?
C7 C5 C2 C1 1.5(7) . . . . ?
C6 C5 C2 C3 1.6(4) . . . . ?
C7 C5 C2 C3 -177.9(3) . . . . ?
C5 C7 C8 C11 -179.6(3) . . . . ?
C5 C7 C8 S2 0.4(4) . . . . ?
C12 C11 C8 C7 179.9(4) . . . . ?
C12 C11 C8 S2 -0.1(6) . . . . ?
C6 S2 C8 C7 -0.5(3) . . . . ?
C6 S2 C8 C11 179.5(3) . . . . ?
C2 C3 C4 S1 0.5(4) . . . . ?
Si1 C3 C4 S1 -179.6(3) . . . . ?
C2 C3 C4 Br2 -178.1(3) . . . . ?
Si1 C3 C4 Br2 1.8(6) . . . . ?
C1 S1 C4 C3 -0.5(3) . . . . ?
C1 S1 C4 Br2 178.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1419704'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H26 N2 S2 Si3'
_chemical_formula_weight         442.82

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   12.979(10)
_cell_length_b                   12.411(9)
_cell_length_c                   15.532(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.684(15)
_cell_angle_gamma                90.00
_cell_volume                     2499(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2180
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      21.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8984
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            12484
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4405
_reflns_number_gt                2666
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_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)+(0.0595P)²+0.0795P] 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         4405
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1276
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_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
S1 S 0.82917(6) 0.87283(6) -0.16815(5) 0.0584(2) Uani 1 1 d . . .
S2 S 0.60732(6) 1.11568(5) 0.13960(4) 0.0579(2) Uani 1 1 d . . .
Si1 Si 0.94676(6) 1.08304(7) -0.20946(5) 0.0588(2) Uani 1 1 d . . .
Si2 Si 0.71393(6) 0.70777(6) -0.06063(6) 0.0606(2) Uani 1 1 d . . .
Si3 Si 0.76694(6) 1.16597(6) -0.01797(5) 0.0526(2) Uani 1 1 d . . .
N1 N 0.3096(2) 0.8831(2) 0.35195(17) 0.0859(9) Uani 1 1 d . . .
C7 C 0.74537(19) 0.85139(19) -0.08564(15) 0.0473(7) Uani 1 1 d . . .
C5 C 0.78792(19) 1.03951(19) -0.08119(15) 0.0445(7) Uani 1 1 d . . .
C19 C 0.4398(2) 1.1052(2) 0.27962(18) 0.0626(8) Uani 1 1 d . . .
C4 C 0.8468(2) 1.0083(2) -0.14889(16) 0.0494(7) Uani 1 1 d . . .
C18 C 0.43120(19) 0.9946(2) 0.26034(16) 0.0488(7) Uani 1 1 d . . .
C16 C 0.8855(2) 1.2206(3) 0.03552(19) 0.0807(10) Uani 1 1 d . . .
H16A H 0.9243 1.2589 -0.0058 0.121 Uiso 1 1 calc R . .
H16B H 0.9264 1.1626 0.0595 0.121 Uiso 1 1 calc R . .
H16C H 0.8676 1.2689 0.0807 0.121 Uiso 1 1 calc R . .
C3 C 0.9123(3) 1.2280(2) -0.21852(19) 0.0863(11) Uani 1 1 d . . .
H3A H 0.8473 1.2353 -0.2501 0.129 Uiso 1 1 calc R . .
H3B H 0.9647 1.2656 -0.2482 0.129 Uiso 1 1 calc R . .
H3C H 0.9070 1.2580 -0.1619 0.129 Uiso 1 1 calc R . .
C20 C 0.3622(2) 0.9337(2) 0.31108(18) 0.0586(8) Uani 1 1 d . . .
C13 C 0.6012(2) 0.92355(19) 0.07804(16) 0.0522(7) Uani 1 1 d . . .
H13A H 0.5858 0.8511 0.0694 0.063 Uiso 1 1 calc R . .
C12 C 0.6813(2) 1.08783(19) 0.05428(16) 0.0506(7) Uani 1 1 d . . .
C6 C 0.73089(18) 0.95040(19) -0.04626(15) 0.0439(7) Uani 1 1 d . . .
C1 C 0.9543(2) 1.0207(2) -0.31771(17) 0.0682(9) Uani 1 1 d . . .
H1A H 0.9732 0.9462 -0.3114 0.102 Uiso 1 1 calc R . .
H1B H 1.0052 1.0576 -0.3495 0.102 Uiso 1 1 calc R . .
H1C H 0.8884 1.0260 -0.3481 0.102 Uiso 1 1 calc R . .
C15 C 0.6939(2) 1.2756(2) -0.07420(19) 0.0770(10) Uani 1 1 d . . .
H15A H 0.7388 1.3142 -0.1107 0.116 Uiso 1 1 calc R . .
H15B H 0.6673 1.3240 -0.0325 0.116 Uiso 1 1 calc R . .
H15C H 0.6377 1.2453 -0.1086 0.116 Uiso 1 1 calc R . .
N2 N 0.4462(2) 1.1938(2) 0.29687(19) 0.1034(10) Uani 1 1 d . . .
C17 C 0.4846(2) 0.94433(19) 0.19919(16) 0.0533(7) Uani 1 1 d . . .
H17A H 0.4713 0.8710 0.1935 0.064 Uiso 1 1 calc R . .
C2 C 1.0724(3) 1.0685(3) -0.1485(2) 0.1142(15) Uani 1 1 d . . .
H2A H 1.0905 0.9936 -0.1444 0.171 Uiso 1 1 calc R . .
H2B H 1.0672 1.0978 -0.0917 0.171 Uiso 1 1 calc R . .
H2C H 1.1247 1.1066 -0.1780 0.171 Uiso 1 1 calc R . .
C14 C 0.5585(2) 0.98587(19) 0.14165(16) 0.0500(7) Uani 1 1 d . . .
C11 C 0.67000(19) 0.98137(19) 0.02809(15) 0.0466(7) Uani 1 1 d . . .
C10 C 0.5755(2) 0.6771(2) -0.0515(2) 0.0773(10) Uani 1 1 d . . .
H10A H 0.5490 0.7175 -0.0047 0.116 Uiso 1 1 calc R . .
H10B H 0.5670 0.6015 -0.0409 0.116 Uiso 1 1 calc R . .
H10C H 0.5384 0.6964 -0.1042 0.116 Uiso 1 1 calc R . .
C8 C 0.7580(3) 0.6241(3) -0.1512(3) 0.1380(16) Uani 1 1 d . . .
H8A H 0.7217 0.6454 -0.2037 0.207 Uiso 1 1 calc R . .
H8B H 0.7443 0.5496 -0.1398 0.207 Uiso 1 1 calc R . .
H8C H 0.8307 0.6342 -0.1567 0.207 Uiso 1 1 calc R . .
C9 C 0.7833(3) 0.6726(3) 0.0420(3) 0.1376(17) Uani 1 1 d . . .
H9A H 0.7593 0.7175 0.0872 0.206 Uiso 1 1 calc R . .
H9B H 0.8559 0.6837 0.0366 0.206 Uiso 1 1 calc R . .
H9C H 0.7707 0.5984 0.0554 0.206 Uiso 1 1 calc R . .


_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 C4 1.721(3) . ?
S1 C7 1.740(3) . ?
S2 C12 1.708(3) . ?
S2 C14 1.732(3) . ?
Si1 C2 1.856(4) . ?
Si1 C1 1.858(3) . ?
Si1 C3 1.858(3) . ?
Si1 C4 1.882(3) . ?
Si2 C9 1.845(4) . ?
Si2 C10 1.849(3) . ?
Si2 C8 1.860(4) . ?
Si2 C7 1.873(3) . ?
Si3 C16 1.844(3) . ?
Si3 C15 1.853(3) . ?
Si3 C5 1.878(3) . ?
Si3 C12 1.885(3) . ?
N1 C20 1.143(3) . ?
C7 C6 1.389(3) . ?
C5 C4 1.384(3) . ?
C5 C6 1.450(3) . ?
C19 N2 1.134(3) . ?
C19 C18 1.408(4) . ?
C18 C17 1.354(3) . ?
C18 C20 1.435(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C13 C14 1.390(3) . ?
C13 C11 1.407(3) . ?
C13 H13A 0.9300 . ?
C12 C11 1.388(3) . ?
C6 C11 1.480(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C14 1.437(3) . ?
C17 H17A 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 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
C4 S1 C7 95.97(12) . . ?
C12 S2 C14 92.60(12) . . ?
C2 Si1 C1 109.80(16) . . ?
C2 Si1 C3 109.60(17) . . ?
C1 Si1 C3 110.95(14) . . ?
C2 Si1 C4 107.89(14) . . ?
C1 Si1 C4 108.29(13) . . ?
C3 Si1 C4 110.24(13) . . ?
C9 Si2 C10 108.79(17) . . ?
C9 Si2 C8 111.5(2) . . ?
C10 Si2 C8 106.11(16) . . ?
C9 Si2 C7 107.56(15) . . ?
C10 Si2 C7 115.70(12) . . ?
C8 Si2 C7 107.27(14) . . ?
C16 Si3 C15 109.88(15) . . ?
C16 Si3 C5 113.88(13) . . ?
C15 Si3 C5 116.78(13) . . ?
C16 Si3 C12 115.11(14) . . ?
C15 Si3 C12 110.80(14) . . ?
C5 Si3 C12 89.16(12) . . ?
C6 C7 S1 106.92(17) . . ?
C6 C7 Si2 135.65(19) . . ?
S1 C7 Si2 116.62(13) . . ?
C4 C5 C6 112.4(2) . . ?
C4 C5 Si3 136.88(19) . . ?
C6 C5 Si3 110.66(17) . . ?
N2 C19 C18 178.6(3) . . ?
C5 C4 S1 109.38(18) . . ?
C5 C4 Si1 131.29(19) . . ?
S1 C4 Si1 118.93(14) . . ?
C17 C18 C19 124.1(2) . . ?
C17 C18 C20 119.7(2) . . ?
C19 C18 C20 116.2(2) . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C20 C18 178.0(3) . . ?
C14 C13 C11 113.1(2) . . ?
C14 C13 H13A 123.4 . . ?
C11 C13 H13A 123.4 . . ?
C11 C12 S2 111.40(18) . . ?
C11 C12 Si3 111.84(18) . . ?
S2 C12 Si3 136.60(15) . . ?
C7 C6 C5 115.3(2) . . ?
C7 C6 C11 131.4(2) . . ?
C5 C6 C11 113.2(2) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C17 C14 130.5(2) . . ?
C18 C17 H17A 114.7 . . ?
C14 C17 H17A 114.7 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C14 C17 122.8(2) . . ?
C13 C14 S2 110.24(18) . . ?
C17 C14 S2 126.92(18) . . ?
C12 C11 C13 112.6(2) . . ?
C12 C11 C6 115.0(2) . . ?
C13 C11 C6 132.4(2) . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 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
C4 S1 C7 C6 1.4(2) . . . . ?
C4 S1 C7 Si2 -169.87(15) . . . . ?
C9 Si2 C7 C6 -61.7(3) . . . . ?
C10 Si2 C7 C6 60.1(3) . . . . ?
C8 Si2 C7 C6 178.3(3) . . . . ?
C9 Si2 C7 S1 106.4(2) . . . . ?
C10 Si2 C7 S1 -131.80(17) . . . . ?
C8 Si2 C7 S1 -13.6(2) . . . . ?
C16 Si3 C5 C4 -58.2(3) . . . . ?
C15 Si3 C5 C4 71.6(3) . . . . ?
C12 Si3 C5 C4 -175.5(3) . . . . ?
C16 Si3 C5 C6 117.80(19) . . . . ?
C15 Si3 C5 C6 -112.4(2) . . . . ?
C12 Si3 C5 C6 0.57(19) . . . . ?
C6 C5 C4 S1 0.8(3) . . . . ?
Si3 C5 C4 S1 176.78(19) . . . . ?
C6 C5 C4 Si1 -171.7(2) . . . . ?
Si3 C5 C4 Si1 4.3(4) . . . . ?
C7 S1 C4 C5 -1.3(2) . . . . ?
C7 S1 C4 Si1 172.26(15) . . . . ?
C2 Si1 C4 C5 85.2(3) . . . . ?
C1 Si1 C4 C5 -156.0(2) . . . . ?
C3 Si1 C4 C5 -34.4(3) . . . . ?
C2 Si1 C4 S1 -86.7(2) . . . . ?
C1 Si1 C4 S1 32.1(2) . . . . ?
C3 Si1 C4 S1 153.66(16) . . . . ?
N2 C19 C18 C17 -151(13) . . . . ?
N2 C19 C18 C20 28(14) . . . . ?
C17 C18 C20 N1 49(9) . . . . ?
C19 C18 C20 N1 -130(9) . . . . ?
C14 S2 C12 C11 -0.6(2) . . . . ?
C14 S2 C12 Si3 174.3(2) . . . . ?
C16 Si3 C12 C11 -118.3(2) . . . . ?
C15 Si3 C12 C11 116.3(2) . . . . ?
C5 Si3 C12 C11 -2.2(2) . . . . ?
C16 Si3 C12 S2 66.8(3) . . . . ?
C15 Si3 C12 S2 -58.6(3) . . . . ?
C5 Si3 C12 S2 -177.1(2) . . . . ?
S1 C7 C6 C5 -1.2(3) . . . . ?
Si2 C7 C6 C5 167.6(2) . . . . ?
S1 C7 C6 C11 -178.6(2) . . . . ?
Si2 C7 C6 C11 -9.7(5) . . . . ?
C4 C5 C6 C7 0.3(3) . . . . ?
Si3 C5 C6 C7 -176.76(18) . . . . ?
C4 C5 C6 C11 178.1(2) . . . . ?
Si3 C5 C6 C11 1.1(3) . . . . ?
C19 C18 C17 C14 -0.1(5) . . . . ?
C20 C18 C17 C14 -178.9(3) . . . . ?
C11 C13 C14 C17 178.7(2) . . . . ?
C11 C13 C14 S2 -1.3(3) . . . . ?
C18 C17 C14 C13 -175.4(3) . . . . ?
C18 C17 C14 S2 4.6(4) . . . . ?
C12 S2 C14 C13 1.1(2) . . . . ?
C12 S2 C14 C17 -178.9(2) . . . . ?
S2 C12 C11 C13 -0.1(3) . . . . ?
Si3 C12 C11 C13 -176.29(18) . . . . ?
S2 C12 C11 C6 179.51(18) . . . . ?
Si3 C12 C11 C6 3.3(3) . . . . ?
C14 C13 C11 C12 0.9(3) . . . . ?
C14 C13 C11 C6 -178.6(3) . . . . ?
C7 C6 C11 C12 174.5(3) . . . . ?
C5 C6 C11 C12 -2.9(3) . . . . ?
C7 C6 C11 C13 -6.0(5) . . . . ?
C5 C6 C11 C13 176.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.055
