# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_z1
_database_code_depnum_ccdc_archive 'CCDC 1504784'
_audit_update_record             
;
2016-09-18 deposited with the CCDC.
2016-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H36 S4'
_chemical_formula_sum            'C30 H36 S4'
_chemical_formula_weight         524.83

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'

_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                   9.0286(14)
_cell_length_b                   9.0591(15)
_cell_length_c                   9.4956(15)
_cell_angle_alpha                81.785(2)
_cell_angle_beta                 73.648(2)
_cell_angle_gamma                66.336(2)
_cell_volume                     682.18(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2841
_cell_measurement_theta_min      2.2365
_cell_measurement_theta_max      27.9926

_exptl_crystal_description       unknown
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3528
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2352
_reflns_number_gt                2123
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0684P)²+0.1373P] 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_number_reflns         2352
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.1112
_refine_ls_wR_factor_gt          0.0995
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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
S1 S 0.32456(5) 1.00207(5) 0.17418(5) 0.03049(18) Uani 1 1 d . . .
S2 S 0.06290(6) 0.66067(6) 0.04523(6) 0.03778(19) Uani 1 1 d . . .
C1 C 0.5187(2) 1.1260(2) 0.2651(2) 0.0316(4) Uani 1 1 d . . .
H1A H 0.4152 1.1980 0.3252 0.038 Uiso 1 1 calc R . .
H1B H 0.5435 1.1822 0.1721 0.038 Uiso 1 1 calc R . .
C2 C 0.6886(2) 1.2373(2) 0.3593(2) 0.0336(4) Uani 1 1 d . . .
H2A H 0.7101 1.2908 0.2641 0.040 Uiso 1 1 calc R . .
H2B H 0.5893 1.3119 0.4217 0.040 Uiso 1 1 calc R . .
C3 C 0.4943(2) 0.9791(2) 0.23714(18) 0.0285(4) Uani 1 1 d . . .
C4 C 0.5277(2) 0.7168(2) 0.2085(2) 0.0360(4) Uani 1 1 d . . .
H4 H 0.5806 0.6051 0.2112 0.043 Uiso 1 1 calc R . .
C5 C 0.2829(2) 0.7218(2) 0.12477(19) 0.0297(4) Uani 1 1 d . . .
C6 C 0.0740(2) 0.9641(2) 0.01648(19) 0.0302(4) Uani 1 1 d . . .
H6 H 0.1362 1.0271 0.0077 0.036 Uiso 1 1 calc R . .
C7 C 0.3821(2) 0.7957(2) 0.16435(19) 0.0285(4) Uani 1 1 d . . .
C8 C 0.5902(2) 0.8201(2) 0.2495(2) 0.0362(4) Uani 1 1 d . . .
H8 H 0.6875 0.7828 0.2818 0.043 Uiso 1 1 calc R . .
C9 C 0.1464(2) 0.7975(2) 0.06448(19) 0.0299(4) Uani 1 1 d . . .
C10 C 0.6579(2) 1.0885(2) 0.34121(19) 0.0308(4) Uani 1 1 d . . .
H10A H 0.7600 1.0110 0.2847 0.037 Uiso 1 1 calc R . .
H10B H 0.6295 1.0393 0.4373 0.037 Uiso 1 1 calc R . .
C11 C 0.8358(2) 1.1946(2) 0.4264(2) 0.0347(4) Uani 1 1 d . . .
H11A H 0.8108 1.1456 0.5232 0.042 Uiso 1 1 calc R . .
H11B H 0.9325 1.1145 0.3667 0.042 Uiso 1 1 calc R . .
C12 C 0.8809(3) 1.3351(3) 0.4405(3) 0.0456(5) Uani 1 1 d . . .
H12A H 0.7849 1.4165 0.4995 0.055 Uiso 1 1 calc R . .
H12B H 0.9097 1.3831 0.3439 0.055 Uiso 1 1 calc R . .
C13 C 0.2112(3) 0.5047(2) 0.1151(2) 0.0417(5) Uani 1 1 d . . .
H13 H 0.2175 0.3988 0.1262 0.050 Uiso 1 1 calc R . .
C14 C 0.3170(2) 0.5533(2) 0.1517(2) 0.0372(5) Uani 1 1 d . . .
H14 H 0.4048 0.4837 0.1912 0.045 Uiso 1 1 calc R . .
C15 C 1.0268(3) 1.2821(3) 0.5111(3) 0.0478(5) Uani 1 1 d . . .
H15A H 0.9958 1.2414 0.6093 0.072 Uiso 1 1 calc R . .
H15B H 1.0558 1.3725 0.5138 0.072 Uiso 1 1 calc R . .
H15C H 1.1209 1.1989 0.4547 0.072 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
S1 0.0284(3) 0.0240(3) 0.0412(3) 0.00122(19) -0.0178(2) -0.0067(2)
S2 0.0374(3) 0.0334(3) 0.0503(3) -0.0009(2) -0.0192(2) -0.0158(2)
C1 0.0293(9) 0.0307(10) 0.0373(10) 0.0019(8) -0.0137(7) -0.0112(8)
C2 0.0355(10) 0.0327(10) 0.0366(10) 0.0018(8) -0.0137(8) -0.0146(8)
C3 0.0252(8) 0.0313(10) 0.0296(9) -0.0003(7) -0.0106(7) -0.0091(7)
C4 0.0322(10) 0.0235(9) 0.0505(11) -0.0018(8) -0.0200(8) -0.0020(8)
C5 0.0291(9) 0.0276(9) 0.0316(9) -0.0027(7) -0.0079(7) -0.0089(7)
C6 0.0310(9) 0.0311(9) 0.0329(9) 0.0008(7) -0.0128(7) -0.0137(7)
C7 0.0272(9) 0.0255(9) 0.0314(9) -0.0017(7) -0.0100(7) -0.0065(7)
C8 0.0292(9) 0.0333(11) 0.0459(11) 0.0000(8) -0.0194(8) -0.0055(8)
C9 0.0290(9) 0.0310(10) 0.0326(9) -0.0013(7) -0.0097(7) -0.0127(8)
C10 0.0299(9) 0.0331(10) 0.0329(9) 0.0014(7) -0.0112(7) -0.0141(8)
C11 0.0344(10) 0.0351(11) 0.0396(10) 0.0002(8) -0.0153(8) -0.0144(8)
C12 0.0499(13) 0.0331(12) 0.0645(14) 0.0018(10) -0.0301(11) -0.0171(10)
C13 0.0430(11) 0.0274(10) 0.0570(12) -0.0010(9) -0.0184(9) -0.0120(9)
C14 0.0368(10) 0.0259(10) 0.0489(11) 0.0000(8) -0.0178(8) -0.0075(8)
C15 0.0452(12) 0.0414(12) 0.0692(14) -0.0070(10) -0.0294(11) -0.0170(10)

_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 C3 1.7240(17) . ?
S1 C7 1.7366(18) . ?
S2 C13 1.716(2) . ?
S2 C9 1.7409(18) . ?
C1 C3 1.504(3) . ?
C1 C10 1.521(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C11 1.521(3) . ?
C2 C10 1.522(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.359(3) . ?
C4 C7 1.373(3) . ?
C4 C8 1.412(3) . ?
C4 H4 0.9300 . ?
C5 C9 1.387(3) . ?
C5 C14 1.430(3) . ?
C5 C7 1.461(3) . ?
C6 C6 1.337(4) 2_575 ?
C6 C9 1.446(3) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.516(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C15 1.521(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.340(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C3 S1 C7 93.33(8) . . ?
C13 S2 C9 91.77(9) . . ?
C3 C1 C10 113.76(15) . . ?
C3 C1 H1A 108.8 . . ?
C10 C1 H1A 108.8 . . ?
C3 C1 H1B 108.8 . . ?
C10 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C11 C2 C10 111.80(15) . . ?
C11 C2 H2A 109.3 . . ?
C10 C2 H2A 109.3 . . ?
C11 C2 H2B 109.3 . . ?
C10 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C1 130.27(17) . . ?
C8 C3 S1 110.17(14) . . ?
C1 C3 S1 119.54(13) . . ?
C7 C4 C8 114.18(17) . . ?
C7 C4 H4 122.9 . . ?
C8 C4 H4 122.9 . . ?
C9 C5 C14 111.35(17) . . ?
C9 C5 C7 127.61(17) . . ?
C14 C5 C7 121.00(17) . . ?
C6 C6 C9 126.0(2) 2_575 . ?
C6 C6 H6 117.0 2_575 . ?
C9 C6 H6 117.0 . . ?
C4 C7 C5 126.71(17) . . ?
C4 C7 S1 108.81(14) . . ?
C5 C7 S1 124.36(14) . . ?
C3 C8 C4 113.51(17) . . ?
C3 C8 H8 123.2 . . ?
C4 C8 H8 123.2 . . ?
C5 C9 C6 129.30(17) . . ?
C5 C9 S2 110.80(14) . . ?
C6 C9 S2 119.88(13) . . ?
C1 C10 C2 113.01(15) . . ?
C1 C10 H10A 109.0 . . ?
C2 C10 H10A 109.0 . . ?
C1 C10 H10B 109.0 . . ?
C2 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C12 C11 C2 115.18(16) . . ?
C12 C11 H11A 108.5 . . ?
C2 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C2 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 C15 111.61(17) . . ?
C11 C12 H12A 109.3 . . ?
C15 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C15 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 S2 112.04(16) . . ?
C14 C13 H13 124.0 . . ?
S2 C13 H13 124.0 . . ?
C13 C14 C5 114.03(18) . . ?
C13 C14 H14 123.0 . . ?
C5 C14 H14 123.0 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.077
