# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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.
#
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_bunge01_0m_a
_audit_creation_date             2013-10-21
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-3
_chemical_name_common            
2,6-bis-(2-n-heptylthien-5-yl)dithieno[3,2-b:2',3'-d]thiophene

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C30 H36 S5'
_chemical_formula_sum            'C30 H36 S5'
_chemical_formula_weight         556.89
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3219(8)
_cell_length_b                   5.5128(3)
_cell_length_c                   35.1522(19)
_cell_angle_alpha                90
_cell_angle_beta                 91.371(3)
_cell_angle_gamma                90
_cell_volume                     2774.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.2528
_exptl_absorpt_correction_T_min  0.2159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1120 before and 0.0966 after correction.
The Ratio of minimum to maximum transmission is 0.8540.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            30194
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         2.220
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4584
_reflns_number_total             4916
_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.
;
_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  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4916
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+2.7365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1095
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B),
  C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C13(H13), C18(H18), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
S1 S 0.57104(4) 0.89532(9) 0.93242(2) 0.01423(15) Uani 1 1 d . . . . .
S2 S 0.65739(3) 0.60602(9) 0.82235(2) 0.01201(14) Uani 1 1 d . . . . .
S3 S 0.52658(4) 1.18357(9) 0.76530(2) 0.01668(15) Uani 1 1 d . . . . .
S4 S 0.66882(4) 0.62279(9) 0.71112(2) 0.01290(14) Uani 1 1 d . . . . .
S5 S 0.58666(4) 0.93156(9) 0.60002(2) 0.01321(14) Uani 1 1 d . . . . .
C1 C 0.66058(18) 0.3553(5) 1.21588(6) 0.0285(6) Uani 1 1 d . . . . .
H1A H 0.6762 0.5219 1.2234 0.043 Uiso 1 1 calc R U . . .
H1B H 0.6970 0.2414 1.2316 0.043 Uiso 1 1 calc R U . . .
H1C H 0.5938 0.3267 1.2194 0.043 Uiso 1 1 calc R U . . .
C2 C 0.68335(18) 0.3181(5) 1.17432(7) 0.0280(6) Uani 1 1 d . . . . .
H2A H 0.7513 0.3414 1.1713 0.034 Uiso 1 1 calc R U . . .
H2B H 0.6684 0.1485 1.1672 0.034 Uiso 1 1 calc R U . . .
C3 C 0.63137(15) 0.4871(4) 1.14714(6) 0.0158(4) Uani 1 1 d . . . . .
H3A H 0.6454 0.6571 1.1543 0.019 Uiso 1 1 calc R U . . .
H3B H 0.5633 0.4616 1.1496 0.019 Uiso 1 1 calc R U . . .
C4 C 0.65760(15) 0.4467(4) 1.10582(6) 0.0179(5) Uani 1 1 d . . . . .
H4A H 0.7261 0.4638 1.1038 0.021 Uiso 1 1 calc R U . . .
H4B H 0.6411 0.2784 1.0985 0.021 Uiso 1 1 calc R U . . .
C5 C 0.61054(15) 0.6194(4) 1.07778(6) 0.0153(4) Uani 1 1 d . . . . .
H5A H 0.6275 0.7880 1.0848 0.018 Uiso 1 1 calc R U . . .
H5B H 0.5420 0.6032 1.0797 0.018 Uiso 1 1 calc R U . . .
C6 C 0.63781(15) 0.5730(4) 1.03658(6) 0.0155(4) Uani 1 1 d . . . . .
H6A H 0.7064 0.5883 1.0346 0.019 Uiso 1 1 calc R U . . .
H6B H 0.6204 0.4049 1.0295 0.019 Uiso 1 1 calc R U . . .
C7 C 0.59066(15) 0.7485(4) 1.00870(6) 0.0159(4) Uani 1 1 d . . . . .
H7A H 0.5222 0.7397 1.0119 0.019 Uiso 1 1 calc R U . . .
H7B H 0.6108 0.9156 1.0151 0.019 Uiso 1 1 calc R U . . .
C8 C 0.61184(14) 0.6994(4) 0.96780(6) 0.0127(4) Uani 1 1 d . . . . .
C9 C 0.65853(14) 0.5109(4) 0.95204(6) 0.0146(4) Uani 1 1 d . . . . .
H9 H 0.6864 0.3841 0.9667 0.018 Uiso 1 1 calc R U . . .
C10 C 0.66178(14) 0.5209(4) 0.91179(6) 0.0134(4) Uani 1 1 d . . . . .
H10 H 0.6916 0.4014 0.8969 0.016 Uiso 1 1 calc R U . . .
C11 C 0.61771(14) 0.7198(4) 0.89658(6) 0.0112(4) Uani 1 1 d . . . . .
C12 C 0.60733(14) 0.7919(3) 0.85690(6) 0.0112(4) Uani 1 1 d . . . . .
C13 C 0.56313(14) 0.9884(4) 0.84120(6) 0.0138(4) Uani 1 1 d . . . . .
H13 H 0.5325 1.1097 0.8555 0.017 Uiso 1 1 calc R U . . .
C14 C 0.56845(14) 0.9900(4) 0.80091(6) 0.0132(4) Uani 1 1 d . . . . .
C15 C 0.61739(14) 0.7950(3) 0.78649(6) 0.0106(4) Uani 1 1 d . . . . .
C16 C 0.62161(14) 0.8012(3) 0.74621(6) 0.0109(4) Uani 1 1 d . . . . .
C17 C 0.57516(14) 0.9999(4) 0.73069(6) 0.0130(4) Uani 1 1 d . . . . .
C18 C 0.57589(14) 1.0081(4) 0.69036(6) 0.0132(4) Uani 1 1 d . . . . .
H18 H 0.5473 1.1322 0.6754 0.016 Uiso 1 1 calc R U . . .
C19 C 0.62304(14) 0.8143(4) 0.67566(6) 0.0115(4) Uani 1 1 d . . . . .
C20 C 0.63356(13) 0.7492(4) 0.63587(6) 0.0110(4) Uani 1 1 d . . . . .
C21 C 0.67458(14) 0.5484(4) 0.62063(6) 0.0122(4) Uani 1 1 d . . . . .
H21 H 0.7041 0.4256 0.6356 0.015 Uiso 1 1 calc R U . . .
C22 C 0.66867(14) 0.5419(4) 0.58019(6) 0.0124(4) Uani 1 1 d . . . . .
H22 H 0.6942 0.4146 0.5655 0.015 Uiso 1 1 calc R U . . .
C23 C 0.62297(14) 0.7355(4) 0.56467(6) 0.0126(4) Uani 1 1 d . . . . .
C24 C 0.60069(15) 0.7959(4) 0.52375(6) 0.0156(4) Uani 1 1 d . . . . .
H24A H 0.6299 0.9536 0.5177 0.019 Uiso 1 1 calc R U . . .
H24B H 0.5322 0.8155 0.5206 0.019 Uiso 1 1 calc R U . . .
C25 C 0.63348(15) 0.6071(4) 0.49532(6) 0.0152(4) Uani 1 1 d . . . . .
H25A H 0.7025 0.5968 0.4968 0.018 Uiso 1 1 calc R U . . .
H25B H 0.6082 0.4464 0.5023 0.018 Uiso 1 1 calc R U . . .
C26 C 0.60254(15) 0.6676(4) 0.45463(6) 0.0158(4) Uani 1 1 d . . . . .
H26A H 0.5335 0.6757 0.4533 0.019 Uiso 1 1 calc R U . . .
H26B H 0.6267 0.8301 0.4481 0.019 Uiso 1 1 calc R U . . .
C27 C 0.63525(15) 0.4859(4) 0.42513(6) 0.0163(4) Uani 1 1 d . . . . .
H27A H 0.6129 0.3224 0.4321 0.020 Uiso 1 1 calc R U . . .
H27B H 0.7044 0.4819 0.4258 0.020 Uiso 1 1 calc R U . . .
C28 C 0.60133(15) 0.5430(4) 0.38467(6) 0.0156(4) Uani 1 1 d . . . . .
H28A H 0.5322 0.5472 0.3840 0.019 Uiso 1 1 calc R U . . .
H28B H 0.6238 0.7064 0.3776 0.019 Uiso 1 1 calc R U . . .
C29 C 0.63404(16) 0.3611(4) 0.35536(6) 0.0198(5) Uani 1 1 d . . . . .
H29A H 0.6083 0.1995 0.3615 0.024 Uiso 1 1 calc R U . . .
H29B H 0.7030 0.3493 0.3572 0.024 Uiso 1 1 calc R U . . .
C30 C 0.60522(17) 0.4258(5) 0.31460(6) 0.0249(5) Uani 1 1 d . . . . .
H30A H 0.5370 0.4367 0.3125 0.037 Uiso 1 1 calc R U . . .
H30B H 0.6274 0.3001 0.2973 0.037 Uiso 1 1 calc R U . . .
H30C H 0.6327 0.5823 0.3078 0.037 Uiso 1 1 calc R U . . .


_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 C8 1.738(2) . ?
S1 C11 1.735(2) . ?
S2 C12 1.755(2) . ?
S2 C15 1.723(2) . ?
S3 C14 1.741(2) . ?
S3 C17 1.741(2) . ?
S4 C16 1.728(2) . ?
S4 C19 1.749(2) . ?
S5 C20 1.735(2) . ?
S5 C23 1.736(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.519(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.517(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.525(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.517(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.531(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.523(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.501(3) . ?
C8 C9 1.361(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.418(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.367(3) . ?
C11 C12 1.454(3) . ?
C12 C13 1.365(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.420(3) . ?
C14 C15 1.386(3) . ?
C15 C16 1.419(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.419(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(3) . ?
C19 C20 1.456(3) . ?
C20 C21 1.368(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.422(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.360(3) . ?
C23 C24 1.503(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.525(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.524(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.525(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.520(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.524(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
C11 S1 C8 92.54(10) . . ?
C15 S2 C12 91.10(9) . . ?
C14 S3 C17 90.54(10) . . ?
C16 S4 C19 91.06(9) . . ?
C20 S5 C23 92.39(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 C1 114.17(19) . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C2 C3 C4 112.45(17) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 C3 114.30(17) . . ?
C5 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C4 C5 H5A 109.0 . . ?
C4 C5 H5B 109.0 . . ?
C4 C5 C6 112.99(17) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C7 C6 C5 112.55(17) . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.90(17) . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 S1 120.09(15) . . ?
C9 C8 S1 110.08(16) . . ?
C9 C8 C7 129.80(19) . . ?
C8 C9 H9 123.1 . . ?
C8 C9 C10 113.88(18) . . ?
C10 C9 H9 123.1 . . ?
C9 C10 H10 123.4 . . ?
C11 C10 C9 113.30(18) . . ?
C11 C10 H10 123.4 . . ?
C10 C11 S1 110.22(15) . . ?
C10 C11 C12 129.02(19) . . ?
C12 C11 S1 120.77(15) . . ?
C11 C12 S2 118.04(15) . . ?
C13 C12 S2 112.13(15) . . ?
C13 C12 C11 129.84(19) . . ?
C12 C13 H13 124.1 . . ?
C12 C13 C14 111.88(18) . . ?
C14 C13 H13 124.1 . . ?
C13 C14 S3 134.03(16) . . ?
C15 C14 S3 112.40(16) . . ?
C15 C14 C13 113.56(18) . . ?
C14 C15 S2 111.33(15) . . ?
C14 C15 C16 112.34(18) . . ?
C16 C15 S2 136.33(15) . . ?
C15 C16 S4 136.48(15) . . ?
C17 C16 S4 111.16(15) . . ?
C17 C16 C15 112.36(18) . . ?
C16 C17 S3 112.36(15) . . ?
C16 C17 C18 113.79(18) . . ?
C18 C17 S3 133.84(16) . . ?
C17 C18 H18 124.2 . . ?
C19 C18 C17 111.55(18) . . ?
C19 C18 H18 124.2 . . ?
C18 C19 S4 112.42(15) . . ?
C18 C19 C20 128.14(19) . . ?
C20 C19 S4 119.35(15) . . ?
C19 C20 S5 120.53(15) . . ?
C21 C20 S5 110.29(15) . . ?
C21 C20 C19 129.14(18) . . ?
C20 C21 H21 123.3 . . ?
C20 C21 C22 113.32(18) . . ?
C22 C21 H21 123.3 . . ?
C21 C22 H22 123.3 . . ?
C23 C22 C21 113.43(18) . . ?
C23 C22 H22 123.3 . . ?
C22 C23 S5 110.56(15) . . ?
C22 C23 C24 130.31(18) . . ?
C24 C23 S5 119.12(15) . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C23 C24 C25 114.46(17) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C24 C25 H25A 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C26 C25 C24 112.23(17) . . ?
C26 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C25 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C27 C26 C25 114.06(17) . . ?
C27 C26 H26A 108.7 . . ?
C27 C26 H26B 108.7 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
C26 C27 C28 113.76(17) . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C27 113.54(18) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C28 C29 H29A 108.8 . . ?
C28 C29 H29B 108.8 . . ?
C28 C29 C30 113.69(19) . . ?
H29A C29 H29B 107.7 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_database_code_depnum_ccdc_archive 'CCDC 969085'
