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

#######################################################################
#
#                 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_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H46 S2 Si2'
_chemical_formula_weight         503
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   26.9821(16)
_cell_length_b                   6.2025(3)
_cell_length_c                   18.9375(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.184(2)
_cell_angle_gamma                90
_cell_volume                     3085.8(3)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            4

_cell_measurement_reflns_used    9868
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      25.7
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.0823
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1096

_exptl_absorpt_coefficient_mu    0.264
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'clear yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.99

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            41622
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.74
_diffrn_reflns_theta_full        27.74
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             3589
_reflns_number_gt                2773
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_gt          0.0362
_refine_ls_R_factor_all          0.0513
_refine_ls_wR_factor_ref         0.0375
_refine_ls_goodness_of_fit_ref   1.76
_refine_ls_goodness_of_fit_gt    1.94
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3589
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_number_constraints    92
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0170
_refine_ls_shift/su_mean         0.0012
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.655392(13) -0.01416(6) 0.03963(2) Uani 0.01905(12) 8 1 d . . .
Si1 Si 0.662447(14) -0.55604(6) 0.23870(2) Uani 0.01469(13) 8 1 d . . .
C1 C 0.72795(5) -0.3256(2) 0.05506(7) Uani 0.0138(4) 8 1 d . . .
C2 C 0.70783(5) -0.1398(2) 0.01591(7) Uani 0.0140(4) 8 1 d . . .
C3 C 0.73050(5) -0.0678(2) -0.03862(7) Uani 0.0146(4) 8 1 d . . .
C4 C 0.70681(5) -0.4043(2) 0.11319(7) Uani 0.0151(4) 8 1 d . . .
C5 C 0.68987(5) -0.4695(2) 0.16257(7) Uani 0.0167(4) 8 1 d . . .
C6 C 0.70108(5) -0.4340(2) 0.32293(8) Uani 0.0205(5) 8 1 d . . .
C7 C 0.59592(5) -0.4540(3) 0.21874(8) Uani 0.0244(5) 8 1 d . . .
C8 C 0.66404(6) -0.8543(2) 0.24576(8) Uani 0.0223(5) 8 1 d . . .
C9 C 0.64223(5) 0.2062(2) -0.02438(7) Uani 0.0170(5) 8 1 d . . .
C10 C 0.59637(5) 0.3352(2) -0.01406(8) Uani 0.0197(5) 8 1 d . . .
C11 C 0.58245(5) 0.5056(2) -0.07290(8) Uani 0.0223(5) 8 1 d . . .
C12 C 0.53785(5) 0.6495(2) -0.06733(8) Uani 0.0240(5) 8 1 d . . .
C13 C 0.52629(6) 0.8179(3) -0.12650(9) Uani 0.0328(6) 8 1 d . . .
C14 C 0.48230(7) 0.9668(3) -0.12220(11) Uani 0.0431(7) 8 1 d . . .
H1c3 H 0.717259 0.058498 -0.065728 Uiso 0.0175 8 1 d . . .
H1c6 H 0.688166 -0.480215 0.363676 Uiso 0.0247 8 1 d . . .
H2c6 H 0.735879 -0.479046 0.329466 Uiso 0.0247 8 1 d . . .
H3c6 H 0.699195 -0.279763 0.319215 Uiso 0.0247 8 1 d . . .
H1c7 H 0.578621 -0.510948 0.253694 Uiso 0.0293 8 1 d . . .
H2c7 H 0.596208 -0.299425 0.221226 Uiso 0.0293 8 1 d . . .
H3c7 H 0.578572 -0.499017 0.170989 Uiso 0.0293 8 1 d . . .
H1c8 H 0.647157 -0.915815 0.200084 Uiso 0.0268 8 1 d . . .
H2c8 H 0.698757 -0.902425 0.258198 Uiso 0.0268 8 1 d . . .
H3c8 H 0.647027 -0.898953 0.282639 Uiso 0.0268 8 1 d . . .
H1c10 H 0.604315 0.403677 0.032618 Uiso 0.0236 8 1 d . . .
H2c10 H 0.568004 0.239887 -0.016389 Uiso 0.0236 8 1 d . . .
H1c11 H 0.575598 0.437417 -0.119642 Uiso 0.0267 8 1 d . . .
H2c11 H 0.611709 0.593187 -0.0733 Uiso 0.0267 8 1 d . . .
H1c12 H 0.508186 0.562306 -0.069138 Uiso 0.0288 8 1 d . . .
H2c12 H 0.544895 0.7191 -0.020834 Uiso 0.0288 8 1 d . . .
H1c13 H 0.519463 0.748282 -0.172998 Uiso 0.0394 8 1 d . . .
H2c13 H 0.556262 0.902129 -0.125663 Uiso 0.0394 8 1 d . . .
H1c14 H 0.477759 1.070747 -0.160698 Uiso 0.0517 8 1 d . . .
H2c14 H 0.451726 0.883545 -0.126858 Uiso 0.0517 8 1 d . . .
H3c14 H 0.489643 1.040033 -0.076339 Uiso 0.0517 8 1 d . . .
H1c9 H 0.671416 0.298956 -0.017557 Uiso 0.0204 8 1 d . . .
H2c9 H 0.635601 0.150152 -0.072887 Uiso 0.0204 8 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 . . 1.7611(15) ?
Si1 C5 . . 1.8442(16) ?
Si1 C6 . . 1.8561(14) ?
Si1 C7 . . 1.8590(15) ?
Si1 C8 . . 1.8543(15) ?
C1 C2 . . 1.4100(19) ?
C1 C3 . 7_645 1.397(2) ?
C1 C4 . . 1.436(2) ?
C2 C3 . . 1.388(2) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.201(2) ?
C6 H1c6 . . 0.96 ?
C6 H2c6 . . 0.96 ?
C6 H3c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 C10 . . 1.523(2) ?
C9 H1c9 . . 0.96 ?
C9 H2c9 . . 0.96 ?
C10 C11 . . 1.519(2) ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C11 C12 . . 1.521(2) ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C12 C13 . . 1.511(2) ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C13 C14 . . 1.521(2) ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C14 H3c14 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Si1 C6 . . . 107.83(7) ?
C5 Si1 C7 . . . 106.43(7) ?
C5 Si1 C8 . . . 109.87(7) ?
C6 Si1 C7 . . . 111.29(7) ?
C6 Si1 C8 . . . 110.21(6) ?
C7 Si1 C8 . . . 111.08(7) ?
C2 C1 C3 . . 7_645 120.12(13) ?
C2 C1 C4 . . . 120.56(13) ?
C3 C1 C4 7_645 . . 119.31(12) ?
S1 C2 C1 . . . 117.56(11) ?
S1 C2 C3 . . . 124.28(10) ?
C1 C2 C3 . . . 118.16(13) ?
C1 C3 C2 7_645 . . 121.72(13) ?
C1 C3 H1c3 7_645 . . 119.14 ?
C2 C3 H1c3 . . . 119.14 ?
C1 C4 C5 . . . 178.93(13) ?
Si1 C5 C4 . . . 177.11(13) ?
Si1 C6 H1c6 . . . 109.47 ?
Si1 C6 H2c6 . . . 109.47 ?
Si1 C6 H3c6 . . . 109.47 ?
H1c6 C6 H2c6 . . . 109.47 ?
H1c6 C6 H3c6 . . . 109.47 ?
H2c6 C6 H3c6 . . . 109.47 ?
Si1 C7 H1c7 . . . 109.47 ?
Si1 C7 H2c7 . . . 109.47 ?
Si1 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
Si1 C8 H1c8 . . . 109.47 ?
Si1 C8 H2c8 . . . 109.47 ?
Si1 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
C10 C9 H1c9 . . . 109.47 ?
C10 C9 H2c9 . . . 109.47 ?
H1c9 C9 H2c9 . . . 108.29 ?
C9 C10 C11 . . . 110.09(13) ?
C9 C10 H1c10 . . . 109.47 ?
C9 C10 H2c10 . . . 109.47 ?
C11 C10 H1c10 . . . 109.47 ?
C11 C10 H2c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 108.84 ?
C10 C11 C12 . . . 115.12(13) ?
C10 C11 H1c11 . . . 109.47 ?
C10 C11 H2c11 . . . 109.47 ?
C12 C11 H1c11 . . . 109.47 ?
C12 C11 H2c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 103.16 ?
C11 C12 C13 . . . 112.76(14) ?
C11 C12 H1c12 . . . 109.47 ?
C11 C12 H2c12 . . . 109.47 ?
C13 C12 H1c12 . . . 109.47 ?
C13 C12 H2c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 105.97 ?
C12 C13 C14 . . . 114.31(15) ?
C12 C13 H1c13 . . . 109.47 ?
C12 C13 H2c13 . . . 109.47 ?
C14 C13 H1c13 . . . 109.47 ?
C14 C13 H2c13 . . . 109.47 ?
H1c13 C13 H2c13 . . . 104.16 ?
C13 C14 H1c14 . . . 109.47 ?
C13 C14 H2c14 . . . 109.47 ?
C13 C14 H3c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.47 ?
H1c14 C14 H3c14 . . . 109.47 ?
H2c14 C14 H3c14 . . . 109.47 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
_database_code_depnum_ccdc_archive 'CCDC 955488'
#######################################################################
#
#                 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_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H46 Se2 Si2'
_chemical_formula_weight         596.8
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2
_cell_length_a                   27.0042(5)
_cell_length_b                   6.2978(16)
_cell_length_c                   19.0383(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.1861(14)
_cell_angle_gamma                90
_cell_volume                     3164.8(8)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            4

_cell_measurement_reflns_used    10163
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    150
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.2521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1240

_exptl_absorpt_coefficient_mu    2.425
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'clear yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.82

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      150
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            29806
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_full        27.2
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             3595
_reflns_number_gt                2452
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_gt          0.0410
_refine_ls_R_factor_all          0.0743
_refine_ls_wR_factor_ref         0.0436
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_goodness_of_fit_gt    2.00
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3595
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_number_constraints    92
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0256
_refine_ls_shift/su_mean         0.0009
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.652049(11) -0.01308(6) 0.046584(16) Uani 0.02989(11) 8 1 d . . .
Si1 Si 0.66289(3) -0.54395(13) 0.24047(4) Uani 0.0218(3) 8 1 d . . .
C1 C 0.72898(10) -0.3268(5) 0.05571(14) Uani 0.0205(9) 8 1 d . . .
C2 C 0.70828(10) -0.1441(5) 0.01811(14) Uani 0.0183(9) 8 1 d . . .
C3 C 0.72992(10) -0.0700(5) -0.03727(14) Uani 0.0215(9) 8 1 d . . .
C4 C 0.70844(10) -0.4061(5) 0.11439(15) Uani 0.0200(9) 8 1 d . . .
C5 C 0.69090(11) -0.4686(5) 0.16349(15) Uani 0.0256(10) 8 1 d . . .
C6 C 0.70098(12) -0.4197(5) 0.32195(15) Uani 0.0322(11) 8 1 d . . .
C7 C 0.59694(11) -0.4402(6) 0.21963(16) Uani 0.0387(13) 8 1 d . . .
C8 C 0.66327(12) -0.8367(5) 0.25098(15) Uani 0.0330(12) 8 1 d . . .
C9 C 0.63969(10) 0.2171(5) -0.02303(14) Uani 0.0263(10) 8 1 d . . .
C10 C 0.59394(10) 0.3476(5) -0.01458(15) Uani 0.0288(11) 8 1 d . . .
C11 C 0.58161(11) 0.5122(5) -0.07395(16) Uani 0.0343(11) 8 1 d . . .
C12 C 0.53623(11) 0.6541(5) -0.06980(17) Uani 0.0346(12) 8 1 d . . .
C13 C 0.52648(13) 0.8200(6) -0.1285(2) Uani 0.0508(15) 8 1 d . . .
C14 C 0.48201(15) 0.9644(7) -0.1261(2) Uani 0.0691(19) 8 1 d . . .
H1c3 H 0.716269 0.054629 -0.063357 Uiso 0.0257 8 1 d . . .
H1c6 H 0.685269 -0.445478 0.361915 Uiso 0.0386 8 1 d . . .
H2c6 H 0.734439 -0.479484 0.331844 Uiso 0.0386 8 1 d . . .
H3c6 H 0.703068 -0.269493 0.314495 Uiso 0.0386 8 1 d . . .
H1c7 H 0.580214 -0.478204 0.257602 Uiso 0.0464 8 1 d . . .
H2c7 H 0.597622 -0.288411 0.215314 Uiso 0.0464 8 1 d . . .
H3c7 H 0.578933 -0.500433 0.175223 Uiso 0.0464 8 1 d . . .
H1c8 H 0.643618 -0.900253 0.208235 Uiso 0.0396 8 1 d . . .
H2c8 H 0.697491 -0.887843 0.258783 Uiso 0.0396 8 1 d . . .
H3c8 H 0.648905 -0.873686 0.291362 Uiso 0.0396 8 1 d . . .
H1c10 H 0.601059 0.417653 0.031238 Uiso 0.0346 8 1 d . . .
H2c10 H 0.565338 0.255552 -0.016691 Uiso 0.0346 8 1 d . . .
H1c11 H 0.575755 0.442598 -0.119816 Uiso 0.0412 8 1 d . . .
H2c11 H 0.610868 0.599159 -0.073601 Uiso 0.0412 8 1 d . . .
H1c12 H 0.506549 0.567758 -0.072884 Uiso 0.0415 8 1 d . . .
H2c12 H 0.541945 0.722691 -0.023767 Uiso 0.0415 8 1 d . . .
H1c13 H 0.521274 0.751532 -0.174566 Uiso 0.061 8 1 d . . .
H2c13 H 0.556436 0.904123 -0.126203 Uiso 0.061 8 1 d . . .
H1c14 H 0.47677 1.05934 -0.16645 Uiso 0.0829 8 1 d . . .
H2c14 H 0.452116 0.880207 -0.127999 Uiso 0.0829 8 1 d . . .
H3c14 H 0.488951 1.045057 -0.082349 Uiso 0.0829 8 1 d . . .
H1c9 H 0.669007 0.306999 -0.016507 Uiso 0.0316 8 1 d . . .
H2c9 H 0.634002 0.159421 -0.07075 Uiso 0.0316 8 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C5 . . 1.848(3) ?
Si1 C6 . . 1.845(3) ?
Si1 C7 . . 1.859(3) ?
Si1 C8 . . 1.855(3) ?
C1 C2 . . 1.407(4) ?
C1 C3 . 7_645 1.393(4) ?
C1 C4 . . 1.437(4) ?
C2 C3 . . 1.389(4) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.200(4) ?
C6 H1c6 . . 0.96 ?
C6 H2c6 . . 0.96 ?
C6 H3c6 . . 0.96 ?
C7 H1c7 . . 0.96 ?
C7 H2c7 . . 0.96 ?
C7 H3c7 . . 0.96 ?
C8 H1c8 . . 0.96 ?
C8 H2c8 . . 0.96 ?
C8 H3c8 . . 0.96 ?
C9 C10 . . 1.521(4) ?
C9 H1c9 . . 0.96 ?
C9 H2c9 . . 0.96 ?
C10 C11 . . 1.518(4) ?
C10 H1c10 . . 0.96 ?
C10 H2c10 . . 0.96 ?
C11 C12 . . 1.532(4) ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C12 C13 . . 1.513(5) ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C13 C14 . . 1.515(6) ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C14 H1c14 . . 0.96 ?
C14 H2c14 . . 0.96 ?
C14 H3c14 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 Si1 C6 . . . 108.00(14) ?
C5 Si1 C7 . . . 105.93(14) ?
C5 Si1 C8 . . . 110.31(15) ?
C6 Si1 C7 . . . 111.68(15) ?
C6 Si1 C8 . . . 109.97(13) ?
C7 Si1 C8 . . . 110.84(15) ?
C2 C1 C3 . . 7_645 120.3(3) ?
C2 C1 C4 . . . 120.2(3) ?
C3 C1 C4 7_645 . . 119.5(3) ?
C1 C2 C3 . . . 118.4(3) ?
C1 C3 C2 7_645 . . 121.3(3) ?
C1 C3 H1c3 7_645 . . 119.35 ?
C2 C3 H1c3 . . . 119.35 ?
C1 C4 C5 . . . 178.8(3) ?
Si1 C5 C4 . . . 175.7(3) ?
Si1 C6 H1c6 . . . 109.47 ?
Si1 C6 H2c6 . . . 109.47 ?
Si1 C6 H3c6 . . . 109.47 ?
H1c6 C6 H2c6 . . . 109.47 ?
H1c6 C6 H3c6 . . . 109.47 ?
H2c6 C6 H3c6 . . . 109.47 ?
Si1 C7 H1c7 . . . 109.47 ?
Si1 C7 H2c7 . . . 109.47 ?
Si1 C7 H3c7 . . . 109.47 ?
H1c7 C7 H2c7 . . . 109.47 ?
H1c7 C7 H3c7 . . . 109.47 ?
H2c7 C7 H3c7 . . . 109.47 ?
Si1 C8 H1c8 . . . 109.47 ?
Si1 C8 H2c8 . . . 109.47 ?
Si1 C8 H3c8 . . . 109.47 ?
H1c8 C8 H2c8 . . . 109.47 ?
H1c8 C8 H3c8 . . . 109.47 ?
H2c8 C8 H3c8 . . . 109.47 ?
C10 C9 H1c9 . . . 109.47 ?
C10 C9 H2c9 . . . 109.47 ?
H1c9 C9 H2c9 . . . 107.97 ?
C9 C10 C11 . . . 110.2(3) ?
C9 C10 H1c10 . . . 109.47 ?
C9 C10 H2c10 . . . 109.47 ?
C11 C10 H1c10 . . . 109.47 ?
C11 C10 H2c10 . . . 109.47 ?
H1c10 C10 H2c10 . . . 108.69 ?
C10 C11 C12 . . . 114.3(3) ?
C10 C11 H1c11 . . . 109.47 ?
C10 C11 H2c11 . . . 109.47 ?
C12 C11 H1c11 . . . 109.47 ?
C12 C11 H2c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 104.13 ?
C11 C12 C13 . . . 112.4(3) ?
C11 C12 H1c12 . . . 109.47 ?
C11 C12 H2c12 . . . 109.47 ?
C13 C12 H1c12 . . . 109.47 ?
C13 C12 H2c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 106.37 ?
C12 C13 C14 . . . 114.0(3) ?
C12 C13 H1c13 . . . 109.47 ?
C12 C13 H2c13 . . . 109.47 ?
C14 C13 H1c13 . . . 109.47 ?
C14 C13 H2c13 . . . 109.47 ?
H1c13 C13 H2c13 . . . 104.47 ?
C13 C14 H1c14 . . . 109.47 ?
C13 C14 H2c14 . . . 109.47 ?
C13 C14 H3c14 . . . 109.47 ?
H1c14 C14 H2c14 . . . 109.47 ?
H1c14 C14 H3c14 . . . 109.47 ?
H2c14 C14 H3c14 . . . 109.47 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
_database_code_depnum_ccdc_archive 'CCDC 955489'
#######################################################################
#
#                 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_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H46 O4 S2 Si2'
_chemical_formula_weight         567
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ycb'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   10.4283(8)
_cell_length_b                   10.1568(9)
_cell_length_c                   16.2540(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.454(3)
_cell_angle_gamma                90
_cell_volume                     1693.0(2)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            2

_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      29.9
_cell_measurement_temperature    200
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.1118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             612

_exptl_absorpt_coefficient_mu    0.256
_exptl_crystal_description       fragment
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'clear colourless'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.92

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      200
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            66626
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_full        30.1
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             4979
_reflns_number_gt                3845
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0543
_refine_ls_wR_factor_gt          0.0712
_refine_ls_R_factor_all          0.0747
_refine_ls_wR_factor_ref         0.0722
_refine_ls_goodness_of_fit_ref   4.02
_refine_ls_goodness_of_fit_gt    4.53
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         4979
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_number_constraints    137
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0456
_refine_ls_shift/su_mean         0.0055
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.22808(4) 0.03923(4) 0.05748(3) Uani 0.03889(16) 4 1 d . . .
Si1 Si 0.42156(5) 0.51576(5) 0.14832(3) Uani 0.04064(18) 4 1 d . . .
O1 O 0.25205(15) 0.07663(16) 0.14395(10) Uani 0.0604(6) 4 1 d . . .
O2 O 0.15734(12) -0.08025(13) 0.03279(10) Uani 0.0537(5) 4 1 d . . .
C1 C 0.47776(14) 0.12036(13) 0.03922(9) Uani 0.0259(4) 4 1 d . . .
C2 C 0.40345(14) -0.09479(14) -0.01393(10) Uani 0.0281(5) 4 1 d . . .
C3 C 0.38157(14) 0.02179(14) 0.02480(10) Uani 0.0268(4) 4 1 d . . .
C4 C 0.46060(15) 0.24425(15) 0.07786(10) Uani 0.0306(5) 4 1 d . . .
C5 C 0.45014(16) 0.35092(16) 0.10731(11) Uani 0.0351(5) 4 1 d . . .
C6 C 0.2781(3) 0.5805(2) 0.07617(19) Uani 0.0776(11) 4 1 d . . .
C7 C 0.3891(3) 0.4954(2) 0.25574(16) Uani 0.0764(11) 4 1 d . . .
C8 C 0.5676(3) 0.6185(2) 0.14757(16) Uani 0.0724(10) 4 1 d . . .
C9 C 0.15012(16) 0.17040(17) -0.00338(14) Uani 0.0447(6) 4 1 d . . .
C10 C 0.12810(19) 0.1485(2) -0.09567(14) Uani 0.0566(8) 4 1 d . . .
C11 C 0.0589(3) 0.2621(4) -0.1443(2) Uani 0.0936(13) 4 1 d . . .
C12 C 0.0356(4) 0.2486(5) -0.2402(3) Uani 0.172(3) 4 1 d . . .
C13 C -0.0650(8) 0.1690(6) -0.2621(5) Uani 0.174(5) 4 0.724(11) d . . .
C14 C -0.1014(8) 0.1696(9) -0.3628(5) Uani 0.158(4) 4 0.724(11) d . . .
C14' C -0.1809(13) 0.1816(16) -0.3066(10) Uani 0.116(7) 4 0.276(11) d . . .
C13' C -0.0487(14) 0.232(2) -0.3050(8) Uani 0.199(12) 4 0.276(11) d . . .
H61 H 0.257099 0.666603 0.094246 Uiso 0.0931 4 1 d . . .
H62 H 0.29729 0.585926 0.020708 Uiso 0.0931 4 1 d . . .
H63 H 0.205184 0.522735 0.076063 Uiso 0.0931 4 1 d . . .
H71 H 0.376663 0.580297 0.279062 Uiso 0.0917 4 1 d . . .
H72 H 0.311916 0.443253 0.254206 Uiso 0.0917 4 1 d . . .
H73 H 0.46182 0.452123 0.289719 Uiso 0.0917 4 1 d . . .
H81 H 0.55434 0.703971 0.169848 Uiso 0.0868 4 1 d . . .
H82 H 0.642002 0.577539 0.181263 Uiso 0.0868 4 1 d . . .
H83 H 0.582178 0.627427 0.091198 Uiso 0.0868 4 1 d . . .
H91 H 0.068442 0.18932 0.013431 Uiso 0.0537 4 1 d . . .
H92 H 0.199317 0.249852 0.010105 Uiso 0.0537 4 1 d . . .
H101 H 0.078356 0.069378 -0.109203 Uiso 0.0679 4 1 d . . .
H102 H 0.21027 0.133868 -0.112887 Uiso 0.0679 4 1 d . . .
H111 H 0.105607 0.342159 -0.128029 Uiso 0.1123 4 1 d . . .
H112 H -0.02274 0.277482 -0.126556 Uiso 0.1123 4 1 d . . .
H131 H -0.137826 0.201244 -0.239316 Uiso 0.2087 4 0.724(11) d . . .
H132 H -0.041273 0.081509 -0.242811 Uiso 0.2087 4 0.724(11) d . . .
H141 H -0.184908 0.128745 -0.380331 Uiso 0.1891 4 0.724(11) d . . .
H142 H -0.104562 0.258696 -0.382744 Uiso 0.1891 4 0.724(11) d . . .
H143 H -0.036348 0.121598 -0.385327 Uiso 0.1891 4 0.724(11) d . . .
H141' H -0.243195 0.245397 -0.332685 Uiso 0.1395 4 0.276(11) d . . .
H142' H -0.192531 0.100814 -0.337648 Uiso 0.1395 4 0.276(11) d . . .
H143' H -0.193667 0.165974 -0.250351 Uiso 0.1395 4 0.276(11) d . . .
H131' H -0.010101 0.185994 -0.346189 Uiso 0.2389 4 0.276(11) d . . .
H132' H -0.052355 0.307957 -0.340106 Uiso 0.2389 4 0.276(11) d . . .
H121 H 0.015571 0.333411 -0.265375 Uiso 0.2059 4 0.724(11) d . . .
H122 H 0.111351 0.210717 -0.256809 Uiso 0.2059 4 0.724(11) d . . .
H121' H 0.073933 0.329437 -0.254564 Uiso 0.2059 4 0.276(11) d . . .
H122' H 0.09329 0.17671 -0.245601 Uiso 0.2059 4 0.276(11) d . . .
H21 H 0.335606 -0.159838 -0.023754 Uiso 0.0338 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . . 1.4333(16) ?
S1 O2 . . 1.4390(14) ?
S1 C3 . . 1.7844(17) ?
S1 C9 . . 1.7672(19) ?
Si1 C5 . . 1.8461(18) ?
Si1 C6 . . 1.847(3) ?
Si1 C7 . . 1.849(3) ?
Si1 C8 . . 1.848(3) ?
C1 C2 . 3_655 1.398(2) ?
C1 C3 . . 1.407(2) ?
C1 C4 . . 1.432(2) ?
C2 C3 . . 1.379(2) ?
C2 H21 . . 0.96 ?
C4 C5 . . 1.197(2) ?
C6 H61 . . 0.96 ?
C6 H62 . . 0.96 ?
C6 H63 . . 0.96 ?
C7 H71 . . 0.96 ?
C7 H72 . . 0.96 ?
C7 H73 . . 0.96 ?
C8 H81 . . 0.96 ?
C8 H82 . . 0.96 ?
C8 H83 . . 0.96 ?
C9 C10 . . 1.492(3) ?
C9 H91 . . 0.96 ?
C9 H92 . . 0.96 ?
C10 C11 . . 1.507(4) ?
C10 H101 . . 0.96 ?
C10 H102 . . 0.96 ?
C11 C12 . . 1.540(6) ?
C11 H111 . . 0.96 ?
C11 H112 . . 0.96 ?
C12 C13 . . 1.321(9) ?
C12 C13' . . 1.255(13) ?
C12 H121 . . 0.96 ?
C12 H122 . . 0.96 ?
C12 H121' . . 0.96 ?
C12 H122' . . 0.96 ?
C13 C14' . . 1.297(16) ?
C13 C13' . . 0.981(19) ?
C13 H131 . . 0.96 ?
C13 H132 . . 0.96 ?
C14 C14' . . 1.347(19) ?
C14 C13' . . 1.181(17) ?
C14 H141 . . 0.96 ?
C14 H142 . . 0.96 ?
C14 H143 . . 0.96 ?
C14 H131' . . 0.9559 ?
C14' C13' . . 1.47(2) ?
C14' H141' . . 0.96 ?
C14' H142' . . 0.96 ?
C14' H143' . . 0.96 ?
C13' H131' . . 0.96 ?
C13' H132' . . 0.96 ?
H131 H143' . . 0.6795 ?
H141 H142' . . 0.7669 ?
H142 H132' . . 0.9435 ?
H143 H131' . . 0.9188 ?
H121 H121' . . 0.6034 ?
H122 H122' . . 0.4477 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . . 119.10(10) ?
O1 S1 C3 . . . 108.18(8) ?
O1 S1 C9 . . . 109.26(10) ?
O2 S1 C3 . . . 105.99(8) ?
O2 S1 C9 . . . 108.61(8) ?
C3 S1 C9 . . . 104.75(8) ?
C5 Si1 C6 . . . 105.01(10) ?
C5 Si1 C7 . . . 107.98(10) ?
C5 Si1 C8 . . . 108.83(10) ?
C6 Si1 C7 . . . 111.91(14) ?
C6 Si1 C8 . . . 111.61(12) ?
C7 Si1 C8 . . . 111.20(12) ?
C2 C1 C3 3_655 . . 117.51(13) ?
C2 C1 C4 3_655 . . 118.69(13) ?
C3 C1 C4 . . . 123.81(14) ?
C1 C2 C3 3_655 . . 121.49(13) ?
C1 C2 H21 3_655 . . 119.26 ?
C3 C2 H21 . . . 119.26 ?
S1 C3 C1 . . . 122.07(12) ?
S1 C3 C2 . . . 116.92(11) ?
C1 C3 C2 . . . 121.00(14) ?
C1 C4 C5 . . . 176.46(19) ?
Si1 C5 C4 . . . 175.77(14) ?
Si1 C6 H61 . . . 109.47 ?
Si1 C6 H62 . . . 109.47 ?
Si1 C6 H63 . . . 109.47 ?
H61 C6 H62 . . . 109.47 ?
H61 C6 H63 . . . 109.47 ?
H62 C6 H63 . . . 109.47 ?
Si1 C7 H71 . . . 109.47 ?
Si1 C7 H72 . . . 109.47 ?
Si1 C7 H73 . . . 109.47 ?
H71 C7 H72 . . . 109.47 ?
H71 C7 H73 . . . 109.47 ?
H72 C7 H73 . . . 109.47 ?
Si1 C8 H81 . . . 109.47 ?
Si1 C8 H82 . . . 109.47 ?
Si1 C8 H83 . . . 109.47 ?
H81 C8 H82 . . . 109.47 ?
H81 C8 H83 . . . 109.47 ?
H82 C8 H83 . . . 109.47 ?
S1 C9 C10 . . . 114.93(14) ?
S1 C9 H91 . . . 109.47 ?
S1 C9 H92 . . . 109.47 ?
C10 C9 H91 . . . 109.47 ?
C10 C9 H92 . . . 109.47 ?
H91 C9 H92 . . . 103.4 ?
C9 C10 C11 . . . 112.6(2) ?
C9 C10 H101 . . . 109.47 ?
C9 C10 H102 . . . 109.47 ?
C11 C10 H101 . . . 109.47 ?
C11 C10 H102 . . . 109.47 ?
H101 C10 H102 . . . 106.12 ?
C10 C11 C12 . . . 115.8(3) ?
C10 C11 H111 . . . 109.47 ?
C10 C11 H112 . . . 109.47 ?
C12 C11 H111 . . . 109.47 ?
C12 C11 H112 . . . 109.47 ?
H111 C11 H112 . . . 102.28 ?
C11 C12 C13 . . . 107.3(5) ?
C11 C12 C13' . . . 145.0(8) ?
C11 C12 H121 . . . 109.47 ?
C11 C12 H122 . . . 109.47 ?
C11 C12 H121' . . . 99.99 ?
C11 C12 H122' . . . 99.99 ?
C13 C12 C13' . . . 44.7(9) ?
C13 C12 H121 . . . 109.47 ?
C13 C12 H122 . . . 109.47 ?
C13 C12 H121' . . . 143.44 ?
C13 C12 H122' . . . 89.46 ?
C13' C12 H121 . . . 72.64 ?
C13' C12 H122 . . . 101.29 ?
C13' C12 H121' . . . 99.99 ?
C13' C12 H122' . . . 99.99 ?
H121 C12 H122 . . . 111.53 ?
H121 C12 H121' . . . 36.63 ?
H121 C12 H122' . . . 137.35 ?
H122 C12 H121' . . . 82.82 ?
H122 C12 H122' . . . 26.97 ?
H121' C12 H122' . . . 109.47 ?
C12 C13 C14' . . . 134.7(9) ?
C12 C13 C13' . . . 64.1(10) ?
C12 C13 H131 . . . 109.47 ?
C12 C13 H132 . . . 109.47 ?
C14' C13 C13' . . . 78.7(12) ?
C14' C13 H131 . . . 57.28 ?
C14' C13 H132 . . . 115.62 ?
C13' C13 H131 . . . 107.78 ?
C13' C13 H132 . . . 139.74 ?
H131 C13 H132 . . . 111.43 ?
C14' C14 C13' . . . 70.5(10) ?
C14' C14 H141 . . . 66.64 ?
C14' C14 H142 . . . 98.96 ?
C14' C14 H143 . . . 150.42 ?
C14' C14 H131' . . . 119.78 ?
C13' C14 H141 . . . 137.13 ?
C13' C14 H142 . . . 75.44 ?
C13' C14 H143 . . . 108.35 ?
C13' C14 H131' . . . 52.12 ?
H141 C14 H142 . . . 109.47 ?
H141 C14 H143 . . . 109.47 ?
H141 C14 H131' . . . 164.28 ?
H142 C14 H143 . . . 109.47 ?
H142 C14 H131' . . . 84.4 ?
H143 C14 H131' . . . 57.31 ?
C13 C14' C14 . . . 75.1(9) ?
C13 C14' C13' . . . 41.0(8) ?
C13 C14' H141' . . . 143.15 ?
C13 C14' H142' . . . 103.01 ?
C13 C14' H143' . . . 74.28 ?
C14 C14' C13' . . . 49.4(8) ?
C14 C14' H141' . . . 102.21 ?
C14 C14' H142' . . . 66.38 ?
C14 C14' H143' . . . 147.1 ?
C13' C14' H141' . . . 109.47 ?
C13' C14' H142' . . . 109.47 ?
C13' C14' H143' . . . 109.47 ?
H141' C14' H142' . . . 109.47 ?
H141' C14' H143' . . . 109.47 ?
H142' C14' H143' . . . 109.47 ?
C12 C13' C13 . . . 71.2(9) ?
C12 C13' C14 . . . 153.6(19) ?
C12 C13' C14' . . . 125.2(13) ?
C12 C13' H131' . . . 109.47 ?
C12 C13' H132' . . . 109.47 ?
C13 C13' C14 . . . 96.0(17) ?
C13 C13' C14' . . . 60.2(12) ?
C13 C13' H131' . . . 109.48 ?
C13 C13' H132' . . . 162.29 ?
C14 C13' C14' . . . 60.1(11) ?
C14 C13' H131' . . . 51.8 ?
C14 C13' H132' . . . 89.73 ?
C14' C13' H131' . . . 109.47 ?
C14' C13' H132' . . . 109.47 ?
H131' C13' H132' . . . 87.23 ?
C13 H131 H143' . . . 114.73 ?
C14 H141 H142' . . . 97.4 ?
C14 H142 H132' . . . 105.79 ?
C14 H143 H131' . . . 61.12 ?
C14' H142' H141 . . . 97.82 ?
C14' H143' H131 . . . 84.48 ?
C14 H131' C13' . . . 76.08 ?
C14 H131' H143 . . . 61.57 ?
C13' H131' H143 . . . 135.72 ?
C13' H132' H142 . . . 87.9 ?
C12 H121 H121' . . . 71.68 ?
C12 H122 H122' . . . 76.52 ?
C12 H121' H121 . . . 71.68 ?
C12 H122' H122 . . . 76.52 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C2 H21 O2 . . . 0.96 2.36 2.809(2) 107.95 ?

# start Validation Reply Form
_vrf_GOODF01_I                   
;
PROBLEM: The least squares goodness of fit parameter lies
RESPONSE: Due to a phase transition, the structure had to be refined
from a dataset collected at 200 K. The hexyl groups are dynamically
disordered with extremely smeared out electron density.
The structure was refined with Jana2006, which implements a simpler
weighting scheme than SHELXL. Using this weighting scheme, the GOOF
is very sensitive to suboptimal data. Indeed, exporting the refinement
to SHELX and optimizing the weighting scheme results in a GOOF of 1.058
with a slightly enlarged second weight parameter:
WGHT    0.062100    1.246600
Nevertheless, the SHELX model is in no way superior to the Jana2006 model.
;
_vrf_PLAT213_I                   
;
PROBLEM: Atom C13'            has ADP max/min Ratio .....        4.2 prolat
RESPONSE: The atom C13' is part of a dynamically disordered hexyl chain
that cannot be resolved into distinct positions.
;
_vrf_PLAT220_I                   
;
PROBLEM: Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        7.7 Ratio 
RESPONSE: The C atoms are dynamically disordered and cannot be resolved
into distinct positions.
;
_vrf_PLAT222_I                   
;
PROBLEM: Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        7.1 Ratio 
RESPONSE: The ADP of the H atoms are derived of the ADP of the C atoms.
See above.
;
_vrf_PLAT230_I                   
;
PROBLEM: Hirshfeld Test Diff for    C11    --  C12     ..       17.0 su    
RESPONSE: C11 and C12 are the beginning of the disordered part of the
hexyl group, explaining the inconsistent ADPs of both atoms.
Moreover, the Hirshfeld test is not relevant for heavy atoms.
;
# end Validation Reply Form
_database_code_depnum_ccdc_archive 'CCDC 955490'
