# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_test_a
_database_code_depnum_ccdc_archive 'CCDC 1905332'
loop_
_audit_author_name
_audit_author_address
'Taniyuki FURUYAMA'
;Kanazawa University
Japan
;
_audit_update_record             
;
2019-03-25 deposited with the CCDC.	2019-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
'alpha-(phenylthio)8phthalocyaninatosilicon dimethoxide'
_chemical_name_common            alpha-(PhS)8PcSi(OMe)2
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H54 N8 O2 S8 Si'
_chemical_formula_sum            'C82 H54 N8 O2 S8 Si'
_chemical_formula_weight         1467.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.3066(4)
_cell_length_b                   17.3214(6)
_cell_length_c                   15.9077(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.5940(10)
_cell_angle_gamma                90
_cell_volume                     3343.58(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      4.45
_cell_measurement_theta_max      72.53

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.118
_shelx_estimated_absorpt_T_min   0.369
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4605
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   
'Sheldrick, G. M. (2008) SADABS. University of Göttingen, Germany.'
_exptl_special_details           
; 
 SADABS (Sheldrick, 1997) 
;
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22981
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.218
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5856
_reflns_number_gt                5321
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)
;
_computing_publication_material  
;Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+9.5625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5856
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1950
_refine_ls_wR_factor_gt          0.1884
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.5000 1.0000 0.0000 0.02420(12) Uani 1 2 d S . P . .
O1 O 0.46500(8) 1.08585(6) -0.04788(6) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.3958(2) 1.10213(14) -0.12345(15) 0.0721(8) Uani 1 1 d . . . . .
H1 H 0.4213 1.0747 -0.1703 0.108 Uiso 1 1 calc R U . . .
H2 H 0.3961 1.1578 -0.1342 0.108 Uiso 1 1 calc R U . . .
H3 H 0.3207 1.0855 -0.1194 0.108 Uiso 1 1 calc R U . . .
N1 N 0.65260(10) 1.03087(7) 0.00984(7) 0.0285(3) Uani 1 1 d . . . . .
C2 C 0.72023(11) 1.01824(9) -0.04996(9) 0.0295(4) Uani 1 1 d . . . . .
C3 C 0.82252(12) 1.06087(9) -0.02628(9) 0.0330(4) Uani 1 1 d . . . . .
C4 C 0.91376(14) 1.07239(10) -0.06871(10) 0.0396(4) Uani 1 1 d . . . . .
C5 C 0.99594(13) 1.12127(11) -0.02859(10) 0.0441(5) Uani 1 1 d . . . . .
H4 H 1.0613 1.1270 -0.0525 0.053 Uiso 1 1 calc R U . . .
C6 C 0.98639(14) 1.16172(11) 0.04445(11) 0.0440(5) Uani 1 1 d . . . . .
H5 H 1.0442 1.1956 0.0681 0.053 Uiso 1 1 calc R U . . .
C7 C 0.89419(13) 1.15446(10) 0.08486(9) 0.0378(4) Uani 1 1 d . . . . .
C8 C 0.81455(12) 1.09988(9) 0.04948(9) 0.0315(4) Uani 1 1 d . . . . .
C9 C 0.71003(11) 1.07730(8) 0.07241(8) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.67871(10) 1.09772(7) 0.14533(7) 0.0301(3) Uani 1 1 d . . . . .
N3 N 0.49249(10) 1.04908(7) 0.10734(7) 0.0277(3) Uani 1 1 d . . . . .
C10 C 0.57858(11) 1.08312(8) 0.16093(8) 0.0248(3) Uani 1 1 d . . . . .
C11 C 0.54113(12) 1.10872(8) 0.23855(8) 0.0263(3) Uani 1 1 d . . . . .
C12 C 0.59883(12) 1.13801(8) 0.31578(9) 0.0310(4) Uani 1 1 d . . . . .
C13 C 0.53401(13) 1.15976(9) 0.37585(9) 0.0331(4) Uani 1 1 d . . . . .
H6 H 0.5691 1.1787 0.4296 0.040 Uiso 1 1 calc R U . . .
C14 C 0.41953(13) 1.15460(9) 0.35947(9) 0.0334(4) Uani 1 1 d . . . . .
H7 H 0.3792 1.1732 0.4013 0.040 Uiso 1 1 calc R U . . .
C15 C 0.36282(12) 1.12412(9) 0.28611(10) 0.0317(4) Uani 1 1 d . . . . .
C16 C 0.42709(12) 1.09717(8) 0.22529(8) 0.0274(3) Uani 1 1 d . . . . .
C17 C 0.39993(11) 1.05558(8) 0.14522(8) 0.0259(3) Uani 1 1 d . . . . .
N4 N 0.30120(10) 1.02543(7) 0.11880(7) 0.0320(3) Uani 1 1 d . . . . .
S1 S 0.91523(3) 1.02445(3) -0.16574(3) 0.05305(12) Uani 1 1 d . . . . .
C18 C 1.02265(12) 1.06978(10) -0.20856(9) 0.0370(4) Uani 1 1 d . . . . .
C19 C 1.02470(16) 1.14930(11) -0.22365(12) 0.0484(5) Uani 1 1 d . . . . .
H8 H 0.9727 1.1823 -0.2039 0.058 Uiso 1 1 calc R U . . .
C20 C 1.10192(19) 1.17908(11) -0.26691(12) 0.0568(6) Uani 1 1 d . . . . .
H9 H 1.1039 1.2331 -0.2771 0.068 Uiso 1 1 calc R U . . .
C21 C 1.17599(17) 1.13176(13) -0.29551(13) 0.0597(6) Uani 1 1 d . . . . .
H10 H 1.2304 1.1534 -0.3244 0.072 Uiso 1 1 calc R U . . .
C22 C 1.17377(15) 1.05437(13) -0.28362(13) 0.0553(5) Uani 1 1 d . . . . .
H11 H 1.2245 1.0221 -0.3060 0.066 Uiso 1 1 calc R U . . .
C23 C 1.09747(14) 1.02221(11) -0.23879(11) 0.0441(5) Uani 1 1 d . . . . .
H12 H 1.0967 0.9681 -0.2290 0.053 Uiso 1 1 calc R U . . .
S2 S 0.87827(4) 1.21023(2) 0.17433(2) 0.04400(11) Uani 1 1 d . . . . .
C26 C 0.9351(2) 1.41749(14) 0.07102(14) 0.0759(8) Uani 1 1 d . . . . .
H14 H 0.9014 1.4495 0.0256 0.091 Uiso 1 1 calc R U . . .
C27 C 1.0256(2) 1.44205(13) 0.12458(15) 0.0815(7) Uani 1 1 d . . . . .
H15 H 1.0540 1.4919 0.1160 0.098 Uiso 1 1 calc R U . . .
C24 C 0.94271(14) 1.29821(10) 0.15104(10) 0.0415(4) Uani 1 1 d . . . . .
C25 C 0.89249(18) 1.34564(13) 0.08301(12) 0.0575(6) Uani 1 1 d . . . . .
H28 H 0.8292 1.3278 0.0455 0.069 Uiso 1 1 calc R U . . .
C28 C 1.0770(3) 1.39886(15) 0.1893(2) 0.0917(9) Uani 1 1 d . . . . .
H16 H 1.1419 1.4171 0.2244 0.110 Uiso 1 1 calc R U . . .
C29 C 1.0322(2) 1.32483(14) 0.20457(16) 0.0706(7) Uani 1 1 d . . . . .
H17 H 1.0649 1.2946 0.2519 0.085 Uiso 1 1 calc R U . . .
S3 S 0.74402(3) 1.14527(3) 0.33351(2) 0.03755(10) Uani 1 1 d . . . . .
C30 C 0.76878(13) 1.17135(11) 0.44379(10) 0.0413(4) Uani 1 1 d . . . . .
C31 C 0.79148(17) 1.11468(13) 0.50539(12) 0.0535(6) Uani 1 1 d . . . . .
H18 H 0.7923 1.0617 0.4902 0.064 Uiso 1 1 calc R U . . .
C32 C 0.8131(2) 1.13752(17) 0.59012(14) 0.0786(8) Uani 1 1 d . . . . .
H19 H 0.8314 1.0999 0.6336 0.094 Uiso 1 1 calc R U . . .
C33 C 0.8082(2) 1.21456(17) 0.61195(14) 0.0813(8) Uani 1 1 d . . . . .
H20 H 0.8227 1.2293 0.6703 0.098 Uiso 1 1 calc R U . . .
C34 C 0.78343(18) 1.26815(14) 0.55216(14) 0.0694(6) Uani 1 1 d . . . . .
H21 H 0.7782 1.3207 0.5682 0.083 Uiso 1 1 calc R U . . .
C35 C 0.76491(17) 1.24798(12) 0.46588(13) 0.0577(6) Uani 1 1 d . . . . .
H22 H 0.7499 1.2866 0.4231 0.069 Uiso 1 1 calc R U . . .
S4 S 0.21889(3) 1.11736(3) 0.26244(3) 0.04745(12) Uani 1 1 d . . . . .
C36 C 0.17479(13) 1.15280(10) 0.35553(10) 0.0389(4) Uani 1 1 d . . . . .
C37 C 0.18028(18) 1.22997(12) 0.37799(15) 0.0647(7) Uani 1 1 d . . . . .
H23 H 0.2185 1.2651 0.3475 0.078 Uiso 1 1 calc R U . . .
C38 C 0.1310(2) 1.25650(16) 0.44402(16) 0.1084(8) Uani 1 1 d . . . . .
H24 H 0.1359 1.3098 0.4581 0.130 Uiso 1 1 calc R U . . .
C39 C 0.0786(2) 1.2110(2) 0.48729(16) 0.1401(12) Uani 1 1 d . . . . .
H25 H 0.0429 1.2312 0.5311 0.168 Uiso 1 1 calc R U . . .
C40 C 0.0739(2) 1.1289(3) 0.46906(16) 0.1170(14) Uani 1 1 d . . . . .
H26 H 0.0382 1.0946 0.5022 0.140 Uiso 1 1 calc R U . . .
C41 C 0.12270(17) 1.10159(15) 0.40235(14) 0.0630(6) Uani 1 1 d . . . . .
H27 H 0.1203 1.0481 0.3889 0.076 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
Si1 O1 1.6935(10) . ?
Si1 O1 1.6935(10) 3_675 ?
Si1 N3 1.9234(11) . ?
Si1 N3 1.9235(11) 3_675 ?
Si1 N1 1.9337(12) . ?
Si1 N1 1.9338(12) 3_675 ?
O1 C1 1.382(3) . ?
N1 C9 1.3793(17) . ?
N1 C2 1.3817(19) . ?
C2 N4 1.3209(18) 3_675 ?
C2 C3 1.454(2) . ?
C3 C8 1.399(2) . ?
C3 C4 1.417(2) . ?
C4 C5 1.390(2) . ?
C4 S1 1.7554(17) . ?
C5 C6 1.379(2) . ?
C6 C7 1.400(2) . ?
C7 C8 1.410(2) . ?
C7 S2 1.7579(16) . ?
C8 C9 1.448(2) . ?
C9 N2 1.3299(19) . ?
N2 C10 1.3213(19) . ?
N3 C10 1.3769(17) . ?
N3 C17 1.3792(19) . ?
C10 C11 1.4573(19) . ?
C11 C16 1.398(2) . ?
C11 C12 1.4071(19) . ?
C12 C13 1.395(2) . ?
C12 S3 1.7664(15) . ?
C13 C14 1.392(2) . ?
C14 C15 1.362(2) . ?
C15 C16 1.426(2) . ?
C15 S4 1.7524(15) . ?
C16 C17 1.4530(18) . ?
C17 N4 1.3250(18) . ?
N4 C2 1.3209(18) 3_675 ?
S1 C18 1.7687(17) . ?
C18 C23 1.380(2) . ?
C18 C19 1.399(3) . ?
C19 C20 1.364(3) . ?
C20 C21 1.359(3) . ?
C21 C22 1.355(3) . ?
C22 C23 1.387(3) . ?
S2 C24 1.7851(18) . ?
C26 C27 1.353(4) . ?
C26 C25 1.376(3) . ?
C27 C28 1.343(4) . ?
C24 C29 1.356(3) . ?
C24 C25 1.416(3) . ?
C28 C29 1.432(4) . ?
S3 C30 1.7878(17) . ?
C30 C35 1.376(3) . ?
C30 C31 1.382(3) . ?
C31 C32 1.387(3) . ?
C32 C33 1.383(4) . ?
C33 C34 1.328(3) . ?
C34 C35 1.398(3) . ?
S4 C36 1.7697(17) . ?
C36 C37 1.382(3) . ?
C36 C41 1.383(3) . ?
C37 C38 1.376(4) . ?
C38 C39 1.288(5) . ?
C39 C40 1.450(6) . ?
C40 C41 1.387(4) . ?

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
O1 Si1 O1 180.0 . 3_675 ?
O1 Si1 N3 87.99(5) . . ?
O1 Si1 N3 92.01(5) 3_675 . ?
O1 Si1 N3 92.01(5) . 3_675 ?
O1 Si1 N3 87.99(5) 3_675 3_675 ?
N3 Si1 N3 180.00(7) . 3_675 ?
O1 Si1 N1 87.96(5) . . ?
O1 Si1 N1 92.04(5) 3_675 . ?
N3 Si1 N1 89.75(5) . . ?
N3 Si1 N1 90.25(5) 3_675 . ?
O1 Si1 N1 92.04(5) . 3_675 ?
O1 Si1 N1 87.96(5) 3_675 3_675 ?
N3 Si1 N1 90.25(5) . 3_675 ?
N3 Si1 N1 89.75(5) 3_675 3_675 ?
N1 Si1 N1 180.0 . 3_675 ?
C1 O1 Si1 130.11(12) . . ?
C9 N1 C2 107.10(12) . . ?
C9 N1 Si1 126.41(10) . . ?
C2 N1 Si1 126.07(9) . . ?
N4 C2 N1 126.98(13) 3_675 . ?
N4 C2 C3 123.38(14) 3_675 . ?
N1 C2 C3 109.64(12) . . ?
C8 C3 C4 121.13(14) . . ?
C8 C3 C2 106.64(13) . . ?
C4 C3 C2 131.96(14) . . ?
C5 C4 C3 116.15(15) . . ?
C5 C4 S1 125.35(14) . . ?
C3 C4 S1 118.50(12) . . ?
C6 C5 C4 122.61(16) . . ?
C5 C6 C7 122.07(15) . . ?
C6 C7 C8 116.08(15) . . ?
C6 C7 S2 122.05(13) . . ?
C8 C7 S2 121.86(13) . . ?
C3 C8 C7 121.59(14) . . ?
C3 C8 C9 106.21(12) . . ?
C7 C8 C9 131.93(14) . . ?
N2 C9 N1 126.61(13) . . ?
N2 C9 C8 123.14(12) . . ?
N1 C9 C8 110.22(12) . . ?
C10 N2 C9 121.86(12) . . ?
C10 N3 C17 107.51(11) . . ?
C10 N3 Si1 126.37(10) . . ?
C17 N3 Si1 126.11(9) . . ?
N2 C10 N3 127.68(12) . . ?
N2 C10 C11 122.51(12) . . ?
N3 C10 C11 109.61(12) . . ?
C16 C11 C12 122.07(13) . . ?
C16 C11 C10 106.25(11) . . ?
C12 C11 C10 131.66(13) . . ?
C13 C12 C11 115.63(13) . . ?
C13 C12 S3 123.38(11) . . ?
C11 C12 S3 120.99(12) . . ?
C14 C13 C12 122.07(13) . . ?
C15 C14 C13 122.90(15) . . ?
C14 C15 C16 116.42(13) . . ?
C14 C15 S4 124.41(13) . . ?
C16 C15 S4 119.16(11) . . ?
C11 C16 C15 120.46(12) . . ?
C11 C16 C17 106.36(12) . . ?
C15 C16 C17 133.18(13) . . ?
N4 C17 N3 127.57(12) . . ?
N4 C17 C16 122.57(13) . . ?
N3 C17 C16 109.72(12) . . ?
C2 N4 C17 122.31(13) 3_675 . ?
C4 S1 C18 104.27(8) . . ?
C23 C18 C19 119.72(16) . . ?
C23 C18 S1 116.99(13) . . ?
C19 C18 S1 122.63(14) . . ?
C20 C19 C18 119.53(18) . . ?
C21 C20 C19 120.21(19) . . ?
C22 C21 C20 121.3(2) . . ?
C21 C22 C23 120.02(19) . . ?
C18 C23 C22 119.17(17) . . ?
C7 S2 C24 100.82(8) . . ?
C27 C26 C25 119.3(2) . . ?
C28 C27 C26 122.7(2) . . ?
C29 C24 C25 119.22(18) . . ?
C29 C24 S2 120.16(15) . . ?
C25 C24 S2 120.11(14) . . ?
C26 C25 C24 120.18(19) . . ?
C27 C28 C29 118.9(2) . . ?
C24 C29 C28 119.6(2) . . ?
C12 S3 C30 100.20(7) . . ?
C35 C30 C31 121.04(17) . . ?
C35 C30 S3 119.13(14) . . ?
C31 C30 S3 119.83(14) . . ?
C30 C31 C32 118.0(2) . . ?
C33 C32 C31 120.7(2) . . ?
C34 C33 C32 120.6(2) . . ?
C33 C34 C35 120.6(2) . . ?
C30 C35 C34 119.01(19) . . ?
C15 S4 C36 103.71(7) . . ?
C37 C36 C41 119.23(19) . . ?
C37 C36 S4 122.89(16) . . ?
C41 C36 S4 117.55(15) . . ?
C38 C37 C36 120.7(2) . . ?
C39 C38 C37 121.8(3) . . ?
C38 C39 C40 119.9(3) . . ?
C41 C40 C39 118.7(3) . . ?
C36 C41 C40 119.5(3) . . ?

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
N3 Si1 O1 C1 -140.63(19) . . . . ?
N3 Si1 O1 C1 39.37(19) 3_675 . . . ?
N1 Si1 O1 C1 129.55(19) . . . . ?
N1 Si1 O1 C1 -50.45(19) 3_675 . . . ?
C9 N1 C2 N4 177.39(14) . . . 3_675 ?
Si1 N1 C2 N4 -9.6(2) . . . 3_675 ?
C9 N1 C2 C3 -2.47(16) . . . . ?
Si1 N1 C2 C3 170.49(10) . . . . ?
N4 C2 C3 C8 179.93(14) 3_675 . . . ?
N1 C2 C3 C8 -0.20(17) . . . . ?
N4 C2 C3 C4 6.0(3) 3_675 . . . ?
N1 C2 C3 C4 -174.14(16) . . . . ?
C8 C3 C4 C5 3.0(2) . . . . ?
C2 C3 C4 C5 176.20(16) . . . . ?
C8 C3 C4 S1 -177.41(12) . . . . ?
C2 C3 C4 S1 -4.2(2) . . . . ?
C3 C4 C5 C6 -5.3(3) . . . . ?
S1 C4 C5 C6 175.12(14) . . . . ?
C4 C5 C6 C7 2.0(3) . . . . ?
C5 C6 C7 C8 3.7(2) . . . . ?
C5 C6 C7 S2 -176.18(14) . . . . ?
C4 C3 C8 C7 2.7(2) . . . . ?
C2 C3 C8 C7 -172.09(14) . . . . ?
C4 C3 C8 C9 177.39(14) . . . . ?
C2 C3 C8 C9 2.66(16) . . . . ?
C6 C7 C8 C3 -5.9(2) . . . . ?
S2 C7 C8 C3 173.94(12) . . . . ?
C6 C7 C8 C9 -179.10(16) . . . . ?
S2 C7 C8 C9 0.7(2) . . . . ?
C2 N1 C9 N2 -173.77(14) . . . . ?
Si1 N1 C9 N2 13.3(2) . . . . ?
C2 N1 C9 C8 4.20(16) . . . . ?
Si1 N1 C9 C8 -168.73(10) . . . . ?
C3 C8 C9 N2 173.72(13) . . . . ?
C7 C8 C9 N2 -12.3(3) . . . . ?
C3 C8 C9 N1 -4.34(16) . . . . ?
C7 C8 C9 N1 169.64(16) . . . . ?
N1 C9 N2 C10 -9.3(2) . . . . ?
C8 C9 N2 C10 172.92(13) . . . . ?
C9 N2 C10 N3 -2.5(2) . . . . ?
C9 N2 C10 C11 -176.66(13) . . . . ?
C17 N3 C10 N2 -171.50(14) . . . . ?
Si1 N3 C10 N2 9.3(2) . . . . ?
C17 N3 C10 C11 3.26(15) . . . . ?
Si1 N3 C10 C11 -175.90(9) . . . . ?
N2 C10 C11 C16 168.24(13) . . . . ?
N3 C10 C11 C16 -6.86(15) . . . . ?
N2 C10 C11 C12 -13.4(2) . . . . ?
N3 C10 C11 C12 171.53(14) . . . . ?
C16 C11 C12 C13 -4.3(2) . . . . ?
C10 C11 C12 C13 177.52(14) . . . . ?
C16 C11 C12 S3 175.27(11) . . . . ?
C10 C11 C12 S3 -2.9(2) . . . . ?
C11 C12 C13 C14 -1.6(2) . . . . ?
S3 C12 C13 C14 178.87(12) . . . . ?
C12 C13 C14 C15 3.8(2) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C13 C14 C15 S4 -179.35(12) . . . . ?
C12 C11 C16 C15 8.1(2) . . . . ?
C10 C11 C16 C15 -173.30(13) . . . . ?
C12 C11 C16 C17 -171.17(13) . . . . ?
C10 C11 C16 C17 7.41(15) . . . . ?
C14 C15 C16 C11 -5.7(2) . . . . ?
S4 C15 C16 C11 173.62(11) . . . . ?
C14 C15 C16 C17 173.38(15) . . . . ?
S4 C15 C16 C17 -7.3(2) . . . . ?
C10 N3 C17 N4 -174.26(14) . . . . ?
Si1 N3 C17 N4 4.9(2) . . . . ?
C10 N3 C17 C16 1.48(15) . . . . ?
Si1 N3 C17 C16 -179.35(9) . . . . ?
C11 C16 C17 N4 170.23(13) . . . . ?
C15 C16 C17 N4 -8.9(2) . . . . ?
C11 C16 C17 N3 -5.77(15) . . . . ?
C15 C16 C17 N3 175.07(15) . . . . ?
N3 C17 N4 C2 1.5(2) . . . 3_675 ?
C16 C17 N4 C2 -173.70(13) . . . 3_675 ?
C5 C4 S1 C18 -13.21(18) . . . . ?
C3 C4 S1 C18 167.23(13) . . . . ?
C4 S1 C18 C23 132.38(13) . . . . ?
C4 S1 C18 C19 -56.99(15) . . . . ?
C23 C18 C19 C20 -1.1(2) . . . . ?
S1 C18 C19 C20 -171.46(14) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C20 C21 C22 C23 -2.4(3) . . . . ?
C19 C18 C23 C22 0.1(2) . . . . ?
S1 C18 C23 C22 171.05(13) . . . . ?
C21 C22 C23 C18 1.6(3) . . . . ?
C6 C7 S2 C24 33.55(16) . . . . ?
C8 C7 S2 C24 -146.28(14) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C7 S2 C24 C29 -119.08(18) . . . . ?
C7 S2 C24 C25 69.27(17) . . . . ?
C27 C26 C25 C24 0.3(4) . . . . ?
C29 C24 C25 C26 0.8(3) . . . . ?
S2 C24 C25 C26 172.52(18) . . . . ?
C26 C27 C28 C29 -2.4(5) . . . . ?
C25 C24 C29 C28 -2.6(4) . . . . ?
S2 C24 C29 C28 -174.3(2) . . . . ?
C27 C28 C29 C24 3.4(4) . . . . ?
C13 C12 S3 C30 7.65(15) . . . . ?
C11 C12 S3 C30 -171.90(13) . . . . ?
C12 S3 C30 C35 -86.41(16) . . . . ?
C12 S3 C30 C31 93.63(16) . . . . ?
C35 C30 C31 C32 -1.6(3) . . . . ?
S3 C30 C31 C32 178.33(18) . . . . ?
C30 C31 C32 C33 2.2(4) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 -1.8(4) . . . . ?
C31 C30 C35 C34 -0.5(3) . . . . ?
S3 C30 C35 C34 179.49(16) . . . . ?
C33 C34 C35 C30 2.3(3) . . . . ?
C14 C15 S4 C36 -3.18(16) . . . . ?
C16 C15 S4 C36 177.58(12) . . . . ?
C15 S4 C36 C37 71.93(16) . . . . ?
C15 S4 C36 C41 -114.72(14) . . . . ?
C41 C36 C37 C38 -2.5(3) . . . . ?
S4 C36 C37 C38 170.75(17) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C38 C39 C40 2.5(4) . . . . ?
C38 C39 C40 C41 -2.7(4) . . . . ?
C37 C36 C41 C40 2.1(3) . . . . ?
S4 C36 C41 C40 -171.51(16) . . . . ?
C39 C40 C41 C36 0.4(3) . . . . ?

_refine_diff_density_max         1.170
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.110


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform/methanol'
_chemical_properties_physical    Light-sensitive
