# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_150428f
_database_code_depnum_ccdc_archive 'CCDC 1434265'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2016-01-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 N O4 P S'
_chemical_formula_weight         631.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   13.8300(11)
_cell_length_b                   21.2702(18)
_cell_length_c                   14.1309(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.452(3)
_cell_angle_gamma                90.00
_cell_volume                     3619.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1743
_cell_measurement_theta_min      2.523
_cell_measurement_theta_max      19.569

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9300
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6377
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2811
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6377
_reflns_number_gt                2025
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0197P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6377
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2249
_refine_ls_R_factor_gt           0.0994
_refine_ls_wR_factor_ref         0.2490
_refine_ls_wR_factor_gt          0.2293
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.4299(5) 0.1504(3) 0.4327(5) 0.0447(16) Uani 1 1 d . . .
O1 O 0.0325(4) 0.2028(2) 0.1255(4) 0.0577(15) Uani 1 1 d . . .
O2 O 0.4402(4) 0.2468(2) 0.5079(5) 0.0567(16) Uani 1 1 d . . .
O3 O 0.6000(4) 0.1530(2) 0.6217(4) 0.0585(15) Uani 1 1 d . . .
O4 O 0.5941(4) 0.0827(2) 0.4798(4) 0.0665(16) Uani 1 1 d . . .
P1 P 0.04219(17) 0.20346(10) 0.23286(18) 0.0491(6) Uani 1 1 d . . .
S1 S 0.56953(16) 0.14261(10) 0.5117(2) 0.0522(6) Uani 1 1 d . . .
C1 C 0.3859(7) 0.2115(4) 0.4330(7) 0.042(2) Uani 1 1 d . . .
C2 C 0.2756(6) 0.2289(3) 0.3342(6) 0.0360(18) Uani 1 1 d . . .
C3 C 0.2875(6) 0.2082(3) 0.2373(6) 0.0416(19) Uani 1 1 d . . .
C4 C 0.3034(6) 0.1378(3) 0.2399(7) 0.044(2) Uani 1 1 d . . .
C5 C 0.3681(6) 0.1109(3) 0.3400(7) 0.044(2) Uani 1 1 d . . .
C6 C 0.3748(7) 0.0448(3) 0.3505(7) 0.059(2) Uani 1 1 d . . .
H6 H 0.4178 0.0259 0.4178 0.070 Uiso 1 1 calc R . .
C7 C 0.3161(7) 0.0092(4) 0.2583(8) 0.062(2) Uani 1 1 d . . .
H7 H 0.3180 -0.0343 0.2649 0.074 Uiso 1 1 calc R . .
C8 C 0.2565(7) 0.0344(4) 0.1598(8) 0.060(2) Uani 1 1 d . . .
C9 C 0.2468(6) 0.1008(4) 0.1529(7) 0.053(2) Uani 1 1 d . . .
H9 H 0.1998 0.1193 0.0861 0.064 Uiso 1 1 calc R . .
C10 C 0.1934(8) -0.0036(4) 0.0602(8) 0.097(3) Uani 1 1 d . . .
H10A H 0.2244 -0.0451 0.0721 0.146 Uiso 1 1 calc R . .
H10B H 0.1979 0.0158 0.0011 0.146 Uiso 1 1 calc R . .
H10C H 0.1172 -0.0061 0.0429 0.146 Uiso 1 1 calc R . .
C11 C 0.2947(6) 0.2411(3) 0.1630(6) 0.043(2) Uani 1 1 d . . .
H11 H 0.3198 0.2189 0.1226 0.051 Uiso 1 1 calc R . .
C12 C 0.2693(6) 0.3082(3) 0.1329(6) 0.0383(19) Uani 1 1 d . . .
C13 C 0.1639(7) 0.3312(3) 0.0882(6) 0.045(2) Uani 1 1 d . . .
H13 H 0.1079 0.3055 0.0847 0.054 Uiso 1 1 calc R . .
C14 C 0.1380(6) 0.3924(3) 0.0477(6) 0.049(2) Uani 1 1 d . . .
H14 H 0.0654 0.4070 0.0172 0.058 Uiso 1 1 calc R . .
C15 C 0.2211(8) 0.4313(3) 0.0529(6) 0.053(2) Uani 1 1 d . . .
C16 C 0.3267(7) 0.4088(4) 0.0996(6) 0.057(2) Uani 1 1 d . . .
H16 H 0.3837 0.4348 0.1059 0.069 Uiso 1 1 calc R . .
C17 C 0.3507(7) 0.3465(3) 0.1385(6) 0.051(2) Uani 1 1 d . . .
H17 H 0.4229 0.3314 0.1683 0.062 Uiso 1 1 calc R . .
C18 C 0.1908(8) 0.4972(3) 0.0023(7) 0.087(3) Uani 1 1 d . . .
H18A H 0.2483 0.5263 0.0472 0.131 Uiso 1 1 calc R . .
H18B H 0.1219 0.5103 -0.0029 0.131 Uiso 1 1 calc R . .
H18C H 0.1832 0.4963 -0.0690 0.131 Uiso 1 1 calc R . .
C19 C 0.1817(6) 0.1927(3) 0.3424(6) 0.047(2) Uani 1 1 d . . .
H19A H 0.1839 0.2052 0.4094 0.057 Uiso 1 1 calc R . .
H19B H 0.1988 0.1482 0.3480 0.057 Uiso 1 1 calc R . .
C20 C 0.2609(6) 0.3002(3) 0.3422(6) 0.046(2) Uani 1 1 d . . .
H20A H 0.3194 0.3224 0.3385 0.069 Uiso 1 1 calc R . .
H20B H 0.2636 0.3095 0.4099 0.069 Uiso 1 1 calc R . .
H20C H 0.1905 0.3132 0.2831 0.069 Uiso 1 1 calc R . .
C21 C -0.0341(6) 0.1411(4) 0.2495(7) 0.058(2) Uani 1 1 d . . .
C22 C -0.0119(7) 0.0814(4) 0.2298(7) 0.074(3) Uani 1 1 d . . .
H22 H 0.0423 0.0744 0.2103 0.089 Uiso 1 1 calc R . .
C23 C -0.0712(9) 0.0312(5) 0.2391(8) 0.085(3) Uani 1 1 d . . .
H23 H -0.0532 -0.0096 0.2295 0.102 Uiso 1 1 calc R . .
C24 C -0.1546(9) 0.0404(5) 0.2619(8) 0.092(3) Uani 1 1 d . . .
H24 H -0.1977 0.0066 0.2610 0.111 Uiso 1 1 calc R . .
C25 C -0.1753(8) 0.0994(5) 0.2862(8) 0.091(3) Uani 1 1 d . . .
H25 H -0.2293 0.1059 0.3062 0.109 Uiso 1 1 calc R . .
C26 C -0.1125(7) 0.1507(4) 0.2800(7) 0.073(3) Uani 1 1 d . . .
H26 H -0.1250 0.1911 0.2969 0.088 Uiso 1 1 calc R . .
C27 C -0.0097(6) 0.2764(4) 0.2593(8) 0.052(2) Uani 1 1 d . . .
C28 C 0.0061(6) 0.2923(4) 0.3585(8) 0.062(2) Uani 1 1 d . . .
H28 H 0.0449 0.2653 0.4170 0.074 Uiso 1 1 calc R . .
C29 C -0.0351(7) 0.3487(5) 0.3739(9) 0.077(3) Uani 1 1 d . . .
H29 H -0.0235 0.3599 0.4423 0.092 Uiso 1 1 calc R . .
C30 C -0.0926(8) 0.3871(4) 0.2871(11) 0.080(3) Uani 1 1 d . . .
H30 H -0.1223 0.4242 0.2966 0.096 Uiso 1 1 calc R . .
C31 C -0.1079(7) 0.3731(4) 0.1879(10) 0.079(3) Uani 1 1 d . . .
H31 H -0.1453 0.4007 0.1301 0.095 Uiso 1 1 calc R . .
C32 C -0.0666(6) 0.3166(4) 0.1735(8) 0.070(3) Uani 1 1 d . . .
H32 H -0.0776 0.3059 0.1051 0.084 Uiso 1 1 calc R . .
C33 C 0.6206(6) 0.2023(4) 0.4615(7) 0.052(2) Uani 1 1 d . . .
C34 C 0.6031(7) 0.1970(4) 0.3601(8) 0.066(3) Uani 1 1 d . . .
H34 H 0.5670 0.1620 0.3183 0.079 Uiso 1 1 calc R . .
C35 C 0.6396(8) 0.2448(5) 0.3181(9) 0.086(3) Uani 1 1 d . . .
H35 H 0.6259 0.2428 0.2468 0.104 Uiso 1 1 calc R . .
C36 C 0.6946(8) 0.2936(5) 0.3816(10) 0.088(3) Uani 1 1 d . . .
H36 H 0.7224 0.3242 0.3545 0.106 Uiso 1 1 calc R . .
C37 C 0.7113(8) 0.3000(5) 0.4845(10) 0.095(3) Uani 1 1 d . . .
H37 H 0.7485 0.3351 0.5255 0.114 Uiso 1 1 calc R . .
C38 C 0.6738(7) 0.2551(5) 0.5279(8) 0.076(3) Uani 1 1 d . . .
H38 H 0.6827 0.2591 0.5973 0.091 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.432(9) . ?
N1 C1 1.435(8) . ?
N1 S1 1.697(6) . ?
O1 P1 1.456(5) . ?
O2 C1 1.211(8) . ?
O3 S1 1.414(5) . ?
O4 S1 1.447(5) . ?
P1 C21 1.780(8) . ?
P1 C19 1.798(7) . ?
P1 C27 1.824(8) . ?
S1 C33 1.762(8) . ?
C1 C2 1.524(10) . ?
C2 C3 1.523(9) . ?
C2 C20 1.541(8) . ?
C2 C19 1.562(9) . ?
C3 C11 1.306(8) . ?
C3 C4 1.512(9) . ?
C4 C9 1.340(9) . ?
C4 C5 1.373(9) . ?
C5 C6 1.412(9) . ?
C6 C7 1.375(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.332(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(10) . ?
C8 C10 1.478(10) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.480(9) . ?
C11 H11 0.9300 . ?
C12 C17 1.360(9) . ?
C12 C13 1.363(9) . ?
C13 C14 1.395(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.360(9) . ?
C15 C18 1.537(9) . ?
C16 C17 1.410(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.365(10) . ?
C21 C22 1.367(10) . ?
C22 C23 1.391(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.356(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(12) . ?
C24 H24 0.9300 . ?
C25 C26 1.424(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.351(10) . ?
C27 C32 1.372(10) . ?
C28 C29 1.389(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.359(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.345(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.386(11) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.334(10) . ?
C33 C38 1.417(11) . ?
C34 C35 1.391(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.337(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.363(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.366(11) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

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
C5 N1 C1 118.1(6) . . ?
C5 N1 S1 121.3(5) . . ?
C1 N1 S1 115.7(5) . . ?
O1 P1 C21 111.9(4) . . ?
O1 P1 C19 113.9(3) . . ?
C21 P1 C19 104.3(3) . . ?
O1 P1 C27 112.2(4) . . ?
C21 P1 C27 106.7(4) . . ?
C19 P1 C27 107.2(4) . . ?
O3 S1 O4 119.4(3) . . ?
O3 S1 N1 109.6(3) . . ?
O4 S1 N1 104.3(3) . . ?
O3 S1 C33 111.6(4) . . ?
O4 S1 C33 107.9(4) . . ?
N1 S1 C33 102.5(3) . . ?
O2 C1 N1 118.9(7) . . ?
O2 C1 C2 124.1(7) . . ?
N1 C1 C2 116.9(7) . . ?
C3 C2 C1 104.6(6) . . ?
C3 C2 C20 115.3(6) . . ?
C1 C2 C20 106.3(6) . . ?
C3 C2 C19 112.7(6) . . ?
C1 C2 C19 107.8(5) . . ?
C20 C2 C19 109.6(5) . . ?
C11 C3 C4 118.9(6) . . ?
C11 C3 C2 130.8(6) . . ?
C4 C3 C2 110.0(6) . . ?
C9 C4 C5 119.4(7) . . ?
C9 C4 C3 123.1(7) . . ?
C5 C4 C3 116.9(7) . . ?
C4 C5 C6 119.9(8) . . ?
C4 C5 N1 119.4(6) . . ?
C6 C5 N1 120.6(7) . . ?
C7 C6 C5 118.1(8) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C8 C7 C6 122.8(8) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 117.5(8) . . ?
C7 C8 C10 123.1(8) . . ?
C9 C8 C10 119.2(8) . . ?
C4 C9 C8 122.0(8) . . ?
C4 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 C12 130.2(6) . . ?
C3 C11 H11 114.9 . . ?
C12 C11 H11 114.9 . . ?
C17 C12 C13 118.5(7) . . ?
C17 C12 C11 119.2(7) . . ?
C13 C12 C11 121.9(7) . . ?
C12 C13 C14 121.7(7) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 119.6(7) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 118.7(7) . . ?
C16 C15 C18 121.9(8) . . ?
C14 C15 C18 119.3(8) . . ?
C15 C16 C17 120.6(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.8(7) . . ?
C12 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 P1 116.9(5) . . ?
C2 C19 H19A 108.1 . . ?
P1 C19 H19A 108.1 . . ?
C2 C19 H19B 108.1 . . ?
P1 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.7(8) . . ?
C26 C21 P1 123.0(7) . . ?
C22 C21 P1 117.3(7) . . ?
C21 C22 C23 119.6(8) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 121.4(9) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 120.0(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 118.5(9) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 120.6(8) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C32 119.4(8) . . ?
C28 C27 P1 123.1(7) . . ?
C32 C27 P1 117.5(8) . . ?
C27 C28 C29 120.5(8) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 118.8(9) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C31 C30 C29 122.0(10) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 118.7(9) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C27 C32 C31 120.6(9) . . ?
C27 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C38 122.6(8) . . ?
C34 C33 S1 118.3(7) . . ?
C38 C33 S1 119.0(7) . . ?
C33 C34 C35 119.0(9) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 119.1(10) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C35 C36 C37 122.4(10) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 120.5(10) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 116.4(9) . . ?
C37 C38 H38 121.8 . . ?
C33 C38 H38 121.8 . . ?

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
C5 N1 S1 O3 -143.1(5) . . . . ?
C1 N1 S1 O3 62.4(5) . . . . ?
C5 N1 S1 O4 -14.2(6) . . . . ?
C1 N1 S1 O4 -168.6(5) . . . . ?
C5 N1 S1 C33 98.3(6) . . . . ?
C1 N1 S1 C33 -56.2(6) . . . . ?
C5 N1 C1 O2 -175.8(6) . . . . ?
S1 N1 C1 O2 -20.5(8) . . . . ?
C5 N1 C1 C2 0.5(9) . . . . ?
S1 N1 C1 C2 155.8(5) . . . . ?
O2 C1 C2 C3 131.3(7) . . . . ?
N1 C1 C2 C3 -44.8(7) . . . . ?
O2 C1 C2 C20 8.9(9) . . . . ?
N1 C1 C2 C20 -167.2(5) . . . . ?
O2 C1 C2 C19 -108.6(8) . . . . ?
N1 C1 C2 C19 75.3(7) . . . . ?
C1 C2 C3 C11 -111.2(9) . . . . ?
C20 C2 C3 C11 5.2(11) . . . . ?
C19 C2 C3 C11 132.0(8) . . . . ?
C1 C2 C3 C4 62.6(7) . . . . ?
C20 C2 C3 C4 179.0(6) . . . . ?
C19 C2 C3 C4 -54.2(7) . . . . ?
C11 C3 C4 C9 -52.5(10) . . . . ?
C2 C3 C4 C9 132.8(7) . . . . ?
C11 C3 C4 C5 136.3(7) . . . . ?
C2 C3 C4 C5 -38.3(9) . . . . ?
C9 C4 C5 C6 0.2(11) . . . . ?
C3 C4 C5 C6 171.8(6) . . . . ?
C9 C4 C5 N1 179.0(6) . . . . ?
C3 C4 C5 N1 -9.5(10) . . . . ?
C1 N1 C5 C4 29.8(9) . . . . ?
S1 N1 C5 C4 -124.1(6) . . . . ?
C1 N1 C5 C6 -151.5(7) . . . . ?
S1 N1 C5 C6 54.6(9) . . . . ?
C4 C5 C6 C7 0.5(12) . . . . ?
N1 C5 C6 C7 -178.2(7) . . . . ?
C5 C6 C7 C8 2.3(13) . . . . ?
C6 C7 C8 C9 -5.5(13) . . . . ?
C6 C7 C8 C10 179.8(8) . . . . ?
C5 C4 C9 C8 -3.7(12) . . . . ?
C3 C4 C9 C8 -174.6(7) . . . . ?
C7 C8 C9 C4 6.3(13) . . . . ?
C10 C8 C9 C4 -178.8(8) . . . . ?
C4 C3 C11 C12 171.3(7) . . . . ?
C2 C3 C11 C12 -15.3(14) . . . . ?
C3 C11 C12 C17 121.5(9) . . . . ?
C3 C11 C12 C13 -66.0(11) . . . . ?
C17 C12 C13 C14 0.6(11) . . . . ?
C11 C12 C13 C14 -171.9(6) . . . . ?
C12 C13 C14 C15 -0.3(11) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C13 C14 C15 C18 176.6(7) . . . . ?
C14 C15 C16 C17 2.1(12) . . . . ?
C18 C15 C16 C17 -175.5(7) . . . . ?
C13 C12 C17 C16 0.4(11) . . . . ?
C11 C12 C17 C16 173.2(7) . . . . ?
C15 C16 C17 C12 -1.8(12) . . . . ?
C3 C2 C19 P1 -63.5(7) . . . . ?
C1 C2 C19 P1 -178.4(5) . . . . ?
C20 C2 C19 P1 66.2(7) . . . . ?
O1 P1 C19 C2 42.4(6) . . . . ?
C21 P1 C19 C2 164.7(5) . . . . ?
C27 P1 C19 C2 -82.3(6) . . . . ?
O1 P1 C21 C26 -125.1(7) . . . . ?
C19 P1 C21 C26 111.3(8) . . . . ?
C27 P1 C21 C26 -1.9(9) . . . . ?
O1 P1 C21 C22 54.6(8) . . . . ?
C19 P1 C21 C22 -69.0(8) . . . . ?
C27 P1 C21 C22 177.8(7) . . . . ?
C26 C21 C22 C23 1.2(14) . . . . ?
P1 C21 C22 C23 -178.5(7) . . . . ?
C21 C22 C23 C24 3.5(15) . . . . ?
C22 C23 C24 C25 -6.1(16) . . . . ?
C23 C24 C25 C26 4.0(16) . . . . ?
C22 C21 C26 C25 -3.2(13) . . . . ?
P1 C21 C26 C25 176.5(7) . . . . ?
C24 C25 C26 C21 0.6(14) . . . . ?
O1 P1 C27 C28 -169.3(6) . . . . ?
C21 P1 C27 C28 67.7(7) . . . . ?
C19 P1 C27 C28 -43.5(7) . . . . ?
O1 P1 C27 C32 10.2(7) . . . . ?
C21 P1 C27 C32 -112.7(6) . . . . ?
C19 P1 C27 C32 136.0(6) . . . . ?
C32 C27 C28 C29 0.3(12) . . . . ?
P1 C27 C28 C29 179.8(6) . . . . ?
C27 C28 C29 C30 0.8(12) . . . . ?
C28 C29 C30 C31 -2.0(14) . . . . ?
C29 C30 C31 C32 2.2(14) . . . . ?
C28 C27 C32 C31 -0.1(12) . . . . ?
P1 C27 C32 C31 -179.6(6) . . . . ?
C30 C31 C32 C27 -1.1(13) . . . . ?
O3 S1 C33 C34 176.7(6) . . . . ?
O4 S1 C33 C34 43.6(7) . . . . ?
N1 S1 C33 C34 -66.1(7) . . . . ?
O3 S1 C33 C38 -6.3(8) . . . . ?
O4 S1 C33 C38 -139.3(6) . . . . ?
N1 S1 C33 C38 111.0(7) . . . . ?
C38 C33 C34 C35 0.9(13) . . . . ?
S1 C33 C34 C35 177.8(6) . . . . ?
C33 C34 C35 C36 2.3(14) . . . . ?
C34 C35 C36 C37 -3.5(16) . . . . ?
C35 C36 C37 C38 1.5(17) . . . . ?
C36 C37 C38 C33 1.7(14) . . . . ?
C34 C33 C38 C37 -2.8(13) . . . . ?
S1 C33 C38 C37 -179.8(7) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.500 0.500 300.5 8.9
2 0.500 0.000 1.000 300.5 8.9
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.100
