# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_nboc_desy_0m
_database_code_depnum_ccdc_archive 'CCDC 1028992'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2015-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
"(1S,3R,4R,4'S,5'S)-tert-butyl 4',5'-diphenyl-3-(phenylsulfonyl)-3,4-dihydro-1H-spiro[1,4-epiminonaphthalene-2,2'-[1,3]dioxolane]-9-carboxylate"
_chemical_name_common            ?
_chemical_melting_point          454
_chemical_formula_moiety         'C35 H33 N O6 S'
_chemical_formula_sum            'C35 H33 N O6 S'
_chemical_formula_weight         595.68
_chemical_absolute_configuration rmad


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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P2(1)2(1)2(1) '

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

_cell_length_a                   10.5513(6)
_cell_length_b                   13.4479(7)
_cell_length_c                   21.7370(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3084.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4176
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      21.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9531
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_process_details   sadabs,(bruker,2006)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19534
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5387
_reflns_number_gt                4027
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 2008)'
_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)+(0.0303P)²+0.5206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(9)
_refine_ls_number_reflns         5387
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
S1 S 0.86550(8) 1.05845(6) 0.23896(3) 0.0566(2) Uani 1 1 d . . .
O1 O 0.88323(17) 0.82613(13) 0.14917(9) 0.0486(5) Uani 1 1 d . . .
O2 O 0.80917(16) 0.97402(13) 0.11226(8) 0.0467(5) Uani 1 1 d . . .
O3 O 0.7443(2) 1.01051(18) 0.24614(10) 0.0784(7) Uani 1 1 d . . .
O4 O 0.9384(2) 1.08398(18) 0.29265(9) 0.0779(7) Uani 1 1 d . . .
O5 O 1.1488(2) 1.08696(15) 0.02094(9) 0.0623(6) Uani 1 1 d . . .
O6 O 1.20535(18) 1.16563(14) 0.10941(9) 0.0545(5) Uani 1 1 d . . .
N1 N 1.0648(2) 1.04234(15) 0.11327(9) 0.0404(5) Uani 1 1 d . . .
C1 C 1.0303(3) 0.9405(2) 0.09403(12) 0.0440(7) Uani 1 1 d . . .
H1 H 1.0116 0.9320 0.0502 0.053 Uiso 1 1 calc R . .
C2 C 0.9168(2) 0.9262(2) 0.13813(12) 0.0418(7) Uani 1 1 d . . .
C3 C 0.9661(3) 0.9747(2) 0.19800(12) 0.0436(7) Uani 1 1 d . . .
H3 H 0.9851 0.9200 0.2263 0.052 Uiso 1 1 calc R . .
C4 C 1.0960(2) 1.0184(2) 0.17786(12) 0.0423(7) Uani 1 1 d . . .
H4 H 1.1289 1.0734 0.2028 0.051 Uiso 1 1 calc R . .
C5 C 1.1823(3) 0.9292(2) 0.17093(13) 0.0453(7) Uani 1 1 d . . .
C6 C 1.1407(3) 0.8804(2) 0.11852(13) 0.0466(7) Uani 1 1 d . . .
C7 C 1.1916(3) 0.7905(2) 0.10101(16) 0.0612(9) Uani 1 1 d . . .
H7 H 1.1617 0.7566 0.0666 0.073 Uiso 1 1 calc R . .
C8 C 1.2898(4) 0.7521(3) 0.1368(2) 0.0759(11) Uani 1 1 d . . .
H8 H 1.3278 0.6925 0.1253 0.091 Uiso 1 1 calc R . .
C9 C 1.3313(3) 0.8001(3) 0.18840(19) 0.0724(11) Uani 1 1 d . . .
H9 H 1.3965 0.7725 0.2116 0.087 Uiso 1 1 calc R . .
C10 C 1.2776(3) 0.8894(3) 0.20663(15) 0.0605(9) Uani 1 1 d . . .
H10 H 1.3052 0.9217 0.2420 0.073 Uiso 1 1 calc R . .
C11 C 0.7070(2) 0.90257(19) 0.10747(13) 0.0414(7) Uani 1 1 d . . .
H11 H 0.6513 0.9079 0.1434 0.050 Uiso 1 1 calc R . .
C12 C 0.7793(3) 0.8033(2) 0.10921(13) 0.0412(7) Uani 1 1 d . . .
H12 H 0.8115 0.7877 0.0680 0.049 Uiso 1 1 calc R . .
C13 C 0.7044(3) 0.71751(19) 0.13298(13) 0.0420(7) Uani 1 1 d . . .
C14 C 0.6470(3) 0.6524(2) 0.09292(14) 0.0539(8) Uani 1 1 d . . .
H14 H 0.6586 0.6607 0.0508 0.065 Uiso 1 1 calc R . .
C15 C 0.5725(3) 0.5747(2) 0.11376(18) 0.0690(9) Uani 1 1 d . . .
H15 H 0.5354 0.5311 0.0859 0.083 Uiso 1 1 calc R . .
C16 C 0.5537(3) 0.5624(3) 0.17515(18) 0.0694(10) Uani 1 1 d . . .
H16 H 0.5031 0.5108 0.1895 0.083 Uiso 1 1 calc R . .
C17 C 0.6098(3) 0.6265(3) 0.21558(17) 0.0722(10) Uani 1 1 d . . .
H17 H 0.5974 0.6178 0.2576 0.087 Uiso 1 1 calc R . .
C18 C 0.6844(3) 0.7040(2) 0.19519(15) 0.0589(9) Uani 1 1 d . . .
H18 H 0.7213 0.7472 0.2234 0.071 Uiso 1 1 calc R . .
C19 C 0.6328(3) 0.91999(18) 0.05006(12) 0.0411(7) Uani 1 1 d . . .
C20 C 0.6895(3) 0.9377(2) -0.00566(13) 0.0557(8) Uani 1 1 d . . .
H20 H 0.7772 0.9444 -0.0076 0.067 Uiso 1 1 calc R . .
C21 C 0.6189(4) 0.9457(2) -0.05884(14) 0.0635(9) Uani 1 1 d . . .
H21 H 0.6592 0.9574 -0.0962 0.076 Uiso 1 1 calc R . .
C22 C 0.4899(4) 0.9364(2) -0.05692(17) 0.0685(10) Uani 1 1 d . . .
H22 H 0.4422 0.9402 -0.0928 0.082 Uiso 1 1 calc R . .
C23 C 0.4327(3) 0.9215(3) -0.00208(18) 0.0803(11) Uani 1 1 d . . .
H23 H 0.3449 0.9165 -0.0005 0.096 Uiso 1 1 calc R . .
C24 C 0.5018(3) 0.9136(2) 0.05188(14) 0.0625(9) Uani 1 1 d . . .
H24 H 0.4604 0.9040 0.0892 0.075 Uiso 1 1 calc R . .
C25 C 0.8451(3) 1.1678(2) 0.19515(12) 0.0493(8) Uani 1 1 d . . .
C26 C 0.7358(3) 1.1822(3) 0.16247(14) 0.0605(9) Uani 1 1 d . . .
H26 H 0.6732 1.1334 0.1617 0.073 Uiso 1 1 calc R . .
C27 C 0.7196(4) 1.2707(3) 0.13046(16) 0.0749(11) Uani 1 1 d . . .
H27 H 0.6445 1.2820 0.1092 0.090 Uiso 1 1 calc R . .
C28 C 0.8121(4) 1.3410(3) 0.12982(15) 0.0738(10) Uani 1 1 d . . .
H28 H 0.8009 1.3992 0.1074 0.089 Uiso 1 1 calc R . .
C29 C 0.9221(4) 1.3260(3) 0.16222(16) 0.0663(9) Uani 1 1 d . . .
H29 H 0.9858 1.3738 0.1614 0.080 Uiso 1 1 calc R . .
C30 C 0.9381(3) 1.2402(2) 0.19600(14) 0.0594(9) Uani 1 1 d . . .
H30 H 1.0112 1.2310 0.2192 0.071 Uiso 1 1 calc R . .
C31 C 1.1438(3) 1.0976(2) 0.07603(14) 0.0478(7) Uani 1 1 d . . .
C32 C 1.2884(3) 1.2397(2) 0.07965(14) 0.0594(9) Uani 1 1 d . . .
C33 C 1.2128(4) 1.3005(3) 0.03453(18) 0.0949(13) Uani 1 1 d . . .
H33A H 1.1796 1.2578 0.0030 0.142 Uiso 1 1 calc R . .
H33B H 1.2665 1.3499 0.0162 0.142 Uiso 1 1 calc R . .
H33C H 1.1440 1.3325 0.0556 0.142 Uiso 1 1 calc R . .
C34 C 1.3305(4) 1.3024(3) 0.13382(16) 0.0882(12) Uani 1 1 d . . .
H34A H 1.2577 1.3319 0.1530 0.132 Uiso 1 1 calc R . .
H34B H 1.3864 1.3539 0.1197 0.132 Uiso 1 1 calc R . .
H34C H 1.3741 1.2612 0.1630 0.132 Uiso 1 1 calc R . .
C35 C 1.3988(3) 1.1891(3) 0.04904(19) 0.0988(14) Uani 1 1 d . . .
H35A H 1.4424 1.1484 0.0785 0.148 Uiso 1 1 calc R . .
H35B H 1.4559 1.2384 0.0331 0.148 Uiso 1 1 calc R . .
H35C H 1.3686 1.1482 0.0159 0.148 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
S1 O4 1.439(2) . ?
S1 O3 1.441(2) . ?
S1 C25 1.765(3) . ?
S1 C3 1.786(3) . ?
O1 C2 1.412(3) . ?
O1 C12 1.432(3) . ?
O2 C2 1.421(3) . ?
O2 C11 1.448(3) . ?
O5 C31 1.207(3) . ?
O6 C31 1.336(3) . ?
O6 C32 1.476(3) . ?
N1 C31 1.379(3) . ?
N1 C1 1.477(3) . ?
N1 C4 1.478(3) . ?
C1 C6 1.515(4) . ?
C1 C2 1.545(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.546(4) . ?
C3 C4 1.555(4) . ?
C3 H3 0.9800 . ?
C4 C5 1.514(4) . ?
C4 H4 0.9800 . ?
C5 C10 1.379(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.377(4) . ?
C7 C8 1.394(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C19 1.492(4) . ?
C11 C12 1.538(4) . ?
C11 H11 0.9800 . ?
C12 C13 1.490(4) . ?
C12 H12 0.9800 . ?
C13 C14 1.376(4) . ?
C13 C18 1.381(4) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.359(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.372(4) . ?
C19 C24 1.385(4) . ?
C20 C21 1.380(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.350(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.369(4) . ?
C25 C30 1.383(4) . ?
C26 C27 1.389(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.359(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C32 C35 1.504(5) . ?
C32 C33 1.506(5) . ?
C32 C34 1.515(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 S1 O3 119.57(14) . . ?
O4 S1 C25 107.70(15) . . ?
O3 S1 C25 108.84(15) . . ?
O4 S1 C3 103.70(13) . . ?
O3 S1 C3 107.43(13) . . ?
C25 S1 C3 109.20(13) . . ?
C2 O1 C12 107.08(19) . . ?
C2 O2 C11 108.87(18) . . ?
C31 O6 C32 120.8(2) . . ?
C31 N1 C1 118.8(2) . . ?
C31 N1 C4 122.7(2) . . ?
C1 N1 C4 97.04(19) . . ?
N1 C1 C6 101.9(2) . . ?
N1 C1 C2 97.5(2) . . ?
C6 C1 C2 108.1(2) . . ?
N1 C1 H1 115.7 . . ?
C6 C1 H1 115.7 . . ?
C2 C1 H1 115.7 . . ?
O1 C2 O2 107.3(2) . . ?
O1 C2 C1 114.7(2) . . ?
O2 C2 C1 108.5(2) . . ?
O1 C2 C3 110.1(2) . . ?
O2 C2 C3 114.3(2) . . ?
C1 C2 C3 102.1(2) . . ?
C2 C3 C4 102.7(2) . . ?
C2 C3 S1 119.1(2) . . ?
C4 C3 S1 115.21(19) . . ?
C2 C3 H3 106.3 . . ?
C4 C3 H3 106.3 . . ?
S1 C3 H3 106.3 . . ?
N1 C4 C5 102.2(2) . . ?
N1 C4 C3 98.8(2) . . ?
C5 C4 C3 104.9(2) . . ?
N1 C4 H4 116.2 . . ?
C5 C4 H4 116.2 . . ?
C3 C4 H4 116.2 . . ?
C10 C5 C6 120.7(3) . . ?
C10 C5 C4 133.6(3) . . ?
C6 C5 C4 105.5(2) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 C1 132.2(3) . . ?
C5 C6 C1 106.2(2) . . ?
C6 C7 C8 117.4(3) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 H7 121.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C9 118.3(3) . . ?
C5 C10 H10 120.9 . . ?
C9 C10 H10 120.9 . . ?
O2 C11 C19 110.3(2) . . ?
O2 C11 C12 101.83(19) . . ?
C19 C11 C12 114.7(2) . . ?
O2 C11 H11 109.9 . . ?
C19 C11 H11 109.9 . . ?
C12 C11 H11 109.9 . . ?
O1 C12 C13 111.2(2) . . ?
O1 C12 C11 102.0(2) . . ?
C13 C12 C11 114.7(2) . . ?
O1 C12 H12 109.6 . . ?
C13 C12 H12 109.6 . . ?
C11 C12 H12 109.6 . . ?
C14 C13 C18 118.0(3) . . ?
C14 C13 C12 120.4(3) . . ?
C18 C13 C12 121.5(3) . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 C11 122.4(2) . . ?
C24 C19 C11 119.4(3) . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
C26 C25 C30 120.4(3) . . ?
C26 C25 S1 120.0(3) . . ?
C30 C25 S1 119.5(2) . . ?
C25 C26 C27 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 120.9(3) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 119.7(3) . . ?
C29 C30 H30 120.2 . . ?
C25 C30 H30 120.2 . . ?
O5 C31 O6 126.8(3) . . ?
O5 C31 N1 123.0(3) . . ?
O6 C31 N1 110.1(2) . . ?
O6 C32 C35 110.4(3) . . ?
O6 C32 C33 109.7(3) . . ?
C35 C32 C33 111.6(3) . . ?
O6 C32 C34 102.1(2) . . ?
C35 C32 C34 111.6(3) . . ?
C33 C32 C34 111.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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
C31 N1 C1 C6 85.3(3) . . . . ?
C4 N1 C1 C6 -48.2(2) . . . . ?
C31 N1 C1 C2 -164.3(2) . . . . ?
C4 N1 C1 C2 62.1(2) . . . . ?
C12 O1 C2 O2 22.6(3) . . . . ?
C12 O1 C2 C1 -98.0(2) . . . . ?
C12 O1 C2 C3 147.6(2) . . . . ?
C11 O2 C2 O1 0.3(3) . . . . ?
C11 O2 C2 C1 124.8(2) . . . . ?
C11 O2 C2 C3 -122.1(2) . . . . ?
N1 C1 C2 O1 -159.3(2) . . . . ?
C6 C1 C2 O1 -54.1(3) . . . . ?
N1 C1 C2 O2 80.7(2) . . . . ?
C6 C1 C2 O2 -174.1(2) . . . . ?
N1 C1 C2 C3 -40.3(2) . . . . ?
C6 C1 C2 C3 64.9(3) . . . . ?
O1 C2 C3 C4 127.2(2) . . . . ?
O2 C2 C3 C4 -111.9(2) . . . . ?
C1 C2 C3 C4 5.0(3) . . . . ?
O1 C2 C3 S1 -104.1(2) . . . . ?
O2 C2 C3 S1 16.7(3) . . . . ?
C1 C2 C3 S1 133.6(2) . . . . ?
O4 S1 C3 C2 177.0(2) . . . . ?
O3 S1 C3 C2 49.5(2) . . . . ?
C25 S1 C3 C2 -68.4(2) . . . . ?
O4 S1 C3 C4 -60.4(2) . . . . ?
O3 S1 C3 C4 172.10(19) . . . . ?
C25 S1 C3 C4 54.2(2) . . . . ?
C31 N1 C4 C5 -82.4(3) . . . . ?
C1 N1 C4 C5 48.6(2) . . . . ?
C31 N1 C4 C3 170.2(2) . . . . ?
C1 N1 C4 C3 -58.9(2) . . . . ?
C2 C3 C4 N1 32.1(2) . . . . ?
S1 C3 C4 N1 -98.9(2) . . . . ?
C2 C3 C4 C5 -73.2(2) . . . . ?
S1 C3 C4 C5 155.81(19) . . . . ?
N1 C4 C5 C10 154.0(3) . . . . ?
C3 C4 C5 C10 -103.3(3) . . . . ?
N1 C4 C5 C6 -31.2(3) . . . . ?
C3 C4 C5 C6 71.5(3) . . . . ?
C10 C5 C6 C7 1.0(4) . . . . ?
C4 C5 C6 C7 -174.6(3) . . . . ?
C10 C5 C6 C1 175.8(2) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
N1 C1 C6 C7 -155.1(3) . . . . ?
C2 C1 C6 C7 102.8(3) . . . . ?
N1 C1 C6 C5 30.8(3) . . . . ?
C2 C1 C6 C5 -71.3(3) . . . . ?
C5 C6 C7 C8 -2.2(4) . . . . ?
C1 C6 C7 C8 -175.5(3) . . . . ?
C6 C7 C8 C9 2.0(5) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C6 C5 C10 C9 0.6(4) . . . . ?
C4 C5 C10 C9 174.7(3) . . . . ?
C8 C9 C10 C5 -0.8(5) . . . . ?
C2 O2 C11 C19 -143.1(2) . . . . ?
C2 O2 C11 C12 -20.9(3) . . . . ?
C2 O1 C12 C13 -157.5(2) . . . . ?
C2 O1 C12 C11 -34.8(2) . . . . ?
O2 C11 C12 O1 33.4(2) . . . . ?
C19 C11 C12 O1 152.5(2) . . . . ?
O2 C11 C12 C13 153.8(2) . . . . ?
C19 C11 C12 C13 -87.2(3) . . . . ?
O1 C12 C13 C14 -147.0(3) . . . . ?
C11 C12 C13 C14 97.9(3) . . . . ?
O1 C12 C13 C18 36.7(4) . . . . ?
C11 C12 C13 C18 -78.4(3) . . . . ?
C18 C13 C14 C15 -0.7(4) . . . . ?
C12 C13 C14 C15 -177.2(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 0.5(5) . . . . ?
C16 C17 C18 C13 -0.5(5) . . . . ?
C14 C13 C18 C17 0.6(4) . . . . ?
C12 C13 C18 C17 177.0(3) . . . . ?
O2 C11 C19 C20 44.7(3) . . . . ?
C12 C11 C19 C20 -69.5(3) . . . . ?
O2 C11 C19 C24 -138.5(3) . . . . ?
C12 C11 C19 C24 107.3(3) . . . . ?
C24 C19 C20 C21 -2.1(4) . . . . ?
C11 C19 C20 C21 174.8(3) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 1.5(5) . . . . ?
C21 C22 C23 C24 -1.3(6) . . . . ?
C22 C23 C24 C19 -0.6(6) . . . . ?
C20 C19 C24 C23 2.3(5) . . . . ?
C11 C19 C24 C23 -174.7(3) . . . . ?
O4 S1 C25 C26 -146.2(2) . . . . ?
O3 S1 C25 C26 -15.2(3) . . . . ?
C3 S1 C25 C26 101.8(3) . . . . ?
O4 S1 C25 C30 31.3(3) . . . . ?
O3 S1 C25 C30 162.3(2) . . . . ?
C3 S1 C25 C30 -80.7(2) . . . . ?
C30 C25 C26 C27 -0.3(4) . . . . ?
S1 C25 C26 C27 177.3(2) . . . . ?
C25 C26 C27 C28 2.0(5) . . . . ?
C26 C27 C28 C29 -1.5(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 C25 2.4(5) . . . . ?
C26 C25 C30 C29 -1.9(4) . . . . ?
S1 C25 C30 C29 -179.5(2) . . . . ?
C32 O6 C31 O5 1.1(5) . . . . ?
C32 O6 C31 N1 -175.1(2) . . . . ?
C1 N1 C31 O5 29.1(4) . . . . ?
C4 N1 C31 O5 150.3(3) . . . . ?
C1 N1 C31 O6 -154.5(2) . . . . ?
C4 N1 C31 O6 -33.3(3) . . . . ?
C31 O6 C32 C35 -64.0(4) . . . . ?
C31 O6 C32 C33 59.4(4) . . . . ?
C31 O6 C32 C34 177.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.033
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
