# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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 
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data_cu_dm15929_0m
_database_code_depnum_ccdc_archive 'CCDC 1448496'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;
_audit_creation_date             2015-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H20 O4'
_chemical_formula_sum            'C21 H20 O4'
_chemical_formula_weight         336.37
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_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                   5.96380(10)
_cell_length_b                   7.40110(10)
_cell_length_c                   40.7678(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1799.44(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3849
_cell_measurement_temperature    293
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      6.08
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.4681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0547 after correction.
The Ratio of minimum to maximum transmission is 0.6215.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            11730
_diffrn_reflns_point_group_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.666
_diffrn_reflns_theta_min         6.077
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.650
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                2852
_reflns_number_total             3182
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 1050 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(15)
_refine_ls_extinction_coef       0.0117(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²+0.0967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1239
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11), C12(H12),
 C18(H18)
2.d X=CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 1.0878(3) 0.0475(4) 0.14233(5) 0.0887(7) Uani 1 1 d . . . . .
O2 O 0.7484(5) 0.2867(3) 0.09351(7) 0.1128(9) Uani 1 1 d . . . . .
O3 O 1.0108(4) 0.1748(3) 0.06100(5) 0.0850(6) Uani 1 1 d . . . . .
O4 O 0.9186(4) -0.2305(4) 0.03288(5) 0.0931(7) Uani 1 1 d . . . . .
C1 C 0.8490(6) 0.0710(6) 0.31325(7) 0.0890(10) Uani 1 1 d . . . . .
H1 H 0.9855 0.1174 0.3061 0.107 Uiso 1 1 calc R . . . .
C2 C 0.8047(7) 0.0641(7) 0.34635(8) 0.1071(13) Uani 1 1 d . . . . .
H2 H 0.9116 0.1061 0.3611 0.129 Uiso 1 1 calc R . . . .
C3 C 0.6084(6) -0.0027(4) 0.35782(6) 0.0797(8) Uani 1 1 d . . . . .
H3 H 0.5797 -0.0070 0.3802 0.096 Uiso 1 1 calc R . . . .
C4 C 0.4541(6) -0.0634(5) 0.33589(7) 0.0811(9) Uani 1 1 d . . . . .
H4 H 0.3184 -0.1098 0.3434 0.097 Uiso 1 1 calc R . . . .
C5 C 0.4969(5) -0.0569(4) 0.30271(6) 0.0730(7) Uani 1 1 d . . . . .
H5 H 0.3889 -0.0992 0.2882 0.088 Uiso 1 1 calc R . . . .
C6 C 0.6962(4) 0.0110(3) 0.29044(5) 0.0521(5) Uani 1 1 d . . . . .
C7 C 0.7447(4) 0.0137(3) 0.25461(5) 0.0484(5) Uani 1 1 d . . . . .
C8 C 0.9437(4) 0.0847(3) 0.24221(6) 0.0578(6) Uani 1 1 d . . . . .
H8 H 1.0469 0.1354 0.2566 0.069 Uiso 1 1 calc R . . . .
C9 C 0.9919(4) 0.0816(3) 0.20914(6) 0.0585(6) Uani 1 1 d . . . . .
H9 H 1.1278 0.1276 0.2017 0.070 Uiso 1 1 calc R . . . .
C10 C 0.8401(4) 0.0110(3) 0.18688(6) 0.0548(5) Uani 1 1 d . . . . .
C11 C 0.6396(4) -0.0578(4) 0.19880(6) 0.0652(6) Uani 1 1 d . . . . .
H11 H 0.5346 -0.1048 0.1843 0.078 Uiso 1 1 calc R . . . .
C12 C 0.5944(4) -0.0573(4) 0.23187(6) 0.0608(6) Uani 1 1 d . . . . .
H12 H 0.4596 -0.1057 0.2393 0.073 Uiso 1 1 calc R . . . .
C13 C 0.9002(4) 0.0077(4) 0.15138(6) 0.0629(6) Uani 1 1 d . . . . .
C14 C 0.7209(4) -0.0464(4) 0.12699(6) 0.0660(7) Uani 1 1 d . . . . .
H14A H 0.5918 0.0319 0.1297 0.079 Uiso 1 1 calc R . . . .
H14B H 0.6734 -0.1692 0.1316 0.079 Uiso 1 1 calc R . . . .
C15 C 0.8024(4) -0.0349(3) 0.09173(5) 0.0584(6) Uani 1 1 d . . . . .
H15 H 0.9424 -0.1035 0.0899 0.070 Uiso 1 1 calc R . . . .
C16 C 0.8504(5) 0.1599(4) 0.08286(6) 0.0671(7) Uani 1 1 d . . . . .
C17 C 0.6358(4) -0.1118(4) 0.06749(6) 0.0636(6) Uani 1 1 d . . . . .
C18 C 0.7231(6) -0.2030(5) 0.03838(7) 0.0772(8) Uani 1 1 d . . . . .
H18 H 0.6198 -0.2428 0.0229 0.093 Uiso 1 1 calc R . . . .
C19 C 0.4172(5) -0.1008(7) 0.07046(9) 0.1010(12) Uani 1 1 d . . . . .
H19A H 0.3247 -0.1500 0.0544 0.121 Uiso 1 1 calc R . . . .
H19B H 0.3546 -0.0439 0.0886 0.121 Uiso 1 1 calc R . . . .
C20 C 1.0667(9) 0.3559(6) 0.05070(11) 0.1177(15) Uani 1 1 d . . . . .
H20A H 1.0982 0.4307 0.0697 0.141 Uiso 1 1 calc R . . . .
H20B H 0.9418 0.4088 0.0389 0.141 Uiso 1 1 calc R . . . .
C21 C 1.2637(10) 0.3466(9) 0.02955(16) 0.171(3) Uani 1 1 d . . . . .
H21A H 1.2369 0.2619 0.0122 0.256 Uiso 1 1 calc GR . . . .
H21B H 1.3909 0.3082 0.0422 0.256 Uiso 1 1 calc GR . . . .
H21C H 1.2928 0.4638 0.0204 0.256 Uiso 1 1 calc GR . . . .


_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
O1 C13 1.214(3) . ?
O2 C16 1.199(4) . ?
O3 C16 1.312(3) . ?
O3 C20 1.443(4) . ?
O4 C18 1.204(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.376(4) . ?
C1 C6 1.376(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.355(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.359(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(4) . ?
C6 C7 1.489(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.393(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C10 C11 1.387(3) . ?
C10 C13 1.491(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.514(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.520(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.514(4) . ?
C15 C17 1.512(3) . ?
C17 C18 1.461(4) . ?
C17 C19 1.312(4) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9300 . ?
C19 H19B 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.459(7) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C16 O3 C20 116.4(3) . . ?
C2 C1 H1 119.2 . . ?
C6 C1 H1 119.2 . . ?
C6 C1 C2 121.6(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 116.2(2) . . ?
C1 C6 C7 122.0(2) . . ?
C5 C6 C7 121.7(2) . . ?
C8 C7 C6 121.76(19) . . ?
C12 C7 C6 121.53(19) . . ?
C12 C7 C8 116.7(2) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 118.2(2) . . ?
C9 C10 C13 119.0(2) . . ?
C11 C10 C13 122.7(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
O1 C13 C10 120.8(2) . . ?
O1 C13 C14 121.0(2) . . ?
C10 C13 C14 118.17(19) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.35(19) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15 108.4 . . ?
C16 C15 C14 109.9(2) . . ?
C16 C15 H15 108.4 . . ?
C17 C15 C14 112.7(2) . . ?
C17 C15 H15 108.4 . . ?
C17 C15 C16 109.1(2) . . ?
O2 C16 O3 123.4(3) . . ?
O2 C16 C15 124.3(3) . . ?
O3 C16 C15 112.3(2) . . ?
C18 C17 C15 118.1(2) . . ?
C19 C17 C15 124.7(3) . . ?
C19 C17 C18 117.2(3) . . ?
O4 C18 C17 125.0(3) . . ?
O4 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?
C17 C19 H19A 120.0 . . ?
C17 C19 H19B 120.0 . . ?
H19A C19 H19B 120.0 . . ?
O3 C20 H20A 110.0 . . ?
O3 C20 H20B 110.0 . . ?
O3 C20 C21 108.3(4) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.0 . . ?
C21 C20 H20B 110.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O1 C13 C14 C15 -2.7(4) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C6 C7 C8 -2.8(4) . . . . ?
C1 C6 C7 C12 176.1(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C1 C6 C7 -178.5(3) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 178.4(3) . . . . ?
C5 C6 C7 C8 179.0(2) . . . . ?
C5 C6 C7 C12 -2.1(3) . . . . ?
C6 C1 C2 C3 0.1(7) . . . . ?
C6 C7 C8 C9 177.7(2) . . . . ?
C6 C7 C12 C11 -178.9(2) . . . . ?
C7 C8 C9 C10 1.5(4) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C8 C9 C10 C13 -179.1(2) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C9 C10 C13 O1 8.1(4) . . . . ?
C9 C10 C13 C14 -171.9(2) . . . . ?
C10 C11 C12 C7 0.9(4) . . . . ?
C10 C13 C14 C15 177.2(2) . . . . ?
C11 C10 C13 O1 -170.5(3) . . . . ?
C11 C10 C13 C14 9.6(4) . . . . ?
C12 C7 C8 C9 -1.2(3) . . . . ?
C13 C10 C11 C12 177.9(3) . . . . ?
C13 C14 C15 C16 -65.7(3) . . . . ?
C13 C14 C15 C17 172.4(2) . . . . ?
C14 C15 C16 O2 -33.0(4) . . . . ?
C14 C15 C16 O3 149.7(2) . . . . ?
C14 C15 C17 C18 -146.0(3) . . . . ?
C14 C15 C17 C19 34.9(5) . . . . ?
C15 C17 C18 O4 4.1(5) . . . . ?
C16 O3 C20 C21 173.5(4) . . . . ?
C16 C15 C17 C18 91.7(3) . . . . ?
C16 C15 C17 C19 -87.4(4) . . . . ?
C17 C15 C16 O2 91.0(3) . . . . ?
C17 C15 C16 O3 -86.3(3) . . . . ?
C19 C17 C18 O4 -176.7(4) . . . . ?
C20 O3 C16 O2 2.0(5) . . . . ?
C20 O3 C16 C15 179.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1448497'
_audit_update_record             
;
2016-01-20 deposited with the CCDC.
2016-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 N O P S'
_chemical_formula_weight         599.73

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'
P P 0.1023 0.0942 '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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.9660(4)
_cell_length_b                   10.6824(4)
_cell_length_c                   34.6972(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3323.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4876
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      19.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9555
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_process_details   sadabs

_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 Smart Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39108
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5881
_reflns_number_gt                4441
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0509P)²+1.2294P] 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   0.05(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5881
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1060
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_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 1.01880(10) 0.27060(8) 0.89983(2) 0.0481(2) Uani 1 1 d . . .
P1 P 0.76563(11) 0.04664(8) 0.80577(2) 0.0475(2) Uani 1 1 d . . .
O1 O 1.0112(3) 0.4067(2) 0.90754(8) 0.0721(8) Uani 1 1 d . . .
N1 N 0.8768(3) 0.2305(2) 0.87120(7) 0.0402(6) Uani 1 1 d . . .
C1 C 0.8541(4) -0.1075(3) 0.80804(9) 0.0443(8) Uani 1 1 d . . .
C2 C 0.8744(5) -0.1804(3) 0.83990(10) 0.0596(10) Uani 1 1 d . . .
H2A H 0.8360 -0.1538 0.8634 0.071 Uiso 1 1 calc R . .
C3 C 0.9508(5) -0.2935(4) 0.83817(11) 0.0691(12) Uani 1 1 d . . .
H3A H 0.9633 -0.3415 0.8603 0.083 Uiso 1 1 calc R . .
C4 C 1.0075(5) -0.3338(4) 0.80375(12) 0.0716(11) Uani 1 1 d . . .
H4A H 1.0595 -0.4090 0.8023 0.086 Uiso 1 1 calc R . .
C5 C 0.9872(6) -0.2629(4) 0.77155(12) 0.0858(14) Uani 1 1 d . . .
H5A H 1.0243 -0.2905 0.7480 0.103 Uiso 1 1 calc R . .
C6 C 0.9126(5) -0.1514(4) 0.77367(10) 0.0717(12) Uani 1 1 d . . .
H6A H 0.9009 -0.1038 0.7514 0.086 Uiso 1 1 calc R . .
C7 C 0.5900(5) 0.0107(3) 0.78141(10) 0.0605(10) Uani 1 1 d U . .
C8 C 0.4909(6) -0.0812(4) 0.79423(16) 0.0989(16) Uani 1 1 d U . .
H8A H 0.5175 -0.1333 0.8146 0.119 Uiso 1 1 calc R . .
C9 C 0.3518(6) -0.0947(6) 0.7765(2) 0.125(2) Uani 1 1 d . . .
H9A H 0.2856 -0.1556 0.7851 0.150 Uiso 1 1 calc R . .
C10 C 0.3128(9) -0.0184(7) 0.7463(2) 0.143(3) Uani 1 1 d . . .
H10A H 0.2213 -0.0281 0.7340 0.172 Uiso 1 1 calc R . .
C11 C 0.4060(10) 0.0681(10) 0.7350(2) 0.182(4) Uani 1 1 d . . .
H11A H 0.3800 0.1196 0.7145 0.218 Uiso 1 1 calc R . .
C12 C 0.5424(8) 0.0848(6) 0.75282(17) 0.135(3) Uani 1 1 d . . .
H12A H 0.6035 0.1500 0.7446 0.162 Uiso 1 1 calc R . .
C13 C 0.7038(3) 0.1466(3) 0.92286(8) 0.0390(7) Uani 1 1 d . . .
C14 C 0.6715(4) 0.2685(3) 0.93486(9) 0.0496(8) Uani 1 1 d . . .
H14A H 0.7084 0.3354 0.9206 0.060 Uiso 1 1 calc R . .
C15 C 0.5869(4) 0.2924(3) 0.96710(10) 0.0624(10) Uani 1 1 d . . .
H15A H 0.5672 0.3746 0.9742 0.075 Uiso 1 1 calc R . .
C16 C 0.5320(5) 0.1967(4) 0.98859(11) 0.0760(13) Uani 1 1 d . . .
H16A H 0.4742 0.2129 1.0103 0.091 Uiso 1 1 calc R . .
C17 C 0.5634(5) 0.0737(4) 0.97773(10) 0.0711(12) Uani 1 1 d . . .
H17A H 0.5258 0.0078 0.9923 0.085 Uiso 1 1 calc R . .
C18 C 0.6500(4) 0.0483(3) 0.94549(9) 0.0493(9) Uani 1 1 d . . .
C19 C 0.6153(5) -0.2971(3) 0.91558(11) 0.0626(10) Uani 1 1 d . . .
C20 C 0.5063(6) -0.3740(4) 0.89840(16) 0.0970(16) Uani 1 1 d . . .
H20A H 0.5275 -0.4584 0.8947 0.116 Uiso 1 1 calc R . .
C21 C 0.3722(7) -0.3297(5) 0.88712(18) 0.112(2) Uani 1 1 d . . .
H21A H 0.3031 -0.3830 0.8757 0.134 Uiso 1 1 calc R . .
C22 C 0.3374(5) -0.2022(4) 0.89265(16) 0.0925(15) Uani 1 1 d . . .
H22A H 0.2453 -0.1715 0.8848 0.111 Uiso 1 1 calc R . .
C23 C 0.4370(5) -0.1248(4) 0.90932(12) 0.0704(12) Uani 1 1 d . . .
H23A H 0.4116 -0.0412 0.9129 0.084 Uiso 1 1 calc R . .
C24 C 0.5791(5) -0.1668(3) 0.92149(10) 0.0550(9) Uani 1 1 d . . .
C25 C 0.6872(4) -0.0876(3) 0.93737(9) 0.0498(9) Uani 1 1 d . . .
C26 C 0.8276(5) -0.1338(3) 0.94814(9) 0.0540(10) Uani 1 1 d . . .
C27 C 0.9410(5) -0.0590(4) 0.96507(10) 0.0667(12) Uani 1 1 d . . .
H27A H 0.9222 0.0253 0.9697 0.080 Uiso 1 1 calc R . .
C28 C 1.0767(6) -0.1074(4) 0.97468(12) 0.0815(14) Uani 1 1 d . . .
H28A H 1.1492 -0.0559 0.9854 0.098 Uiso 1 1 calc R . .
C29 C 1.1076(6) -0.2358(4) 0.96839(11) 0.0778(13) Uani 1 1 d . . .
H29A H 1.1998 -0.2686 0.9754 0.093 Uiso 1 1 calc R . .
C30 C 1.0046(5) -0.3098(4) 0.95241(10) 0.0699(12) Uani 1 1 d . . .
H30A H 1.0276 -0.3934 0.9480 0.084 Uiso 1 1 calc R . .
C31 C 0.8619(5) -0.2648(3) 0.94206(9) 0.0552(9) Uani 1 1 d . . .
C32 C 0.7536(5) -0.3407(3) 0.92591(11) 0.0652(11) Uani 1 1 d . . .
H32A H 0.7755 -0.4248 0.9219 0.078 Uiso 1 1 calc R . .
C33 C 0.6863(3) 0.0719(3) 0.85442(8) 0.0418(8) Uani 1 1 d . . .
H33A H 0.6036 0.1299 0.8520 0.050 Uiso 1 1 calc R . .
H33B H 0.6456 -0.0071 0.8633 0.050 Uiso 1 1 calc R . .
C34 C 0.7906(3) 0.1218(3) 0.88579(8) 0.0374(7) Uani 1 1 d . . .
H34A H 0.8626 0.0553 0.8915 0.045 Uiso 1 1 calc R . .
C35 C 0.8031(4) 0.3277(3) 0.84853(10) 0.0533(9) Uani 1 1 d . . .
H35A H 0.7250 0.2909 0.8334 0.080 Uiso 1 1 calc R . .
H35B H 0.8746 0.3668 0.8318 0.080 Uiso 1 1 calc R . .
H35C H 0.7613 0.3894 0.8655 0.080 Uiso 1 1 calc R . .
C36 C 1.1793(4) 0.2497(4) 0.86792(11) 0.0614(10) Uani 1 1 d . . .
C37 C 1.1741(6) 0.3373(6) 0.83432(14) 0.1061(18) Uani 1 1 d . . .
H37A H 1.2595 0.3234 0.8182 0.159 Uiso 1 1 calc R . .
H37B H 1.1747 0.4221 0.8434 0.159 Uiso 1 1 calc R . .
H37C H 1.0848 0.3225 0.8198 0.159 Uiso 1 1 calc R . .
C38 C 1.1808(5) 0.1123(4) 0.85673(16) 0.0957(17) Uani 1 1 d . . .
H38A H 1.2631 0.0966 0.8397 0.144 Uiso 1 1 calc R . .
H38B H 1.0891 0.0916 0.8440 0.144 Uiso 1 1 calc R . .
H38C H 1.1912 0.0618 0.8795 0.144 Uiso 1 1 calc R . .
C39 C 1.3140(5) 0.2795(4) 0.89357(16) 0.0958(16) Uani 1 1 d . . .
H39A H 1.4040 0.2709 0.8788 0.144 Uiso 1 1 calc R . .
H39B H 1.3162 0.2225 0.9150 0.144 Uiso 1 1 calc R . .
H39C H 1.3060 0.3637 0.9030 0.144 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 O1 1.480(2) . ?
S1 N1 1.671(3) . ?
S1 C36 1.829(4) . ?
P1 C7 1.828(4) . ?
P1 C1 1.829(3) . ?
P1 C33 1.852(3) . ?
N1 C35 1.461(4) . ?
N1 C34 1.483(4) . ?
C1 C2 1.365(5) . ?
C1 C6 1.385(5) . ?
C2 C3 1.390(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.368(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.369(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.339(6) . ?
C7 C8 1.397(6) . ?
C8 C9 1.399(7) . ?
C8 H8A 0.9300 . ?
C9 C10 1.373(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.305(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.382(9) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.396(4) . ?
C13 C18 1.397(4) . ?
C13 C34 1.526(4) . ?
C14 C15 1.376(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.357(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.395(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.389(5) . ?
C17 H17A 0.9300 . ?
C18 C25 1.516(4) . ?
C19 C32 1.373(6) . ?
C19 C20 1.409(6) . ?
C19 C24 1.444(5) . ?
C20 C21 1.350(7) . ?
C20 H20A 0.9300 . ?
C21 C22 1.410(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.348(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.415(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.400(5) . ?
C25 C26 1.403(5) . ?
C26 C27 1.420(5) . ?
C26 C31 1.449(5) . ?
C27 C28 1.363(6) . ?
C27 H27A 0.9300 . ?
C28 C29 1.416(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.336(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.413(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.384(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.531(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.496(6) . ?
C36 C38 1.518(6) . ?
C36 C39 1.533(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
O1 S1 N1 108.93(14) . . ?
O1 S1 C36 105.41(18) . . ?
N1 S1 C36 102.03(14) . . ?
C7 P1 C1 101.81(15) . . ?
C7 P1 C33 96.96(16) . . ?
C1 P1 C33 104.99(15) . . ?
C35 N1 C34 120.3(2) . . ?
C35 N1 S1 118.8(2) . . ?
C34 N1 S1 113.26(19) . . ?
C2 C1 C6 117.0(3) . . ?
C2 C1 P1 127.4(3) . . ?
C6 C1 P1 115.6(3) . . ?
C1 C2 C3 121.8(3) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 121.8(4) . . ?
C5 C6 H6A 119.1 . . ?
C1 C6 H6A 119.1 . . ?
C12 C7 C8 116.7(5) . . ?
C12 C7 P1 119.5(4) . . ?
C8 C7 P1 123.2(3) . . ?
C7 C8 C9 120.0(5) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.1(7) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.1(7) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 C12 121.6(7) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
C7 C12 C11 122.5(6) . . ?
C7 C12 H12A 118.8 . . ?
C11 C12 H12A 118.8 . . ?
C14 C13 C18 117.5(3) . . ?
C14 C13 C34 121.3(3) . . ?
C18 C13 C34 121.2(3) . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.2(4) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C13 119.9(3) . . ?
C17 C18 C25 117.4(3) . . ?
C13 C18 C25 122.7(3) . . ?
C32 C19 C20 122.7(4) . . ?
C32 C19 C24 119.5(4) . . ?
C20 C19 C24 117.8(4) . . ?
C21 C20 C19 122.4(4) . . ?
C21 C20 H20A 118.8 . . ?
C19 C20 H20A 118.8 . . ?
C20 C21 C22 119.8(5) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 122.0(4) . . ?
C22 C23 H23A 119.0 . . ?
C24 C23 H23A 119.0 . . ?
C25 C24 C23 123.3(3) . . ?
C25 C24 C19 118.9(4) . . ?
C23 C24 C19 117.7(4) . . ?
C24 C25 C26 120.9(3) . . ?
C24 C25 C18 120.0(3) . . ?
C26 C25 C18 119.0(3) . . ?
C25 C26 C27 123.7(3) . . ?
C25 C26 C31 119.4(4) . . ?
C27 C26 C31 116.9(4) . . ?
C28 C27 C26 121.8(4) . . ?
C28 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 122.0(4) . . ?
C29 C30 H30A 119.0 . . ?
C31 C30 H30A 119.0 . . ?
C32 C31 C30 122.6(4) . . ?
C32 C31 C26 118.5(4) . . ?
C30 C31 C26 118.9(4) . . ?
C19 C32 C31 122.7(3) . . ?
C19 C32 H32A 118.6 . . ?
C31 C32 H32A 118.6 . . ?
C34 C33 P1 117.7(2) . . ?
C34 C33 H33A 107.9 . . ?
P1 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
P1 C33 H33B 107.9 . . ?
H33A C33 H33B 107.2 . . ?
N1 C34 C13 114.7(2) . . ?
N1 C34 C33 110.4(2) . . ?
C13 C34 C33 110.4(2) . . ?
N1 C34 H34A 107.0 . . ?
C13 C34 H34A 107.0 . . ?
C33 C34 H34A 107.0 . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 113.9(4) . . ?
C37 C36 C39 110.3(4) . . ?
C38 C36 C39 110.0(4) . . ?
C37 C36 S1 111.8(3) . . ?
C38 C36 S1 106.3(3) . . ?
C39 C36 S1 104.1(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
O1 S1 N1 C35 20.0(3) . . . . ?
C36 S1 N1 C35 -91.1(3) . . . . ?
O1 S1 N1 C34 -129.7(2) . . . . ?
C36 S1 N1 C34 119.2(2) . . . . ?
C7 P1 C1 C2 -108.4(4) . . . . ?
C33 P1 C1 C2 -7.7(4) . . . . ?
C7 P1 C1 C6 74.8(3) . . . . ?
C33 P1 C1 C6 175.4(3) . . . . ?
C6 C1 C2 C3 0.3(6) . . . . ?
P1 C1 C2 C3 -176.5(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 0.9(7) . . . . ?
C4 C5 C6 C1 -0.8(7) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
P1 C1 C6 C5 177.3(4) . . . . ?
C1 P1 C7 C12 -134.9(4) . . . . ?
C33 P1 C7 C12 118.1(5) . . . . ?
C1 P1 C7 C8 53.9(4) . . . . ?
C33 P1 C7 C8 -53.1(4) . . . . ?
C12 C7 C8 C9 2.0(7) . . . . ?
P1 C7 C8 C9 173.5(4) . . . . ?
C7 C8 C9 C10 0.4(9) . . . . ?
C8 C9 C10 C11 -1.3(12) . . . . ?
C9 C10 C11 C12 -0.3(15) . . . . ?
C8 C7 C12 C11 -3.7(10) . . . . ?
P1 C7 C12 C11 -175.5(7) . . . . ?
C10 C11 C12 C7 2.9(15) . . . . ?
C18 C13 C14 C15 -1.7(5) . . . . ?
C34 C13 C14 C15 176.6(3) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C16 C17 C18 C13 -1.7(6) . . . . ?
C16 C17 C18 C25 176.0(4) . . . . ?
C14 C13 C18 C17 2.3(5) . . . . ?
C34 C13 C18 C17 -175.9(3) . . . . ?
C14 C13 C18 C25 -175.2(3) . . . . ?
C34 C13 C18 C25 6.6(5) . . . . ?
C32 C19 C20 C21 -177.7(5) . . . . ?
C24 C19 C20 C21 0.8(8) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C23 C24 C25 177.2(4) . . . . ?
C22 C23 C24 C19 -0.1(6) . . . . ?
C32 C19 C24 C25 0.6(5) . . . . ?
C20 C19 C24 C25 -178.0(4) . . . . ?
C32 C19 C24 C23 178.0(4) . . . . ?
C20 C19 C24 C23 -0.5(5) . . . . ?
C23 C24 C25 C26 -178.5(3) . . . . ?
C19 C24 C25 C26 -1.2(5) . . . . ?
C23 C24 C25 C18 5.4(5) . . . . ?
C19 C24 C25 C18 -177.3(3) . . . . ?
C17 C18 C25 C24 76.3(4) . . . . ?
C13 C18 C25 C24 -106.1(4) . . . . ?
C17 C18 C25 C26 -99.9(4) . . . . ?
C13 C18 C25 C26 77.7(4) . . . . ?
C24 C25 C26 C27 -178.7(3) . . . . ?
C18 C25 C26 C27 -2.6(5) . . . . ?
C24 C25 C26 C31 1.2(5) . . . . ?
C18 C25 C26 C31 177.3(3) . . . . ?
C25 C26 C27 C28 -179.2(4) . . . . ?
C31 C26 C27 C28 0.9(5) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C28 C29 C30 C31 -1.4(6) . . . . ?
C29 C30 C31 C32 -179.2(4) . . . . ?
C29 C30 C31 C26 1.5(5) . . . . ?
C25 C26 C31 C32 -0.4(5) . . . . ?
C27 C26 C31 C32 179.5(3) . . . . ?
C25 C26 C31 C30 178.9(3) . . . . ?
C27 C26 C31 C30 -1.2(5) . . . . ?
C20 C19 C32 C31 178.6(4) . . . . ?
C24 C19 C32 C31 0.2(6) . . . . ?
C30 C31 C32 C19 -179.5(3) . . . . ?
C26 C31 C32 C19 -0.2(5) . . . . ?
C7 P1 C33 C34 -172.6(2) . . . . ?
C1 P1 C33 C34 83.1(3) . . . . ?
C35 N1 C34 C13 -81.9(3) . . . . ?
S1 N1 C34 C13 67.3(3) . . . . ?
C35 N1 C34 C33 43.5(4) . . . . ?
S1 N1 C34 C33 -167.3(2) . . . . ?
C14 C13 C34 N1 18.7(4) . . . . ?
C18 C13 C34 N1 -163.1(3) . . . . ?
C14 C13 C34 C33 -106.6(3) . . . . ?
C18 C13 C34 C33 71.6(4) . . . . ?
P1 C33 C34 N1 47.7(3) . . . . ?
P1 C33 C34 C13 175.5(2) . . . . ?
O1 S1 C36 C37 -50.2(4) . . . . ?
N1 S1 C36 C37 63.6(3) . . . . ?
O1 S1 C36 C38 -175.0(3) . . . . ?
N1 S1 C36 C38 -61.3(3) . . . . ?
O1 S1 C36 C39 68.9(3) . . . . ?
N1 S1 C36 C39 -177.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.037
