# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_bo2146

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H32 N2 O6 S'
_chemical_formula_weight         668.74

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.7241(17)
_cell_length_b                   23.084(4)
_cell_length_c                   9.0051(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.665(3)
_cell_angle_gamma                90.00
_cell_volume                     1661.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    158(2)
_cell_measurement_reflns_used    6339
_cell_measurement_theta_min      2.470
_cell_measurement_theta_max      29.127

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      158(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14184
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         28.40
_reflns_number_total             7380
_reflns_number_gt                6992
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0495P)^2^+0.1160P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.0115(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_number_reflns         7380
_refine_ls_number_parameters     440
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0927
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.16813(6) 0.70089(2) 0.71527(5) 0.02908(11) Uani 1 1 d . . .
O1 O 0.02237(16) 0.73657(7) 0.19383(16) 0.0342(3) Uani 1 1 d . . .
O2 O 0.24925(18) 0.68514(7) 0.88277(16) 0.0361(3) Uani 1 1 d . . .
O3 O 0.03976(19) 0.74400(7) 0.66425(18) 0.0401(4) Uani 1 1 d . . .
O4 O 0.1702(2) 0.85157(8) -0.0803(2) 0.0515(5) Uani 1 1 d . . .
O5 O 0.2965(3) 0.55758(7) 0.3529(2) 0.0568(5) Uani 1 1 d . . .
O6 O 0.4779(2) 0.82789(6) 0.71280(17) 0.0400(4) Uani 1 1 d . . .
N1 N 0.31611(19) 0.72539(7) 0.66161(18) 0.0247(3) Uani 1 1 d . . .
N2 N 0.21466(18) 0.78523(7) 0.11886(17) 0.0244(3) Uani 1 1 d . . .
C1 C 0.4662(2) 0.69186(8) 0.7015(2) 0.0235(3) Uani 1 1 d . . .
C2 C 0.5888(2) 0.69032(8) 0.8568(2) 0.0293(4) Uani 1 1 d . . .
H2 H 0.5739 0.7105 0.9420 0.035 Uiso 1 1 calc R . .
C3 C 0.7343(2) 0.65904(9) 0.8873(3) 0.0334(4) Uani 1 1 d . . .
H3 H 0.8183 0.6567 0.9944 0.040 Uiso 1 1 calc R . .
C4 C 0.7563(2) 0.63125(9) 0.7606(3) 0.0359(5) Uani 1 1 d . . .
H4 H 0.8568 0.6105 0.7809 0.043 Uiso 1 1 calc R . .
C5 C 0.6323(2) 0.63361(8) 0.6039(2) 0.0305(4) Uani 1 1 d . . .
H5 H 0.6482 0.6141 0.5182 0.037 Uiso 1 1 calc R . .
C6 C 0.4857(2) 0.66428(7) 0.5721(2) 0.0242(3) Uani 1 1 d . . .
C7 C 0.3460(2) 0.67373(7) 0.4051(2) 0.0232(3) Uani 1 1 d . . .
H7 H 0.2418 0.6562 0.4066 0.028 Uiso 1 1 calc R . .
C8 C 0.3167(2) 0.74076(8) 0.3815(2) 0.0221(3) Uani 1 1 d . . .
C9 C 0.2733(2) 0.76511(7) 0.5239(2) 0.0237(3) Uani 1 1 d . . .
H9 H 0.1498 0.7720 0.4797 0.028 Uiso 1 1 calc R . .
C10 C 0.1635(2) 0.75235(8) 0.2217(2) 0.0240(3) Uani 1 1 d . . .
C11 C 0.4558(2) 0.77062(7) 0.3516(2) 0.0228(3) Uani 1 1 d . . .
C12 C 0.6245(2) 0.77524(8) 0.4494(2) 0.0290(4) Uani 1 1 d . . .
H12 H 0.6685 0.7601 0.5565 0.035 Uiso 1 1 calc R . .
C13 C 0.7283(2) 0.80258(10) 0.3874(3) 0.0387(5) Uani 1 1 d . . .
H13 H 0.8438 0.8074 0.4541 0.046 Uiso 1 1 calc R . .
C14 C 0.6647(3) 0.82277(11) 0.2293(3) 0.0432(5) Uani 1 1 d . . .
H14 H 0.7385 0.8400 0.1880 0.052 Uiso 1 1 calc R . .
C15 C 0.4962(3) 0.81848(9) 0.1298(3) 0.0338(4) Uani 1 1 d . . .
H15 H 0.4531 0.8321 0.0211 0.041 Uiso 1 1 calc R . .
C16 C 0.3930(2) 0.79350(8) 0.1952(2) 0.0243(3) Uani 1 1 d . . .
C17 C 0.0874(2) 0.63708(9) 0.6049(2) 0.0300(4) Uani 1 1 d . . .
C18 C -0.0409(2) 0.64002(11) 0.4501(3) 0.0381(5) Uani 1 1 d . . .
H18 H -0.0903 0.6761 0.4051 0.046 Uiso 1 1 calc R . .
C19 C -0.0945(3) 0.58887(12) 0.3638(3) 0.0467(6) Uani 1 1 d . . .
H19 H -0.1813 0.5905 0.2581 0.056 Uiso 1 1 calc R . .
C20 C -0.0259(3) 0.53574(11) 0.4262(3) 0.0459(6) Uani 1 1 d . . .
C21 C 0.1003(3) 0.53417(10) 0.5812(3) 0.0443(5) Uani 1 1 d . . .
H21 H 0.1481 0.4980 0.6267 0.053 Uiso 1 1 calc R . .
C22 C 0.1574(3) 0.58410(10) 0.6703(3) 0.0381(5) Uani 1 1 d . . .
H22 H 0.2443 0.5823 0.7759 0.046 Uiso 1 1 calc R . .
C24 C 0.1081(2) 0.81696(9) -0.0203(2) 0.0315(4) Uani 1 1 d . . .
C23 C -0.0851(4) 0.48112(15) 0.3277(4) 0.0679(8) Uiso 1 1 d . . .
H23A H -0.1955 0.4704 0.3235 0.081 Uiso 1 1 calc R . .
H23B H -0.0055 0.4497 0.3782 0.081 Uiso 1 1 calc R . .
H23C H -0.0929 0.4877 0.2174 0.081 Uiso 1 1 calc R . .
C25 C -0.0754(2) 0.80638(10) -0.0830(2) 0.0367(5) Uani 1 1 d . . .
H25A H -0.1330 0.8307 -0.1786 0.044 Uiso 1 1 calc R . .
H25B H -0.1156 0.8160 0.0012 0.044 Uiso 1 1 calc R . .
H25C H -0.0985 0.7655 -0.1130 0.044 Uiso 1 1 calc R . .
C26 C 0.3772(2) 0.64565(8) 0.2667(2) 0.0282(4) Uani 1 1 d . . .
H26A H 0.2989 0.6622 0.1623 0.034 Uiso 1 1 calc R . .
H26B H 0.4927 0.6544 0.2787 0.034 Uiso 1 1 calc R . .
C27 C 0.3535(3) 0.58042(8) 0.2646(2) 0.0317(4) Uani 1 1 d . . .
C28 C 0.4016(2) 0.54411(8) 0.1531(2) 0.0254(4) Uani 1 1 d . . .
C29 C 0.3643(3) 0.48530(9) 0.1439(2) 0.0331(4) Uani 1 1 d . . .
H29 H 0.3046 0.4701 0.2032 0.040 Uiso 1 1 calc R . .
C30 C 0.4134(3) 0.44856(9) 0.0488(3) 0.0390(5) Uani 1 1 d . . .
H30 H 0.3889 0.4083 0.0447 0.047 Uiso 1 1 calc R . .
C31 C 0.4976(3) 0.47046(9) -0.0396(3) 0.0385(5) Uani 1 1 d . . .
H31 H 0.5321 0.4454 -0.1040 0.046 Uiso 1 1 calc R . .
C32 C 0.5318(3) 0.52960(9) -0.0341(3) 0.0362(5) Uani 1 1 d . . .
H32 H 0.5881 0.5449 -0.0964 0.043 Uiso 1 1 calc R . .
C33 C 0.4843(2) 0.56613(8) 0.0620(2) 0.0274(4) Uani 1 1 d . . .
H33 H 0.5085 0.6064 0.0656 0.033 Uiso 1 1 calc R . .
C34 C 0.3603(2) 0.82351(8) 0.5824(2) 0.0285(4) Uani 1 1 d . . .
C35 C 0.2995(2) 0.87385(8) 0.4682(2) 0.0287(4) Uani 1 1 d . . .
C36 C 0.1351(3) 0.87827(9) 0.3550(3) 0.0349(4) Uani 1 1 d . . .
H36 H 0.0567 0.8486 0.3475 0.042 Uiso 1 1 calc R . .
C37 C 0.0851(3) 0.92621(10) 0.2523(3) 0.0448(5) Uani 1 1 d . . .
H37 H -0.0272 0.9293 0.1750 0.054 Uiso 1 1 calc R . .
C38 C 0.2001(4) 0.96934(10) 0.2636(3) 0.0505(6) Uani 1 1 d . . .
H38 H 0.1662 1.0019 0.1934 0.061 Uiso 1 1 calc R . .
C39 C 0.3624(4) 0.96528(10) 0.3754(3) 0.0498(6) Uani 1 1 d . . .
H39 H 0.4404 0.9950 0.3826 0.060 Uiso 1 1 calc R . .
C40 C 0.4130(3) 0.91742(9) 0.4786(3) 0.0409(5) Uani 1 1 d . . .
H40 H 0.5254 0.9147 0.5561 0.049 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0314(2) 0.0368(2) 0.0240(2) 0.00387(19) 0.01636(17) 0.00476(19)
O1 0.0272(7) 0.0446(8) 0.0280(7) 0.0025(6) 0.0080(5) -0.0081(6)
O2 0.0454(8) 0.0452(9) 0.0232(6) 0.0037(6) 0.0194(6) 0.0028(6)
O3 0.0378(8) 0.0489(9) 0.0416(8) 0.0086(7) 0.0243(7) 0.0148(7)
O4 0.0452(9) 0.0498(10) 0.0470(9) 0.0259(8) 0.0056(8) -0.0078(8)
O5 0.0986(15) 0.0301(8) 0.0742(12) -0.0106(8) 0.0687(12) -0.0163(9)
O6 0.0469(9) 0.0357(8) 0.0296(7) -0.0083(6) 0.0073(6) -0.0073(6)
N1 0.0286(7) 0.0263(7) 0.0201(7) 0.0019(6) 0.0109(6) 0.0034(6)
N2 0.0260(7) 0.0249(7) 0.0219(7) 0.0023(6) 0.0091(6) 0.0000(6)
C1 0.0247(7) 0.0239(8) 0.0222(8) 0.0024(7) 0.0098(6) -0.0011(6)
C2 0.0313(8) 0.0264(9) 0.0267(9) 0.0018(7) 0.0079(7) -0.0030(7)
C3 0.0251(9) 0.0318(10) 0.0359(10) 0.0093(8) 0.0046(8) -0.0033(7)
C4 0.0269(9) 0.0298(10) 0.0517(13) 0.0120(9) 0.0164(9) 0.0029(7)
C5 0.0327(9) 0.0274(9) 0.0372(10) 0.0053(8) 0.0202(8) 0.0029(7)
C6 0.0275(8) 0.0199(8) 0.0281(9) 0.0018(7) 0.0143(7) -0.0020(6)
C7 0.0292(8) 0.0226(8) 0.0211(8) 0.0000(7) 0.0134(7) -0.0011(6)
C8 0.0248(8) 0.0219(8) 0.0198(8) -0.0009(7) 0.0091(7) -0.0021(6)
C9 0.0267(8) 0.0233(8) 0.0225(8) -0.0002(7) 0.0113(7) 0.0019(6)
C10 0.0265(8) 0.0242(8) 0.0222(8) -0.0036(7) 0.0108(7) -0.0034(6)
C11 0.0272(8) 0.0185(7) 0.0251(8) 0.0003(6) 0.0130(7) 0.0011(6)
C12 0.0259(8) 0.0289(9) 0.0314(9) 0.0058(8) 0.0107(7) 0.0007(7)
C13 0.0238(9) 0.0410(11) 0.0499(13) 0.0163(10) 0.0135(9) 0.0008(8)
C14 0.0315(10) 0.0499(13) 0.0548(14) 0.0214(11) 0.0242(10) 0.0021(9)
C15 0.0369(10) 0.0335(10) 0.0356(11) 0.0127(9) 0.0194(9) 0.0036(8)
C16 0.0263(8) 0.0205(8) 0.0264(9) 0.0009(7) 0.0110(7) -0.0001(6)
C17 0.0251(8) 0.0421(11) 0.0270(9) 0.0045(8) 0.0148(7) -0.0026(8)
C18 0.0266(9) 0.0516(13) 0.0349(11) 0.0064(10) 0.0110(8) -0.0042(9)
C19 0.0352(11) 0.0644(16) 0.0347(11) 0.0055(11) 0.0080(9) -0.0138(11)
C20 0.0447(12) 0.0542(14) 0.0402(12) -0.0045(11) 0.0184(10) -0.0220(11)
C21 0.0520(13) 0.0371(11) 0.0439(12) 0.0045(10) 0.0194(11) -0.0068(10)
C22 0.0383(11) 0.0411(11) 0.0319(10) 0.0076(9) 0.0108(9) -0.0033(9)
C24 0.0337(10) 0.0310(10) 0.0240(9) 0.0028(8) 0.0056(8) -0.0001(8)
C25 0.0304(9) 0.0461(12) 0.0281(10) 0.0072(9) 0.0060(8) 0.0035(8)
C26 0.0395(10) 0.0236(9) 0.0274(9) -0.0034(7) 0.0196(8) -0.0041(7)
C27 0.0419(11) 0.0258(9) 0.0338(10) -0.0039(8) 0.0217(9) -0.0055(8)
C28 0.0311(9) 0.0223(8) 0.0214(8) -0.0003(7) 0.0091(7) 0.0004(6)
C29 0.0465(11) 0.0256(9) 0.0298(10) -0.0015(8) 0.0179(9) -0.0048(8)
C30 0.0561(13) 0.0224(9) 0.0400(11) -0.0041(8) 0.0209(10) 0.0001(9)
C31 0.0550(13) 0.0285(10) 0.0382(11) -0.0062(9) 0.0251(10) 0.0041(9)
C32 0.0478(12) 0.0311(10) 0.0390(11) -0.0050(9) 0.0271(10) -0.0024(9)
C33 0.0318(9) 0.0249(8) 0.0261(9) -0.0008(7) 0.0124(8) -0.0003(7)
C34 0.0344(9) 0.0263(9) 0.0282(9) -0.0060(7) 0.0160(8) -0.0012(7)
C35 0.0386(10) 0.0227(8) 0.0287(9) -0.0056(7) 0.0177(8) -0.0019(7)
C36 0.0415(11) 0.0257(9) 0.0409(11) 0.0026(9) 0.0201(9) 0.0040(8)
C37 0.0539(14) 0.0331(11) 0.0476(13) 0.0079(10) 0.0206(11) 0.0120(10)
C38 0.0768(18) 0.0279(11) 0.0507(14) 0.0080(10) 0.0296(13) 0.0062(11)
C39 0.0776(18) 0.0276(10) 0.0526(14) -0.0048(10) 0.0349(14) -0.0114(11)
C40 0.0529(13) 0.0287(10) 0.0442(12) -0.0074(9) 0.0228(10) -0.0078(9)

_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 O3 1.4292(15) . ?
S1 O2 1.4322(14) . ?
S1 N1 1.6495(16) . ?
S1 C17 1.759(2) . ?
O1 C10 1.209(2) . ?
O4 C24 1.208(3) . ?
O5 C27 1.214(2) . ?
O6 C34 1.214(2) . ?
N1 C1 1.437(2) . ?
N1 C9 1.465(2) . ?
N2 C10 1.402(2) . ?
N2 C24 1.427(2) . ?
N2 C16 1.439(2) . ?
C1 C2 1.378(2) . ?
C1 C6 1.398(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.524(2) . ?
C7 C26 1.523(2) . ?
C7 C8 1.569(2) . ?
C7 H7 1.0000 . ?
C8 C11 1.511(2) . ?
C8 C10 1.544(2) . ?
C8 C9 1.579(2) . ?
C9 C34 1.533(2) . ?
C9 H9 1.0000 . ?
C11 C12 1.383(2) . ?
C11 C16 1.394(2) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C17 C22 1.388(3) . ?
C17 C18 1.396(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(3) . ?
C20 C23 1.508(4) . ?
C21 C22 1.378(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C24 C25 1.489(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.519(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.492(3) . ?
C28 C33 1.388(3) . ?
C28 C29 1.391(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.501(3) . ?
C35 C40 1.388(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.395(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?

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
O3 S1 O2 120.49(9) . . ?
O3 S1 N1 105.75(9) . . ?
O2 S1 N1 106.36(8) . . ?
O3 S1 C17 108.49(10) . . ?
O2 S1 C17 107.42(9) . . ?
N1 S1 C17 107.73(8) . . ?
C1 N1 C9 116.50(14) . . ?
C1 N1 S1 118.93(12) . . ?
C9 N1 S1 119.93(12) . . ?
C10 N2 C24 126.15(15) . . ?
C10 N2 C16 109.03(14) . . ?
C24 N2 C16 123.38(15) . . ?
C2 C1 C6 121.97(17) . . ?
C2 C1 N1 121.75(16) . . ?
C6 C1 N1 116.14(15) . . ?
C1 C2 C3 119.36(18) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 119.64(18) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.49(18) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.40(19) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.11(17) . . ?
C5 C6 C7 125.66(17) . . ?
C1 C6 C7 116.13(15) . . ?
C26 C7 C6 114.29(15) . . ?
C26 C7 C8 112.43(14) . . ?
C6 C7 C8 107.29(14) . . ?
C26 C7 H7 107.5 . . ?
C6 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C11 C8 C10 102.23(13) . . ?
C11 C8 C7 112.03(14) . . ?
C10 C8 C7 109.28(14) . . ?
C11 C8 C9 116.99(14) . . ?
C10 C8 C9 107.16(14) . . ?
C7 C8 C9 108.67(14) . . ?
N1 C9 C34 109.68(14) . . ?
N1 C9 C8 113.69(14) . . ?
C34 C9 C8 110.18(14) . . ?
N1 C9 H9 107.7 . . ?
C34 C9 H9 107.7 . . ?
C8 C9 H9 107.7 . . ?
O1 C10 N2 126.40(17) . . ?
O1 C10 C8 124.72(16) . . ?
N2 C10 C8 108.86(14) . . ?
C12 C11 C16 120.02(16) . . ?
C12 C11 C8 130.36(16) . . ?
C16 C11 C8 109.55(15) . . ?
C11 C12 C13 118.52(18) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 120.53(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C13 121.65(19) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C16 C15 C14 117.22(18) . . ?
C16 C15 H15 121.4 . . ?
C14 C15 H15 121.4 . . ?
C15 C16 C11 121.94(17) . . ?
C15 C16 N2 127.94(16) . . ?
C11 C16 N2 110.10(15) . . ?
C22 C17 C18 120.4(2) . . ?
C22 C17 S1 119.34(15) . . ?
C18 C17 S1 120.16(17) . . ?
C19 C18 C17 118.2(2) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C20 C19 C18 122.3(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 118.1(2) . . ?
C19 C20 C23 120.9(2) . . ?
C21 C20 C23 121.0(3) . . ?
C22 C21 C20 121.3(2) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C17 119.7(2) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
O4 C24 N2 118.75(18) . . ?
O4 C24 C25 123.09(18) . . ?
N2 C24 C25 118.15(17) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C7 111.32(15) . . ?
C27 C26 H26A 109.4 . . ?
C7 C26 H26A 109.4 . . ?
C27 C26 H26B 109.4 . . ?
C7 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
O5 C27 C28 119.78(18) . . ?
O5 C27 C26 120.80(18) . . ?
C28 C27 C26 119.42(16) . . ?
C33 C28 C29 119.18(18) . . ?
C33 C28 C27 123.06(17) . . ?
C29 C28 C27 117.75(17) . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.99(19) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.67(19) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.32(19) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 120.18(18) . . ?
C32 C33 H33 119.9 . . ?
C28 C33 H33 119.9 . . ?
O6 C34 C35 121.82(17) . . ?
O6 C34 C9 121.02(17) . . ?
C35 C34 C9 117.08(16) . . ?
C40 C35 C36 119.6(2) . . ?
C40 C35 C34 117.92(19) . . ?
C36 C35 C34 122.45(17) . . ?
C35 C36 C37 120.0(2) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.5(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 120.1(2) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?

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
O3 S1 N1 C1 178.14(14) . . . . ?
O2 S1 N1 C1 48.92(15) . . . . ?
C17 S1 N1 C1 -66.00(15) . . . . ?
O3 S1 N1 C9 -26.85(16) . . . . ?
O2 S1 N1 C9 -156.07(13) . . . . ?
C17 S1 N1 C9 89.01(14) . . . . ?
C9 N1 C1 C2 128.18(18) . . . . ?
S1 N1 C1 C2 -76.0(2) . . . . ?
C9 N1 C1 C6 -47.5(2) . . . . ?
S1 N1 C1 C6 108.32(16) . . . . ?
C6 C1 C2 C3 -2.0(3) . . . . ?
N1 C1 C2 C3 -177.48(17) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 -0.7(3) . . . . ?
C4 C5 C6 C7 175.59(17) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
N1 C1 C6 C5 177.11(16) . . . . ?
C2 C1 C6 C7 -175.24(16) . . . . ?
N1 C1 C6 C7 0.5(2) . . . . ?
C5 C6 C7 C26 0.4(3) . . . . ?
C1 C6 C7 C26 176.76(15) . . . . ?
C5 C6 C7 C8 -124.97(19) . . . . ?
C1 C6 C7 C8 51.39(19) . . . . ?
C26 C7 C8 C11 -53.05(19) . . . . ?
C6 C7 C8 C11 73.43(17) . . . . ?
C26 C7 C8 C10 59.51(19) . . . . ?
C6 C7 C8 C10 -174.01(14) . . . . ?
C26 C7 C8 C9 176.14(14) . . . . ?
C6 C7 C8 C9 -57.38(17) . . . . ?
C1 N1 C9 C34 -87.38(18) . . . . ?
S1 N1 C9 C34 117.03(14) . . . . ?
C1 N1 C9 C8 36.5(2) . . . . ?
S1 N1 C9 C8 -119.13(14) . . . . ?
C11 C8 C9 N1 -111.85(17) . . . . ?
C10 C8 C9 N1 134.18(15) . . . . ?
C7 C8 C9 N1 16.20(19) . . . . ?
C11 C8 C9 C34 11.7(2) . . . . ?
C10 C8 C9 C34 -102.25(16) . . . . ?
C7 C8 C9 C34 139.77(15) . . . . ?
C24 N2 C10 O1 14.9(3) . . . . ?
C16 N2 C10 O1 -178.53(19) . . . . ?
C24 N2 C10 C8 -163.28(17) . . . . ?
C16 N2 C10 C8 3.29(19) . . . . ?
C11 C8 C10 O1 -178.80(18) . . . . ?
C7 C8 C10 O1 62.3(2) . . . . ?
C9 C8 C10 O1 -55.2(2) . . . . ?
C11 C8 C10 N2 -0.59(18) . . . . ?
C7 C8 C10 N2 -119.44(15) . . . . ?
C9 C8 C10 N2 122.98(15) . . . . ?
C10 C8 C11 C12 -179.31(19) . . . . ?
C7 C8 C11 C12 -62.4(2) . . . . ?
C9 C8 C11 C12 64.0(3) . . . . ?
C10 C8 C11 C16 -2.42(18) . . . . ?
C7 C8 C11 C16 114.47(16) . . . . ?
C9 C8 C11 C16 -119.11(16) . . . . ?
C16 C11 C12 C13 -0.5(3) . . . . ?
C8 C11 C12 C13 176.09(19) . . . . ?
C11 C12 C13 C14 -2.3(3) . . . . ?
C12 C13 C14 C15 2.4(4) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C11 -3.4(3) . . . . ?
C14 C15 C16 N2 178.5(2) . . . . ?
C12 C11 C16 C15 3.5(3) . . . . ?
C8 C11 C16 C15 -173.79(17) . . . . ?
C12 C11 C16 N2 -178.15(16) . . . . ?
C8 C11 C16 N2 4.6(2) . . . . ?
C10 N2 C16 C15 173.26(19) . . . . ?
C24 N2 C16 C15 -19.7(3) . . . . ?
C10 N2 C16 C11 -5.0(2) . . . . ?
C24 N2 C16 C11 162.04(16) . . . . ?
O3 S1 C17 C22 -154.95(16) . . . . ?
O2 S1 C17 C22 -23.21(19) . . . . ?
N1 S1 C17 C22 91.00(17) . . . . ?
O3 S1 C17 C18 27.78(18) . . . . ?
O2 S1 C17 C18 159.52(15) . . . . ?
N1 S1 C17 C18 -86.27(17) . . . . ?
C22 C17 C18 C19 -0.8(3) . . . . ?
S1 C17 C18 C19 176.48(16) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C20 C23 -178.9(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C23 C20 C21 C22 178.6(2) . . . . ?
C20 C21 C22 C17 0.3(4) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
S1 C17 C22 C21 -176.86(18) . . . . ?
C10 N2 C24 O4 166.72(19) . . . . ?
C16 N2 C24 O4 2.0(3) . . . . ?
C10 N2 C24 C25 -12.3(3) . . . . ?
C16 N2 C24 C25 -177.08(17) . . . . ?
C6 C7 C26 C27 74.4(2) . . . . ?
C8 C7 C26 C27 -162.97(16) . . . . ?
C7 C26 C27 O5 8.3(3) . . . . ?
C7 C26 C27 C28 -171.40(16) . . . . ?
O5 C27 C28 C33 -172.6(2) . . . . ?
C26 C27 C28 C33 7.1(3) . . . . ?
O5 C27 C28 C29 5.9(3) . . . . ?
C26 C27 C28 C29 -174.34(19) . . . . ?
C33 C28 C29 C30 1.9(3) . . . . ?
C27 C28 C29 C30 -176.67(19) . . . . ?
C28 C29 C30 C31 -1.0(3) . . . . ?
C29 C30 C31 C32 -0.5(3) . . . . ?
C30 C31 C32 C33 1.2(4) . . . . ?
C31 C32 C33 C28 -0.2(3) . . . . ?
C29 C28 C33 C32 -1.3(3) . . . . ?
C27 C28 C33 C32 177.24(19) . . . . ?
N1 C9 C34 O6 17.6(2) . . . . ?
C8 C9 C34 O6 -108.3(2) . . . . ?
N1 C9 C34 C35 -165.43(15) . . . . ?
C8 C9 C34 C35 68.7(2) . . . . ?
O6 C34 C35 C40 25.9(3) . . . . ?
C9 C34 C35 C40 -151.09(18) . . . . ?
O6 C34 C35 C36 -153.7(2) . . . . ?
C9 C34 C35 C36 29.4(3) . . . . ?
C40 C35 C36 C37 0.2(3) . . . . ?
C34 C35 C36 C37 179.69(19) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C40 0.2(4) . . . . ?
C36 C35 C40 C39 -0.3(3) . . . . ?
C34 C35 C40 C39 -179.81(19) . . . . ?
C38 C39 C40 C35 0.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.050

_database_code_depnum_ccdc_archive 'CCDC 948179'