# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_added_by_encifer


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
;
_chemical_name_common            gamma-lactam
_chemical_melting_point          '174-175 oC'
_chemical_formula_moiety         C39H31N2O7PS
_chemical_formula_sum            'C39 H31 N2 O7 P S'
_chemical_formula_weight         702.69

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'
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           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_hall  '-P 2yn'

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

_cell_length_a                   10.7329(4)
_cell_length_b                   16.5196(6)
_cell_length_c                   19.3778(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.2410(10)
_cell_angle_gamma                90.00
_cell_volume                     3369.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6610
_cell_measurement_theta_min      2.3671
_cell_measurement_theta_max      26.3608

_exptl_crystal_description       Tabullar
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            29783
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         26.41
_reflns_number_total             6923
_reflns_number_gt                5414
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_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^)+(0.0420P)^2^+1.8921P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6923
_refine_ls_number_parameters     453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0849
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.005
_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
C1 C 0.16900(16) 0.26816(11) 0.23457(8) 0.0153(3) Uani 1 1 d . . .
C2 C 0.13289(16) 0.28347(11) 0.29987(9) 0.0151(3) Uani 1 1 d . . .
C3 C 0.04657(16) 0.22037(11) 0.31301(9) 0.0150(3) Uani 1 1 d . . .
C4 C 0.02610(15) 0.16800(11) 0.25748(9) 0.0150(4) Uani 1 1 d . . .
C5 C -0.02845(16) 0.08549(11) 0.25412(8) 0.0158(4) Uani 1 1 d . . .
C6 C 0.05110(17) 0.01776(11) 0.26547(9) 0.0172(4) Uani 1 1 d . . .
H6 H 0.1405 0.0252 0.2731 0.021 Uiso 1 1 calc R . .
C7 C 0.00241(17) -0.05995(11) 0.26586(9) 0.0190(4) Uani 1 1 d . . .
H7 H 0.0570 -0.1056 0.2746 0.023 Uiso 1 1 calc R . .
C8 C -0.12860(18) -0.06884(11) 0.25301(9) 0.0194(4) Uani 1 1 d . . .
C9 C -0.21088(17) -0.00368(12) 0.24067(9) 0.0210(4) Uani 1 1 d . . .
H9 H -0.3002 -0.0117 0.2317 0.025 Uiso 1 1 calc R . .
C10 C -0.16004(16) 0.07334(11) 0.24172(9) 0.0187(4) Uani 1 1 d . . .
H10 H -0.2153 0.1188 0.2339 0.022 Uiso 1 1 calc R . .
C11 C -0.02389(16) 0.26906(11) 0.08940(9) 0.0170(4) Uani 1 1 d . . .
C12 C -0.13718(18) 0.28686(12) 0.11094(10) 0.0239(4) Uani 1 1 d . . .
H12 H -0.1620 0.2571 0.1480 0.029 Uiso 1 1 calc R . .
C13 C -0.21315(19) 0.34848(13) 0.07767(11) 0.0306(5) Uani 1 1 d . . .
H13 H -0.2904 0.3610 0.0924 0.037 Uiso 1 1 calc R . .
C14 C -0.1788(2) 0.39238(12) 0.02320(11) 0.0293(5) Uani 1 1 d . . .
C15 C -0.0628(2) 0.37585(14) 0.00510(11) 0.0371(5) Uani 1 1 d . . .
H15 H -0.0363 0.4071 -0.0306 0.044 Uiso 1 1 calc R . .
C16 C 0.0155(2) 0.31450(13) 0.03796(10) 0.0302(5) Uani 1 1 d . . .
H16 H 0.0951 0.3040 0.0252 0.036 Uiso 1 1 calc R . .
C17 C -0.2651(2) 0.45685(15) -0.01547(13) 0.0459(6) Uani 1 1 d . . .
H17A H -0.2244 0.5099 -0.0065 0.069 Uiso 1 1 calc R . .
H17B H -0.3458 0.4569 0.0011 0.069 Uiso 1 1 calc R . .
H17C H -0.2812 0.4456 -0.0661 0.069 Uiso 1 1 calc R . .
C18 C 0.12749(16) 0.46031(11) 0.29279(9) 0.0168(4) Uani 1 1 d . . .
C19 C 0.05377(17) 0.45098(12) 0.22521(9) 0.0217(4) Uani 1 1 d . . .
H19 H 0.0381 0.3984 0.2055 0.026 Uiso 1 1 calc R . .
C20 C 0.00370(19) 0.51842(13) 0.18705(10) 0.0273(4) Uani 1 1 d . . .
H20 H -0.0465 0.5120 0.1413 0.033 Uiso 1 1 calc R . .
C21 C 0.02645(18) 0.59490(12) 0.21532(10) 0.0266(4) Uani 1 1 d . . .
H21 H -0.0085 0.6408 0.1889 0.032 Uiso 1 1 calc R . .
C22 C 0.10012(17) 0.60528(12) 0.28215(10) 0.0230(4) Uani 1 1 d . . .
H22 H 0.1165 0.6581 0.3012 0.028 Uiso 1 1 calc R . .
C23 C 0.14943(16) 0.53817(11) 0.32071(9) 0.0193(4) Uani 1 1 d . . .
H23 H 0.1987 0.5451 0.3667 0.023 Uiso 1 1 calc R . .
C24 C 0.35584(16) 0.37041(11) 0.36868(9) 0.0166(4) Uani 1 1 d . . .
C25 C 0.42638(17) 0.43728(12) 0.39773(10) 0.0218(4) Uani 1 1 d . . .
H25 H 0.3851 0.4875 0.4015 0.026 Uiso 1 1 calc R . .
C26 C 0.55687(18) 0.43069(12) 0.42126(10) 0.0243(4) Uani 1 1 d . . .
H26 H 0.6048 0.4763 0.4410 0.029 Uiso 1 1 calc R . .
C27 C 0.61642(18) 0.35765(13) 0.41589(10) 0.0269(4) Uani 1 1 d . . .
H27 H 0.7055 0.3530 0.4322 0.032 Uiso 1 1 calc R . .
C28 C 0.54740(19) 0.29138(13) 0.38707(11) 0.0317(5) Uani 1 1 d . . .
H28 H 0.5892 0.2413 0.3835 0.038 Uiso 1 1 calc R . .
C29 C 0.41728(18) 0.29735(12) 0.36330(10) 0.0251(4) Uani 1 1 d . . .
H29 H 0.3702 0.2515 0.3433 0.030 Uiso 1 1 calc R . .
C30 C 0.12759(16) 0.38069(11) 0.42579(9) 0.0163(4) Uani 1 1 d . . .
C31 C 0.20964(19) 0.36816(13) 0.49000(9) 0.0253(4) Uani 1 1 d . . .
H31 H 0.2965 0.3557 0.4913 0.030 Uiso 1 1 calc R . .
C32 C 0.1642(2) 0.37395(14) 0.55215(10) 0.0335(5) Uani 1 1 d . . .
H32 H 0.2202 0.3660 0.5960 0.040 Uiso 1 1 calc R . .
C33 C 0.0381(2) 0.39120(13) 0.55043(11) 0.0297(5) Uani 1 1 d . . .
H33 H 0.0071 0.3938 0.5931 0.036 Uiso 1 1 calc R . .
C34 C -0.04332(18) 0.40469(12) 0.48703(10) 0.0265(4) Uani 1 1 d . . .
H34 H -0.1298 0.4175 0.4863 0.032 Uiso 1 1 calc R . .
C35 C 0.00019(17) 0.39967(12) 0.42443(10) 0.0220(4) Uani 1 1 d . . .
H35 H -0.0561 0.4091 0.3809 0.026 Uiso 1 1 calc R . .
C36 C 0.00394(16) 0.20757(10) 0.37944(9) 0.0157(4) Uani 1 1 d . . .
H36 H 0.0642 0.2157 0.4218 0.019 Uiso 1 1 calc R . .
C37 C -0.11302(17) 0.18538(11) 0.38509(9) 0.0188(4) Uani 1 1 d . . .
H37 H -0.1743 0.1789 0.3429 0.023 Uiso 1 1 calc R . .
C38 C -0.15367(17) 0.17020(11) 0.45220(9) 0.0186(4) Uani 1 1 d . . .
C39 C -0.1014(2) 0.17678(14) 0.57600(10) 0.0321(5) Uani 1 1 d . . .
H39A H -0.1702 0.2152 0.5779 0.048 Uiso 1 1 calc R . .
H39B H -0.0290 0.1889 0.6139 0.048 Uiso 1 1 calc R . .
H39C H -0.1312 0.1216 0.5818 0.048 Uiso 1 1 calc R . .
N1 N 0.10247(13) 0.19435(9) 0.20855(7) 0.0143(3) Uani 1 1 d . . .
N2 N -0.18357(16) -0.15075(10) 0.25157(8) 0.0251(4) Uani 1 1 d . . .
O1 O 0.23709(11) 0.30583(8) 0.20114(6) 0.0199(3) Uani 1 1 d . . .
O2 O -0.26029(12) 0.14834(8) 0.45546(7) 0.0244(3) Uani 1 1 d . . .
O3 O -0.06260(12) 0.18372(9) 0.50856(6) 0.0247(3) Uani 1 1 d . . .
O4 O -0.29839(14) -0.15819(9) 0.22910(8) 0.0344(4) Uani 1 1 d . . .
O5 O -0.11351(15) -0.20768(9) 0.27291(8) 0.0354(4) Uani 1 1 d . . .
O6 O -0.02645(12) 0.11502(8) 0.11180(6) 0.0200(3) Uani 1 1 d . . .
O7 O 0.17394(11) 0.17630(8) 0.09322(6) 0.0204(3) Uani 1 1 d . . .
P1 P 0.18473(4) 0.37177(3) 0.34457(2) 0.01407(10) Uani 1 1 d . . .
S1 S 0.06104(4) 0.18146(3) 0.12164(2) 0.01520(10) Uani 1 1 d . . .

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
C1 0.0142(8) 0.0152(9) 0.0155(8) -0.0009(7) 0.0002(6) 0.0000(7)
C2 0.0162(8) 0.0134(9) 0.0151(8) 0.0006(7) 0.0018(7) -0.0007(7)
C3 0.0139(8) 0.0144(9) 0.0161(8) 0.0022(7) 0.0014(6) 0.0010(7)
C4 0.0120(8) 0.0179(9) 0.0154(8) 0.0027(7) 0.0032(6) 0.0009(7)
C5 0.0188(9) 0.0183(9) 0.0105(7) -0.0020(7) 0.0035(6) -0.0021(7)
C6 0.0172(9) 0.0188(10) 0.0159(8) -0.0009(7) 0.0041(7) -0.0014(7)
C7 0.0241(9) 0.0183(10) 0.0145(8) 0.0012(7) 0.0036(7) -0.0009(8)
C8 0.0269(10) 0.0181(10) 0.0131(8) -0.0011(7) 0.0035(7) -0.0088(8)
C9 0.0181(9) 0.0257(11) 0.0185(8) -0.0013(7) 0.0020(7) -0.0063(8)
C10 0.0184(9) 0.0196(10) 0.0177(8) -0.0014(7) 0.0028(7) -0.0005(7)
C11 0.0177(9) 0.0168(9) 0.0149(8) -0.0007(7) -0.0005(7) 0.0008(7)
C12 0.0230(10) 0.0213(10) 0.0289(10) 0.0025(8) 0.0086(8) 0.0034(8)
C13 0.0225(10) 0.0256(12) 0.0431(12) -0.0024(9) 0.0052(9) 0.0059(8)
C14 0.0336(11) 0.0192(10) 0.0301(10) -0.0014(8) -0.0060(9) 0.0058(9)
C15 0.0464(14) 0.0360(13) 0.0301(11) 0.0167(10) 0.0106(10) 0.0078(11)
C16 0.0310(11) 0.0331(12) 0.0291(10) 0.0118(9) 0.0121(9) 0.0080(9)
C17 0.0497(15) 0.0287(13) 0.0515(14) 0.0056(11) -0.0097(12) 0.0132(11)
C18 0.0144(8) 0.0178(9) 0.0189(8) 0.0020(7) 0.0047(7) -0.0005(7)
C19 0.0251(10) 0.0181(10) 0.0208(9) 0.0018(7) 0.0018(7) -0.0004(8)
C20 0.0296(11) 0.0281(12) 0.0215(9) 0.0045(8) -0.0016(8) 0.0007(9)
C21 0.0253(10) 0.0221(11) 0.0320(10) 0.0120(9) 0.0048(8) 0.0024(8)
C22 0.0216(9) 0.0163(10) 0.0321(10) 0.0021(8) 0.0081(8) -0.0016(8)
C23 0.0164(9) 0.0206(10) 0.0209(9) -0.0002(7) 0.0034(7) 0.0001(7)
C24 0.0162(8) 0.0193(9) 0.0138(8) 0.0004(7) 0.0020(6) -0.0009(7)
C25 0.0201(9) 0.0175(10) 0.0265(9) 0.0016(8) 0.0011(7) 0.0000(7)
C26 0.0217(10) 0.0224(10) 0.0261(9) 0.0006(8) -0.0025(8) -0.0055(8)
C27 0.0187(9) 0.0304(12) 0.0280(10) -0.0018(9) -0.0042(8) 0.0005(8)
C28 0.0222(10) 0.0277(12) 0.0404(12) -0.0108(9) -0.0060(9) 0.0075(9)
C29 0.0213(10) 0.0204(10) 0.0306(10) -0.0062(8) -0.0024(8) 0.0015(8)
C30 0.0191(9) 0.0144(9) 0.0161(8) -0.0017(7) 0.0052(7) -0.0024(7)
C31 0.0241(10) 0.0330(12) 0.0192(9) 0.0019(8) 0.0050(8) 0.0074(9)
C32 0.0366(12) 0.0465(14) 0.0175(9) 0.0040(9) 0.0056(8) 0.0113(10)
C33 0.0362(12) 0.0317(12) 0.0254(10) -0.0022(9) 0.0161(9) 0.0000(9)
C34 0.0212(10) 0.0277(11) 0.0330(11) -0.0119(9) 0.0114(8) -0.0056(8)
C35 0.0191(9) 0.0232(10) 0.0227(9) -0.0069(8) 0.0018(7) -0.0021(8)
C36 0.0195(9) 0.0117(9) 0.0159(8) 0.0004(7) 0.0034(7) 0.0007(7)
C37 0.0208(9) 0.0196(10) 0.0160(8) -0.0018(7) 0.0039(7) -0.0005(8)
C38 0.0217(9) 0.0147(9) 0.0206(9) 0.0011(7) 0.0070(7) 0.0026(7)
C39 0.0400(12) 0.0422(14) 0.0161(9) 0.0011(9) 0.0105(8) -0.0027(10)
N1 0.0151(7) 0.0158(8) 0.0122(6) -0.0004(6) 0.0033(5) -0.0013(6)
N2 0.0329(10) 0.0239(9) 0.0181(8) -0.0005(7) 0.0039(7) -0.0121(8)
O1 0.0196(6) 0.0227(7) 0.0189(6) 0.0009(5) 0.0075(5) -0.0053(5)
O2 0.0220(7) 0.0277(8) 0.0261(7) 0.0008(6) 0.0106(5) -0.0011(6)
O3 0.0260(7) 0.0342(8) 0.0151(6) 0.0010(6) 0.0070(5) -0.0020(6)
O4 0.0323(8) 0.0320(9) 0.0364(8) -0.0018(7) 0.0007(6) -0.0177(7)
O5 0.0443(9) 0.0187(8) 0.0383(8) 0.0060(6) -0.0036(7) -0.0077(7)
O6 0.0246(7) 0.0176(7) 0.0163(6) -0.0019(5) 0.0004(5) -0.0015(5)
O7 0.0209(7) 0.0254(7) 0.0162(6) -0.0003(5) 0.0065(5) 0.0055(5)
P1 0.0144(2) 0.0140(2) 0.0136(2) -0.00029(17) 0.00227(16) -0.00115(17)
S1 0.0173(2) 0.0159(2) 0.01237(19) -0.00061(16) 0.00269(16) 0.00181(17)

_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
C1 O1 1.235(2) . ?
C1 C2 1.417(2) . ?
C1 N1 1.453(2) . ?
C2 C3 1.450(2) . ?
C2 P1 1.7319(18) . ?
C3 C4 1.365(2) . ?
C3 C36 1.463(2) . ?
C4 N1 1.436(2) . ?
C4 C5 1.480(2) . ?
C5 C6 1.399(2) . ?
C5 C10 1.400(2) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(3) . ?
C8 N2 1.474(2) . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.379(3) . ?
C11 C12 1.392(2) . ?
C11 S1 1.7589(18) . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 C17 1.511(3) . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.398(3) . ?
C18 C19 1.400(2) . ?
C18 P1 1.8120(18) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.389(3) . ?
C24 C25 1.394(3) . ?
C24 P1 1.8047(17) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.393(2) . ?
C30 C35 1.398(2) . ?
C30 P1 1.8032(17) . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.333(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.472(2) . ?
C37 H37 0.9500 . ?
C38 O2 1.213(2) . ?
C38 O3 1.335(2) . ?
C39 O3 1.451(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
N1 S1 1.6695(14) . ?
N2 O5 1.225(2) . ?
N2 O4 1.231(2) . ?
O6 S1 1.4328(13) . ?
O7 S1 1.4280(13) . ?

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 C1 C2 132.18(16) . . ?
O1 C1 N1 122.81(15) . . ?
C2 C1 N1 104.97(14) . . ?
C1 C2 C3 108.90(15) . . ?
C1 C2 P1 118.68(13) . . ?
C3 C2 P1 132.21(13) . . ?
C4 C3 C2 109.12(15) . . ?
C4 C3 C36 124.90(16) . . ?
C2 C3 C36 125.35(15) . . ?
C3 C4 N1 107.67(15) . . ?
C3 C4 C5 128.32(15) . . ?
N1 C4 C5 121.45(15) . . ?
C6 C5 C10 118.48(17) . . ?
C6 C5 C4 120.38(15) . . ?
C10 C5 C4 121.11(16) . . ?
C7 C6 C5 121.49(16) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.84(17) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C9 C8 C7 122.63(17) . . ?
C9 C8 N2 118.12(16) . . ?
C7 C8 N2 119.24(17) . . ?
C10 C9 C8 118.47(17) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C9 C10 C5 121.08(17) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C16 C11 C12 120.74(17) . . ?
C16 C11 S1 119.60(14) . . ?
C12 C11 S1 119.33(14) . . ?
C13 C12 C11 119.07(18) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 121.28(19) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 118.34(18) . . ?
C15 C14 C17 120.5(2) . . ?
C13 C14 C17 121.1(2) . . ?
C14 C15 C16 121.43(19) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C11 C16 C15 118.98(19) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 119.03(17) . . ?
C23 C18 P1 121.01(13) . . ?
C19 C18 P1 119.85(14) . . ?
C20 C19 C18 119.99(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.27(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.48(18) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.52(18) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 120.70(17) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C29 C24 C25 119.37(16) . . ?
C29 C24 P1 117.73(14) . . ?
C25 C24 P1 122.66(14) . . ?
C26 C25 C24 120.22(18) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.74(18) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 120.36(18) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.36(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 119.94(18) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C31 C30 C35 119.73(16) . . ?
C31 C30 P1 120.29(14) . . ?
C35 C30 P1 119.98(13) . . ?
C32 C31 C30 119.79(18) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.22(19) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.25(18) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.47(18) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 119.51(17) . . ?
C34 C35 H35 120.2 . . ?
C30 C35 H35 120.2 . . ?
C37 C36 C3 124.97(16) . . ?
C37 C36 H36 117.5 . . ?
C3 C36 H36 117.5 . . ?
C36 C37 C38 124.46(16) . . ?
C36 C37 H37 117.8 . . ?
C38 C37 H37 117.8 . . ?
O2 C38 O3 123.69(16) . . ?
O2 C38 C37 122.81(16) . . ?
O3 C38 C37 113.49(15) . . ?
O3 C39 H39A 109.5 . . ?
O3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C4 N1 C1 109.29(13) . . ?
C4 N1 S1 123.58(11) . . ?
C1 N1 S1 118.25(11) . . ?
O5 N2 O4 123.34(17) . . ?
O5 N2 C8 118.77(16) . . ?
O4 N2 C8 117.89(17) . . ?
C38 O3 C39 115.51(14) . . ?
C2 P1 C30 111.99(8) . . ?
C2 P1 C24 109.30(8) . . ?
C30 P1 C24 106.09(8) . . ?
C2 P1 C18 111.21(8) . . ?
C30 P1 C18 106.33(8) . . ?
C24 P1 C18 111.81(8) . . ?
O7 S1 O6 119.10(8) . . ?
O7 S1 N1 108.51(7) . . ?
O6 S1 N1 105.71(7) . . ?
O7 S1 C11 109.39(8) . . ?
O6 S1 C11 107.58(8) . . ?
N1 S1 C11 105.73(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
O1 C1 C2 C3 177.76(18) . . . . ?
N1 C1 C2 C3 0.01(18) . . . . ?
O1 C1 C2 P1 2.4(3) . . . . ?
N1 C1 C2 P1 -175.35(11) . . . . ?
C1 C2 C3 C4 -1.4(2) . . . . ?
P1 C2 C3 C4 173.11(14) . . . . ?
C1 C2 C3 C36 169.87(16) . . . . ?
P1 C2 C3 C36 -15.6(3) . . . . ?
C2 C3 C4 N1 2.17(19) . . . . ?
C36 C3 C4 N1 -169.13(15) . . . . ?
C2 C3 C4 C5 163.94(16) . . . . ?
C36 C3 C4 C5 -7.4(3) . . . . ?
C3 C4 C5 C6 -95.9(2) . . . . ?
N1 C4 C5 C6 63.6(2) . . . . ?
C3 C4 C5 C10 82.1(2) . . . . ?
N1 C4 C5 C10 -118.35(18) . . . . ?
C10 C5 C6 C7 -1.1(2) . . . . ?
C4 C5 C6 C7 176.95(15) . . . . ?
C5 C6 C7 C8 1.4(2) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C8 N2 178.73(15) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
N2 C8 C9 C10 -179.80(15) . . . . ?
C8 C9 C10 C5 0.8(3) . . . . ?
C6 C5 C10 C9 0.0(2) . . . . ?
C4 C5 C10 C9 -178.05(15) . . . . ?
C16 C11 C12 C13 3.1(3) . . . . ?
S1 C11 C12 C13 -170.29(15) . . . . ?
C11 C12 C13 C14 0.3(3) . . . . ?
C12 C13 C14 C15 -3.3(3) . . . . ?
C12 C13 C14 C17 176.9(2) . . . . ?
C13 C14 C15 C16 2.9(3) . . . . ?
C17 C14 C15 C16 -177.2(2) . . . . ?
C12 C11 C16 C15 -3.4(3) . . . . ?
S1 C11 C16 C15 169.95(17) . . . . ?
C14 C15 C16 C11 0.4(3) . . . . ?
C23 C18 C19 C20 0.0(3) . . . . ?
P1 C18 C19 C20 176.28(14) . . . . ?
C18 C19 C20 C21 0.2(3) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C18 0.9(3) . . . . ?
C19 C18 C23 C22 -0.5(3) . . . . ?
P1 C18 C23 C22 -176.79(14) . . . . ?
C29 C24 C25 C26 -0.2(3) . . . . ?
P1 C24 C25 C26 174.11(14) . . . . ?
C24 C25 C26 C27 -0.1(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
C27 C28 C29 C24 -0.2(3) . . . . ?
C25 C24 C29 C28 0.4(3) . . . . ?
P1 C24 C29 C28 -174.25(16) . . . . ?
C35 C30 C31 C32 0.5(3) . . . . ?
P1 C30 C31 C32 -179.01(17) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C32 C33 C34 C35 1.1(3) . . . . ?
C33 C34 C35 C30 0.1(3) . . . . ?
C31 C30 C35 C34 -0.9(3) . . . . ?
P1 C30 C35 C34 178.64(15) . . . . ?
C4 C3 C36 C37 -48.3(3) . . . . ?
C2 C3 C36 C37 141.78(19) . . . . ?
C3 C36 C37 C38 177.97(17) . . . . ?
C36 C37 C38 O2 -178.35(18) . . . . ?
C36 C37 C38 O3 2.4(3) . . . . ?
C3 C4 N1 C1 -2.19(18) . . . . ?
C5 C4 N1 C1 -165.47(15) . . . . ?
C3 C4 N1 S1 -148.75(13) . . . . ?
C5 C4 N1 S1 48.0(2) . . . . ?
O1 C1 N1 C4 -176.72(16) . . . . ?
C2 C1 N1 C4 1.31(18) . . . . ?
O1 C1 N1 S1 -28.1(2) . . . . ?
C2 C1 N1 S1 149.89(12) . . . . ?
C9 C8 N2 O5 -168.83(16) . . . . ?
C7 C8 N2 O5 11.8(2) . . . . ?
C9 C8 N2 O4 10.9(2) . . . . ?
C7 C8 N2 O4 -168.51(16) . . . . ?
O2 C38 O3 C39 -4.7(3) . . . . ?
C37 C38 O3 C39 174.57(16) . . . . ?
C1 C2 P1 C30 179.38(13) . . . . ?
C3 C2 P1 C30 5.3(2) . . . . ?
C1 C2 P1 C24 -63.35(15) . . . . ?
C3 C2 P1 C24 122.58(17) . . . . ?
C1 C2 P1 C18 60.57(15) . . . . ?
C3 C2 P1 C18 -113.50(17) . . . . ?
C31 C30 P1 C2 105.82(16) . . . . ?
C35 C30 P1 C2 -73.70(17) . . . . ?
C31 C30 P1 C24 -13.35(18) . . . . ?
C35 C30 P1 C24 167.12(15) . . . . ?
C31 C30 P1 C18 -132.52(16) . . . . ?
C35 C30 P1 C18 47.95(17) . . . . ?
C29 C24 P1 C2 -13.50(17) . . . . ?
C25 C24 P1 C2 172.09(14) . . . . ?
C29 C24 P1 C30 107.43(15) . . . . ?
C25 C24 P1 C30 -66.98(16) . . . . ?
C29 C24 P1 C18 -137.07(14) . . . . ?
C25 C24 P1 C18 48.52(17) . . . . ?
C23 C18 P1 C2 174.92(14) . . . . ?
C19 C18 P1 C2 -1.32(17) . . . . ?
C23 C18 P1 C30 52.77(16) . . . . ?
C19 C18 P1 C30 -123.47(15) . . . . ?
C23 C18 P1 C24 -62.59(16) . . . . ?
C19 C18 P1 C24 121.17(15) . . . . ?
C4 N1 S1 O7 -151.95(13) . . . . ?
C1 N1 S1 O7 64.24(14) . . . . ?
C4 N1 S1 O6 -23.13(16) . . . . ?
C1 N1 S1 O6 -166.93(12) . . . . ?
C4 N1 S1 C11 90.78(15) . . . . ?
C1 N1 S1 C11 -53.02(14) . . . . ?
C16 C11 S1 O7 7.24(18) . . . . ?
C12 C11 S1 O7 -179.29(14) . . . . ?
C16 C11 S1 O6 -123.48(16) . . . . ?
C12 C11 S1 O6 49.99(16) . . . . ?
C16 C11 S1 N1 123.92(16) . . . . ?
C12 C11 S1 N1 -62.62(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 911444'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_added_by_encifer



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
;
_chemical_name_common            gamma-lactam
_chemical_melting_point          '182-185 oC'
_chemical_formula_moiety         C39H27Cl4N2O7PS
_chemical_formula_sum            'C40 H28 Cl7 N2 O7 P S'
_chemical_formula_weight         959.82

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2628(16)
_cell_length_b                   14.104(2)
_cell_length_c                   15.146(2)
_cell_angle_alpha                85.999(3)
_cell_angle_beta                 73.595(3)
_cell_angle_gamma                79.998(3)
_cell_volume                     2070.7(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6719
_cell_measurement_theta_min      2.3569
_cell_measurement_theta_max      26.6279

_exptl_crystal_description       Tabullar
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8450
_exptl_absorpt_correction_T_max  0.9486
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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       '\f and \w scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            30668
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         26.65
_reflns_number_total             8630
_reflns_number_gt                6027
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_cell_refinement       'SAINT V7.34A (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_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^)+(0.0797P)^2^+8.8854P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8630
_refine_ls_number_parameters     538
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.2043
_refine_ls_wR_factor_gt          0.1825
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.003
_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
C1 C -0.0809(5) 0.7018(3) 0.2296(3) 0.0242(10) Uani 1 1 d . . .
C2 C 0.0577(5) 0.6643(4) 0.2168(3) 0.0264(10) Uani 1 1 d . . .
H2 H 0.1150 0.6985 0.2376 0.032 Uiso 1 1 calc R . .
C3 C 0.1120(5) 0.5769(3) 0.1734(3) 0.0263(10) Uani 1 1 d . . .
H3 H 0.2063 0.5505 0.1650 0.032 Uiso 1 1 calc R . .
C4 C 0.0277(5) 0.5291(3) 0.1428(3) 0.0260(10) Uani 1 1 d . . .
C5 C -0.1099(5) 0.5640(4) 0.1558(4) 0.0308(11) Uani 1 1 d . . .
H5 H -0.1663 0.5287 0.1353 0.037 Uiso 1 1 calc R . .
C6 C -0.1653(5) 0.6502(4) 0.1987(4) 0.0305(11) Uani 1 1 d . . .
H6 H -0.2601 0.6750 0.2076 0.037 Uiso 1 1 calc R . .
C7 C -0.2726(4) 0.8047(3) 0.3887(3) 0.0240(10) Uani 1 1 d . . .
C8 C -0.3239(5) 0.7185(4) 0.4173(4) 0.0311(11) Uani 1 1 d . . .
H8 H -0.2916 0.6640 0.3790 0.037 Uiso 1 1 calc R . .
C9 C -0.4205(5) 0.7124(4) 0.5003(4) 0.0340(12) Uani 1 1 d . . .
H9 H -0.4551 0.6539 0.5198 0.041 Uiso 1 1 calc R . .
C10 C -0.4672(5) 0.7925(4) 0.5553(3) 0.0270(10) Uani 1 1 d . . .
C11 C -0.4175(5) 0.8782(3) 0.5290(3) 0.0249(10) Uani 1 1 d . . .
H11 H -0.4511 0.9326 0.5674 0.030 Uiso 1 1 calc R . .
C12 C -0.3194(4) 0.8836(3) 0.4469(3) 0.0223(9) Uani 1 1 d . . .
H12 H -0.2826 0.9416 0.4291 0.027 Uiso 1 1 calc R . .
C13 C -0.2331(5) 0.8879(3) 0.2020(3) 0.0255(10) Uani 1 1 d . . .
C14 C -0.3388(5) 0.9648(4) 0.2329(4) 0.0280(10) Uani 1 1 d . . .
H14 H -0.3756 0.9756 0.2970 0.034 Uiso 1 1 calc R . .
C15 C -0.3902(5) 1.0251(4) 0.1705(4) 0.0315(11) Uani 1 1 d . . .
H15 H -0.4626 1.0773 0.1913 0.038 Uiso 1 1 calc R . .
C16 C -0.3349(5) 1.0086(4) 0.0774(4) 0.0317(11) Uani 1 1 d . . .
C17 C -0.2316(6) 0.9317(4) 0.0462(4) 0.0380(13) Uani 1 1 d . . .
H17 H -0.1953 0.9205 -0.0179 0.046 Uiso 1 1 calc R . .
C18 C -0.1821(5) 0.8717(4) 0.1088(4) 0.0319(11) Uani 1 1 d . . .
H18 H -0.1118 0.8184 0.0877 0.038 Uiso 1 1 calc R . .
C19 C 0.0393(5) 0.8397(4) 0.3684(3) 0.0254(10) Uani 1 1 d . . .
C20 C 0.1145(4) 0.9854(3) 0.3045(3) 0.0231(10) Uani 1 1 d . . .
C21 C 0.0265(4) 0.9641(3) 0.2577(3) 0.0229(9) Uani 1 1 d . . .
C22 C -0.0200(4) 0.8754(3) 0.2955(3) 0.0239(10) Uani 1 1 d . . .
C23 C 0.3523(4) 0.7815(3) 0.3145(3) 0.0236(10) Uani 1 1 d . . .
C24 C 0.3472(5) 0.6848(4) 0.3364(4) 0.0369(12) Uani 1 1 d . . .
H24 H 0.3040 0.6653 0.3975 0.044 Uiso 1 1 calc R . .
C25 C 0.4055(6) 0.6170(4) 0.2690(4) 0.0372(12) Uani 1 1 d . . .
H25 H 0.4036 0.5508 0.2845 0.045 Uiso 1 1 calc R . .
C26 C 0.4661(5) 0.6437(4) 0.1799(4) 0.0333(12) Uani 1 1 d . . .
C27 C 0.4729(5) 0.7400(4) 0.1589(4) 0.0329(11) Uani 1 1 d . . .
H27 H 0.5169 0.7591 0.0979 0.040 Uiso 1 1 calc R . .
C28 C 0.4163(5) 0.8088(4) 0.2257(3) 0.0305(11) Uani 1 1 d . . .
H28 H 0.4215 0.8748 0.2105 0.037 Uiso 1 1 calc R . .
C29 C 0.1644(4) 1.0784(3) 0.3021(3) 0.0232(9) Uani 1 1 d . . .
C39 C 0.5243(6) 0.5699(4) 0.1050(5) 0.0492(16) Uani 1 1 d . . .
H39A H 0.5217 0.5051 0.1325 0.074 Uiso 1 1 calc R . .
H39B H 0.6198 0.5769 0.0733 0.074 Uiso 1 1 calc R . .
H39C H 0.4693 0.5801 0.0608 0.074 Uiso 1 1 calc R . .
C30 C 0.2341(5) 1.1181(4) 0.2210(3) 0.0257(10) Uani 1 1 d . . .
H30 H 0.2583 1.0829 0.1658 0.031 Uiso 1 1 calc R . .
C31 C 0.2697(5) 1.2090(4) 0.2184(3) 0.0265(10) Uani 1 1 d . . .
C32 C 0.2370(5) 1.2615(3) 0.2991(4) 0.0283(11) Uani 1 1 d . . .
C33 C 0.1670(5) 1.2217(3) 0.3807(3) 0.0262(10) Uani 1 1 d . . .
H33 H 0.1433 1.2566 0.4360 0.031 Uiso 1 1 calc R . .
C34 C 0.1312(5) 1.1310(3) 0.3827(3) 0.0262(10) Uani 1 1 d . . .
H34 H 0.0835 1.1042 0.4395 0.031 Uiso 1 1 calc R . .
C35 C -0.0175(5) 1.0245(4) 0.1853(4) 0.0293(11) Uani 1 1 d . . .
H35 H -0.0007 0.9958 0.1274 0.035 Uiso 1 1 calc R . .
C36 C -0.0776(5) 1.1139(4) 0.1932(4) 0.0336(12) Uani 1 1 d . . .
H36 H -0.0959 1.1450 0.2501 0.040 Uiso 1 1 calc R . .
C37 C -0.1185(5) 1.1688(4) 0.1138(5) 0.0384(13) Uani 1 1 d . . .
C38 C -0.2341(7) 1.3124(5) 0.0676(6) 0.0610(19) Uani 1 1 d . . .
H38A H -0.1530 1.3259 0.0189 0.092 Uiso 1 1 calc R . .
H38B H -0.2895 1.3732 0.0931 0.092 Uiso 1 1 calc R . .
H38C H -0.2893 1.2777 0.0418 0.092 Uiso 1 1 calc R . .
Cl1 Cl 0.09719(14) 0.42062(9) 0.08682(9) 0.0376(3) Uani 1 1 d . . .
Cl2 Cl -0.58725(13) 0.78391(10) 0.66115(9) 0.0360(3) Uani 1 1 d . . .
Cl3 Cl -0.39299(16) 1.08713(11) -0.00174(11) 0.0467(4) Uani 1 1 d . . .
Cl4 Cl 0.27124(16) 1.37723(9) 0.29985(10) 0.0410(3) Uani 1 1 d . . .
N1 N 0.1235(4) 0.9128(3) 0.3744(3) 0.0236(8) Uani 1 1 d . . .
N2 N 0.3397(4) 1.2474(3) 0.1289(3) 0.0334(10) Uani 1 1 d . . .
O1 O 0.0322(3) 0.7672(2) 0.4162(2) 0.0282(7) Uani 1 1 d . . .
O2 O 0.2435(4) 0.8243(3) 0.4865(2) 0.0362(9) Uani 1 1 d . . .
O3 O 0.3516(3) 0.9471(3) 0.3790(3) 0.0328(8) Uani 1 1 d . . .
O4 O 0.3018(4) 1.2301(3) 0.0626(2) 0.0345(8) Uani 1 1 d . . .
O5 O 0.4321(4) 1.2936(3) 0.1238(3) 0.0490(11) Uani 1 1 d . . .
O6 O -0.0914(4) 1.1399(3) 0.0378(3) 0.0495(11) Uani 1 1 d . . .
O7 O -0.1906(5) 1.2541(3) 0.1396(3) 0.0549(12) Uani 1 1 d . . .
P1 P -0.14817(12) 0.81783(9) 0.28014(8) 0.0222(3) Uani 1 1 d . . .
S1 S 0.27405(12) 0.86933(9) 0.39773(8) 0.0266(3) Uani 1 1 d . . .
C40 C 0.8351(13) 0.3956(11) 0.4122(9) 0.058(3) Uani 0.530(2) 1 d PD A 1
H40 H 0.8443 0.3394 0.4553 0.070 Uiso 0.530(2) 1 calc PR A 1
Cl5 Cl 0.887(3) 0.352(4) 0.300(2) 0.0602(10) Uani 0.530(2) 1 d PD A 1
Cl6 Cl 0.6649(3) 0.4521(2) 0.4436(3) 0.0592(7) Uani 0.530(2) 1 d PD A 1
Cl7 Cl 0.9414(5) 0.4743(3) 0.4254(3) 0.0791(9) Uani 0.530(2) 1 d PD A 1
C40' C 0.7772(15) 0.4003(12) 0.3965(11) 0.058(3) Uani 0.470(2) 1 d PD A 2
H40' H 0.7422 0.3461 0.4373 0.070 Uiso 0.470(2) 1 calc PR A 2
Cl5' Cl 0.892(3) 0.347(4) 0.297(3) 0.0602(10) Uani 0.470(2) 1 d PD A 2
Cl6' Cl 0.6327(4) 0.4709(2) 0.3715(3) 0.0592(7) Uani 0.470(2) 1 d PD A 2
Cl7' Cl 0.8543(6) 0.4576(4) 0.4564(4) 0.0791(9) Uani 0.470(2) 1 d PD A 2

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
C1 0.020(2) 0.026(2) 0.026(2) -0.0120(19) -0.0064(19) 0.0005(18)
C2 0.021(2) 0.033(3) 0.026(2) -0.008(2) -0.0081(19) -0.0020(19)
C3 0.018(2) 0.031(2) 0.027(3) -0.007(2) -0.0049(19) 0.0046(19)
C4 0.030(3) 0.021(2) 0.022(2) -0.0062(18) -0.003(2) 0.0054(19)
C5 0.028(3) 0.029(2) 0.040(3) -0.014(2) -0.015(2) -0.003(2)
C6 0.021(2) 0.031(3) 0.042(3) -0.015(2) -0.012(2) 0.001(2)
C7 0.016(2) 0.028(2) 0.029(3) -0.012(2) -0.0074(19) -0.0010(18)
C8 0.024(2) 0.029(2) 0.039(3) -0.014(2) -0.001(2) -0.006(2)
C9 0.029(3) 0.030(3) 0.041(3) -0.010(2) 0.000(2) -0.012(2)
C10 0.018(2) 0.034(3) 0.028(3) -0.008(2) -0.0037(19) -0.0038(19)
C11 0.020(2) 0.030(2) 0.027(2) -0.012(2) -0.0108(19) 0.0024(19)
C12 0.018(2) 0.022(2) 0.029(2) -0.0082(19) -0.0098(19) -0.0028(17)
C13 0.019(2) 0.028(2) 0.033(3) -0.011(2) -0.009(2) -0.0049(18)
C14 0.019(2) 0.032(3) 0.033(3) -0.009(2) -0.007(2) -0.0016(19)
C15 0.021(2) 0.035(3) 0.040(3) -0.010(2) -0.012(2) 0.002(2)
C16 0.028(3) 0.034(3) 0.040(3) -0.006(2) -0.019(2) -0.003(2)
C17 0.042(3) 0.042(3) 0.032(3) -0.012(2) -0.014(2) 0.000(2)
C18 0.032(3) 0.034(3) 0.030(3) -0.010(2) -0.012(2) 0.004(2)
C19 0.016(2) 0.033(3) 0.027(2) -0.014(2) -0.0022(18) -0.0049(19)
C20 0.015(2) 0.032(2) 0.024(2) -0.0099(19) -0.0032(18) -0.0063(18)
C21 0.017(2) 0.030(2) 0.022(2) -0.0096(19) -0.0045(18) -0.0038(18)
C22 0.016(2) 0.031(2) 0.026(2) -0.0097(19) -0.0063(18) -0.0040(18)
C23 0.016(2) 0.029(2) 0.028(2) -0.0051(19) -0.0073(19) -0.0042(18)
C24 0.029(3) 0.038(3) 0.043(3) 0.008(2) -0.009(2) -0.007(2)
C25 0.034(3) 0.025(3) 0.051(3) -0.003(2) -0.010(3) -0.003(2)
C26 0.018(2) 0.038(3) 0.046(3) -0.014(2) -0.010(2) 0.000(2)
C27 0.029(3) 0.037(3) 0.029(3) -0.007(2) -0.002(2) -0.004(2)
C28 0.030(3) 0.030(3) 0.031(3) -0.001(2) -0.006(2) -0.008(2)
C29 0.016(2) 0.029(2) 0.026(2) -0.0064(19) -0.0091(18) -0.0019(18)
C39 0.039(3) 0.043(3) 0.063(4) -0.026(3) -0.009(3) 0.003(3)
C30 0.016(2) 0.035(3) 0.026(2) -0.009(2) -0.0049(19) -0.0046(19)
C31 0.017(2) 0.033(3) 0.030(3) -0.001(2) -0.0072(19) -0.0026(19)
C32 0.022(2) 0.029(2) 0.038(3) -0.002(2) -0.015(2) -0.0039(19)
C33 0.025(2) 0.028(2) 0.029(3) -0.008(2) -0.012(2) -0.0011(19)
C34 0.023(2) 0.031(2) 0.026(2) -0.005(2) -0.008(2) -0.0054(19)
C35 0.021(2) 0.037(3) 0.035(3) -0.001(2) -0.010(2) -0.010(2)
C36 0.021(2) 0.039(3) 0.038(3) -0.001(2) -0.004(2) -0.006(2)
C37 0.016(2) 0.035(3) 0.060(4) 0.005(3) -0.004(2) -0.006(2)
C38 0.049(4) 0.045(4) 0.087(6) 0.017(4) -0.025(4) -0.001(3)
Cl1 0.0393(7) 0.0297(6) 0.0388(7) -0.0154(5) -0.0060(6) 0.0052(5)
Cl2 0.0279(6) 0.0452(7) 0.0314(7) -0.0094(5) 0.0010(5) -0.0080(5)
Cl3 0.0516(9) 0.0433(8) 0.0521(9) -0.0011(7) -0.0310(7) 0.0018(6)
Cl4 0.0521(8) 0.0302(6) 0.0492(8) 0.0023(6) -0.0229(7) -0.0160(6)
N1 0.0182(19) 0.030(2) 0.024(2) -0.0093(16) -0.0052(16) -0.0063(16)
N2 0.024(2) 0.036(2) 0.036(3) -0.001(2) -0.0036(19) -0.0037(18)
O1 0.0233(17) 0.0334(19) 0.0282(18) -0.0063(15) -0.0034(14) -0.0091(14)
O2 0.0310(19) 0.054(2) 0.0278(19) -0.0052(17) -0.0119(16) -0.0099(17)
O3 0.0232(17) 0.039(2) 0.040(2) -0.0150(16) -0.0105(16) -0.0084(15)
O4 0.034(2) 0.035(2) 0.0290(19) -0.0050(15) -0.0033(16) 0.0004(16)
O5 0.039(2) 0.060(3) 0.049(3) 0.004(2) -0.0039(19) -0.027(2)
O6 0.041(2) 0.058(3) 0.049(3) 0.006(2) -0.017(2) -0.004(2)
O7 0.049(3) 0.039(2) 0.069(3) 0.012(2) -0.014(2) 0.003(2)
P1 0.0152(5) 0.0257(6) 0.0269(6) -0.0118(5) -0.0055(5) -0.0026(4)
S1 0.0216(6) 0.0377(7) 0.0241(6) -0.0070(5) -0.0084(5) -0.0085(5)
C40 0.039(8) 0.110(8) 0.030(5) 0.022(5) -0.011(5) -0.033(7)
Cl5 0.0525(16) 0.049(4) 0.069(2) -0.0008(10) -0.0073(14) 0.0010(17)
Cl6 0.0379(12) 0.0384(11) 0.094(2) -0.0033(13) -0.0050(12) -0.0064(9)
Cl7 0.082(3) 0.0747(19) 0.096(3) -0.0106(17) -0.041(2) -0.0223(19)
C40' 0.039(8) 0.110(8) 0.030(5) 0.022(5) -0.011(5) -0.033(7)
Cl5' 0.0525(16) 0.049(4) 0.069(2) -0.0008(10) -0.0073(14) 0.0010(17)
Cl6' 0.0379(12) 0.0384(11) 0.094(2) -0.0033(13) -0.0050(12) -0.0064(9)
Cl7' 0.082(3) 0.0747(19) 0.096(3) -0.0106(17) -0.041(2) -0.0223(19)

_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
C1 C2 1.392(6) . ?
C1 C6 1.412(6) . ?
C1 P1 1.795(5) . ?
C2 C3 1.389(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(7) . ?
C4 Cl1 1.740(5) . ?
C5 C6 1.373(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.399(6) . ?
C7 C8 1.401(7) . ?
C7 P1 1.795(5) . ?
C8 C9 1.371(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(7) . ?
C10 Cl2 1.735(5) . ?
C11 C12 1.369(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.381(7) . ?
C13 C14 1.395(7) . ?
C13 P1 1.804(5) . ?
C14 C15 1.382(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(8) . ?
C16 Cl3 1.735(5) . ?
C17 C18 1.373(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O1 1.212(6) . ?
C19 C22 1.428(7) . ?
C19 N1 1.477(6) . ?
C20 C21 1.377(6) . ?
C20 N1 1.432(6) . ?
C20 C29 1.482(6) . ?
C21 C22 1.440(7) . ?
C21 C35 1.466(7) . ?
C22 P1 1.736(4) . ?
C23 C28 1.379(7) . ?
C23 C24 1.388(7) . ?
C23 S1 1.752(5) . ?
C24 C25 1.381(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(8) . ?
C26 C39 1.513(7) . ?
C27 C28 1.384(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.372(7) . ?
C29 C34 1.401(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C30 C31 1.389(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(7) . ?
C31 N2 1.459(7) . ?
C32 C33 1.379(7) . ?
C32 Cl4 1.730(5) . ?
C33 C34 1.388(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.301(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.505(8) . ?
C36 H36 0.9500 . ?
C37 O6 1.189(7) . ?
C37 O7 1.320(7) . ?
C38 O7 1.445(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 S1 1.684(4) . ?
N2 O5 1.224(6) . ?
N2 O4 1.228(6) . ?
O2 S1 1.422(4) . ?
O3 S1 1.432(4) . ?
C40 Cl6 1.735(14) . ?
C40 Cl7 1.742(13) . ?
C40 Cl5 1.747(16) . ?
C40 H40 1.0000 . ?
C40' Cl7' 1.682(14) . ?
C40' Cl5' 1.749(15) . ?
C40' Cl6' 1.756(15) . ?
C40' H40' 1.0000 . ?

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
C2 C1 C6 119.5(4) . . ?
C2 C1 P1 119.6(3) . . ?
C6 C1 P1 120.8(3) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.9(4) . . ?
C5 C4 Cl1 119.1(4) . . ?
C3 C4 Cl1 119.0(4) . . ?
C6 C5 C4 119.5(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 119.9(4) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C12 C7 C8 119.0(4) . . ?
C12 C7 P1 118.5(4) . . ?
C8 C7 P1 122.5(3) . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.3(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 Cl2 119.3(4) . . ?
C9 C10 Cl2 119.2(4) . . ?
C12 C11 C10 119.1(4) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C11 C12 C7 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 119.4(5) . . ?
C18 C13 P1 119.0(4) . . ?
C14 C13 P1 121.2(4) . . ?
C15 C14 C13 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 119.1(5) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 121.1(5) . . ?
C15 C16 Cl3 119.5(4) . . ?
C17 C16 Cl3 119.3(4) . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C13 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
O1 C19 C22 132.3(4) . . ?
O1 C19 N1 123.9(4) . . ?
C22 C19 N1 103.8(4) . . ?
C21 C20 N1 108.6(4) . . ?
C21 C20 C29 126.7(4) . . ?
N1 C20 C29 122.9(4) . . ?
C20 C21 C22 108.3(4) . . ?
C20 C21 C35 125.4(4) . . ?
C22 C21 C35 126.2(4) . . ?
C19 C22 C21 110.3(4) . . ?
C19 C22 P1 117.0(4) . . ?
C21 C22 P1 131.9(4) . . ?
C28 C23 C24 119.7(5) . . ?
C28 C23 S1 119.8(4) . . ?
C24 C23 S1 120.5(4) . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C26 C25 C24 121.2(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 118.8(5) . . ?
C25 C26 C39 121.3(5) . . ?
C27 C26 C39 119.9(5) . . ?
C26 C27 C28 120.8(5) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 119.9(5) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C34 118.6(4) . . ?
C30 C29 C20 121.4(4) . . ?
C34 C29 C20 119.8(4) . . ?
C26 C39 H39A 109.5 . . ?
C26 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C26 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 N2 117.5(4) . . ?
C32 C31 N2 122.0(4) . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 Cl4 118.3(4) . . ?
C31 C32 Cl4 122.8(4) . . ?
C32 C33 C34 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C29 120.9(5) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C36 C35 C21 125.9(5) . . ?
C36 C35 H35 117.1 . . ?
C21 C35 H35 117.1 . . ?
C35 C36 C37 121.1(5) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
O6 C37 O7 123.8(6) . . ?
O6 C37 C36 125.3(5) . . ?
O7 C37 C36 110.9(6) . . ?
O7 C38 H38A 109.5 . . ?
O7 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O7 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C20 N1 C19 109.0(4) . . ?
C20 N1 S1 121.5(3) . . ?
C19 N1 S1 115.4(3) . . ?
O5 N2 O4 124.0(5) . . ?
O5 N2 C31 119.0(4) . . ?
O4 N2 C31 117.0(4) . . ?
C37 O7 C38 114.9(6) . . ?
C22 P1 C7 109.7(2) . . ?
C22 P1 C1 112.3(2) . . ?
C7 P1 C1 109.5(2) . . ?
C22 P1 C13 109.9(2) . . ?
C7 P1 C13 109.0(2) . . ?
C1 P1 C13 106.3(2) . . ?
O2 S1 O3 120.5(2) . . ?
O2 S1 N1 107.6(2) . . ?
O3 S1 N1 105.9(2) . . ?
O2 S1 C23 109.3(2) . . ?
O3 S1 C23 108.6(2) . . ?
N1 S1 C23 103.5(2) . . ?
Cl6 C40 Cl7 109.6(8) . . ?
Cl6 C40 Cl5 112.8(12) . . ?
Cl7 C40 Cl5 110.7(15) . . ?
Cl6 C40 H40 107.8 . . ?
Cl7 C40 H40 107.8 . . ?
Cl5 C40 H40 107.8 . . ?
Cl7' C40' Cl5' 112.8(13) . . ?
Cl7' C40' Cl6' 114.1(9) . . ?
Cl5' C40' Cl6' 111.2(16) . . ?
Cl7' C40' H40' 106.0 . . ?
Cl5' C40' H40' 106.0 . . ?
Cl6' C40' H40' 106.0 . . ?

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
C6 C1 C2 C3 0.3(8) . . . . ?
P1 C1 C2 C3 -176.7(4) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C2 C3 C4 C5 -1.7(8) . . . . ?
C2 C3 C4 Cl1 179.0(4) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
Cl1 C4 C5 C6 -179.1(4) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
C2 C1 C6 C5 -0.4(8) . . . . ?
P1 C1 C6 C5 176.5(4) . . . . ?
C12 C7 C8 C9 1.3(7) . . . . ?
P1 C7 C8 C9 -179.0(4) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C8 C9 C10 C11 -0.7(8) . . . . ?
C8 C9 C10 Cl2 -178.9(4) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
Cl2 C10 C11 C12 177.8(4) . . . . ?
C10 C11 C12 C7 2.0(7) . . . . ?
C8 C7 C12 C11 -2.4(7) . . . . ?
P1 C7 C12 C11 177.8(3) . . . . ?
C18 C13 C14 C15 -1.2(7) . . . . ?
P1 C13 C14 C15 171.6(4) . . . . ?
C13 C14 C15 C16 -0.4(7) . . . . ?
C14 C15 C16 C17 1.4(8) . . . . ?
C14 C15 C16 Cl3 -177.0(4) . . . . ?
C15 C16 C17 C18 -0.9(8) . . . . ?
Cl3 C16 C17 C18 177.5(4) . . . . ?
C16 C17 C18 C13 -0.7(8) . . . . ?
C14 C13 C18 C17 1.7(8) . . . . ?
P1 C13 C18 C17 -171.2(4) . . . . ?
N1 C20 C21 C22 -1.4(5) . . . . ?
C29 C20 C21 C22 -166.7(4) . . . . ?
N1 C20 C21 C35 175.5(4) . . . . ?
C29 C20 C21 C35 10.2(8) . . . . ?
O1 C19 C22 C21 -177.1(5) . . . . ?
N1 C19 C22 C21 1.0(5) . . . . ?
O1 C19 C22 P1 11.8(7) . . . . ?
N1 C19 C22 P1 -170.1(3) . . . . ?
C20 C21 C22 C19 0.3(5) . . . . ?
C35 C21 C22 C19 -176.6(4) . . . . ?
C20 C21 C22 P1 169.5(4) . . . . ?
C35 C21 C22 P1 -7.4(7) . . . . ?
C28 C23 C24 C25 -0.5(7) . . . . ?
S1 C23 C24 C25 177.8(4) . . . . ?
C23 C24 C25 C26 -1.3(8) . . . . ?
C24 C25 C26 C27 2.4(8) . . . . ?
C24 C25 C26 C39 -177.3(5) . . . . ?
C25 C26 C27 C28 -1.8(8) . . . . ?
C39 C26 C27 C28 177.9(5) . . . . ?
C24 C23 C28 C27 1.1(7) . . . . ?
S1 C23 C28 C27 -177.2(4) . . . . ?
C26 C27 C28 C23 0.0(8) . . . . ?
C21 C20 C29 C30 -57.9(7) . . . . ?
N1 C20 C29 C30 138.8(5) . . . . ?
C21 C20 C29 C34 117.2(5) . . . . ?
N1 C20 C29 C34 -46.1(6) . . . . ?
C34 C29 C30 C31 -0.8(7) . . . . ?
C20 C29 C30 C31 174.3(4) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C29 C30 C31 N2 -178.0(4) . . . . ?
C30 C31 C32 C33 -1.0(7) . . . . ?
N2 C31 C32 C33 178.1(4) . . . . ?
C30 C31 C32 Cl4 -176.9(4) . . . . ?
N2 C31 C32 Cl4 2.1(6) . . . . ?
C31 C32 C33 C34 0.6(7) . . . . ?
Cl4 C32 C33 C34 176.8(4) . . . . ?
C32 C33 C34 C29 -0.4(7) . . . . ?
C30 C29 C34 C33 0.5(7) . . . . ?
C20 C29 C34 C33 -174.7(4) . . . . ?
C20 C21 C35 C36 -56.4(7) . . . . ?
C22 C21 C35 C36 120.0(6) . . . . ?
C21 C35 C36 C37 -179.9(4) . . . . ?
C35 C36 C37 O6 -6.1(8) . . . . ?
C35 C36 C37 O7 173.2(5) . . . . ?
C21 C20 N1 C19 2.1(5) . . . . ?
C29 C20 N1 C19 168.0(4) . . . . ?
C21 C20 N1 S1 140.1(3) . . . . ?
C29 C20 N1 S1 -54.0(5) . . . . ?
O1 C19 N1 C20 176.5(4) . . . . ?
C22 C19 N1 C20 -1.8(5) . . . . ?
O1 C19 N1 S1 35.7(6) . . . . ?
C22 C19 N1 S1 -142.6(3) . . . . ?
C30 C31 N2 O5 -141.5(5) . . . . ?
C32 C31 N2 O5 39.5(7) . . . . ?
C30 C31 N2 O4 38.0(6) . . . . ?
C32 C31 N2 O4 -141.1(5) . . . . ?
O6 C37 O7 C38 -0.9(8) . . . . ?
C36 C37 O7 C38 179.7(5) . . . . ?
C19 C22 P1 C7 48.4(4) . . . . ?
C21 C22 P1 C7 -120.3(5) . . . . ?
C19 C22 P1 C1 -73.7(4) . . . . ?
C21 C22 P1 C1 117.6(5) . . . . ?
C19 C22 P1 C13 168.2(3) . . . . ?
C21 C22 P1 C13 -0.5(5) . . . . ?
C12 C7 P1 C22 45.0(4) . . . . ?
C8 C7 P1 C22 -134.7(4) . . . . ?
C12 C7 P1 C1 168.8(3) . . . . ?
C8 C7 P1 C1 -11.0(5) . . . . ?
C12 C7 P1 C13 -75.3(4) . . . . ?
C8 C7 P1 C13 104.9(4) . . . . ?
C2 C1 P1 C22 6.7(5) . . . . ?
C6 C1 P1 C22 -170.2(4) . . . . ?
C2 C1 P1 C7 -115.5(4) . . . . ?
C6 C1 P1 C7 67.6(5) . . . . ?
C2 C1 P1 C13 126.8(4) . . . . ?
C6 C1 P1 C13 -50.1(5) . . . . ?
C18 C13 P1 C22 89.5(4) . . . . ?
C14 C13 P1 C22 -83.3(4) . . . . ?
C18 C13 P1 C7 -150.2(4) . . . . ?
C14 C13 P1 C7 37.0(4) . . . . ?
C18 C13 P1 C1 -32.2(4) . . . . ?
C14 C13 P1 C1 155.0(4) . . . . ?
C20 N1 S1 O2 161.3(3) . . . . ?
C19 N1 S1 O2 -63.2(4) . . . . ?
C20 N1 S1 O3 31.2(4) . . . . ?
C19 N1 S1 O3 166.7(3) . . . . ?
C20 N1 S1 C23 -83.0(4) . . . . ?
C19 N1 S1 C23 52.5(4) . . . . ?
C28 C23 S1 O2 -166.9(4) . . . . ?
C24 C23 S1 O2 14.8(5) . . . . ?
C28 C23 S1 O3 -33.6(4) . . . . ?
C24 C23 S1 O3 148.1(4) . . . . ?
C28 C23 S1 N1 78.6(4) . . . . ?
C24 C23 S1 N1 -99.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.65
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.493
_refine_diff_density_min         -1.450
_refine_diff_density_rms         0.108
_database_code_depnum_ccdc_archive 'CCDC 912012'