# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Wei Wang'
_publ_contact_author_email       WWANG@UNM.EDU

_publ_section_title              
;
Catalytic enantioselective conjugate addition of
fluorobis(phenylsulfonyl)methane to enals: Synthesis of chiral monofluoromethyl
compounds
;
loop_
_publ_author_name
'Wei Wang'
'Hao Li'
'Shilei Zhang'
'Yinan Zhang'

# Attachment 'Compound5.cif'

data_compound5
_database_code_depnum_ccdc_archive 'CCDC 717019'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 F N O8 S2'
_chemical_formula_sum            'C26 H24 F N O8 S2'
_chemical_formula_weight         561.58

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'
F F 0.0171 0.0103 '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                   13.3126(8)
_cell_length_b                   15.0787(8)
_cell_length_c                   14.0844(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.021(3)
_cell_angle_gamma                90.00
_cell_volume                     2582.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    228(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      30.07

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8482
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_process_details   Bruker,SADBS

_exptl_special_details           
;
3872 frames collected, 0.5 degree scans in omega
and phi, 12 s/frame.
;

_diffrn_ambient_temperature      228(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            75048
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         32.14
_reflns_number_total             17970
_reflns_number_gt                13818
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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.
all non-H anisotropic, disorder on O3 and C40 [two positions each major
occupancy O3=55.8%,C40=64%].occupancies fixed, C39-C40/C40A distances
fixed at 1.47A, all H's included in fixed positions and fixed Uiso.
;

_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^)+(0.0839P)^2^+0.0000P] 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    noref
_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   -0.03(4)
_refine_ls_number_reflns         17970
_refine_ls_number_parameters     695
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1318
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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 1.03294(4) 0.62381(17) 0.42553(3) 0.03221(9) Uani 1 1 d . . .
S2 S 1.14285(4) 0.44231(17) 0.45518(4) 0.03909(11) Uani 1 1 d . . .
F1 F 1.13445(10) 0.55747(19) 0.31521(10) 0.0415(3) Uani 1 1 d . . .
N1 N 0.98544(16) 0.2167(2) 0.00271(16) 0.0497(5) Uani 1 1 d . . .
O1 O 1.02168(18) 0.2367(2) -0.06167(17) 0.0689(5) Uani 1 1 d . . .
O2 O 0.95365(18) 0.1432(2) 0.01193(16) 0.0689(6) Uani 1 1 d . . .
O3 O 0.5912(9) 0.5223(8) -0.0732(9) 0.083(3) Uani 0.56 1 d P A 1
O3A O 0.6128(10) 0.4949(8) -0.0757(12) 0.064(3) Uani 0.44 1 d P A 2
O4 O 0.66718(14) 0.5897(2) -0.16681(12) 0.0547(4) Uani 1 1 d . A .
O5 O 1.04129(13) 0.6980(2) 0.36565(11) 0.0454(4) Uani 1 1 d . . .
O6 O 0.93020(12) 0.6041(2) 0.43172(12) 0.0423(3) Uani 1 1 d . . .
O7 O 1.07251(16) 0.4195(2) 0.50563(13) 0.0544(4) Uani 1 1 d . . .
O8 O 1.24725(14) 0.4828(2) 0.51202(14) 0.0563(4) Uani 1 1 d . . .
C1 C 1.06317(15) 0.5254(2) 0.35649(14) 0.0322(3) Uani 1 1 d . . .
C2 C 0.95444(15) 0.4945(2) 0.26966(14) 0.0327(4) Uani 1 1 d . . .
H2 H 0.9067 0.4723 0.3030 0.039 Uiso 1 1 calc R . .
C3 C 0.96767(15) 0.4200(2) 0.20250(14) 0.0319(4) Uani 1 1 d . . .
C4 C 0.92106(17) 0.3378(2) 0.20213(16) 0.0387(4) Uani 1 1 d . . .
H4 H 0.8857 0.3272 0.2468 0.046 Uiso 1 1 calc R . .
C5 C 0.92611(18) 0.2707(2) 0.13635(17) 0.0424(4) Uani 1 1 d . . .
H5 H 0.8945 0.2149 0.1361 0.051 Uiso 1 1 calc R . .
C6 C 0.97777(16) 0.2876(2) 0.07226(15) 0.0363(4) Uani 1 1 d . . .
C7 C 1.02514(16) 0.3684(2) 0.07047(15) 0.0395(4) Uani 1 1 d . . .
H7 H 1.0609 0.3779 0.0260 0.047 Uiso 1 1 calc R . .
C8 C 1.01927(17) 0.4350(2) 0.13502(15) 0.0391(4) Uani 1 1 d . . .
H8 H 1.0501 0.4909 0.1337 0.047 Uiso 1 1 calc R . .
C9 C 0.89388(16) 0.5726(2) 0.19790(15) 0.0396(4) Uani 1 1 d . . .
H9A H 0.8708 0.6147 0.2381 0.048 Uiso 1 1 calc R . .
H9B H 0.9457 0.6033 0.1759 0.048 Uiso 1 1 calc R . .
C10 C 0.79575(17) 0.5464(2) 0.10372(15) 0.0394(4) Uani 1 1 d . . .
H10A H 0.7433 0.5096 0.1127 0.047 Uiso 1 1 calc R . .
C11 C 0.77782(17) 0.5713(2) 0.00930(15) 0.0407(4) Uani 1 1 d . A .
H11A H 0.8332 0.6019 -0.0024 0.049 Uiso 1 1 calc R . .
C12 C 0.67287(18) 0.5524(2) -0.07927(17) 0.0443(5) Uani 1 1 d . . .
C13 C 0.5615(2) 0.5830(3) -0.25624(19) 0.0578(7) Uani 1 1 d . . .
H13A H 0.5559 0.6310 -0.3051 0.069 Uiso 1 1 calc R A .
H13B H 0.5022 0.5910 -0.2327 0.069 Uiso 1 1 calc R . .
C14 C 0.5464(3) 0.4979(3) -0.3105(2) 0.0700(8) Uani 1 1 d . A .
H14A H 0.6094 0.4863 -0.3268 0.105 Uiso 1 1 calc R . .
H14B H 0.4802 0.5001 -0.3743 0.105 Uiso 1 1 calc R . .
H14C H 0.5398 0.4510 -0.2663 0.105 Uiso 1 1 calc R . .
C15 C 1.13410(16) 0.6347(2) 0.55233(14) 0.0344(4) Uani 1 1 d . . .
C16 C 1.11862(19) 0.5942(2) 0.63395(16) 0.0412(4) Uani 1 1 d . . .
H16 H 1.0555 0.5599 0.6217 0.049 Uiso 1 1 calc R . .
C17 C 1.1991(2) 0.6056(2) 0.73471(17) 0.0516(6) Uani 1 1 d . . .
H17 H 1.1911 0.5786 0.7914 0.062 Uiso 1 1 calc R . .
C18 C 1.2899(2) 0.6567(2) 0.75008(19) 0.0554(6) Uani 1 1 d . . .
H18 H 1.3437 0.6642 0.8180 0.066 Uiso 1 1 calc R . .
C19 C 1.3044(2) 0.6969(2) 0.67004(18) 0.0523(6) Uani 1 1 d . . .
H19 H 1.3673 0.7317 0.6834 0.063 Uiso 1 1 calc R . .
C20 C 1.22578(17) 0.6867(2) 0.56776(17) 0.0416(4) Uani 1 1 d . . .
H20 H 1.2347 0.7141 0.5117 0.050 Uiso 1 1 calc R . .
C21 C 1.16703(16) 0.3474(2) 0.39425(16) 0.0376(4) Uani 1 1 d . . .
C22 C 1.22603(18) 0.3527(2) 0.33322(19) 0.0456(5) Uani 1 1 d . . .
H22 H 1.2495 0.4079 0.3188 0.055 Uiso 1 1 calc R . .
C23 C 1.2502(2) 0.2746(3) 0.2934(2) 0.0545(6) Uani 1 1 d . . .
H23 H 1.2881 0.2764 0.2498 0.065 Uiso 1 1 calc R . .
C24 C 1.2173(2) 0.1944(2) 0.3194(2) 0.0600(7) Uani 1 1 d . . .
H24 H 1.2339 0.1416 0.2935 0.072 Uiso 1 1 calc R . .
C25 C 1.1615(3) 0.1903(2) 0.3817(2) 0.0585(6) Uani 1 1 d . . .
H25 H 1.1418 0.1349 0.3995 0.070 Uiso 1 1 calc R . .
C26 C 1.1337(2) 0.2669(2) 0.4190(2) 0.0500(5) Uani 1 1 d . . .
H26 H 1.0931 0.2645 0.4601 0.060 Uiso 1 1 calc R . .
S3 S 0.31989(4) 0.51256(17) 0.08409(4) 0.03785(11) Uani 1 1 d . . .
S4 S 0.46974(5) 0.35788(17) 0.08529(4) 0.04156(12) Uani 1 1 d . . .
F2 F 0.51939(10) 0.52878(19) 0.09741(9) 0.0410(3) Uani 1 1 d . . .
N2 N 0.50758(18) 0.7730(2) 0.49563(16) 0.0479(4) Uani 1 1 d . . .
O9 O 0.5382(2) 0.8450(2) 0.47477(16) 0.0717(6) Uani 1 1 d . . .
O10 O 0.47931(17) 0.7625(2) 0.56655(14) 0.0613(5) Uani 1 1 d . . .
O11 O 0.76361(16) 0.3624(2) 0.61758(14) 0.0636(5) Uani 1 1 d . . .
O12 O 0.90672(17) 0.4543(2) 0.65472(13) 0.0623(5) Uani 1 1 d . F .
O13 O 0.28440(16) 0.5136(2) -0.02680(12) 0.0651(5) Uani 1 1 d . . .
O14 O 0.26750(14) 0.4573(2) 0.13259(18) 0.0602(5) Uani 1 1 d . . .
O15 O 0.44152(17) 0.2994(2) 0.15065(13) 0.0579(5) Uani 1 1 d . . .
O16 O 0.57658(14) 0.3534(2) 0.08336(13) 0.0564(4) Uani 1 1 d . . .
C27 C 0.46497(15) 0.4741(2) 0.13750(15) 0.0333(4) Uani 1 1 d . . .
C28 C 0.52110(15) 0.4681(2) 0.25739(14) 0.0334(4) Uani 1 1 d . . .
H28 H 0.4845 0.4198 0.2789 0.040 Uiso 1 1 calc R . .
C29 C 0.51344(15) 0.5510(2) 0.31460(14) 0.0331(4) Uani 1 1 d . . .
C30 C 0.55798(18) 0.6316(2) 0.30257(16) 0.0393(4) Uani 1 1 d . . .
H30 H 0.5904 0.6363 0.2546 0.047 Uiso 1 1 calc R . .
C31 C 0.55504(18) 0.7052(2) 0.36052(16) 0.0414(4) Uani 1 1 d . . .
H31 H 0.5837 0.7599 0.3514 0.050 Uiso 1 1 calc R . .
C32 C 0.50897(17) 0.6961(2) 0.43207(14) 0.0369(4) Uani 1 1 d . . .
C33 C 0.46491(17) 0.6174(2) 0.44678(15) 0.0387(4) Uani 1 1 d . . .
H33 H 0.4336 0.6131 0.4956 0.046 Uiso 1 1 calc R . .
C34 C 0.46783(17) 0.5444(2) 0.38793(14) 0.0367(4) Uani 1 1 d . . .
H34 H 0.4388 0.4900 0.3974 0.044 Uiso 1 1 calc R . .
C35 C 0.64576(16) 0.4431(2) 0.29651(15) 0.0402(4) Uani 1 1 d . . .
H35A H 0.6545 0.3929 0.2562 0.048 Uiso 1 1 calc R . .
H35B H 0.6873 0.4935 0.2872 0.048 Uiso 1 1 calc R . .
C36 C 0.68874(17) 0.4186(2) 0.40951(16) 0.0400(4) Uani 1 1 d . . .
H36 H 0.6455 0.3799 0.4296 0.048 Uiso 1 1 calc R . .
C37 C 0.78127(18) 0.4463(2) 0.48263(15) 0.0417(4) Uani 1 1 d . . .
H37 H 0.8266 0.4859 0.4665 0.050 Uiso 1 1 calc R . .
C38 C 0.81362(18) 0.4150(2) 0.59021(17) 0.0425(5) Uani 1 1 d . . .
C39 C 0.9451 0.4294 0.7650 0.0832(11) Uani 1 1 d . . .
H39A H 1.0240 0.4278 0.7964 0.100 Uiso 0.64 1 d P B 1
H39B H 0.9185 0.3712 0.7704 0.100 Uiso 0.64 1 d P C 1
H39C H 0.9787 0.3718 0.7760 0.100 Uiso 0.36 1 d P D 2
H39D H 0.8839 0.4270 0.7844 0.100 Uiso 0.36 1 d P E 2
C40 C 0.9053 0.4935 0.8202 0.096(2) Uani 0.64 1 d P F 1
H40A H 0.9308 0.4767 0.8919 0.144 Uiso 0.64 1 d P G 1
H40B H 0.9327 0.5515 0.8154 0.144 Uiso 0.64 1 d P H 1
H40C H 0.8264 0.4944 0.7893 0.144 Uiso 0.64 1 d P I 1
C40A C 1.0252 0.4952 0.8292 0.087(3) Uani 0.36 1 d P F 2
H40D H 1.0504 0.4792 0.9011 0.130 Uiso 0.36 1 d P J 2
H40E H 1.0866 0.4970 0.8099 0.130 Uiso 0.36 1 d P K 2
H40F H 0.9910 0.5526 0.8184 0.130 Uiso 0.36 1 d P L 2
C41 C 0.31619(15) 0.6237(2) 0.12054(14) 0.0318(3) Uani 1 1 d . . .
C42 C 0.34561(19) 0.6908(2) 0.06906(18) 0.0438(5) Uani 1 1 d . . .
H42 H 0.3751 0.6774 0.0204 0.053 Uiso 1 1 calc R . .
C43 C 0.3305(2) 0.7771(2) 0.0911(2) 0.0549(6) Uani 1 1 d . . .
H43 H 0.3500 0.8235 0.0573 0.066 Uiso 1 1 calc R . .
C44 C 0.2871(2) 0.7963(2) 0.1623(2) 0.0584(7) Uani 1 1 d . . .
H44 H 0.2774 0.8558 0.1767 0.070 Uiso 1 1 calc R . .
C45 C 0.25786(19) 0.7294(2) 0.21267(19) 0.0506(6) Uani 1 1 d . . .
H45 H 0.2282 0.7434 0.2610 0.061 Uiso 1 1 calc R . .
C46 C 0.27205(16) 0.6420(2) 0.19233(16) 0.0384(4) Uani 1 1 d . . .
H46 H 0.2523 0.5958 0.2262 0.046 Uiso 1 1 calc R . .
C47 C 0.37062(17) 0.3476(2) -0.04271(15) 0.0376(4) Uani 1 1 d . . .
C48 C 0.2734(2) 0.3037(2) -0.06130(19) 0.0457(5) Uani 1 1 d . . .
H48 H 0.2594 0.2801 -0.0061 0.055 Uiso 1 1 calc R . .
C49 C 0.1965(2) 0.2951(2) -0.1638(2) 0.0537(6) Uani 1 1 d . . .
H49 H 0.1300 0.2649 -0.1785 0.064 Uiso 1 1 calc R . .
C50 C 0.2184(2) 0.3312(2) -0.2436(2) 0.0552(6) Uani 1 1 d . . .
H50 H 0.1658 0.3261 -0.3125 0.066 Uiso 1 1 calc R . .
C51 C 0.3156(2) 0.3745(2) -0.22389(17) 0.0494(5) Uani 1 1 d . . .
H51 H 0.3289 0.3985 -0.2793 0.059 Uiso 1 1 calc R . .
C52 C 0.39433(18) 0.3832(2) -0.12289(16) 0.0421(4) Uani 1 1 d . . .
H52 H 0.4615 0.4121 -0.1089 0.050 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 0.0357(2) 0.03241(18) 0.0260(2) -0.00116(15) 0.01001(17) 0.00039(16)
S2 0.0455(3) 0.0383(2) 0.0281(2) 0.00065(17) 0.00948(19) 0.00653(18)
F1 0.0405(6) 0.0503(6) 0.0386(6) -0.0011(5) 0.0213(5) -0.0100(5)
N1 0.0448(10) 0.0527(11) 0.0388(10) -0.0109(8) 0.0039(8) 0.0115(8)
O1 0.0777(13) 0.0823(13) 0.0590(12) -0.0209(10) 0.0403(11) 0.0060(11)
O2 0.0873(14) 0.0477(9) 0.0585(12) -0.0156(8) 0.0160(10) 0.0051(9)
O3 0.037(3) 0.175(10) 0.034(2) 0.008(5) 0.011(2) -0.031(5)
O3A 0.043(5) 0.087(5) 0.052(4) 0.006(3) 0.008(3) -0.030(4)
O4 0.0507(9) 0.0669(10) 0.0330(8) 0.0124(7) 0.0032(7) -0.0136(8)
O5 0.0554(9) 0.0381(7) 0.0333(7) 0.0043(6) 0.0084(7) -0.0020(6)
O6 0.0378(7) 0.0547(8) 0.0360(7) -0.0081(6) 0.0167(6) -0.0008(6)
O7 0.0798(12) 0.0520(9) 0.0444(9) 0.0107(7) 0.0387(9) 0.0132(8)
O8 0.0463(9) 0.0526(9) 0.0469(9) -0.0122(7) -0.0046(7) 0.0091(7)
C1 0.0364(9) 0.0351(8) 0.0245(8) 0.0005(6) 0.0118(7) 0.0006(7)
C2 0.0347(8) 0.0357(8) 0.0250(8) -0.0019(6) 0.0093(7) -0.0015(6)
C3 0.0336(8) 0.0372(8) 0.0216(8) -0.0001(6) 0.0078(7) -0.0010(6)
C4 0.0440(10) 0.0425(9) 0.0310(9) -0.0010(8) 0.0166(8) -0.0081(8)
C5 0.0463(11) 0.0385(9) 0.0388(11) -0.0042(8) 0.0135(9) -0.0064(8)
C6 0.0340(9) 0.0413(9) 0.0247(8) -0.0042(7) 0.0031(7) 0.0045(7)
C7 0.0377(9) 0.0531(11) 0.0284(9) 0.0011(8) 0.0142(8) 0.0016(8)
C8 0.0417(10) 0.0444(10) 0.0317(9) 0.0001(8) 0.0154(8) -0.0059(8)
C9 0.0404(10) 0.0421(9) 0.0270(9) -0.0021(7) 0.0040(8) 0.0026(8)
C10 0.0370(10) 0.0470(10) 0.0295(9) 0.0012(8) 0.0087(8) 0.0012(8)
C11 0.0382(9) 0.0481(10) 0.0291(9) 0.0021(8) 0.0068(8) -0.0065(8)
C12 0.0408(10) 0.0555(12) 0.0311(10) 0.0013(9) 0.0090(8) -0.0057(9)
C13 0.0520(13) 0.0566(13) 0.0401(12) 0.0116(10) -0.0067(10) 0.0002(10)
C14 0.083(2) 0.0656(16) 0.0411(13) -0.0010(12) 0.0041(13) 0.0023(14)
C15 0.0422(9) 0.0336(8) 0.0262(8) -0.0031(7) 0.0126(7) 0.0012(7)
C16 0.0531(12) 0.0431(9) 0.0299(9) -0.0012(8) 0.0194(9) 0.0021(9)
C17 0.0655(15) 0.0595(13) 0.0275(10) -0.0005(9) 0.0166(10) 0.0087(11)
C18 0.0551(13) 0.0630(14) 0.0333(11) -0.0072(10) 0.0029(10) 0.0043(11)
C19 0.0494(13) 0.0529(12) 0.0392(11) -0.0107(10) 0.0024(10) -0.0053(10)
C20 0.0440(11) 0.0416(10) 0.0343(10) -0.0032(8) 0.0109(8) -0.0042(8)
C21 0.0388(9) 0.0378(9) 0.0304(9) -0.0015(7) 0.0082(8) 0.0059(7)
C22 0.0406(10) 0.0477(11) 0.0472(12) 0.0046(9) 0.0165(9) 0.0053(9)
C23 0.0510(13) 0.0693(15) 0.0449(13) -0.0012(12) 0.0211(10) 0.0171(12)
C24 0.0664(16) 0.0473(12) 0.0624(16) -0.0129(11) 0.0223(13) 0.0148(11)
C25 0.0734(17) 0.0372(10) 0.0650(16) 0.0016(10) 0.0284(14) 0.0056(10)
C26 0.0620(14) 0.0410(10) 0.0484(13) 0.0050(9) 0.0240(11) 0.0044(10)
S3 0.0330(2) 0.0410(2) 0.0334(2) -0.00644(18) 0.00718(17) 0.00126(17)
S4 0.0513(3) 0.0416(2) 0.0273(2) -0.00132(18) 0.0113(2) 0.0090(2)
F2 0.0458(6) 0.0480(6) 0.0339(6) 0.0054(5) 0.0211(5) -0.0013(5)
N2 0.0522(10) 0.0435(9) 0.0346(9) -0.0025(7) 0.0040(8) 0.0086(8)
O9 0.1051(16) 0.0414(9) 0.0590(12) -0.0075(8) 0.0238(11) -0.0021(10)
O10 0.0819(13) 0.0624(11) 0.0399(9) -0.0064(8) 0.0249(9) 0.0189(9)
O11 0.0643(11) 0.0717(11) 0.0465(10) 0.0237(9) 0.0139(8) -0.0145(9)
O12 0.0750(12) 0.0606(10) 0.0334(8) 0.0043(7) 0.0036(8) -0.0164(9)
O13 0.0710(11) 0.0706(11) 0.0289(7) -0.0148(8) -0.0050(7) 0.0275(10)
O14 0.0440(8) 0.0428(8) 0.0967(15) -0.0007(9) 0.0314(9) -0.0077(7)
O15 0.0942(14) 0.0392(7) 0.0365(8) 0.0057(6) 0.0228(9) 0.0035(8)
O16 0.0498(9) 0.0742(11) 0.0377(8) -0.0104(8) 0.0103(7) 0.0196(8)
C27 0.0352(9) 0.0393(8) 0.0259(8) 0.0003(7) 0.0130(7) 0.0009(7)
C28 0.0370(9) 0.0392(8) 0.0229(8) 0.0015(7) 0.0109(7) -0.0021(7)
C29 0.0348(9) 0.0407(8) 0.0219(8) 0.0007(7) 0.0096(7) -0.0026(7)
C30 0.0441(10) 0.0443(10) 0.0304(9) -0.0002(8) 0.0160(8) -0.0088(8)
C31 0.0453(11) 0.0397(9) 0.0339(10) 0.0001(8) 0.0106(9) -0.0076(8)
C32 0.0407(10) 0.0416(9) 0.0210(8) -0.0005(7) 0.0051(7) 0.0047(8)
C33 0.0466(11) 0.0472(10) 0.0233(8) 0.0028(8) 0.0153(8) 0.0028(8)
C34 0.0445(10) 0.0413(9) 0.0243(8) 0.0039(7) 0.0140(8) -0.0035(7)
C35 0.0367(9) 0.0499(10) 0.0311(9) 0.0030(8) 0.0111(8) 0.0030(8)
C36 0.0410(10) 0.0409(9) 0.0353(10) 0.0072(8) 0.0128(8) -0.0010(8)
C37 0.0439(10) 0.0484(10) 0.0296(9) 0.0031(8) 0.0115(8) -0.0046(8)
C38 0.0461(11) 0.0433(10) 0.0340(10) 0.0064(8) 0.0123(9) -0.0009(8)
C39 0.111(3) 0.0718(19) 0.0341(13) 0.0133(12) -0.0039(15) -0.0138(17)
C40 0.157(6) 0.077(3) 0.041(2) 0.009(2) 0.027(3) 0.017(4)
C40A 0.113(8) 0.085(6) 0.042(4) 0.022(4) 0.011(4) -0.033(5)
C41 0.0324(8) 0.0367(8) 0.0259(8) -0.0004(7) 0.0115(7) 0.0023(7)
C42 0.0420(11) 0.0536(11) 0.0386(11) 0.0088(9) 0.0194(9) 0.0020(9)
C43 0.0515(13) 0.0446(11) 0.0610(15) 0.0098(11) 0.0151(11) -0.0036(10)
C44 0.0466(13) 0.0459(11) 0.0724(18) -0.0136(11) 0.0137(12) 0.0043(9)
C45 0.0409(11) 0.0660(14) 0.0424(12) -0.0167(11) 0.0143(9) 0.0054(10)
C46 0.0322(9) 0.0533(11) 0.0303(9) -0.0013(8) 0.0132(7) -0.0002(8)
C47 0.0455(10) 0.0363(9) 0.0296(9) -0.0033(7) 0.0140(8) 0.0016(8)
C48 0.0596(13) 0.0353(9) 0.0443(12) -0.0050(8) 0.0233(10) -0.0097(9)
C49 0.0561(14) 0.0433(11) 0.0530(14) -0.0087(10) 0.0133(11) -0.0135(10)
C50 0.0567(14) 0.0571(13) 0.0385(12) -0.0102(10) 0.0056(10) -0.0029(11)
C51 0.0574(13) 0.0568(12) 0.0314(10) -0.0017(9) 0.0154(10) 0.0034(10)
C52 0.0445(11) 0.0490(10) 0.0325(10) -0.0031(8) 0.0154(9) -0.0022(8)

_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 O5 1.4322(15) . ?
S1 O6 1.4364(15) . ?
S1 C15 1.7526(19) . ?
S1 C1 1.9047(19) . ?
S2 O8 1.4279(17) . ?
S2 O7 1.4288(18) . ?
S2 C21 1.764(2) . ?
S2 C1 1.8511(18) . ?
F1 C1 1.386(2) . ?
N1 O2 1.212(3) . ?
N1 O1 1.225(3) . ?
N1 C6 1.481(3) . ?
O3 C12 1.213(11) . ?
O3A C12 1.195(13) . ?
O4 C12 1.329(3) . ?
O4 C13 1.461(3) . ?
C1 C2 1.538(3) . ?
C2 C3 1.525(3) . ?
C2 C9 1.547(3) . ?
C2 H2 0.9900 . ?
C3 C4 1.385(3) . ?
C3 C8 1.399(3) . ?
C4 C5 1.392(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.363(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.377(3) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9400 . ?
C8 H8 0.9400 . ?
C9 C10 1.487(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.307(3) . ?
C10 H10A 0.9400 . ?
C11 C12 1.473(3) . ?
C11 H11A 0.9400 . ?
C13 C14 1.465(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.389(3) . ?
C15 C20 1.392(3) . ?
C16 C17 1.398(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.375(4) . ?
C17 H17 0.9400 . ?
C18 C19 1.361(4) . ?
C18 H18 0.9400 . ?
C19 C20 1.402(3) . ?
C19 H19 0.9400 . ?
C20 H20 0.9400 . ?
C21 C22 1.383(3) . ?
C21 C26 1.384(3) . ?
C22 C23 1.397(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.385(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.363(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
S3 O14 1.4270(19) . ?
S3 O13 1.4360(17) . ?
S3 C41 1.760(2) . ?
S3 C27 1.8573(19) . ?
S4 O15 1.4310(18) . ?
S4 O16 1.4350(19) . ?
S4 C47 1.755(2) . ?
S4 C27 1.912(2) . ?
F2 C27 1.362(2) . ?
N2 O10 1.213(3) . ?
N2 O9 1.237(3) . ?
N2 C32 1.469(3) . ?
O11 C38 1.196(3) . ?
O12 C38 1.340(3) . ?
O12 C39 1.4729(18) . ?
C27 C28 1.546(3) . ?
C28 C29 1.513(3) . ?
C28 C35 1.567(3) . ?
C28 H28 0.9900 . ?
C29 C30 1.393(3) . ?
C29 C34 1.398(3) . ?
C30 C31 1.387(3) . ?
C30 H30 0.9400 . ?
C31 C32 1.383(3) . ?
C31 H31 0.9400 . ?
C32 C33 1.377(3) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 C36 1.502(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 C37 1.312(3) . ?
C36 H36 0.9400 . ?
C37 C38 1.474(3) . ?
C37 H37 0.9400 . ?
C39 C40 1.4679 . ?
C39 C40A 1.4681 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 H39D 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41 C46 1.388(3) . ?
C41 C42 1.390(3) . ?
C42 C43 1.371(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.376(4) . ?
C43 H43 0.9400 . ?
C44 C45 1.378(4) . ?
C44 H44 0.9400 . ?
C45 C46 1.379(3) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
C47 C48 1.381(3) . ?
C47 C52 1.398(3) . ?
C48 C49 1.394(3) . ?
C48 H48 0.9400 . ?
C49 C50 1.383(4) . ?
C49 H49 0.9400 . ?
C50 C51 1.373(4) . ?
C50 H50 0.9400 . ?
C51 C52 1.388(3) . ?
C51 H51 0.9400 . ?
C52 H52 0.9400 . ?

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
O5 S1 O6 120.07(10) . . ?
O5 S1 C15 108.40(9) . . ?
O6 S1 C15 108.25(9) . . ?
O5 S1 C1 102.98(9) . . ?
O6 S1 C1 105.92(9) . . ?
C15 S1 C1 111.01(8) . . ?
O8 S2 O7 120.61(12) . . ?
O8 S2 C21 106.91(10) . . ?
O7 S2 C21 109.46(11) . . ?
O8 S2 C1 105.14(10) . . ?
O7 S2 C1 104.17(10) . . ?
C21 S2 C1 110.25(9) . . ?
O2 N1 O1 124.3(2) . . ?
O2 N1 C6 117.9(2) . . ?
O1 N1 C6 117.8(2) . . ?
C12 O4 C13 116.24(19) . . ?
F1 C1 C2 110.81(15) . . ?
F1 C1 S2 105.67(12) . . ?
C2 C1 S2 117.28(13) . . ?
F1 C1 S1 105.39(12) . . ?
C2 C1 S1 108.40(12) . . ?
S2 C1 S1 108.64(9) . . ?
C3 C2 C1 114.04(15) . . ?
C3 C2 C9 108.45(15) . . ?
C1 C2 C9 111.16(15) . . ?
C3 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C9 C2 H2 107.6 . . ?
C4 C3 C8 119.04(18) . . ?
C4 C3 C2 119.83(17) . . ?
C8 C3 C2 120.96(17) . . ?
C3 C4 C5 120.66(19) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.65(19) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C7 122.38(19) . . ?
C5 C6 N1 119.5(2) . . ?
C7 C6 N1 118.1(2) . . ?
C6 C7 C8 118.93(19) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C3 120.32(19) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C10 C9 C2 114.59(17) . . ?
C10 C9 H9A 108.6 . . ?
C2 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C2 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 124.2(2) . . ?
C11 C10 H10A 117.9 . . ?
C9 C10 H10A 117.9 . . ?
C10 C11 C12 121.6(2) . . ?
C10 C11 H11A 119.2 . . ?
C12 C11 H11A 119.2 . . ?
O3A C12 O4 124.0(8) . . ?
O3 C12 O4 120.6(5) . . ?
O3A C12 C11 121.7(7) . . ?
O3 C12 C11 125.5(6) . . ?
O4 C12 C11 112.36(19) . . ?
O4 C13 C14 112.9(2) . . ?
O4 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
O4 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 122.33(18) . . ?
C16 C15 S1 119.41(16) . . ?
C20 C15 S1 118.22(15) . . ?
C15 C16 C17 118.4(2) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C18 C17 C16 119.4(2) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 122.1(2) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C18 C19 C20 120.3(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 117.5(2) . . ?
C15 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C22 C21 C26 121.9(2) . . ?
C22 C21 S2 121.20(16) . . ?
C26 C21 S2 116.63(17) . . ?
C21 C22 C23 118.9(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 118.7(2) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 118.4(2) . . ?
C25 C26 H26 120.8 . . ?
C21 C26 H26 120.8 . . ?
O14 S3 O13 121.23(13) . . ?
O14 S3 C41 109.88(10) . . ?
O13 S3 C41 105.71(10) . . ?
O14 S3 C27 104.72(10) . . ?
O13 S3 C27 105.75(10) . . ?
C41 S3 C27 109.10(9) . . ?
O15 S4 O16 120.33(12) . . ?
O15 S4 C47 108.77(11) . . ?
O16 S4 C47 108.24(10) . . ?
O15 S4 C27 105.01(9) . . ?
O16 S4 C27 103.81(10) . . ?
C47 S4 C27 110.35(9) . . ?
O10 N2 O9 123.5(2) . . ?
O10 N2 C32 119.0(2) . . ?
O9 N2 C32 117.5(2) . . ?
C38 O12 C39 115.51(17) . . ?
F2 C27 C28 112.70(15) . . ?
F2 C27 S3 106.50(12) . . ?
C28 C27 S3 114.91(13) . . ?
F2 C27 S4 106.78(12) . . ?
C28 C27 S4 106.83(12) . . ?
S3 C27 S4 108.80(10) . . ?
C29 C28 C27 115.21(15) . . ?
C29 C28 C35 107.65(15) . . ?
C27 C28 C35 111.71(16) . . ?
C29 C28 H28 107.3 . . ?
C27 C28 H28 107.3 . . ?
C35 C28 H28 107.3 . . ?
C30 C29 C34 119.07(18) . . ?
C30 C29 C28 122.15(17) . . ?
C34 C29 C28 118.59(17) . . ?
C31 C30 C29 120.73(19) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 118.49(19) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C33 C32 C31 122.48(18) . . ?
C33 C32 N2 118.48(19) . . ?
C31 C32 N2 119.04(19) . . ?
C32 C33 C34 118.45(18) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C33 C34 C29 120.77(19) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C36 C35 C28 108.90(17) . . ?
C36 C35 H35A 109.9 . . ?
C28 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C28 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C35 125.8(2) . . ?
C37 C36 H36 117.1 . . ?
C35 C36 H36 117.1 . . ?
C36 C37 C38 119.5(2) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
O11 C38 O12 123.9(2) . . ?
O11 C38 C37 125.1(2) . . ?
O12 C38 C37 110.99(19) . . ?
C40 C39 O12 110.20(12) . . ?
C40A C39 O12 109.26(11) . . ?
C40 C39 H39A 109.621(3) . . ?
O12 C39 H39A 109.63(8) . . ?
C40 C39 H39B 109.629(4) . . ?
O12 C39 H39B 109.60(11) . . ?
H39A C39 H39B 108.136(2) . . ?
C40A C39 H39C 109.830(5) . . ?
O12 C39 H39C 109.81(12) . . ?
C40A C39 H39D 109.827(3) . . ?
O12 C39 H39D 109.83(9) . . ?
H39C C39 H39D 108.267(2) . . ?
C39 C40 H40A 109.475(3) . . ?
C39 C40 H40B 109.482(3) . . ?
H40A C40 H40B 109.462(1) . . ?
C39 C40 H40C 109.479(3) . . ?
H40A C40 H40C 109.466(3) . . ?
H40B C40 H40C 109.464(2) . . ?
C39 C40A H40D 109.465(3) . . ?
C39 C40A H40E 109.469(4) . . ?
H40D C40A H40E 109.475(3) . . ?
C39 C40A H40F 109.465(5) . . ?
H40D C40A H40F 109.471(2) . . ?
H40E C40A H40F 109.482(2) . . ?
C46 C41 C42 121.90(19) . . ?
C46 C41 S3 118.13(15) . . ?
C42 C41 S3 119.58(15) . . ?
C43 C42 C41 118.3(2) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C44 120.5(2) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C45 120.8(2) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 120.1(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 118.4(2) . . ?
C45 C46 H46 120.8 . . ?
C41 C46 H46 120.8 . . ?
C48 C47 C52 122.25(19) . . ?
C48 C47 S4 119.49(17) . . ?
C52 C47 S4 118.25(16) . . ?
C47 C48 C49 118.5(2) . . ?
C47 C48 H48 120.7 . . ?
C49 C48 H48 120.7 . . ?
C50 C49 C48 119.7(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 121.1(2) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 120.6(2) . . ?
C50 C51 H51 119.7 . . ?
C52 C51 H51 119.7 . . ?
C51 C52 C47 117.8(2) . . ?
C51 C52 H52 121.1 . . ?
C47 C52 H52 121.1 . . ?

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
O8 S2 C1 F1 44.70(14) . . . . ?
O7 S2 C1 F1 172.46(12) . . . . ?
C21 S2 C1 F1 -70.19(14) . . . . ?
O8 S2 C1 C2 168.75(15) . . . . ?
O7 S2 C1 C2 -63.49(16) . . . . ?
C21 S2 C1 C2 53.86(17) . . . . ?
O8 S2 C1 S1 -67.98(12) . . . . ?
O7 S2 C1 S1 59.78(12) . . . . ?
C21 S2 C1 S1 177.13(9) . . . . ?
O5 S1 C1 F1 30.50(13) . . . . ?
O6 S1 C1 F1 157.40(12) . . . . ?
C15 S1 C1 F1 -85.31(13) . . . . ?
O5 S1 C1 C2 -88.18(14) . . . . ?
O6 S1 C1 C2 38.72(15) . . . . ?
C15 S1 C1 C2 156.01(13) . . . . ?
O5 S1 C1 S2 143.36(10) . . . . ?
O6 S1 C1 S2 -89.73(11) . . . . ?
C15 S1 C1 S2 27.55(12) . . . . ?
F1 C1 C2 C3 60.6(2) . . . . ?
S2 C1 C2 C3 -60.84(19) . . . . ?
S1 C1 C2 C3 175.77(12) . . . . ?
F1 C1 C2 C9 -62.4(2) . . . . ?
S2 C1 C2 C9 176.18(14) . . . . ?
S1 C1 C2 C9 52.79(18) . . . . ?
C1 C2 C3 C4 115.91(19) . . . . ?
C9 C2 C3 C4 -119.66(19) . . . . ?
C1 C2 C3 C8 -68.9(2) . . . . ?
C9 C2 C3 C8 55.5(2) . . . . ?
C8 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C5 175.81(18) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C4 C5 C6 N1 179.14(18) . . . . ?
O2 N1 C6 C5 -6.4(3) . . . . ?
O1 N1 C6 C5 172.3(2) . . . . ?
O2 N1 C6 C7 172.7(2) . . . . ?
O1 N1 C6 C7 -8.6(3) . . . . ?
C5 C6 C7 C8 -0.7(3) . . . . ?
N1 C6 C7 C8 -179.72(17) . . . . ?
C6 C7 C8 C3 1.2(3) . . . . ?
C4 C3 C8 C7 -1.1(3) . . . . ?
C2 C3 C8 C7 -176.32(18) . . . . ?
C3 C2 C9 C10 46.0(2) . . . . ?
C1 C2 C9 C10 172.11(17) . . . . ?
C2 C9 C10 C11 -129.7(2) . . . . ?
C9 C10 C11 C12 -172.3(2) . . . . ?
C13 O4 C12 O3A 22.4(8) . . . . ?
C13 O4 C12 O3 -6.5(7) . . . . ?
C13 O4 C12 C11 -173.4(2) . . . . ?
C10 C11 C12 O3A -20.8(8) . . . . ?
C10 C11 C12 O3 8.5(8) . . . . ?
C10 C11 C12 O4 174.5(2) . . . . ?
C12 O4 C13 C14 -82.1(3) . . . . ?
O5 S1 C15 C16 154.93(16) . . . . ?
O6 S1 C15 C16 23.19(18) . . . . ?
C1 S1 C15 C16 -92.66(17) . . . . ?
O5 S1 C15 C20 -22.71(19) . . . . ?
O6 S1 C15 C20 -154.45(16) . . . . ?
C1 S1 C15 C20 89.70(17) . . . . ?
C20 C15 C16 C17 -0.8(3) . . . . ?
S1 C15 C16 C17 -178.39(17) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C16 C15 C20 C19 0.6(3) . . . . ?
S1 C15 C20 C19 178.13(17) . . . . ?
C18 C19 C20 C15 0.0(4) . . . . ?
O8 S2 C21 C22 -52.7(2) . . . . ?
O7 S2 C21 C22 175.10(17) . . . . ?
C1 S2 C21 C22 61.08(19) . . . . ?
O8 S2 C21 C26 121.10(18) . . . . ?
O7 S2 C21 C26 -11.1(2) . . . . ?
C1 S2 C21 C26 -125.14(17) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
S2 C21 C22 C23 175.05(18) . . . . ?
C21 C22 C23 C24 -2.1(4) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C24 C25 C26 C21 -2.1(4) . . . . ?
C22 C21 C26 C25 0.5(4) . . . . ?
S2 C21 C26 C25 -173.2(2) . . . . ?
O14 S3 C27 F2 -176.65(13) . . . . ?
O13 S3 C27 F2 54.22(16) . . . . ?
C41 S3 C27 F2 -59.07(14) . . . . ?
O14 S3 C27 C28 -51.10(17) . . . . ?
O13 S3 C27 C28 179.76(15) . . . . ?
C41 S3 C27 C28 66.47(15) . . . . ?
O14 S3 C27 S4 68.58(13) . . . . ?
O13 S3 C27 S4 -60.55(13) . . . . ?
C41 S3 C27 S4 -173.84(9) . . . . ?
O15 S4 C27 F2 163.75(13) . . . . ?
O16 S4 C27 F2 36.58(14) . . . . ?
C47 S4 C27 F2 -79.20(14) . . . . ?
O15 S4 C27 C28 42.94(15) . . . . ?
O16 S4 C27 C28 -84.24(14) . . . . ?
C47 S4 C27 C28 159.98(13) . . . . ?
O15 S4 C27 S3 -81.66(12) . . . . ?
O16 S4 C27 S3 151.17(11) . . . . ?
C47 S4 C27 S3 35.38(13) . . . . ?
F2 C27 C28 C29 70.3(2) . . . . ?
S3 C27 C28 C29 -51.9(2) . . . . ?
S4 C27 C28 C29 -172.71(13) . . . . ?
F2 C27 C28 C35 -52.9(2) . . . . ?
S3 C27 C28 C35 -175.18(14) . . . . ?
S4 C27 C28 C35 64.05(18) . . . . ?
C27 C28 C29 C30 -61.1(2) . . . . ?
C35 C28 C29 C30 64.3(2) . . . . ?
C27 C28 C29 C34 124.05(19) . . . . ?
C35 C28 C29 C34 -110.58(19) . . . . ?
C34 C29 C30 C31 -1.5(3) . . . . ?
C28 C29 C30 C31 -176.33(18) . . . . ?
C29 C30 C31 C32 1.3(3) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C30 C31 C32 N2 178.64(19) . . . . ?
O10 N2 C32 C33 8.2(3) . . . . ?
O9 N2 C32 C33 -173.5(2) . . . . ?
O10 N2 C32 C31 -171.3(2) . . . . ?
O9 N2 C32 C31 7.0(3) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
N2 C32 C33 C34 -178.98(18) . . . . ?
C32 C33 C34 C29 -0.7(3) . . . . ?
C30 C29 C34 C33 1.2(3) . . . . ?
C28 C29 C34 C33 176.17(18) . . . . ?
C29 C28 C35 C36 65.0(2) . . . . ?
C27 C28 C35 C36 -167.52(16) . . . . ?
C28 C35 C36 C37 -133.8(2) . . . . ?
C35 C36 C37 C38 -178.8(2) . . . . ?
C39 O12 C38 O11 -0.7(4) . . . . ?
C39 O12 C38 C37 178.53(19) . . . . ?
C36 C37 C38 O11 2.9(4) . . . . ?
C36 C37 C38 O12 -176.4(2) . . . . ?
C38 O12 C39 C40 -94.60(19) . . . . ?
C38 O12 C39 C40A -162.78(16) . . . . ?
O14 S3 C41 C46 3.81(18) . . . . ?
O13 S3 C41 C46 136.23(16) . . . . ?
C27 S3 C41 C46 -110.46(15) . . . . ?
O14 S3 C41 C42 -169.13(17) . . . . ?
O13 S3 C41 C42 -36.72(19) . . . . ?
C27 S3 C41 C42 76.59(18) . . . . ?
C46 C41 C42 C43 0.3(3) . . . . ?
S3 C41 C42 C43 172.97(18) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C43 C44 C45 C46 0.1(4) . . . . ?
C44 C45 C46 C41 0.0(3) . . . . ?
C42 C41 C46 C45 -0.3(3) . . . . ?
S3 C41 C46 C45 -173.03(16) . . . . ?
O15 S4 C47 C48 13.0(2) . . . . ?
O16 S4 C47 C48 145.30(18) . . . . ?
C27 S4 C47 C48 -101.73(18) . . . . ?
O15 S4 C47 C52 -165.94(17) . . . . ?
O16 S4 C47 C52 -33.6(2) . . . . ?
C27 S4 C47 C52 79.37(18) . . . . ?
C52 C47 C48 C49 -0.2(3) . . . . ?
S4 C47 C48 C49 -179.05(18) . . . . ?
C47 C48 C49 C50 -0.8(4) . . . . ?
C48 C49 C50 C51 0.9(4) . . . . ?
C49 C50 C51 C52 -0.1(4) . . . . ?
C50 C51 C52 C47 -0.8(3) . . . . ?
C48 C47 C52 C51 1.0(3) . . . . ?
S4 C47 C52 C51 179.84(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 F1 0.94 2.54 3.005(2) 110.6 .
C9 H9A O5 0.98 2.58 3.039(2) 109.0 .
C9 H9A O6 0.98 2.52 3.164(3) 123.4 .
C17 H17 O13 0.94 2.54 3.375(3) 147.6 1_656
C20 H20 O5 0.94 2.57 2.911(3) 101.7 .
C26 H26 O7 0.94 2.47 2.874(3) 106.0 .
C28 H28 O15 0.99 2.46 2.925(2) 108.4 .
C35 H35A O16 0.98 2.30 3.072(3) 134.7 .
C36 H36 O11 0.94 2.48 2.815(3) 100.8 .
C36 H36 O10 0.94 2.44 3.357(3) 163.9 2_646
C37 H37 O6 0.94 2.42 3.356(3) 172.0 .
C39 H39B O11 0.96 2.3001(18) 2.662(2) 101.42(8) .
C43 H43 O16 0.94 2.58 3.371(3) 141.9 2_655
C45 H45 O11 0.94 2.45 3.221(3) 139.3 2_656
C46 H46 F1 0.94 2.44 3.249(2) 143.8 1_455
C46 H46 O14 0.94 2.52 2.903(3) 104.4 .
C48 H48 O15 0.94 2.55 2.913(3) 103.5 .
C52 H52 O3 0.94 2.30 3.204(12) 161.1 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        32.14
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.056