data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Zhenfeng Xi'
_publ_contact_author_address     
;
Beijing
100871
;

_publ_contact_author_email       zfxi@pku.edu.cn
loop_
_publ_author_name
'Zhenfeng Xi'
'Hui-Jun Zhang'
'Junnian Wei'
'Fei Zhao'
'Yun Liang'
;
Zitao Wang
;

# Attachment '- 6b.cif'

data_zhj7a
_database_code_depnum_ccdc_archive 'CCDC 775681'
#TrackingRef '- 6b.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H38 O'
_chemical_formula_weight         510.68

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'
O O 0.0106 0.0060 '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

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

_cell_length_a                   7.7703(16)
_cell_length_b                   11.284(2)
_cell_length_c                   17.614(4)
_cell_angle_alpha                96.96(3)
_cell_angle_beta                 96.69(3)
_cell_angle_gamma                99.11(3)
_cell_volume                     1499.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    10828
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.48

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             548
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_process_details   
;
HIGASHI, T. (1995). Abscor-Empirical
Absorption Correction based on Fourier
Series Approximation.
Rigaku Corporation,Tokyo,Japan.
;

_diffrn_ambient_temperature      123(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  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       \W
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10828
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0649
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6783
_reflns_number_gt                4249
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Rapid-AUTO (Rigaku,2000)'
_computing_cell_refinement       Rapid-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2000)'
_computing_structure_solution    SHELXS-97,(Sheldrick,1997)
_computing_structure_refinement  SHELXL-97,(Sheldrick,1997)
_computing_molecular_graphics    'Siemens SHELXTL V4.2,(Sheldrick,1990)'
_computing_publication_material  SHELXL-97,(Sheldrick,1997)

_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^)+(0.0600P)^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    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6783
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1238
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.03199(19) 0.76525(15) 0.35434(9) 0.0240(4) Uani 1 1 d . . .
C2 C 0.0141(2) 0.83672(16) 0.42317(9) 0.0290(4) Uani 1 1 d . . .
H2 H 0.0481 0.9223 0.4284 0.035 Uiso 1 1 calc R . .
C3 C -0.0517(2) 0.78500(17) 0.48328(9) 0.0334(4) Uani 1 1 d . . .
H3 H -0.0631 0.8348 0.5293 0.040 Uiso 1 1 calc R . .
C4 C -0.1010(2) 0.66079(18) 0.47646(9) 0.0340(4) Uani 1 1 d . . .
H4 H -0.1435 0.6247 0.5182 0.041 Uiso 1 1 calc R . .
C5 C -0.0881(2) 0.58855(16) 0.40822(9) 0.0288(4) Uani 1 1 d . . .
H5 H -0.1242 0.5032 0.4035 0.035 Uiso 1 1 calc R . .
C6 C -0.02289(19) 0.63948(15) 0.34653(9) 0.0245(4) Uani 1 1 d . . .
C7 C -0.0263(2) 0.56108(14) 0.27098(8) 0.0239(3) Uani 1 1 d . . .
C8 C 0.1256(2) 0.54630(14) 0.24307(9) 0.0237(3) Uani 1 1 d . . .
C9 C 0.2999(2) 0.60043(15) 0.29088(8) 0.0232(3) Uani 1 1 d . . .
C10 C 0.3642(2) 0.71980(15) 0.29439(8) 0.0244(4) Uani 1 1 d . . .
C11 C 0.2551(2) 0.80335(14) 0.26082(9) 0.0238(3) Uani 1 1 d . . .
C12 C 0.0999(2) 0.82627(14) 0.29015(9) 0.0239(4) Uani 1 1 d . . .
C13 C 0.0117(2) 0.91351(15) 0.26154(9) 0.0291(4) Uani 1 1 d . . .
H13 H -0.0914 0.9298 0.2819 0.035 Uiso 1 1 calc R . .
C14 C 0.0705(2) 0.97696(16) 0.20432(9) 0.0328(4) Uani 1 1 d . . .
H14 H 0.0077 1.0353 0.1852 0.039 Uiso 1 1 calc R . .
C15 C 0.2232(2) 0.95409(16) 0.17514(9) 0.0345(4) Uani 1 1 d . . .
H15 H 0.2649 0.9970 0.1358 0.041 Uiso 1 1 calc R . .
C16 C 0.3141(2) 0.86912(16) 0.20338(9) 0.0304(4) Uani 1 1 d . . .
H16 H 0.4186 0.8550 0.1834 0.036 Uiso 1 1 calc R . .
C17 C -0.2091(2) 0.50914(17) 0.23014(10) 0.0325(4) Uani 1 1 d . . .
H17A H -0.2626 0.5737 0.2096 0.049 Uiso 1 1 calc R . .
H17B H -0.2809 0.4738 0.2667 0.049 Uiso 1 1 calc R . .
H17C H -0.2025 0.4461 0.1876 0.049 Uiso 1 1 calc R . .
C18 C 0.5459(2) 0.78031(16) 0.33344(10) 0.0309(4) Uani 1 1 d . . .
H18A H 0.6130 0.7184 0.3487 0.046 Uiso 1 1 calc R . .
H18B H 0.5356 0.8357 0.3794 0.046 Uiso 1 1 calc R . .
H18C H 0.6067 0.8260 0.2975 0.046 Uiso 1 1 calc R . .
C19 C 0.1284(2) 0.47833(15) 0.16685(9) 0.0273(4) Uani 1 1 d . . .
H19 H 0.0181 0.4413 0.1380 0.033 Uiso 1 1 calc R . .
C20 C 0.2726(2) 0.46392(16) 0.13440(9) 0.0308(4) Uani 1 1 d . . .
H20 H 0.3829 0.5000 0.1637 0.037 Uiso 1 1 calc R . .
C21 C 0.2763(2) 0.39724(16) 0.05741(9) 0.0313(4) Uani 1 1 d . . .
C22 C 0.1290(2) 0.36461(18) 0.00124(10) 0.0399(5) Uani 1 1 d . . .
H22 H 0.0203 0.3862 0.0122 0.048 Uiso 1 1 calc R . .
C23 C 0.1377(3) 0.30104(19) -0.07055(10) 0.0466(5) Uani 1 1 d . . .
H23 H 0.0352 0.2786 -0.1077 0.056 Uiso 1 1 calc R . .
C24 C 0.2955(3) 0.27056(19) -0.08774(11) 0.0463(5) Uani 1 1 d . . .
H24 H 0.3012 0.2253 -0.1362 0.056 Uiso 1 1 calc R . .
C25 C 0.4434(3) 0.3057(2) -0.03465(11) 0.0566(6) Uani 1 1 d . . .
H25 H 0.5528 0.2870 -0.0470 0.068 Uiso 1 1 calc R . .
C26 C 0.4347(3) 0.3687(2) 0.03720(11) 0.0511(6) Uani 1 1 d . . .
H26 H 0.5388 0.3929 0.0734 0.061 Uiso 1 1 calc R . .
C27 C 0.3905(2) 0.51949(15) 0.33343(8) 0.0254(4) Uani 1 1 d . . .
H27 H 0.4992 0.5538 0.3646 0.030 Uiso 1 1 calc R . .
C28 C 0.3328(2) 0.40127(15) 0.33193(9) 0.0264(4) Uani 1 1 d . . .
H28 H 0.2288 0.3669 0.2974 0.032 Uiso 1 1 calc R . .
C29 C 0.4120(2) 0.31837(15) 0.37775(9) 0.0249(4) Uani 1 1 d . . .
C30 C 0.3554(2) 0.19377(16) 0.35795(10) 0.0312(4) Uani 1 1 d . . .
H30 H 0.2663 0.1644 0.3151 0.037 Uiso 1 1 calc R . .
C31 C 0.4261(2) 0.11144(16) 0.39941(10) 0.0359(4) Uani 1 1 d . . .
H31 H 0.3860 0.0269 0.3847 0.043 Uiso 1 1 calc R . .
C32 C 0.5548(2) 0.15271(17) 0.46200(10) 0.0354(4) Uani 1 1 d . . .
H32 H 0.6043 0.0966 0.4901 0.042 Uiso 1 1 calc R . .
C33 C 0.6121(2) 0.27714(16) 0.48397(9) 0.0312(4) Uani 1 1 d . . .
H33 H 0.6994 0.3059 0.5275 0.037 Uiso 1 1 calc R . .
C34 C 0.5416(2) 0.35860(15) 0.44210(9) 0.0265(4) Uani 1 1 d . . .
H34 H 0.5816 0.4431 0.4572 0.032 Uiso 1 1 calc R . .
C35 C 0.8370(3) 0.2249(2) 0.30515(12) 0.0490(5) Uani 1 1 d . . .
H35A H 0.9244 0.1717 0.3108 0.074 Uiso 1 1 calc R . .
H35B H 0.7835 0.2349 0.3527 0.074 Uiso 1 1 calc R . .
H35C H 0.8947 0.3043 0.2953 0.074 Uiso 1 1 calc R . .
C36 C 0.6979(3) 0.1702(2) 0.23913(11) 0.0485(5) Uani 1 1 d . . .
H36A H 0.6433 0.0879 0.2470 0.058 Uiso 1 1 calc R . .
H36B H 0.6050 0.2207 0.2348 0.058 Uiso 1 1 calc R . .
C37 C 0.6666(3) 0.1029(3) 0.10649(12) 0.0677(7) Uani 1 1 d . . .
H37A H 0.5676 0.1468 0.0962 0.081 Uiso 1 1 calc R . .
H37B H 0.6176 0.0207 0.1165 0.081 Uiso 1 1 calc R . .
C38 C 0.7627(4) 0.0932(3) 0.03724(13) 0.1000(11) Uani 1 1 d . . .
H38A H 0.8105 0.1747 0.0273 0.150 Uiso 1 1 calc R . .
H38B H 0.6810 0.0504 -0.0079 0.150 Uiso 1 1 calc R . .
H38C H 0.8591 0.0483 0.0472 0.150 Uiso 1 1 calc R . .
O1 O 0.78044(19) 0.16414(14) 0.17079(8) 0.0534(4) 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 0.0139(8) 0.0296(9) 0.0286(8) 0.0011(7) 0.0037(6) 0.0059(7)
C2 0.0208(8) 0.0304(10) 0.0346(9) -0.0015(7) 0.0047(7) 0.0050(7)
C3 0.0273(9) 0.0429(11) 0.0307(9) -0.0028(8) 0.0100(7) 0.0093(8)
C4 0.0236(9) 0.0487(12) 0.0315(9) 0.0056(8) 0.0121(7) 0.0059(8)
C5 0.0197(8) 0.0314(10) 0.0352(9) 0.0029(7) 0.0075(7) 0.0028(7)
C6 0.0127(7) 0.0306(9) 0.0305(8) 0.0019(7) 0.0054(6) 0.0048(7)
C7 0.0177(8) 0.0255(9) 0.0269(7) 0.0012(7) 0.0030(6) 0.0010(7)
C8 0.0185(8) 0.0244(9) 0.0280(8) 0.0017(7) 0.0044(6) 0.0035(7)
C9 0.0162(8) 0.0284(9) 0.0249(7) -0.0025(7) 0.0068(6) 0.0054(7)
C10 0.0171(8) 0.0302(9) 0.0258(8) -0.0009(7) 0.0070(6) 0.0044(7)
C11 0.0180(8) 0.0237(9) 0.0273(8) -0.0025(7) 0.0035(6) 0.0006(7)
C12 0.0190(8) 0.0230(9) 0.0270(8) -0.0028(7) 0.0021(6) 0.0005(7)
C13 0.0220(8) 0.0305(10) 0.0339(9) -0.0003(7) 0.0034(7) 0.0059(7)
C14 0.0335(10) 0.0297(10) 0.0342(9) 0.0031(8) -0.0009(8) 0.0071(8)
C15 0.0379(11) 0.0345(11) 0.0304(9) 0.0050(8) 0.0084(8) 0.0011(8)
C16 0.0276(9) 0.0336(10) 0.0304(8) 0.0016(7) 0.0099(7) 0.0047(8)
C17 0.0181(8) 0.0403(11) 0.0361(9) -0.0012(8) 0.0037(7) 0.0016(8)
C18 0.0180(8) 0.0322(10) 0.0402(9) 0.0013(8) 0.0038(7) 0.0007(7)
C19 0.0218(9) 0.0283(9) 0.0292(8) -0.0022(7) 0.0019(7) 0.0023(7)
C20 0.0243(9) 0.0366(10) 0.0294(8) -0.0025(7) 0.0033(7) 0.0050(8)
C21 0.0289(9) 0.0335(10) 0.0307(9) -0.0008(7) 0.0065(7) 0.0055(8)
C22 0.0301(10) 0.0488(12) 0.0371(9) -0.0076(9) 0.0042(8) 0.0068(9)
C23 0.0409(12) 0.0565(14) 0.0364(10) -0.0119(9) 0.0016(9) 0.0073(10)
C24 0.0533(13) 0.0498(13) 0.0342(9) -0.0107(9) 0.0082(9) 0.0155(11)
C25 0.0445(13) 0.0861(18) 0.0411(11) -0.0107(11) 0.0114(9) 0.0279(12)
C26 0.0323(11) 0.0817(17) 0.0360(10) -0.0145(10) 0.0024(8) 0.0190(11)
C27 0.0168(8) 0.0320(10) 0.0271(8) -0.0016(7) 0.0062(6) 0.0059(7)
C28 0.0180(8) 0.0314(10) 0.0286(8) -0.0009(7) 0.0051(6) 0.0038(7)
C29 0.0185(8) 0.0287(9) 0.0286(8) 0.0004(7) 0.0097(6) 0.0058(7)
C30 0.0250(9) 0.0313(10) 0.0357(9) -0.0007(8) 0.0051(7) 0.0032(8)
C31 0.0354(10) 0.0244(10) 0.0473(10) 0.0021(8) 0.0101(8) 0.0029(8)
C32 0.0324(10) 0.0350(11) 0.0419(10) 0.0110(8) 0.0088(8) 0.0091(8)
C33 0.0247(9) 0.0380(11) 0.0312(8) 0.0026(8) 0.0060(7) 0.0062(8)
C34 0.0210(8) 0.0264(9) 0.0312(8) -0.0026(7) 0.0083(7) 0.0034(7)
C35 0.0455(13) 0.0489(13) 0.0544(12) 0.0014(10) 0.0200(10) 0.0087(10)
C36 0.0462(13) 0.0513(13) 0.0532(12) 0.0065(10) 0.0265(10) 0.0106(10)
C37 0.0655(17) 0.089(2) 0.0490(13) 0.0133(13) 0.0101(12) 0.0104(15)
C38 0.088(2) 0.165(3) 0.0421(13) 0.0101(17) 0.0162(14) 0.005(2)
O1 0.0438(9) 0.0737(11) 0.0485(8) 0.0109(7) 0.0162(7) 0.0185(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
C1 C6 1.401(2) . ?
C1 C2 1.406(2) . ?
C1 C12 1.498(2) . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.501(2) . ?
C7 C8 1.357(2) . ?
C7 C17 1.508(2) . ?
C8 C19 1.468(2) . ?
C8 C9 1.505(2) . ?
C9 C10 1.352(2) . ?
C9 C27 1.462(2) . ?
C10 C11 1.493(2) . ?
C10 C18 1.512(2) . ?
C11 C16 1.402(2) . ?
C11 C12 1.414(2) . ?
C12 C13 1.395(2) . ?
C13 C14 1.384(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.339(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.475(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(2) . ?
C21 C26 1.394(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.335(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.468(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(2) . ?
C29 C34 1.403(2) . ?
C30 C31 1.390(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.492(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O1 1.428(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 O1 1.388(3) . ?
C37 C38 1.504(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
C6 C1 C2 118.81(15) . . ?
C6 C1 C12 122.01(13) . . ?
C2 C1 C12 119.10(15) . . ?
C3 C2 C1 121.30(16) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 119.88(15) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.78(16) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.09(16) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 119.10(14) . . ?
C5 C6 C7 119.98(15) . . ?
C1 C6 C7 120.73(14) . . ?
C8 C7 C6 120.60(14) . . ?
C8 C7 C17 125.39(14) . . ?
C6 C7 C17 113.93(13) . . ?
C7 C8 C19 122.53(15) . . ?
C7 C8 C9 119.97(14) . . ?
C19 C8 C9 117.50(13) . . ?
C10 C9 C27 122.92(15) . . ?
C10 C9 C8 119.89(14) . . ?
C27 C9 C8 117.18(14) . . ?
C9 C10 C11 121.22(14) . . ?
C9 C10 C18 124.06(15) . . ?
C11 C10 C18 114.69(14) . . ?
C16 C11 C12 118.44(15) . . ?
C16 C11 C10 119.84(14) . . ?
C12 C11 C10 121.49(14) . . ?
C13 C12 C11 119.17(14) . . ?
C13 C12 C1 118.47(14) . . ?
C11 C12 C1 122.26(14) . . ?
C14 C13 C12 121.77(15) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.10(16) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C16 C15 C14 120.12(16) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 121.39(15) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C7 C17 H17A 109.5 . . ?
C7 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C7 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 H18A 109.5 . . ?
C10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C8 125.83(16) . . ?
C20 C19 H19 117.1 . . ?
C8 C19 H19 117.1 . . ?
C19 C20 C21 126.12(16) . . ?
C19 C20 H20 116.9 . . ?
C21 C20 H20 116.9 . . ?
C22 C21 C26 117.09(16) . . ?
C22 C21 C20 123.16(15) . . ?
C26 C21 C20 119.69(16) . . ?
C23 C22 C21 121.39(17) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.98(18) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.70(17) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.34(19) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.41(19) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
C28 C27 C9 125.24(15) . . ?
C28 C27 H27 117.4 . . ?
C9 C27 H27 117.4 . . ?
C27 C28 C29 127.23(15) . . ?
C27 C28 H28 116.4 . . ?
C29 C28 H28 116.4 . . ?
C30 C29 C34 117.73(15) . . ?
C30 C29 C28 119.23(15) . . ?
C34 C29 C28 123.04(15) . . ?
C31 C30 C29 121.50(16) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 119.91(17) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 119.88(17) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C34 C33 C32 119.86(16) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 121.11(16) . . ?
C33 C34 H34 119.4 . . ?
C29 C34 H34 119.4 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O1 C36 C35 107.35(17) . . ?
O1 C36 H36A 110.2 . . ?
C35 C36 H36A 110.2 . . ?
O1 C36 H36B 110.2 . . ?
C35 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
O1 C37 C38 110.1(2) . . ?
O1 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
O1 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 O1 C36 112.37(17) . . ?

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 1.7(2) . . . . ?
C12 C1 C2 C3 178.46(15) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 1.2(3) . . . . ?
C4 C5 C6 C1 0.7(2) . . . . ?
C4 C5 C6 C7 -174.21(15) . . . . ?
C2 C1 C6 C5 -2.1(2) . . . . ?
C12 C1 C6 C5 -178.78(14) . . . . ?
C2 C1 C6 C7 172.78(14) . . . . ?
C12 C1 C6 C7 -3.9(2) . . . . ?
C5 C6 C7 C8 -117.38(18) . . . . ?
C1 C6 C7 C8 67.8(2) . . . . ?
C5 C6 C7 C17 65.57(19) . . . . ?
C1 C6 C7 C17 -109.29(17) . . . . ?
C6 C7 C8 C19 -175.16(15) . . . . ?
C17 C7 C8 C19 1.5(3) . . . . ?
C6 C7 C8 C9 5.0(2) . . . . ?
C17 C7 C8 C9 -178.34(15) . . . . ?
C7 C8 C9 C10 -79.2(2) . . . . ?
C19 C8 C9 C10 100.96(17) . . . . ?
C7 C8 C9 C27 99.41(17) . . . . ?
C19 C8 C9 C27 -80.47(18) . . . . ?
C27 C9 C10 C11 -169.85(13) . . . . ?
C8 C9 C10 C11 8.6(2) . . . . ?
C27 C9 C10 C18 8.4(2) . . . . ?
C8 C9 C10 C18 -173.12(14) . . . . ?
C9 C10 C11 C16 -121.54(17) . . . . ?
C18 C10 C11 C16 60.06(19) . . . . ?
C9 C10 C11 C12 64.0(2) . . . . ?
C18 C10 C11 C12 -114.38(17) . . . . ?
C16 C11 C12 C13 -0.4(2) . . . . ?
C10 C11 C12 C13 174.10(14) . . . . ?
C16 C11 C12 C1 -176.77(15) . . . . ?
C10 C11 C12 C1 -2.3(2) . . . . ?
C6 C1 C12 C13 120.33(17) . . . . ?
C2 C1 C12 C13 -56.3(2) . . . . ?
C6 C1 C12 C11 -63.3(2) . . . . ?
C2 C1 C12 C11 120.05(17) . . . . ?
C11 C12 C13 C14 1.0(2) . . . . ?
C1 C12 C13 C14 177.53(15) . . . . ?
C12 C13 C14 C15 -0.8(2) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C11 0.7(3) . . . . ?
C12 C11 C16 C15 -0.4(2) . . . . ?
C10 C11 C16 C15 -175.04(14) . . . . ?
C7 C8 C19 C20 177.31(17) . . . . ?
C9 C8 C19 C20 -2.8(3) . . . . ?
C8 C19 C20 C21 -179.07(16) . . . . ?
C19 C20 C21 C22 15.6(3) . . . . ?
C19 C20 C21 C26 -167.13(19) . . . . ?
C26 C21 C22 C23 3.1(3) . . . . ?
C20 C21 C22 C23 -179.60(19) . . . . ?
C21 C22 C23 C24 -1.0(3) . . . . ?
C22 C23 C24 C25 -1.6(3) . . . . ?
C23 C24 C25 C26 1.9(4) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C22 C21 C26 C25 -2.8(3) . . . . ?
C20 C21 C26 C25 179.8(2) . . . . ?
C10 C9 C27 C28 179.99(15) . . . . ?
C8 C9 C27 C28 1.5(2) . . . . ?
C9 C27 C28 C29 -175.18(14) . . . . ?
C27 C28 C29 C30 -167.14(15) . . . . ?
C27 C28 C29 C34 13.9(2) . . . . ?
C34 C29 C30 C31 -1.1(2) . . . . ?
C28 C29 C30 C31 179.98(15) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C30 C31 C32 C33 0.7(3) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C32 C33 C34 C29 0.3(2) . . . . ?
C30 C29 C34 C33 0.7(2) . . . . ?
C28 C29 C34 C33 179.63(14) . . . . ?
C38 C37 O1 C36 -176.9(2) . . . . ?
C35 C36 O1 C37 173.70(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.050


# Attachment '- 5c.cif'

data_sa375
_database_code_depnum_ccdc_archive 'CCDC 782988'
#TrackingRef '- 5c.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H22 B I O2 S'
_chemical_formula_sum            'C19 H22 B I O2 S'
_chemical_formula_weight         452.14

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'
B B 0.0013 0.0007 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   7.7475(4)
_cell_length_b                   14.4249(8)
_cell_length_c                   34.686(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3876.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    879
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    1.768
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.7414
_exptl_absorpt_correction_T_max  0.8293
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10497
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3370
_reflns_number_gt                3039
_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    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_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^)+(0.0308P)^2^+8.0315P] 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         3370
_refine_ls_number_parameters     241
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.18043(5) 0.753983(19) 0.292682(9) 0.04357(14) Uani 1 1 d . . .
S1 S -0.2686(2) 0.69381(11) 0.40902(4) 0.0367(5) Uani 0.867(5) 1 d PDU A 1
C13 C -0.0966(14) 0.7948(6) 0.4550(2) 0.0397(19) Uani 0.867(5) 1 d PDU A 1
H13 H -0.0253 0.8422 0.4654 0.048 Uiso 0.867(5) 1 calc PR A 1
S1' S -0.078(3) 0.8177(10) 0.4611(3) 0.037(3) Uani 0.133(5) 1 d PDU A 2
C13' C -0.239(6) 0.708(2) 0.4196(7) 0.036(3) Uani 0.133(5) 1 d PDU A 2
H13' H -0.2910 0.6810 0.3974 0.043 Uiso 0.133(5) 1 calc PR A 2
O1 O 0.0571(4) 1.00293(19) 0.41249(9) 0.0305(7) Uani 1 1 d U A .
O2 O 0.2493(4) 0.89402(19) 0.39181(9) 0.0331(7) Uani 1 1 d U A .
C1 C -0.0410(5) 0.9165(3) 0.32023(12) 0.0268(9) Uani 1 1 d U . .
C2 C -0.0937(5) 1.0082(3) 0.32053(12) 0.0299(9) Uani 1 1 d U . .
H2A H -0.1741 1.0283 0.3394 0.036 Uiso 1 1 calc R . .
C3 C -0.0312(6) 1.0714(3) 0.29366(12) 0.0324(10) Uani 1 1 d U . .
H3A H -0.0691 1.1341 0.2942 0.039 Uiso 1 1 calc R . .
C4 C 0.0862(6) 1.0427(3) 0.26618(13) 0.0329(10) Uani 1 1 d U . .
H4A H 0.1270 1.0855 0.2475 0.040 Uiso 1 1 calc R . .
C5 C 0.1448(6) 0.9523(3) 0.26568(13) 0.0328(10) Uani 1 1 d U . .
H5A H 0.2273 0.9328 0.2471 0.039 Uiso 1 1 calc R . .
C6 C 0.0807(6) 0.8901(3) 0.29291(12) 0.0292(9) Uani 1 1 d U . .
C7 C -0.1195(5) 0.8487(3) 0.34821(12) 0.0286(9) Uani 1 1 d U . .
C8 C -0.2562(8) 0.7853(4) 0.33073(14) 0.0491(13) Uani 1 1 d U . .
H8A H -0.3607 0.7872 0.3466 0.074 Uiso 1 1 calc R . .
H8B H -0.2122 0.7217 0.3297 0.074 Uiso 1 1 calc R . .
H8C H -0.2837 0.8064 0.3046 0.074 Uiso 1 1 calc R . .
C9 C -0.0702(5) 0.8488(3) 0.38522(11) 0.0255(9) Uani 1 1 d U A .
C10 C -0.1343(5) 0.7881(3) 0.41564(12) 0.0266(9) Uani 1 1 d DU . .
C11 C -0.2670(7) 0.6671(3) 0.45644(13) 0.0394(11) Uani 1 1 d DU . .
H11 H -0.3271 0.6154 0.4669 0.047 Uiso 1 1 calc R A 1
C12 C -0.1729(7) 0.7255(3) 0.47794(14) 0.0445(12) Uani 1 1 d DU A .
H12 H -0.1595 0.7208 0.5051 0.053 Uiso 1 1 calc R B 1
C14 C 0.2288(6) 1.0385(3) 0.42289(14) 0.0340(10) Uani 1 1 d U . .
C15 C 0.2473(8) 1.0231(4) 0.46621(15) 0.0548(14) Uani 1 1 d U . .
H15A H 0.1507 1.0528 0.4796 0.082 Uiso 1 1 calc R . .
H15B H 0.3562 1.0501 0.4751 0.082 Uiso 1 1 calc R . .
H15C H 0.2467 0.9564 0.4717 0.082 Uiso 1 1 calc R . .
C16 C 0.2353(7) 1.1408(3) 0.41366(17) 0.0501(13) Uani 1 1 d U . .
H16A H 0.1580 1.1745 0.4311 0.075 Uiso 1 1 calc R . .
H16B H 0.1984 1.1507 0.3869 0.075 Uiso 1 1 calc R . .
H16C H 0.3535 1.1636 0.4169 0.075 Uiso 1 1 calc R . .
C17 C 0.3535(6) 0.9778(3) 0.39831(14) 0.0340(10) Uani 1 1 d U . .
C18 C 0.5189(6) 0.9489(4) 0.41864(17) 0.0510(14) Uani 1 1 d U . .
H18A H 0.5869 0.9090 0.4015 0.076 Uiso 1 1 calc R . .
H18B H 0.4902 0.9148 0.4422 0.076 Uiso 1 1 calc R . .
H18C H 0.5862 1.0042 0.4252 0.076 Uiso 1 1 calc R . .
C19 C 0.3917(7) 1.0182(4) 0.35883(15) 0.0478(13) Uani 1 1 d U . .
H19A H 0.2836 1.0382 0.3467 0.072 Uiso 1 1 calc R . .
H19B H 0.4469 0.9709 0.3427 0.072 Uiso 1 1 calc R . .
H19C H 0.4692 1.0715 0.3616 0.072 Uiso 1 1 calc R . .
B1 B 0.0819(6) 0.9169(3) 0.39681(13) 0.0250(10) Uani 1 1 d U . .

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
I1 0.0641(3) 0.02541(19) 0.0412(2) 0.00013(12) 0.00508(16) 0.01064(14)
S1 0.0415(10) 0.0329(8) 0.0356(9) 0.0050(6) 0.0009(7) -0.0101(6)
C13 0.045(4) 0.030(4) 0.044(3) 0.000(3) 0.001(3) -0.014(3)
S1' 0.048(4) 0.030(5) 0.035(4) 0.005(4) -0.003(4) -0.015(4)
C13' 0.039(5) 0.033(5) 0.034(5) 0.001(5) 0.000(5) -0.003(5)
O1 0.0243(15) 0.0260(15) 0.0413(17) -0.0078(13) 0.0021(14) -0.0030(12)
O2 0.0252(16) 0.0256(15) 0.0487(18) -0.0074(13) 0.0004(15) -0.0001(12)
C1 0.029(2) 0.0249(19) 0.026(2) -0.0025(16) -0.0038(18) -0.0041(17)
C2 0.028(2) 0.030(2) 0.031(2) -0.0028(17) 0.0002(19) -0.0010(18)
C3 0.038(2) 0.024(2) 0.036(2) -0.0002(17) -0.001(2) 0.0029(18)
C4 0.040(3) 0.026(2) 0.033(2) 0.0064(18) 0.001(2) -0.0034(18)
C5 0.040(2) 0.031(2) 0.027(2) -0.0013(18) 0.005(2) 0.0021(19)
C6 0.035(2) 0.022(2) 0.031(2) -0.0050(16) -0.0050(19) 0.0027(17)
C7 0.028(2) 0.027(2) 0.031(2) -0.0028(17) 0.0007(19) -0.0050(17)
C8 0.060(3) 0.051(3) 0.036(3) 0.004(2) -0.011(3) -0.028(3)
C9 0.024(2) 0.026(2) 0.027(2) -0.0038(16) 0.0043(18) 0.0027(16)
C10 0.027(2) 0.0237(19) 0.029(2) 0.0006(16) 0.0031(18) 0.0017(16)
C11 0.045(3) 0.035(2) 0.037(2) 0.0075(19) 0.005(2) -0.007(2)
C12 0.058(3) 0.044(3) 0.032(2) 0.002(2) 0.003(2) -0.006(2)
C14 0.027(2) 0.027(2) 0.048(3) -0.0057(19) -0.001(2) -0.0036(18)
C15 0.055(3) 0.070(4) 0.040(3) -0.010(3) -0.004(3) -0.010(3)
C16 0.046(3) 0.026(2) 0.078(4) -0.012(2) -0.001(3) -0.006(2)
C17 0.027(2) 0.027(2) 0.048(3) -0.0015(19) 0.000(2) -0.0050(17)
C18 0.030(3) 0.043(3) 0.080(4) -0.002(3) -0.013(3) 0.002(2)
C19 0.042(3) 0.051(3) 0.050(3) -0.002(2) 0.006(3) -0.009(2)
B1 0.027(2) 0.025(2) 0.023(2) 0.0000(18) 0.004(2) 0.0013(18)

_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
I1 C6 2.110(4) . ?
S1 C11 1.689(5) . ?
S1 C10 1.728(4) . ?
C13 C10 1.399(8) . ?
C13 C12 1.408(8) . ?
C13 H13 0.9500 . ?
S1' C12 1.628(12) . ?
S1' C10 1.691(12) . ?
C13' C10 1.421(16) . ?
C13' C11 1.424(16) . ?
C13' H13' 0.9500 . ?
O1 B1 1.368(5) . ?
O1 C14 1.471(5) . ?
O2 B1 1.349(6) . ?
O2 C17 1.471(5) . ?
C1 C2 1.385(6) . ?
C1 C6 1.390(6) . ?
C1 C7 1.506(6) . ?
C2 C3 1.391(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.381(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(6) . ?
C5 H5A 0.9500 . ?
C7 C9 1.339(6) . ?
C7 C8 1.525(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.459(6) . ?
C9 B1 1.587(6) . ?
C11 C12 1.341(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C16 1.511(6) . ?
C14 C15 1.525(7) . ?
C14 C17 1.558(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.517(7) . ?
C17 C18 1.521(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
C11 S1 C10 92.6(2) . . ?
C10 C13 C12 114.6(6) . . ?
C10 C13 H13 122.7 . . ?
C12 C13 H13 122.7 . . ?
C12 S1' C10 90.7(6) . . ?
C10 C13' C11 120.6(19) . . ?
C10 C13' H13' 119.7 . . ?
C11 C13' H13' 119.7 . . ?
B1 O1 C14 106.7(3) . . ?
B1 O2 C17 107.8(3) . . ?
C2 C1 C6 117.8(4) . . ?
C2 C1 C7 119.8(4) . . ?
C6 C1 C7 122.4(4) . . ?
C1 C2 C3 121.3(4) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 118.8(4) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C1 C6 C5 121.8(4) . . ?
C1 C6 I1 120.4(3) . . ?
C5 C6 I1 117.7(3) . . ?
C9 C7 C1 120.1(4) . . ?
C9 C7 C8 125.5(4) . . ?
C1 C7 C8 114.4(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C10 126.5(4) . . ?
C7 C9 B1 117.1(4) . . ?
C10 C9 B1 116.2(3) . . ?
C13 C10 C13' 94.7(11) . . ?
C13 C10 C9 126.4(5) . . ?
C13' C10 C9 138.9(10) . . ?
C13 C10 S1' 11.2(6) . . ?
C13' C10 S1' 105.3(10) . . ?
C9 C10 S1' 115.8(5) . . ?
C13 C10 S1 108.0(4) . . ?
C13' C10 S1 13.3(10) . . ?
C9 C10 S1 125.6(3) . . ?
S1' C10 S1 118.6(5) . . ?
C12 C11 C13' 99.1(11) . . ?
C12 C11 S1 113.7(4) . . ?
C13' C11 S1 14.6(10) . . ?
C12 C11 H11 123.2 . . ?
C13' C11 H11 137.8 . . ?
S1 C11 H11 123.2 . . ?
C11 C12 C13 111.1(5) . . ?
C11 C12 S1' 124.0(6) . . ?
C13 C12 S1' 13.5(6) . . ?
C11 C12 H12 124.5 . . ?
C13 C12 H12 124.5 . . ?
S1' C12 H12 111.4 . . ?
O1 C14 C16 108.6(4) . . ?
O1 C14 C15 106.0(4) . . ?
C16 C14 C15 110.4(4) . . ?
O1 C14 C17 103.3(3) . . ?
C16 C14 C17 114.4(4) . . ?
C15 C14 C17 113.5(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C17 C19 106.5(4) . . ?
O2 C17 C18 107.9(4) . . ?
C19 C17 C18 111.1(4) . . ?
O2 C17 C14 101.9(3) . . ?
C19 C17 C14 113.5(4) . . ?
C18 C17 C14 115.0(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 B1 O1 114.1(4) . . ?
O2 B1 C9 122.0(4) . . ?
O1 B1 C9 123.9(4) . . ?

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 2.0(6) . . . . ?
C7 C1 C2 C3 -176.3(4) . . . . ?
C1 C2 C3 C4 -0.3(7) . . . . ?
C2 C3 C4 C5 -1.4(7) . . . . ?
C3 C4 C5 C6 1.3(7) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
C7 C1 C6 C5 176.1(4) . . . . ?
C2 C1 C6 I1 176.0(3) . . . . ?
C7 C1 C6 I1 -5.8(5) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C4 C5 C6 I1 -177.6(3) . . . . ?
C2 C1 C7 C9 -76.6(5) . . . . ?
C6 C1 C7 C9 105.2(5) . . . . ?
C2 C1 C7 C8 102.1(5) . . . . ?
C6 C1 C7 C8 -76.1(5) . . . . ?
C1 C7 C9 C10 179.7(4) . . . . ?
C8 C7 C9 C10 1.2(7) . . . . ?
C1 C7 C9 B1 -4.7(6) . . . . ?
C8 C7 C9 B1 176.8(4) . . . . ?
C12 C13 C10 C13' 0(3) . . . . ?
C12 C13 C10 C9 -178.5(5) . . . . ?
C12 C13 C10 S1' 162(6) . . . . ?
C12 C13 C10 S1 0.6(10) . . . . ?
C11 C13' C10 C13 0(4) . . . . ?
C11 C13' C10 C9 178.2(15) . . . . ?
C11 C13' C10 S1' -4(5) . . . . ?
C11 C13' C10 S1 -177(14) . . . . ?
C7 C9 C10 C13 -172.7(7) . . . . ?
B1 C9 C10 C13 11.7(8) . . . . ?
C7 C9 C10 C13' 10(4) . . . . ?
B1 C9 C10 C13' -166(4) . . . . ?
C7 C9 C10 S1' -168.5(9) . . . . ?
B1 C9 C10 S1' 15.9(9) . . . . ?
C7 C9 C10 S1 8.3(6) . . . . ?
B1 C9 C10 S1 -167.3(3) . . . . ?
C12 S1' C10 C13 -14(5) . . . . ?
C12 S1' C10 C13' 5(3) . . . . ?
C12 S1' C10 C9 -176.7(5) . . . . ?
C12 S1' C10 S1 6.2(12) . . . . ?
C11 S1 C10 C13 -0.8(6) . . . . ?
C11 S1 C10 C13' 2(10) . . . . ?
C11 S1 C10 C9 178.3(4) . . . . ?
C11 S1 C10 S1' -4.9(9) . . . . ?
C10 C13' C11 C12 0(5) . . . . ?
C10 C13' C11 S1 177(13) . . . . ?
C10 S1 C11 C12 0.9(4) . . . . ?
C10 S1 C11 C13' -2(10) . . . . ?
C13' C11 C12 C13 0(2) . . . . ?
S1 C11 C12 C13 -0.7(7) . . . . ?
C13' C11 C12 S1' 4(3) . . . . ?
S1 C11 C12 S1' 3.6(11) . . . . ?
C10 C13 C12 C11 0.0(10) . . . . ?
C10 C13 C12 S1' -164(6) . . . . ?
C10 S1' C12 C11 -5.9(13) . . . . ?
C10 S1' C12 C13 12(4) . . . . ?
B1 O1 C14 C16 141.0(4) . . . . ?
B1 O1 C14 C15 -100.4(4) . . . . ?
B1 O1 C14 C17 19.2(4) . . . . ?
B1 O2 C17 C19 -97.7(4) . . . . ?
B1 O2 C17 C18 143.0(4) . . . . ?
B1 O2 C17 C14 21.5(4) . . . . ?
O1 C14 C17 O2 -24.3(4) . . . . ?
C16 C14 C17 O2 -142.1(4) . . . . ?
C15 C14 C17 O2 90.0(4) . . . . ?
O1 C14 C17 C19 89.8(4) . . . . ?
C16 C14 C17 C19 -28.0(6) . . . . ?
C15 C14 C17 C19 -155.9(4) . . . . ?
O1 C14 C17 C18 -140.7(4) . . . . ?
C16 C14 C17 C18 101.5(5) . . . . ?
C15 C14 C17 C18 -26.4(5) . . . . ?
C17 O2 B1 O1 -10.6(5) . . . . ?
C17 O2 B1 C9 169.3(4) . . . . ?
C14 O1 B1 O2 -6.3(5) . . . . ?
C14 O1 B1 C9 173.8(4) . . . . ?
C7 C9 B1 O2 -83.1(5) . . . . ?
C10 C9 B1 O2 93.0(5) . . . . ?
C7 C9 B1 O1 96.8(5) . . . . ?
C10 C9 B1 O1 -87.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.081