data_2009src0647
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C46 H58 Br2 S3'
_chemical_formula_weight          866.92
 
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'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br'  'Br'  -0.2901   2.4595
 '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)/n
 
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                    11.3163(3)
_cell_length_b                    11.8126(2)
_cell_length_c                    33.2617(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.3500(10)
_cell_angle_gamma                 90.00
_cell_volume                      4387.18(17)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     31227
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        slab
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.40
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.04
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.313
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1808
_exptl_absorpt_coefficient_mu     2.021
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.4987
_exptl_absorpt_correction_T_max   0.9235
_exptl_absorpt_process_details    'SADABS V2.10 (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          none
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         negligible
_diffrn_reflns_number             48089
_diffrn_reflns_av_R_equivalents   0.0706
_diffrn_reflns_av_sigmaI/netI     0.0595
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -43
_diffrn_reflns_limit_l_max        43
_diffrn_reflns_theta_min          2.93
_diffrn_reflns_theta_max          27.50
_reflns_number_total              10019
_reflns_number_gt                 7578
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        ?
_computing_cell_refinement        'DENZO, COLLECT'
_computing_data_reduction         'DENZO, COLLECT'
_computing_structure_solution     'Sheldrick, G.M. (2008). Acta Cryst. A64, 112-1'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0416P)²+8.4025P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          10019
_refine_ls_number_parameters      464
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0762
_refine_ls_R_factor_gt            0.0520
_refine_ls_wR_factor_ref          0.1255
_refine_ls_wR_factor_gt           0.1138
_refine_ls_goodness_of_fit_ref    1.039
_refine_ls_restrained_S_all       1.039
_refine_ls_shift/su_max           0.002
_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 0.7620(3) 0.3321(3) -0.16949(10) 0.0215(7) Uani 1 1 d . . .
C2 C 0.8258(3) 0.4213(3) -0.14890(9) 0.0207(7) Uani 1 1 d . . .
C3 C 0.8096(3) 0.4273(3) -0.10759(9) 0.0210(7) Uani 1 1 d . . .
C4 C 0.7374(3) 0.3432(3) -0.09759(10) 0.0229(7) Uani 1 1 d . . .
C5 C 0.7142(3) 0.3504(3) -0.05394(10) 0.0245(7) Uani 1 1 d . . .
C6 C 0.7874(3) 0.4577(3) -0.04061(10) 0.0235(7) Uani 1 1 d . . .
C7 C 0.8047(3) 0.5099(3) -0.00282(10) 0.0242(7) Uani 1 1 d . . .
H7 H 0.7701 0.4799 0.0191 0.029 Uiso 1 1 calc R . .
C8 C 0.8738(3) 0.6070(3) 0.00212(10) 0.0256(7) Uani 1 1 d . . .
C9 C 0.9261(3) 0.6529(3) -0.02910(10) 0.0253(7) Uani 1 1 d . . .
H9 H 0.9714 0.7207 -0.0248 0.030 Uiso 1 1 calc R . .
C10 C 0.9120(3) 0.5991(3) -0.06685(10) 0.0246(7) Uani 1 1 d . . .
H10 H 0.9491 0.6281 -0.0883 0.030 Uiso 1 1 calc R . .
C11 C 0.8424(3) 0.5021(3) -0.07217(9) 0.0208(7) Uani 1 1 d . . .
C12 C 0.7709(4) 0.2506(3) -0.02714(11) 0.0321(8) Uani 1 1 d . . .
H12A H 0.8572 0.2473 -0.0291 0.038 Uiso 1 1 calc R . .
H12B H 0.7647 0.2677 0.0016 0.038 Uiso 1 1 calc R . .
C13 C 0.7176(4) 0.1345(3) -0.03728(12) 0.0345(9) Uani 1 1 d . . .
H13A H 0.7241 0.1149 -0.0658 0.041 Uiso 1 1 calc R . .
H13B H 0.6316 0.1351 -0.0347 0.041 Uiso 1 1 calc R . .
C14 C 0.7836(4) 0.0448(4) -0.00829(14) 0.0493(11) Uani 1 1 d . . .
H14A H 0.7672 0.0584 0.0197 0.059 Uiso 1 1 calc R . .
H14B H 0.8709 0.0524 -0.0078 0.059 Uiso 1 1 calc R . .
C15 C 0.7439(4) -0.0777(3) -0.02168(14) 0.0448(11) Uani 1 1 d . . .
H15A H 0.7580 -0.0895 -0.0500 0.054 Uiso 1 1 calc R . .
H15B H 0.7951 -0.1320 -0.0041 0.054 Uiso 1 1 calc R . .
C16 C 0.6161(4) -0.1038(4) -0.01978(13) 0.0449(10) Uani 1 1 d . . .
H16A H 0.5641 -0.0542 -0.0391 0.054 Uiso 1 1 calc R . .
H16B H 0.5997 -0.0873 0.0080 0.054 Uiso 1 1 calc R . .
C17 C 0.5857(5) -0.2257(4) -0.03005(15) 0.0540(12) Uani 1 1 d . . .
H17A H 0.6144 -0.2460 -0.0554 0.081 Uiso 1 1 calc R . .
H17B H 0.4987 -0.2359 -0.0336 0.081 Uiso 1 1 calc R . .
H17C H 0.6242 -0.2744 -0.0079 0.081 Uiso 1 1 calc R . .
C18 C 0.5804(3) 0.3667(3) -0.05221(10) 0.0280(8) Uani 1 1 d . . .
H18A H 0.5359 0.3001 -0.0649 0.034 Uiso 1 1 calc R . .
H18B H 0.5694 0.3692 -0.0233 0.034 Uiso 1 1 calc R . .
C19 C 0.5261(3) 0.4732(3) -0.07343(15) 0.0433(10) Uani 1 1 d . . .
H19A H 0.5523 0.5389 -0.0557 0.052 Uiso 1 1 calc R . .
H19B H 0.5595 0.4831 -0.0989 0.052 Uiso 1 1 calc R . .
C20 C 0.3941(4) 0.4762(4) -0.08368(14) 0.0484(11) Uani 1 1 d . . .
H20A H 0.3606 0.4574 -0.0588 0.058 Uiso 1 1 calc R . .
H20B H 0.3686 0.4159 -0.1039 0.058 Uiso 1 1 calc R . .
C21 C 0.3400(4) 0.5852(4) -0.10026(17) 0.0532(12) Uani 1 1 d . . .
H21A H 0.3559 0.6418 -0.0781 0.064 Uiso 1 1 calc R . .
H21B H 0.3850 0.6098 -0.1219 0.064 Uiso 1 1 calc R . .
C22 C 0.2130(4) 0.5927(5) -0.11715(19) 0.0738(18) Uani 1 1 d . . .
H22A H 0.1673 0.5650 -0.0961 0.089 Uiso 1 1 calc R . .
H22B H 0.1972 0.5395 -0.1404 0.089 Uiso 1 1 calc R . .
C23 C 0.1631(5) 0.7026(4) -0.1313(2) 0.0721(17) Uani 1 1 d . . .
H23A H 0.1567 0.7508 -0.1077 0.108 Uiso 1 1 calc R . .
H23B H 0.0834 0.6918 -0.1474 0.108 Uiso 1 1 calc R . .
H23C H 0.2157 0.7389 -0.1481 0.108 Uiso 1 1 calc R . .
C24 C 0.7774(3) 0.3271(3) -0.21097(10) 0.0223(7) Uani 1 1 d . . .
C25 C 0.8539(3) 0.4109(3) -0.22083(10) 0.0221(7) Uani 1 1 d . . .
C26 C 0.8721(3) 0.4034(3) -0.26217(10) 0.0219(7) Uani 1 1 d . . .
C27 C 0.8081(3) 0.3171(3) -0.28219(10) 0.0226(7) Uani 1 1 d . . .
C28 C 0.8273(3) 0.3034(3) -0.32584(9) 0.0225(7) Uani 1 1 d . . .
C29 C 0.9207(3) 0.3965(3) -0.32699(10) 0.0229(7) Uani 1 1 d . . .
C30 C 0.9774(3) 0.4258(3) -0.35920(10) 0.0266(7) Uani 1 1 d . . .
H30 H 0.9615 0.3862 -0.3844 0.032 Uiso 1 1 calc R . .
C31 C 1.0588(3) 0.5153(3) -0.35374(10) 0.0278(8) Uani 1 1 d . . .
C32 C 1.0832(3) 0.5751(3) -0.31752(10) 0.0269(7) Uani 1 1 d . . .
H32 H 1.1389 0.6359 -0.3148 0.032 Uiso 1 1 calc R . .
C33 C 1.0255(3) 0.5454(3) -0.28501(10) 0.0243(7) Uani 1 1 d . . .
H33 H 1.0414 0.5857 -0.2600 0.029 Uiso 1 1 calc R . .
C34 C 0.9444(3) 0.4561(3) -0.28983(10) 0.0213(7) Uani 1 1 d . . .
C35 C 0.7117(3) 0.3273(3) -0.35627(10) 0.0261(7) Uani 1 1 d . . .
H35A H 0.7295 0.3197 -0.3843 0.031 Uiso 1 1 calc R . .
H35B H 0.6512 0.2693 -0.3526 0.031 Uiso 1 1 calc R . .
C36 C 0.6583(3) 0.4440(3) -0.35172(12) 0.0343(9) Uani 1 1 d . . .
H36A H 0.6424 0.4524 -0.3235 0.041 Uiso 1 1 calc R . .
H36B H 0.7179 0.5021 -0.3561 0.041 Uiso 1 1 calc R . .
C37 C 0.5431(3) 0.4661(3) -0.38094(11) 0.0333(9) Uani 1 1 d . . .
H37A H 0.4824 0.4100 -0.3758 0.040 Uiso 1 1 calc R . .
H37B H 0.5581 0.4546 -0.4092 0.040 Uiso 1 1 calc R . .
C38 C 0.4925(3) 0.5843(3) -0.37754(12) 0.0365(9) Uani 1 1 d . . .
H38A H 0.5534 0.6402 -0.3827 0.044 Uiso 1 1 calc R . .
H38B H 0.4219 0.5937 -0.3991 0.044 Uiso 1 1 calc R . .
C39 C 0.4555(4) 0.6110(4) -0.33665(12) 0.0423(10) Uani 1 1 d . . .
H39A H 0.5268 0.6056 -0.3151 0.051 Uiso 1 1 calc R . .
H39B H 0.3970 0.5535 -0.3308 0.051 Uiso 1 1 calc R . .
C40 C 0.4003(4) 0.7279(4) -0.33517(15) 0.0502(12) Uani 1 1 d . . .
H40A H 0.4578 0.7853 -0.3409 0.075 Uiso 1 1 calc R . .
H40B H 0.3798 0.7410 -0.3080 0.075 Uiso 1 1 calc R . .
H40C H 0.3276 0.7327 -0.3556 0.075 Uiso 1 1 calc R . .
C41 C 0.8759(3) 0.1844(3) -0.33312(10) 0.0265(7) Uani 1 1 d . . .
H41A H 0.8127 0.1281 -0.3307 0.032 Uiso 1 1 calc R . .
H41B H 0.8926 0.1807 -0.3614 0.032 Uiso 1 1 calc R . .
C42 C 0.9897(3) 0.1505(3) -0.30412(11) 0.0301(8) Uani 1 1 d . . .
H42A H 1.0603 0.1818 -0.3144 0.036 Uiso 1 1 calc R . .
H42B H 0.9875 0.1840 -0.2770 0.036 Uiso 1 1 calc R . .
C43 C 1.0031(4) 0.0234(3) -0.29983(15) 0.0458(11) Uani 1 1 d . . .
H43A H 1.0033 -0.0097 -0.3272 0.055 Uiso 1 1 calc R . .
H43B H 0.9326 -0.0072 -0.2893 0.055 Uiso 1 1 calc R . .
C44 C 1.1157(4) -0.0148(3) -0.27186(13) 0.0375(9) Uani 1 1 d . . .
H44A H 1.1866 0.0109 -0.2833 0.045 Uiso 1 1 calc R . .
H44B H 1.1186 0.0220 -0.2450 0.045 Uiso 1 1 calc R . .
C45 C 1.1229(5) -0.1409(4) -0.2659(2) 0.089(2) Uani 1 1 d . . .
H45A H 1.1200 -0.1773 -0.2929 0.107 Uiso 1 1 calc R . .
H45B H 1.0515 -0.1662 -0.2547 0.107 Uiso 1 1 calc R . .
C46 C 1.2332(5) -0.1816(4) -0.23820(18) 0.0648(15) Uani 1 1 d . . .
H46A H 1.3045 -0.1615 -0.2499 0.097 Uiso 1 1 calc R . .
H46B H 1.2294 -0.2641 -0.2352 0.097 Uiso 1 1 calc R . .
H46C H 1.2375 -0.1459 -0.2114 0.097 Uiso 1 1 calc R . .
S1 S 0.68284(8) 0.25546(7) -0.13812(2) 0.02290(18) Uani 1 1 d . . .
S2 S 0.90687(7) 0.49843(7) -0.17970(2) 0.02136(17) Uani 1 1 d . . .
S3 S 0.72553(8) 0.23994(7) -0.25211(2) 0.02343(18) Uani 1 1 d . . .
Br1 Br 0.89543(3) 0.68204(3) 0.053555(10) 0.03075(10) Uani 1 1 d . . .
Br2 Br 1.13593(4) 0.55842(4) -0.398060(12) 0.04395(13) Uani 1 1 d . . .
 
 
_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 1.393(4) . ?
C1 C24 1.420(4) . ?
C1 S1 1.736(3) . ?
C2 C3 1.417(4) . ?
C2 S2 1.740(3) . ?
C3 C4 1.361(5) . ?
C3 C11 1.471(4) . ?
C4 C5 1.519(4) . ?
C4 S1 1.733(3) . ?
C5 C18 1.537(5) . ?
C5 C6 1.540(5) . ?
C5 C12 1.552(5) . ?
C6 C7 1.385(4) . ?
C6 C11 1.406(5) . ?
C7 C8 1.383(5) . ?
C8 C9 1.386(5) . ?
C8 Br1 1.907(3) . ?
C9 C10 1.393(5) . ?
C10 C11 1.385(5) . ?
C12 C13 1.514(5) . ?
C13 C14 1.542(5) . ?
C14 C15 1.558(6) . ?
C15 C16 1.490(6) . ?
C16 C17 1.506(6) . ?
C18 C19 1.523(5) . ?
C19 C20 1.477(5) . ?
C20 C21 1.492(6) . ?
C21 C22 1.459(6) . ?
C22 C23 1.462(7) . ?
C24 C25 1.388(5) . ?
C24 S3 1.737(3) . ?
C25 C26 1.426(4) . ?
C25 S2 1.742(3) . ?
C26 C27 1.360(4) . ?
C26 C34 1.465(5) . ?
C27 C28 1.511(4) . ?
C27 S3 1.735(3) . ?
C28 C29 1.530(5) . ?
C28 C41 1.543(5) . ?
C28 C35 1.544(5) . ?
C29 C30 1.380(5) . ?
C29 C34 1.410(4) . ?
C30 C31 1.394(5) . ?
C31 C32 1.385(5) . ?
C31 Br2 1.900(3) . ?
C32 C33 1.396(5) . ?
C33 C34 1.391(5) . ?
C35 C36 1.522(5) . ?
C36 C37 1.517(5) . ?
C37 C38 1.520(5) . ?
C38 C39 1.519(6) . ?
C39 C40 1.520(6) . ?
C41 C42 1.531(5) . ?
C42 C43 1.514(5) . ?
C43 C44 1.519(5) . ?
C44 C45 1.503(6) . ?
C45 C46 1.506(7) . ?
 
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 C24 111.9(3) . . ?
C2 C1 S1 112.1(2) . . ?
C24 C1 S1 136.0(3) . . ?
C1 C2 C3 112.1(3) . . ?
C1 C2 S2 112.8(2) . . ?
C3 C2 S2 135.1(3) . . ?
C4 C3 C2 112.2(3) . . ?
C4 C3 C11 109.0(3) . . ?
C2 C3 C11 138.7(3) . . ?
C3 C4 C5 113.4(3) . . ?
C3 C4 S1 113.5(2) . . ?
C5 C4 S1 133.0(3) . . ?
C4 C5 C18 111.5(3) . . ?
C4 C5 C6 98.8(3) . . ?
C18 C5 C6 111.9(3) . . ?
C4 C5 C12 112.8(3) . . ?
C18 C5 C12 113.0(3) . . ?
C6 C5 C12 107.9(3) . . ?
C7 C6 C11 119.8(3) . . ?
C7 C6 C5 128.2(3) . . ?
C11 C6 C5 112.0(3) . . ?
C8 C7 C6 118.1(3) . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 Br1 118.7(3) . . ?
C9 C8 Br1 118.8(3) . . ?
C8 C9 C10 119.8(3) . . ?
C11 C10 C9 118.1(3) . . ?
C10 C11 C6 121.6(3) . . ?
C10 C11 C3 131.5(3) . . ?
C6 C11 C3 106.8(3) . . ?
C13 C12 C5 116.6(3) . . ?
C12 C13 C14 110.4(3) . . ?
C13 C14 C15 111.8(3) . . ?
C16 C15 C14 114.6(4) . . ?
C15 C16 C17 112.1(4) . . ?
C19 C18 C5 114.3(3) . . ?
C20 C19 C18 116.3(3) . . ?
C19 C20 C21 116.4(4) . . ?
C22 C21 C20 121.0(4) . . ?
C21 C22 C23 118.9(5) . . ?
C25 C24 C1 112.3(3) . . ?
C25 C24 S3 112.4(2) . . ?
C1 C24 S3 135.3(3) . . ?
C24 C25 C26 112.1(3) . . ?
C24 C25 S2 112.7(2) . . ?
C26 C25 S2 135.1(3) . . ?
C27 C26 C25 111.7(3) . . ?
C27 C26 C34 108.5(3) . . ?
C25 C26 C34 139.6(3) . . ?
C26 C27 C28 113.8(3) . . ?
C26 C27 S3 113.9(2) . . ?
C28 C27 S3 132.3(2) . . ?
C27 C28 C29 98.9(2) . . ?
C27 C28 C41 111.0(3) . . ?
C29 C28 C41 112.6(3) . . ?
C27 C28 C35 111.8(3) . . ?
C29 C28 C35 111.5(3) . . ?
C41 C28 C35 110.5(3) . . ?
C30 C29 C34 120.6(3) . . ?
C30 C29 C28 127.6(3) . . ?
C34 C29 C28 111.8(3) . . ?
C29 C30 C31 118.1(3) . . ?
C32 C31 C30 122.2(3) . . ?
C32 C31 Br2 119.1(3) . . ?
C30 C31 Br2 118.6(3) . . ?
C31 C32 C33 119.6(3) . . ?
C34 C33 C32 119.0(3) . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 C26 132.5(3) . . ?
C29 C34 C26 107.0(3) . . ?
C36 C35 C28 114.1(3) . . ?
C37 C36 C35 114.0(3) . . ?
C36 C37 C38 113.9(3) . . ?
C39 C38 C37 114.7(3) . . ?
C38 C39 C40 113.1(4) . . ?
C42 C41 C28 115.1(3) . . ?
C43 C42 C41 112.4(3) . . ?
C42 C43 C44 114.4(3) . . ?
C45 C44 C43 113.3(4) . . ?
C44 C45 C46 114.7(4) . . ?
C4 S1 C1 90.12(16) . . ?
C2 S2 C25 90.26(16) . . ?
C27 S3 C24 89.89(16) . . ?
 
_diffrn_measured_fraction_theta_max    0.995
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.995
_refine_diff_density_max    1.560
_refine_diff_density_min   -0.651
_refine_diff_density_rms    0.092
 
