

data_a

 

_audit_creation_method            SHELXL-97

_chemical_name_systematic

;

 ?

;

_chemical_name_common             ?

_chemical_melting_point           ?

_chemical_formula_moiety          ?

_chemical_formula_sum

 'C41 H46 O S3'

_chemical_formula_weight          650.96

 

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'

 'S'  'S'   0.1246   0.1234

 '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                    9.3945(16)

_cell_length_b                    11.3837(19)

_cell_length_c                    18.540(3)

_cell_angle_alpha                 83.241(4)

_cell_angle_beta                  79.382(4)

_cell_angle_gamma                 67.287(3)

_cell_volume                      1795.3(5)

_cell_formula_units_Z             2

_cell_measurement_temperature     296(2)

_cell_measurement_reflns_used     856

_cell_measurement_theta_min       2.19

_cell_measurement_theta_max       16.76

 

_exptl_crystal_description        block

_exptl_crystal_colour             colorless

_exptl_crystal_size_max           0.44

_exptl_crystal_size_mid           0.35

_exptl_crystal_size_min           0.11

_exptl_crystal_density_meas       ?

_exptl_crystal_density_diffrn     1.204

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              696

_exptl_absorpt_coefficient_mu     0.237

_exptl_absorpt_correction_type    Multi-scan

_exptl_absorpt_correction_T_min   0.9028

_exptl_absorpt_correction_T_max   0.9744

_exptl_absorpt_process_details    SADABS

 

_exptl_special_details

;

 ?

;

 

_diffrn_ambient_temperature       296(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             9141

_diffrn_reflns_av_R_equivalents   0.0509

_diffrn_reflns_av_sigmaI/netI     0.1272

_diffrn_reflns_limit_h_min        -11

_diffrn_reflns_limit_h_max        9

_diffrn_reflns_limit_k_min        -13

_diffrn_reflns_limit_k_max        13

_diffrn_reflns_limit_l_min        -20

_diffrn_reflns_limit_l_max        22

_diffrn_reflns_theta_min          1.94

_diffrn_reflns_theta_max          25.00

_reflns_number_total              6253

_reflns_number_gt                 2092

_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 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)+(0.0593P)²+0.0000P] where P=(Fo²+2Fc²)/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          6253

_refine_ls_number_parameters      380

_refine_ls_number_restraints      30

_refine_ls_R_factor_all           0.2076

_refine_ls_R_factor_gt            0.0805

_refine_ls_wR_factor_ref          0.2037

_refine_ls_wR_factor_gt           0.1802

_refine_ls_goodness_of_fit_ref    1.063

_refine_ls_restrained_S_all       1.361

_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

O1 O 0.7401(7) 0.1800(5) 0.2307(3) 0.121(2) Uani 1 1 d . . .

S1 S 0.7763(2) 0.21314(17) 0.06578(11) 0.0880(7) Uani 1 1 d . . .

S2 S 1.3545(2) 0.17440(17) 0.04733(11) 0.0894(7) Uani 1 1 d . . .

S3 S 1.3161(3) 0.3535(2) 0.16245(12) 0.1094(8) Uani 1 1 d . . .

C1 C 0.8688(8) 0.2512(6) 0.1257(4) 0.073(2) Uani 1 1 d . . .

C2 C 0.8776(8) 0.2647(6) -0.0089(4) 0.077(2) Uani 1 1 d . . .

C3 C 0.9771(8) 0.3085(6) 0.0136(5) 0.083(2) Uani 1 1 d . . .

H3A H 1.0418 0.3413 -0.0193 0.100 Uiso 1 1 calc R . .

C4 C 0.9753(8) 0.3010(6) 0.0885(4) 0.0731(19) Uani 1 1 d . . .

C5 C 1.0785(10) 0.3389(7) 0.1241(4) 0.075(2) Uani 1 1 d . . .

C6 C 1.2394(10) 0.2902(6) 0.1073(4) 0.079(2) Uani 1 1 d . . .

C7 C 1.1379(12) 0.4458(7) 0.2064(4) 0.103(3) Uani 1 1 d . . .

C8 C 1.0266(10) 0.4267(7) 0.1790(4) 0.094(2) Uani 1 1 d . . .

H8A H 0.9210 0.4693 0.1955 0.113 Uiso 1 1 calc R . .

C9 C 0.8362(10) 0.2244(7) 0.2027(5) 0.095(2) Uani 1 1 d . . .

H9A H 0.8925 0.2423 0.2334 0.114 Uiso 1 1 calc R . .

C10 C 1.3688(8) 0.2645(6) -0.0364(4) 0.080(2) Uani 1 1 d . . .

C11 C 1.4040(8) 0.3731(7) -0.0388(5) 0.089(2) Uani 1 1 d . . .

H11A H 1.4168 0.3999 0.0042 0.107 Uiso 1 1 calc R . .

C12 C 1.4200(9) 0.4409(7) -0.1039(6) 0.095(3) Uani 1 1 d . . .

H12A H 1.4426 0.5137 -0.1043 0.114 Uiso 1 1 calc R . .

C13 C 1.4032(8) 0.4031(7) -0.1680(5) 0.086(2) Uani 1 1 d . . .

C14 C 1.3659(8) 0.2953(6) -0.1670(5) 0.077(2) Uani 1 1 d . . .

C15 C 1.3492(7) 0.2235(6) -0.1006(4) 0.0714(19) Uani 1 1 d . . .

C16 C 1.3094(8) 0.1141(6) -0.1031(4) 0.086(2) Uani 1 1 d . . .

H16A H 1.2973 0.0661 -0.0599 0.103 Uiso 1 1 calc R . .

C17 C 1.2895(9) 0.0797(7) -0.1658(5) 0.093(2) Uani 1 1 d . . .

H17A H 1.2661 0.0073 -0.1653 0.112 Uiso 1 1 calc R . .

C18 C 1.3030(9) 0.1497(8) -0.2319(5) 0.093(2) Uani 1 1 d . . .

C19 C 1.3448(9) 0.2572(7) -0.2332(5) 0.089(2) Uani 1 1 d . . .

C20 C 1.3598(10) 0.3283(9) -0.3001(6) 0.105(3) Uani 1 1 d . . .

C21 C 1.3355(12) 0.2886(11) -0.3631(6) 0.134(4) Uani 1 1 d . . .

H21A H 1.3463 0.3338 -0.4075 0.161 Uiso 1 1 calc R . .

C22 C 1.2956(12) 0.1842(12) -0.3613(6) 0.141(4) Uani 1 1 d . . .

H22A H 1.2785 0.1612 -0.4045 0.170 Uiso 1 1 calc R . .

C23 C 1.2803(11) 0.1122(9) -0.2969(6) 0.126(3) Uani 1 1 d . . .

H23A H 1.2555 0.0405 -0.2967 0.151 Uiso 1 1 calc R . .

C24 C 1.4205(11) 0.4735(8) -0.2357(6) 0.116(3) Uani 1 1 d . . .

H24A H 1.4461 0.5449 -0.2366 0.139 Uiso 1 1 calc R . .

C25 C 1.4004(11) 0.4382(9) -0.2970(6) 0.120(3) Uani 1 1 d . . .

H25A H 1.4127 0.4860 -0.3403 0.144 Uiso 1 1 calc R . .

C26 C 0.8540(9) 0.2582(7) -0.0847(4) 0.094(2) Uani 1 1 d . . .

H26A H 0.9442 0.2635 -0.1180 0.113 Uiso 1 1 calc R . .

H26B H 0.7642 0.3327 -0.0955 0.113 Uiso 1 1 calc R . .

C27 C 0.8293(9) 0.1411(7) -0.1010(4) 0.091(2) Uani 1 1 d . . .

H27A H 0.7348 0.1378 -0.0707 0.109 Uiso 1 1 calc R . .

H27B H 0.9161 0.0654 -0.0885 0.109 Uiso 1 1 calc R . .

C28 C 0.8158(9) 0.1417(7) -0.1813(4) 0.100(2) Uani 1 1 d . . .

H28A H 0.7362 0.2219 -0.1945 0.120 Uiso 1 1 calc R . .

H28B H 0.9141 0.1377 -0.2108 0.120 Uiso 1 1 calc R . .

C29 C 0.7765(9) 0.0358(6) -0.2006(4) 0.096(2) Uani 1 1 d . . .

H29A H 0.6753 0.0422 -0.1735 0.116 Uiso 1 1 calc R . .

H29B H 0.8530 -0.0448 -0.1855 0.116 Uiso 1 1 calc R . .

C30 C 0.7726(10) 0.0362(7) -0.2821(4) 0.112(3) Uani 1 1 d . . .

H30A H 0.6988 0.1183 -0.2971 0.135 Uiso 1 1 calc R . .

H30B H 0.8748 0.0279 -0.3087 0.135 Uiso 1 1 calc R . .

C31 C 0.7295(11) -0.0652(8) -0.3042(5) 0.129(3) Uani 1 1 d . . .

H31A H 0.6294 -0.0601 -0.2762 0.154 Uiso 1 1 calc R . .

H31B H 0.8065 -0.1478 -0.2922 0.154 Uiso 1 1 calc R . .

C32 C 0.7191(15) -0.0554(11) -0.3862(5) 0.188(5) Uani 1 1 d U . .

H32A H 0.6473 0.0291 -0.3990 0.225 Uiso 1 1 calc R . .

H32B H 0.8210 -0.0669 -0.4143 0.225 Uiso 1 1 calc R . .

C33 C 0.6657(19) -0.1512(13) -0.4057(7) 0.272(8) Uani 1 1 d U . .

H33A H 0.6586 -0.1411 -0.4573 0.408 Uiso 1 1 calc R . .

H33B H 0.5649 -0.1402 -0.3779 0.408 Uiso 1 1 calc R . .

H33C H 0.7386 -0.2350 -0.3948 0.408 Uiso 1 1 calc R . .

C34 C 1.1183(12) 0.5386(7) 0.2615(5) 0.159(4) Uani 1 1 d GD . .

H34A H 1.1824 0.5875 0.2412 0.191 Uiso 1 1 calc R . .

H34B H 1.0104 0.5976 0.2673 0.191 Uiso 1 1 calc R . .

C35 C 1.1548(10) 0.4898(6) 0.3314(5) 0.225(7) Uani 1 1 d GD . .

H35A H 1.2636 0.4332 0.3275 0.270 Uiso 1 1 calc R . .

H35B H 1.0914 0.4411 0.3533 0.270 Uiso 1 1 calc R . .

C36 C 1.1244(7) 0.6001(5) 0.3809(4) 0.251(8) Uani 1 1 d GDU . .

H36A H 1.1536 0.6666 0.3523 0.301 Uiso 1 1 calc R . .

H36B H 1.0145 0.6365 0.4009 0.301 Uiso 1 1 calc R . .

C37 C 1.2124(11) 0.5518(5) 0.4371(4) 0.333(11) Uani 1 1 d GDU . .

H37A H 1.3213 0.5368 0.4190 0.400 Uiso 1 1 calc R . .

H37B H 1.2043 0.4718 0.4575 0.400 Uiso 1 1 calc R . .

C38 C 1.1493(9) 0.6489(9) 0.4944(4) 0.343(8) Uani 1 1 d GDU . .

H38A H 1.0610 0.7206 0.4794 0.412 Uiso 1 1 calc R . .

H38B H 1.1138 0.6116 0.5405 0.412 Uiso 1 1 calc R . .

C39 C 1.2681(8) 0.6915(7) 0.5041(4) 0.349(7) Uiso 1 1 d GDU . .

H39A H 1.2808 0.7512 0.4639 0.418 Uiso 1 1 calc R . .

H39B H 1.3666 0.6196 0.5039 0.418 Uiso 1 1 calc R . .

C40 C 1.2240(10) 0.7560(9) 0.5766(4) 0.383(8) Uani 1 1 d GDU . .

H40A H 1.1123 0.7832 0.5925 0.460 Uiso 1 1 calc R . .

H40B H 1.2767 0.6967 0.6141 0.460 Uiso 1 1 calc R . .

C41 C 1.2683(16) 0.8613(11) 0.5666(5) 0.372(9) Uiso 1 1 d GDU . .

H41A H 1.2407 0.9032 0.6120 0.558 Uiso 1 1 calc R . .

H41B H 1.2155 0.9196 0.5296 0.558 Uiso 1 1 calc R . .

H41C H 1.3791 0.8335 0.5514 0.558 Uiso 1 1 calc R . .

 


 

_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

O1 C9 1.208(8) . ?

S1 C2 1.710(7) . ?

S1 C1 1.715(6) . ?

S2 C6 1.716(7) . ?

S2 C10 1.770(7) . ?

S3 C7 1.706(9) . ?

S3 C6 1.711(7) . ?

C1 C4 1.374(8) . ?

C1 C9 1.426(9) . ?

C2 C3 1.360(8) . ?

C2 C26 1.476(8) . ?

C3 C4 1.379(8) . ?

C3 H3A 0.9300 . ?

C4 C5 1.480(9) . ?

C5 C6 1.381(9) . ?

C5 C8 1.397(9) . ?

C7 C8 1.340(9) . ?

C7 C34 1.493(9) . ?

C8 H8A 0.9300 . ?

C9 H9A 0.9300 . ?

C10 C11 1.392(8) . ?

C10 C15 1.396(8) . ?

C11 C12 1.370(9) . ?

C11 H11A 0.9300 . ?

C12 C13 1.366(9) . ?

C12 H12A 0.9300 . ?

C13 C14 1.398(9) . ?

C13 C24 1.426(10) . ?

C14 C15 1.414(8) . ?

C14 C19 1.420(9) . ?

C15 C16 1.439(8) . ?

C16 C17 1.336(8) . ?

C16 H16A 0.9300 . ?

C17 C18 1.394(9) . ?

C17 H17A 0.9300 . ?

C18 C23 1.403(10) . ?

C18 C19 1.419(9) . ?

C19 C20 1.415(10) . ?

C20 C21 1.385(11) . ?

C20 C25 1.452(11) . ?

C21 C22 1.373(11) . ?

C21 H21A 0.9300 . ?

C22 C23 1.384(11) . ?

C22 H22A 0.9300 . ?

C23 H23A 0.9300 . ?

C24 C25 1.316(10) . ?

C24 H24A 0.9300 . ?

C25 H25A 0.9300 . ?

C26 C27 1.511(8) . ?

C26 H26A 0.9700 . ?

C26 H26B 0.9700 . ?

C27 C28 1.518(8) . ?

C27 H27A 0.9700 . ?

C27 H27B 0.9700 . ?

C28 C29 1.487(8) . ?

C28 H28A 0.9700 . ?

C28 H28B 0.9700 . ?

C29 C30 1.517(8) . ?

C29 H29A 0.9700 . ?

C29 H29B 0.9700 . ?

C30 C31 1.483(9) . ?

C30 H30A 0.9700 . ?

C30 H30B 0.9700 . ?

C31 C32 1.529(11) . ?

C31 H31A 0.9700 . ?

C31 H31B 0.9700 . ?

C32 C33 1.468(13) . ?

C32 H32A 0.9700 . ?

C32 H32B 0.9700 . ?

C33 H33A 0.9600 . ?

C33 H33B 0.9600 . ?

C33 H33C 0.9600 . ?

C34 C35 1.397(2) . ?

C34 H34A 0.9700 . ?

C34 H34B 0.9700 . ?

C35 C36 1.548(3) . ?

C35 H35A 0.9700 . ?

C35 H35B 0.9700 . ?

C36 C37 1.379(2) . ?

C36 H36A 0.9700 . ?

C36 H36B 0.9700 . ?

C37 C38 1.498(2) . ?

C37 H37A 0.9700 . ?

C37 H37B 0.9700 . ?

C38 C39 1.423(2) . ?

C38 H38A 0.9700 . ?

C38 H38B 0.9700 . ?

C39 C40 1.519(3) . ?

C39 H39A 0.9700 . ?

C39 H39B 0.9700 . ?

C40 C41 1.395(2) . ?

C40 H40A 0.9700 . ?

C40 H40B 0.9700 . ?

C41 H41A 0.9600 . ?

C41 H41B 0.9600 . ?

C41 H41C 0.9600 . ?

 

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 S1 C1 92.4(4) . . ?

C6 S2 C10 102.3(3) . . ?

C7 S3 C6 93.9(4) . . ?

C4 C1 C9 128.8(7) . . ?

C4 C1 S1 110.8(6) . . ?

C9 C1 S1 120.3(5) . . ?

C3 C2 C26 128.3(7) . . ?

C3 C2 S1 109.7(6) . . ?

C26 C2 S1 122.0(6) . . ?

C2 C3 C4 115.3(7) . . ?

C2 C3 H3A 122.3 . . ?

C4 C3 H3A 122.3 . . ?

C1 C4 C3 111.8(7) . . ?

C1 C4 C5 124.3(7) . . ?

C3 C4 C5 123.9(7) . . ?

C6 C5 C8 111.6(7) . . ?

C6 C5 C4 123.8(7) . . ?

C8 C5 C4 124.6(8) . . ?

C5 C6 S3 109.5(6) . . ?

C5 C6 S2 128.0(6) . . ?

S3 C6 S2 122.3(5) . . ?

C8 C7 C34 128.2(9) . . ?

C8 C7 S3 108.9(6) . . ?

C34 C7 S3 122.8(7) . . ?

C7 C8 C5 116.1(8) . . ?

C7 C8 H8A 122.0 . . ?

C5 C8 H8A 122.0 . . ?

O1 C9 C1 124.1(8) . . ?

O1 C9 H9A 117.9 . . ?

C1 C9 H9A 117.9 . . ?

C11 C10 C15 120.1(7) . . ?

C11 C10 S2 120.5(7) . . ?

C15 C10 S2 119.4(5) . . ?

C12 C11 C10 120.8(7) . . ?

C12 C11 H11A 119.6 . . ?

C10 C11 H11A 119.6 . . ?

C13 C12 C11 120.9(7) . . ?

C13 C12 H12A 119.6 . . ?

C11 C12 H12A 119.6 . . ?

C12 C13 C14 119.5(8) . . ?

C12 C13 C24 120.9(8) . . ?

C14 C13 C24 119.6(9) . . ?

C13 C14 C15 120.7(8) . . ?

C13 C14 C19 119.8(8) . . ?

C15 C14 C19 119.6(7) . . ?

C10 C15 C14 118.1(6) . . ?

C10 C15 C16 123.9(7) . . ?

C14 C15 C16 118.0(7) . . ?

C17 C16 C15 121.7(7) . . ?

C17 C16 H16A 119.1 . . ?

C15 C16 H16A 119.1 . . ?

C16 C17 C18 121.6(7) . . ?

C16 C17 H17A 119.2 . . ?

C18 C17 H17A 119.2 . . ?

C17 C18 C23 120.5(8) . . ?

C17 C18 C19 119.3(8) . . ?

C23 C18 C19 120.2(8) . . ?

C20 C19 C18 119.7(9) . . ?

C20 C19 C14 120.5(8) . . ?

C18 C19 C14 119.8(8) . . ?

C21 C20 C19 118.4(9) . . ?

C21 C20 C25 125.1(10) . . ?

C19 C20 C25 116.5(9) . . ?

C22 C21 C20 121.6(9) . . ?

C22 C21 H21A 119.2 . . ?

C20 C21 H21A 119.2 . . ?

C21 C22 C23 121.7(10) . . ?

C21 C22 H22A 119.2 . . ?

C23 C22 H22A 119.2 . . ?

C22 C23 C18 118.5(9) . . ?

C22 C23 H23A 120.8 . . ?

C18 C23 H23A 120.8 . . ?

C25 C24 C13 120.5(9) . . ?

C25 C24 H24A 119.8 . . ?

C13 C24 H24A 119.8 . . ?

C24 C25 C20 123.1(9) . . ?

C24 C25 H25A 118.4 . . ?

C20 C25 H25A 118.4 . . ?

C2 C26 C27 116.4(6) . . ?

C2 C26 H26A 108.2 . . ?

C27 C26 H26A 108.2 . . ?

C2 C26 H26B 108.2 . . ?

C27 C26 H26B 108.2 . . ?

H26A C26 H26B 107.4 . . ?

C26 C27 C28 111.5(6) . . ?

C26 C27 H27A 109.3 . . ?

C28 C27 H27A 109.3 . . ?

C26 C27 H27B 109.3 . . ?

C28 C27 H27B 109.3 . . ?

H27A C27 H27B 108.0 . . ?

C29 C28 C27 114.9(6) . . ?

C29 C28 H28A 108.5 . . ?

C27 C28 H28A 108.5 . . ?

C29 C28 H28B 108.5 . . ?

C27 C28 H28B 108.5 . . ?

H28A C28 H28B 107.5 . . ?

C28 C29 C30 113.0(6) . . ?

C28 C29 H29A 109.0 . . ?

C30 C29 H29A 109.0 . . ?

C28 C29 H29B 109.0 . . ?

C30 C29 H29B 109.0 . . ?

H29A C29 H29B 107.8 . . ?

C31 C30 C29 115.4(7) . . ?

C31 C30 H30A 108.4 . . ?

C29 C30 H30A 108.4 . . ?

C31 C30 H30B 108.4 . . ?

C29 C30 H30B 108.4 . . ?

H30A C30 H30B 107.5 . . ?

C30 C31 C32 112.9(8) . . ?

C30 C31 H31A 109.0 . . ?

C32 C31 H31A 109.0 . . ?

C30 C31 H31B 109.0 . . ?

C32 C31 H31B 109.0 . . ?

H31A C31 H31B 107.8 . . ?

C33 C32 C31 111.8(10) . . ?

C33 C32 H32A 109.2 . . ?

C31 C32 H32A 109.2 . . ?

C33 C32 H32B 109.2 . . ?

C31 C32 H32B 109.2 . . ?

H32A C32 H32B 107.9 . . ?

C32 C33 H33A 109.5 . . ?

C32 C33 H33B 109.5 . . ?

H33A C33 H33B 109.5 . . ?

C32 C33 H33C 109.5 . . ?

H33A C33 H33C 109.5 . . ?

H33B C33 H33C 109.5 . . ?

C35 C34 C7 117.7(5) . . ?

C35 C34 H34A 107.9 . . ?

C7 C34 H34A 107.9 . . ?

C35 C34 H34B 107.9 . . ?

C7 C34 H34B 107.9 . . ?

H34A C34 H34B 107.2 . . ?

C34 C35 C36 110.1 . . ?

C34 C35 H35A 109.6 . . ?

C36 C35 H35A 109.6 . . ?

C34 C35 H35B 109.6 . . ?

C36 C35 H35B 109.6 . . ?

H35A C35 H35B 108.2 . . ?

C37 C36 C35 108.3 . . ?

C37 C36 H36A 110.0 . . ?

C35 C36 H36A 110.0 . . ?

C37 C36 H36B 110.0 . . ?

C35 C36 H36B 110.0 . . ?

H36A C36 H36B 108.4 . . ?

C36 C37 C38 107.0 . . ?

C36 C37 H37A 110.3 . . ?

C38 C37 H37A 110.3 . . ?

C36 C37 H37B 110.3 . . ?

C38 C37 H37B 110.3 . . ?

H37A C37 H37B 108.6 . . ?

C39 C38 C37 109.6 . . ?

C39 C38 H38A 109.8 . . ?

C37 C38 H38A 109.8 . . ?

C39 C38 H38B 109.8 . . ?

C37 C38 H38B 109.8 . . ?

H38A C38 H38B 108.2 . . ?

C38 C39 C40 109.7 . . ?

C38 C39 H39A 109.7 . . ?

C40 C39 H39A 109.7 . . ?

C38 C39 H39B 109.7 . . ?

C40 C39 H39B 109.7 . . ?

H39A C39 H39B 108.2 . . ?

C41 C40 C39 108.6 . . ?

C41 C40 H40A 110.0 . . ?

C39 C40 H40A 110.0 . . ?

C41 C40 H40B 110.0 . . ?

C39 C40 H40B 110.0 . . ?

H40A C40 H40B 108.4 . . ?

C40 C41 H41A 109.5 . . ?

C40 C41 H41B 109.5 . . ?

H41A C41 H41B 109.5 . . ?

C40 C41 H41C 109.5 . . ?

H41A C41 H41C 109.5 . . ?

H41B C41 H41C 109.5 . . ?

 

_diffrn_measured_fraction_theta_max    0.989

_diffrn_reflns_theta_full              25.00

_diffrn_measured_fraction_theta_full   0.989

_refine_diff_density_max    0.431

_refine_diff_density_min   -0.326

_refine_diff_density_rms    0.052

