# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

data_publication_text
_publ_requested_journal          CrystEngComm
_publ_contact_author_name        'Lodochnikova O.A.'
_publ_contact_author_address     
'A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan'
_publ_contact_author_email       lod_olga@mail.ru
_publ_contact_author_phone       (843)2319168
_publ_contact_author_fax         (843)2725322
loop_
_publ_author_name
_publ_author_address
'Lodochnikova O.A., O.A.'
'A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan'
'Startseva, V.A.' 'Kazan State Medical University, 420012 Kazan'
'Nikitina, L.E.' 'Kazan State Medical University, 420012 Kazan'
'Klimovitskii, A.E.' 'Kazan (Volga region) Federal University, Razan'
'Bodrov, A.E.' 'Kazan State Medical University, 420012 Kazan'
'Litvinov, I.A.'
'A. E. Arbuzov Institute of Organic and Physical Chemistry, Kazan'
'Klimovitskii, E.N.' 'Kazan (Volga region) Federal University, Kazan'


data_klim5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
2-({((1S,2R,5S)-6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methyl}sulfonyl)ethanol
_chemical_name_common            ?
_chemical_formula_moiety         'C12 H22 O3 S'
_chemical_formula_sum            'C12 H22 O3 S'
_chemical_melting_point          342

_exptl_crystal_description       plates
_exptl_crystal_colour            colorless

_diffrn_ambient_temperature      296(2)
_chemical_formula_weight         246.36

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           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_int_tables_number      4
_chemical_absolute_configuration rmad

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

_cell_length_a                   13.982(3)
_cell_length_b                   6.4735(15)
_cell_length_c                   15.002(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.430(3)
_cell_angle_gamma                90.00
_cell_volume                     1335.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9331
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11312
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.99
_reflns_number_total             5957
_reflns_number_gt                3167
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ' Direct_methods_(SIR,_Burla_et_al.,_1989)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'PLATON for Windows (Farrugia, 1998)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'


_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)+(0.0842P)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    mixed
_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   0.02(11)
_refine_ls_number_reflns         5957
_refine_ls_number_parameters     294
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1743
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.007

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
H1B H 0.8470(18) 0.081(5) 0.562(2) 0.050 Uiso 1 1 d D . .
S1A S 0.65320(9) -0.14995(16) 0.58245(8) 0.0438(4) Uani 1 1 d . . .
S1B S 0.84610(9) 0.59777(16) 0.42272(9) 0.0460(4) Uani 1 1 d . . .
O2B O 0.8675(3) 0.8016(6) 0.3999(2) 0.0672(12) Uani 1 1 d . . .
O3A O 0.6322(2) -0.3578(5) 0.6086(2) 0.0589(11) Uani 1 1 d . . .
O1B O 0.8859(3) 0.1884(6) 0.5381(3) 0.0693(12) Uani 1 1 d D . .
O1A O 0.6149(3) 0.2542(6) 0.4595(3) 0.0630(11) Uani 1 1 d . . .
O3B O 0.7436(2) 0.5465(6) 0.4140(2) 0.0559(10) Uani 1 1 d . . .
O2A O 0.7538(2) -0.0972(5) 0.5909(2) 0.0551(10) Uani 1 1 d D . .
C2B C 0.8395(5) 0.4299(12) 0.2542(5) 0.089(2) Uani 1 1 d . . .
H2B H 0.7808 0.5132 0.2528 0.107 Uiso 1 1 calc R . .
C12B C 0.8675(4) 0.3681(9) 0.5814(3) 0.0527(14) Uani 1 1 d . . .
H12A H 0.8986 0.3621 0.6446 0.063 Uiso 1 1 calc R . .
H12B H 0.7980 0.3833 0.5788 0.063 Uiso 1 1 calc R . .
C12A C 0.6337(4) 0.0581(10) 0.4195(3) 0.0554(16) Uani 1 1 d . . .
H12C H 0.7032 0.0400 0.4230 0.066 Uiso 1 1 calc R . .
H12D H 0.6030 0.0556 0.3562 0.066 Uiso 1 1 calc R . .
C11A C 0.5949(3) -0.1113(8) 0.4685(4) 0.0497(14) Uani 1 1 d . . .
H11A H 0.5991 -0.2387 0.4354 0.060 Uiso 1 1 calc R . .
H11B H 0.5265 -0.0846 0.4680 0.060 Uiso 1 1 calc R . .
C11B C 0.9061(3) 0.5519(8) 0.5360(3) 0.0482(14) Uani 1 1 d . . .
H11C H 0.9747 0.5304 0.5360 0.058 Uiso 1 1 calc R . .
H11D H 0.9001 0.6745 0.5717 0.058 Uiso 1 1 calc R . .
C2A C 0.6529(3) 0.0695(8) 0.7417(3) 0.0419(12) Uani 1 1 d . . .
H2A H 0.7177 0.1163 0.7342 0.050 Uiso 1 1 calc R . .
C10B C 0.8978(4) 0.4257(10) 0.3556(4) 0.072(2) Uani 1 1 d . . .
H10A H 0.9651 0.4633 0.3564 0.087 Uiso 1 1 calc R . .
H10B H 0.8966 0.2871 0.3799 0.087 Uiso 1 1 calc R . .
C10A C 0.5963(3) 0.0287(8) 0.6457(3) 0.0430(12) Uani 1 1 d . . .
H10C H 0.5878 0.1586 0.6130 0.052 Uiso 1 1 calc R . .
H10D H 0.5323 -0.0230 0.6501 0.052 Uiso 1 1 calc R . .
C4A C 0.6557(6) -0.0855(11) 0.9033(5) 0.1079(19) Uani 1 1 d . . .
H4A1 H 0.6115 -0.1888 0.9194 0.130 Uiso 1 1 calc R . .
H4A2 H 0.7178 -0.1017 0.9436 0.130 Uiso 1 1 calc R . .
C1A C 0.6070(4) 0.2513(8) 0.7856(3) 0.0560(12) Uani 1 1 d . . .
H1C H 0.5907 0.3727 0.7467 0.067 Uiso 1 1 calc R . .
C6A C 0.5289(4) 0.1843(8) 0.8390(4) 0.0630(16) Uani 1 1 d . . .
C5A C 0.6149(5) 0.1311(9) 0.9160(4) 0.0749(19) Uani 1 1 d . . .
H5A H 0.6022 0.1577 0.9771 0.090 Uiso 1 1 calc R . .
C9A C 0.4538(4) 0.0159(11) 0.8026(4) 0.0874(18) Uani 1 1 d . . .
H9A1 H 0.4120 0.0654 0.7489 0.131 Uiso 1 1 calc R . .
H9A2 H 0.4156 -0.0163 0.8478 0.131 Uiso 1 1 calc R . .
H9A3 H 0.4870 -0.1061 0.7883 0.131 Uiso 1 1 calc R . .
C5B C 0.8898(6) 0.3353(13) 0.0875(4) 0.110(3) Uani 1 1 d . . .
H5B H 0.9048 0.3066 0.0274 0.132 Uiso 1 1 calc R . .
C7B C 0.8342(5) 0.5224(11) 0.0966(3) 0.0797(19) Uani 1 1 d . . .
H7B1 H 0.7652 0.5003 0.0941 0.096 Uiso 1 1 calc R . .
H7B2 H 0.8465 0.6359 0.0580 0.096 Uiso 1 1 calc R . .
C4B C 0.8295(6) 0.1549(12) 0.1323(5) 0.1079(19) Uani 1 1 d . . .
H4B1 H 0.7689 0.1279 0.0910 0.130 Uiso 1 1 calc R . .
H4B2 H 0.8674 0.0285 0.1376 0.130 Uiso 1 1 calc R . .
C1B C 0.8980(5) 0.5276(11) 0.1974(4) 0.101(2) Uani 1 1 d . . .
H1D H 0.9257 0.6620 0.2183 0.121 Uiso 1 1 calc R . .
C3A C 0.6695(4) -0.1221(8) 0.8038(3) 0.0616(14) Uani 1 1 d . . .
H3A1 H 0.7351 -0.1722 0.8048 0.074 Uiso 1 1 calc R . .
H3A2 H 0.6250 -0.2298 0.7776 0.074 Uiso 1 1 calc R . .
C8A C 0.4703(5) 0.3718(10) 0.8639(4) 0.100(2) Uani 1 1 d . . .
H8A1 H 0.5144 0.4776 0.8908 0.149 Uiso 1 1 calc R . .
H8A2 H 0.4302 0.3293 0.9062 0.149 Uiso 1 1 calc R . .
H8A3 H 0.4300 0.4248 0.8102 0.149 Uiso 1 1 calc R . .
C7A C 0.6759(5) 0.2952(11) 0.8809(4) 0.0825(19) Uani 1 1 d . . .
H7A1 H 0.7435 0.2577 0.8835 0.099 Uiso 1 1 calc R . .
H7A2 H 0.6695 0.4324 0.9051 0.099 Uiso 1 1 calc R . .
C3B C 0.8075(6) 0.2057(15) 0.2204(5) 0.135(3) Uani 1 1 d . . .
H3B1 H 0.8396 0.1066 0.2643 0.162 Uiso 1 1 calc R . .
H3B2 H 0.7380 0.1921 0.2179 0.162 Uiso 1 1 calc R . .
C9B C 1.0256(6) 0.222(2) 0.2192(6) 0.164(4) Uani 1 1 d . . .
H9B1 H 0.9820 0.1368 0.2456 0.247 Uiso 1 1 calc R . .
H9B2 H 1.0684 0.2940 0.2664 0.247 Uiso 1 1 calc R . .
H9B3 H 1.0631 0.1374 0.1859 0.247 Uiso 1 1 calc R . .
C6B C 0.9707(5) 0.3692(18) 0.1592(5) 0.128(4) Uani 1 1 d . . .
C8B C 1.0377(6) 0.515(2) 0.1167(5) 0.199(6) Uani 1 1 d . . .
H8B1 H 1.0721 0.4372 0.0782 0.298 Uiso 1 1 calc R . .
H8B2 H 1.0835 0.5796 0.1640 0.298 Uiso 1 1 calc R . .
H8B3 H 0.9991 0.6195 0.0816 0.298 Uiso 1 1 calc R . .
H1A H 0.663(4) 0.342(8) 0.454(4) 0.075(18) Uiso 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
S1A O2A 1.431(3) . ?
S1A O3A 1.446(4) . ?
S1A C10A 1.773(4) . ?
S1A C11A 1.773(5) . ?
S1B O2B 1.409(4) . ?
S1B O3B 1.454(3) . ?
S1B C10B 1.744(5) . ?
S1B C11B 1.778(5) . ?
O1B C12B 1.380(6) . ?
O1B H1B 0.987(5) . ?
O1A C12A 1.448(7) . ?
O1A H1A 0.90(5) . ?
C2B C1B 1.431(9) . ?
C2B C3B 1.575(11) . ?
C2B C10B 1.591(8) . ?
C2B H2B 0.9800 . ?
C12B C11B 1.518(7) . ?
C12B H12A 0.9700 . ?
C12B H12B 0.9700 . ?
C12A C11A 1.477(7) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C2A C10A 1.535(6) . ?
C2A C3A 1.544(6) . ?
C2A C1A 1.544(7) . ?
C2A H2A 0.9800 . ?
C10B H10A 0.9700 . ?
C10B H10B 0.9700 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C4A C5A 1.539(9) . ?
C4A C3A 1.556(8) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C1A C6A 1.529(7) . ?
C1A C7A 1.598(7) . ?
C1A H1C 0.9800 . ?
C6A C9A 1.544(8) . ?
C6A C8A 1.548(7) . ?
C6A C5A 1.548(8) . ?
C5A C7A 1.514(8) . ?
C5A H5A 0.9800 . ?
C9A H9A1 0.9600 . ?
C9A H9A2 0.9600 . ?
C9A H9A3 0.9600 . ?
C5B C6B 1.430(10) . ?
C5B C7B 1.459(9) . ?
C5B C4B 1.653(10) . ?
C5B H5B 0.9800 . ?
C7B C1B 1.611(8) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C4B C3B 1.448(9) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C1B C6B 1.620(10) . ?
C1B H1D 0.9800 . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C9B C6B 1.433(12) . ?
C9B H9B1 0.9600 . ?
C9B H9B2 0.9600 . ?
C9B H9B3 0.9600 . ?
C6B C8B 1.547(12) . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 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
O2A S1A O3A 116.2(2) . . ?
O2A S1A C10A 109.0(2) . . ?
O3A S1A C10A 109.2(2) . . ?
O2A S1A C11A 109.0(2) . . ?
O3A S1A C11A 108.2(2) . . ?
C10A S1A C11A 104.6(2) . . ?
O2B S1B O3B 116.2(2) . . ?
O2B S1B C10B 109.2(3) . . ?
O3B S1B C10B 107.9(3) . . ?
O2B S1B C11B 107.7(2) . . ?
O3B S1B C11B 109.6(2) . . ?
C10B S1B C11B 105.8(3) . . ?
C12B O1B H1B 105(2) . . ?
C12A O1A H1A 109(3) . . ?
C1B C2B C3B 112.1(6) . . ?
C1B C2B C10B 109.1(6) . . ?
C3B C2B C10B 111.0(6) . . ?
C1B C2B H2B 108.2 . . ?
C3B C2B H2B 108.2 . . ?
C10B C2B H2B 108.2 . . ?
O1B C12B C11B 109.7(4) . . ?
O1B C12B H12A 109.7 . . ?
C11B C12B H12A 109.7 . . ?
O1B C12B H12B 109.7 . . ?
C11B C12B H12B 109.7 . . ?
H12A C12B H12B 108.2 . . ?
O1A C12A C11A 109.5(4) . . ?
O1A C12A H12C 109.8 . . ?
C11A C12A H12C 109.8 . . ?
O1A C12A H12D 109.8 . . ?
C11A C12A H12D 109.8 . . ?
H12C C12A H12D 108.2 . . ?
C12A C11A S1A 116.0(4) . . ?
C12A C11A H11A 108.3 . . ?
S1A C11A H11A 108.3 . . ?
C12A C11A H11B 108.3 . . ?
S1A C11A H11B 108.3 . . ?
H11A C11A H11B 107.4 . . ?
C12B C11B S1B 114.5(4) . . ?
C12B C11B H11C 108.6 . . ?
S1B C11B H11C 108.6 . . ?
C12B C11B H11D 108.6 . . ?
S1B C11B H11D 108.6 . . ?
H11C C11B H11D 107.6 . . ?
C10A C2A C3A 115.1(4) . . ?
C10A C2A C1A 110.4(4) . . ?
C3A C2A C1A 112.5(4) . . ?
C10A C2A H2A 106.0 . . ?
C3A C2A H2A 106.0 . . ?
C1A C2A H2A 106.0 . . ?
C2B C10B S1B 110.3(4) . . ?
C2B C10B H10A 109.6 . . ?
S1B C10B H10A 109.6 . . ?
C2B C10B H10B 109.6 . . ?
S1B C10B H10B 109.6 . . ?
H10A C10B H10B 108.1 . . ?
C2A C10A S1A 114.2(3) . . ?
C2A C10A H10C 108.7 . . ?
S1A C10A H10C 108.7 . . ?
C2A C10A H10D 108.7 . . ?
S1A C10A H10D 108.7 . . ?
H10C C10A H10D 107.6 . . ?
C5A C4A C3A 111.8(6) . . ?
C5A C4A H4A1 109.3 . . ?
C3A C4A H4A1 109.3 . . ?
C5A C4A H4A2 109.3 . . ?
C3A C4A H4A2 109.3 . . ?
H4A1 C4A H4A2 107.9 . . ?
C6A C1A C2A 113.5(4) . . ?
C6A C1A C7A 87.3(4) . . ?
C2A C1A C7A 106.7(4) . . ?
C6A C1A H1C 115.3 . . ?
C2A C1A H1C 115.3 . . ?
C7A C1A H1C 115.3 . . ?
C1A C6A C9A 121.3(4) . . ?
C1A C6A C8A 111.3(5) . . ?
C9A C6A C8A 106.4(5) . . ?
C1A C6A C5A 85.5(4) . . ?
C9A C6A C5A 119.6(5) . . ?
C8A C6A C5A 111.6(5) . . ?
C7A C5A C4A 110.6(6) . . ?
C7A C5A C6A 89.7(4) . . ?
C4A C5A C6A 111.4(5) . . ?
C7A C5A H5A 114.2 . . ?
C4A C5A H5A 114.3 . . ?
C6A C5A H5A 114.3 . . ?
C6A C9A H9A1 109.5 . . ?
C6A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C6A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C6B C5B C7B 99.4(7) . . ?
C6B C5B C4B 101.3(6) . . ?
C7B C5B C4B 103.2(5) . . ?
C6B C5B H5B 116.7 . . ?
C7B C5B H5B 116.7 . . ?
C4B C5B H5B 116.8 . . ?
C5B C7B C1B 83.8(5) . . ?
C5B C7B H7B1 114.7 . . ?
C1B C7B H7B1 114.7 . . ?
C5B C7B H7B2 114.7 . . ?
C1B C7B H7B2 114.7 . . ?
H7B1 C7B H7B2 111.8 . . ?
C3B C4B C5B 114.8(6) . . ?
C3B C4B H4B1 108.6 . . ?
C5B C4B H4B1 108.6 . . ?
C3B C4B H4B2 108.6 . . ?
C5B C4B H4B2 108.6 . . ?
H4B1 C4B H4B2 107.6 . . ?
C2B C1B C7B 105.7(6) . . ?
C2B C1B C6B 113.2(6) . . ?
C7B C1B C6B 86.1(5) . . ?
C2B C1B H1D 116.0 . . ?
C7B C1B H1D 116.0 . . ?
C6B C1B H1D 116.0 . . ?
C2A C3A C4A 115.2(5) . . ?
C2A C3A H3A1 108.5 . . ?
C4A C3A H3A1 108.5 . . ?
C2A C3A H3A2 108.5 . . ?
C4A C3A H3A2 108.5 . . ?
H3A1 C3A H3A2 107.5 . . ?
C6A C8A H8A1 109.5 . . ?
C6A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C6A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C5A C7A C1A 84.3(4) . . ?
C5A C7A H7A1 114.6 . . ?
C1A C7A H7A1 114.6 . . ?
C5A C7A H7A2 114.6 . . ?
C1A C7A H7A2 114.6 . . ?
H7A1 C7A H7A2 111.7 . . ?
C4B C3B C2B 114.1(6) . . ?
C4B C3B H3B1 108.7 . . ?
C2B C3B H3B1 108.7 . . ?
C4B C3B H3B2 108.7 . . ?
C2B C3B H3B2 108.7 . . ?
H3B1 C3B H3B2 107.6 . . ?
C6B C9B H9B1 109.5 . . ?
C6B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C6B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C5B C6B C9B 129.1(11) . . ?
C5B C6B C8B 103.8(7) . . ?
C9B C6B C8B 111.7(7) . . ?
C5B C6B C1B 84.4(5) . . ?
C9B C6B C1B 119.8(6) . . ?
C8B C6B C1B 103.0(8) . . ?
C6B C8B H8B1 109.5 . . ?
C6B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C6B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?

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
O1A C12A C11A S1A -66.7(5) . . . . ?
O2A S1A C11A C12A -32.2(4) . . . . ?
O3A S1A C11A C12A -159.4(4) . . . . ?
C10A S1A C11A C12A 84.3(4) . . . . ?
O1B C12B C11B S1B 65.6(5) . . . . ?
O2B S1B C11B C12B 162.2(4) . . . . ?
O3B S1B C11B C12B 35.0(4) . . . . ?
C10B S1B C11B C12B -81.1(4) . . . . ?
C1B C2B C10B S1B 109.0(6) . . . . ?
C3B C2B C10B S1B -127.0(6) . . . . ?
O2B S1B C10B C2B -72.4(5) . . . . ?
O3B S1B C10B C2B 54.8(5) . . . . ?
C11B S1B C10B C2B 171.9(5) . . . . ?
C3A C2A C10A S1A -60.5(5) . . . . ?
C1A C2A C10A S1A 170.8(3) . . . . ?
O2A S1A C10A C2A -46.9(4) . . . . ?
O3A S1A C10A C2A 81.1(4) . . . . ?
C11A S1A C10A C2A -163.3(3) . . . . ?
C10A C2A C1A C6A 90.6(5) . . . . ?
C3A C2A C1A C6A -39.5(6) . . . . ?
C10A C2A C1A C7A -175.0(4) . . . . ?
C3A C2A C1A C7A 54.9(5) . . . . ?
C2A C1A C6A C9A -41.4(7) . . . . ?
C7A C1A C6A C9A -148.5(5) . . . . ?
C2A C1A C6A C8A -167.8(4) . . . . ?
C7A C1A C6A C8A 85.1(5) . . . . ?
C2A C1A C6A C5A 80.8(5) . . . . ?
C7A C1A C6A C5A -26.3(4) . . . . ?
C3A C4A C5A C7A -52.2(7) . . . . ?
C3A C4A C5A C6A 45.8(8) . . . . ?
C1A C6A C5A C7A 27.9(4) . . . . ?
C9A C6A C5A C7A 151.6(5) . . . . ?
C8A C6A C5A C7A -83.3(5) . . . . ?
C1A C6A C5A C4A -84.2(6) . . . . ?
C9A C6A C5A C4A 39.6(8) . . . . ?
C8A C6A C5A C4A 164.6(6) . . . . ?
C6B C5B C7B C1B -20.2(6) . . . . ?
C4B C5B C7B C1B 83.8(5) . . . . ?
C6B C5B C4B C3B 53.2(8) . . . . ?
C7B C5B C4B C3B -49.4(8) . . . . ?
C3B C2B C1B C7B 55.9(8) . . . . ?
C10B C2B C1B C7B 179.3(5) . . . . ?
C3B C2B C1B C6B -36.5(9) . . . . ?
C10B C2B C1B C6B 86.9(7) . . . . ?
C5B C7B C1B C2B -95.4(7) . . . . ?
C5B C7B C1B C6B 17.6(6) . . . . ?
C10A C2A C3A C4A -138.3(5) . . . . ?
C1A C2A C3A C4A -10.7(7) . . . . ?
C5A C4A C3A C2A 7.4(8) . . . . ?
C4A C5A C7A C1A 86.2(5) . . . . ?
C6A C5A C7A C1A -26.6(4) . . . . ?
C6A C1A C7A C5A 27.0(4) . . . . ?
C2A C1A C7A C5A -86.7(4) . . . . ?
C5B C4B C3B C2B 3.7(10) . . . . ?
C1B C2B C3B C4B -9.3(10) . . . . ?
C10B C2B C3B C4B -131.6(6) . . . . ?
C7B C5B C6B C9B 144.4(8) . . . . ?
C4B C5B C6B C9B 38.8(9) . . . . ?
C7B C5B C6B C8B -81.9(8) . . . . ?
C4B C5B C6B C8B 172.5(7) . . . . ?
C7B C5B C6B C1B 20.1(6) . . . . ?
C4B C5B C6B C1B -85.5(5) . . . . ?
C2B C1B C6B C5B 87.4(7) . . . . ?
C7B C1B C6B C5B -17.9(6) . . . . ?
C2B C1B C6B C9B -45.0(12) . . . . ?
C7B C1B C6B C9B -150.3(10) . . . . ?
C2B C1B C6B C8B -169.6(6) . . . . ?
C7B C1B C6B C8B 85.0(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.052

_database_code_depnum_ccdc_archive 'CCDC 970674'
