#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/25/2102566.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102566
loop_
_publ_author_name
'Baddeley, Thomas C.'
'Glidewell, Christopher'
'Low, John N.'
'Skakle, Janet M.S.'
'Wardell, James L.'
_publ_section_title
;
 Supramolecular structures of substituted α,α'-trehalose derivatives
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              461
_journal_page_last               471
_journal_paper_doi               10.1107/S0108768104010912
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C26 H38 O21 S2'
_chemical_formula_sum            'C26 H38 O21 S2'
_chemical_formula_weight         750.68
_chemical_name_systematic
;
2,2',3,3',4,4'-Hexaacetato-6,6'-bis-O-methylsulfonyl-α,α'-trehalose
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4537(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.3279(8)
_cell_length_b                   8.9299(4)
_cell_length_c                   8.8382(4)
_cell_measurement_reflns_used    3048
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.27
_cell_volume                     1660.43(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN '
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6104
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.618
_refine_ls_abs_structure_details 'Flack (1983), 1018 Friedel pairs'
_refine_ls_abs_structure_Flack   0.16(10)
_refine_ls_extinction_coef       0.0065(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3048
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1014P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                2781
_reflns_number_total             3048
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na5016.cif
_cod_data_source_block           (5)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2102566
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.48997(13) 0.6069(4) 0.3623(3) 0.0165(6) Uani d . 1 C
C2 0.48718(13) 0.7206(4) 0.2339(3) 0.0179(7) Uani d . 1 C
C3 0.43143(13) 0.8265(4) 0.2393(3) 0.0160(6) Uani d . 1 C
C4 0.37131(13) 0.7332(4) 0.2258(3) 0.0170(6) Uani d . 1 C
C5 0.37716(13) 0.6118(3) 0.3488(3) 0.0169(6) Uani d . 1 C
O5 0.43313(9) 0.5223(3) 0.3446(2) 0.0172(5) Uani d . 1 O
O4 0.32153(9) 0.8347(3) 0.2519(2) 0.0190(5) Uani d . 1 O
C41 0.26512(14) 0.8250(4) 0.1554(4) 0.0205(7) Uani d . 1 C
C42 0.22101(15) 0.9469(4) 0.1858(4) 0.0259(7) Uani d . 1 C
O41 0.25405(11) 0.7303(4) 0.0591(3) 0.0346(6) Uani d . 1 O
O3 0.42296(10) 0.9264(3) 0.1097(2) 0.0189(5) Uani d . 1 O
C31 0.43967(14) 1.0730(4) 0.1390(4) 0.0219(7) Uani d . 1 C
C32 0.41495(17) 1.1692(4) 0.0048(4) 0.0305(8) Uani d . 1 C
O31 0.46981(11) 1.1150(3) 0.2575(3) 0.0283(6) Uani d . 1 O
O2 0.54540(9) 0.8073(3) 0.2558(2) 0.0188(5) Uani d . 1 O
C21 0.59471(14) 0.7434(4) 0.1995(3) 0.0208(7) Uani d . 1 C
O21 0.58974(10) 0.6302(3) 0.1271(3) 0.0256(5) Uani d . 1 O
C22 0.65478(15) 0.8328(5) 0.2437(4) 0.0283(8) Uani d . 1 C
O1 0.5000 0.6900(3) 0.5000 0.0176(7) Uani d S 1 O
C6 0.32139(15) 0.5049(4) 0.3221(4) 0.0204(7) Uani d . 1 C
O6 0.32225(11) 0.4119(3) 0.4579(3) 0.0244(5) Uani d . 1 O
S1 0.33306(4) 0.23747(10) 0.45198(9) 0.0242(2) Uani d . 1 S
C61 0.41110(16) 0.2172(5) 0.5466(4) 0.0287(8) Uani d . 1 C
O61 0.29125(12) 0.1756(3) 0.5459(3) 0.0392(7) Uani d . 1 O
O62 0.32804(12) 0.1905(3) 0.2964(3) 0.0312(6) Uani d . 1 O
H1 0.5268 0.5381 0.3601 0.020 Uiso calc R 1 H
H2 0.4817 0.6682 0.1326 0.021 Uiso calc R 1 H
H3 0.4380 0.8846 0.3374 0.019 Uiso calc R 1 H
H4 0.3611 0.6877 0.1213 0.020 Uiso calc R 1 H
H5 0.3798 0.6593 0.4521 0.020 Uiso calc R 1 H
H42A 0.2301 1.0378 0.1310 0.039 Uiso calc R 1 H
H42B 0.2269 0.9674 0.2961 0.039 Uiso calc R 1 H
H42C 0.1770 0.9157 0.1501 0.039 Uiso calc R 1 H
H32A 0.3684 1.1713 -0.0096 0.046 Uiso calc R 1 H
H32B 0.4287 1.1284 -0.0874 0.046 Uiso calc R 1 H
H32C 0.4315 1.2711 0.0230 0.046 Uiso calc R 1 H
H22A 0.6739 0.8085 0.3494 0.042 Uiso calc R 1 H
H22B 0.6448 0.9399 0.2362 0.042 Uiso calc R 1 H
H22C 0.6847 0.8082 0.1744 0.042 Uiso calc R 1 H
H6A 0.2811 0.5621 0.3014 0.025 Uiso calc R 1 H
H6B 0.3242 0.4410 0.2320 0.025 Uiso calc R 1 H
H61A 0.4159 0.2675 0.6464 0.043 Uiso calc R 1 H
H61B 0.4403 0.2623 0.4847 0.043 Uiso calc R 1 H
H61C 0.4210 0.1106 0.5618 0.043 Uiso calc R 1 H
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O5 . 112.4(2) no
O1 C1 C2 . 105.9(3) no
O5 C1 C2 . 110.3(2) no
O1 C1 H1 . 109.4 no
O5 C1 H1 . 109.4 no
C2 C1 H1 . 109.4 no
O2 C2 C1 . 109.3(2) no
O2 C2 C3 . 108.7(3) no
C1 C2 C3 . 109.0(2) no
O2 C2 H2 . 109.9 no
C1 C2 H2 . 109.9 no
C3 C2 H2 . 109.9 no
O3 C3 C4 . 106.5(2) no
O3 C3 C2 . 110.8(2) no
C4 C3 C2 . 108.1(3) no
O3 C3 H3 . 110.5 no
C4 C3 H3 . 110.5 no
C2 C3 H3 . 110.5 no
O4 C4 C3 . 106.1(3) no
O4 C4 C5 . 108.0(2) no
C3 C4 C5 . 111.4(2) no
O4 C4 H4 . 110.4 no
C3 C4 H4 . 110.4 no
C5 C4 H4 . 110.4 no
O5 C5 C6 . 106.2(2) no
O5 C5 C4 . 110.3(2) no
C6 C5 C4 . 111.5(2) no
O5 C5 H5 . 109.6 no
C6 C5 H5 . 109.6 no
C4 C5 H5 . 109.6 no
C1 O5 C5 . 113.5(2) no
C41 O4 C4 . 117.3(2) no
O41 C41 O4 . 122.9(3) no
O41 C41 C42 . 126.0(3) no
O4 C41 C42 . 111.1(3) no
C41 C42 H42A . 109.5 no
C41 C42 H42B . 109.5 no
H42A C42 H42B . 109.5 no
C41 C42 H42C . 109.5 no
H42A C42 H42C . 109.5 no
H42B C42 H42C . 109.5 no
C31 O3 C3 . 116.5(2) no
O31 C31 O3 . 123.4(3) no
O31 C31 C32 . 125.9(3) no
O3 C31 C32 . 110.7(3) no
C31 C32 H32A . 109.5 no
C31 C32 H32B . 109.5 no
H32A C32 H32B . 109.5 no
C31 C32 H32C . 109.5 no
H32A C32 H32C . 109.5 no
H32B C32 H32C . 109.5 no
C21 O2 C2 . 115.1(3) no
O21 C21 O2 . 123.1(3) no
O21 C21 C22 . 125.9(3) no
O2 C21 C22 . 111.0(3) no
C21 C22 H22A . 109.5 no
C21 C22 H22B . 109.5 no
H22A C22 H22B . 109.5 no
C21 C22 H22C . 109.5 no
H22A C22 H22C . 109.5 no
H22B C22 H22C . 109.5 no
C1 O1 C1 2_656 116.5(3) no
O6 C6 C5 . 109.2(2) no
O6 C6 H6A . 109.8 no
C5 C6 H6A . 109.8 no
O6 C6 H6B . 109.8 no
C5 C6 H6B . 109.8 no
H6A C6 H6B . 108.3 no
C6 O6 S1 . 121.2(2) no
O62 S1 O61 . 119.53(17) no
O62 S1 O6 . 109.56(14) no
O61 S1 O6 . 104.76(16) no
O62 S1 C61 . 110.27(17) no
O61 S1 C61 . 108.62(17) no
O6 S1 C61 . 102.68(17) no
S1 C61 H61A . 109.5 no
S1 C61 H61B . 109.5 no
H61A C61 H61B . 109.5 no
S1 C61 H61C . 109.5 no
H61A C61 H61C . 109.5 no
H61B C61 H61C . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.412(3) no
C1 O5 . 1.415(4) no
C1 C2 . 1.517(4) no
C1 H1 . 1.00 no
C2 O2 . 1.449(4) no
C2 C3 . 1.526(4) no
C2 H2 . 1.00 no
C3 O3 . 1.440(4) no
C3 C4 . 1.517(4) no
C3 H3 . 1.00 no
C4 O4 . 1.443(4) no
C4 C5 . 1.526(4) no
C4 H4 . 1.00 no
C5 O5 . 1.442(3) no
C5 C6 . 1.513(4) no
C5 H5 . 1.00 no
O4 C41 . 1.359(4) no
C41 O41 . 1.196(4) no
C41 C42 . 1.492(5) no
C42 H42A . 0.98 no
C42 H42B . 0.98 no
C42 H42C . 0.98 no
O3 C31 . 1.371(4) no
C31 O31 . 1.196(4) no
C31 C32 . 1.489(5) no
C32 H32A . 0.98 no
C32 H32B . 0.98 no
C32 H32C . 0.98 no
O2 C21 . 1.360(4) no
C21 O21 . 1.192(4) no
C21 C22 . 1.506(5) no
C22 H22A . 0.98 no
C22 H22B . 0.98 no
C22 H22C . 0.98 no
O1 C1 2_656 1.412(3) no
C6 O6 . 1.457(4) no
C6 H6A . 0.99 no
C6 H6B . 0.99 no
O6 S1 . 1.577(3) no
S1 O62 . 1.425(3) no
S1 O61 . 1.426(3) no
S1 C61 . 1.745(3) no
C61 H61A . 0.98 no
C61 H61B . 0.98 no
C61 H61C . 0.98 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6A O61 4_556 0.99 2.43 3.221(4) 136 y
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_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 O2 . 57.2(3) no
O5 C1 C2 O2 . 179.1(2) no
O1 C1 C2 C3 . -61.5(3) no
O5 C1 C2 C3 . 60.5(3) no
O2 C2 C3 O3 . 67.0(3) no
C1 C2 C3 O3 . -173.9(2) no
O2 C2 C3 C4 . -176.7(2) no
C1 C2 C3 C4 . -57.6(3) no
O3 C3 C4 O4 . -68.4(3) no
C2 C3 C4 O4 . 172.6(2) no
O3 C3 C4 C5 . 174.4(2) no
C2 C3 C4 C5 . 55.3(3) no
O4 C4 C5 O5 . -170.1(2) no
C3 C4 C5 O5 . -54.0(3) no
O4 C4 C5 C6 . 72.1(3) no
C3 C4 C5 C6 . -171.8(2) no
O1 C1 O5 C5 . 57.4(3) no
C2 C1 O5 C5 . -60.6(3) no
C6 C5 O5 C1 . 177.8(2) no
C4 C5 O5 C1 . 56.8(3) no
C3 C4 O4 C41 . 135.4(3) no
C5 C4 O4 C41 . -105.1(3) no
C4 O4 C41 O41 . 5.5(5) no
C4 O4 C41 C42 . -173.9(3) no
C4 C3 O3 C31 . 134.6(2) no
C2 C3 O3 C31 . -108.1(3) no
C3 O3 C31 O31 . 12.8(4) no
C3 O3 C31 C32 . -166.9(3) no
C1 C2 O2 C21 . 84.3(3) no
C3 C2 O2 C21 . -156.8(2) no
C2 O2 C21 O21 . 5.6(4) no
C2 O2 C21 C22 . -173.4(3) no
O5 C1 O1 C1 2_656 64.9(2) no
C2 C1 O1 C1 2_656 -174.5(2) no
O5 C5 C6 O6 . 71.7(3) no
C4 C5 C6 O6 . -168.1(2) no
C5 C6 O6 S1 . -115.1(3) no
C6 O6 S1 O62 . -11.8(3) no
C6 O6 S1 O61 . -141.1(2) no
C6 O6 S1 C61 . 105.4(2) no
