#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519505.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1519505
loop_
_publ_author_name
'Bricklebank, Neil'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C17H10Br2O2S5
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              897
_journal_year                    2002
_chemical_formula_sum            'C17 H10 Br2 O2 S5'
_chemical_formula_weight         566.37
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.4930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9579(5)
_cell_length_b                   13.8067(4)
_cell_length_c                   15.1219(5)
_cell_measurement_reflns_used    6040
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3916.2(2)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_data_reduction        'DENZO and COLLECT'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω and φ scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0722
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8839
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    4.684
_exptl_absorpt_correction_T_max  0.4861
_exptl_absorpt_correction_T_min  0.2559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.237
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1046P)²+21.0144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1557
_reflns_number_gt                4669
_reflns_number_total             5227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-897.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Bricklebank, Neil and Coles, Simon J. and Hursthouse, Michael B. (2002) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/897)

More at:
http://ecrystals.chem.soton.ac.uk/897/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               1519505
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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
C11 C 0.7071(6) 0.5048(8) 0.9927(9) 0.025(3) Uani 1 1 d . . .
C12 C 0.7818(6) 0.4887(8) 1.0661(9) 0.027(3) Uani 1 1 d . . .
C13 C 0.8093(7) 0.3948(9) 1.0873(11) 0.034(3) Uani 1 1 d . . .
H13 H 0.7811 0.3411 1.0520 0.041 Uiso 1 1 calc R . .
C14 C 0.8774(7) 0.3811(9) 1.1598(12) 0.043(4) Uani 1 1 d . . .
H14 H 0.8950 0.3169 1.1771 0.051 Uiso 1 1 calc R . .
C15 C 0.9204(7) 0.4566(9) 1.2075(10) 0.034(3) Uani 1 1 d . . .
H15 H 0.9678 0.4447 1.2559 0.041 Uiso 1 1 calc R . .
C16 C 0.8955(6) 0.5519(9) 1.1863(10) 0.030(3) Uani 1 1 d . . .
H16 H 0.9253 0.6048 1.2205 0.036 Uiso 1 1 calc R . .
C17 C 0.8261(6) 0.5675(8) 1.1141(11) 0.028(3) Uani 1 1 d . . .
H17 H 0.8087 0.6318 1.0971 0.034 Uiso 1 1 calc R . .
C18 C 0.1348(6) 0.6553(7) 0.2205(9) 0.022(3) Uani 1 1 d . . .
C19 C 0.0935(6) 0.6482(7) 0.0337(8) 0.019(2) Uani 1 1 d . . .
C20 C 0.0350(6) 0.6268(7) 0.0498(10) 0.023(3) Uani 1 1 d . . .
C21 C -0.0674(5) 0.4894(8) -0.0318(9) 0.023(3) Uani 1 1 d . . .
C22 C -0.1373(6) 0.4525(8) -0.1047(10) 0.027(3) Uani 1 1 d . . .
C23 C -0.1457(7) 0.3523(9) -0.1124(13) 0.043(4) Uani 1 1 d . . .
H23 H -0.1082 0.3101 -0.0719 0.051 Uiso 1 1 calc R . .
C24 C -0.2113(9) 0.3161(10) -0.1822(13) 0.055(5) Uani 1 1 d . . .
H24 H -0.2177 0.2480 -0.1899 0.066 Uiso 1 1 calc R . .
C25 C -0.2661(8) 0.3754(11) -0.2394(12) 0.043(4) Uani 1 1 d . . .
H25 H -0.3103 0.3488 -0.2854 0.052 Uiso 1 1 calc R . .
C26 C -0.2571(7) 0.4740(10) -0.2302(10) 0.035(3) Uani 1 1 d . . .
H26 H -0.2954 0.5150 -0.2710 0.042 Uiso 1 1 calc R . .
C27 C -0.1938(7) 0.5154(8) -0.1630(10) 0.027(3) Uani 1 1 d . . .
H27 H -0.1885 0.5837 -0.1562 0.032 Uiso 1 1 calc R . .
C28 C 0.1685(6) 0.6082(7) -0.0694(10) 0.024(3) Uani 1 1 d . . .
C29 C 0.1749(6) 0.6010(8) -0.1645(10) 0.023(3) Uani 1 1 d . . .
C30 C 0.2380(6) 0.5599(7) -0.1586(10) 0.025(3) Uani 1 1 d . . .
H30 H 0.2743 0.5385 -0.0969 0.030 Uiso 1 1 calc R . .
C31 C 0.2468(6) 0.5510(8) -0.2432(10) 0.028(3) Uani 1 1 d . . .
H31 H 0.2892 0.5231 -0.2402 0.033 Uiso 1 1 calc R . .
C32 C 0.1933(6) 0.5830(8) -0.3333(10) 0.028(3) Uani 1 1 d . . .
H32 H 0.1994 0.5772 -0.3917 0.033 Uiso 1 1 calc R . .
C33 C 0.1312(7) 0.6231(9) -0.3382(11) 0.031(3) Uani 1 1 d . . .
H33 H 0.0953 0.6451 -0.3999 0.037 Uiso 1 1 calc R . .
C34 C 0.1208(6) 0.6317(8) -0.2556(9) 0.023(3) Uani 1 1 d . . .
H34 H 0.0776 0.6579 -0.2597 0.028 Uiso 1 1 calc R . .
O2 O 0.6685(5) 0.4450(6) 0.9384(8) 0.042(3) Uani 1 1 d . . .
O3 O -0.0227(5) 0.4407(6) 0.0320(8) 0.043(3) Uani 1 1 d . . .
O4 O 0.2125(5) 0.5809(6) 0.0092(7) 0.032(2) Uani 1 1 d . . .
C1 C 0.4890(6) 0.6348(7) 0.7208(9) 0.023(3) Uani 1 1 d . . .
C2 C 0.5904(6) 0.6213(7) 0.8954(10) 0.024(3) Uani 1 1 d . . .
C3 C 0.5326(6) 0.6360(8) 0.9086(9) 0.025(3) Uani 1 1 d . . .
C4 C 0.4569(6) 0.6169(8) 1.0174(10) 0.024(3) Uani 1 1 d . . .
C5 C 0.4525(6) 0.6195(7) 1.1103(9) 0.021(3) Uani 1 1 d . . .
C6 C 0.5106(6) 0.6216(8) 1.2020(10) 0.027(3) Uani 1 1 d . . .
H6 H 0.5572 0.6249 1.2065 0.033 Uiso 1 1 calc R . .
C7 C 0.5023(7) 0.6192(7) 1.2876(10) 0.029(3) Uani 1 1 d . . .
H7 H 0.5431 0.6210 1.3500 0.035 Uiso 1 1 calc R . .
C8 C 0.4341(6) 0.6139(7) 1.2828(10) 0.025(3) Uani 1 1 d . . .
H8 H 0.4286 0.6116 1.3418 0.030 Uiso 1 1 calc R . .
C9 C 0.3740(6) 0.6122(7) 1.1903(10) 0.025(3) Uani 1 1 d . . .
H9 H 0.3272 0.6096 1.1851 0.030 Uiso 1 1 calc R . .
C10 C 0.3852(6) 0.6145(8) 1.1086(8) 0.022(3) Uani 1 1 d . . .
H10 H 0.3447 0.6126 1.0459 0.026 Uiso 1 1 calc R . .
O1 O 0.4090(4) 0.5917(6) 0.9386(7) 0.033(2) Uani 1 1 d . . .
S1 S 0.43762(15) 0.6358(2) 0.5934(2) 0.0245(7) Uani 1 1 d . . .
S2 S 0.45214(15) 0.6450(2) 0.8005(2) 0.0231(6) Uani 1 1 d . . .
S3 S 0.57845(14) 0.61646(19) 0.7736(2) 0.0237(7) Uani 1 1 d . . .
S4 S 0.53926(16) 0.6629(2) 1.0249(2) 0.0274(7) Uani 1 1 d . . .
S5 S 0.67832(15) 0.6295(2) 0.9885(2) 0.0261(7) Uani 1 1 d . . .
S6 S 0.18601(14) 0.66616(18) 0.3484(2) 0.0205(6) Uani 1 1 d . . .
S7 S 0.17061(14) 0.67214(19) 0.1408(2) 0.0216(6) Uani 1 1 d . . .
S8 S 0.04796(14) 0.62560(19) 0.1701(2) 0.0225(7) Uani 1 1 d . . .
S9 S -0.05228(15) 0.61710(19) -0.0452(2) 0.0253(7) Uani 1 1 d . . .
S10 S 0.08777(15) 0.6679(2) -0.0830(2) 0.0259(7) Uani 1 1 d . . .
Br1 Br 0.32694(6) 0.65703(8) 0.60100(9) 0.0290(3) Uani 1 1 d . . .
Br2 Br 0.54481(6) 0.61009(8) 0.55972(9) 0.0275(3) Uani 1 1 d . . .
Br3 Br 0.29374(6) 0.71084(8) 0.33954(10) 0.0287(3) Uani 1 1 d . . .
Br4 Br 0.08368(5) 0.62098(8) 0.38581(8) 0.0256(3) Uani 1 1 d . . .
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'
Br Br -0.2901 2.4595 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 C11 C12 125.4(11) . .
O2 C11 S5 121.4(9) . .
C12 C11 S5 113.1(8) . .
C13 C12 C17 119.4(11) . .
C13 C12 C11 120.2(11) . .
C17 C12 C11 120.5(10) . .
C14 C13 C12 119.2(12) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C15 C14 C13 121.8(11) . .
C15 C14 H14 119.1 . .
C13 C14 H14 119.1 . .
C14 C15 C16 120.7(11) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 118.6(12) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C16 C17 C12 120.3(11) . .
C16 C17 H17 119.9 . .
C12 C17 H17 119.9 . .
S8 C18 S7 116.4(7) . .
S8 C18 S6 121.9(8) . .
S7 C18 S6 121.7(7) . .
C20 C19 S7 114.0(9) . .
C20 C19 S10 123.2(9) . .
S7 C19 S10 122.2(7) . .
C19 C20 S8 117.0(9) . .
C19 C20 S9 123.6(10) . .
S8 C20 S9 118.8(8) . .
O3 C21 C22 124.3(10) . .
O3 C21 S9 121.2(8) . .
C22 C21 S9 114.6(8) . .
C23 C22 C27 121.2(11) . .
C23 C22 C21 116.8(11) . .
C27 C22 C21 122.0(10) . .
C22 C23 C24 117.6(13) . .
C22 C23 H23 121.2 . .
C24 C23 H23 121.2 . .
C25 C24 C23 122.0(12) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C24 C25 C26 119.6(12) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C25 C26 C27 121.8(13) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C26 C27 C22 117.8(11) . .
C26 C27 H27 121.1 . .
C22 C27 H27 121.1 . .
O4 C28 C29 124.9(11) . .
O4 C28 S10 121.6(11) . .
C29 C28 S10 113.5(8) . .
C34 C29 C30 120.6(12) . .
C34 C29 C28 122.7(10) . .
C30 C29 C28 116.6(10) . .
C31 C30 C29 119.3(11) . .
C31 C30 H30 120.3 . .
C29 C30 H30 120.3 . .
C30 C31 C32 119.8(11) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
C33 C32 C31 120.3(13) . .
C33 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
C34 C33 C32 121.0(13) . .
C34 C33 H33 119.5 . .
C32 C33 H33 119.5 . .
C33 C34 C29 118.9(11) . .
C33 C34 H34 120.6 . .
C29 C34 H34 120.6 . .
S3 C1 S2 115.7(7) . .
S3 C1 S1 122.0(8) . .
S2 C1 S1 122.1(7) . .
C3 C2 S5 124.8(11) . .
C3 C2 S3 117.0(9) . .
S5 C2 S3 117.0(8) . .
C2 C3 S4 121.2(9) . .
C2 C3 S2 115.7(10) . .
S4 C3 S2 122.4(8) . .
O1 C4 C5 125.0(11) . .
O1 C4 S4 120.9(11) . .
C5 C4 S4 114.0(8) . .
C6 C5 C10 116.7(12) . .
C6 C5 C4 124.5(11) . .
C10 C5 C4 118.7(10) . .
C7 C6 C5 121.3(12) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.3(12) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C7 C8 C9 119.6(13) . .
C7 C8 H8 120.2 . .
C9 C8 H8 120.2 . .
C10 C9 C8 117.6(10) . .
C10 C9 H9 121.2 . .
C8 C9 H9 121.2 . .
C9 C10 C5 124.5(11) . .
C9 C10 H10 117.7 . .
C5 C10 H10 117.7 . .
C1 S1 Br1 94.7(4) . .
C1 S1 Br2 93.2(4) . .
Br1 S1 Br2 172.06(14) . .
C1 S2 C3 95.9(6) . .
C1 S3 C2 95.7(6) . .
C3 S4 C4 102.7(6) . .
C2 S5 C11 100.4(5) . .
C18 S6 Br3 95.1(4) . .
C18 S6 Br4 93.6(4) . .
Br3 S6 Br4 171.29(14) . .
C18 S7 C19 96.6(5) . .
C18 S8 C20 96.1(6) . .
C20 S9 C21 98.8(5) . .
C19 S10 C28 100.1(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 O2 1.190(14) .
C11 C12 1.477(16) .
C11 S5 1.816(12) .
C12 C13 1.397(16) .
C12 C17 1.405(18) .
C13 C14 1.371(19) .
C13 H13 0.9500 .
C14 C15 1.356(19) .
C14 H14 0.9500 .
C15 C16 1.399(17) .
C15 H15 0.9500 .
C16 C17 1.391(18) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 S8 1.681(11) .
C18 S7 1.696(14) .
C18 S6 1.750(12) .
C19 C20 1.384(17) .
C19 S7 1.735(11) .
C19 S10 1.736(12) .
C20 S8 1.716(14) .
C20 S9 1.756(11) .
C21 O3 1.206(14) .
C21 C22 1.476(15) .
C21 S9 1.818(11) .
C22 C23 1.392(17) .
C22 C27 1.415(17) .
C23 C24 1.40(2) .
C23 H23 0.9500 .
C24 C25 1.36(2) .
C24 H24 0.9500 .
C25 C26 1.372(19) .
C25 H25 0.9500 .
C26 C27 1.384(17) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 O4 1.194(16) .
C28 C29 1.506(19) .
C28 S10 1.810(12) .
C29 C34 1.403(17) .
C29 C30 1.405(16) .
C30 C31 1.377(19) .
C30 H30 0.9500 .
C31 C32 1.395(18) .
C31 H31 0.9500 .
C32 C33 1.386(19) .
C32 H32 0.9500 .
C33 C34 1.37(2) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C1 S3 1.697(11) .
C1 S2 1.704(14) .
C1 S1 1.738(12) .
C2 C3 1.327(18) .
C2 S5 1.754(12) .
C2 S3 1.747(15) .
C3 S4 1.741(14) .
C3 S2 1.753(11) .
C4 O1 1.218(15) .
C4 C5 1.449(19) .
C4 S4 1.794(12) .
C5 C6 1.379(17) .
C5 C10 1.400(17) .
C6 C7 1.38(2) .
C6 H6 0.9500 .
C7 C8 1.400(19) .
C7 H7 0.9500 .
C8 C9 1.405(18) .
C8 H8 0.9500 .
C9 C10 1.357(19) .
C9 H9 0.9500 .
C10 H10 0.9500 .
S1 Br1 2.391(3) .
S1 Br2 2.540(4) .
S6 Br3 2.401(3) .
S6 Br4 2.528(3) .
