#------------------------------------------------------------------------------
#$Date: 2015-01-27 19:58:39 +0000 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/08/1100839.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_1100839
_chemical_formula_sum            'C35 H27 Co O2 S4'
_chemical_formula_weight         666.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.5300(10)
_cell_angle_beta                 93.9120(10)
_cell_angle_gamma                102.0420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3437(6)
_cell_length_b                   10.4068(6)
_cell_length_c                   14.8969(9)
_cell_measurement_reflns_used    6753
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.34
_cell_volume                     1559.90(16)
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16316
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.849
_exptl_absorpt_correction_T_max  0.8832
_exptl_absorpt_correction_T_min  0.7788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.2878P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                6124
_reflns_number_total             7629
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_cif_authors_sg_H-M  P-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               1100839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.10465(5) 0.07202(5) 0.77770(4) 0.06182(15) Uani 1 1 d . . .
Co1 Co 0.40046(2) 0.23139(2) 0.851459(16) 0.04229(8) Uani 1 1 d . . .
S2 S 0.40079(6) 0.19908(6) 0.63217(4) 0.06269(15) Uani 1 1 d . . .
S3 S 0.49507(5) 0.52664(5) 0.78883(4) 0.05730(14) Uani 1 1 d . . .
S4 S 0.19994(6) 0.39685(6) 0.93541(4) 0.06094(15) Uani 1 1 d . . .
O1 O 0.2895(2) 0.1519(2) 1.09060(12) 0.0836(5) Uani 1 1 d . . .
O2 O 0.23317(16) -0.02770(17) 0.99450(11) 0.0670(4) Uani 1 1 d . . .
C1 C 0.22882(17) 0.21343(18) 0.78230(13) 0.0434(4) Uani 1 1 d . . .
C2 C 0.33904(18) 0.26011(18) 0.72821(12) 0.0434(4) Uani 1 1 d . . .
C3 C 0.37439(18) 0.38264(17) 0.78617(13) 0.0444(4) Uani 1 1 d . . .
C4 C 0.26394(18) 0.33612(18) 0.84017(12) 0.0436(4) Uani 1 1 d . . .
C11 C 0.41334(19) 0.13203(19) 0.96492(13) 0.0478(4) Uani 1 1 d . . .
C12 C 0.4473(2) 0.0593(2) 0.88978(14) 0.0516(5) Uani 1 1 d . . .
H12 H 0.4044 -0.0253 0.8671 0.062 Uiso 1 1 calc R . .
C13 C 0.5583(2) 0.1388(3) 0.85568(17) 0.0649(6) Uani 1 1 d . . .
H13 H 0.6017 0.1155 0.8065 0.078 Uiso 1 1 calc R . .
C14 C 0.5918(2) 0.2594(3) 0.90897(18) 0.0688(7) Uani 1 1 d . . .
H14 H 0.6612 0.3293 0.9008 0.083 Uiso 1 1 calc R . .
C15 C 0.5033(2) 0.2566(2) 0.97657(15) 0.0595(5) Uani 1 1 d . . .
H15 H 0.5034 0.3238 1.0208 0.071 Uiso 1 1 calc R . .
C16 C 0.3059(2) 0.0894(2) 1.02364(14) 0.0550(5) Uani 1 1 d . . .
C17 C 0.1287(3) -0.0813(3) 1.0498(2) 0.0911(9) Uani 1 1 d . . .
H17A H 0.1669 -0.1032 1.1059 0.137 Uiso 1 1 calc R . .
H17B H 0.0734 -0.1591 1.0188 0.137 Uiso 1 1 calc R . .
H17C H 0.0762 -0.0171 1.0616 0.137 Uiso 1 1 calc R . .
C21 C -0.03057(19) 0.1176(2) 0.71805(14) 0.0553(5) Uani 1 1 d . . .
C22 C -0.0362(3) 0.2437(3) 0.7025(2) 0.0830(8) Uani 1 1 d . . .
H22 H 0.0344 0.3128 0.7229 0.100 Uiso 1 1 calc R . .
C23 C -0.1480(4) 0.2684(4) 0.6560(3) 0.1155(13) Uani 1 1 d . . .
H23 H -0.1527 0.3547 0.6459 0.139 Uiso 1 1 calc R . .
C24 C -0.2505(3) 0.1683(6) 0.6252(2) 0.1256(18) Uani 1 1 d . . .
H24 H -0.3248 0.1855 0.5935 0.151 Uiso 1 1 calc R . .
C25 C -0.2440(3) 0.0443(6) 0.6409(3) 0.1331(18) Uani 1 1 d . . .
H25 H -0.3141 -0.0245 0.6195 0.160 Uiso 1 1 calc R . .
C26 C -0.1365(3) 0.0178(4) 0.6874(2) 0.0958(10) Uani 1 1 d . . .
H26 H -0.1344 -0.0687 0.6986 0.115 Uiso 1 1 calc R . .
C31 C 0.3038(2) 0.2526(2) 0.54480(14) 0.0594(5) Uani 1 1 d . . .
C32 C 0.3652(3) 0.3369(3) 0.48559(19) 0.0852(8) Uani 1 1 d . . .
H32 H 0.4569 0.3658 0.4909 0.102 Uiso 1 1 calc R . .
C33 C 0.2874(6) 0.3783(4) 0.4173(2) 0.1178(14) Uani 1 1 d . . .
H33 H 0.3276 0.4337 0.3758 0.141 Uiso 1 1 calc R . .
C34 C 0.1553(5) 0.3385(5) 0.4114(2) 0.1282(17) Uani 1 1 d . . .
H34 H 0.1045 0.3688 0.3668 0.154 Uiso 1 1 calc R . .
C35 C 0.0955(4) 0.2564(5) 0.4681(3) 0.1292(16) Uani 1 1 d . . .
H35 H 0.0035 0.2301 0.4630 0.155 Uiso 1 1 calc R . .
C36 C 0.1694(3) 0.2099(4) 0.5349(2) 0.0946(9) Uani 1 1 d . . .
H36 H 0.1275 0.1497 0.5729 0.114 Uiso 1 1 calc R . .
C41 C 0.4157(2) 0.62553(19) 0.72001(13) 0.0502(4) Uani 1 1 d . . .
C42 C 0.4686(3) 0.7590(2) 0.72910(17) 0.0661(6) Uani 1 1 d . . .
H42 H 0.5427 0.7931 0.7690 0.079 Uiso 1 1 calc R . .
C43 C 0.4102(3) 0.8420(2) 0.6782(2) 0.0805(8) Uani 1 1 d . . .
H43 H 0.4453 0.9322 0.6844 0.097 Uiso 1 1 calc R . .
C44 C 0.3021(3) 0.7931(3) 0.6191(2) 0.0843(8) Uani 1 1 d . . .
H44 H 0.2637 0.8496 0.5853 0.101 Uiso 1 1 calc R . .
C45 C 0.2503(3) 0.6603(3) 0.60991(19) 0.0805(8) Uani 1 1 d . . .
H45 H 0.1767 0.6265 0.5695 0.097 Uiso 1 1 calc R . .
C46 C 0.3070(2) 0.5760(2) 0.66030(16) 0.0649(6) Uani 1 1 d . . .
H46 H 0.2715 0.4858 0.6538 0.078 Uiso 1 1 calc R . .
C51 C 0.1068(2) 0.5071(2) 0.88898(13) 0.0510(4) Uani 1 1 d . . .
C52 C -0.0293(2) 0.4722(3) 0.87934(19) 0.0719(7) Uani 1 1 d . . .
H52 H -0.0729 0.3888 0.8925 0.086 Uiso 1 1 calc R . .
C53 C -0.1008(3) 0.5622(3) 0.8499(2) 0.0841(8) Uani 1 1 d . . .
H53 H -0.1930 0.5398 0.8443 0.101 Uiso 1 1 calc R . .
C54 C -0.0370(3) 0.6827(3) 0.82926(18) 0.0809(8) Uani 1 1 d . . .
H54 H -0.0858 0.7426 0.8092 0.097 Uiso 1 1 calc R . .
C55 C 0.0973(3) 0.7168(3) 0.8377(2) 0.0857(8) Uani 1 1 d . . .
H55 H 0.1401 0.7992 0.8222 0.103 Uiso 1 1 calc R . .
C56 C 0.1706(3) 0.6303(2) 0.86880(18) 0.0685(6) Uani 1 1 d . . .
H56 H 0.2627 0.6549 0.8762 0.082 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0521(3) 0.0467(3) 0.0858(4) 0.0241(3) -0.0004(3) 0.0051(2)
Co1 0.03786(13) 0.04575(14) 0.04683(15) 0.01650(10) -0.00077(10) 0.01470(10)
S2 0.0661(3) 0.0792(4) 0.0553(3) 0.0126(3) 0.0096(2) 0.0406(3)
S3 0.0469(3) 0.0516(3) 0.0708(3) 0.0232(2) -0.0085(2) 0.0036(2)
S4 0.0728(4) 0.0735(3) 0.0484(3) 0.0154(2) 0.0089(2) 0.0385(3)
O1 0.0965(14) 0.1033(14) 0.0590(10) 0.0049(10) 0.0167(9) 0.0366(11)
O2 0.0672(10) 0.0748(10) 0.0609(9) 0.0229(8) 0.0119(7) 0.0121(8)
C1 0.0377(8) 0.0456(9) 0.0498(10) 0.0162(7) -0.0016(7) 0.0133(7)
C2 0.0419(9) 0.0482(9) 0.0447(9) 0.0157(8) 0.0015(7) 0.0173(7)
C3 0.0414(9) 0.0427(9) 0.0513(10) 0.0169(8) -0.0003(7) 0.0116(7)
C4 0.0429(9) 0.0456(9) 0.0468(9) 0.0133(8) 0.0006(7) 0.0175(7)
C11 0.0509(10) 0.0529(10) 0.0438(9) 0.0148(8) -0.0056(8) 0.0204(8)
C12 0.0543(11) 0.0536(11) 0.0544(11) 0.0166(9) 0.0003(9) 0.0268(9)
C13 0.0500(11) 0.0904(17) 0.0671(14) 0.0294(12) 0.0076(10) 0.0365(11)
C14 0.0430(11) 0.0766(15) 0.0861(17) 0.0299(13) -0.0117(11) 0.0098(10)
C15 0.0565(12) 0.0622(12) 0.0589(12) 0.0084(10) -0.0169(10) 0.0166(10)
C16 0.0596(12) 0.0673(13) 0.0452(11) 0.0186(9) 0.0005(9) 0.0270(10)
C17 0.0677(16) 0.121(2) 0.090(2) 0.0527(18) 0.0198(14) 0.0156(16)
C21 0.0392(10) 0.0727(13) 0.0523(11) 0.0032(10) 0.0037(8) 0.0084(9)
C22 0.0655(15) 0.0855(18) 0.100(2) 0.0029(15) -0.0223(14) 0.0315(13)
C23 0.097(2) 0.154(3) 0.111(3) 0.004(2) -0.022(2) 0.074(3)
C24 0.0529(17) 0.254(6) 0.076(2) -0.005(3) -0.0094(15) 0.057(3)
C25 0.0545(18) 0.217(5) 0.103(3) -0.013(3) -0.0185(18) -0.013(3)
C26 0.0702(17) 0.107(2) 0.091(2) 0.0018(17) -0.0075(15) -0.0184(16)
C31 0.0702(14) 0.0735(14) 0.0431(10) 0.0086(10) 0.0087(9) 0.0325(11)
C32 0.109(2) 0.0881(19) 0.0676(16) 0.0242(14) 0.0246(15) 0.0314(17)
C33 0.190(4) 0.123(3) 0.0662(19) 0.0430(19) 0.039(2) 0.073(3)
C34 0.171(4) 0.190(4) 0.0540(17) 0.012(2) -0.003(2) 0.111(4)
C35 0.095(2) 0.225(5) 0.081(2) 0.019(3) -0.0123(19) 0.070(3)
C36 0.0727(18) 0.147(3) 0.0695(17) 0.0232(18) 0.0039(14) 0.0312(18)
C41 0.0564(11) 0.0473(10) 0.0492(10) 0.0151(8) 0.0022(8) 0.0133(8)
C42 0.0768(15) 0.0471(11) 0.0700(14) 0.0128(10) -0.0046(12) 0.0044(10)
C43 0.110(2) 0.0440(11) 0.0880(18) 0.0191(12) -0.0016(16) 0.0167(13)
C44 0.114(2) 0.0663(15) 0.0807(18) 0.0224(13) -0.0099(16) 0.0391(15)
C45 0.0936(19) 0.0694(15) 0.0784(17) 0.0111(13) -0.0267(14) 0.0269(14)
C46 0.0748(15) 0.0457(11) 0.0722(14) 0.0096(10) -0.0150(12) 0.0138(10)
C51 0.0570(11) 0.0581(11) 0.0451(10) 0.0076(8) 0.0071(8) 0.0269(9)
C52 0.0547(13) 0.0800(16) 0.0872(17) 0.0269(13) 0.0168(12) 0.0194(11)
C53 0.0565(14) 0.119(2) 0.0885(19) 0.0235(17) 0.0103(13) 0.0406(15)
C54 0.103(2) 0.0914(19) 0.0676(15) 0.0119(14) 0.0052(14) 0.0643(18)
C55 0.103(2) 0.0570(14) 0.102(2) 0.0156(14) 0.0009(17) 0.0286(14)
C56 0.0657(14) 0.0570(12) 0.0832(16) 0.0058(11) -0.0014(12) 0.0166(11)
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'