#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:30:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180224 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/10/7111000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7111000
loop_
_publ_author_name
'Davies, John E.'
'Hope-Weeks, Louisa J.'
'Mays, Martin J.'
'Raithby, Paul R.'
_publ_section_title
;
 The formation of sulfur macrocycles containing dialkyne units
;
_journal_issue                   15
_journal_name_full               'Chemical Communications'
_journal_page_first              1411
_journal_paper_doi               10.1039/b003720f
_journal_year                    2000
_chemical_formula_sum            'C44 H24 Co8 O24 S6'
_chemical_formula_weight         1600.43
_chemical_name_systematic
; 
 ? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                102.693(2)
_cell_angle_beta                 101.976(2)
_cell_angle_gamma                91.827(2)
_cell_formula_units_Z            1
_cell_length_a                   9.2401(4)
_cell_length_b                   10.6059(4)
_cell_length_c                   15.5957(5)
_cell_measurement_temperature    180(2)
_cell_volume                     1453.75(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      180(2)
_diffrn_measurement_device       NoniusKappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10079
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    2.516
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.216
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.064
_refine_ls_goodness_of_fit_obs   0.940
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.065
_refine_ls_restrained_S_obs      0.942
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_obs          0.0389
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0831P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1419
_refine_ls_wR_factor_obs         0.1098
_reflns_number_observed          5125
_reflns_number_total             6587
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003720fsup1.cif
_cod_data_source_block           complex1b
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111000
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.04112(5) 0.18526(4) 0.31536(3) 0.02941(14) Uani 1 d . .
Co2 Co -0.20198(5) 0.06223(4) 0.24865(3) 0.03048(14) Uani 1 d . .
Co3 Co -0.25544(6) 0.35104(5) 0.08670(3) 0.0388(2) Uani 1 d . .
Co4 Co -0.31972(5) 0.48815(4) 0.22085(3) 0.02801(14) Uani 1 d . .
S1 S 0.02055(13) 0.65470(11) 0.15951(8) 0.0549(3) Uani 1 d D .
S2 S 0.44783(15) 0.82563(12) 0.34291(8) 0.0592(3) Uani 1 d D .
S3 S 0.39736(12) 0.70732(12) 0.59004(7) 0.0479(3) Uani 1 d D .
O1 O 0.1687(4) 0.0965(4) 0.1557(2) 0.0700(10) Uani 1 d . .
C1 C 0.1230(4) 0.1313(4) 0.2178(3) 0.0424(9) Uani 1 d . .
O2 O 0.2122(4) 0.4333(3) 0.4010(2) 0.0733(11) Uani 1 d . .
C2 C 0.1471(5) 0.3369(4) 0.3671(3) 0.0443(10) Uani 1 d . .
O3 O 0.1585(4) 0.0398(3) 0.4520(2) 0.0648(9) Uani 1 d . .
C3 C 0.1165(4) 0.0934(4) 0.3980(3) 0.0402(9) Uani 1 d . .
O4 O -0.1435(4) -0.1452(3) 0.3466(2) 0.0584(8) Uani 1 d . .
C4 C -0.1688(4) -0.0669(4) 0.3076(3) 0.0386(8) Uani 1 d . .
O5 O -0.5271(3) 0.0347(4) 0.2052(3) 0.0711(10) Uani 1 d . .
C5 C -0.4022(5) 0.0483(4) 0.2238(3) 0.0454(10) Uani 1 d . .
O6 O -0.1720(4) -0.0473(4) 0.0632(2) 0.0809(12) Uani 1 d . .
C6 C -0.1829(5) -0.0092(4) 0.1345(3) 0.0464(10) Uani 1 d . .
O7 O -0.5125(6) 0.1562(4) 0.0294(3) 0.108(2) Uani 1 d . .
C7 C -0.4158(6) 0.2307(4) 0.0488(3) 0.0634(15) Uani 1 d . .
O8 O -0.0359(8) 0.2031(6) 0.0090(4) 0.174(3) Uani 1 d . .
C8 C -0.1219(8) 0.2578(6) 0.0383(4) 0.090(2) Uani 1 d . .
O9 O -0.3090(4) 0.5320(3) -0.0340(2) 0.0635(9) Uani 1 d . .
C9 C -0.2881(5) 0.4625(4) 0.0120(2) 0.0479(10) Uani 1 d . .
O10 O -0.3923(3) 0.7176(2) 0.1454(2) 0.0451(7) Uani 1 d . .
C10 C -0.3644(4) 0.6303(3) 0.1749(2) 0.0344(8) Uani 1 d . .
O11 O -0.2108(5) 0.6123(3) 0.4123(2) 0.0717(11) Uani 1 d . .
C11 C -0.2586(5) 0.5645(4) 0.3381(3) 0.0438(9) Uani 1 d . .
O12 O -0.6132(3) 0.3631(3) 0.2153(2) 0.0662(9) Uani 1 d . .
C12 C -0.5015(4) 0.4109(4) 0.2180(3) 0.0404(9) Uani 1 d . .
C13 C -0.1514(3) 0.2481(3) 0.2632(2) 0.0253(7) Uani 1 d . .
C14 C -0.1879(3) 0.3447(3) 0.2140(2) 0.0268(7) Uani 1 d . .
C15 C -0.1260(4) 0.4514(3) 0.1963(2) 0.0323(7) Uani 1 d . .
C16 C 0.0212(4) 0.5263(4) 0.2202(3) 0.0521(11) Uani 1 d . .
H16A H 0.0977(4) 0.4670(4) 0.2055(3) 0.062 Uiso 1 calc R .
H16B H 0.0472(4) 0.5648(4) 0.2858(3) 0.062 Uiso 1 calc R .
C17 C 0.1544(7) 0.7716(6) 0.2400(4) 0.0506(7) Uiso 0.70 d PD 1
H17A H 0.1482(7) 0.8561(6) 0.2228(4) 0.061 Uiso 0.70 calc PR 1
H17B H 0.1298(7) 0.7832(6) 0.2999(4) 0.061 Uiso 0.70 calc PR 1
C18 C 0.3120(7) 0.7321(6) 0.2465(4) 0.0506(7) Uiso 0.70 d PD 1
H18A H 0.3436(7) 0.7400(6) 0.1909(4) 0.061 Uiso 0.70 calc PR 1
H18B H 0.3122(7) 0.6396(6) 0.2488(4) 0.061 Uiso 0.70 calc PR 1
C17' C 0.2336(16) 0.7116(14) 0.2056(9) 0.0506(7) Uiso 0.30 d PD 2
H17C H 0.2926(16) 0.6359(14) 0.2092(9) 0.061 Uiso 0.30 calc PR 2
H17D H 0.2696(16) 0.7597(14) 0.1654(9) 0.061 Uiso 0.30 calc PR 2
C18' C 0.2477(15) 0.7965(14) 0.2961(9) 0.0506(7) Uiso 0.30 d PD 2
H18C H 0.1986(15) 0.7533(14) 0.3339(9) 0.061 Uiso 0.30 calc PR 2
H18D H 0.2026(15) 0.8790(14) 0.2921(9) 0.061 Uiso 0.30 calc PR 2
C19 C 0.3924(10) 0.7255(8) 0.4137(5) 0.0506(7) Uiso 0.50 d PD 1
H19A H 0.2830(10) 0.7096(8) 0.4001(5) 0.061 Uiso 0.50 calc PR 1
H19B H 0.4358(10) 0.6408(8) 0.4026(5) 0.061 Uiso 0.50 calc PR 1
C20 C 0.4492(10) 0.7986(9) 0.5113(6) 0.0506(7) Uiso 0.50 d PD 1
H20A H 0.4074(10) 0.8840(9) 0.5209(6) 0.061 Uiso 0.50 calc PR 1
H20B H 0.5586(10) 0.8138(9) 0.5239(6) 0.061 Uiso 0.50 calc PR 1
C19' C 0.4382(10) 0.8318(8) 0.4608(6) 0.0506(7) Uiso 0.50 d PD 2
H19C H 0.5258(10) 0.8852(8) 0.5017(6) 0.061 Uiso 0.50 calc PR 2
H19D H 0.3483(10) 0.8739(8) 0.4733(6) 0.061 Uiso 0.50 calc PR 2
C20' C 0.4338(10) 0.7001(8) 0.4797(5) 0.0506(7) Uiso 0.50 d PD 2
H20C H 0.5300(10) 0.6630(8) 0.4764(5) 0.061 Uiso 0.50 calc PR 2
H20D H 0.3552(10) 0.6426(8) 0.4335(5) 0.061 Uiso 0.50 calc PR 2
C21 C 0.1990(4) 0.7271(4) 0.5706(2) 0.0386(8) Uani 1 d . .
H21A H 0.1743(4) 0.7866(4) 0.5298(2) 0.046 Uiso 1 calc R .
H21B H 0.1434(4) 0.6421(4) 0.5407(2) 0.046 Uiso 1 calc R .
C22 C 0.1526(4) 0.7798(3) 0.6561(2) 0.0287(7) Uani 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'
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'
O O 0.0106 0.0060 '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
C2 Co1 C3 99.1(2) . .
C2 Co1 C1 100.7(2) . .
C3 Co1 C1 107.2(2) . .
C2 Co1 C22 102.0(2) . 2_566
C3 Co1 C22 101.2(2) . 2_566
C1 Co1 C22 139.94(15) . 2_566
C2 Co1 C13 100.0(2) . .
C3 Co1 C13 139.8(2) . .
C1 Co1 C13 103.51(15) . .
C22 Co1 C13 40.10(13) 2_566 .
C2 Co1 Co2 149.40(15) . .
C3 Co1 Co2 99.98(12) . .
C1 Co1 Co2 96.28(12) . .
C22 Co1 Co2 50.69(9) 2_566 .
C13 Co1 Co2 50.91(9) . .
C5 Co2 C4 98.9(2) . .
C5 Co2 C6 96.3(2) . .
C4 Co2 C6 104.6(2) . .
C5 Co2 C22 102.6(2) . 2_566
C4 Co2 C22 104.1(2) . 2_566
C6 Co2 C22 142.4(2) . 2_566
C5 Co2 C13 103.5(2) . .
C4 Co2 C13 141.43(14) . .
C6 Co2 C13 103.6(2) . .
C22 Co2 C13 40.57(13) 2_566 .
C5 Co2 Co1 152.35(13) . .
C4 Co2 Co1 96.46(12) . .
C6 Co2 Co1 101.84(13) . .
C22 Co2 Co1 51.08(10) 2_566 .
C13 Co2 Co1 52.08(9) . .
C8 Co3 C9 99.3(2) . .
C8 Co3 C7 99.4(3) . .
C9 Co3 C7 105.6(2) . .
C8 Co3 C15 99.5(3) . .
C9 Co3 C15 104.8(2) . .
C7 Co3 C15 140.8(2) . .
C8 Co3 C14 100.3(2) . .
C9 Co3 C14 142.8(2) . .
C7 Co3 C14 102.1(2) . .
C15 Co3 C14 40.66(14) . .
C8 Co3 Co4 148.4(2) . .
C9 Co3 Co4 98.78(13) . .
C7 Co3 Co4 100.5(2) . .
C15 Co3 Co4 50.58(11) . .
C14 Co3 Co4 51.48(9) . .
C11 Co4 C10 100.1(2) . .
C11 Co4 C12 101.5(2) . .
C10 Co4 C12 103.9(2) . .
C11 Co4 C15 97.5(2) . .
C10 Co4 C15 103.8(2) . .
C12 Co4 C15 142.8(2) . .
C11 Co4 C14 99.1(2) . .
C10 Co4 C14 141.5(2) . .
C12 Co4 C14 104.5(2) . .
C15 Co4 C14 40.56(14) . .
C11 Co4 Co3 146.43(15) . .
C10 Co4 Co3 97.81(11) . .
C12 Co4 Co3 101.36(13) . .
C15 Co4 Co3 50.50(10) . .
C14 Co4 Co3 51.24(9) . .
C17 S1 C16 100.0(3) . .
C16 S1 C17' 95.5(5) . .
C18 S2 C19 90.1(3) . .
C18' S2 C19' 96.2(5) . .
C20' S3 C21 101.9(3) . .
C21 S3 C20 99.7(3) . .
O1 C1 Co1 177.6(4) . .
O2 C2 Co1 178.6(4) . .
O3 C3 Co1 176.3(4) . .
O4 C4 Co2 177.5(3) . .
O5 C5 Co2 176.8(4) . .
O6 C6 Co2 176.5(4) . .
O7 C7 Co3 177.0(4) . .
O8 C8 Co3 177.8(8) . .
O9 C9 Co3 179.5(4) . .
O10 C10 Co4 179.2(3) . .
O11 C11 Co4 175.8(4) . .
O12 C12 Co4 179.3(4) . .
C22 C13 C14 141.9(3) 2_566 .
C22 C13 Co2 69.1(2) 2_566 .
C14 C13 Co2 137.9(2) . .
C22 C13 Co1 68.5(2) 2_566 .
C14 C13 Co1 132.9(2) . .
Co2 C13 Co1 77.01(11) . .
C15 C14 C13 141.0(3) . .
C15 C14 Co3 68.4(2) . .
C13 C14 Co3 137.0(2) . .
C15 C14 Co4 68.3(2) . .
C13 C14 Co4 135.2(3) . .
Co3 C14 Co4 77.28(11) . .
C14 C15 C16 138.0(3) . .
C14 C15 Co3 70.9(2) . .
C16 C15 Co3 136.0(3) . .
C14 C15 Co4 71.2(2) . .
C16 C15 Co4 134.5(3) . .
Co3 C15 Co4 78.92(13) . .
C15 C16 S1 111.3(3) . .
C18 C17 S1 112.7(4) . .
C17 C18 S2 115.1(4) . .
C18' C17' S1 106.6(10) . .
C17' C18' S2 104.9(10) . .
C20 C19 S2 107.3(6) . .
C19 C20 S3 111.4(6) . .
C20' C19' S2 112.0(6) . .
C19' C20' S3 110.8(6) . .
C22 C21 S3 111.5(2) . .
C13 C22 C21 140.9(3) 2_566 .
C13 C22 Co2 70.3(2) 2_566 2_566
C21 C22 Co2 135.7(3) . 2_566
C13 C22 Co1 71.4(2) 2_566 2_566
C21 C22 Co1 132.8(2) . 2_566
Co2 C22 Co1 78.22(13) 2_566 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 C2 1.788(4) .
Co1 C3 1.821(4) .
Co1 C1 1.827(4) .
Co1 C22 1.959(4) 2_566
Co1 C13 1.996(3) .
Co1 Co2 2.4652(6) .
Co2 C5 1.804(4) .
Co2 C4 1.811(4) .
Co2 C6 1.822(4) .
Co2 C22 1.948(3) 2_566
Co2 C13 1.964(3) .
Co3 C8 1.790(6) .
Co3 C9 1.824(4) .
Co3 C7 1.833(5) .
Co3 C15 1.939(3) .
Co3 C14 1.971(3) .
Co3 Co4 2.4656(7) .
Co4 C11 1.791(4) .
Co4 C10 1.830(4) .
Co4 C12 1.833(4) .
Co4 C15 1.941(4) .
Co4 C14 1.978(3) .
S1 C17 1.793(6) .
S1 C16 1.821(4) .
S1 C17' 1.976(14) .
S2 C18 1.817(6) .
S2 C19 1.823(9) .
S2 C18' 1.831(13) .
S2 C19' 1.846(9) .
S3 C20' 1.807(9) .
S3 C21 1.821(4) .
S3 C20 1.847(9) .
O1 C1 1.129(5) .
O2 C2 1.131(4) .
O3 C3 1.128(5) .
O4 C4 1.136(5) .
O5 C5 1.127(5) .
O6 C6 1.123(5) .
O7 C7 1.118(6) .
O8 C8 1.114(7) .
O9 C9 1.132(5) .
O10 C10 1.135(4) .
O11 C11 1.144(4) .
O12 C12 1.125(5) .
C13 C22 1.356(5) 2_566
C13 C14 1.418(5) .
C14 C15 1.359(5) .
C15 C16 1.487(5) .
C17 C18 1.518(9) .
C17' C18' 1.48(2) .
C19 C20 1.523(10) .
C19' C20' 1.490(12) .
C21 C22 1.484(5) .
C22 C13 1.356(5) 2_566
C22 Co2 1.948(3) 2_566
C22 Co1 1.959(3) 2_566
