#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:39:44 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178746 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/00/4100072.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_4100072
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042803i
_journal_year                    2005
_chemical_formula_moiety         '[C19 H18 As]+ [C28 H40 Co S4]-'
_chemical_formula_sum            'C47 H58 As Co S4'
_chemical_formula_weight         885.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.20(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4045(6)
_cell_length_b                   13.0763(6)
_cell_length_c                   31.143(2)
_cell_measurement_temperature    100(2)
_cell_volume                     4637.1(4)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100072
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.66016(3) 1.10573(3) 0.260242(11) 0.01789(10) Uani 1 d . . .
S1 S 0.54037(6) 1.17408(6) 0.30358(2) 0.02028(16) Uani 1 d . . .
S2 S 0.76006(7) 1.04057(6) 0.31364(2) 0.02631(18) Uani 1 d . . .
S3 S 0.54982(6) 1.15919(6) 0.20600(2) 0.01890(16) Uani 1 d . . .
S4 S 0.78626(6) 1.04662(6) 0.21785(2) 0.02449(17) Uani 1 d . . .
C1 C 0.5931(2) 1.1430(2) 0.35656(8) 0.0179(6) Uani 1 d . . .
C2 C 0.5438(2) 1.1792(2) 0.39448(9) 0.0215(7) Uani 1 d . . .
C3 C 0.5969(2) 1.1471(2) 0.43368(9) 0.0251(7) Uani 1 d . . .
H3 H 0.5649 1.1707 0.4594 0.030 Uiso 1 calc R . .
C4 C 0.6942(2) 1.0823(2) 0.43731(9) 0.0226(7) Uani 1 d . . .
C5 C 0.7402(2) 1.0489(2) 0.39987(9) 0.0230(7) Uani 1 d . . .
H5 H 0.8057 1.0040 0.4013 0.028 Uiso 1 calc R . .
C6 C 0.6919(2) 1.0801(2) 0.35993(8) 0.0197(6) Uani 1 d . . .
C7 C 0.7524(3) 1.0509(3) 0.48108(9) 0.0317(8) Uani 1 d . . .
C8 C 0.8765(3) 1.0979(3) 0.48450(10) 0.0420(9) Uani 1 d . . .
H8A H 0.9214 1.0735 0.4606 0.063 Uiso 1 calc R . .
H8B H 0.9166 1.0775 0.5118 0.063 Uiso 1 calc R . .
H8C H 0.8705 1.1726 0.4833 0.063 Uiso 1 calc R . .
C9 C 0.6841(3) 1.0878(3) 0.51902(9) 0.0422(9) Uani 1 d . . .
H9A H 0.7229 1.0634 0.5460 0.063 Uiso 1 calc R . .
H9B H 0.6038 1.0610 0.5163 0.063 Uiso 1 calc R . .
H9C H 0.6818 1.1627 0.5191 0.063 Uiso 1 calc R . .
C10 C 0.7625(4) 0.9344(3) 0.48359(10) 0.0528(11) Uani 1 d . . .
H10A H 0.6837 0.9042 0.4821 0.079 Uiso 1 calc R . .
H10B H 0.8040 0.9150 0.5108 0.079 Uiso 1 calc R . .
H10C H 0.8062 0.9093 0.4595 0.079 Uiso 1 calc R . .
C11 C 0.4362(3) 1.2504(3) 0.39426(9) 0.0342(8) Uani 1 d . . .
C12 C 0.4587(3) 1.3507(3) 0.37041(11) 0.0503(10) Uani 1 d . . .
H12A H 0.3896 1.3950 0.3714 0.076 Uiso 1 calc R . .
H12B H 0.4739 1.3356 0.3404 0.076 Uiso 1 calc R . .
H12C H 0.5270 1.3854 0.3842 0.076 Uiso 1 calc R . .
C13 C 0.4059(3) 1.2815(3) 0.44016(10) 0.0551(12) Uani 1 d . . .
H13A H 0.3400 1.3298 0.4386 0.083 Uiso 1 calc R . .
H13B H 0.4744 1.3139 0.4549 0.083 Uiso 1 calc R . .
H13C H 0.3840 1.2205 0.4562 0.083 Uiso 1 calc R . .
C14 C 0.3275(3) 1.1952(3) 0.37383(11) 0.0571(12) Uani 1 d . . .
H14A H 0.2590 1.2403 0.3745 0.086 Uiso 1 calc R . .
H14B H 0.3130 1.1327 0.3901 0.086 Uiso 1 calc R . .
H14C H 0.3415 1.1775 0.3440 0.086 Uiso 1 calc R . .
C21 C 0.6212(2) 1.1246(2) 0.15909(8) 0.0176(6) Uani 1 d . . .
C22 C 0.5762(2) 1.1442(2) 0.11647(8) 0.0192(6) Uani 1 d . . .
C23 C 0.6472(2) 1.1186(2) 0.08311(9) 0.0227(7) Uani 1 d . . .
H23 H 0.6187 1.1325 0.0545 0.027 Uiso 1 calc R . .
C24 C 0.7586(2) 1.0734(2) 0.08941(9) 0.0223(7) Uani 1 d . . .
C25 C 0.7975(2) 1.0516(2) 0.13117(8) 0.0207(6) Uani 1 d . . .
H25 H 0.8714 1.0191 0.1364 0.025 Uiso 1 calc R . .
C26 C 0.7308(2) 1.0763(2) 0.16556(8) 0.0198(6) Uani 1 d . . .
C27 C 0.8391(3) 1.0560(2) 0.05204(9) 0.0274(7) Uani 1 d . . .
C28 C 0.9283(3) 1.1433(3) 0.05264(11) 0.0488(10) Uani 1 d . . .
H28A H 0.9756 1.1422 0.0799 0.073 Uiso 1 calc R . .
H28B H 0.8868 1.2087 0.0497 0.073 Uiso 1 calc R . .
H28C H 0.9798 1.1348 0.0287 0.073 Uiso 1 calc R . .
C29 C 0.7716(3) 1.0548(3) 0.00855(10) 0.0582(12) Uani 1 d . . .
H29A H 0.7125 1.0003 0.0081 0.087 Uiso 1 calc R . .
H29B H 0.8261 1.0424 -0.0141 0.087 Uiso 1 calc R . .
H29C H 0.7326 1.1209 0.0036 0.087 Uiso 1 calc R . .
C30 C 0.9058(3) 0.9557(3) 0.05747(11) 0.0492(10) Uani 1 d . . .
H30A H 0.8498 0.8990 0.0587 0.074 Uiso 1 calc R . .
H30B H 0.9555 0.9577 0.0842 0.074 Uiso 1 calc R . .
H30C H 0.9551 0.9457 0.0330 0.074 Uiso 1 calc R . .
C31 C 0.4538(2) 1.1915(2) 0.10589(9) 0.0247(7) Uani 1 d . . .
C32 C 0.4489(3) 1.3007(2) 0.12342(9) 0.0339(8) Uani 1 d . . .
H32A H 0.3718 1.3306 0.1156 0.051 Uiso 1 calc R . .
H32B H 0.5102 1.3420 0.1110 0.051 Uiso 1 calc R . .
H32C H 0.4615 1.2994 0.1548 0.051 Uiso 1 calc R . .
C33 C 0.4248(3) 1.1980(3) 0.05715(9) 0.0346(8) Uani 1 d . . .
H33A H 0.3455 1.2256 0.0518 0.052 Uiso 1 calc R . .
H33B H 0.4291 1.1296 0.0445 0.052 Uiso 1 calc R . .
H33C H 0.4816 1.2430 0.0441 0.052 Uiso 1 calc R . .
C34 C 0.3574(2) 1.1248(3) 0.12419(9) 0.0311(8) Uani 1 d . . .
H34A H 0.2804 1.1559 0.1173 0.047 Uiso 1 calc R . .
H34B H 0.3707 1.1195 0.1555 0.047 Uiso 1 calc R . .
H34C H 0.3595 1.0563 0.1114 0.047 Uiso 1 calc R . .
As1 As 0.23129(2) 0.95214(2) 0.242485(9) 0.01844(8) Uani 1 d . . .
C41 C 0.1921(2) 1.0877(2) 0.22424(8) 0.0180(6) Uani 1 d . . .
C42 C 0.2575(2) 1.1699(2) 0.24002(9) 0.0218(7) Uani 1 d . . .
H42 H 0.3214 1.1593 0.2604 0.026 Uiso 1 calc R . .
C43 C 0.2294(2) 1.2674(2) 0.22592(10) 0.0279(7) Uani 1 d . . .
H43 H 0.2743 1.3243 0.2364 0.034 Uiso 1 calc R . .
C44 C 0.1357(2) 1.2820(2) 0.19647(9) 0.0272(7) Uani 1 d . . .
H44 H 0.1169 1.3491 0.1866 0.033 Uiso 1 calc R . .
C45 C 0.0698(3) 1.2010(2) 0.18149(9) 0.0298(7) Uani 1 d . . .
H45 H 0.0047 1.2121 0.1617 0.036 Uiso 1 calc R . .
C46 C 0.0975(2) 1.1027(2) 0.19505(9) 0.0253(7) Uani 1 d . . .
H46 H 0.0521 1.0462 0.1845 0.030 Uiso 1 calc R . .
C51 C 0.1524(2) 0.8635(2) 0.20189(9) 0.0205(6) Uani 1 d . . .
C52 C 0.0397(3) 0.8308(2) 0.20875(10) 0.0279(7) Uani 1 d . . .
H52 H 0.0057 0.8446 0.2353 0.034 Uiso 1 calc R . .
C53 C -0.0229(3) 0.7778(3) 0.17669(10) 0.0359(8) Uani 1 d . . .
H53 H -0.1007 0.7557 0.1810 0.043 Uiso 1 calc R . .
C54 C 0.0272(3) 0.7571(2) 0.13856(10) 0.0337(8) Uani 1 d . . .
H54 H -0.0165 0.7208 0.1166 0.040 Uiso 1 calc R . .
C55 C 0.1406(3) 0.7885(2) 0.13184(9) 0.0301(7) Uani 1 d . . .
H55 H 0.1750 0.7732 0.1055 0.036 Uiso 1 calc R . .
C56 C 0.2036(3) 0.8422(2) 0.16372(9) 0.0248(7) Uani 1 d . . .
H56 H 0.2815 0.8642 0.1594 0.030 Uiso 1 calc R . .
C61 C 0.1762(2) 0.9335(2) 0.29858(8) 0.0199(6) Uani 1 d . . .
C62 C 0.0915(2) 0.9983(2) 0.31368(9) 0.0237(7) Uani 1 d . . .
H62 H 0.0592 1.0516 0.2960 0.028 Uiso 1 calc R . .
C63 C 0.0545(2) 0.9845(2) 0.35476(9) 0.0256(7) Uani 1 d . . .
H63 H -0.0041 1.0280 0.3653 0.031 Uiso 1 calc R . .
C64 C 0.1027(2) 0.9076(2) 0.38061(9) 0.0256(7) Uani 1 d . . .
H64 H 0.0772 0.8990 0.4089 0.031 Uiso 1 calc R . .
C65 C 0.1875(3) 0.8431(2) 0.36571(9) 0.0272(7) Uani 1 d . . .
H65 H 0.2201 0.7904 0.3837 0.033 Uiso 1 calc R . .
C66 C 0.2249(2) 0.8558(2) 0.32441(9) 0.0252(7) Uani 1 d . . .
H66 H 0.2830 0.8118 0.3139 0.030 Uiso 1 calc R . .
C71 C 0.3969(2) 0.9314(2) 0.24477(9) 0.0244(7) Uani 1 d . . .
H71A H 0.4341 0.9747 0.2673 0.037 Uiso 1 calc R . .
H71B H 0.4274 0.9492 0.2170 0.037 Uiso 1 calc R . .
H71C H 0.4143 0.8594 0.2513 0.037 Uiso 1 calc R . .
