#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100378.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_4100378
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C34 H40 Co2 N O6 P S'
_chemical_formula_sum            'C34 H40 Co2 N O6 P S'
_chemical_formula_weight         739.56
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3233(6)
_cell_length_b                   11.2864(6)
_cell_length_c                   31.2034(18)
_cell_measurement_temperature    298(2)
_cell_volume                     3635.6(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.351
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4100378
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
Co1 Co 0.68188(6) 0.44407(5) 0.050405(17) 0.04176(16) Uani 1 1 d . . .
Co2 Co 0.49085(6) 0.39300(5) 0.095514(18) 0.04322(16) Uani 1 1 d . . .
S1 S 0.75243(10) 0.61006(10) 0.08649(3) 0.0375(2) Uani 1 1 d . . .
P1 P 0.51124(11) 0.55723(9) 0.13365(3) 0.0365(2) Uani 1 1 d . . .
O1 O 0.7134(3) 0.6841(2) 0.16613(8) 0.0423(7) Uani 1 1 d . . .
O2 O 0.5321(4) 0.5519(4) -0.01884(12) 0.0856(12) Uani 1 1 d . . .
O3 O 0.9082(5) 0.3719(4) 0.00176(14) 0.1054(16) Uani 1 1 d . . .
O4 O 0.3869(5) 0.2378(4) 0.16148(15) 0.1159(18) Uani 1 1 d . . .
O5 O 0.2639(4) 0.4006(4) 0.03930(13) 0.1034(15) Uani 1 1 d . . .
O6 O 0.7563(3) 0.3130(3) 0.16421(10) 0.0557(9) Uani 1 1 d . . .
N1 N 0.8281(4) 0.1790(3) 0.11621(13) 0.0595(11) Uani 1 1 d . . .
C1 C 0.8490(4) 0.6915(4) 0.17708(13) 0.0441(11) Uani 1 1 d . . .
H1A H 0.8750 0.6167 0.1905 0.053 Uiso 1 1 calc R . .
C2 C 0.8590(5) 0.7893(4) 0.21025(15) 0.0600(14) Uani 1 1 d . . .
H2A H 0.8257 0.8623 0.1981 0.072 Uiso 1 1 calc R . .
H2B H 0.8054 0.7691 0.2347 0.072 Uiso 1 1 calc R . .
C3 C 0.9967(5) 0.8097(4) 0.22539(17) 0.0672(15) Uani 1 1 d . . .
H3A H 1.0256 0.7377 0.2401 0.081 Uiso 1 1 calc R . .
C4 C 1.0838(5) 0.8287(4) 0.1878(2) 0.0732(17) Uani 1 1 d . . .
H4A H 1.1725 0.8345 0.1978 0.088 Uiso 1 1 calc R . .
H4B H 1.0615 0.9033 0.1742 0.088 Uiso 1 1 calc R . .
C5 C 1.0748(5) 0.7299(4) 0.15467(17) 0.0634(15) Uani 1 1 d . . .
H5A H 1.1048 0.6564 0.1674 0.076 Uiso 1 1 calc R . .
H5B H 1.1310 0.7484 0.1307 0.076 Uiso 1 1 calc R . .
C6 C 0.9360(4) 0.7132(4) 0.13835(14) 0.0424(11) Uani 1 1 d . . .
H6A H 0.9092 0.7890 0.1258 0.051 Uiso 1 1 calc R . .
C7 C 0.9272(4) 0.6192(4) 0.10220(13) 0.0430(11) Uani 1 1 d . . .
C8 C 1.0041(7) 0.9128(5) 0.25759(19) 0.106(2) Uani 1 1 d . . .
H8A H 1.0927 0.9258 0.2656 0.159 Uiso 1 1 calc R . .
H8B H 0.9542 0.8936 0.2826 0.159 Uiso 1 1 calc R . .
H8C H 0.9700 0.9833 0.2446 0.159 Uiso 1 1 calc R . .
C9 C 0.9937(5) 0.6624(5) 0.06115(15) 0.0650(13) Uani 1 1 d . . .
H9A H 1.0852 0.6692 0.0660 0.098 Uiso 1 1 calc R . .
H9B H 0.9593 0.7383 0.0532 0.098 Uiso 1 1 calc R . .
H9C H 0.9782 0.6067 0.0385 0.098 Uiso 1 1 calc R . .
C10 C 0.9794(5) 0.4979(4) 0.11539(14) 0.0512(12) Uani 1 1 d . . .
H10A H 1.0695 0.5047 0.1226 0.077 Uiso 1 1 calc R . .
H10B H 0.9693 0.4432 0.0921 0.077 Uiso 1 1 calc R . .
H10C H 0.9322 0.4696 0.1398 0.077 Uiso 1 1 calc R . .
C11 C 0.6858(4) 0.5872(3) 0.13998(11) 0.0342(9) Uani 1 1 d . . .
H11A H 0.7267 0.5169 0.1524 0.041 Uiso 1 1 calc R . .
C12 C 0.5941(5) 0.5131(4) 0.00868(16) 0.0547(13) Uani 1 1 d . . .
C13 C 0.8211(6) 0.4018(4) 0.02144(15) 0.0607(13) Uani 1 1 d . . .
C14 C 0.4273(5) 0.3000(5) 0.13568(19) 0.0668(15) Uani 1 1 d . . .
C15 C 0.3529(5) 0.4041(5) 0.06158(16) 0.0616(14) Uani 1 1 d . . .
C16 C 0.5953(4) 0.2936(4) 0.05937(15) 0.0516(12) Uani 1 1 d . . .
H16A H 0.5806 0.2220 0.0423 0.062 Uiso 1 1 calc R . .
C17 C 0.6651(4) 0.3210(3) 0.09449(13) 0.0418(10) Uani 1 1 d . . .
C18 C 0.7513(4) 0.2710(4) 0.12814(16) 0.0453(11) Uani 1 1 d . . .
C19 C 0.8199(5) 0.1154(5) 0.07586(17) 0.0710(15) Uani 1 1 d . . .
H19A H 0.9054 0.0867 0.0682 0.085 Uiso 1 1 calc R . .
H19B H 0.7919 0.1697 0.0536 0.085 Uiso 1 1 calc R . .
C20 C 0.7273(8) 0.0118(5) 0.0775(2) 0.121(3) Uani 1 1 d . . .
H20A H 0.7250 -0.0265 0.0501 0.182 Uiso 1 1 calc R . .
H20B H 0.6422 0.0397 0.0847 0.182 Uiso 1 1 calc R . .
H20C H 0.7560 -0.0436 0.0988 0.182 Uiso 1 1 calc R . .
C21 C 0.9195(6) 0.1314(5) 0.1482(2) 0.0824(18) Uani 1 1 d . . .
H21A H 0.9161 0.0455 0.1475 0.099 Uiso 1 1 calc R . .
H21B H 0.8923 0.1567 0.1765 0.099 Uiso 1 1 calc R . .
C22 C 1.0556(6) 0.1703(6) 0.1410(3) 0.115(3) Uani 1 1 d . . .
H22A H 1.1101 0.1380 0.1630 0.173 Uiso 1 1 calc R . .
H22B H 1.0598 0.2552 0.1418 0.173 Uiso 1 1 calc R . .
H22C H 1.0845 0.1426 0.1135 0.173 Uiso 1 1 calc R . .
C23 C 0.4477(4) 0.6987(4) 0.11368(13) 0.0373(10) Uani 1 1 d . . .
C24 C 0.3843(4) 0.7027(4) 0.07475(14) 0.0525(13) Uani 1 1 d . . .
H24A H 0.3733 0.6334 0.0591 0.063 Uiso 1 1 calc R . .
C25 C 0.3368(5) 0.8088(5) 0.05866(16) 0.0668(15) Uani 1 1 d . . .
H25A H 0.2967 0.8108 0.0320 0.080 Uiso 1 1 calc R . .
C26 C 0.3492(5) 0.9103(5) 0.08221(17) 0.0675(15) Uani 1 1 d . . .
H26A H 0.3136 0.9807 0.0722 0.081 Uiso 1 1 calc R . .
C27 C 0.4135(5) 0.9088(4) 0.12029(16) 0.0645(14) Uani 1 1 d . . .
H27A H 0.4233 0.9785 0.1358 0.077 Uiso 1 1 calc R . .
C28 C 0.4644(4) 0.8040(4) 0.13602(15) 0.0534(12) Uani 1 1 d . . .
H28A H 0.5100 0.8041 0.1617 0.064 Uiso 1 1 calc R . .
C29 C 0.4659(4) 0.5540(4) 0.19058(12) 0.0418(10) Uani 1 1 d . . .
C30 C 0.3704(4) 0.6233(4) 0.20819(15) 0.0573(13) Uani 1 1 d . . .
H30A H 0.3242 0.6750 0.1907 0.069 Uiso 1 1 calc R . .
C31 C 0.3417(5) 0.6175(5) 0.25174(16) 0.0748(16) Uani 1 1 d . . .
H31A H 0.2777 0.6658 0.2634 0.090 Uiso 1 1 calc R . .
C32 C 0.4077(6) 0.5409(6) 0.27703(15) 0.0786(17) Uani 1 1 d . . .
H32A H 0.3895 0.5367 0.3062 0.094 Uiso 1 1 calc R . .
C33 C 0.5002(7) 0.4706(6) 0.25978(16) 0.094(2) Uani 1 1 d . . .
H33A H 0.5449 0.4179 0.2773 0.113 Uiso 1 1 calc R . .
C34 C 0.5294(5) 0.4757(5) 0.21681(16) 0.0710(16) Uani 1 1 d . . .
H34A H 0.5925 0.4259 0.2055 0.085 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C13 1.763(6) . ?
Co1 C12 1.767(5) . ?
Co1 C16 1.940(5) . ?
Co1 C17 1.963(4) . ?
Co1 S1 2.3039(12) . ?
Co1 Co2 2.4904(8) . ?
Co2 C14 1.761(6) . ?
Co2 C15 1.780(5) . ?
Co2 C16 1.922(5) . ?
Co2 C17 1.974(4) . ?
Co2 P1 2.2127(12) . ?
S1 C11 1.824(4) . ?
S1 C7 1.873(4) . ?
P1 C23 1.835(4) . ?
P1 C29 1.837(4) . ?
P1 C11 1.844(4) . ?
O1 C11 1.394(4) . ?
O1 C1 1.443(5) . ?
O2 C12 1.157(5) . ?
O3 C13 1.140(6) . ?
O4 C14 1.147(6) . ?
O5 C15 1.153(5) . ?
O6 C18 1.222(5) . ?
N1 C18 1.359(5) . ?
N1 C19 1.452(6) . ?
N1 C21 1.475(6) . ?
C1 C2 1.517(5) . ?
C1 C6 1.525(6) . ?
C2 C3 1.515(6) . ?
C3 C4 1.494(7) . ?
C3 C8 1.539(6) . ?
C4 C5 1.523(6) . ?
C5 C6 1.532(6) . ?
C6 C7 1.551(6) . ?
C7 C10 1.528(5) . ?
C7 C9 1.533(6) . ?
C16 C17 1.348(6) . ?
C17 C18 1.487(6) . ?
C19 C20 1.511(8) . ?
C21 C22 1.489(8) . ?
C23 C24 1.381(5) . ?
C23 C28 1.389(6) . ?
C24 C25 1.387(6) . ?
C25 C26 1.367(7) . ?
C26 C27 1.361(6) . ?
C27 C28 1.384(6) . ?
C29 C34 1.372(6) . ?
C29 C30 1.373(6) . ?
C30 C31 1.392(6) . ?
C31 C32 1.354(7) . ?
C32 C33 1.353(7) . ?
C33 C34 1.375(7) . ?
