#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:35:27 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178522 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062697.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_4062697
loop_
_publ_author_name
'Danopoulos, Andreas A.'
'Wright, Joseph A.'
'Motherwell, William B.'
'Ellwood, Simon'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049489l
_journal_year                    2004
_chemical_formula_moiety         'C40 H46 Co N6, 2(C4 H8 O), 2(C F3 O3 S)'
_chemical_formula_sum            'C50 H62 Co F6 N6 O8 S2'
_chemical_formula_weight         1112.11
_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                 98.507(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.351(3)
_cell_length_b                   17.219(4)
_cell_length_c                   22.515(5)
_cell_measurement_temperature    120(2)
_cell_volume                     5503(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.342
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062697
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3241(5) 0.0416(4) 0.5030(3) 0.0402(16) Uani 1 1 d . . .
C2 C 0.3582(4) 0.1662(4) 0.4670(3) 0.0380(16) Uani 1 1 d . . .
C3 C 0.5064(5) 0.1820(4) 0.5180(3) 0.0523(19) Uani 1 1 d . . .
H3 H 0.5652 0.2057 0.5322 0.063 Uiso 1 1 calc R . .
C4 C 0.4779(5) 0.1122(4) 0.5322(3) 0.0509(18) Uani 1 1 d . . .
H4 H 0.5128 0.0756 0.5582 0.061 Uiso 1 1 calc R . .
C5 C 0.4333(4) 0.2932(4) 0.4569(3) 0.0430(17) Uani 1 1 d . . .
C6 C 0.4087(5) 0.3509(4) 0.4946(3) 0.0480(18) Uani 1 1 d . . .
C7 C 0.4141(5) 0.4273(4) 0.4758(3) 0.057(2) Uani 1 1 d . . .
H7 H 0.3980 0.4683 0.5006 0.068 Uiso 1 1 calc R . .
C8 C 0.4428(5) 0.4445(5) 0.4210(3) 0.057(2) Uani 1 1 d . . .
H8 H 0.4474 0.4970 0.4087 0.069 Uiso 1 1 calc R . .
C9 C 0.4642(5) 0.3859(5) 0.3849(3) 0.0533(19) Uani 1 1 d . . .
H9 H 0.4829 0.3986 0.3474 0.064 Uiso 1 1 calc R . .
C10 C 0.4600(5) 0.3083(4) 0.4008(3) 0.0469(18) Uani 1 1 d . . .
C11 C 0.4848(6) 0.2438(5) 0.3611(3) 0.061(2) Uani 1 1 d . . .
H11 H 0.4427 0.1988 0.3664 0.073 Uiso 1 1 calc R . .
C12 C 0.4717(6) 0.2636(5) 0.2945(3) 0.068(2) Uani 1 1 d . . .
H12A H 0.4098 0.2876 0.2829 0.103 Uiso 1 1 calc R . .
H12B H 0.4759 0.2161 0.2712 0.103 Uiso 1 1 calc R . .
H12C H 0.5211 0.2999 0.2867 0.103 Uiso 1 1 calc R . .
C13 C 0.5867(7) 0.2171(6) 0.3800(4) 0.099(3) Uani 1 1 d . . .
H13A H 0.6298 0.2591 0.3732 0.149 Uiso 1 1 calc R . .
H13B H 0.5992 0.1716 0.3563 0.149 Uiso 1 1 calc R . .
H13C H 0.5962 0.2034 0.4227 0.149 Uiso 1 1 calc R . .
C14 C 0.3770(6) 0.3327(5) 0.5544(3) 0.061(2) Uani 1 1 d . . .
H14 H 0.3517 0.2784 0.5521 0.074 Uiso 1 1 calc R . .
C15 C 0.4577(6) 0.3356(5) 0.6067(3) 0.080(3) Uani 1 1 d . . .
H15A H 0.5095 0.3026 0.5976 0.121 Uiso 1 1 calc R . .
H15B H 0.4356 0.3169 0.6432 0.121 Uiso 1 1 calc R . .
H15C H 0.4800 0.3892 0.6127 0.121 Uiso 1 1 calc R . .
C16 C 0.2978(6) 0.3863(5) 0.5683(4) 0.077(3) Uani 1 1 d . . .
H16A H 0.3211 0.4398 0.5724 0.116 Uiso 1 1 calc R . .
H16B H 0.2768 0.3699 0.6058 0.116 Uiso 1 1 calc R . .
H16C H 0.2448 0.3835 0.5354 0.116 Uiso 1 1 calc R . .
C17 C 0.3355(5) -0.0260(4) 0.5351(3) 0.0451(17) Uani 1 1 d . . .
H17 H 0.3933 -0.0382 0.5597 0.054 Uiso 1 1 calc R . .
C18 C 0.2605(5) -0.0751(4) 0.5303(3) 0.0423(16) Uani 1 1 d . . .
H18 H 0.2662 -0.1221 0.5526 0.051 Uiso 1 1 calc R . .
C19 C 0.1754(5) -0.0588(4) 0.4939(3) 0.0418(16) Uani 1 1 d . . .
H19 H 0.1234 -0.0934 0.4907 0.050 Uiso 1 1 calc R . .
C20 C 0.1711(4) 0.0102(4) 0.4627(3) 0.0384(16) Uani 1 1 d . . .
C21 C 0.1111(4) 0.1060(4) 0.3938(3) 0.0371(15) Uani 1 1 d . . .
C22 C -0.0320(5) 0.0543(4) 0.3608(3) 0.0456(17) Uani 1 1 d . . .
H22 H -0.0930 0.0477 0.3386 0.055 Uiso 1 1 calc R . .
C23 C 0.0103(5) 0.0062(4) 0.4032(3) 0.0439(17) Uani 1 1 d . . .
H23 H -0.0150 -0.0400 0.4174 0.053 Uiso 1 1 calc R . .
C24 C 0.0082(4) 0.1750(4) 0.3101(3) 0.0376(16) Uani 1 1 d . . .
C25 C 0.0269(4) 0.1586(4) 0.2516(3) 0.0429(17) Uani 1 1 d . . .
C26 C 0.0017(5) 0.2152(4) 0.2088(3) 0.0481(18) Uani 1 1 d . . .
H26 H 0.0143 0.2072 0.1690 0.058 Uiso 1 1 calc R . .
C27 C -0.0404(5) 0.2817(4) 0.2221(3) 0.0492(18) Uani 1 1 d . . .
H27 H -0.0574 0.3192 0.1914 0.059 Uiso 1 1 calc R . .
C28 C -0.0590(5) 0.2962(4) 0.2791(3) 0.0485(18) Uani 1 1 d . . .
H28 H -0.0899 0.3429 0.2873 0.058 Uiso 1 1 calc R . .
C29 C -0.0329(5) 0.2426(4) 0.3250(3) 0.0439(17) Uani 1 1 d . . .
C30 C -0.0536(6) 0.2580(4) 0.3880(3) 0.058(2) Uani 1 1 d . . .
H30 H -0.0070 0.2277 0.4164 0.070 Uiso 1 1 calc R . .
C31 C -0.0449(5) 0.3422(5) 0.4069(3) 0.064(2) Uani 1 1 d . . .
H31A H 0.0172 0.3619 0.4010 0.097 Uiso 1 1 calc R . .
H31B H -0.0520 0.3467 0.4494 0.097 Uiso 1 1 calc R . .
H31C H -0.0941 0.3727 0.3825 0.097 Uiso 1 1 calc R . .
C32 C -0.1508(8) 0.2284(6) 0.3946(5) 0.110(4) Uani 1 1 d . . .
H32A H -0.1979 0.2551 0.3657 0.164 Uiso 1 1 calc R . .
H32B H -0.1634 0.2385 0.4354 0.164 Uiso 1 1 calc R . .
H32C H -0.1540 0.1724 0.3867 0.164 Uiso 1 1 calc R . .
C33 C 0.0714(5) 0.0822(4) 0.2360(3) 0.0513(19) Uani 1 1 d . . .
H33 H 0.1044 0.0596 0.2744 0.062 Uiso 1 1 calc R . .
C34 C 0.1454(5) 0.0932(5) 0.1943(3) 0.061(2) Uani 1 1 d . . .
H34A H 0.1774 0.0438 0.1899 0.092 Uiso 1 1 calc R . .
H34B H 0.1916 0.1320 0.2115 0.092 Uiso 1 1 calc R . .
H34C H 0.1146 0.1110 0.1549 0.092 Uiso 1 1 calc R . .
C35 C -0.0038(6) 0.0256(4) 0.2108(3) 0.069(2) Uani 1 1 d . . .
H35A H -0.0470 0.0172 0.2400 0.103 Uiso 1 1 calc R . .
H35B H 0.0255 -0.0239 0.2023 0.103 Uiso 1 1 calc R . .
H35C H -0.0387 0.0465 0.1735 0.103 Uiso 1 1 calc R . .
C36 C 0.2086(4) 0.3175(4) 0.4005(3) 0.0424(17) Uani 1 1 d . . .
H36 H 0.2055 0.3197 0.4423 0.051 Uiso 1 1 calc R . .
C37 C 0.1997(5) 0.3853(4) 0.3693(3) 0.0503(18) Uani 1 1 d . . .
H37 H 0.1908 0.4333 0.3885 0.060 Uiso 1 1 calc R . .
C38 C 0.2043(5) 0.3816(5) 0.3079(3) 0.055(2) Uani 1 1 d . . .
H38 H 0.1991 0.4274 0.2842 0.066 Uiso 1 1 calc R . .
C39 C 0.2162(5) 0.3117(5) 0.2827(3) 0.0517(19) Uani 1 1 d . . .
H39 H 0.2181 0.3080 0.2408 0.062 Uiso 1 1 calc R . .
C40 C 0.2256(5) 0.2463(4) 0.3176(3) 0.0463(17) Uani 1 1 d . . .
H40 H 0.2356 0.1979 0.2993 0.056 Uiso 1 1 calc R . .
C41 C 0.1712(5) 0.1614(5) 0.6074(3) 0.054(2) Uani 1 1 d . . .
C42 C 0.3282(8) -0.0606(6) 0.3229(5) 0.086(3) Uani 1 1 d . . .
C43 C 0.6773(6) 0.0261(5) 0.2853(4) 0.073(2) Uani 1 1 d . . .
H43A H 0.6600 0.0456 0.3235 0.088 Uiso 1 1 calc R . .
H43B H 0.6733 -0.0313 0.2848 0.088 Uiso 1 1 calc R . .
C44 C 0.6165(6) 0.0606(6) 0.2327(4) 0.083(3) Uani 1 1 d . . .
H44A H 0.5526 0.0713 0.2422 0.099 Uiso 1 1 calc R . .
H44B H 0.6113 0.0253 0.1976 0.099 Uiso 1 1 calc R . .
C45 C 0.6650(6) 0.1344(7) 0.2202(5) 0.099(3) Uani 1 1 d D . .
H45A H 0.6501 0.1492 0.1774 0.119 Uiso 1 1 calc R . .
H45B H 0.6472 0.1774 0.2454 0.119 Uiso 1 1 calc R . .
C46 C 0.7638(6) 0.1145(7) 0.2360(6) 0.127(5) Uani 1 1 d D . .
H46A H 0.7908 0.0991 0.1997 0.152 Uiso 1 1 calc R . .
H46B H 0.7997 0.1595 0.2547 0.152 Uiso 1 1 calc R . .
C47 C 0.1684(7) 0.6586(6) 0.4288(5) 0.0896(19) Uani 0.586(9) 1 d P A 1
H47A H 0.1632 0.6330 0.3891 0.108 Uiso 0.586(9) 1 calc PR A 1
H47B H 0.1041 0.6668 0.4387 0.108 Uiso 0.586(9) 1 calc PR A 1
C48 C 0.2284(11) 0.6065(10) 0.4787(9) 0.0896(19) Uani 0.586(9) 1 d PD A 1
H48A H 0.1926 0.5949 0.5120 0.108 Uiso 0.586(9) 1 calc PR A 1
H48B H 0.2475 0.5571 0.4615 0.108 Uiso 0.586(9) 1 calc PR A 1
C49 C 0.3098(11) 0.6552(8) 0.4989(9) 0.0896(19) Uani 0.586(9) 1 d PD A 1
H49A H 0.3236 0.6537 0.5433 0.108 Uiso 0.586(9) 1 calc PR A 1
H49B H 0.3654 0.6347 0.4828 0.108 Uiso 0.586(9) 1 calc PR A 1
C47' C 0.1684(7) 0.6586(6) 0.4288(5) 0.0896(19) Uani 0.414(9) 1 d P A 2
H47C H 0.1244 0.6598 0.4588 0.108 Uiso 0.414(9) 1 calc PR A 2
H47D H 0.1319 0.6475 0.3889 0.108 Uiso 0.414(9) 1 calc PR A 2
C48' C 0.2357(14) 0.6033(14) 0.4437(12) 0.0896(19) Uani 0.414(9) 1 d PD A 2
H48C H 0.2394 0.5709 0.4078 0.108 Uiso 0.414(9) 1 calc PR A 2
H48D H 0.2153 0.5692 0.4747 0.108 Uiso 0.414(9) 1 calc PR A 2
C49' C 0.3297(14) 0.6318(12) 0.4659(12) 0.0896(19) Uani 0.414(9) 1 d PD A 2
H49C H 0.3433 0.6314 0.5104 0.108 Uiso 0.414(9) 1 calc PR A 2
H49D H 0.3793 0.6030 0.4490 0.108 Uiso 0.414(9) 1 calc PR A 2
C50 C 0.2177(6) 0.7323(6) 0.4281(4) 0.097(3) Uani 1 1 d D . .
H50A H 0.1737 0.7759 0.4311 0.116 Uiso 1 1 calc R A 1
H50B H 0.2444 0.7379 0.3902 0.116 Uiso 1 1 calc R A 1
O8 O 0.2935(8) 0.7329(7) 0.4797(5) 0.0896(19) Uani 0.586(9) 1 d PD A 1
O8' O 0.3171(9) 0.7082(9) 0.4424(8) 0.0896(19) Uani 0.414(9) 1 d PD A 2
Co1 Co 0.23247(6) 0.15265(5) 0.42269(4) 0.0375(3) Uani 1 1 d . . .
F1 F 0.2352(3) 0.2120(3) 0.63232(17) 0.0746(14) Uani 1 1 d . . .
F2 F 0.1153(3) 0.1455(2) 0.64841(15) 0.0564(11) Uani 1 1 d . . .
F3 F 0.2126(3) 0.0974(3) 0.59548(18) 0.0785(15) Uani 1 1 d . . .
F4 F 0.2981(5) -0.0852(3) 0.3732(3) 0.1115(19) Uani 1 1 d . . .
F5 F 0.2562(4) -0.0642(3) 0.2772(3) 0.109(2) Uani 1 1 d . . .
F6 F 0.3920(5) -0.1085(3) 0.3107(3) 0.125(2) Uani 1 1 d . . .
N1 N 0.2429(4) 0.0594(3) 0.4674(2) 0.0369(13) Uani 1 1 d . . .
N2 N 0.3871(3) 0.1028(3) 0.5017(2) 0.0374(13) Uani 1 1 d . . .
N3 N 0.4322(4) 0.2143(3) 0.4774(2) 0.0436(14) Uani 1 1 d . . .
N4 N 0.0974(3) 0.0376(3) 0.4217(2) 0.0360(12) Uani 1 1 d . . .
N5 N 0.0284(4) 0.1151(3) 0.3551(2) 0.0392(13) Uani 1 1 d . . .
N6 N 0.2213(3) 0.2481(3) 0.3767(2) 0.0388(13) Uani 1 1 d . . .
O1 O 0.1726(3) 0.2159(2) 0.50189(17) 0.0430(11) Uani 1 1 d . . .
O2 O 0.0620(3) 0.2722(3) 0.5607(2) 0.0559(13) Uani 1 1 d . . .
O3 O 0.0364(3) 0.1429(3) 0.52081(19) 0.0502(12) Uani 1 1 d . . .
O4 O 0.2893(3) 0.0801(3) 0.34460(19) 0.0501(12) Uani 1 1 d . . .
O5 O 0.4449(4) 0.0332(3) 0.3828(2) 0.0683(15) Uani 1 1 d . . .
O6 O 0.4003(4) 0.0567(4) 0.2763(3) 0.0887(19) Uani 1 1 d . . .
O7 O 0.7687(4) 0.0518(4) 0.2770(3) 0.108(2) Uani 1 1 d . . .
S1 S 0.10173(12) 0.20367(10) 0.54014(7) 0.0425(5) Uani 1 1 d . . .
S2 S 0.37025(13) 0.03792(12) 0.33357(8) 0.0548(5) Uani 1 1 d . . .
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
C1 N1 1.349(8) . ?
C1 C17 1.367(9) . ?
C1 N2 1.392(8) . ?
C2 N3 1.340(8) . ?
C2 N2 1.371(8) . ?
C2 Co1 1.942(6) . ?
C3 C4 1.325(9) . ?
C3 N3 1.409(8) . ?
C3 H3 0.9500 . ?
C4 N2 1.389(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(9) . ?
C5 C10 1.399(9) . ?
C5 N3 1.436(8) . ?
C6 C7 1.387(9) . ?
C6 C14 1.518(9) . ?
C7 C8 1.390(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.358(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.501(10) . ?
C11 C12 1.522(10) . ?
C11 C13 1.532(11) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.525(10) . ?
C14 C16 1.531(11) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.360(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(9) . ?
C19 H19 0.9500 . ?
C20 N1 1.326(8) . ?
C20 N4 1.380(7) . ?
C21 N4 1.363(8) . ?
C21 N5 1.372(8) . ?
C21 Co1 1.941(6) . ?
C22 C23 1.338(9) . ?
C22 N5 1.376(8) . ?
C22 H22 0.9500 . ?
C23 N4 1.369(8) . ?
C23 H23 0.9500 . ?
C24 C29 1.369(9) . ?
C24 C25 1.411(9) . ?
C24 N5 1.446(8) . ?
C25 C26 1.382(9) . ?
C25 C33 1.526(9) . ?
C26 C27 1.348(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.372(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.515(9) . ?
C30 C31 1.511(10) . ?
C30 C32 1.512(11) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C35 1.502(10) . ?
C33 C34 1.529(9) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N6 1.333(8) . ?
C36 C37 1.359(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.352(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.368(9) . ?
C39 H39 0.9500 . ?
C40 N6 1.341(8) . ?
C40 H40 0.9500 . ?
C41 F3 1.299(8) . ?
C41 F1 1.329(8) . ?
C41 F2 1.337(7) . ?
C41 S1 1.836(7) . ?
C42 F6 1.291(10) . ?
C42 F4 1.339(11) . ?
C42 F5 1.347(10) . ?
C42 S2 1.805(10) . ?
C43 O7 1.422(9) . ?
C43 C44 1.488(11) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.494(12) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.451(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O7 1.416(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C50 1.455(12) . ?
C47 C48 1.588(18) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.455(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 O8 1.415(13) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C48' C49' 1.453(10) . ?
C48' H48C 0.9900 . ?
C48' H48D 0.9900 . ?
C49' O8' 1.419(16) . ?
C49' H49C 0.9900 . ?
C49' H49D 0.9900 . ?
C50 O8 1.470(11) . ?
C50 O8' 1.476(13) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
Co1 N1 1.890(5) . ?
Co1 N6 1.936(5) . ?
Co1 O1 2.358(4) . ?
Co1 O4 2.396(4) . ?
O1 S1 1.441(4) . ?
O2 S1 1.418(5) . ?
O3 S1 1.430(4) . ?
O4 S2 1.423(5) . ?
O5 S2 1.425(5) . ?
O6 S2 1.455(5) . ?
