#------------------------------------------------------------------------------
#$Date: 2022-09-15 03:04:42 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277859 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/09/4300991.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_4300991
loop_
_publ_author_name
'Sisley, Margaret J.'
'Ferguson, Michael J.'
'Jordan, Robert B.'
_publ_section_title
;
 Reaction of Thiols with N-Bonded Sulfenamide Complexes of Cobalt(III):
 Steric Effect and Reaction Pathway
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              293
_journal_page_last               299
_journal_paper_doi               10.1021/ic048926l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C9 H27 Co N6 O2 S, 3.5(H2 O), 2(Br)'
_chemical_formula_sum            'C9 H34 Br2 Co N6 O5.5 S'
_chemical_formula_weight         565.23
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.938(2)
_cell_angle_beta                 91.761(2)
_cell_angle_gamma                111.092(2)
_cell_formula_units_Z            4
_cell_length_a                   12.4937(12)
_cell_length_b                   12.9888(13)
_cell_length_c                   14.2417(14)
_cell_measurement_temperature    193(2)
_cell_volume                     2104.7(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.784
_cod_duplicate_entry             4308404
_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_original_formula_sum        'C9 H34 Br2 Co N6 O5.50 S'
_cod_database_code               4300991
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
Br1 Br 0.34324(6) 0.49433(6) 0.75917(5) 0.02960(18) Uani 1 1 d . . .
Br2 Br -0.14566(6) 0.38201(6) 0.07405(5) 0.02595(17) Uani 1 1 d . . .
Br3 Br 0.78194(6) 0.04475(6) 0.07641(5) 0.02635(17) Uani 1 1 d . . .
Br4 Br 0.17473(7) 0.60666(8) 0.41076(5) 0.0447(2) Uani 1 1 d . . .
Co1 Co 0.11134(7) 0.25626(7) -0.08153(6) 0.01615(19) Uani 1 1 d . . .
S1 S 0.22405(15) 0.44406(13) 0.11125(11) 0.0227(4) Uani 1 1 d . . .
O11 O 0.0984(4) 0.0511(4) 0.1523(3) 0.0250(10) Uani 1 1 d . . .
O12 O 0.2794(4) 0.1398(4) 0.2244(3) 0.0309(11) Uani 1 1 d . . .
N11 N 0.1150(4) 0.3870(4) 0.0163(3) 0.0188(12) Uani 1 1 d . . .
H11A H 0.1183 0.4438 -0.0149 0.023 Uiso 1 1 calc R . .
H11B H 0.0457 0.3667 0.0421 0.023 Uiso 1 1 calc R . .
N12 N 0.1282(4) 0.1764(4) 0.0215(3) 0.0185(11) Uani 1 1 d . . .
H12A H 0.0562 0.1491 0.0420 0.022 Uiso 1 1 calc R . .
H12B H 0.1422 0.1142 -0.0092 0.022 Uiso 1 1 calc R . .
N13 N 0.0784(5) 0.3304(4) -0.1817(4) 0.0236(12) Uani 1 1 d . . .
H13A H 0.1270 0.4051 -0.1691 0.028 Uiso 1 1 calc R . .
H13B H 0.0902 0.2958 -0.2409 0.028 Uiso 1 1 calc R . .
N14 N -0.0576(4) 0.1830(4) -0.0877(3) 0.0198(12) Uani 1 1 d . . .
H14A H -0.0778 0.1064 -0.0941 0.024 Uiso 1 1 calc R . .
H14B H -0.0822 0.2103 -0.0315 0.024 Uiso 1 1 calc R . .
N15 N 0.2787(4) 0.3241(4) -0.0862(4) 0.0223(12) Uani 1 1 d . . .
H15A H 0.2956 0.3855 -0.1144 0.027 Uiso 1 1 calc R . .
H15B H 0.3158 0.3488 -0.0247 0.027 Uiso 1 1 calc R . .
N16 N 0.1181(5) 0.1318(4) -0.1826(4) 0.0231(12) Uani 1 1 d . . .
H16A H 0.1119 0.0705 -0.1566 0.028 Uiso 1 1 calc R . .
H16B H 0.0578 0.1100 -0.2300 0.028 Uiso 1 1 calc R . .
C11 C 0.1946(5) 0.3276(5) 0.1746(4) 0.0191(14) Uani 1 1 d . . .
C12 C 0.2103(5) 0.2244(5) 0.1102(4) 0.0188(14) Uani 1 1 d . . .
H12 H 0.2905 0.2497 0.0910 0.023 Uiso 1 1 calc R . .
C13 C -0.0436(6) 0.3218(6) -0.1824(5) 0.0263(16) Uani 1 1 d . . .
H13C H -0.0700 0.3344 -0.2439 0.032 Uiso 1 1 calc R . .
H13D H -0.0510 0.3792 -0.1292 0.032 Uiso 1 1 calc R . .
C14 C -0.1147(6) 0.2052(6) -0.1702(5) 0.0309(17) Uani 1 1 d . . .
H14C H -0.1938 0.2001 -0.1577 0.037 Uiso 1 1 calc R . .
H14D H -0.1199 0.1487 -0.2294 0.037 Uiso 1 1 calc R . .
C15 C 0.3202(6) 0.2393(6) -0.1424(5) 0.0282(16) Uani 1 1 d . . .
H15C H 0.3945 0.2779 -0.1666 0.034 Uiso 1 1 calc R . .
H15D H 0.3319 0.1898 -0.1014 0.034 Uiso 1 1 calc R . .
C16 C 0.2302(6) 0.1713(6) -0.2245(5) 0.0280(16) Uani 1 1 d . . .
H16C H 0.2475 0.1060 -0.2583 0.034 Uiso 1 1 calc R . .
H16D H 0.2271 0.2182 -0.2711 0.034 Uiso 1 1 calc R . .
C17 C 0.2896(6) 0.3830(6) 0.2587(5) 0.0283(16) Uani 1 1 d . . .
H17A H 0.2841 0.3297 0.3003 0.034 Uiso 1 1 calc R . .
H17B H 0.2807 0.4506 0.2957 0.034 Uiso 1 1 calc R . .
H17C H 0.3651 0.4044 0.2339 0.034 Uiso 1 1 calc R . .
C18 C 0.0778(6) 0.2983(6) 0.2114(5) 0.0271(16) Uani 1 1 d . . .
H18A H 0.0653 0.2375 0.2463 0.033 Uiso 1 1 calc R . .
H18B H 0.0178 0.2733 0.1570 0.033 Uiso 1 1 calc R . .
H18C H 0.0744 0.3651 0.2548 0.033 Uiso 1 1 calc R . .
C19 C 0.1956(6) 0.1299(5) 0.1681(4) 0.0202(14) Uani 1 1 d . . .
Co2 Co 0.59844(7) 0.19201(7) 0.30750(5) 0.01469(19) Uani 1 1 d . . .
S2 S 0.51318(15) 0.36916(13) 0.43084(11) 0.0217(4) Uani 1 1 d . . .
O21 O 0.5279(5) 0.0934(4) 0.6034(3) 0.0376(13) Uani 1 1 d . . .
O22 O 0.3398(5) 0.0380(5) 0.5661(4) 0.0486(15) Uani 1 1 d . . .
N21 N 0.5017(4) 0.2833(4) 0.3175(4) 0.0210(12) Uani 1 1 d . . .
H21A H 0.5208 0.3285 0.2733 0.025 Uiso 1 1 calc R . .
H21B H 0.4259 0.2354 0.3010 0.025 Uiso 1 1 calc R . .
N22 N 0.5767(5) 0.1744(5) 0.4409(4) 0.0259(13) Uani 1 1 d . . .
H22A H 0.5945 0.1135 0.4487 0.031 Uiso 1 1 calc R . .
H22B H 0.6300 0.2373 0.4811 0.031 Uiso 1 1 calc R . .
N23 N 0.6129(5) 0.2045(4) 0.1724(4) 0.0243(13) Uani 1 1 d . . .
H23A H 0.6219 0.2765 0.1666 0.029 Uiso 1 1 calc R . .
H23B H 0.6768 0.1907 0.1526 0.029 Uiso 1 1 calc R . .
N24 N 0.4652(5) 0.0514(4) 0.2541(4) 0.0273(13) Uani 1 1 d . . .
H24A H 0.4661 -0.0043 0.2851 0.033 Uiso 1 1 calc R . .
H24B H 0.3977 0.0633 0.2637 0.033 Uiso 1 1 calc R . .
N25 N 0.7372(5) 0.3285(5) 0.3489(4) 0.0268(13) Uani 1 1 d . . .
H25A H 0.7342 0.3834 0.3177 0.032 Uiso 1 1 calc R . .
H25B H 0.7415 0.3557 0.4140 0.032 Uiso 1 1 calc R . .
N26 N 0.7038(5) 0.1098(4) 0.3012(4) 0.0248(13) Uani 1 1 d . . .
H26A H 0.6751 0.0495 0.3304 0.030 Uiso 1 1 calc R . .
H26B H 0.7103 0.0825 0.2380 0.030 Uiso 1 1 calc R . .
C21 C 0.4385(6) 0.2669(5) 0.5024(4) 0.0193(14) Uani 1 1 d . . .
C22 C 0.4632(6) 0.1585(5) 0.4744(5) 0.0230(15) Uani 1 1 d . . .
H22 H 0.4051 0.1099 0.4186 0.028 Uiso 1 1 calc R . .
C23 C 0.5075(6) 0.1213(6) 0.1112(4) 0.0308(17) Uani 1 1 d . . .
H23C H 0.5242 0.1050 0.0437 0.037 Uiso 1 1 calc R . .
H23D H 0.4454 0.1519 0.1130 0.037 Uiso 1 1 calc R . .
C24 C 0.4703(6) 0.0151(5) 0.1500(4) 0.0277(16) Uani 1 1 d . . .
H24C H 0.3937 -0.0383 0.1181 0.033 Uiso 1 1 calc R . .
H24D H 0.5266 -0.0224 0.1392 0.033 Uiso 1 1 calc R . .
C25 C 0.8415(5) 0.3007(5) 0.3261(5) 0.0250(15) Uani 1 1 d . . .
H25C H 0.9117 0.3591 0.3648 0.030 Uiso 1 1 calc R . .
H25D H 0.8520 0.2967 0.2571 0.030 Uiso 1 1 calc R . .
C26 C 0.8196(6) 0.1879(6) 0.3509(5) 0.0263(16) Uani 1 1 d . . .
H26C H 0.8799 0.1591 0.3287 0.032 Uiso 1 1 calc R . .
H26D H 0.8204 0.1947 0.4213 0.032 Uiso 1 1 calc R . .
C27 C 0.3087(6) 0.2417(6) 0.4890(6) 0.0387(19) Uani 1 1 d . . .
H27A H 0.2691 0.1907 0.5303 0.046 Uiso 1 1 calc R . .
H27B H 0.2787 0.2060 0.4217 0.046 Uiso 1 1 calc R . .
H27C H 0.2953 0.3124 0.5066 0.046 Uiso 1 1 calc R . .
C28 C 0.4869(7) 0.3313(6) 0.6050(5) 0.0340(18) Uani 1 1 d . . .
H28A H 0.4512 0.2838 0.6501 0.041 Uiso 1 1 calc R . .
H28B H 0.4700 0.4004 0.6184 0.041 Uiso 1 1 calc R . .
H28C H 0.5706 0.3511 0.6126 0.041 Uiso 1 1 calc R . .
C29 C 0.4407(7) 0.0915(6) 0.5556(5) 0.0260(16) Uani 1 1 d . . .
O1S O 0.6091(6) 0.2679(5) -0.0636(4) 0.0517(15) Uani 1 1 d D . .
H1SA H 0.620(8) 0.270(7) -0.122(2) 0.078 Uiso 1 1 d D . .
H1SB H 0.591(8) 0.322(5) -0.037(5) 0.078 Uiso 1 1 d D . .
O2S O 0.4742(5) 0.3554(5) 0.0490(5) 0.0608(17) Uani 1 1 d D . .
H2SA H 0.516(7) 0.392(6) 0.102(3) 0.092 Uiso 1 1 d D . .
H2SB H 0.486(8) 0.398(5) 0.009(4) 0.092 Uiso 1 1 d D . .
O3S O 0.0621(6) 0.2178(7) -0.3827(4) 0.070(2) Uani 1 1 d D . .
H3SA H 0.009(7) 0.152(4) -0.398(7) 0.105 Uiso 1 1 d D . .
H3SB H 0.049(8) 0.260(6) -0.417(7) 0.105 Uiso 1 1 d D . .
O4S O 0.0812(9) 0.3949(8) -0.4713(8) 0.109(3) Uani 1 1 d D . .
H4SA H 0.050(14) 0.329(5) -0.508(8) 0.163 Uiso 1 1 d D . .
H4SB H 0.099(13) 0.389(11) -0.415(4) 0.163 Uiso 1 1 d D . .
O5S O 0.6669(7) 0.2621(6) 0.7522(4) 0.0667(19) Uani 1 1 d D . .
H5SA H 0.699(9) 0.327(3) 0.739(6) 0.100 Uiso 1 1 d D . .
H5SB H 0.637(8) 0.214(5) 0.700(3) 0.100 Uiso 1 1 d D . .
O6S O 0.0416(9) 0.0273(10) 0.3408(7) 0.142(4) Uani 1 1 d D . .
H6SA H 0.064(13) 0.078(10) 0.393(7) 0.200 Uiso 1 1 d D . .
H6SB H 0.089(13) -0.007(14) 0.334(12) 0.200 Uiso 1 1 d D . .
O7S O 0.0974(10) -0.0245(11) 0.5115(10) 0.061(3) Uani 0.50 1 d PD A 1
H7SA H 0.165(6) -0.022(14) 0.500(15) 0.092 Uiso 0.50 1 d PD B 1
H7SB H 0.101(14) 0.042(6) 0.535(14) 0.092 Uiso 0.50 1 d PD C 1
O8S O 0.1934(15) -0.1014(14) 0.4054(11) 0.096(5) Uani 0.50 1 d PD D 2
H8SA H 0.251(14) -0.068(17) 0.449(12) 0.144 Uiso 0.50 1 d PD E 2
H8SB H 0.155(19) -0.059(17) 0.404(18) 0.144 Uiso 0.50 1 d PD F 2
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 N15 1.964(5) . ?
Co1 N11 1.967(5) . ?
Co1 N14 1.970(5) . ?
Co1 N13 1.976(5) . ?
Co1 N16 1.979(5) . ?
Co1 N12 1.997(5) . ?
S1 N11 1.736(5) . ?
S1 C11 1.838(6) . ?
O11 C19 1.254(8) . ?
O12 C19 1.253(7) . ?
N12 C12 1.482(7) . ?
N13 C13 1.486(8) . ?
N14 C14 1.482(8) . ?
N15 C15 1.492(8) . ?
N16 C16 1.494(8) . ?
C11 C18 1.507(9) . ?
C11 C17 1.527(8) . ?
C11 C12 1.552(8) . ?
C12 C19 1.566(8) . ?
C13 C14 1.501(9) . ?
C15 C16 1.492(9) . ?
Co2 N25 1.955(6) . ?
Co2 N21 1.966(5) . ?
Co2 N26 1.966(5) . ?
Co2 N23 1.970(5) . ?
Co2 N22 1.971(5) . ?
Co2 N24 1.973(5) . ?
S2 N21 1.748(5) . ?
S2 C21 1.831(6) . ?
O21 C29 1.257(8) . ?
O22 C29 1.232(8) . ?
N22 C22 1.467(8) . ?
N23 C23 1.486(8) . ?
N24 C24 1.479(7) . ?
N25 C25 1.501(8) . ?
N26 C26 1.494(8) . ?
C21 C28 1.523(9) . ?
C21 C22 1.530(8) . ?
C21 C27 1.532(9) . ?
C22 C29 1.549(9) . ?
C23 C24 1.506(9) . ?
C25 C26 1.504(9) . ?
