#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/05/4060599.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_4060599
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0507171
_journal_year                    2006
_chemical_formula_moiety         'C53 H45 Co N6 O6 S'
_chemical_formula_sum            'C53 H45 Co N6 O6 S'
_chemical_formula_weight         952.94
_chemical_name_common            4CN-C6H4-CH2(SO2)Co(dpgH)2Py
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.985(2)
_cell_angle_beta                 90.190(3)
_cell_angle_gamma                115.726(2)
_cell_formula_units_Z            2
_cell_length_a                   13.285(2)
_cell_length_b                   13.854(2)
_cell_length_c                   14.562(2)
_cell_measurement_temperature    100(2)
_cell_volume                     2407.0(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.315
_cod_database_code               4060599
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
Co1 Co 0.65900(6) 0.03067(5) 0.75464(4) 0.0182(2) Uani 1 1 d . . .
S1 S 0.83696(13) 0.05858(13) 0.75012(11) 0.0380(4) Uani 1 1 d . . .
O1 O 0.6186(4) -0.1231(3) 0.6023(2) 0.0294(9) Uani 1 1 d . . .
H1 H 0.6340 -0.0663 0.5792 0.044 Uiso 1 1 d . . .
O2 O 0.6538(3) 0.0002(3) 0.9460(2) 0.0245(8) Uani 1 1 d . . .
O3 O 0.7078(3) 0.1861(3) 0.9072(2) 0.0264(8) Uani 1 1 d . . .
H3 H 0.6926 0.1293 0.9304 0.040 Uiso 1 1 d . . .
O4 O 0.6631(3) 0.0627(2) 0.5637(2) 0.0255(8) Uani 1 1 d . . .
O5 O 0.8521(7) 0.0292(7) 0.6484(6) 0.105(2) Uani 1 1 d . . .
O6 O 0.8581(7) -0.0166(7) 0.8059(6) 0.115(3) Uani 1 1 d . . .
N1 N 0.6242(4) -0.1061(3) 0.6940(3) 0.0218(9) Uani 1 1 d . . .
N2 N 0.6393(4) -0.0469(3) 0.8601(3) 0.0204(9) Uani 1 1 d . . .
N3 N 0.6995(4) 0.1687(3) 0.8154(3) 0.0202(9) Uani 1 1 d . . .
N4 N 0.6790(4) 0.1089(3) 0.6492(3) 0.0214(9) Uani 1 1 d . . .
N5 N 0.4987(4) -0.0018(3) 0.7527(3) 0.0221(9) Uani 1 1 d . . .
N6 N 1.4543(6) 0.2138(7) 0.6937(7) 0.106(3) Uani 1 1 d D . .
C1 C 0.6031(4) -0.1855(4) 0.7468(3) 0.0222(10) Uani 1 1 d . . .
C2 C 0.5760(5) -0.2956(4) 0.7099(3) 0.0246(11) Uani 1 1 d . . .
C3 C 0.6383(5) -0.3157(4) 0.6425(4) 0.0297(12) Uani 1 1 d . . .
H3 H 0.7020 -0.2575 0.6216 0.036 Uiso 1 1 calc R . .
C4 C 0.6098(6) -0.4191(5) 0.6047(4) 0.0366(14) Uani 1 1 d . . .
H4 H 0.6539 -0.4317 0.5585 0.044 Uiso 1 1 calc R . .
C5 C 0.5161(6) -0.5044(4) 0.6349(4) 0.0383(15) Uani 1 1 d . . .
H5 H 0.4957 -0.5754 0.6086 0.046 Uiso 1 1 calc R . .
C6 C 0.4533(6) -0.4862(4) 0.7024(4) 0.0359(14) Uani 1 1 d . . .
H6 H 0.3900 -0.5450 0.7230 0.043 Uiso 1 1 calc R . .
C7 C 0.4812(5) -0.3823(4) 0.7412(4) 0.0302(12) Uani 1 1 d . . .
H7 H 0.4373 -0.3700 0.7878 0.036 Uiso 1 1 calc R . .
C8 C 0.6124(4) -0.1493(4) 0.8458(3) 0.0201(10) Uani 1 1 d . . .
C9 C 0.5926(4) -0.2217(3) 0.9209(3) 0.0221(10) Uani 1 1 d . . .
C10 C 0.6520(5) -0.2838(4) 0.9254(4) 0.0298(12) Uani 1 1 d . . .
H10 H 0.7069 -0.2780 0.8817 0.036 Uiso 1 1 calc R . .
C11 C 0.6300(6) -0.3536(4) 0.9940(4) 0.0378(15) Uani 1 1 d . . .
H11 H 0.6694 -0.3965 0.9969 0.045 Uiso 1 1 calc R . .
C12 C 0.5510(6) -0.3615(4) 1.0584(4) 0.0411(16) Uani 1 1 d . . .
H12 H 0.5360 -0.4099 1.1052 0.049 Uiso 1 1 calc R . .
C13 C 0.4947(6) -0.2998(5) 1.0545(4) 0.0379(14) Uani 1 1 d . . .
H13 H 0.4410 -0.3048 1.0992 0.046 Uiso 1 1 calc R . .
C14 C 0.5152(5) -0.2289(4) 0.9855(4) 0.0288(12) Uani 1 1 d . . .
H14 H 0.4757 -0.1860 0.9833 0.035 Uiso 1 1 calc R . .
C15 C 0.7209(4) 0.2475(4) 0.7635(3) 0.0192(9) Uani 1 1 d . . .
C16 C 0.7597(4) 0.3614(4) 0.7986(3) 0.0220(10) Uani 1 1 d . . .
C17 C 0.8512(5) 0.4085(4) 0.8608(4) 0.0282(12) Uani 1 1 d . . .
H17 H 0.8870 0.3675 0.8822 0.034 Uiso 1 1 calc R . .
C18 C 0.8893(5) 0.5165(4) 0.8912(4) 0.0351(14) Uani 1 1 d . . .
H18 H 0.9530 0.5499 0.9320 0.042 Uiso 1 1 calc R . .
C19 C 0.8359(5) 0.5751(4) 0.8626(4) 0.0348(14) Uani 1 1 d . . .
H19 H 0.8627 0.6486 0.8840 0.042 Uiso 1 1 calc R . .
C20 C 0.7435(5) 0.5279(4) 0.8030(4) 0.0318(13) Uani 1 1 d . . .
H20 H 0.7064 0.5689 0.7842 0.038 Uiso 1 1 calc R . .
C21 C 0.7043(5) 0.4205(4) 0.7703(3) 0.0244(11) Uani 1 1 d . . .
H21 H 0.6407 0.3879 0.7292 0.029 Uiso 1 1 calc R . .
C22 C 0.7064(4) 0.2122(3) 0.6641(3) 0.0211(10) Uani 1 1 d . . .
C23 C 0.7192(5) 0.2841(4) 0.5901(3) 0.0239(11) Uani 1 1 d . . .
C24 C 0.8185(5) 0.3798(4) 0.5870(4) 0.0307(12) Uani 1 1 d . . .
H24 H 0.8787 0.3963 0.6300 0.037 Uiso 1 1 calc R . .
C25 C 0.8271(6) 0.4498(5) 0.5203(5) 0.0420(16) Uani 1 1 d . . .
H25 H 0.8939 0.5141 0.5171 0.050 Uiso 1 1 calc R . .
C26 C 0.7391(6) 0.4261(5) 0.4589(4) 0.0422(16) Uani 1 1 d . . .
H26 H 0.7448 0.4748 0.4142 0.051 Uiso 1 1 calc R . .
C27 C 0.6421(6) 0.3315(5) 0.4619(4) 0.0388(15) Uani 1 1 d . . .
H27 H 0.5821 0.3149 0.4187 0.047 Uiso 1 1 calc R . .
C28 C 0.6327(5) 0.2608(4) 0.5283(4) 0.0307(12) Uani 1 1 d . . .
H28 H 0.5661 0.1962 0.5306 0.037 Uiso 1 1 calc R . .
C29 C 0.4362(5) -0.0390(4) 0.6738(3) 0.0281(12) Uani 1 1 d . . .
H29 H 0.4713 -0.0470 0.6190 0.034 Uiso 1 1 calc R . .
C30 C 0.3235(5) -0.0660(5) 0.6693(4) 0.0380(14) Uani 1 1 d . . .
H30 H 0.2818 -0.0932 0.6127 0.046 Uiso 1 1 calc R . .
C31 C 0.2722(5) -0.0529(5) 0.7481(4) 0.0383(14) Uani 1 1 d . . .
H31 H 0.1947 -0.0700 0.7468 0.046 Uiso 1 1 calc R . .
C32 C 0.3364(5) -0.0141(5) 0.8291(4) 0.0336(13) Uani 1 1 d . . .
H32 H 0.3029 -0.0043 0.8844 0.040 Uiso 1 1 calc R . .
C33 C 0.4459(5) 0.0099(4) 0.8299(4) 0.0251(11) Uani 1 1 d . . .
H33 H 0.4881 0.0359 0.8864 0.030 Uiso 1 1 calc R . .
C34 C 0.9327(10) 0.1837(9) 0.7738(10) 0.112(4) Uani 1 1 d . . .
H34A H 0.9171 0.2319 0.7349 0.134 Uiso 1 1 calc R . .
H34B H 0.9280 0.2063 0.8391 0.134 Uiso 1 1 calc R . .
C35 C 1.0548(9) 0.1958(8) 0.7565(7) 0.091(2) Uani 1 1 d DU . .
C36 C 1.1095(8) 0.1748(9) 0.8266(7) 0.093(3) Uani 1 1 d DU . .
H36 H 1.0761 0.1572 0.8844 0.111 Uiso 1 1 calc R . .
C37 C 1.2147(8) 0.1797(8) 0.8115(7) 0.090(2) Uani 1 1 d DU . .
H37 H 1.2549 0.1667 0.8593 0.108 Uiso 1 1 calc R . .
C38 C 1.2583(6) 0.2028(6) 0.7297(6) 0.072(2) Uani 1 1 d DU . .
C39 C 1.1986(8) 0.2168(8) 0.6550(7) 0.096(3) Uani 1 1 d DU . .
H39 H 1.2299 0.2285 0.5960 0.115 Uiso 1 1 calc R . .
C40 C 1.0968(8) 0.2132(7) 0.6687(7) 0.085(2) Uani 1 1 d DU . .
H40 H 1.0550 0.2223 0.6198 0.102 Uiso 1 1 calc R . .
C41 C 1.3615(7) 0.2090(6) 0.7003(8) 0.082(3) Uani 1 1 d D . .
C42 C 0.0795(8) 0.8236(9) 0.5322(7) 0.076(3) Uani 1 1 d . . .
H42 H 0.1238 0.8279 0.4803 0.091 Uiso 1 1 calc R . .
C43 C 0.0410(7) 0.7357(7) 0.5809(7) 0.070(2) Uani 1 1 d . . .
H43 H 0.0602 0.6784 0.5645 0.084 Uiso 1 1 calc R . .
C44 C -0.0256(8) 0.7294(8) 0.6541(7) 0.083(3) Uani 1 1 d . . .
H44 H -0.0527 0.6665 0.6868 0.099 Uiso 1 1 calc R . .
C45 C -0.0545(8) 0.8088(11) 0.6814(9) 0.090(3) Uani 1 1 d . . .
H45 H -0.1028 0.8020 0.7310 0.108 Uiso 1 1 calc R . .
C46 C -0.0111(14) 0.8996(13) 0.6347(11) 0.119(5) Uani 1 1 d . . .
H46 H -0.0259 0.9586 0.6551 0.143 Uiso 1 1 calc R . .
C47 C 0.0524(11) 0.9083(9) 0.5601(10) 0.103(5) Uani 1 1 d . . .
H47 H 0.0783 0.9710 0.5272 0.123 Uiso 1 1 calc R . .
C48 C 0.1249(8) 0.5674(8) 0.7433(5) 0.071(3) Uani 1 1 d . . .
H48 H 0.0872 0.5664 0.6874 0.085 Uiso 1 1 calc R . .
C49 C 0.1722(9) 0.6593(7) 0.8016(7) 0.081(3) Uani 1 1 d . . .
H49 H 0.1665 0.7225 0.7869 0.098 Uiso 1 1 calc R . .
C50 C 0.2275(8) 0.6592(9) 0.8807(7) 0.078(3) Uani 1 1 d . . .
H50 H 0.2611 0.7229 0.9208 0.094 Uiso 1 1 calc R . .
C51 C 0.2347(8) 0.5679(10) 0.9025(7) 0.085(3) Uani 1 1 d . . .
H51 H 0.2722 0.5681 0.9582 0.102 Uiso 1 1 calc R . .
C52 C 0.1892(8) 0.4778(7) 0.8456(7) 0.071(3) Uani 1 1 d . . .
H52 H 0.1962 0.4151 0.8600 0.085 Uiso 1 1 calc R . .
C53 C 0.1333(8) 0.4774(7) 0.7673(7) 0.068(2) Uani 1 1 d . . .
H53 H 0.0990 0.4130 0.7283 0.082 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 N2 1.889(4) . ?
Co1 N4 1.893(4) . ?
Co1 N1 1.894(4) . ?
Co1 N3 1.896(4) . ?
Co1 N5 1.975(5) . yes
Co1 S1 2.2258(18) . yes
S1 O6 1.482(8) . yes
S1 O5 1.546(8) . yes
S1 C34 1.656(12) . yes
O1 N1 1.336(5) . ?
O2 N2 1.343(5) . ?
O3 N3 1.337(5) . ?
O4 N4 1.333(5) . ?
N1 C1 1.316(6) . ?
N2 C8 1.304(6) . ?
N3 C15 1.301(6) . ?
N4 C22 1.316(6) . ?
N5 C29 1.348(6) . ?
N5 C33 1.364(7) . ?
N6 C41 1.211(7) . ?
C1 C2 1.467(6) . ?
C1 C8 1.480(6) . ?
C2 C3 1.375(8) . ?
C2 C7 1.415(7) . ?
C3 C4 1.385(7) . ?
C4 C5 1.392(9) . ?
C5 C6 1.371(9) . ?
C6 C7 1.397(7) . ?
C8 C9 1.483(6) . ?
C9 C14 1.371(8) . ?
C9 C10 1.402(7) . ?
C10 C11 1.381(7) . ?
C11 C12 1.384(9) . ?
C12 C13 1.362(9) . ?
C13 C14 1.398(7) . ?
C15 C22 1.479(6) . ?
C15 C16 1.482(6) . ?
C16 C17 1.396(7) . ?
C16 C21 1.397(7) . ?
C17 C18 1.392(7) . ?
C18 C19 1.371(8) . ?
C19 C20 1.381(9) . ?
C20 C21 1.392(7) . ?
C22 C23 1.478(6) . ?
C23 C28 1.366(8) . ?
C23 C24 1.411(7) . ?
C24 C25 1.390(8) . ?
C25 C26 1.376(10) . ?
C26 C27 1.387(9) . ?
C27 C28 1.391(7) . ?
C29 C30 1.376(9) . ?
C30 C31 1.378(9) . ?
C31 C32 1.384(8) . ?
C32 C33 1.344(8) . ?
C34 C35 1.580(14) . ?
C35 C36 1.368(8) . ?
C35 C40 1.392(8) . ?
C36 C37 1.388(8) . ?
C37 C38 1.324(8) . ?
C38 C41 1.406(6) . ?
C38 C39 1.416(8) . ?
C39 C40 1.347(8) . ?
C42 C43 1.352(12) . ?
C42 C47 1.404(17) . ?
C43 C44 1.370(13) . ?
C44 C45 1.350(15) . ?
C45 C46 1.367(18) . ?
C46 C47 1.356(19) . ?
C48 C53 1.367(13) . ?
C48 C49 1.374(12) . ?
C49 C50 1.365(14) . ?
C50 C51 1.368(15) . ?
C51 C52 1.344(14) . ?
C52 C53 1.357(13) . ?
