#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:48:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179264 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/84/4318412.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_4318412
loop_
_publ_author_name
'Renata Dreos'
'Alessandro Felluga'
'Giorgio Nardin'
'Lucio Randaccio'
'Mauro Sandri'
'Giovanni Tauzher'
_publ_section_title
;
 New Alkyl-Cobalt(III) Complexes Containing Chiral Centers in the
 Chelating System
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4548
_journal_page_last               4554
_journal_paper_doi               10.1021/ic025534a
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C22 H32 Cl3 Co N6 O6'
_chemical_formula_weight         641.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.44(8)
_cell_angle_beta                 97.14(7)
_cell_angle_gamma                99.06(7)
_cell_formula_units_Z            2
_cell_length_a                   10.896(3)
_cell_length_b                   11.370(4)
_cell_length_c                   12.229(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1394.6(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.914
_diffrn_measured_fraction_theta_max 0.914
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5628
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.951
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             664
_refine_diff_density_max         1.005
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.469
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0962P)²+2.2389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1666
_refine_ls_wR_factor_ref         0.1815
_reflns_number_gt                4844
_reflns_number_total             5628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025534a_s1_3.cif
_cod_data_source_block           melcr2(6'a)
_cod_original_cell_volume        1394.6(9)
_cod_database_code               4318412
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
Co Co 0.66571(4) 0.23925(4) 0.81435(4) 0.02325(16) Uani 1 1 d . . .
C1 C 0.7477(3) 0.0562(4) 0.6119(3) 0.0332(8) Uani 1 1 d . . .
H1 H 0.6874 -0.0065 0.6201 0.040 Uiso 1 1 calc R . .
C2 C 0.8190(4) 0.0230(4) 0.5261(3) 0.0390(9) Uani 1 1 d . . .
H2 H 0.8078 -0.0612 0.4780 0.047 Uiso 1 1 calc R . .
C3 C 0.9069(4) 0.1151(4) 0.5122(3) 0.0389(9) Uani 1 1 d . . .
H3 H 0.9560 0.0941 0.4547 0.047 Uiso 1 1 calc R . .
C4 C 0.9219(4) 0.2408(4) 0.5852(3) 0.0341(8) Uani 1 1 d . . .
H4 H 0.9805 0.3049 0.5770 0.041 Uiso 1 1 calc R . .
C5 C 0.8473(3) 0.2675(3) 0.6703(3) 0.0256(6) Uani 1 1 d . . .
C6 C 0.8595(3) 0.3996(3) 0.7550(3) 0.0271(7) Uani 1 1 d . . .
H6A H 0.9328 0.4198 0.8166 0.033 Uiso 1 1 calc R . .
H6B H 0.8718 0.4599 0.7142 0.033 Uiso 1 1 calc R . .
C7 C 0.6027(4) 0.5682(4) 0.8214(4) 0.0412(9) Uani 1 1 d . . .
H7A H 0.5585 0.5393 0.8744 0.062 Uiso 1 1 calc R . .
H7B H 0.5464 0.5984 0.7748 0.062 Uiso 1 1 calc R . .
H7C H 0.6734 0.6357 0.8654 0.062 Uiso 1 1 calc R . .
C8 C 0.6500(3) 0.4588(3) 0.7413(3) 0.0296(7) Uani 1 1 d . . .
H8 H 0.6920 0.4894 0.6861 0.035 Uiso 1 1 calc R . .
C9 C 0.5410(3) 0.3499(4) 0.6714(3) 0.0306(7) Uani 1 1 d . . .
C10 C 0.4466(4) 0.3623(5) 0.5783(4) 0.0480(10) Uani 1 1 d . . .
H10A H 0.4434 0.2964 0.5052 0.072 Uiso 1 1 calc R . .
H10B H 0.4711 0.4435 0.5699 0.072 Uiso 1 1 calc R . .
H10C H 0.3647 0.3550 0.5998 0.072 Uiso 1 1 calc R . .
C11 C 1.2170(4) 0.3440(4) 0.8891(4) 0.0394(9) Uani 1 1 d . . .
H11 H 1.2852 0.4102 0.9015 0.047 Uiso 1 1 calc R . .
C12 C 1.2205(4) 0.2263(4) 0.8131(3) 0.0386(9) Uani 1 1 d . . .
H12 H 1.2890 0.2135 0.7757 0.046 Uiso 1 1 calc R . .
C13 C 1.1194(4) 0.1280(4) 0.7942(3) 0.0350(8) Uani 1 1 d . . .
H13 H 1.1191 0.0469 0.7445 0.042 Uiso 1 1 calc R . .
C14 C 1.0181(3) 0.1516(4) 0.8499(3) 0.0309(7) Uani 1 1 d . . .
H14 H 0.9486 0.0867 0.8375 0.037 Uiso 1 1 calc R . .
C15 C 1.0220(3) 0.2739(3) 0.9251(3) 0.0272(7) Uani 1 1 d . . .
C16 C 0.9148(3) 0.3085(3) 0.9898(3) 0.0274(7) Uani 1 1 d . . .
H16A H 0.9356 0.3078 1.0690 0.033 Uiso 1 1 calc R . .
H16B H 0.9070 0.3939 0.9951 0.033 Uiso 1 1 calc R . .
C17 C 0.8401(4) 0.0773(4) 1.0425(4) 0.0446(10) Uani 1 1 d . . .
H17A H 0.9224 0.1321 1.0691 0.067 Uiso 1 1 calc R . .
H17B H 0.8485 -0.0084 1.0057 0.067 Uiso 1 1 calc R . .
H17C H 0.7987 0.0822 1.1082 0.067 Uiso 1 1 calc R . .
C18 C 0.7632(3) 0.1176(4) 0.9559(3) 0.0321(7) Uani 1 1 d . . .
C19 C 0.6437(3) 0.0336(3) 0.8887(3) 0.0316(7) Uani 1 1 d . . .
C20 C 0.5901(5) -0.0905(4) 0.8989(5) 0.0474(10) Uani 1 1 d . . .
H20A H 0.4996 -0.1029 0.8878 0.071 Uiso 1 1 calc R . .
H20B H 0.6227 -0.0911 0.9753 0.071 Uiso 1 1 calc R . .
H20C H 0.6134 -0.1575 0.8401 0.071 Uiso 1 1 calc R . .
C1AX C 0.5755(3) 0.3143(4) 0.9425(3) 0.0312(7) Uani 1 1 d . . .
H21A H 0.5065 0.2510 0.9435 0.047 Uiso 1 1 calc R . .
H21B H 0.5435 0.3837 0.9294 0.047 Uiso 1 1 calc R . .
H21C H 0.6330 0.3445 1.0163 0.047 Uiso 1 1 calc R . .
N1 N 0.7623(3) 0.1769(3) 0.6844(2) 0.0275(6) Uani 1 1 d . . .
N2 N 0.7435(3) 0.4104(3) 0.8080(2) 0.0265(6) Uani 1 1 d . . .
H2A H 0.7669 0.4663 0.8828 0.032 Uiso 1 1 calc R . .
N3 N 0.5357(3) 0.2498(3) 0.6991(3) 0.0277(6) Uani 1 1 d . . .
N4 N 0.5892(3) 0.0790(3) 0.8146(3) 0.0313(6) Uani 1 1 d . . .
N5 N 0.7933(3) 0.2213(3) 0.9317(2) 0.0272(6) Uani 1 1 d . . .
N6 N 1.1211(3) 0.3699(3) 0.9468(3) 0.0326(6) Uani 1 1 d . . .
O1 O 0.4371(2) 0.1514(3) 0.6363(2) 0.0360(6) Uani 1 1 d . . .
H1A H 0.4406 0.0914 0.6592 0.054 Uiso 1 1 calc . . .
O2 O 0.4816(3) 0.0102(3) 0.7436(3) 0.0411(7) Uani 1 1 d . . .
O3 O 0.8798(4) -0.2850(4) 0.8013(4) 0.0714(12) Uani 1 1 d . . .
O4 O 0.7512(7) -0.2123(9) 0.6847(6) 0.161(4) Uani 1 1 d . . .
O5 O 0.9661(6) -0.1641(6) 0.6974(5) 0.131(3) Uani 1 1 d . . .
O6 O 0.8507(8) -0.3643(5) 0.6008(5) 0.135(3) Uani 1 1 d . . .
Cl Cl 0.86229(9) -0.25393(9) 0.69710(8) 0.0368(2) Uani 1 1 d . . .
C C 1.1855(5) 0.6150(6) 0.6221(5) 0.0592(13) Uani 1 1 d . . .
H0A H 1.1784 0.5497 0.5465 0.071 Uiso 1 1 calc R . .
H0B H 1.1101 0.6503 0.6206 0.071 Uiso 1 1 calc R . .
Cl2 Cl 1.19489(15) 0.54645(17) 0.73328(13) 0.0706(4) Uani 1 1 d . . .
Cl3 Cl 1.31746(17) 0.7336(2) 0.6448(2) 0.1100(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Co N3 96.22(13) . . ?
N4 Co N5 81.15(13) . . ?
N3 Co N5 177.35(12) . . ?
N4 Co C1AX 87.50(15) . . ?
N3 Co C1AX 91.21(14) . . ?
N5 Co C1AX 88.38(13) . . ?
N4 Co N1 96.97(13) . . ?
N3 Co N1 88.02(12) . . ?
N5 Co N1 92.59(11) . . ?
C1AX Co N1 175.52(14) . . ?
N4 Co N2 177.74(12) . . ?
N3 Co N2 81.63(12) . . ?
N5 Co N2 101.01(12) . . ?
C1AX Co N2 93.20(14) . . ?
N1 Co N2 82.32(12) . . ?
N1 C1 C2 122.1(4) . . ?
C3 C2 C1 119.3(4) . . ?
C2 C3 C4 119.3(3) . . ?
C5 C4 C3 118.3(4) . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 122.0(3) . . ?
N2 C6 C5 110.5(3) . . ?
N2 C8 C9 108.7(3) . . ?
N2 C8 C7 112.5(3) . . ?
C9 C8 C7 110.9(3) . . ?
N3 C9 C10 123.7(4) . . ?
N3 C9 C8 115.4(3) . . ?
C10 C9 C8 120.9(3) . . ?
N6 C11 C12 124.4(4) . . ?
C11 C12 C13 118.0(4) . . ?
C12 C13 C14 119.3(4) . . ?
C13 C14 C15 119.0(4) . . ?
N6 C15 C14 122.5(3) . . ?
N6 C15 C16 114.9(3) . . ?
C14 C15 C16 122.6(3) . . ?
N5 C16 C15 112.6(3) . . ?
N5 C18 C19 115.4(3) . . ?
N5 C18 C17 126.4(4) . . ?
C19 C18 C17 118.2(3) . . ?
N4 C19 C18 111.4(3) . . ?
N4 C19 C20 123.1(4) . . ?
C18 C19 C20 125.5(4) . . ?
C5 N1 C1 118.7(3) . . ?
C5 N1 Co 114.8(2) . . ?
C1 N1 Co 126.5(3) . . ?
C6 N2 C8 111.6(3) . . ?
C6 N2 Co 109.1(2) . . ?
C8 N2 Co 111.2(2) . . ?
C9 N3 O1 115.5(3) . . ?
C9 N3 Co 120.8(2) . . ?
O1 N3 Co 123.5(2) . . ?
C19 N4 O2 118.3(3) . . ?
C19 N4 Co 118.4(3) . . ?
O2 N4 Co 123.3(2) . . ?
C18 N5 C16 119.5(3) . . ?
C18 N5 Co 113.5(3) . . ?
C16 N5 Co 126.9(2) . . ?
C15 N6 C11 116.8(3) . . ?
O4 Cl O5 111.5(5) . . ?
O4 Cl O6 106.8(5) . . ?
O5 Cl O6 109.0(5) . . ?
O4 Cl O3 110.5(3) . . ?
O5 Cl O3 110.5(3) . . ?
O6 Cl O3 108.4(3) . . ?
Cl3 C Cl2 111.6(3) . . ?
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
Co N4 1.882(3) . ?
Co N3 1.916(3) . ?
Co N5 1.953(3) . ?
Co C1AX 1.987(3) . ?
Co N1 2.018(3) . ?
Co N2 2.026(3) . ?
C1 N1 1.350(4) . ?
C1 C2 1.375(5) . ?
C2 C3 1.371(6) . ?
C3 C4 1.396(5) . ?
C4 C5 1.388(5) . ?
C5 N1 1.341(5) . ?
C5 C6 1.505(5) . ?
C6 N2 1.495(4) . ?
C7 C8 1.526(5) . ?
C8 N2 1.504(4) . ?
C8 C9 1.513(5) . ?
C9 N3 1.281(5) . ?
C9 C10 1.493(5) . ?
C11 N6 1.351(5) . ?
C11 C12 1.376(6) . ?
C12 C13 1.379(6) . ?
C13 C14 1.385(5) . ?
C14 C15 1.395(5) . ?
C15 N6 1.342(5) . ?
C15 C16 1.524(4) . ?
C16 N5 1.466(4) . ?
C17 C18 1.497(5) . ?
C18 N5 1.307(5) . ?
C18 C19 1.459(5) . ?
C19 N4 1.304(5) . ?
C19 C20 1.488(6) . ?
N3 O1 1.367(4) . ?
N4 O2 1.330(4) . ?
O3 Cl 1.425(4) . ?
O4 Cl 1.375(5) . ?
O5 Cl 1.398(5) . ?
O6 Cl 1.399(5) . ?
C Cl3 1.737(6) . ?
C Cl2 1.768(6) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.9(6) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 178.3(3) . . . . ?
N1 C5 C6 N2 -20.8(4) . . . . ?
C4 C5 C6 N2 160.9(3) . . . . ?
N2 C8 C9 N3 13.3(4) . . . . ?
C7 C8 C9 N3 -110.8(4) . . . . ?
N2 C8 C9 C10 -167.6(3) . . . . ?
C7 C8 C9 C10 68.3(5) . . . . ?
N6 C11 C12 C13 0.2(7) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 N6 -0.9(5) . . . . ?
C13 C14 C15 C16 179.8(3) . . . . ?
N6 C15 C16 N5 157.2(3) . . . . ?
C14 C15 C16 N5 -23.5(4) . . . . ?
N5 C18 C19 N4 0.6(5) . . . . ?
C17 C18 C19 N4 -178.0(3) . . . . ?
N5 C18 C19 C20 179.0(4) . . . . ?
C17 C18 C19 C20 0.3(6) . . . . ?
C4 C5 N1 C1 -1.2(5) . . . . ?
C6 C5 N1 C1 -179.4(3) . . . . ?
C4 C5 N1 Co 179.8(3) . . . . ?
C6 C5 N1 Co 1.5(4) . . . . ?
C2 C1 N1 C5 1.6(5) . . . . ?
C2 C1 N1 Co -179.6(3) . . . . ?
N4 Co N1 C5 -169.7(2) . . . . ?
N3 Co N1 C5 94.3(2) . . . . ?
N5 Co N1 C5 -88.3(2) . . . . ?
C1AX Co N1 C5 14.1(18) . . . . ?
N2 Co N1 C5 12.4(2) . . . . ?
N4 Co N1 C1 11.4(3) . . . . ?
N3 Co N1 C1 -84.7(3) . . . . ?
N5 Co N1 C1 92.8(3) . . . . ?
C1AX Co N1 C1 -164.8(16) . . . . ?
N2 Co N1 C1 -166.5(3) . . . . ?
C5 C6 N2 C8 -94.0(3) . . . . ?
C5 C6 N2 Co 29.3(3) . . . . ?
C9 C8 N2 C6 106.1(3) . . . . ?
C7 C8 N2 C6 -130.7(3) . . . . ?
C9 C8 N2 Co -15.9(3) . . . . ?
C7 C8 N2 Co 107.3(3) . . . . ?
N4 Co N2 C6 -95(3) . . . . ?
N3 Co N2 C6 -112.0(2) . . . . ?
N5 Co N2 C6 68.3(2) . . . . ?
C1AX Co N2 C6 157.3(2) . . . . ?
N1 Co N2 C6 -22.8(2) . . . . ?
N4 Co N2 C8 29(3) . . . . ?
N3 Co N2 C8 11.5(2) . . . . ?
N5 Co N2 C8 -168.2(2) . . . . ?
C1AX Co N2 C8 -79.2(2) . . . . ?
N1 Co N2 C8 100.7(2) . . . . ?
C10 C9 N3 O1 0.7(5) . . . . ?
C8 C9 N3 O1 179.8(3) . . . . ?
C10 C9 N3 Co 176.8(3) . . . . ?
C8 C9 N3 Co -4.1(4) . . . . ?
N4 Co N3 C9 176.2(3) . . . . ?
N5 Co N3 C9 170(2) . . . . ?
C1AX Co N3 C9 88.6(3) . . . . ?
N1 Co N3 C9 -87.0(3) . . . . ?
N2 Co N3 C9 -4.5(3) . . . . ?
N4 Co N3 O1 -8.0(3) . . . . ?
N5 Co N3 O1 -15(3) . . . . ?
C1AX Co N3 O1 -95.6(3) . . . . ?
N1 Co N3 O1 88.8(3) . . . . ?
N2 Co N3 O1 171.3(3) . . . . ?
C18 C19 N4 O2 177.4(3) . . . . ?
C20 C19 N4 O2 -1.0(5) . . . . ?
C18 C19 N4 Co -3.3(4) . . . . ?
C20 C19 N4 Co 178.4(3) . . . . ?
N3 Co N4 C19 -176.2(3) . . . . ?
N5 Co N4 C19 3.5(3) . . . . ?
C1AX Co N4 C19 -85.2(3) . . . . ?
N1 Co N4 C19 95.1(3) . . . . ?
N2 Co N4 C19 167(3) . . . . ?
N3 Co N4 O2 3.1(3) . . . . ?
N5 Co N4 O2 -177.2(3) . . . . ?
C1AX Co N4 O2 94.1(3) . . . . ?
N1 Co N4 O2 -85.6(3) . . . . ?
N2 Co N4 O2 -14(3) . . . . ?
C19 C18 N5 C16 -176.6(3) . . . . ?
C17 C18 N5 C16 1.9(5) . . . . ?
C19 C18 N5 Co 2.1(4) . . . . ?
C17 C18 N5 Co -179.4(3) . . . . ?
C15 C16 N5 C18 86.9(4) . . . . ?
C15 C16 N5 Co -91.5(3) . . . . ?
N4 Co N5 C18 -3.0(2) . . . . ?
N3 Co N5 C18 4(3) . . . . ?
C1AX Co N5 C18 84.8(3) . . . . ?
N1 Co N5 C18 -99.6(3) . . . . ?
N2 Co N5 C18 177.7(2) . . . . ?
N4 Co N5 C16 175.6(3) . . . . ?
N3 Co N5 C16 -178(54) . . . . ?
C1AX Co N5 C16 -96.7(3) . . . . ?
N1 Co N5 C16 78.9(3) . . . . ?
N2 Co N5 C16 -3.7(3) . . . . ?
C14 C15 N6 C11 2.2(5) . . . . ?
C16 C15 N6 C11 -178.5(3) . . . . ?
C12 C11 N6 C15 -1.9(6) . . . . ?
