#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:41:39 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258891 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059962.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_7059962
loop_
_publ_author_name
'Kadari, Lingaswamy'
'Erb, William'
'Roisnel, Thierry'
'Radha Krishna, Palakodety'
'Mongin, Florence'
_publ_section_title
;
 Iodoferrocene as a partner in N-arylation of amides
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15928
_journal_page_last               15941
_journal_paper_doi               10.1039/D0NJ03470C
_journal_volume                  44
_journal_year                    2020
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C16 H19 Fe N O'
_chemical_formula_sum            'C16 H19 Fe N O'
_chemical_formula_weight         297.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-07-07 deposited with the CCDC.	2020-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.189(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.788(3)
_cell_length_b                   13.387(2)
_cell_length_c                   10.5242(13)
_cell_measurement_reflns_used    7964
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5240
_cell_measurement_theta_min      2.4702
_cell_measurement_wavelength     0.710730
_cell_volume                     2671.6(7)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2016)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2019)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0229379
_diffrn_orient_matrix_UB_12      -0.0656079
_diffrn_orient_matrix_UB_13      -0.0374193
_diffrn_orient_matrix_UB_21      0.0445686
_diffrn_orient_matrix_UB_22      -0.0240640
_diffrn_orient_matrix_UB_23      -0.0044616
_diffrn_orient_matrix_UB_31      0.0163877
_diffrn_orient_matrix_UB_32      -0.0263864
_diffrn_orient_matrix_UB_33      0.0971095
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.470
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²+2.9344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                2630
_reflns_number_total             3051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj03470c2.cif
_cod_data_source_block           KL62
_cod_depositor_comments
'Adding full bibliography for 7059953--7059970.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7059962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.60209(2) 0.35855(2) 0.53314(2) 0.01089(8) Uani 1 1 d . . . . .
C1 C 0.56378(9) 0.31440(13) 0.67566(18) 0.0160(3) Uani 1 1 d . . . . .
H1 H 0.585483 0.325190 0.773417 0.019 Uiso 1 1 calc R U . . .
C2 C 0.51479(9) 0.37969(14) 0.57538(19) 0.0182(4) Uani 1 1 d . . . . .
H2 H 0.498194 0.441595 0.594394 0.022 Uiso 1 1 calc R U . . .
C3 C 0.49523(9) 0.33547(14) 0.44168(19) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.463182 0.362757 0.355672 0.025 Uiso 1 1 calc R U . . .
C4 C 0.53198(9) 0.24335(14) 0.45921(18) 0.0194(4) Uani 1 1 d . . . . .
H4 H 0.528732 0.198379 0.386997 0.023 Uiso 1 1 calc R U . . .
C5 C 0.57452(9) 0.23033(13) 0.60397(18) 0.0164(3) Uani 1 1 d . . . . .
H5 H 0.604694 0.175264 0.645306 0.020 Uiso 1 1 calc R U . . .
C6 C 0.70402(9) 0.33573(13) 0.56025(18) 0.0149(3) Uani 1 1 d . . . . .
H6 H 0.730557 0.276709 0.596716 0.018 Uiso 1 1 calc R U . . .
C7 C 0.66000(9) 0.35521(13) 0.41750(18) 0.0171(4) Uani 1 1 d . . . . .
H7 H 0.652628 0.311461 0.341703 0.021 Uiso 1 1 calc R U . . .
C8 C 0.62911(9) 0.45097(13) 0.40791(17) 0.0169(3) Uani 1 1 d . . . . .
H8 H 0.597581 0.482318 0.324680 0.020 Uiso 1 1 calc R U . . .
C9 C 0.65352(8) 0.49208(13) 0.54463(17) 0.0139(3) Uani 1 1 d . . . . .
H9 H 0.640661 0.554989 0.568979 0.017 Uiso 1 1 calc R U . . .
C10 C 0.70075(8) 0.42152(12) 0.63814(16) 0.0122(3) Uani 1 1 d . . . . .
N11 N 0.74114(7) 0.43559(10) 0.78297(14) 0.0129(3) Uani 1 1 d . . . . .
C12 C 0.75695(9) 0.34623(12) 0.87268(18) 0.0162(3) Uani 1 1 d . . . . .
H12A H 0.723452 0.292566 0.822203 0.019 Uiso 1 1 calc R U . . .
H12B H 0.749228 0.362406 0.957159 0.019 Uiso 1 1 calc R U . . .
C13 C 0.83207(9) 0.30715(13) 0.91709(18) 0.0190(4) Uani 1 1 d . . . . .
H13A H 0.833007 0.235341 0.940242 0.023 Uiso 1 1 calc R U . . .
H13B H 0.845600 0.313183 0.837503 0.023 Uiso 1 1 calc R U . . .
C14 C 0.88653(10) 0.36206(14) 1.04211(19) 0.0210(4) Uani 1 1 d . . . . .
H14A H 0.873799 0.353874 1.122442 0.025 Uiso 1 1 calc R U . . .
H14B H 0.933099 0.330202 1.066904 0.025 Uiso 1 1 calc R U . . .
C15 C 0.89320(9) 0.47302(14) 1.01887(19) 0.0213(4) Uani 1 1 d . . . . .
H15A H 0.908908 0.481412 0.942506 0.026 Uiso 1 1 calc R U . . .
H15B H 0.929981 0.501965 1.104332 0.026 Uiso 1 1 calc R U . . .
C16 C 0.82407(9) 0.53132(13) 0.98220(17) 0.0168(3) Uani 1 1 d . . . . .
H16A H 0.799563 0.504985 1.038376 0.020 Uiso 1 1 calc R U . . .
H16B H 0.835356 0.602401 1.007420 0.020 Uiso 1 1 calc R U . . .
C17 C 0.77500(8) 0.52445(13) 0.82926(17) 0.0144(3) Uani 1 1 d . . . . .
O18 O 0.76856(7) 0.59569(10) 0.75109(13) 0.0221(3) 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'
Fe Fe 0.3463 0.8444 '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'
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
C7 Fe1 C6 40.99(7) . . ?
C7 Fe1 C4 105.08(7) . . ?
C6 Fe1 C4 118.52(7) . . ?
C7 Fe1 C5 121.53(7) . . ?
C6 Fe1 C5 104.68(7) . . ?
C4 Fe1 C5 40.78(7) . . ?
C7 Fe1 C8 40.70(7) . . ?
C6 Fe1 C8 68.75(7) . . ?
C4 Fe1 C8 123.50(7) . . ?
C5 Fe1 C8 159.07(7) . . ?
C7 Fe1 C3 120.60(7) . . ?
C6 Fe1 C3 154.92(8) . . ?
C4 Fe1 C3 40.65(7) . . ?
C5 Fe1 C3 68.47(7) . . ?
C8 Fe1 C3 108.61(7) . . ?
C7 Fe1 C1 158.98(7) . . ?
C6 Fe1 C1 123.09(7) . . ?
C4 Fe1 C1 68.36(7) . . ?
C5 Fe1 C1 40.63(7) . . ?
C8 Fe1 C1 159.33(7) . . ?
C3 Fe1 C1 68.25(7) . . ?
C7 Fe1 C2 157.45(7) . . ?
C6 Fe1 C2 161.30(7) . . ?
C4 Fe1 C2 68.38(8) . . ?
C5 Fe1 C2 68.46(7) . . ?
C8 Fe1 C2 123.72(7) . . ?
C3 Fe1 C2 40.56(7) . . ?
C1 Fe1 C2 40.61(7) . . ?
C7 Fe1 C9 68.53(7) . . ?
C6 Fe1 C9 68.77(7) . . ?
C4 Fe1 C9 161.54(7) . . ?
C5 Fe1 C9 157.36(7) . . ?
C8 Fe1 C9 40.61(7) . . ?
C3 Fe1 C9 126.47(7) . . ?
C1 Fe1 C9 123.66(7) . . ?
C2 Fe1 C9 110.51(7) . . ?
C7 Fe1 C10 68.17(7) . . ?
C6 Fe1 C10 40.67(7) . . ?
C4 Fe1 C10 155.07(7) . . ?
C5 Fe1 C10 120.79(7) . . ?
C8 Fe1 C10 67.92(7) . . ?
C3 Fe1 C10 163.39(7) . . ?
C1 Fe1 C10 108.88(7) . . ?
C2 Fe1 C10 126.70(7) . . ?
C9 Fe1 C10 40.39(6) . . ?
C5 C1 C2 108.18(15) . . ?
C5 C1 Fe1 69.40(9) . . ?
C2 C1 Fe1 69.88(10) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Fe1 C1 H1 126.4 . . ?
C3 C2 C1 107.74(16) . . ?
C3 C2 Fe1 69.47(10) . . ?
C1 C2 Fe1 69.51(10) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
Fe1 C2 H2 126.5 . . ?
C4 C3 C2 108.16(15) . . ?
C4 C3 Fe1 69.44(10) . . ?
C2 C3 Fe1 69.98(10) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 108.05(16) . . ?
C3 C4 Fe1 69.91(10) . . ?
C5 C4 Fe1 69.64(10) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.1 . . ?
C1 C5 C4 107.87(15) . . ?
C1 C5 Fe1 69.97(10) . . ?
C4 C5 Fe1 69.59(10) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 107.25(15) . . ?
C7 C6 Fe1 69.18(10) . . ?
C10 C6 Fe1 70.69(9) . . ?
C7 C6 H6 126.4 . . ?
C10 C6 H6 126.4 . . ?
Fe1 C6 H6 125.3 . . ?
C8 C7 C6 108.44(15) . . ?
C8 C7 Fe1 70.18(10) . . ?
C6 C7 Fe1 69.83(10) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 125.8 . . ?
C7 C8 C9 108.27(15) . . ?
C7 C8 Fe1 69.12(10) . . ?
C9 C8 Fe1 70.22(9) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe1 C8 H8 126.4 . . ?
C8 C9 C10 107.49(15) . . ?
C8 C9 Fe1 69.17(10) . . ?
C10 C9 Fe1 70.11(9) . . ?
C8 C9 H9 126.3 . . ?
C10 C9 H9 126.3 . . ?
Fe1 C9 H9 126.0 . . ?
N11 C10 C9 126.17(15) . . ?
N11 C10 C6 125.21(15) . . ?
C9 C10 C6 108.53(14) . . ?
N11 C10 Fe1 130.42(11) . . ?
C9 C10 Fe1 69.50(9) . . ?
C6 C10 Fe1 68.64(9) . . ?
C17 N11 C10 119.35(14) . . ?
C17 N11 C12 122.05(14) . . ?
C10 N11 C12 117.27(13) . . ?
N11 C12 C13 113.91(14) . . ?
N11 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N11 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C14 C13 C12 113.75(15) . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 C13 114.56(15) . . ?
C15 C14 H14A 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 113.47(15) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 112.88(14) . . ?
C17 C16 H16A 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
O18 C17 N11 122.51(15) . . ?
O18 C17 C16 120.32(15) . . ?
N11 C17 C16 117.13(15) . . ?
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
Fe1 C7 2.0330(17) . ?
Fe1 C6 2.0417(17) . ?
Fe1 C4 2.0442(17) . ?
Fe1 C5 2.0448(17) . ?
Fe1 C8 2.0469(17) . ?
Fe1 C3 2.0505(18) . ?
Fe1 C1 2.0524(17) . ?
Fe1 C2 2.0572(17) . ?
Fe1 C9 2.0608(17) . ?
Fe1 C10 2.0689(16) . ?
C1 C5 1.423(2) . ?
C1 C2 1.426(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.424(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.427(2) . ?
C6 C10 1.429(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.419(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.426(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(2) . ?
C9 H9 0.9500 . ?
C10 N11 1.419(2) . ?
N11 C17 1.366(2) . ?
N11 C12 1.475(2) . ?
C12 C13 1.527(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.527(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.539(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.515(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O18 1.231(2) . ?
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
C5 C1 C2 C3 0.15(19) . . . . ?
Fe1 C1 C2 C3 59.16(12) . . . . ?
C5 C1 C2 Fe1 -59.01(12) . . . . ?
C1 C2 C3 C4 -0.05(19) . . . . ?
Fe1 C2 C3 C4 59.14(12) . . . . ?
C1 C2 C3 Fe1 -59.19(12) . . . . ?
C2 C3 C4 C5 -0.06(19) . . . . ?
Fe1 C3 C4 C5 59.41(12) . . . . ?
C2 C3 C4 Fe1 -59.47(12) . . . . ?
C2 C1 C5 C4 -0.19(19) . . . . ?
Fe1 C1 C5 C4 -59.50(12) . . . . ?
C2 C1 C5 Fe1 59.31(12) . . . . ?
C3 C4 C5 C1 0.15(19) . . . . ?
Fe1 C4 C5 C1 59.74(12) . . . . ?
C3 C4 C5 Fe1 -59.58(12) . . . . ?
C10 C6 C7 C8 -0.97(19) . . . . ?
Fe1 C6 C7 C8 59.79(12) . . . . ?
C10 C6 C7 Fe1 -60.75(11) . . . . ?
C6 C7 C8 C9 -0.06(19) . . . . ?
Fe1 C7 C8 C9 59.51(12) . . . . ?
C6 C7 C8 Fe1 -59.57(12) . . . . ?
C7 C8 C9 C10 1.07(19) . . . . ?
Fe1 C8 C9 C10 59.90(11) . . . . ?
C7 C8 C9 Fe1 -58.83(12) . . . . ?
C8 C9 C10 N11 174.96(15) . . . . ?
Fe1 C9 C10 N11 -125.74(16) . . . . ?
C8 C9 C10 C6 -1.67(18) . . . . ?
Fe1 C9 C10 C6 57.63(11) . . . . ?
C8 C9 C10 Fe1 -59.30(11) . . . . ?
C7 C6 C10 N11 -175.04(15) . . . . ?
Fe1 C6 C10 N11 125.18(16) . . . . ?
C7 C6 C10 C9 1.63(19) . . . . ?
Fe1 C6 C10 C9 -58.15(11) . . . . ?
C7 C6 C10 Fe1 59.78(12) . . . . ?
C9 C10 N11 C17 -43.4(2) . . . . ?
C6 C10 N11 C17 132.73(17) . . . . ?
Fe1 C10 N11 C17 -136.39(14) . . . . ?
C9 C10 N11 C12 149.52(16) . . . . ?
C6 C10 N11 C12 -34.4(2) . . . . ?
Fe1 C10 N11 C12 56.5(2) . . . . ?
C17 N11 C12 C13 -64.1(2) . . . . ?
C10 N11 C12 C13 102.67(17) . . . . ?
N11 C12 C13 C14 82.44(19) . . . . ?
C12 C13 C14 C15 -61.1(2) . . . . ?
C13 C14 C15 C16 59.5(2) . . . . ?
C14 C15 C16 C17 -82.57(19) . . . . ?
C10 N11 C17 O18 4.5(2) . . . . ?
C12 N11 C17 O18 170.97(16) . . . . ?
C10 N11 C17 C16 -173.09(14) . . . . ?
C12 N11 C17 C16 -6.6(2) . . . . ?
C15 C16 C17 O18 -104.49(19) . . . . ?
C15 C16 C17 N11 73.15(19) . . . . ?
