#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/34/7103474.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_7103474
loop_
_publ_author_name
'Lauru, Stephanie'
'Simpkins, Nigel S'
'Gethin, David'
'Wilson, Claire'
_publ_section_title
;
 Enantioselective synthesis of cyclopropylcarboxamides using
 s-BuLi-sparteine-mediated metallation.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5390
_journal_page_last               5392
_journal_paper_doi               10.1039/b810441g
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C16 H22 I N O'
_chemical_formula_sum            'C16 H22 I N O'
_chemical_formula_weight         371.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.232(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5952(4)
_cell_length_b                   23.5395(10)
_cell_length_c                   8.7614(4)
_cell_measurement_reflns_used    12853
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.5
_cell_volume                     1652.34(13)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction
'Bruker SAINT; Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.011
_diffrn_reflns_av_sigmaI/netI    0.016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14190
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.932
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.05'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.40
_refine_diff_density_rms         0.05
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.022(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         7310
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0174
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.030P)²+0.321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0459
_reflns_number_gt                7265
_reflns_number_total             7310
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b810441g.txt
_cod_data_source_block           icprno
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7103474
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
I1 I 0.090266(16) 0.304329(5) 0.196716(16) 0.02985(4) Uani 1 1 d . . .
O1 O 0.3821(2) 0.44501(8) 0.30198(19) 0.0331(4) Uani 1 1 d . . .
N1 N 0.4806(2) 0.37279(7) 0.1918(2) 0.0239(3) Uani 1 1 d . . .
C1 C 0.1993(3) 0.41220(8) 0.0408(3) 0.0223(4) Uani 1 1 d . . .
C2 C 0.0574(3) 0.37162(10) 0.0277(3) 0.0295(4) Uani 1 1 d . . .
H2A H -0.0171 0.3625 -0.0869 0.035 Uiso 1 1 calc R . .
C3 C 0.0494(3) 0.43248(10) 0.0775(3) 0.0334(5) Uani 1 1 d . . .
H3A H 0.0650 0.4401 0.1932 0.040 Uiso 1 1 calc R . .
H3B H -0.0305 0.4581 -0.0030 0.040 Uiso 1 1 calc R . .
C4 C 0.3611(3) 0.41052(9) 0.1900(2) 0.0225(4) Uani 1 1 d . . .
C5 C 0.6479(3) 0.37627(12) 0.3241(3) 0.0376(5) Uani 1 1 d . . .
H5A H 0.7183 0.3464 0.2997 0.045 Uiso 1 1 calc R . .
C6 C 0.6419(4) 0.36193(16) 0.4907(3) 0.0553(8) Uani 1 1 d . . .
H6A H 0.5867 0.3251 0.4851 0.083 Uiso 1 1 calc R . .
H6B H 0.5793 0.3914 0.5229 0.083 Uiso 1 1 calc R . .
H6C H 0.7558 0.3600 0.5716 0.083 Uiso 1 1 calc R . .
C7 C 0.7315(4) 0.43304(14) 0.3194(4) 0.0504(7) Uani 1 1 d . . .
H7A H 0.7327 0.4394 0.2093 0.076 Uiso 1 1 calc R . .
H7B H 0.8463 0.4325 0.3988 0.076 Uiso 1 1 calc R . .
H7C H 0.6692 0.4637 0.3472 0.076 Uiso 1 1 calc R . .
C8 C 0.4593(3) 0.33084(9) 0.0599(3) 0.0280(4) Uani 1 1 d . . .
H8A H 0.3386 0.3308 -0.0121 0.034 Uiso 1 1 calc R . .
C9 C 0.5599(3) 0.34818(11) -0.0472(3) 0.0381(5) Uani 1 1 d . . .
H9A H 0.5293 0.3869 -0.0881 0.057 Uiso 1 1 calc R . .
H9B H 0.5348 0.3220 -0.1399 0.057 Uiso 1 1 calc R . .
H9C H 0.6795 0.3467 0.0185 0.057 Uiso 1 1 calc R . .
C10 C 0.5037(3) 0.27073(10) 0.1271(3) 0.0404(6) Uani 1 1 d . . .
H10A H 0.4382 0.2609 0.1945 0.061 Uiso 1 1 calc R . .
H10B H 0.6229 0.2689 0.1941 0.061 Uiso 1 1 calc R . .
H10C H 0.4785 0.2438 0.0360 0.061 Uiso 1 1 calc R . .
C11 C 0.2230(3) 0.43309(8) -0.1118(2) 0.0215(4) Uani 1 1 d . . .
C12 C 0.3145(3) 0.48314(9) -0.1011(3) 0.0271(4) Uani 1 1 d . . .
H12A H 0.3559 0.5033 -0.0004 0.033 Uiso 1 1 calc R . .
C13 C 0.3454(3) 0.50376(11) -0.2366(3) 0.0348(5) Uani 1 1 d . . .
H13A H 0.4051 0.5383 -0.2287 0.042 Uiso 1 1 calc R . .
C14 C 0.2888(3) 0.47388(12) -0.3832(3) 0.0352(5) Uani 1 1 d . . .
H14A H 0.3116 0.4875 -0.4750 0.042 Uiso 1 1 calc R . .
C15 C 0.1994(3) 0.42426(11) -0.3948(3) 0.0326(5) Uani 1 1 d . . .
H15A H 0.1611 0.4036 -0.4947 0.039 Uiso 1 1 calc R . .
C16 C 0.1649(3) 0.40428(10) -0.2602(3) 0.0267(4) Uani 1 1 d . . .
H16A H 0.1010 0.3706 -0.2703 0.032 Uiso 1 1 calc R . .
I1A I 0.868791(17) 0.541314(6) 0.706325(16) 0.03311(4) Uani 1 1 d . . .
O1A O 0.8207(2) 0.70280(7) 0.5895(2) 0.0339(4) Uani 1 1 d . . .
N1A N 0.8384(2) 0.65086(7) 0.3797(2) 0.0209(3) Uani 1 1 d . . .
C1A C 0.6115(2) 0.63173(8) 0.4830(2) 0.0196(3) Uani 1 1 d . . .
C2A C 0.6311(3) 0.57759(9) 0.5812(3) 0.0264(4) Uani 1 1 d . . .
H2AA H 0.5385 0.5495 0.5354 0.032 Uiso 1 1 calc R . .
C3A C 0.5832(3) 0.63121(10) 0.6449(3) 0.0294(4) Uani 1 1 d . . .
H3AA H 0.6682 0.6496 0.7405 0.035 Uiso 1 1 calc R . .
H3AB H 0.4670 0.6346 0.6409 0.035 Uiso 1 1 calc R . .
C4A C 0.7681(2) 0.66414(8) 0.4895(2) 0.0211(4) Uani 1 1 d . . .
C5A C 0.9793(3) 0.68610(9) 0.3721(3) 0.0285(4) Uani 1 1 d . . .
H5AA H 1.0126 0.6696 0.2832 0.034 Uiso 1 1 calc R . .
C6A C 0.9258(3) 0.74716(11) 0.3225(4) 0.0412(6) Uani 1 1 d . . .
H6AA H 0.8275 0.7473 0.2210 0.062 Uiso 1 1 calc R . .
H6AB H 1.0172 0.7677 0.3049 0.062 Uiso 1 1 calc R . .
H6AC H 0.8984 0.7658 0.4095 0.062 Uiso 1 1 calc R . .
C7A C 1.1324(3) 0.68264(13) 0.5290(4) 0.0444(6) Uani 1 1 d . . .
H7AA H 1.1626 0.6427 0.5554 0.067 Uiso 1 1 calc R . .
H7AB H 1.1073 0.7003 0.6188 0.067 Uiso 1 1 calc R . .
H7AC H 1.2256 0.7027 0.5138 0.067 Uiso 1 1 calc R . .
C8A C 0.7878(3) 0.60145(8) 0.2675(2) 0.0238(4) Uani 1 1 d . . .
H8AA H 0.7021 0.5797 0.2961 0.029 Uiso 1 1 calc R . .
C9A C 0.7063(3) 0.62071(12) 0.0890(3) 0.0367(5) Uani 1 1 d . . .
H9AA H 0.6131 0.6463 0.0786 0.055 Uiso 1 1 calc R . .
H9AB H 0.6646 0.5875 0.0187 0.055 Uiso 1 1 calc R . .
H9AC H 0.7889 0.6406 0.0556 0.055 Uiso 1 1 calc R . .
C10A C 0.9342(3) 0.56140(10) 0.2893(3) 0.0363(5) Uani 1 1 d . . .
H10D H 0.9846 0.5501 0.4045 0.055 Uiso 1 1 calc R . .
H10E H 1.0178 0.5809 0.2563 0.055 Uiso 1 1 calc R . .
H10F H 0.8942 0.5276 0.2211 0.055 Uiso 1 1 calc R . .
C11A C 0.4622(2) 0.64036(9) 0.3293(2) 0.0211(4) Uani 1 1 d . . .
C12A C 0.4150(3) 0.69614(10) 0.2765(3) 0.0279(4) Uani 1 1 d . . .
H12B H 0.4784 0.7271 0.3376 0.034 Uiso 1 1 calc R . .
C13A C 0.2771(3) 0.70670(10) 0.1363(3) 0.0327(5) Uani 1 1 d . . .
H13B H 0.2463 0.7448 0.1028 0.039 Uiso 1 1 calc R . .
C14A C 0.1834(3) 0.66200(11) 0.0443(3) 0.0314(5) Uani 1 1 d . . .
H14B H 0.0896 0.6691 -0.0526 0.038 Uiso 1 1 calc R . .
C15A C 0.2295(3) 0.60672(10) 0.0967(3) 0.0302(4) Uani 1 1 d . . .
H15B H 0.1663 0.5759 0.0348 0.036 Uiso 1 1 calc R . .
C16A C 0.3670(3) 0.59568(9) 0.2388(3) 0.0258(4) Uani 1 1 d . . .
H16B H 0.3956 0.5576 0.2737 0.031 Uiso 1 1 calc R . .
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'
I I -0.4742 1.8119 '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
C4 N1 C8 123.38(17) . . ?
C4 N1 C5 119.23(18) . . ?
C8 N1 C5 117.16(18) . . ?
C11 C1 C3 119.00(17) . . ?
C11 C1 C2 120.07(18) . . ?
C3 C1 C2 59.52(15) . . ?
C11 C1 C4 113.25(17) . . ?
C3 C1 C4 114.09(18) . . ?
C2 C1 C4 120.37(17) . . ?
C3 C2 C1 60.00(14) . . ?
C3 C2 I1 121.20(16) . . ?
C1 C2 I1 121.17(14) . . ?
C2 C3 C1 60.47(14) . . ?
O1 C4 N1 122.01(19) . . ?
O1 C4 C1 119.28(18) . . ?
N1 C4 C1 118.64(17) . . ?
N1 C5 C6 112.2(2) . . ?
N1 C5 C7 111.1(2) . . ?
C6 C5 C7 113.7(2) . . ?
N1 C8 C10 111.95(19) . . ?
N1 C8 C9 111.11(19) . . ?
C10 C8 C9 111.29(19) . . ?
C16 C11 C12 118.46(18) . . ?
C16 C11 C1 123.58(19) . . ?
C12 C11 C1 117.91(18) . . ?
C13 C12 C11 120.7(2) . . ?
C14 C13 C12 120.0(2) . . ?
C15 C14 C13 119.7(2) . . ?
C14 C15 C16 120.3(2) . . ?
C11 C16 C15 120.7(2) . . ?
C4A N1A C8A 123.82(16) . . ?
C4A N1A C5A 119.09(17) . . ?
C8A N1A C5A 117.05(16) . . ?
C11A C1A C2A 120.50(17) . . ?
C11A C1A C3A 117.60(16) . . ?
C2A C1A C3A 59.08(14) . . ?
C11A C1A C4A 114.90(16) . . ?
C2A C1A C4A 118.93(16) . . ?
C3A C1A C4A 113.86(17) . . ?
C3A C2A C1A 60.83(13) . . ?
C3A C2A I1A 119.43(15) . . ?
C1A C2A I1A 121.48(13) . . ?
C2A C3A C1A 60.09(13) . . ?
O1A C4A N1A 122.46(19) . . ?
O1A C4A C1A 119.13(18) . . ?
N1A C4A C1A 118.33(17) . . ?
N1A C5A C7A 112.35(19) . . ?
N1A C5A C6A 111.83(18) . . ?
C7A C5A C6A 112.4(2) . . ?
N1A C8A C10A 111.74(18) . . ?
N1A C8A C9A 111.14(18) . . ?
C10A C8A C9A 111.20(18) . . ?
C16A C11A C12A 118.7(2) . . ?
C16A C11A C1A 123.00(18) . . ?
C12A C11A C1A 118.31(19) . . ?
C13A C12A C11A 120.8(2) . . ?
C12A C13A C14A 120.5(2) . . ?
C15A C14A C13A 118.7(2) . . ?
C14A C15A C16A 121.2(2) . . ?
C11A C16A C15A 120.0(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
I1 C2 2.116(2) . ?
O1 C4 1.236(2) . ?
N1 C4 1.353(3) . ?
N1 C8 1.480(3) . ?
N1 C5 1.487(3) . ?
C1 C11 1.506(3) . ?
C1 C3 1.514(3) . ?
C1 C2 1.521(3) . ?
C1 C4 1.526(3) . ?
C2 C3 1.506(3) . ?
C5 C6 1.517(4) . ?
C5 C7 1.525(4) . ?
C8 C10 1.527(3) . ?
C8 C9 1.543(3) . ?
C11 C16 1.389(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.388(3) . ?
C14 C15 1.382(4) . ?
C15 C16 1.398(3) . ?
I1A C2A 2.117(2) . ?
O1A C4A 1.230(3) . ?
N1A C4A 1.345(3) . ?
N1A C8A 1.483(2) . ?
N1A C5A 1.490(3) . ?
C1A C11A 1.500(3) . ?
C1A C2A 1.512(3) . ?
C1A C3A 1.524(3) . ?
C1A C4A 1.530(3) . ?
C2A C3A 1.497(3) . ?
C5A C7A 1.522(4) . ?
C5A C6A 1.524(3) . ?
C8A C10A 1.528(3) . ?
C8A C9A 1.532(3) . ?
C11A C16A 1.391(3) . ?
C11A C12A 1.402(3) . ?
C12A C13A 1.386(3) . ?
C13A C14A 1.391(4) . ?
C14A C15A 1.389(3) . ?
C15A C16A 1.396(3) . ?
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
C11 C1 C2 C3 -108.0(2) . . . . ?
C4 C1 C2 C3 101.8(2) . . . . ?
C11 C1 C2 I1 141.50(16) . . . . ?
C3 C1 C2 I1 -110.5(2) . . . . ?
C4 C1 C2 I1 -8.7(3) . . . . ?
I1 C2 C3 C1 110.43(17) . . . . ?
C11 C1 C3 C2 109.8(2) . . . . ?
C4 C1 C3 C2 -112.30(19) . . . . ?
C8 N1 C4 O1 179.83(19) . . . . ?
C5 N1 C4 O1 -5.9(3) . . . . ?
C8 N1 C4 C1 -3.2(3) . . . . ?
C5 N1 C4 C1 171.07(19) . . . . ?
C11 C1 C4 O1 109.7(2) . . . . ?
C3 C1 C4 O1 -30.7(3) . . . . ?
C2 C1 C4 O1 -98.2(2) . . . . ?
C11 C1 C4 N1 -67.3(2) . . . . ?
C3 C1 C4 N1 152.29(18) . . . . ?
C2 C1 C4 N1 84.7(2) . . . . ?
C4 N1 C5 C6 66.9(3) . . . . ?
C8 N1 C5 C6 -118.5(3) . . . . ?
C4 N1 C5 C7 -61.5(3) . . . . ?
C8 N1 C5 C7 113.1(2) . . . . ?
C4 N1 C8 C10 -129.2(2) . . . . ?
C5 N1 C8 C10 56.4(3) . . . . ?
C4 N1 C8 C9 105.7(2) . . . . ?
C5 N1 C8 C9 -68.7(2) . . . . ?
C3 C1 C11 C16 -93.1(3) . . . . ?
C2 C1 C11 C16 -23.5(3) . . . . ?
C4 C1 C11 C16 128.7(2) . . . . ?
C3 C1 C11 C12 89.5(3) . . . . ?
C2 C1 C11 C12 159.1(2) . . . . ?
C4 C1 C11 C12 -48.7(2) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
C1 C11 C12 C13 178.0(2) . . . . ?
C11 C12 C13 C14 -1.6(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C12 C11 C16 C15 1.1(3) . . . . ?
C1 C11 C16 C15 -176.3(2) . . . . ?
C14 C15 C16 C11 -1.5(4) . . . . ?
C11A C1A C2A C3A -105.9(2) . . . . ?
C4A C1A C2A C3A 102.0(2) . . . . ?
C11A C1A C2A I1A 145.55(15) . . . . ?
C3A C1A C2A I1A -108.55(18) . . . . ?
C4A C1A C2A I1A -6.6(2) . . . . ?
I1A C2A C3A C1A 111.82(16) . . . . ?
C11A C1A C3A C2A 110.8(2) . . . . ?
C4A C1A C3A C2A -110.59(19) . . . . ?
C8A N1A C4A O1A 174.4(2) . . . . ?
C5A N1A C4A O1A -3.4(3) . . . . ?
C8A N1A C4A C1A -8.8(3) . . . . ?
C5A N1A C4A C1A 173.33(17) . . . . ?
C11A C1A C4A O1A 112.9(2) . . . . ?
C2A C1A C4A O1A -93.5(2) . . . . ?
C3A C1A C4A O1A -26.9(3) . . . . ?
C11A C1A C4A N1A -64.0(2) . . . . ?
C2A C1A C4A N1A 89.6(2) . . . . ?
C3A C1A C4A N1A 156.22(18) . . . . ?
C4A N1A C5A C7A 64.1(3) . . . . ?
C8A N1A C5A C7A -113.9(2) . . . . ?
C4A N1A C5A C6A -63.4(3) . . . . ?
C8A N1A C5A C6A 118.6(2) . . . . ?
C4A N1A C8A C10A -122.2(2) . . . . ?
C5A N1A C8A C10A 55.7(2) . . . . ?
C4A N1A C8A C9A 113.0(2) . . . . ?
C5A N1A C8A C9A -69.1(2) . . . . ?
C2A C1A C11A C16A -22.4(3) . . . . ?
C3A C1A C11A C16A -91.0(2) . . . . ?
C4A C1A C11A C16A 130.8(2) . . . . ?
C2A C1A C11A C12A 156.42(19) . . . . ?
C3A C1A C11A C12A 87.8(2) . . . . ?
C4A C1A C11A C12A -50.4(2) . . . . ?
C16A C11A C12A C13A -0.5(3) . . . . ?
C1A C11A C12A C13A -179.34(19) . . . . ?
C11A C12A C13A C14A -0.5(4) . . . . ?
C12A C13A C14A C15A 0.8(3) . . . . ?
C13A C14A C15A C16A 0.0(3) . . . . ?
C12A C11A C16A C15A 1.2(3) . . . . ?
C1A C11A C16A C15A -179.98(19) . . . . ?
C14A C15A C16A C11A -1.0(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653071
