#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006875.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006875
loop_
_publ_author_name
'Chinnakali, K.'
'Fun, H.-K.'
'Sriraghavan, K.'
'Ramakrishnan, V. T.'
_publ_section_title
;
 7-(4-Nitrophenyl)-7-azabicyclo[4.1.0]heptane
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700032
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C12 H14 N2 O2'
_chemical_formula_weight         218.25
_chemical_name_systematic
;
7-(4-Nitrophenyl)-7-azabicyclo[4.1.0]heptane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.303(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7990(16)
_cell_length_b                   12.6741(12)
_cell_length_c                   16.3797(13)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      5.36
_cell_volume                     2241.3(4)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_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  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6502
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       'rectangular slab'
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.0092(6)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.818
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.821
_refine_ls_restrained_S_obs      1.083
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_obs          0.0453
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0512P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1264
_refine_ls_wR_factor_obs         0.1007
_reflns_number_observed          2057
_reflns_number_total             5157
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    qb0027.cif
_[local]_cod_data_source_block   I
_cod_database_code               2006875
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 0.115(2) 0.049(2) 0.072(2) -0.013(2) -0.029(2) 0.0020(12)
N2 0.0508(10) 0.0400(10) 0.0487(10) 0.0018(9) 0.0005(8) -0.0016(8)
O1 0.136(2) 0.0547(12) 0.135(2) -0.0330(13) -0.016(2) 0.0082(12)
O2 0.153(2) 0.0559(13) 0.109(2) 0.0118(14) 0.0017(15) -0.0150(11)
C1 0.078(2) 0.0377(13) 0.0521(14) -0.0064(13) -0.0172(13) 0.0016(11)
C2 0.066(2) 0.056(2) 0.064(2) -0.0127(14) -0.0086(13) 0.0160(13)
C3 0.0529(14) 0.054(2) 0.065(2) -0.0009(12) 0.0041(12) 0.0046(12)
C4 0.0525(13) 0.0427(13) 0.0430(12) -0.0027(11) -0.0035(10) 0.0017(10)
C5 0.0569(14) 0.0468(14) 0.0551(14) -0.0071(12) 0.0059(11) -0.0025(11)
C6 0.073(2) 0.0491(15) 0.0572(15) 0.0041(13) -0.0023(12) -0.0033(12)
C7 0.0494(13) 0.0482(14) 0.0643(15) 0.0022(11) -0.0056(11) -0.0043(11)
C8 0.0592(14) 0.060(2) 0.077(2) 0.0068(13) 0.0087(13) -0.0080(13)
C9 0.091(2) 0.060(2) 0.090(2) 0.000(2) 0.018(2) -0.0176(15)
C10 0.073(2) 0.066(2) 0.102(2) -0.0074(15) 0.002(2) -0.027(2)
C11 0.0648(14) 0.0464(13) 0.0656(15) -0.0015(12) 0.0042(12) 0.0073(12)
C12 0.0624(14) 0.0466(13) 0.0457(13) 0.0025(12) -0.0021(11) -0.0013(10)
N1A 0.084(2) 0.0479(14) 0.0647(14) -0.0041(12) 0.0233(12) -0.0055(11)
N2A 0.0513(11) 0.0429(11) 0.0473(10) -0.0025(9) 0.0041(8) 0.0008(8)
O1A 0.120(2) 0.0564(12) 0.1019(14) -0.0225(12) 0.0064(13) -0.0131(10)
O2A 0.1031(15) 0.0541(12) 0.1013(15) 0.0113(11) 0.0075(12) 0.0114(10)
C1A 0.0643(15) 0.0407(13) 0.0532(14) -0.0001(12) 0.0169(12) -0.0007(11)
C2A 0.0577(14) 0.0524(15) 0.065(2) -0.0081(12) 0.0070(12) -0.0118(12)
C3A 0.0507(13) 0.0514(14) 0.0600(14) 0.0005(12) -0.0032(11) -0.0058(12)
C4A 0.0477(12) 0.0449(13) 0.0426(12) 0.0002(11) 0.0091(10) -0.0048(10)
C5A 0.0537(13) 0.0466(14) 0.0523(13) -0.0056(11) 0.0004(11) -0.0040(11)
C6A 0.0611(14) 0.0519(15) 0.0503(13) 0.0027(13) 0.0064(11) 0.0006(11)
C7A 0.0585(14) 0.0566(15) 0.0478(13) -0.0066(12) 0.0013(11) 0.0017(11)
C8A 0.0599(15) 0.067(2) 0.085(2) -0.0030(14) -0.0029(13) 0.0259(15)
C9A 0.086(2) 0.069(2) 0.128(3) 0.022(2) 0.001(2) -0.009(2)
C10A 0.077(3) 0.044(2) 0.072(3) -0.008(2) 0.009(3) -0.008(3)
C10B 0.137(15) 0.088(11) 0.061(9) 0.044(11) -0.027(10) -0.016(10)
C11A 0.071(2) 0.0519(14) 0.068(2) -0.0102(13) -0.0090(13) -0.0019(12)
C12A 0.0462(12) 0.0505(14) 0.0579(14) -0.0026(11) 0.0043(11) -0.0020(11)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
N1 0.3799(3) 1.1505(2) -0.06879(14) 0.0789(7) Uani d . 1 . N
N2 0.36593(15) 0.71052(13) -0.10967(10) 0.0465(4) Uani d . 1 . N
O1 0.4703(2) 1.1974(2) -0.09334(14) 0.1088(8) Uani d . 1 . O
O2 0.2937(2) 1.1937(2) -0.03526(14) 0.1059(7) Uani d . 1 . O
C1 0.3757(2) 1.0359(2) -0.07962(13) 0.0562(6) Uani d . 1 . C
C2 0.4734(2) 0.9862(2) -0.11599(13) 0.0625(7) Uani d . 1 . C
H2 0.5402(2) 1.0250(2) -0.13453(13) 0.075 Uiso calc R 1 . H
C3 0.4705(2) 0.8781(2) -0.12451(13) 0.0573(6) Uani d . 1 . C
H3 0.5361(2) 0.8437(2) -0.14909(13) 0.069 Uiso calc R 1 . H
C4 0.3710(2) 0.8197(2) -0.09683(12) 0.0461(5) Uani d . 1 . C
C5 0.2734(2) 0.8723(2) -0.06100(12) 0.0529(6) Uani d . 1 . C
H5 0.2059(2) 0.8340(2) -0.04289(12) 0.063 Uiso calc R 1 . H
C6 0.2751(2) 0.9806(2) -0.05186(13) 0.0597(6) Uani d . 1 . C
H6 0.2098(2) 1.0155(2) -0.02750(13) 0.072 Uiso calc R 1 . H
C7 0.4738(2) 0.6449(2) -0.08879(13) 0.0541(6) Uani d . 1 . C
H7A 0.5436(2) 0.6813(2) -0.06188(13) 0.065 Uiso calc R 1 . H
C8 0.5073(2) 0.5604(2) -0.14985(15) 0.0652(7) Uani d . 1 . C
H8A 0.4974(2) 0.5889(2) -0.20457(15) 0.078 Uiso calc R 1 . H
H8B 0.5939(2) 0.5418(2) -0.14163(15) 0.078 Uiso calc R 1 . H
C9 0.4299(2) 0.4621(2) -0.1433(2) 0.0802(8) Uani d . 1 . C
H9A 0.4369(2) 0.4220(2) -0.1934(2) 0.096 Uiso calc R 1 . H
H9B 0.4635(2) 0.4191(2) -0.0991(2) 0.096 Uiso calc R 1 . H
C10 0.2984(2) 0.4817(2) -0.1287(2) 0.0801(8) Uani d . 1 . C
H10A 0.2554(2) 0.4146(2) -0.1264(2) 0.096 Uiso calc R 1 . H
H10B 0.2633(2) 0.5212(2) -0.1744(2) 0.096 Uiso calc R 1 . H
C11 0.2762(2) 0.5422(2) -0.05051(13) 0.0589(6) Uani d . 1 . C
H11A 0.1905(2) 0.5651(2) -0.05012(13) 0.071 Uiso calc R 1 . H
H11B 0.2898(2) 0.4954(2) -0.00431(13) 0.071 Uiso calc R 1 . H
C12 0.3590(2) 0.6368(2) -0.04077(13) 0.0516(6) Uani d . 1 . C
H12A 0.3626(2) 0.6686(2) 0.01376(13) 0.062 Uiso calc R 1 . H
N1A 0.1384(2) 0.8942(2) 0.12864(13) 0.0654(6) Uani d . 1 . N
N2A 0.13620(15) 0.45321(13) 0.16219(10) 0.0471(4) Uani d . 1 . N
O1A 0.2219(2) 0.94442(14) 0.16219(12) 0.0928(6) Uani d . 1 . O
O2A 0.0556(2) 0.93510(14) 0.08693(12) 0.0861(6) Uani d . 1 . O
C1A 0.1375(2) 0.7789(2) 0.13876(13) 0.0525(6) Uani d . 1 . C
C2A 0.2266(2) 0.7322(2) 0.18784(14) 0.0582(6) Uani d . 1 . C
H2A 0.2870(2) 0.7728(2) 0.21431(14) 0.070 Uiso calc R 1 . H
C3A 0.2250(2) 0.6241(2) 0.19714(13) 0.0541(6) Uani d . 1 . C
H3A 0.2848(2) 0.5914(2) 0.23009(13) 0.065 Uiso calc R 1 . H
C4A 0.1342(2) 0.5634(2) 0.15750(12) 0.0449(5) Uani d . 1 . C
C5A 0.0464(2) 0.6140(2) 0.10784(12) 0.0509(6) Uani d . 1 . C
H5A -0.0134(2) 0.5740(2) 0.08028(12) 0.061 Uiso calc R 1 . H
C6A 0.0462(2) 0.7217(2) 0.09865(13) 0.0543(6) Uani d . 1 . C
H6A -0.0138(2) 0.7551(2) 0.06629(13) 0.065 Uiso calc R 1 . H
C7A 0.1373(2) 0.3989(2) 0.24111(13) 0.0543(6) Uani d . 1 . C
H7B 0.1332(2) 0.4443(2) 0.28944(13) 0.065 Uiso calc R 1 . H
C8A 0.2165(2) 0.3025(2) 0.2499(2) 0.0708(7) Uani d . 1 . C
H8C 0.2004(2) 0.2693(2) 0.3019(2) 0.085 Uiso calc R 1 . H
H8D 0.3029(2) 0.3234(2) 0.2502(2) 0.085 Uiso calc R 1 . H
C9A 0.1941(3) 0.2239(2) 0.1828(2) 0.0944(9) Uani d D 1 . C
H9C 0.2289(3) 0.2504(2) 0.1327(2) 0.113 Uiso calc R 1 1 H
H9D 0.2358(3) 0.1584(2) 0.1967(2) 0.113 Uiso calc R 1 1 H
C10A 0.0616(4) 0.2034(4) 0.1693(3) 0.0643(12) Uani d P 0.75 1 C
H10C 0.0269(4) 0.1787(4) 0.2200(3) 0.077 Uiso calc PR 0.75 1 H
H10D 0.0519(4) 0.1473(4) 0.1294(3) 0.077 Uiso calc PR 0.75 1 H
C10B 0.0906(15) 0.2165(15) 0.1270(7) 0.096(6) Uani d PD 0.25 2 C
H10E 0.0545(15) 0.1467(15) 0.1319(7) 0.115 Uiso calc PR 0.25 2 H
H10F 0.1204(15) 0.2234(15) 0.0719(7) 0.115 Uiso calc PR 0.25 2 H
C11A -0.0115(2) 0.2988(2) 0.13970(14) 0.0637(7) Uani d . 1 . C
H11C 0.0036(2) 0.3103(2) 0.08223(14) 0.076 Uiso calc R 1 1 H
H11D -0.0993(2) 0.2854(2) 0.14559(14) 0.076 Uiso calc R 1 1 H
C12A 0.0242(2) 0.3967(2) 0.18719(12) 0.0515(6) Uani d . 1 . C
H12B -0.0447(2) 0.4411(2) 0.20449(12) 0.062 Uiso calc R 1 . H
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O1 N1 O2 123.6(2) ?
O1 N1 C1 117.8(3) ?
O2 N1 C1 118.6(3) ?
C4 N2 C7 119.8(2) yes
C4 N2 C12 121.1(2) yes
C7 N2 C12 60.91(13) yes
C2 C1 C6 121.9(2) ?
C2 C1 N1 119.0(2) ?
C6 C1 N1 119.1(2) ?
C1 C2 C3 118.9(2) ?
C2 C3 C4 120.8(2) ?
C5 C4 C3 118.8(2) ?
C5 C4 N2 120.7(2) ?
C3 C4 N2 120.4(2) ?
C6 C5 C4 121.0(2) ?
C1 C6 C5 118.6(2) ?
N2 C7 C12 59.64(13) ?
N2 C7 C8 116.6(2) ?
C12 C7 C8 121.0(2) ?
C9 C8 C7 113.4(2) ?
C10 C9 C8 114.4(2) ?
C9 C10 C11 113.3(2) ?
C12 C11 C10 112.8(2) ?
N2 C12 C7 59.44(13) ?
N2 C12 C11 117.9(2) ?
C7 C12 C11 120.0(2) ?
O1A N1A O2A 123.4(2) ?
O1A N1A C1A 118.2(2) ?
O2A N1A C1A 118.4(2) ?
C4A N2A C7A 121.2(2) yes
C4A N2A C12A 119.3(2) yes
C7A N2A C12A 61.05(12) yes
C2A C1A C6A 122.4(2) ?
C2A C1A N1A 119.2(2) ?
C6A C1A N1A 118.4(2) ?
C1A C2A C3A 118.8(2) ?
C2A C3A C4A 120.5(2) ?
C5A C4A C3A 118.7(2) ?
C5A C4A N2A 120.1(2) ?
C3A C4A N2A 121.0(2) ?
C6A C5A C4A 121.4(2) ?
C5A C6A C1A 118.1(2) ?
N2A C7A C12A 59.74(13) ?
N2A C7A C8A 117.5(2) ?
C12A C7A C8A 120.0(2) ?
C7A C8A C9A 113.0(2) ?
C10B C9A C8A 128.6(7) ?
C10A C9A C8A 111.7(3) ?
C9A C10A C11A 113.9(3) ?
C9A C10B C11A 114.9(10) ?
C12A C11A C10A 111.4(2) ?
C12A C11A C10B 116.9(6) ?
N2A C12A C7A 59.21(12) ?
N2A C12A C11A 117.3(2) ?
C7A C12A C11A 121.1(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 O1 1.219(3) ?
N1 O2 1.221(3) ?
N1 C1 1.464(3) ?
N2 C4 1.400(3) ?
N2 C7 1.465(2) ?
N2 C12 1.468(3) ?
C1 C2 1.375(3) ?
C1 C6 1.379(3) ?
C2 C3 1.378(3) ?
C3 C4 1.389(3) ?
C4 C5 1.389(3) ?
C5 C6 1.381(3) ?
C7 C12 1.487(3) ?
C7 C8 1.515(3) ?
C8 C9 1.505(3) ?
C9 C10 1.467(3) yes
C10 C11 1.517(3) ?
C11 C12 1.502(3) ?
N1A O1A 1.223(2) ?
N1A O2A 1.227(2) ?
N1A C1A 1.472(3) ?
N2A C4A 1.399(3) ?
N2A C7A 1.464(3) ?
N2A C12A 1.472(2) ?
C1A C2A 1.374(3) ?
C1A C6A 1.378(3) ?
C2A C3A 1.379(3) ?
C3A C4A 1.394(3) ?
C4A C5A 1.391(3) ?
C5A C6A 1.373(3) ?
C7A C12A 1.492(3) ?
C7A C8A 1.496(3) ?
C8A C9A 1.499(3) ?
C9A C10B 1.430(13) yes
C9A C10A 1.466(5) yes
C10A C11A 1.518(6) ?
C10B C11A 1.54(2) ?
C11A C12A 1.509(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_publ_flag
O1 N1 C1 C2 0.5(3) ?
O2 N1 C1 C2 -178.8(2) ?
O1 N1 C1 C6 179.5(2) ?
O2 N1 C1 C6 0.1(3) ?
C6 C1 C2 C3 -0.3(3) ?
N1 C1 C2 C3 178.6(2) ?
C1 C2 C3 C4 -0.1(3) ?
C2 C3 C4 C5 0.6(3) ?
C2 C3 C4 N2 176.6(2) ?
C7 N2 C4 C5 -134.9(2) ?
C12 N2 C4 C5 -62.9(3) ?
C7 N2 C4 C3 49.2(3) ?
C12 N2 C4 C3 121.2(2) ?
C3 C4 C5 C6 -0.8(3) ?
N2 C4 C5 C6 -176.7(2) ?
C2 C1 C6 C5 0.1(3) ?
N1 C1 C6 C5 -178.8(2) ?
C4 C5 C6 C1 0.4(3) ?
C4 N2 C7 C12 111.2(2) ?
C12 N2 C7 C12 0.0 ?
C4 N2 C7 C8 -136.8(2) ?
C12 N2 C7 C8 112.0(2) ?
N2 C7 C8 C9 -80.8(3) ?
C12 C7 C8 C9 -11.8(3) yes
C7 C8 C9 C10 40.3(3) yes
C8 C9 C10 C11 -59.7(3) yes
C9 C10 C11 C12 47.0(3) yes
C4 N2 C12 C7 -109.2(2) ?
C7 N2 C12 C7 0.0 ?
C4 N2 C12 C11 140.6(2) ?
C7 N2 C12 C11 -110.2(2) ?
N2 C7 C12 N2 0.0 ?
C8 C7 C12 N2 -104.7(2) ?
N2 C7 C12 C11 106.6(2) ?
C8 C7 C12 C11 1.9(3) yes
C10 C11 C12 N2 50.3(3) ?
C10 C11 C12 C7 -18.7(3) yes
O1A N1A C1A C2A 2.6(3) ?
O2A N1A C1A C2A -177.5(2) ?
O1A N1A C1A C6A -177.7(2) ?
O2A N1A C1A C6A 2.2(3) ?
C6A C1A C2A C3A 0.2(3) ?
N1A C1A C2A C3A 179.9(2) ?
C1A C2A C3A C4A -0.1(3) ?
C2A C3A C4A C5A 0.7(3) ?
C2A C3A C4A N2A 175.8(2) ?
C7A N2A C4A C5A -128.9(2) ?
C12A N2A C4A C5A -56.9(3) ?
C7A N2A C4A C3A 56.0(3) ?
C12A N2A C4A C3A 128.0(2) ?
C3A C4A C5A C6A -1.3(3) ?
N2A C4A C5A C6A -176.5(2) ?
C4A C5A C6A C1A 1.4(3) ?
C2A C1A C6A C5A -0.8(3) ?
N1A C1A C6A C5A 179.5(2) ?
C4A N2A C7A C12A 108.6(2) ?
C12A N2A C7A C12A 0.0 ?
C4A N2A C7A C8A -141.0(2) ?
C12A N2A C7A C8A 110.4(2) ?
N2A C7A C8A C9A -51.1(3) ?
C12A C7A C8A C9A 18.0(3) yes
C7A C8A C9A C10B -17.5(10) ?
C7A C8A C9A C10A -48.5(4) yes
C10B C9A C10A C11A -65.4(16) ?
C8A C9A C10A C11A 64.1(4) yes
C10A C9A C10B C11A 65.0(13) ?
C8A C9A C10B C11A -1.6(17) ?
C9A C10A C11A C12A -44.3(4) ?
C9A C10A C11A C10B 62.7(13) ?
C9A C10B C11A C12A 19.8(14) yes
C9A C10B C11A C10A -66.7(10) ?
C4A N2A C12A C7A -111.6(2) ?
C7A N2A C12A C7A 0.0 ?
C4A N2A C12A C11A 136.7(2) ?
C7A N2A C12A C11A -111.7(2) ?
N2A C7A C12A N2A 0.0 ?
C8A C7A C12A N2A -106.3(2) ?
N2A C7A C12A C11A 105.3(2) ?
C8A C7A C12A C11A -1.0(3) yes
C10A C11A C12A N2A 82.0(3) ?
C10B C11A C12A N2A 49.9(7) ?
C10A C11A C12A C7A 13.2(3) yes
C10B C11A C12A C7A -19.0(7) ?