#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/89/2018991.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_2018991
loop_
_publ_author_name
'Mitchell, Lauren A.'
'Stanley, Julie M.'
'Espinosa De Hoyos, Liliana'
'Holliday, Bradley J.'
_publ_section_title
;
 A comparison of
 3,4,6a,7,10,10a-hexahydro-7,10-epoxypyrimido[2,1-a]isoindol-6(2H)-one
 and
 2-(2-aminoethyl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione:
 structural and reactivity differences of two homologous tricyclic imides
;
_journal_coeditor_code           SF3191
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              638
_journal_page_last               641
_journal_paper_doi               10.1107/S0108270113010706
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C10 H12 N2 O3'
_chemical_formula_moiety         'C10 H12 N2 O3'
_chemical_formula_sum            'C10 H12 N2 O3'
_chemical_formula_weight         208.22
_chemical_name_systematic
2-(2-Aminoethyl)-3a,4,7,7a-tetrahydro-1H-4,7-epoxyisoindole-1,3(2H)-dione
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.419(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.840(2)
_cell_length_b                   6.8747(6)
_cell_length_c                   16.2125(17)
_cell_measurement_reflns_used    4078
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4546
_cell_measurement_theta_min      2.5729
_cell_volume                     1941.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2008)'
_computing_data_collection       'CrystalClear (Rigaku, 2008)'
_computing_data_reduction        'CrystalClear (Rigaku, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SIR97 (Altomare et al., 1999) within WinGX (Farrugia,
2012)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19826
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.4820
_exptl_crystal_size_mid          0.2490
_exptl_crystal_size_min          0.0650
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0560P)²+0.7213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                3478
_reflns_number_total             4439
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sf3191.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018991
_cod_database_fobs_code          2018991
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
C C1A 0.11191(8) 0.5549(2) 0.21220(9) 0.0245(3) Uani d . 1 1
C C8B 0.30204(9) 0.7661(2) 0.03009(9) 0.0236(3) Uani d . 1 1
C C2A 0.05896(8) 0.3813(2) 0.19748(9) 0.0240(3) Uani d . 1 1
H H2A 0.0264 0.3709 0.2389 0.029 Uiso calc R 1 1
C C7B 0.38202(9) 0.8530(2) 0.04465(9) 0.0240(3) Uani d . 1 1
H H7B 0.3878 0.9480 0.0014 0.029 Uiso calc R 1 1
C C3A 0.01235(8) 0.3770(2) 0.10399(9) 0.0270(3) Uani d . 1 1
H H3A -0.0135 0.4988 0.0833 0.032 Uiso calc R 1 1
C C6B 0.40781(9) 0.9334(2) 0.13638(9) 0.0292(3) Uani d . 1 1
H H6B 0.3716 1.0224 0.1546 0.035 Uiso calc R 1 1
C C4A -0.03908(9) 0.1990(3) 0.09612(10) 0.0312(4) Uani d . 1 1
H H4A -0.0920 0.1969 0.0913 0.037 Uiso calc R 1 1
C C5B 0.48865(10) 1.0111(3) 0.14447(10) 0.0375(4) Uani d . 1 1
H H5B 0.5037 1.1408 0.1464 0.045 Uiso calc R 1 1
C C5A 0.00715(9) 0.0472(2) 0.09755(9) 0.0303(4) Uani d . 1 1
H H5A -0.0067 -0.0834 0.0943 0.036 Uiso calc R 1 1
C C4B 0.53341(10) 0.8565(3) 0.14828(11) 0.0368(4) Uani d . 1 1
H H4B 0.5864 0.8554 0.1538 0.044 Uiso calc R 1 1
C C6A 0.08715(9) 0.1305(2) 0.10547(9) 0.0257(3) Uani d . 1 1
H H6A 0.1239 0.0454 0.0859 0.031 Uiso calc R 1 1
C C3B 0.48096(9) 0.6824(2) 0.14183(10) 0.0285(3) Uani d . 1 1
H H3B 0.5057 0.5604 0.1640 0.034 Uiso calc R 1 1
C C7A 0.11273(8) 0.2044(2) 0.19850(9) 0.0235(3) Uani d . 1 1
H H7A 0.1067 0.1060 0.2403 0.028 Uiso calc R 1 1
C C2B 0.43554(8) 0.6755(2) 0.04771(9) 0.0250(3) Uani d . 1 1
H H2B 0.4690 0.6848 0.0072 0.030 Uiso calc R 1 1
C C8A 0.19280(8) 0.2911(2) 0.21489(8) 0.0232(3) Uani d . 1 1
C C1B 0.38243(9) 0.5025(2) 0.03199(9) 0.0252(3) Uani d . 1 1
C C9A 0.25164(8) 0.6263(2) 0.22864(9) 0.0259(3) Uani d . 1 1
H H9A 0.2357 0.7442 0.1969 0.031 Uiso calc R 1 1
H H9B 0.2925 0.5673 0.2063 0.031 Uiso calc R 1 1
C C9B 0.24321(9) 0.4292(2) 0.01472(9) 0.0262(3) Uani d . 1 1
H H9C 0.2002 0.4915 0.0319 0.031 Uiso calc R 1 1
H H9D 0.2579 0.3165 0.0506 0.031 Uiso calc R 1 1
C C10A 0.28184(9) 0.6778(2) 0.32148(9) 0.0265(3) Uani d . 1 1
H H10A 0.2393 0.7229 0.3450 0.032 Uiso calc R 1 1
H H10B 0.3022 0.5611 0.3518 0.032 Uiso calc R 1 1
C C10B 0.21842(9) 0.3630(2) -0.07725(10) 0.0305(4) Uani d . 1 1
H H10C 0.1980 0.4741 -0.1117 0.037 Uiso calc R 1 1
H H10D 0.2633 0.3175 -0.0963 0.037 Uiso calc R 1 1
N N1A 0.18672(7) 0.49184(18) 0.21772(7) 0.0237(3) Uani d . 1 1
N N1B 0.30777(7) 0.56515(18) 0.02627(7) 0.0232(3) Uani d . 1 1
N N2A 0.34167(8) 0.8271(2) 0.33524(9) 0.0313(3) Uani d . 1 1
N N2B 0.16070(9) 0.2086(2) -0.09061(9) 0.0316(3) Uani d . 1 1
O O1A 0.09422(7) 0.72480(16) 0.21678(8) 0.0350(3) Uani d . 1 1
O O3B 0.24162(6) 0.85307(17) 0.02391(7) 0.0328(3) Uani d . 1 1
O O2A 0.07133(6) 0.31402(16) 0.06088(6) 0.0266(2) Uani d . 1 1
O O2B 0.42195(6) 0.75223(16) 0.18321(6) 0.0280(3) Uani d . 1 1
O O3A 0.25344(6) 0.20386(17) 0.22252(7) 0.0330(3) Uani d . 1 1
O O1B 0.40037(7) 0.33208(16) 0.02779(8) 0.0360(3) Uani d . 1 1
H H11A 0.3196(12) 0.944(3) 0.3100(13) 0.055(6) Uiso d . 1 1
H H11B 0.3779(12) 0.794(3) 0.3075(12) 0.042(5) Uiso d . 1 1
H H11C 0.1829(12) 0.101(3) -0.0609(13) 0.046(6) Uiso d . 1 1
H H11D 0.1210(14) 0.253(3) -0.0666(14) 0.058(7) Uiso d . 1 1
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
C1A C2A C7A 104.74(12) y
C8A C7A C2A 104.56(11) y
O3A C8A C7A 127.27(14) y
O3A C8A N1A 124.08(14) y
N1A C8A C7A 108.63(12) y
C8A N1A C1A 112.94(12) y
N1A C1A C2A 108.91(12) y
O1A C1A N1A 123.67(14) ?
O1A C1A C2A 127.40(14) ?
O3B C8B N1B 123.88(14) ?
O3B C8B C7B 127.28(14) ?
N1B C8B C7B 108.83(12) ?
C1A C2A C3A 110.64(12) ?
C7A C2A C3A 101.22(11) ?
C1A C2A H2A 113.1 ?
C7A C2A H2A 113.1 ?
C3A C2A H2A 113.1 ?
C8B C7B C2B 104.39(12) ?
C8B C7B C6B 111.23(12) ?
C2B C7B C6B 101.29(11) ?
C8B C7B H7B 113.0 ?
C2B C7B H7B 113.0 ?
C6B C7B H7B 113.0 ?
O2A C3A C4A 101.96(12) ?
O2A C3A C2A 100.56(11) ?
C4A C3A C2A 106.40(12) ?
O2A C3A H3A 115.4 ?
C4A C3A H3A 115.4 ?
C2A C3A H3A 115.4 ?
O2B C6B C5B 101.63(12) ?
O2B C6B C7B 100.20(11) ?
C5B C6B C7B 106.68(13) ?
O2B C6B H6B 115.5 ?
C5B C6B H6B 115.5 ?
C7B C6B H6B 115.5 ?
C5A C4A C3A 105.67(14) ?
C5A C4A H4A 127.2 ?
C3A C4A H4A 127.2 ?
C4B C5B C6B 105.93(15) ?
C4B C5B H5B 127.0 ?
C6B C5B H5B 127.0 ?
C4A C5A C6A 105.94(14) ?
C4A C5A H5A 127.0 ?
C6A C5A H5A 127.0 ?
C5B C4B C3B 105.95(14) ?
C5B C4B H4B 127.0 ?
C3B C4B H4B 127.0 ?
O2A C6A C5A 101.96(12) ?
O2A C6A C7A 100.54(11) ?
C5A C6A C7A 106.15(12) ?
O2A C6A H6A 115.4 ?
C5A C6A H6A 115.4 ?
C7A C6A H6A 115.4 ?
O2B C3B C4B 101.94(13) ?
O2B C3B C2B 100.73(11) ?
C4B C3B C2B 105.93(13) ?
O2B C3B H3B 115.4 ?
C4B C3B H3B 115.4 ?
C2B C3B H3B 115.4 ?
C8A C7A C6A 111.40(12) ?
C2A C7A C6A 101.17(11) ?
C8A C7A H7A 112.9 ?
C2A C7A H7A 112.9 ?
C6A C7A H7A 112.9 ?
C1B C2B C7B 104.84(12) ?
C1B C2B C3B 111.28(12) ?
C7B C2B C3B 101.20(11) ?
C1B C2B H2B 112.9 ?
C7B C2B H2B 112.9 ?
C3B C2B H2B 112.9 ?
O1B C1B N1B 123.73(14) ?
O1B C1B C2B 127.16(14) ?
N1B C1B C2B 109.06(12) ?
N1A C9A C10A 111.62(12) ?
N1A C9A H9A 109.3 ?
C10A C9A H9A 109.3 ?
N1A C9A H9B 109.3 ?
C10A C9A H9B 109.3 ?
H9A C9A H9B 108.0 ?
N1B C9B C10B 111.67(12) ?
N1B C9B H9C 109.3 ?
C10B C9B H9C 109.3 ?
N1B C9B H9D 109.3 ?
C10B C9B H9D 109.3 ?
H9C C9B H9D 107.9 ?
N2A C10A C9A 113.85(12) ?
N2A C10A H10A 108.8 ?
C9A C10A H10A 108.8 ?
N2A C10A H10B 108.8 ?
C9A C10A H10B 108.8 ?
H10A C10A H10B 107.7 ?
N2B C10B C9B 114.02(12) ?
N2B C10B H10C 108.7 ?
C9B C10B H10C 108.7 ?
N2B C10B H10D 108.7 ?
C9B C10B H10D 108.7 ?
H10C C10B H10D 107.6 ?
C8A N1A C1A 112.94(12) ?
C8A N1A C9A 124.59(13) ?
C1A N1A C9A 122.43(13) ?
C1B N1B C8B 112.70(12) ?
C1B N1B C9B 121.96(13) ?
C8B N1B C9B 125.31(12) ?
C10A N2A H11A 107.9(13) ?
C10A N2A H11B 109.0(13) ?
H11A N2A H11B 106.3(18) ?
C10B N2B H11C 107.2(13) ?
C10B N2B H11D 105.9(14) ?
H11C N2B H11D 109.0(18) ?
C3A O2A C6A 95.91(10) ?
C3B O2B C6B 95.97(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A 1.509(2) y
C2A C7A 1.547(2) y
C7A C8A 1.518(2) y
C8A N1A 1.3858(19) y
C8A O3A 1.2197(18) y
C1A N1A 1.3877(19) y
C1A O1A 1.2166(19) ?
C8B O3B 1.2177(18) ?
C8B N1B 1.3878(19) ?
C8B C7B 1.518(2) ?
C2A C3A 1.565(2) ?
C2A H2A 0.9800 ?
C7B C2B 1.543(2) ?
C7B C6B 1.560(2) ?
C7B H7B 0.9800 ?
C3A O2A 1.4490(18) ?
C3A C4A 1.518(2) ?
C3A H3A 0.9800 ?
C6B O2B 1.4520(19) ?
C6B C5B 1.517(2) ?
C6B H6B 0.9800 ?
C4A C5A 1.327(2) ?
C4A H4A 0.9300 ?
C5B C4B 1.323(3) ?
C5B H5B 0.9300 ?
C5A C6A 1.517(2) ?
C5A H5A 0.9300 ?
C4B C3B 1.509(2) ?
C4B H4B 0.9300 ?
C6A O2A 1.4515(17) ?
C6A C7A 1.5639(19) ?
C6A H6A 0.9800 ?
C3B O2B 1.4465(18) ?
C3B C2B 1.567(2) ?
C3B H3B 0.9800 ?
C7A H7A 0.9800 ?
C2B C1B 1.508(2) ?
C2B H2B 0.9800 ?
C1B O1B 1.2203(19) ?
C1B N1B 1.3838(19) ?
C9A N1A 1.4624(18) ?
C9A C10A 1.527(2) ?
C9A H9A 0.9700 ?
C9A H9B 0.9700 ?
C9B N1B 1.4637(18) ?
C9B C10B 1.530(2) ?
C9B H9C 0.9700 ?
C9B H9D 0.9700 ?
C10A N2A 1.463(2) ?
C10A H10A 0.9700 ?
C10A H10B 0.9700 ?
C10B N2B 1.462(2) ?
C10B H10C 0.9700 ?
C10B H10D 0.9700 ?
N2A H11A 0.95(2) ?
N2A H11B 0.89(2) ?
N2B H11C 0.93(2) ?
N2B H11D 0.93(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2A H11A O3A 1_565 0.95(2) 2.42(2) 3.3599(18) 169.1(18) yes
N2A H11B O2B . 0.89(2) 2.33(2) 3.1480(18) 151.8(17) yes
N2B H11C O3B 1_545 0.92(2) 2.30(2) 3.2175(19) 174.4(18) yes
N2B H11D O2A . 0.93(2) 2.45(2) 3.2838(19) 148.7(19) yes
C2B H2B O1B 3_665 0.98 2.52 3.408(2) 151.1 yes
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
O1A C1A C2A C7A -179.51(15)
N1A C1A C2A C7A 2.19(15)
O1A C1A C2A C3A 72.18(19)
N1A C1A C2A C3A -106.12(13)
O3B C8B C7B C2B 179.53(14)
N1B C8B C7B C2B 0.71(15)
O3B C8B C7B C6B 71.08(19)
N1B C8B C7B C6B -107.74(14)
C1A C2A C3A O2A 74.43(14)
C7A C2A C3A O2A -36.17(13)
C1A C2A C3A C4A -179.63(12)
C7A C2A C3A C4A 69.77(14)
C8B C7B C6B O2B 72.99(14)
C2B C7B C6B O2B -37.46(14)
C8B C7B C6B C5B 178.53(13)
C2B C7B C6B C5B 68.07(14)
O2A C3A C4A C5A 32.38(15)
C2A C3A C4A C5A -72.54(15)
O2B C6B C5B C4B 31.39(16)
C7B C6B C5B C4B -73.11(16)
C3A C4A C5A C6A -0.51(16)
C6B C5B C4B C3B 0.50(18)
C4A C5A C6A O2A -31.43(15)
C4A C5A C6A C7A 73.40(15)
C5B C4B C3B O2B -32.42(16)
C5B C4B C3B C2B 72.55(16)
C1A C2A C7A C8A 0.67(14)
C3A C2A C7A C8A 115.74(12)
C1A C2A C7A C6A -115.15(12)
C3A C2A C7A C6A -0.08(13)
O2A C6A C7A C8A -74.40(14)
C5A C6A C7A C8A 179.74(12)
O2A C6A C7A C2A 36.24(13)
C5A C6A C7A C2A -69.62(14)
C8B C7B C2B C1B 1.77(14)
C6B C7B C2B C1B 117.39(12)
C8B C7B C2B C3B -114.03(12)
C6B C7B C2B C3B 1.59(14)
O2B C3B C2B C1B -76.04(14)
C4B C3B C2B C1B 178.11(13)
O2B C3B C2B C7B 34.90(14)
C4B C3B C2B C7B -70.95(14)
C2A C7A C8A O3A 178.38(14)
C6A C7A C8A O3A -73.16(18)
C2A C7A C8A N1A -3.32(15)
C6A C7A C8A N1A 105.14(13)
C7B C2B C1B O1B 178.86(15)
C3B C2B C1B O1B -72.5(2)
C7B C2B C1B N1B -3.73(15)
C3B C2B C1B N1B 104.86(14)
N1A C9A C10A N2A -174.08(13)
N1B C9B C10B N2B 172.66(14)
O3A C8A N1A C1A -176.58(13)
C7A C8A N1A C1A 5.05(16)
O3A C8A N1A C9A 1.2(2)
C7A C8A N1A C9A -177.21(12)
O1A C1A N1A C8A 177.01(14)
C2A C1A N1A C8A -4.61(16)
O1A C1A N1A C9A -0.8(2)
C2A C1A N1A C9A 177.59(12)
C10A C9A N1A C8A -93.08(16)
C10A C9A N1A C1A 84.46(16)
O1B C1B N1B C8B -178.00(14)
C2B C1B N1B C8B 4.48(16)
O1B C1B N1B C9B 0.1(2)
C2B C1B N1B C9B -177.36(12)
O3B C8B N1B C1B 177.87(13)
C7B C8B N1B C1B -3.27(16)
O3B C8B N1B C9B -0.2(2)
C7B C8B N1B C9B 178.66(12)
C10B C9B N1B C1B -79.01(17)
C10B C9B N1B C8B 98.90(17)
C4A C3A O2A C6A -49.59(12)
C2A C3A O2A C6A 59.87(12)
C5A C6A O2A C3A 49.24(12)
C7A C6A O2A C3A -59.95(12)
C4B C3B O2B C6B 49.64(13)
C2B C3B O2B C6B -59.36(12)
C5B C6B O2B C3B -49.14(13)
C7B C6B O2B C3B 60.42(12)
