#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/19/4021949.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_4021949
loop_
_publ_author_name
'Paolo Pengo'
'G. Dan Pantoş'
'Sijbren Otto'
'Jeremy K. M. Sanders'
_publ_section_title
;
 Efficient and Mild Microwave-Assisted Stepwise Functionalization
 of Naphthalenediimide with -Amino Acids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7063
_journal_page_last               7066
_journal_paper_doi               10.1021/jo061195h
_journal_volume                  71
_journal_year                    2006
_chemical_absolute_configuration
;
 2465 Friedel pairs were averaged for the refinement
;
_chemical_formula_moiety         'C34 H26 N2 O8, C2 H3 N'
_chemical_formula_sum            'C36 H29 N3 O8'
_chemical_formula_weight         631.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                82.999(1)
_cell_angle_beta                 81.897(1)
_cell_angle_gamma                68.672(1)
_cell_formula_units_Z            1
_cell_length_a                   8.0870(1)
_cell_length_b                   8.2484(1)
_cell_length_c                   12.1896(3)
_cell_measurement_reflns_used    8751
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.00
_cell_volume                     747.65(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11161
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         3.73
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         4330
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0663P)²+0.0629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4227
_reflns_number_total             4330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061195hsi20060609_104847.cif
_cod_database_code               4021949
loop_
_symmetry_equiv_pos_as_xyz
'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
N1 N 0.11806(17) 0.98016(16) 0.10967(10) 0.0148(2) Uani 1 1 d .
N2 N -0.58581(16) 1.57619(16) 0.42884(11) 0.0149(2) Uani 1 1 d .
O1 O -0.04833(16) 0.80907(15) 0.11362(10) 0.0216(2) Uani 1 1 d .
O2 O 0.28978(16) 1.14537(18) 0.11171(11) 0.0256(3) Uani 1 1 d .
O3 O -0.75630(15) 1.41096(16) 0.42614(11) 0.0222(2) Uani 1 1 d .
O4 O -0.41955(17) 1.74795(16) 0.42687(11) 0.0234(2) Uani 1 1 d .
O1' O 0.07809(17) 0.96158(16) -0.10476(10) 0.0246(2) Uani 1 1 d .
O2' O 0.24187(18) 0.67580(17) -0.09467(11) 0.0273(3) Uani 1 1 d .
O1" O -0.67584(16) 1.48645(16) 0.64718(10) 0.0220(2) Uani 1 1 d .
O2" O -0.96528(16) 1.62916(16) 0.62053(11) 0.0233(2) Uani 1 1 d .
C1 C -0.3437(2) 1.03980(19) 0.23768(12) 0.0168(3) Uani 1 1 d .
H1 H -0.3572 0.9384 0.2167 0.020 Uiso 1 1 calc R
C2 C -0.18521(19) 1.06911(18) 0.20732(12) 0.0141(3) Uani 1 1 d .
C3 C -0.16309(19) 1.21931(19) 0.23730(12) 0.0133(2) Uani 1 1 d .
C4 C -0.00191(19) 1.25159(19) 0.20574(12) 0.0145(3) Uani 1 1 d .
C5 C 0.0159(2) 1.3995(2) 0.23609(13) 0.0177(3) Uani 1 1 d .
H5 H 0.1241 1.4209 0.2144 0.021 Uiso 1 1 calc R
C6 C -0.03793(19) 0.94197(19) 0.14082(12) 0.0153(3) Uani 1 1 d .
C7 C 0.1471(2) 1.12636(19) 0.13912(12) 0.0160(3) Uani 1 1 d .
C8 C -0.48521(19) 1.16046(19) 0.29976(12) 0.0167(3) Uani 1 1 d .
H8 H -0.5943 1.1405 0.3206 0.020 Uiso 1 1 calc R
C9 C -0.46567(19) 1.30785(18) 0.33046(12) 0.0146(3) Uani 1 1 d .
C10 C -0.30508(19) 1.34027(18) 0.29991(11) 0.0131(2) Uani 1 1 d .
C11 C -0.28322(19) 1.49006(18) 0.33079(12) 0.0142(3) Uani 1 1 d .
C12 C -0.1250(2) 1.5191(2) 0.29892(13) 0.0171(3) Uani 1 1 d .
H12 H -0.1113 1.6205 0.3196 0.020 Uiso 1 1 calc R
C13 C -0.61401(19) 1.43127(19) 0.39748(12) 0.0154(3) Uani 1 1 d .
C14 C -0.43002(19) 1.61549(19) 0.39854(12) 0.0150(3) Uani 1 1 d .
C1' C 0.1923(2) 0.8167(2) -0.05835(13) 0.0178(3) Uani 1 1 d .
C2' C 0.26307(19) 0.85540(19) 0.04151(12) 0.0160(3) Uani 1 1 d .
H2' H 0.3511 0.9134 0.0117 0.019 Uiso 1 1 calc R
C3' C 0.3629(2) 0.6887(2) 0.11125(13) 0.0203(3) Uani 1 1 d .
H3'A H 0.3885 0.7222 0.1805 0.024 Uiso 1 1 calc R
H3'B H 0.2840 0.6196 0.1324 0.024 Uiso 1 1 calc R
C4' C 0.5365(2) 0.5749(2) 0.05188(12) 0.0178(3) Uani 1 1 d .
C5' C 0.6833(2) 0.6292(2) 0.03259(13) 0.0200(3) Uani 1 1 d .
H5' H 0.6736 0.7381 0.0564 0.024 Uiso 1 1 calc R
C6' C 0.8445(2) 0.5248(2) -0.02136(14) 0.0226(3) Uani 1 1 d .
H6' H 0.9438 0.5629 -0.0342 0.027 Uiso 1 1 calc R
C7' C 0.8596(2) 0.3655(2) -0.05625(14) 0.0239(3) Uani 1 1 d .
H7' H 0.9688 0.2947 -0.0933 0.029 Uiso 1 1 calc R
C8' C 0.7136(2) 0.3097(2) -0.03667(14) 0.0231(3) Uani 1 1 d .
H8' H 0.7237 0.2007 -0.0603 0.028 Uiso 1 1 calc R
C9' C 0.5528(2) 0.4140(2) 0.01761(14) 0.0213(3) Uani 1 1 d .
H9' H 0.4541 0.3752 0.0312 0.026 Uiso 1 1 calc R
C10' C 0.0097(3) 0.9364(3) -0.20209(17) 0.0363(4) Uani 1 1 d .
H10A H -0.0805 1.0463 -0.2271 0.054 Uiso 1 1 calc R
H10B H -0.0445 0.8465 -0.1838 0.054 Uiso 1 1 calc R
H10C H 0.1077 0.8994 -0.2614 0.054 Uiso 1 1 calc R
C1" C -0.8087(2) 1.60037(19) 0.59320(12) 0.0173(3) Uani 1 1 d .
C2" C -0.73422(19) 1.69877(19) 0.49608(12) 0.0158(3) Uani 1 1 d .
H2" H -0.6836 1.7738 0.5288 0.019 Uiso 1 1 calc R
C3" C -0.8786(2) 1.8206(2) 0.42452(13) 0.0193(3) Uani 1 1 d .
H3"A H -0.8202 1.8617 0.3556 0.023 Uiso 1 1 calc R
H3"B H -0.9473 1.7538 0.4030 0.023 Uiso 1 1 calc R
C4" C -1.0068(2) 1.97786(19) 0.48290(12) 0.0167(3) Uani 1 1 d .
C5" C -0.9503(2) 2.1121(2) 0.50094(13) 0.0197(3) Uani 1 1 d .
H5" H -0.8309 2.1045 0.4768 0.024 Uiso 1 1 calc R
C6" C -1.0674(2) 2.2579(2) 0.55413(14) 0.0224(3) Uani 1 1 d .
H6" H -1.0278 2.3490 0.5660 0.027 Uiso 1 1 calc R
C7" C -1.2418(2) 2.2692(2) 0.58955(14) 0.0227(3) Uani 1 1 d .
H7" H -1.3215 2.3674 0.6266 0.027 Uiso 1 1 calc R
C8" C -1.2998(2) 2.1364(2) 0.57076(14) 0.0215(3) Uani 1 1 d .
H8" H -1.4195 2.1448 0.5943 0.026 Uiso 1 1 calc R
C9" C -1.1827(2) 1.9910(2) 0.51745(13) 0.0200(3) Uani 1 1 d .
H9" H -1.2229 1.9008 0.5047 0.024 Uiso 1 1 calc R
C10" C -0.7304(3) 1.3847(2) 0.74185(15) 0.0280(3) Uani 1 1 d .
H10D H -0.6246 1.3052 0.7760 0.042 Uiso 1 1 calc R
H10E H -0.7935 1.3169 0.7168 0.042 Uiso 1 1 calc R
H10F H -0.8097 1.4635 0.7965 0.042 Uiso 1 1 calc R
N3 N -1.4736(4) 1.9749(3) 0.8260(2) 0.0569(7) Uani 1 1 d .
C15 C -1.3820(3) 1.6863(3) 0.72900(17) 0.0349(4) Uani 1 1 d .
H15A H -1.4213 1.7115 0.6543 0.052 Uiso 1 1 calc R
H15B H -1.4377 1.6086 0.7731 0.052 Uiso 1 1 calc R
H15C H -1.2519 1.6297 0.7236 0.052 Uiso 1 1 calc R
C16 C -1.4341(3) 1.8482(3) 0.78231(18) 0.0368(4) 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C6 N1 C7 125.05(12)
C6 N1 C2' 116.99(12)
C7 N1 C2' 117.95(12)
C13 N2 C14 124.98(12)
C13 N2 C2" 117.02(12)
C14 N2 C2" 117.98(12)
C1' O1' C10' 114.66(13)
C1" O1" C10" 115.30(13)
C2 C1 C8 119.88(13)
C2 C1 H1 120.1
C8 C1 H1 120.1
C1 C2 C3 120.82(13)
C1 C2 C6 119.32(12)
C3 C2 C6 119.86(12)
C2 C3 C10 119.30(11)
C2 C3 C4 121.32(12)
C10 C3 C4 119.38(11)
C5 C4 C3 120.07(13)
C5 C4 C7 120.15(13)
C3 C4 C7 119.77(12)
C4 C5 C12 120.46(13)
C4 C5 H5 119.8
C12 C5 H5 119.8
O1 C6 N1 120.09(13)
O1 C6 C2 122.86(13)
N1 C6 C2 117.05(12)
O2 C7 N1 120.43(14)
O2 C7 C4 122.65(14)
N1 C7 C4 116.92(12)
C9 C8 C1 120.13(13)
C9 C8 H8 119.9
C1 C8 H8 119.9
C8 C9 C10 120.79(13)
C8 C9 C13 119.47(13)
C10 C9 C13 119.73(12)
C11 C10 C9 121.40(12)
C11 C10 C3 119.53(12)
C9 C10 C3 119.07(11)
C12 C11 C10 120.11(13)
C12 C11 C14 120.03(13)
C10 C11 C14 119.85(12)
C11 C12 C5 120.44(13)
C11 C12 H12 119.8
C5 C12 H12 119.8
O3 C13 N2 119.89(13)
O3 C13 C9 122.87(13)
N2 C13 C9 117.24(12)
O4 C14 N2 120.40(13)
O4 C14 C11 122.82(13)
N2 C14 C11 116.77(12)
O2' C1' O1' 124.24(15)
O2' C1' C2' 124.21(14)
O1' C1' C2' 111.38(13)
N1 C2' C1' 110.70(12)
N1 C2' C3' 111.85(12)
C1' C2' C3' 112.56(12)
N1 C2' H2' 107.1
C1' C2' H2' 107.1
C3' C2' H2' 107.1
C4' C3' C2' 113.81(12)
C4' C3' H3'A 108.8
C2' C3' H3'A 108.8
C4' C3' H3'B 108.8
C2' C3' H3'B 108.8
H3'A C3' H3'B 107.7
C9' C4' C5' 119.23(14)
C9' C4' C3' 120.67(14)
C5' C4' C3' 120.09(14)
C4' C5' C6' 120.61(15)
C4' C5' H5' 119.7
C6' C5' H5' 119.7
C7' C6' C5' 119.96(15)
C7' C6' H6' 120.0
C5' C6' H6' 120.0
C6' C7' C8' 119.80(15)
C6' C7' H7' 120.1
C8' C7' H7' 120.1
C9' C8' C7' 120.14(15)
C9' C8' H8' 119.9
C7' C8' H8' 119.9
C4' C9' C8' 120.26(15)
C4' C9' H9' 119.9
C8' C9' H9' 119.9
O1' C10' H10A 109.5
O1' C10' H10B 109.5
H10A C10' H10B 109.5
O1' C10' H10C 109.5
H10A C10' H10C 109.5
H10B C10' H10C 109.5
O2" C1" O1" 125.08(14)
O2" C1" C2" 124.61(14)
O1" C1" C2" 110.19(12)
N2 C2" C1" 110.75(12)
N2 C2" C3" 111.80(12)
C1" C2" C3" 112.79(12)
N2 C2" H2" 107.0
C1" C2" H2" 107.0
C3" C2" H2" 107.0
C4" C3" C2" 113.37(12)
C4" C3" H3"A 108.9
C2" C3" H3"A 108.9
C4" C3" H3"B 108.9
C2" C3" H3"B 108.9
H3"A C3" H3"B 107.7
C5" C4" C9" 119.29(14)
C5" C4" C3" 120.16(13)
C9" C4" C3" 120.54(13)
C4" C5" C6" 120.67(14)
C4" C5" H5" 119.7
C6" C5" H5" 119.7
C7" C6" C5" 119.75(15)
C7" C6" H6" 120.1
C5" C6" H6" 120.1
C6" C7" C8" 119.91(14)
C6" C7" H7" 120.0
C8" C7" H7" 120.0
C7" C8" C9" 120.23(14)
C7" C8" H8" 119.9
C9" C8" H8" 119.9
C4" C9" C8" 120.14(14)
C4" C9" H9" 119.9
C8" C9" H9" 119.9
O1" C10" H10D 109.5
O1" C10" H10E 109.5
H10D C10" H10E 109.5
O1" C10" H10F 109.5
H10D C10" H10F 109.5
H10E C10" H10F 109.5
C16 C15 H15A 109.5
C16 C15 H15B 109.5
H15A C15 H15B 109.5
C16 C15 H15C 109.5
H15A C15 H15C 109.5
H15B C15 H15C 109.5
N3 C16 C15 178.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C6 1.3999(18)
N1 C7 1.4051(18)
N1 C2' 1.4766(18)
N2 C13 1.4005(18)
N2 C14 1.4020(18)
N2 C2" 1.4753(18)
O1 C6 1.2174(19)
O2 C7 1.2153(19)
O3 C13 1.2194(19)
O4 C14 1.2197(19)
O1' C1' 1.3344(19)
O1' C10' 1.444(2)
O2' C1' 1.2018(19)
O1" C1" 1.3359(19)
O1" C10" 1.456(2)
O2" C1" 1.2050(19)
C1 C2 1.3811(19)
C1 C8 1.4086(19)
C1 H1 0.9500
C2 C3 1.4108(18)
C2 C6 1.4839(19)
C3 C10 1.4148(17)
C3 C4 1.4157(18)
C4 C5 1.378(2)
C4 C7 1.4839(19)
C5 C12 1.407(2)
C5 H5 0.9500
C8 C9 1.3821(19)
C8 H8 0.9500
C9 C10 1.4102(18)
C9 C13 1.4768(19)
C10 C11 1.4109(18)
C11 C12 1.3801(19)
C11 C14 1.4834(19)
C12 H12 0.9500
C1' C2' 1.528(2)
C2' C3' 1.538(2)
C2' H2' 1.0000
C3' C4' 1.515(2)
C3' H3'A 0.9900
C3' H3'B 0.9900
C4' C9' 1.395(2)
C4' C5' 1.396(2)
C5' C6' 1.398(2)
C5' H5' 0.9500
C6' C7' 1.388(2)
C6' H6' 0.9500
C7' C8' 1.397(3)
C7' H7' 0.9500
C8' C9' 1.397(2)
C8' H8' 0.9500
C9' H9' 0.9500
C10' H10A 0.9800
C10' H10B 0.9800
C10' H10C 0.9800
C1" C2" 1.531(2)
C2" C3" 1.534(2)
C2" H2" 1.0000
C3" C4" 1.517(2)
C3" H3"A 0.9900
C3" H3"B 0.9900
C4" C5" 1.392(2)
C4" C9" 1.393(2)
C5" C6" 1.397(2)
C5" H5" 0.9500
C6" C7" 1.388(2)
C6" H6" 0.9500
C7" C8" 1.392(2)
C7" H7" 0.9500
C8" C9" 1.396(2)
C8" H8" 0.9500
C9" H9" 0.9500
C10" H10D 0.9800
C10" H10E 0.9800
C10" H10F 0.9800
N3 C16 1.151(3)
C15 C16 1.451(3)
C15 H15A 0.9800
C15 H15B 0.9800
C15 H15C 0.9800
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
C8 C1 C2 C3 -0.3(2)
C8 C1 C2 C6 -179.30(13)
C1 C2 C3 C10 0.4(2)
C6 C2 C3 C10 179.46(12)
C1 C2 C3 C4 -179.38(14)
C6 C2 C3 C4 -0.4(2)
C2 C3 C4 C5 179.93(14)
C10 C3 C4 C5 0.1(2)
C2 C3 C4 C7 0.4(2)
C10 C3 C4 C7 -179.40(12)
C3 C4 C5 C12 0.3(2)
C7 C4 C5 C12 179.79(13)
C7 N1 C6 O1 -177.93(14)
C2' N1 C6 O1 1.4(2)
C7 N1 C6 C2 1.9(2)
C2' N1 C6 C2 -178.76(12)
C1 C2 C6 O1 -1.9(2)
C3 C2 C6 O1 179.07(14)
C1 C2 C6 N1 178.32(13)
C3 C2 C6 N1 -0.7(2)
C6 N1 C7 O2 177.19(15)
C2' N1 C7 O2 -2.2(2)
C6 N1 C7 C4 -1.8(2)
C2' N1 C7 C4 178.82(12)
C5 C4 C7 O2 2.1(2)
C3 C4 C7 O2 -178.38(15)
C5 C4 C7 N1 -178.91(13)
C3 C4 C7 N1 0.6(2)
C2 C1 C8 C9 -0.1(2)
C1 C8 C9 C10 0.3(2)
C1 C8 C9 C13 -178.76(13)
C8 C9 C10 C11 -179.92(14)
C13 C9 C10 C11 -0.8(2)
C8 C9 C10 C3 -0.1(2)
C13 C9 C10 C3 178.93(12)
C2 C3 C10 C11 179.55(13)
C4 C3 C10 C11 -0.63(18)
C2 C3 C10 C9 -0.22(18)
C4 C3 C10 C9 179.60(13)
C9 C10 C11 C12 -179.47(14)
C3 C10 C11 C12 0.8(2)
C9 C10 C11 C14 1.1(2)
C3 C10 C11 C14 -178.65(12)
C10 C11 C12 C5 -0.4(2)
C14 C11 C12 C5 179.04(13)
C4 C5 C12 C11 -0.2(2)
C14 N2 C13 O3 -178.28(14)
C2" N2 C13 O3 -0.2(2)
C14 N2 C13 C9 2.1(2)
C2" N2 C13 C9 -179.82(12)
C8 C9 C13 O3 -1.2(2)
C10 C9 C13 O3 179.70(14)
C8 C9 C13 N2 178.39(13)
C10 C9 C13 N2 -0.7(2)
C13 N2 C14 O4 177.63(15)
C2" N2 C14 O4 -0.4(2)
C13 N2 C14 C11 -1.8(2)
C2" N2 C14 C11 -179.89(12)
C12 C11 C14 O4 1.3(2)
C10 C11 C14 O4 -179.30(14)
C12 C11 C14 N2 -179.26(13)
C10 C11 C14 N2 0.16(19)
C10' O1' C1' O2' 2.5(3)
C10' O1' C1' C2' 178.08(16)
C6 N1 C2' C1' 50.55(17)
C7 N1 C2' C1' -130.04(14)
C6 N1 C2' C3' -75.84(17)
C7 N1 C2' C3' 103.57(15)
O2' C1' C2' N1 -142.46(16)
O1' C1' C2' N1 41.94(17)
O2' C1' C2' C3' -16.5(2)
O1' C1' C2' C3' 167.93(13)
N1 C2' C3' C4' -167.25(13)
C1' C2' C3' C4' 67.38(17)
C2' C3' C4' C9' -110.07(16)
C2' C3' C4' C5' 71.02(18)
C9' C4' C5' C6' 0.6(2)
C3' C4' C5' C6' 179.54(14)
C4' C5' C6' C7' 0.0(2)
C5' C6' C7' C8' -0.4(2)
C6' C7' C8' C9' 0.1(2)
C5' C4' C9' C8' -0.8(2)
C3' C4' C9' C8' -179.76(14)
C7' C8' C9' C4' 0.5(2)
C10" O1" C1" O2" 3.9(2)
C10" O1" C1" C2" 179.92(13)
C13 N2 C2" C1" 48.26(17)
C14 N2 C2" C1" -133.52(13)
C13 N2 C2" C3" -78.44(17)
C14 N2 C2" C3" 99.78(15)
O2" C1" C2" N2 -135.02(15)
O1" C1" C2" N2 48.94(16)
O2" C1" C2" C3" -8.9(2)
O1" C1" C2" C3" 175.09(12)
N2 C2" C3" C4" -164.53(12)
C1" C2" C3" C4" 69.88(16)
C2" C3" C4" C5" 71.98(18)
C2" C3" C4" C9" -109.03(16)
C9" C4" C5" C6" 0.7(2)
C3" C4" C5" C6" 179.69(14)
C4" C5" C6" C7" 0.1(2)
C5" C6" C7" C8" -0.8(2)
C6" C7" C8" C9" 0.7(2)
C5" C4" C9" C8" -0.8(2)
C3" C4" C9" C8" -179.79(14)
C7" C8" C9" C4" 0.1(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21194276
