#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/07/7150799.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_7150799
loop_
_publ_author_name
'Plante, Jeffrey'
'Campbell, Fred'
'Malkova, Barbora'
'Kilner, Colin'
'Warriner, Stuart L.'
'Wilson, Andrew J.'
_publ_section_title
;
 Synthesis of functionalised aromatic oligamide rods
;
_journal_issue                   1
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              138
_journal_page_last               146
_journal_paper_doi               10.1039/b712606a
_journal_volume                  6
_journal_year                    2008
_chemical_compound_source        Synthesized
_chemical_formula_moiety         'C35 H35 N3 O9'
_chemical_formula_sum            'C35 H35 N3 O9'
_chemical_formula_weight         641.66
_chemical_name_common            Nitro-Bn-iPr-nPr-Ester
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                105.2700(10)
_cell_angle_beta                 98.0820(10)
_cell_angle_gamma                98.0750(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0680(2)
_cell_length_b                   10.8740(2)
_cell_length_c                   19.1980(5)
_cell_measurement_reflns_used    7022
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      1.00
_cell_volume                     1580.65(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 2004)'
_computing_data_reduction
;
DENZO-SMN and COLLECT (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.)
;
_computing_publication_material
;
enCIFer: A program for viewing, editing and visualising CIFs.
F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler,
J. Applied Cryst., 37, 331-334, 2004
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 1997)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.)
;
_computing_structure_solution
;
SIR92
Altomare, A.; Burla, M. C.; Camalli, G.; Cascarano, G.;
Giacovazzo, C.; Guagliardi, A.; Polidori, G.
J. Appl. Cryst. 1994, 27, 435-436.
SHELXS-97 (Sheldrick, 1997)
XSeed (L.J.Barbour, J.Supramol. Chem., 2003, 1, 189.)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type
;
Nonius KappaCCD area-detector diffractometer
;
_diffrn_measurement_method
;
phi and omega scans to fill the asymmetric unit
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13724
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.97
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              Kappa
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             676
_exptl_crystal_recrystallization_method 'Slow Evaporation Ethyl Acetate'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0490
_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)+(0.0945P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                4799
_reflns_number_total             7244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712606a.txt
_cod_data_source_block           NitroPheIleLeuEster
_cod_original_cell_volume        1580.64(6)
_cod_database_code               7150799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.21941(16) -0.75381(11) 0.27733(7) 0.0330(3) Uani 1 1 d . . .
O2 O 0.55967(16) -0.25385(11) 0.41927(7) 0.0328(3) Uani 1 1 d . . .
O3 O 0.02761(17) -0.97704(12) 0.26359(8) 0.0396(3) Uani 1 1 d . . .
O4 O 0.79042(18) 0.30573(12) 0.82377(7) 0.0395(3) Uani 1 1 d . . .
O5 O 1.21499(18) 0.79839(11) 0.81056(8) 0.0435(4) Uani 1 1 d . . .
O6 O 1.14517(19) 0.77109(13) 0.91534(8) 0.0464(4) Uani 1 1 d . . .
O7 O 0.87115(18) 0.19155(12) 0.57265(7) 0.0409(3) Uani 1 1 d . . .
O8 O 0.30783(16) -0.42829(11) 0.59097(7) 0.0350(3) Uani 1 1 d . . .
O9 O -0.18828(19) -0.95346(13) 0.31773(9) 0.0537(4) Uani 1 1 d . . .
N10 N 0.8167(2) 0.21557(14) 0.68758(9) 0.0315(4) Uani 1 1 d . . .
N11 N -0.0412(2) -0.91650(13) 0.31109(9) 0.0332(4) Uani 1 1 d . . .
N12 N 0.3776(2) -0.34966(14) 0.49778(10) 0.0307(4) Uani 1 1 d . . .
C13 C 0.8891(2) 0.39110(16) 0.79812(10) 0.0306(4) Uani 1 1 d . . .
C14 C 1.0717(2) 0.54906(16) 0.73149(10) 0.0317(4) Uani 1 1 d . . .
H14 H 1.1343 0.6033 0.7089 0.038 Uiso 1 1 calc R . .
C15 C 0.2636(2) -0.60135(15) 0.39859(10) 0.0276(4) Uani 1 1 d . . .
H15 H 0.3522 -0.5461 0.3877 0.033 Uiso 1 1 calc R . .
C16 C 0.8019(2) 0.14671(15) 0.61589(10) 0.0282(4) Uani 1 1 d . . .
C17 C 0.0070(2) -0.76108(16) 0.43233(10) 0.0315(4) Uani 1 1 d . . .
H17 H -0.0817 -0.8159 0.4434 0.038 Uiso 1 1 calc R . .
C18 C 0.0910(2) -0.64700(16) 0.48466(10) 0.0297(4) Uani 1 1 d . . .
H18 H 0.0619 -0.6243 0.5321 0.036 Uiso 1 1 calc R . .
C19 C 0.2180(2) -0.56606(15) 0.46721(10) 0.0267(4) Uani 1 1 d . . .
C20 C 0.8255(3) 0.31139(19) 0.90085(10) 0.0384(4) Uani 1 1 d . . .
H20 H 0.8234 0.4008 0.9317 0.046 Uiso 1 1 calc R . .
C21 C 0.6850(2) -0.05620(15) 0.51858(10) 0.0287(4) Uani 1 1 d . . .
H21 H 0.7523 -0.0217 0.4889 0.034 Uiso 1 1 calc R . .
C22 C 0.0527(2) -0.79483(15) 0.36401(10) 0.0284(4) Uani 1 1 d . . .
C23 C 0.5953(2) -0.03728(15) 0.63500(10) 0.0295(4) Uani 1 1 d . . .
H23 H 0.6019 0.0101 0.6848 0.035 Uiso 1 1 calc R . .
C24 C 0.4810(2) -0.22781(15) 0.53389(10) 0.0275(4) Uani 1 1 d . . .
C25 C 0.3050(2) -0.44219(15) 0.52540(10) 0.0277(4) Uani 1 1 d . . .
C26 C 0.2491(3) -0.83905(18) 0.13348(11) 0.0396(5) Uani 1 1 d . . .
H26 H 0.1818 -0.8925 0.1549 0.047 Uiso 1 1 calc R . .
C27 C 0.3386(2) -0.66547(17) 0.25688(10) 0.0324(4) Uani 1 1 d . . .
H27A H 0.4537 -0.6552 0.2861 0.039 Uiso 1 1 calc R . .
H27B H 0.3048 -0.5794 0.2665 0.039 Uiso 1 1 calc R . .
C28 C 0.6589(2) -0.21196(16) 0.37011(10) 0.0301(4) Uani 1 1 d . . .
H28A H 0.7821 -0.2017 0.3893 0.036 Uiso 1 1 calc R . .
H28B H 0.6351 -0.1277 0.3647 0.036 Uiso 1 1 calc R . .
C29 C 0.5802(2) -0.17592(15) 0.48990(9) 0.0277(4) Uani 1 1 d . . .
C30 C 0.1820(2) -0.71634(15) 0.34521(10) 0.0274(4) Uani 1 1 d . . .
C31 C 1.0611(2) 0.59490(16) 0.80473(10) 0.0320(4) Uani 1 1 d . . .
C32 C 0.3408(2) -0.71885(16) 0.17636(10) 0.0319(4) Uani 1 1 d . . .
C33 C 0.4887(2) -0.15818(15) 0.60603(10) 0.0295(4) Uani 1 1 d . . .
H33 H 0.4216 -0.1926 0.6358 0.035 Uiso 1 1 calc R . .
C34 C 0.9688(2) 0.51535(17) 0.83822(10) 0.0336(4) Uani 1 1 d . . .
H34 H 0.9612 0.5470 0.8885 0.040 Uiso 1 1 calc R . .
C35 C 1.1430(2) 0.72863(17) 0.85048(11) 0.0349(4) Uani 1 1 d . . .
C36 C 0.6078(2) -0.31528(17) 0.29718(10) 0.0336(4) Uani 1 1 d . . .
H36A H 0.4821 -0.3352 0.2830 0.040 Uiso 1 1 calc R . .
H36B H 0.6468 -0.3955 0.3020 0.040 Uiso 1 1 calc R . .
C37 C 0.9911(2) 0.42382(16) 0.69064(10) 0.0321(4) Uani 1 1 d . . .
H37 H 0.9985 0.3930 0.6403 0.039 Uiso 1 1 calc R . .
C38 C 0.6921(2) 0.01448(15) 0.59151(10) 0.0271(4) Uani 1 1 d . . .
C39 C 0.6842(3) -0.27217(18) 0.23718(11) 0.0410(5) Uani 1 1 d . . .
H39A H 0.6348 -0.1993 0.2280 0.062 Uiso 1 1 calc R . .
H39B H 0.6589 -0.3445 0.1919 0.062 Uiso 1 1 calc R . .
H39C H 0.8079 -0.2450 0.2530 0.062 Uiso 1 1 calc R . .
C40 C 0.9001(2) 0.34387(16) 0.72336(10) 0.0286(4) Uani 1 1 d . . .
C41 C 0.3524(3) -0.8052(2) 0.02741(12) 0.0471(5) Uani 1 1 d . . .
H41 H 0.3557 -0.8347 -0.0235 0.057 Uiso 1 1 calc R . .
C42 C 0.2555(3) -0.8813(2) 0.05928(12) 0.0457(5) Uani 1 1 d . . .
H42 H 0.1923 -0.9637 0.0302 0.055 Uiso 1 1 calc R . .
C43 C 0.4449(3) -0.6855(2) 0.06982(12) 0.0507(6) Uani 1 1 d . . .
H43 H 0.5126 -0.6327 0.0482 0.061 Uiso 1 1 calc R . .
C44 C 0.4386(3) -0.64275(19) 0.14380(11) 0.0447(5) Uani 1 1 d . . .
H44 H 0.5020 -0.5603 0.1727 0.054 Uiso 1 1 calc R . .
C45 C 1.3017(3) 0.92849(19) 0.85150(13) 0.0564(6) Uani 1 1 d . . .
H45A H 1.2186 0.9797 0.8707 0.085 Uiso 1 1 calc R . .
H45B H 1.3587 0.9690 0.8191 0.085 Uiso 1 1 calc R . .
H45C H 1.3864 0.9250 0.8925 0.085 Uiso 1 1 calc R . .
C46 C 0.9963(3) 0.2772(3) 0.92069(15) 0.0647(7) Uani 1 1 d . . .
H46A H 0.9990 0.1903 0.8898 0.097 Uiso 1 1 calc R . .
H46B H 1.0159 0.2787 0.9725 0.097 Uiso 1 1 calc R . .
H46C H 1.0855 0.3404 0.9127 0.097 Uiso 1 1 calc R . .
C47 C 0.6805(3) 0.2169(2) 0.91020(13) 0.0536(6) Uani 1 1 d . . .
H47A H 0.5726 0.2446 0.8977 0.080 Uiso 1 1 calc R . .
H47B H 0.6965 0.2144 0.9613 0.080 Uiso 1 1 calc R . .
H47C H 0.6784 0.1302 0.8777 0.080 Uiso 1 1 calc R . .
H1 H 0.774(3) 0.179(2) 0.7148(13) 0.046(6) Uiso 1 1 d . . .
H2 H 0.370(3) -0.3653(18) 0.4561(12) 0.030(6) Uiso 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 O1 C27 117.96(13) . . ?
C29 O2 C28 118.77(13) . . ?
C13 O4 C20 119.84(14) . . ?
C35 O5 C45 115.17(16) . . ?
C16 N10 C40 128.60(15) . . ?
C16 N10 H1 117.9(16) . . ?
C40 N10 H1 113.5(16) . . ?
O3 N11 O9 123.09(15) . . ?
O3 N11 C22 120.00(14) . . ?
O9 N11 C22 116.91(15) . . ?
C25 N12 C24 130.33(16) . . ?
C25 N12 H2 118.2(15) . . ?
C24 N12 H2 111.3(15) . . ?
O4 C13 C34 125.48(16) . . ?
O4 C13 C40 114.32(14) . . ?
C34 C13 C40 120.16(16) . . ?
C31 C14 C37 120.28(16) . . ?
C31 C14 H14 119.9 . . ?
C37 C14 H14 119.9 . . ?
C19 C15 C30 121.40(15) . . ?
C19 C15 H15 119.3 . . ?
C30 C15 H15 119.3 . . ?
O7 C16 N10 121.97(15) . . ?
O7 C16 C38 121.30(16) . . ?
N10 C16 C38 116.70(15) . . ?
C22 C17 C18 119.86(16) . . ?
C22 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 119.52(17) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C15 C19 C18 120.11(15) . . ?
C15 C19 C25 121.99(15) . . ?
C18 C19 C25 117.88(15) . . ?
O4 C20 C46 110.72(17) . . ?
O4 C20 C47 104.74(16) . . ?
C46 C20 C47 112.73(19) . . ?
O4 C20 H20 109.5 . . ?
C46 C20 H20 109.5 . . ?
C47 C20 H20 109.5 . . ?
C29 C21 C38 119.78(16) . . ?
C29 C21 H21 120.1 . . ?
C38 C21 H21 120.1 . . ?
C17 C22 C30 121.94(15) . . ?
C17 C22 N11 117.20(15) . . ?
C30 C22 N11 120.87(15) . . ?
C38 C23 C33 120.48(16) . . ?
C38 C23 H23 119.8 . . ?
C33 C23 H23 119.8 . . ?
C33 C24 N12 125.44(16) . . ?
C33 C24 C29 119.85(15) . . ?
N12 C24 C29 114.70(15) . . ?
O8 C25 N12 124.15(16) . . ?
O8 C25 C19 122.34(15) . . ?
N12 C25 C19 113.51(15) . . ?
C32 C26 C42 120.06(18) . . ?
C32 C26 H26 120.0 . . ?
C42 C26 H26 120.0 . . ?
O1 C27 C32 108.51(14) . . ?
O1 C27 H27A 110.0 . . ?
C32 C27 H27A 110.0 . . ?
O1 C27 H27B 110.0 . . ?
C32 C27 H27B 110.0 . . ?
H27A C27 H27B 108.4 . . ?
O2 C28 C36 106.70(13) . . ?
O2 C28 H28A 110.4 . . ?
C36 C28 H28A 110.4 . . ?
O2 C28 H28B 110.4 . . ?
C36 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O2 C29 C21 125.57(16) . . ?
O2 C29 C24 114.11(14) . . ?
C21 C29 C24 120.31(16) . . ?
O1 C30 C15 123.69(15) . . ?
O1 C30 C22 119.15(14) . . ?
C15 C30 C22 117.15(15) . . ?
C14 C31 C34 120.05(16) . . ?
C14 C31 C35 122.33(16) . . ?
C34 C31 C35 117.61(16) . . ?
C26 C32 C44 118.88(17) . . ?
C26 C32 C27 123.23(16) . . ?
C44 C32 C27 117.88(15) . . ?
C24 C33 C23 119.72(16) . . ?
C24 C33 H33 120.1 . . ?
C23 C33 H33 120.1 . . ?
C13 C34 C31 119.94(17) . . ?
C13 C34 H34 120.0 . . ?
C31 C34 H34 120.0 . . ?
O6 C35 O5 123.26(16) . . ?
O6 C35 C31 124.97(18) . . ?
O5 C35 C31 111.76(16) . . ?
C28 C36 C39 111.50(15) . . ?
C28 C36 H36A 109.3 . . ?
C39 C36 H36A 109.3 . . ?
C28 C36 H36B 109.3 . . ?
C39 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
C40 C37 C14 120.18(17) . . ?
C40 C37 H37 119.9 . . ?
C14 C37 H37 119.9 . . ?
C23 C38 C21 119.84(15) . . ?
C23 C38 C16 124.62(16) . . ?
C21 C38 C16 115.49(15) . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 N10 124.75(16) . . ?
C37 C40 C13 119.39(15) . . ?
N10 C40 C13 115.86(15) . . ?
C42 C41 C43 119.64(19) . . ?
C42 C41 H41 120.2 . . ?
C43 C41 H41 120.2 . . ?
C41 C42 C26 120.69(19) . . ?
C41 C42 H42 119.7 . . ?
C26 C42 H42 119.7 . . ?
C41 C43 C44 119.92(19) . . ?
C41 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C32 120.81(18) . . ?
C43 C44 H44 119.6 . . ?
C32 C44 H44 119.6 . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C20 C46 H46A 109.5 . . ?
C20 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C20 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C20 C47 H47A 109.5 . . ?
C20 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C20 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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
O1 C30 1.349(2) . ?
O1 C27 1.431(2) . ?
O2 C29 1.370(2) . ?
O2 C28 1.441(2) . ?
O3 N11 1.2256(19) . ?
O4 C13 1.372(2) . ?
O4 C20 1.450(2) . ?
O5 C35 1.344(2) . ?
O5 C45 1.446(2) . ?
O6 C35 1.205(2) . ?
O7 C16 1.227(2) . ?
O8 C25 1.224(2) . ?
O9 N11 1.2335(19) . ?
N10 C16 1.362(2) . ?
N10 C40 1.404(2) . ?
N10 H1 0.82(2) . ?
N11 C22 1.466(2) . ?
N12 C25 1.356(2) . ?
N12 C24 1.405(2) . ?
N12 H2 0.77(2) . ?
C13 C34 1.379(2) . ?
C13 C40 1.411(2) . ?
C14 C31 1.382(3) . ?
C14 C37 1.392(2) . ?
C14 H14 0.9500 . ?
C15 C19 1.388(2) . ?
C15 C30 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C38 1.498(2) . ?
C17 C22 1.382(2) . ?
C17 C18 1.387(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C25 1.509(2) . ?
C20 C46 1.501(3) . ?
C20 C47 1.508(3) . ?
C20 H20 1.0000 . ?
C21 C29 1.377(2) . ?
C21 C38 1.397(2) . ?
C21 H21 0.9500 . ?
C22 C30 1.402(2) . ?
C23 C38 1.390(2) . ?
C23 C33 1.393(2) . ?
C23 H23 0.9500 . ?
C24 C33 1.380(2) . ?
C24 C29 1.409(2) . ?
C26 C32 1.387(2) . ?
C26 C42 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C32 1.505(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C36 1.507(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C31 C34 1.401(3) . ?
C31 C35 1.489(2) . ?
C32 C44 1.388(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C36 C39 1.526(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C40 1.389(2) . ?
C37 H37 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.375(3) . ?
C41 C43 1.383(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 O4 C13 C34 -30.3(3) . . . . ?
C20 O4 C13 C40 152.08(16) . . . . ?
C40 N10 C16 O7 3.3(3) . . . . ?
C40 N10 C16 C38 -174.85(16) . . . . ?
C22 C17 C18 C19 1.4(3) . . . . ?
C30 C15 C19 C18 1.3(2) . . . . ?
C30 C15 C19 C25 179.99(15) . . . . ?
C17 C18 C19 C15 -1.9(2) . . . . ?
C17 C18 C19 C25 179.39(15) . . . . ?
C13 O4 C20 C46 -65.2(2) . . . . ?
C13 O4 C20 C47 173.01(16) . . . . ?
C18 C17 C22 C30 -0.4(3) . . . . ?
C18 C17 C22 N11 -179.87(15) . . . . ?
O3 N11 C22 C17 -151.95(17) . . . . ?
O9 N11 C22 C17 27.3(2) . . . . ?
O3 N11 C22 C30 28.6(2) . . . . ?
O9 N11 C22 C30 -152.16(18) . . . . ?
C25 N12 C24 C33 -21.7(3) . . . . ?
C25 N12 C24 C29 159.46(17) . . . . ?
C24 N12 C25 O8 6.5(3) . . . . ?
C24 N12 C25 C19 -173.81(16) . . . . ?
C15 C19 C25 O8 -156.15(17) . . . . ?
C18 C19 C25 O8 22.6(2) . . . . ?
C15 C19 C25 N12 24.1(2) . . . . ?
C18 C19 C25 N12 -157.18(16) . . . . ?
C30 O1 C27 C32 -171.80(14) . . . . ?
C29 O2 C28 C36 -179.29(14) . . . . ?
C28 O2 C29 C21 2.4(2) . . . . ?
C28 O2 C29 C24 -178.18(14) . . . . ?
C38 C21 C29 O2 178.97(15) . . . . ?
C38 C21 C29 C24 -0.4(3) . . . . ?
C33 C24 C29 O2 -179.35(15) . . . . ?
N12 C24 C29 O2 -0.4(2) . . . . ?
C33 C24 C29 C21 0.1(2) . . . . ?
N12 C24 C29 C21 179.05(15) . . . . ?
C27 O1 C30 C15 -5.7(2) . . . . ?
C27 O1 C30 C22 173.33(16) . . . . ?
C19 C15 C30 O1 178.73(15) . . . . ?
C19 C15 C30 C22 -0.3(2) . . . . ?
C17 C22 C30 O1 -179.23(15) . . . . ?
N11 C22 C30 O1 0.2(2) . . . . ?
C17 C22 C30 C15 -0.2(2) . . . . ?
N11 C22 C30 C15 179.26(15) . . . . ?
C37 C14 C31 C34 -0.1(3) . . . . ?
C37 C14 C31 C35 -179.14(16) . . . . ?
C42 C26 C32 C44 -0.2(3) . . . . ?
C42 C26 C32 C27 179.16(18) . . . . ?
O1 C27 C32 C26 -4.4(2) . . . . ?
O1 C27 C32 C44 174.99(16) . . . . ?
N12 C24 C33 C23 -179.15(16) . . . . ?
C29 C24 C33 C23 -0.3(2) . . . . ?
C38 C23 C33 C24 0.9(3) . . . . ?
O4 C13 C34 C31 -177.57(17) . . . . ?
C40 C13 C34 C31 -0.1(3) . . . . ?
C14 C31 C34 C13 0.2(3) . . . . ?
C35 C31 C34 C13 179.37(17) . . . . ?
C45 O5 C35 O6 2.0(3) . . . . ?
C45 O5 C35 C31 -178.30(17) . . . . ?
C14 C31 C35 O6 -175.95(19) . . . . ?
C34 C31 C35 O6 5.0(3) . . . . ?
C14 C31 C35 O5 4.4(3) . . . . ?
C34 C31 C35 O5 -174.72(16) . . . . ?
O2 C28 C36 C39 171.20(15) . . . . ?
C31 C14 C37 C40 -0.3(3) . . . . ?
C33 C23 C38 C21 -1.2(3) . . . . ?
C33 C23 C38 C16 176.01(16) . . . . ?
C29 C21 C38 C23 1.0(2) . . . . ?
C29 C21 C38 C16 -176.49(15) . . . . ?
O7 C16 C38 C23 -172.81(17) . . . . ?
N10 C16 C38 C23 5.3(3) . . . . ?
O7 C16 C38 C21 4.5(2) . . . . ?
N10 C16 C38 C21 -177.36(15) . . . . ?
C14 C37 C40 N10 -178.84(17) . . . . ?
C14 C37 C40 C13 0.4(3) . . . . ?
C16 N10 C40 C37 -2.8(3) . . . . ?
C16 N10 C40 C13 177.91(17) . . . . ?
O4 C13 C40 C37 177.50(16) . . . . ?
C34 C13 C40 C37 -0.2(3) . . . . ?
O4 C13 C40 N10 -3.2(2) . . . . ?
C34 C13 C40 N10 179.09(16) . . . . ?
C43 C41 C42 C26 0.3(3) . . . . ?
C32 C26 C42 C41 0.1(3) . . . . ?
C42 C41 C43 C44 -0.4(4) . . . . ?
C41 C43 C44 C32 0.3(4) . . . . ?
C26 C32 C44 C43 0.1(3) . . . . ?
C27 C32 C44 C43 -179.4(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21119807
