#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/39/4023984.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_4023984
loop_
_publ_author_name
'Mercedes Amat'
'María M. M. Santos'
'Oriol Bassas'
'Núria Llor'
'Carmen Escolano'
'Arantxa Gómez-Esqué'
'Elies Molins'
'Steven M. Allin'
'Vickie McKee'
'Joan Bosch'
_publ_section_title
;
 Straightforward Methodology for the Enantioselective Synthesis of
 Benzo[a]- and Indolo[2,3-a]quinolizidines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5193
_journal_page_last               5201
_journal_paper_doi               10.1021/jo070539g
_journal_volume                  72
_journal_year                    2007
_chemical_absolute_configuration syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C20 H24 N2 O4'
_chemical_formula_sum            'C20 H24 N2 O4'
_chemical_formula_weight         356.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2003-10-16T18:24:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.227(3)
_cell_length_b                   28.911(9)
_cell_length_c                   8.895(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     1920.4(11)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.023897
_diffrn_orient_matrix_UB_12      0.028762
_diffrn_orient_matrix_UB_13      0.068458
_diffrn_orient_matrix_UB_21      0.053889
_diffrn_orient_matrix_UB_22      -0.018989
_diffrn_orient_matrix_UB_23      0.103268
_diffrn_orient_matrix_UB_31      0.120137
_diffrn_orient_matrix_UB_32      0.002833
_diffrn_orient_matrix_UB_33      -0.001924
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5609
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.41
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.9501
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        (See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(2)
_refine_ls_extinction_coef       0.0038(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    calcd
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         5308
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0905P)²+0.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.2041
_reflns_number_gt                3399
_reflns_number_total             5308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo070539grom20070315_094501.cif
_cod_data_source_block           jb34
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4023984
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 1
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
O1 O 0.4258(8) 0.06806(15) -0.0755(8) 0.1139(15) Uani 1 1 d U . .
C2 C 0.2642(11) 0.0645(2) -0.2217(11) 0.107(2) Uani 1 1 d U . .
H2A H 0.289 0.0636 -0.3191 0.128 Uiso 1 1 calc R . .
H2B H 0.1864 0.0906 -0.2312 0.128 Uiso 1 1 calc R . .
C3 C 0.1772(7) 0.01922(17) -0.2036(6) 0.0700(11) Uani 1 1 d U . .
H3 H 0.113 0.0044 -0.3117 0.084 Uiso 1 1 calc R . .
N4 N 0.3415(5) -0.00634(14) -0.1034(5) 0.0665(9) Uani 1 1 d U . .
C5 C 0.3476(7) -0.05010(18) -0.0547(7) 0.0766(13) Uani 1 1 d U . .
O5 O 0.2118(5) -0.07433(13) -0.0999(5) 0.0895(12) Uani 1 1 d U . .
C6 C 0.5304(8) -0.0682(3) 0.0581(10) 0.115(2) Uani 1 1 d U . .
H6A H 0.5253 -0.0783 0.1601 0.138 Uiso 1 1 calc R . .
H6B H 0.5532 -0.0955 0.0064 0.138 Uiso 1 1 calc R . .
C7 C 0.6865(11) -0.0370(4) 0.1029(12) 0.144(3) Uani 1 1 d U . .
H7A H 0.7351 -0.0401 0.0212 0.172 Uiso 1 1 calc R . .
H7B H 0.7786 -0.0464 0.2092 0.172 Uiso 1 1 calc R . .
C8 C 0.6389(10) 0.0133(3) 0.1123(9) 0.115(2) Uani 1 1 d U . .
H8 H 0.5862 0.0161 0.1923 0.138 Uiso 1 1 calc R . .
C8A C 0.4977(8) 0.02450(19) -0.0582(7) 0.0832(14) Uani 1 1 d U . .
H8A H 0.549 0.0205 -0.1389 0.1 Uiso 1 1 calc R . .
C30 C 0.0545(7) 0.02602(18) -0.1171(6) 0.0724(12) Uani 1 1 d U . .
H30A H 0.0417 -0.003 -0.0684 0.087 Uiso 1 1 calc R . .
H30B H 0.1068 0.0485 -0.0286 0.087 Uiso 1 1 calc R . .
C31 C -0.1253(7) 0.04254(17) -0.2371(6) 0.0701(11) Uani 1 1 d U . .
C32 C -0.2704(7) 0.01453(17) -0.3446(7) 0.0712(11) Uani 1 1 d U . .
C33 C -0.2961(9) -0.0330(2) -0.3610(9) 0.0953(18) Uani 1 1 d U . .
H33 H -0.2067 -0.0533 -0.2956 0.114 Uiso 1 1 calc R . .
C34 C -0.4574(12) -0.0492(3) -0.4763(12) 0.131(3) Uani 1 1 d U . .
H34 H -0.4771 -0.081 -0.4876 0.157 Uiso 1 1 calc R . .
C35 C -0.5902(12) -0.0197(3) -0.5755(12) 0.131(3) Uani 1 1 d U . .
H35 H -0.6963 -0.032 -0.6541 0.157 Uiso 1 1 calc R . .
C36 C -0.5707(9) 0.0269(3) -0.5616(9) 0.0971(17) Uani 1 1 d U . .
H36 H -0.6616 0.0467 -0.6276 0.116 Uiso 1 1 calc R . .
C37 C -0.4095(8) 0.04351(19) -0.4448(7) 0.0762(12) Uani 1 1 d U . .
N38 N -0.3526(8) 0.08805(17) -0.4006(7) 0.0909(14) Uani 1 1 d U . .
H38 H -0.4129 0.1127 -0.4437 0.109 Uiso 1 1 calc R . .
C39 C -0.1838(9) 0.0867(2) -0.2766(8) 0.0851(14) Uani 1 1 d U . .
H39 H -0.1172 0.1127 -0.2256 0.102 Uiso 1 1 calc R . .
C81 C 0.7969(14) 0.0453(4) 0.1628(12) 0.154(3) Uani 1 1 d U . .
H81A H 0.9026 0.0263 0.1903 0.185 Uiso 1 1 calc R . .
H81B H 0.7826 0.0632 0.0658 0.185 Uiso 1 1 calc R . .
C82 C 0.8325(12) 0.0751(3) 0.2872(10) 0.117(2) Uani 1 1 d U . .
H82A H 0.8515 0.0571 0.3852 0.14 Uiso 1 1 calc R . .
H82B H 0.7253 0.0934 0.2617 0.14 Uiso 1 1 calc R . .
C83 C 0.9818(9) 0.1073(2) 0.3321(7) 0.0820(14) Uani 1 1 d U . .
O83 O 1.0894(7) 0.10842(19) 0.2725(7) 0.1197(17) Uani 1 1 d U . .
C84 C 1.1230(12) 0.1720(3) 0.4935(10) 0.122(3) Uani 1 1 d U . .
H84A H 1.237 0.1572 0.5508 0.183 Uiso 1 1 calc R . .
H84B H 1.1042 0.1938 0.5662 0.183 Uiso 1 1 calc R . .
H84C H 1.1212 0.188 0.3982 0.183 Uiso 1 1 calc R . .
O84 O 0.9844(7) 0.13803(19) 0.4421(6) 0.1128(16) Uani 1 1 d U . .
O1' O 0.2943(5) 0.30479(11) 0.1880(4) 0.0679(8) Uani 1 1 d U . .
C2' C 0.3049(7) 0.30818(18) 0.3526(5) 0.0699(12) Uani 1 1 d U . .
H2'1 H 0.1867 0.3069 0.3518 0.084 Uiso 1 1 calc R . .
H2'2 H 0.363 0.3367 0.4053 0.084 Uiso 1 1 calc R . .
C3' C 0.4162(6) 0.26642(16) 0.4412(5) 0.0594(9) Uani 1 1 d U . .
H3' H 0.376 0.2543 0.5227 0.071 Uiso 1 1 calc R . .
N4' N 0.3693(5) 0.23480(13) 0.3024(4) 0.0588(8) Uani 1 1 d U . .
C5' C 0.4281(7) 0.19086(16) 0.3153(6) 0.0673(11) Uani 1 1 d U . .
O5' O 0.5141(5) 0.17317(12) 0.4531(5) 0.0852(11) Uani 1 1 d U . .
C6' C 0.3864(8) 0.16449(17) 0.1596(7) 0.0807(14) Uani 1 1 d U . .
H6'1 H 0.3276 0.1359 0.165 0.097 Uiso 1 1 calc R . .
H6'2 H 0.4983 0.1564 0.1544 0.097 Uiso 1 1 calc R . .
C7' C 0.2691(8) 0.18933(19) 0.0007(7) 0.0809(14) Uani 1 1 d U . .
H7'1 H 0.1447 0.1828 -0.0243 0.097 Uiso 1 1 calc R . .
H7'2 H 0.2935 0.1768 -0.0889 0.097 Uiso 1 1 calc R . .
C8' C 0.2944(6) 0.24164(17) 0.0051(5) 0.0641(10) Uani 1 1 d U . .
H8' H 0.4197 0.2485 0.0296 0.077 Uiso 1 1 calc R . .
C8A' C 0.2553(6) 0.25791(15) 0.1463(5) 0.0585(9) Uani 1 1 d U . .
H8A' H 0.1292 0.252 0.121 0.07 Uiso 1 1 calc R . .
C30' C 0.6162(6) 0.27690(17) 0.5227(5) 0.0634(10) Uani 1 1 d U . .
H30C H 0.6825 0.2489 0.5257 0.076 Uiso 1 1 calc R . .
H30D H 0.6442 0.2996 0.4567 0.076 Uiso 1 1 calc R . .
C31' C 0.6743(6) 0.29501(15) 0.6953(5) 0.0610(10) Uani 1 1 d U . .
C32' C 0.7034(5) 0.26778(15) 0.8379(5) 0.0579(9) Uani 1 1 d U . .
C33' C 0.6982(7) 0.21990(18) 0.8637(7) 0.0720(12) Uani 1 1 d U . .
H33' H 0.6661 0.1992 0.7758 0.086 Uiso 1 1 calc R . .
C34' C 0.7416(8) 0.2047(2) 1.0207(8) 0.0891(16) Uani 1 1 d U . .
H34' H 0.7427 0.173 1.0396 0.107 Uiso 1 1 calc R . .
C35' C 0.7841(8) 0.2348(3) 1.1537(8) 0.0941(17) Uani 1 1 d U . .
H35' H 0.809 0.223 1.2584 0.113 Uiso 1 1 calc R . .
C36' C 0.7898(6) 0.2806(2) 1.1327(6) 0.0796(14) Uani 1 1 d U . .
H36' H 0.8186 0.3008 1.2216 0.096 Uiso 1 1 calc R . .
C37' C 0.7512(6) 0.29733(18) 0.9737(6) 0.0666(11) Uani 1 1 d U . .
N38' N 0.7519(6) 0.34118(15) 0.9174(5) 0.0767(11) Uani 1 1 d U . .
H38' H 0.7778 0.3658 0.9769 0.092 Uiso 1 1 calc R . .
C39' C 0.7047(7) 0.33949(17) 0.7508(6) 0.0739(12) Uani 1 1 d U . .
H39' H 0.6946 0.3652 0.6844 0.089 Uiso 1 1 calc R . .
C81' C 0.1749(7) 0.26327(19) -0.1598(6) 0.0725(12) Uani 1 1 d U . .
H81C H 0.1947 0.2472 -0.2463 0.087 Uiso 1 1 calc R . .
H81D H 0.0512 0.258 -0.1791 0.087 Uiso 1 1 calc R . .
C82' C 0.1996(8) 0.3138(2) -0.1769(6) 0.0837(15) Uani 1 1 d U . .
H82C H 0.1695 0.3305 -0.0976 0.1 Uiso 1 1 calc R . .
H82D H 0.3245 0.3198 -0.151 0.1 Uiso 1 1 calc R . .
C83' C 0.0867(7) 0.3311(2) -0.3467(6) 0.0749(13) Uani 1 1 d U . .
O83' O 0.0181(6) 0.30696(18) -0.4675(4) 0.0992(13) Uani 1 1 d U . .
C84' C -0.0337(12) 0.3963(3) -0.5141(9) 0.130(3) Uani 1 1 d U . .
H84D H 0.027 0.3919 -0.5846 0.194 Uiso 1 1 calc R . .
H84E H -0.0493 0.4287 -0.5018 0.194 Uiso 1 1 calc R . .
H84F H -0.1487 0.3815 -0.5625 0.194 Uiso 1 1 calc R . .
O84' O 0.0718(8) 0.37615(17) -0.3531(5) 0.1155(17) Uani 1 1 d U . .
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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -9 5
-2 -16 3
-2 -12 3
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
C8A O1 C2 103.3(5) . . ?
O1 C2 C3 105.4(5) . . ?
N4 C3 C30 113.3(4) . . ?
N4 C3 C2 98.2(5) . . ?
C30 C3 C2 112.5(4) . . ?
C5 N4 C3 125.1(4) . . ?
C5 N4 C8A 125.2(5) . . ?
C3 N4 C8A 109.6(4) . . ?
O5 C5 N4 121.9(5) . . ?
O5 C5 C6 122.2(5) . . ?
N4 C5 C6 115.9(5) . . ?
C7 C6 C5 118.5(6) . . ?
C6 C7 C8 112.6(8) . . ?
C81 C8 C8A 111.9(7) . . ?
C81 C8 C7 113.4(8) . . ?
C8A C8 C7 104.9(6) . . ?
O1 C8A N4 103.8(5) . . ?
O1 C8A C8 115.0(6) . . ?
N4 C8A C8 111.1(5) . . ?
C31 C30 C3 110.4(4) . . ?
C39 C31 C32 104.7(5) . . ?
C39 C31 C30 128.5(5) . . ?
C32 C31 C30 126.6(4) . . ?
C33 C32 C37 118.6(6) . . ?
C33 C32 C31 132.8(5) . . ?
C37 C32 C31 108.6(5) . . ?
C34 C33 C32 118.3(6) . . ?
C33 C34 C35 121.6(7) . . ?
C36 C35 C34 121.8(8) . . ?
C35 C36 C37 117.0(6) . . ?
N38 C37 C36 130.3(5) . . ?
N38 C37 C32 106.9(5) . . ?
C36 C37 C32 122.8(6) . . ?
C39 N38 C37 108.3(5) . . ?
C31 C39 N38 111.5(6) . . ?
C82 C81 C8 120.4(7) . . ?
C81 C82 C83 120.4(7) . . ?
O83 C83 O84 121.5(6) . . ?
O83 C83 C82 125.9(6) . . ?
O84 C83 C82 112.6(5) . . ?
C83 O84 C84 117.7(5) . . ?
C8A' O1' C2' 104.2(3) . . ?
O1' C2' C3' 103.9(3) . . ?
N4' C3' C2' 99.9(3) . . ?
N4' C3' C30' 112.2(4) . . ?
C2' C3' C30' 112.6(4) . . ?
C5' N4' C3' 124.3(4) . . ?
C5' N4' C8A' 125.0(4) . . ?
C3' N4' C8A' 110.7(3) . . ?
O5' C5' N4' 120.6(5) . . ?
O5' C5' C6' 121.4(4) . . ?
N4' C5' C6' 117.9(4) . . ?
C5' C6' C7' 115.6(4) . . ?
C6' C7' C8' 114.8(4) . . ?
C8A' C8' C81' 113.7(4) . . ?
C8A' C8' C7' 105.0(4) . . ?
C81' C8' C7' 111.0(4) . . ?
O1' C8A' N4' 101.8(3) . . ?
O1' C8A' C8' 114.8(4) . . ?
N4' C8A' C8' 111.9(4) . . ?
C31' C30' C3' 111.9(4) . . ?
C39' C31' C32' 105.2(4) . . ?
C39' C31' C30' 129.2(4) . . ?
C32' C31' C30' 125.5(4) . . ?
C37' C32' C33' 118.6(4) . . ?
C37' C32' C31' 108.3(4) . . ?
C33' C32' C31' 133.1(4) . . ?
C34' C33' C32' 118.2(5) . . ?
C33' C34' C35' 122.3(6) . . ?
C36' C35' C34' 120.7(5) . . ?
C35' C36' C37' 118.4(5) . . ?
N38' C37' C32' 107.1(4) . . ?
N38' C37' C36' 131.2(5) . . ?
C32' C37' C36' 121.7(5) . . ?
C37' N38' C39' 108.8(4) . . ?
C31' C39' N38' 110.6(4) . . ?
C82' C81' C8' 116.2(4) . . ?
C83' C82' C81' 112.3(5) . . ?
O83' C83' O84' 122.6(5) . . ?
O83' C83' C82' 124.6(6) . . ?
O84' C83' C82' 112.8(5) . . ?
C83' O84' C84' 116.7(6) . . ?
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 C8A 1.372(7) . ?
O1 C2 1.420(10) . ?
C2 C3 1.532(8) . ?
C3 N4 1.468(6) . ?
C3 C30 1.518(7) . ?
N4 C5 1.331(6) . ?
N4 C8A 1.475(7) . ?
C5 O5 1.234(6) . ?
C5 C6 1.509(8) . ?
C6 C7 1.480(11) . ?
C7 C8 1.519(13) . ?
C8 C81 1.503(10) . ?
C8 C8A 1.509(10) . ?
C30 C31 1.494(7) . ?
C31 C39 1.358(7) . ?
C31 C32 1.427(8) . ?
C32 C33 1.388(8) . ?
C32 C37 1.397(7) . ?
C33 C34 1.375(10) . ?
C34 C35 1.375(12) . ?
C35 C36 1.356(11) . ?
C36 C37 1.383(9) . ?
C37 N38 1.370(8) . ?
N38 C39 1.364(9) . ?
C81 C82 1.334(10) . ?
C82 C83 1.457(9) . ?
C83 O83 1.208(7) . ?
C83 O84 1.316(7) . ?
C84 O84 1.428(8) . ?
O1' C8A' 1.406(5) . ?
O1' C2' 1.433(5) . ?
C2' C3' 1.520(6) . ?
C3' N4' 1.452(5) . ?
C3' C30' 1.525(6) . ?
N4' C5' 1.347(6) . ?
N4' C8A' 1.470(5) . ?
C5' O5' 1.240(6) . ?
C5' C6' 1.490(7) . ?
C6' C7' 1.517(8) . ?
C7' C8' 1.525(7) . ?
C8' C8A' 1.497(6) . ?
C8' C81' 1.516(7) . ?
C30' C31' 1.498(6) . ?
C31' C39' 1.362(7) . ?
C31' C32' 1.425(6) . ?
C32' C37' 1.395(6) . ?
C32' C33' 1.407(7) . ?
C33' C34' 1.362(8) . ?
C34' C35' 1.389(10) . ?
C35' C36' 1.342(9) . ?
C36' C37' 1.399(7) . ?
C37' N38' 1.364(7) . ?
N38' C39' 1.366(7) . ?
C81' C82' 1.491(8) . ?
C82' C83' 1.490(7) . ?
C83' O83' 1.205(6) . ?
C83' O84' 1.306(7) . ?
C84' O84' 1.449(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 20572879
