#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/79/2207974.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_2207974
loop_
_publ_author_name
'K. Ravikumar'
'B. Sridhar'
'M. Mahesh'
'V. V. Narayana Reddy'
_publ_section_title
;
 2,3,3a,4,5,9b-Hexahydro-4-phenylfuro[3,2-c]quinoline
;
_journal_coeditor_code           BT6796
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o542
_journal_page_last               o544
_journal_paper_doi               10.1107/S1600536806000560
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C17 H17 N O'
_chemical_formula_moiety         'C17 H17 N O'
_chemical_formula_sum            'C17 H17 N O'
_chemical_formula_weight         251.32
_chemical_name_systematic
;
2,3,3a,4,5,9b-hexahydro-4-phenylfuro[3,2-c]quinoline
;
_space_group_IT_number           2
_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                96.9540(10)
_cell_angle_beta                 102.0050(10)
_cell_angle_gamma                110.6930(10)
_cell_formula_units_Z            4
_cell_length_a                   9.3760(6)
_cell_length_b                   9.9065(6)
_cell_length_c                   16.0140(10)
_cell_measurement_reflns_used    6873
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.25
_cell_volume                     1329.92(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'SHELXTL/PC (Sheldrick, 1990) and QMOL (Gans & Shalloway, 2001)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_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  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0179
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12802
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0422
_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)+(0.0575P)²+0.2842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                4015
_reflns_number_total             4659
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6796.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207974
_cod_database_fobs_code          2207974
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
O1A 0.77910(16) 0.08159(15) 0.78817(7) 0.0743(4) Uani d . 1 O
N1A 1.01774(16) 0.27278(17) 1.03847(9) 0.0597(4) Uani d . 1 N
H1AN 1.070(2) 0.306(2) 1.0909(14) 0.071(6) Uiso d . 1 H
C1A 1.2738(2) 0.1788(2) 0.87210(12) 0.0635(5) Uani d . 1 C
H1A 1.3311 0.1621 0.8339 0.076 Uiso calc R 1 H
C2A 1.1111(2) 0.11518(18) 0.84756(10) 0.0572(4) Uani d . 1 C
H2A 1.0593 0.0540 0.7925 0.069 Uiso calc R 1 H
C3A 1.02159(18) 0.13949(16) 0.90240(9) 0.0479(3) Uani d . 1 C
C4A 0.84285(19) 0.06555(17) 0.87404(9) 0.0537(4) Uani d . 1 C
H4A 0.8108 -0.0398 0.8746 0.064 Uiso calc R 1 H
C5A 0.7180(3) 0.1903(3) 0.79355(12) 0.0919(7) Uani d . 1 C
H5A1 0.6054 0.1479 0.7647 0.110 Uiso calc R 1 H
H5A2 0.7693 0.2667 0.7646 0.110 Uiso calc R 1 H
C6A 0.7458(2) 0.25531(19) 0.88777(10) 0.0556(4) Uani d . 1 C
H6A1 0.6565 0.2764 0.8976 0.067 Uiso calc R 1 H
H6A2 0.8409 0.3451 0.9082 0.067 Uiso calc R 1 H
C7A 0.76430(17) 0.13258(16) 0.93181(9) 0.0470(3) Uani d . 1 C
H7A 0.6582 0.0587 0.9254 0.056 Uiso calc R 1 H
C8A 0.85396(17) 0.17638(16) 1.02846(9) 0.0479(3) Uani d . 1 C
H8A 0.8531 0.0867 1.0487 0.057 Uiso calc R 1 H
C9A 1.10078(18) 0.23379(18) 0.98428(9) 0.0503(4) Uani d . 1 C
C10A 1.2660(2) 0.2950(2) 1.00959(11) 0.0634(4) Uani d . 1 C
H10A 1.3192 0.3552 1.0648 0.076 Uiso calc R 1 H
C11A 1.3509(2) 0.2676(2) 0.95432(12) 0.0669(5) Uani d . 1 C
H11A 1.4610 0.3091 0.9723 0.080 Uiso calc R 1 H
C12A 0.77944(16) 0.25081(16) 1.08392(9) 0.0435(3) Uani d . 1 C
C13A 0.82279(18) 0.40242(17) 1.10068(10) 0.0519(4) Uani d . 1 C
H13A 0.8980 0.4605 1.0762 0.062 Uiso calc R 1 H
C14A 0.7561(2) 0.46834(19) 1.15309(11) 0.0616(4) Uani d . 1 C
H14A 0.7872 0.5704 1.1643 0.074 Uiso calc R 1 H
C15A 0.6434(2) 0.3834(2) 1.18886(11) 0.0631(4) Uani d . 1 C
H15A 0.5989 0.4279 1.2246 0.076 Uiso calc R 1 H
C16A 0.59681(19) 0.2326(2) 1.17163(11) 0.0597(4) Uani d . 1 C
H16 0.5194 0.1747 1.1949 0.072 Uiso calc R 1 H
C17A 0.66497(18) 0.16713(17) 1.11982(10) 0.0516(4) Uani d . 1 C
H17A 0.6335 0.0651 1.1088 0.062 Uiso calc R 1 H
O1B 0.65030(16) 0.82618(15) 0.33740(7) 0.0709(3) Uani d . 1 O
N1B 0.77909(17) 0.99048(15) 0.59852(9) 0.0563(3) Uani d . 1 N
H1BN 0.793(2) 1.0273(19) 0.6513(13) 0.061(5) Uiso d . 1 H
C1B 0.7737(2) 1.2841(2) 0.43316(14) 0.0729(5) Uani d . 1 C
H1B 0.7779 1.3496 0.3959 0.087 Uiso calc R 1 H
C2B 0.7039(2) 1.1344(2) 0.40015(12) 0.0663(5) Uani d . 1 C
H2B 0.6600 1.0998 0.3402 0.080 Uiso calc R 1 H
C3B 0.69682(17) 1.03292(18) 0.45371(10) 0.0522(4) Uani d . 1 C
C4B 0.61237(19) 0.86900(19) 0.41573(10) 0.0563(4) Uani d . 1 C
H4B 0.4978 0.8421 0.4031 0.068 Uiso calc R 1 H
C5B 0.7851(2) 0.7896(2) 0.36130(11) 0.0693(5) Uani d . 1 C
H5B1 0.8777 0.8659 0.3539 0.083 Uiso calc R 1 H
H5B2 0.7676 0.6970 0.3244 0.083 Uiso calc R 1 H
C6B 0.8106(2) 0.7762(2) 0.45578(10) 0.0579(4) Uani d . 1 C
H6B1 0.9031 0.8588 0.4929 0.070 Uiso calc R 1 H
H6B2 0.8235 0.6850 0.4629 0.070 Uiso calc R 1 H
C7B 0.65973(17) 0.77712(17) 0.47689(9) 0.0502(4) Uani d . 1 C
H7B 0.5792 0.6761 0.4584 0.060 Uiso calc R 1 H
C8B 0.67282(17) 0.83520(17) 0.57204(9) 0.0494(4) Uani d . 1 C
H8B 0.5676 0.8271 0.5767 0.059 Uiso calc R 1 H
C9B 0.76801(17) 1.08609(17) 0.54340(10) 0.0504(4) Uani d . 1 C
C10B 0.8357(2) 1.23865(19) 0.57643(12) 0.0619(4) Uani d . 1 C
H10B 0.8803 1.2748 0.6362 0.074 Uiso calc R 1 H
C11B 0.8374(2) 1.3362(2) 0.52200(14) 0.0692(5) Uani d . 1 C
H11B 0.8816 1.4373 0.5452 0.083 Uiso calc R 1 H
C12B 0.72866(17) 0.74569(16) 0.63121(9) 0.0482(3) Uani d . 1 C
C13B 0.88806(19) 0.77285(18) 0.66251(10) 0.0569(4) Uani d . 1 C
H13B 0.9638 0.8515 0.6495 0.068 Uiso calc R 1 H
C14B 0.9357(2) 0.6847(2) 0.71270(11) 0.0647(4) Uani d . 1 C
H14B 1.0428 0.7039 0.7330 0.078 Uiso calc R 1 H
C15B 0.8252(2) 0.56858(19) 0.73280(11) 0.0640(4) Uani d . 1 C
H15B 0.8575 0.5097 0.7670 0.077 Uiso calc R 1 H
C16B 0.6670(2) 0.5396(2) 0.70227(12) 0.0677(5) Uani d . 1 C
H16B 0.5920 0.4604 0.7153 0.081 Uiso calc R 1 H
C17B 0.6195(2) 0.62800(19) 0.65227(11) 0.0595(4) Uani d . 1 C
H17B 0.5121 0.6082 0.6324 0.071 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
C5A O1A C4A 109.95(13) y
C9A N1A C8A 119.50(13) y
C9A N1A H1AN 114.1(13) ?
C8A N1A H1AN 112.5(13) ?
C2A C1A C11A 118.98(15) ?
C2A C1A H1A 120.5 ?
C11A C1A H1A 120.5 ?
C1A C2A C3A 122.09(16) ?
C1A C2A H2A 119.0 ?
C3A C2A H2A 119.0 ?
C2A C3A C9A 118.38(15) ?
C2A C3A C4A 120.75(14) ?
C9A C3A C4A 120.87(13) ?
O1A C4A C3A 111.68(13) ?
O1A C4A C7A 104.54(12) ?
C3A C4A C7A 113.05(12) ?
O1A C4A H4A 109.1 ?
C3A C4A H4A 109.1 ?
C7A C4A H4A 109.1 ?
O1A C5A C6A 109.00(15) ?
O1A C5A H5A1 109.9 ?
C6A C5A H5A1 109.9 ?
O1A C5A H5A2 109.9 ?
C6A C5A H5A2 109.9 ?
H5A1 C5A H5A2 108.3 ?
C5A C6A C7A 102.00(14) ?
C5A C6A H6A1 111.4 ?
C7A C6A H6A1 111.4 ?
C5A C6A H6A2 111.4 ?
C7A C6A H6A2 111.4 ?
H6A1 C6A H6A2 109.2 ?
C6A C7A C4A 102.10(12) ?
C6A C7A C8A 117.08(12) ?
C4A C7A C8A 113.29(12) ?
C6A C7A H7A 108.0 ?
C4A C7A H7A 108.0 ?
C8A C7A H7A 108.0 ?
N1A C8A C12A 110.43(12) ?
N1A C8A C7A 109.03(12) ?
C12A C8A C7A 112.43(12) ?
N1A C8A H8A 108.3 ?
C12A C8A H8A 108.3 ?
C7A C8A H8A 108.3 ?
N1A C9A C10A 119.80(14) ?
N1A C9A C3A 120.93(14) ?
C10A C9A C3A 119.19(14) ?
C11A C10A C9A 120.97(16) ?
C11A C10A H10A 119.5 ?
C9A C10A H10A 119.5 ?
C10A C11A C1A 120.32(17) ?
C10A C11A H11A 119.8 ?
C1A C11A H11A 119.8 ?
C17A C12A C13A 118.18(14) ?
C17A C12A C8A 119.96(13) ?
C13A C12A C8A 121.86(13) ?
C14A C13A C12A 120.91(14) ?
C14A C13A H13A 119.5 ?
C12A C13A H13A 119.5 ?
C15A C14A C13A 120.06(16) ?
C15A C14A H14A 120.0 ?
C13A C14A H14A 120.0 ?
C16A C15A C14A 119.82(15) ?
C16A C15A H15A 120.1 ?
C14A C15A H15A 120.1 ?
C15A C16A C17A 119.95(15) ?
C15A C16A H16 120.0 ?
C17A C16A H16 120.0 ?
C16A C17A C12A 121.06(15) ?
C16A C17A H17A 119.5 ?
C12A C17A H17A 119.5 ?
C5B O1B C4B 107.84(12) y
C9B N1B C8B 120.02(13) y
C9B N1B H1BN 113.1(12) ?
C8B N1B H1BN 113.3(12) ?
C2B C1B C11B 119.37(17) ?
C2B C1B H1B 120.3 ?
C11B C1B H1B 120.3 ?
C1B C2B C3B 121.99(18) ?
C1B C2B H2B 119.0 ?
C3B C2B H2B 119.0 ?
C2B C3B C9B 118.50(16) ?
C2B C3B C4B 120.62(15) ?
C9B C3B C4B 120.88(14) ?
O1B C4B C3B 112.19(13) ?
O1B C4B C7B 104.62(13) ?
C3B C4B C7B 112.38(12) ?
O1B C4B H4B 109.2 ?
C3B C4B H4B 109.2 ?
C7B C4B H4B 109.2 ?
O1B C5B C6B 108.28(13) ?
O1B C5B H5B1 110.0 ?
C6B C5B H5B1 110.0 ?
O1B C5B H5B2 110.0 ?
C6B C5B H5B2 110.0 ?
H5B1 C5B H5B2 108.4 ?
C5B C6B C7B 103.47(13) ?
C5B C6B H6B1 111.1 ?
C7B C6B H6B1 111.1 ?
C5B C6B H6B2 111.1 ?
C7B C6B H6B2 111.1 ?
H6B1 C6B H6B2 109.0 ?
C4B C7B C6B 101.68(12) ?
C4B C7B C8B 113.03(13) ?
C6B C7B C8B 116.80(13) ?
C4B C7B H7B 108.3 ?
C6B C7B H7B 108.3 ?
C8B C7B H7B 108.3 ?
N1B C8B C12B 110.93(12) ?
N1B C8B C7B 109.57(12) ?
C12B C8B C7B 111.29(12) ?
N1B C8B H8B 108.3 ?
C12B C8B H8B 108.3 ?
C7B C8B H8B 108.3 ?
N1B C9B C10B 120.06(14) ?
N1B C9B C3B 120.96(14) ?
C10B C9B C3B 118.90(15) ?
C11B C10B C9B 121.15(17) ?
C11B C10B H10B 119.4 ?
C9B C10B H10B 119.4 ?
C10B C11B C1B 119.98(18) ?
C10B C11B H11B 120.0 ?
C1B C11B H11B 120.0 ?
C17B C12B C13B 117.92(15) ?
C17B C12B C8B 120.04(14) ?
C13B C12B C8B 121.97(14) ?
C14B C13B C12B 120.90(16) ?
C14B C13B H13B 119.6 ?
C12B C13B H13B 119.6 ?
C15B C14B C13B 120.16(17) ?
C15B C14B H14B 119.9 ?
C13B C14B H14B 119.9 ?
C16B C15B C14B 119.85(17) ?
C16B C15B H15B 120.1 ?
C14B C15B H15B 120.1 ?
C15B C16B C17B 119.99(17) ?
C15B C16B H16B 120.0 ?
C17B C16B H16B 120.0 ?
C16B C17B C12B 121.18(16) ?
C16B C17B H17B 119.4 ?
C12B C17B H17B 119.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1A C5A 1.389(2) y
O1A C4A 1.4324(19) y
N1A C9A 1.3860(19) y
N1A C8A 1.456(2) y
N1A H1AN 0.84(2) ?
C1A C2A 1.375(3) ?
C1A C11A 1.380(3) ?
C1A H1A 0.9300 ?
C2A C3A 1.390(2) ?
C2A H2A 0.9300 ?
C3A C9A 1.397(2) ?
C3A C4A 1.512(2) ?
C4A C7A 1.523(2) ?
C4A H4A 0.9800 ?
C5A C6A 1.497(2) ?
C5A H5A1 0.9700 ?
C5A H5A2 0.9700 ?
C6A C7A 1.520(2) ?
C6A H6A1 0.9700 ?
C6A H6A2 0.9700 ?
C7A C8A 1.526(2) ?
C7A H7A 0.9800 ?
C8A C12A 1.511(2) ?
C8A H8A 0.9800 ?
C9A C10A 1.395(2) ?
C10A C11A 1.371(2) ?
C10A H10A 0.9300 ?
C11A H11A 0.9300 ?
C12A C17A 1.383(2) ?
C12A C13A 1.385(2) ?
C13A C14A 1.377(2) ?
C13A H13A 0.9300 ?
C14A C15A 1.376(3) ?
C14A H14A 0.9300 ?
C15A C16A 1.374(3) ?
C15A H15A 0.9300 ?
C16A C17A 1.378(2) ?
C16A H16 0.9300 ?
C17A H17A 0.9300 ?
O1B C5B 1.425(2) y
O1B C4B 1.4294(19) y
N1B C9B 1.386(2) y
N1B C8B 1.457(2) y
N1B H1BN 0.844(19) ?
C1B C2B 1.374(3) ?
C1B C11B 1.378(3) ?
C1B H1B 0.9300 ?
C2B C3B 1.391(2) ?
C2B H2B 0.9300 ?
C3B C9B 1.398(2) ?
C3B C4B 1.512(2) ?
C4B C7B 1.518(2) ?
C4B H4B 0.9800 ?
C5B C6B 1.511(2) ?
C5B H5B1 0.9700 ?
C5B H5B2 0.9700 ?
C6B C7B 1.524(2) ?
C6B H6B1 0.9700 ?
C6B H6B2 0.9700 ?
C7B C8B 1.526(2) ?
C7B H7B 0.9800 ?
C8B C12B 1.511(2) ?
C8B H8B 0.9800 ?
C9B C10B 1.398(2) ?
C10B C11B 1.376(3) ?
C10B H10B 0.9300 ?
C11B H11B 0.9300 ?
C12B C17B 1.384(2) ?
C12B C13B 1.389(2) ?
C13B C14B 1.380(2) ?
C13B H13B 0.9300 ?
C14B C15B 1.373(3) ?
C14B H14B 0.9300 ?
C15B C16B 1.372(3) ?
C15B H15B 0.9300 ?
C16B C17B 1.380(2) ?
C16B H16B 0.9300 ?
C17B H17B 0.9300 ?
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
N1B H1BN O1A 1_565 0.844(19) 2.23(2) 3.0617(18) 167.2(16)
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
C11A C1A C2A C3A 1.1(2)
C1A C2A C3A C9A 1.2(2)
C1A C2A C3A C4A -178.83(14)
C5A O1A C4A C3A -102.58(18)
C5A O1A C4A C7A 20.0(2)
C2A C3A C4A O1A -48.50(18)
C9A C3A C4A O1A 131.52(14)
C2A C3A C4A C7A -166.07(13)
C9A C3A C4A C7A 13.9(2)
C4A O1A C5A C6A 1.9(3)
O1A C5A C6A C7A -22.8(2)
C5A C6A C7A C4A 33.21(18)
C5A C6A C7A C8A 157.52(16)
O1A C4A C7A C6A -33.10(15)
C3A C4A C7A C6A 88.58(14)
O1A C4A C7A C8A -159.90(13)
C3A C4A C7A C8A -38.22(17)
C9A N1A C8A C12A -171.25(13)
C9A N1A C8A C7A -47.25(18)
C6A C7A C8A N1A -64.63(16)
C4A C7A C8A N1A 53.81(16)
C6A C7A C8A C12A 58.18(17)
C4A C7A C8A C12A 176.62(12)
C8A N1A C9A C10A -159.16(15)
C8A N1A C9A C3A 24.1(2)
C2A C3A C9A N1A 174.08(14)
C4A C3A C9A N1A -5.9(2)
C2A C3A C9A C10A -2.7(2)
C4A C3A C9A C10A 177.29(15)
N1A C9A C10A C11A -174.71(16)
C3A C9A C10A C11A 2.1(3)
C9A C10A C11A C1A 0.1(3)
C2A C1A C11A C10A -1.7(3)
N1A C8A C12A C17A -147.76(14)
C7A C8A C12A C17A 90.22(16)
N1A C8A C12A C13A 31.98(19)
C7A C8A C12A C13A -90.04(16)
C17A C12A C13A C14A 1.3(2)
C8A C12A C13A C14A -178.45(14)
C12A C13A C14A C15A -0.7(3)
C13A C14A C15A C16A -0.5(3)
C14A C15A C16A C17A 1.1(3)
C15A C16A C17A C12A -0.5(2)
C13A C12A C17A C16A -0.7(2)
C8A C12A C17A C16A 179.09(14)
C11B C1B C2B C3B -0.7(3)
C1B C2B C3B C9B -2.2(2)
C1B C2B C3B C4B 177.11(15)
C5B O1B C4B C3B 90.03(16)
C5B O1B C4B C7B -32.06(17)
C2B C3B C4B O1B 44.6(2)
C9B C3B C4B O1B -136.11(14)
C2B C3B C4B C7B 162.17(14)
C9B C3B C4B C7B -18.5(2)
C4B O1B C5B C6B 12.93(19)
O1B C5B C6B C7B 11.23(19)
O1B C4B C7B C6B 37.81(15)
C3B C4B C7B C6B -84.17(15)
O1B C4B C7B C8B 163.83(12)
C3B C4B C7B C8B 41.86(17)
C5B C6B C7B C4B -29.14(17)
C5B C6B C7B C8B -152.64(14)
C9B N1B C8B C12B 167.10(13)
C9B N1B C8B C7B 43.82(18)
C4B C7B C8B N1B -53.87(16)
C6B C7B C8B N1B 63.59(18)
C4B C7B C8B C12B -176.93(12)
C6B C7B C8B C12B -59.47(18)
C8B N1B C9B C10B 162.03(14)
C8B N1B C9B C3B -21.3(2)
C2B C3B C9B N1B -173.23(14)
C4B C3B C9B N1B 7.5(2)
C2B C3B C9B C10B 3.5(2)
C4B C3B C9B C10B -175.81(14)
N1B C9B C10B C11B 174.73(15)
C3B C9B C10B C11B -2.0(2)
C9B C10B C11B C1B -0.9(3)
C2B C1B C11B C10B 2.3(3)
N1B C8B C12B C17B 144.37(14)
C7B C8B C12B C17B -93.35(16)
N1B C8B C12B C13B -38.86(19)
C7B C8B C12B C13B 83.42(17)
C17B C12B C13B C14B 0.3(2)
C8B C12B C13B C14B -176.56(14)
C12B C13B C14B C15B -0.3(3)
C13B C14B C15B C16B 0.5(3)
C14B C15B C16B C17B -0.7(3)
C15B C16B C17B C12B 0.7(3)
C13B C12B C17B C16B -0.5(2)
C8B C12B C17B C16B 176.45(15)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2215547
