#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/97/2229795.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_2229795
loop_
_publ_author_name
'Kim, Moon-Hwan'
'Park, Hee-Moon'
'Kim, Chong-Hyeak'
_publ_section_title
;
 Methyl
 9-diethylamino-2,2-bis(4-methoxyphenyl)-2H-benzo[h]chromene-5-carboxylate
;
_journal_coeditor_code           PK2310
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o980
_journal_paper_doi               10.1107/S160053681101049X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C31 H29 N O5'
_chemical_formula_moiety         'C31 H29 N O5'
_chemical_formula_sum            'C31 H29 N O5'
_chemical_formula_weight         495.55
_chemical_name_systematic
;
Methyl
9-diethylamino-2,2-bis(4-methoxyphenyl)-2H-benzo[h]chromene-
5-carboxylate
;
_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
_cell_angle_alpha                93.8600(10)
_cell_angle_beta                 112.3340(10)
_cell_angle_gamma                93.4840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.89230(10)
_cell_length_b                   10.95350(10)
_cell_length_c                   12.1720(2)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.24
_cell_volume                     1211.86(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22031
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0395
_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)+(0.0551P)²+0.4305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                5207
_reflns_number_total             6075
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            pk2310.cif
_cod_data_source_block           I
_cod_original_cell_volume        1211.85(3)
_cod_database_code               2229795
_cod_database_fobs_code          2229795
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_disorder_assembly
_atom_site_disorder_group
O O1 0.76711(8) 0.30077(7) 0.13618(7) 0.01516(16) Uani d . 1 . .
C C2 0.85589(11) 0.20946(10) 0.20221(9) 0.0146(2) Uani d . 1 . .
C C3 0.87855(11) 0.11475(10) 0.11607(10) 0.0160(2) Uani d . 1 . .
H H3A 0.8917 0.0346 0.1359 0.019 Uiso calc R 1 . .
C C4 0.87987(12) 0.14469(10) 0.01194(10) 0.0166(2) Uani d . 1 . .
H H4A 0.8955 0.0858 -0.0396 0.020 Uiso calc R 1 . .
C C5 0.88292(11) 0.31985(10) -0.11883(9) 0.0150(2) Uani d . 1 . .
C C6 0.85247(11) 0.43872(10) -0.14310(10) 0.0157(2) Uani d . 1 . .
H H6A 0.8712 0.4709 -0.2052 0.019 Uiso calc R 1 . .
C C7 0.76333(12) 0.63497(10) -0.10014(10) 0.0168(2) Uani d . 1 . .
H H7A 0.7844 0.6683 -0.1607 0.020 Uiso calc R 1 . .
C C8 0.70393(12) 0.70498(10) -0.03624(10) 0.0178(2) Uani d . 1 . .
H H8A 0.6867 0.7854 -0.0533 0.021 Uiso calc R 1 . .
C C9 0.66750(12) 0.65696(10) 0.05674(10) 0.0176(2) Uani d . 1 . .
C C10 0.70099(12) 0.53750(10) 0.08386(10) 0.0161(2) Uani d . 1 . .
H H10A 0.6810 0.5051 0.1454 0.019 Uiso calc R 1 . .
C C11 0.85677(11) 0.27014(10) -0.02134(9) 0.0146(2) Uani d . 1 . .
C C12 0.80112(11) 0.34390(10) 0.04496(9) 0.0144(2) Uani d . 1 . .
C C13 0.79380(11) 0.51228(10) -0.07627(9) 0.0150(2) Uani d . 1 . .
C C14 0.76453(11) 0.46558(10) 0.01930(9) 0.0143(2) Uani d . 1 . .
C C15 0.76705(11) 0.14752(10) 0.26565(9) 0.0146(2) Uani d . 1 . .
C C16 0.82776(12) 0.05611(10) 0.33973(10) 0.0171(2) Uani d . 1 . .
H H16A 0.9253 0.0419 0.3577 0.020 Uiso calc R 1 . .
C C17 0.74499(12) -0.01354(10) 0.38671(10) 0.0169(2) Uani d . 1 . .
H H17A 0.7872 -0.0735 0.4363 0.020 Uiso calc R 1 . .
C C18 0.59832(12) 0.00633(10) 0.35958(9) 0.0152(2) Uani d . 1 . .
C C19 0.53879(12) 0.10179(10) 0.29232(10) 0.0167(2) Uani d . 1 . .
H H19A 0.4431 0.1191 0.2783 0.020 Uiso calc R 1 . .
C C20 0.62394(12) 0.17146(10) 0.24595(9) 0.0158(2) Uani d . 1 . .
H H20A 0.5839 0.2352 0.2009 0.019 Uiso calc R 1 . .
O O21 0.52207(8) -0.07485(7) 0.40074(7) 0.01794(17) Uani d . 1 . .
C C22 0.36555(12) -0.07890(11) 0.34952(11) 0.0211(2) Uani d . 1 . .
H H22A 0.3245 -0.1387 0.3851 0.032 Uiso calc R 1 . .
H H22B 0.3311 -0.1011 0.2651 0.032 Uiso calc R 1 . .
H H22C 0.3360 0.0005 0.3640 0.032 Uiso calc R 1 . .
C C23 1.00119(11) 0.27358(10) 0.29325(9) 0.0149(2) Uani d . 1 . .
C C24 1.12940(12) 0.21328(10) 0.33087(10) 0.0170(2) Uani d . 1 . .
H H24A 1.1278 0.1341 0.2973 0.020 Uiso calc R 1 . .
C C25 1.25908(12) 0.26982(10) 0.41753(10) 0.0181(2) Uani d . 1 . .
H H25A 1.3431 0.2281 0.4424 0.022 Uiso calc R 1 . .
C C26 1.26337(12) 0.38915(10) 0.46725(10) 0.0171(2) Uani d . 1 . .
C C27 1.13676(12) 0.45073(10) 0.43051(10) 0.0182(2) Uani d . 1 . .
H H27A 1.1387 0.5303 0.4633 0.022 Uiso calc R 1 . .
C C28 1.00713(12) 0.39214(10) 0.34431(10) 0.0174(2) Uani d . 1 . .
H H28A 0.9227 0.4334 0.3204 0.021 Uiso calc R 1 . .
O O29 1.39640(9) 0.43746(8) 0.55056(7) 0.02068(18) Uani d . 1 . .
C C30 1.40552(14) 0.56030(12) 0.60149(12) 0.0259(3) Uani d . 1 . .
H H30A 1.5036 0.5838 0.6583 0.039 Uiso calc R 1 . .
H H30B 1.3381 0.5650 0.6409 0.039 Uiso calc R 1 . .
H H30C 1.3810 0.6148 0.5396 0.039 Uiso calc R 1 . .
C C31 0.94328(11) 0.24645(10) -0.19365(10) 0.0161(2) Uani d . 1 . .
O O32 0.97530(10) 0.14182(8) -0.18347(8) 0.0256(2) Uani d . 1 . .
O O33 0.95645(10) 0.30908(8) -0.28129(7) 0.02223(19) Uani d . 1 . .
C C34 1.01776(14) 0.24406(12) -0.35540(11) 0.0252(3) Uani d . 1 . .
H H34A 1.0232 0.2948 -0.4152 0.038 Uiso calc R 1 . .
H H34B 0.9565 0.1696 -0.3933 0.038 Uiso calc R 1 . .
H H34C 1.1145 0.2244 -0.3071 0.038 Uiso calc R 1 . .
N N35 0.60408(13) 0.72739(10) 0.11748(10) 0.0270(2) Uani d . 1 . .
C C36 0.55830(14) 0.84722(11) 0.08327(11) 0.0223(2) Uani d . 1 . .
H H36A 0.6429 0.9023 0.0950 0.033 Uiso calc R 1 . .
H H36B 0.5084 0.8789 0.1315 0.033 Uiso calc R 1 . .
H H36C 0.4933 0.8398 0.0007 0.033 Uiso calc R 1 . .
C C37 0.56895(14) 0.67773(11) 0.21202(11) 0.0241(3) Uani d . 1 . .
H H37A 0.5018 0.6052 0.1801 0.036 Uiso calc R 1 . .
H H37B 0.5246 0.7379 0.2450 0.036 Uiso calc R 1 . .
H H37C 0.6572 0.6573 0.2734 0.036 Uiso calc R 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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C12 O1 C2 . . 116.99(8) ?
O1 C2 C3 . . 109.42(8) ?
O1 C2 C15 . . 105.97(8) ?
C3 C2 C15 . . 109.14(8) ?
O1 C2 C23 . . 109.16(8) ?
C3 C2 C23 . . 112.37(9) ?
C15 C2 C23 . . 110.58(8) ?
C4 C3 C2 . . 120.87(10) ?
C4 C3 H3A . . 119.6 ?
C2 C3 H3A . . 119.6 ?
C3 C4 C11 . . 120.16(10) ?
C3 C4 H4A . . 119.9 ?
C11 C4 H4A . . 119.9 ?
C6 C5 C11 . . 119.51(10) ?
C6 C5 C31 . . 118.98(10) ?
C11 C5 C31 . . 121.51(9) ?
C5 C6 C13 . . 121.62(10) ?
C5 C6 H6A . . 119.2 ?
C13 C6 H6A . . 119.2 ?
C8 C7 C13 . . 121.52(10) ?
C8 C7 H7A . . 119.2 ?
C13 C7 H7A . . 119.2 ?
C7 C8 C9 . . 121.28(10) ?
C7 C8 H8A . . 119.4 ?
C9 C8 H8A . . 119.4 ?
N35 C9 C10 . . 121.68(10) ?
N35 C9 C8 . . 120.42(10) ?
C10 C9 C8 . . 117.90(10) ?
C9 C10 C14 . . 120.94(10) ?
C9 C10 H10A . . 119.5 ?
C14 C10 H10A . . 119.5 ?
C12 C11 C5 . . 118.40(10) ?
C12 C11 C4 . . 116.34(9) ?
C5 C11 C4 . . 125.22(10) ?
O1 C12 C11 . . 121.65(9) ?
O1 C12 C14 . . 115.09(9) ?
C11 C12 C14 . . 123.10(10) ?
C6 C13 C7 . . 121.91(10) ?
C6 C13 C14 . . 120.37(10) ?
C7 C13 C14 . . 117.72(10) ?
C10 C14 C13 . . 120.55(10) ?
C10 C14 C12 . . 122.51(10) ?
C13 C14 C12 . . 116.94(10) ?
C20 C15 C16 . . 118.16(10) ?
C20 C15 C2 . . 122.70(9) ?
C16 C15 C2 . . 118.96(9) ?
C17 C16 C15 . . 121.08(10) ?
C17 C16 H16A . . 119.5 ?
C15 C16 H16A . . 119.5 ?
C16 C17 C18 . . 119.93(10) ?
C16 C17 H17A . . 120.0 ?
C18 C17 H17A . . 120.0 ?
O21 C18 C19 . . 124.78(10) ?
O21 C18 C17 . . 115.47(9) ?
C19 C18 C17 . . 119.74(10) ?
C18 C19 C20 . . 119.46(10) ?
C18 C19 H19A . . 120.3 ?
C20 C19 H19A . . 120.3 ?
C15 C20 C19 . . 121.37(10) ?
C15 C20 H20A . . 119.3 ?
C19 C20 H20A . . 119.3 ?
C18 O21 C22 . . 117.02(8) ?
O21 C22 H22A . . 109.5 ?
O21 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O21 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C28 C23 C24 . . 118.21(10) ?
C28 C23 C2 . . 120.43(9) ?
C24 C23 C2 . . 121.30(10) ?
C25 C24 C23 . . 121.02(10) ?
C25 C24 H24A . . 119.5 ?
C23 C24 H24A . . 119.5 ?
C24 C25 C26 . . 120.02(10) ?
C24 C25 H25A . . 120.0 ?
C26 C25 H25A . . 120.0 ?
O29 C26 C27 . . 124.62(10) ?
O29 C26 C25 . . 115.66(10) ?
C27 C26 C25 . . 119.71(10) ?
C26 C27 C28 . . 119.52(10) ?
C26 C27 H27A . . 120.2 ?
C28 C27 H27A . . 120.2 ?
C23 C28 C27 . . 121.51(10) ?
C23 C28 H28A . . 119.2 ?
C27 C28 H28A . . 119.2 ?
C26 O29 C30 . . 117.17(9) ?
O29 C30 H30A . . 109.5 ?
O29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
O29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
O32 C31 O33 . . 121.29(10) ?
O32 C31 C5 . . 126.67(10) ?
O33 C31 C5 . . 112.01(9) ?
C31 O33 C34 . . 114.80(9) ?
O33 C34 H34A . . 109.5 ?
O33 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
O33 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
C9 N35 C36 . . 121.78(10) ?
C9 N35 C37 . . 119.72(10) ?
C36 N35 C37 . . 118.27(10) ?
N35 C36 H36A . . 109.5 ?
N35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
N35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
N35 C37 H37A . . 109.5 ?
N35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
N35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C12 . 1.3800(12) ?
O1 C2 . 1.4478(12) ?
C2 C3 . 1.5120(15) ?
C2 C15 . 1.5306(14) ?
C2 C23 . 1.5327(14) ?
C3 C4 . 1.3350(15) ?
C3 H3A . 0.9300 ?
C4 C11 . 1.4654(15) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.3802(15) ?
C5 C11 . 1.4404(14) ?
C5 C31 . 1.4851(15) ?
C6 C13 . 1.4054(15) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.3638(16) ?
C7 C13 . 1.4200(15) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.4333(15) ?
C8 H8A . 0.9300 ?
C9 N35 . 1.3675(15) ?
C9 C10 . 1.3995(15) ?
C10 C14 . 1.4090(15) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.3824(15) ?
C12 C14 . 1.4261(14) ?
C13 C14 . 1.4202(14) ?
C15 C20 . 1.3879(15) ?
C15 C16 . 1.3998(15) ?
C16 C17 . 1.3849(15) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.3948(15) ?
C17 H17A . 0.9300 ?
C18 O21 . 1.3698(13) ?
C18 C19 . 1.3908(15) ?
C19 C20 . 1.3970(15) ?
C19 H19A . 0.9300 ?
C20 H20A . 0.9300 ?
O21 C22 . 1.4291(13) ?
C22 H22A . 0.9600 ?
C22 H22B . 0.9600 ?
C22 H22C . 0.9600 ?
C23 C28 . 1.3894(15) ?
C23 C24 . 1.3984(15) ?
C24 C25 . 1.3889(15) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.3942(16) ?
C25 H25A . 0.9300 ?
C26 O29 . 1.3671(13) ?
C26 C27 . 1.3933(15) ?
C27 C28 . 1.3943(16) ?
C27 H27A . 0.9300 ?
C28 H28A . 0.9300 ?
O29 C30 . 1.4260(15) ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 O32 . 1.2094(14) ?
C31 O33 . 1.3486(13) ?
O33 C34 . 1.4390(14) ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
N35 C36 . 1.4504(15) ?
N35 C37 . 1.4513(15) ?
C36 H36A . 0.9600 ?
C36 H36B . 0.9600 ?
C36 H36C . 0.9600 ?
C37 H37A . 0.9600 ?
C37 H37B . 0.9600 ?
C37 H37C . 0.9600 ?
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
? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C12 O1 C2 C3 . . . . -43.91(11) ?
C12 O1 C2 C15 . . . . -161.45(8) ?
C12 O1 C2 C23 . . . . 79.44(11) ?
O1 C2 C3 C4 . . . . 29.20(13) ?
C15 C2 C3 C4 . . . . 144.74(10) ?
C23 C2 C3 C4 . . . . -92.22(12) ?
C2 C3 C4 C11 . . . . -1.02(16) ?
C11 C5 C6 C13 . . . . -1.19(16) ?
C31 C5 C6 C13 . . . . 179.32(9) ?
C13 C7 C8 C9 . . . . -0.99(17) ?
C7 C8 C9 N35 . . . . -178.09(11) ?
C7 C8 C9 C10 . . . . 2.88(16) ?
N35 C9 C10 C14 . . . . 179.14(10) ?
C8 C9 C10 C14 . . . . -1.84(16) ?
C6 C5 C11 C12 . . . . 0.19(15) ?
C31 C5 C11 C12 . . . . 179.67(9) ?
C6 C5 C11 C4 . . . . 178.05(10) ?
C31 C5 C11 C4 . . . . -2.48(16) ?
C3 C4 C11 C12 . . . . -14.54(15) ?
C3 C4 C11 C5 . . . . 167.56(10) ?
C2 O1 C12 C11 . . . . 32.06(13) ?
C2 O1 C12 C14 . . . . -152.36(9) ?
C5 C11 C12 O1 . . . . 177.05(9) ?
C4 C11 C12 O1 . . . . -1.00(15) ?
C5 C11 C12 C14 . . . . 1.82(15) ?
C4 C11 C12 C14 . . . . -176.23(9) ?
C5 C6 C13 C7 . . . . 179.48(10) ?
C5 C6 C13 C14 . . . . 0.22(16) ?
C8 C7 C13 C6 . . . . 178.80(10) ?
C8 C7 C13 C14 . . . . -1.91(16) ?
C9 C10 C14 C13 . . . . -1.04(16) ?
C9 C10 C14 C12 . . . . 179.53(10) ?
C6 C13 C14 C10 . . . . -177.79(9) ?
C7 C13 C14 C10 . . . . 2.91(15) ?
C6 C13 C14 C12 . . . . 1.67(15) ?
C7 C13 C14 C12 . . . . -177.63(9) ?
O1 C12 C14 C10 . . . . 1.21(15) ?
C11 C12 C14 C10 . . . . 176.72(10) ?
O1 C12 C14 C13 . . . . -178.24(8) ?
C11 C12 C14 C13 . . . . -2.73(15) ?
O1 C2 C15 C20 . . . . 6.61(14) ?
C3 C2 C15 C20 . . . . -111.12(11) ?
C23 C2 C15 C20 . . . . 124.78(11) ?
O1 C2 C15 C16 . . . . -178.39(9) ?
C3 C2 C15 C16 . . . . 63.88(12) ?
C23 C2 C15 C16 . . . . -60.22(13) ?
C20 C15 C16 C17 . . . . 3.65(16) ?
C2 C15 C16 C17 . . . . -171.58(10) ?
C15 C16 C17 C18 . . . . 0.51(17) ?
C16 C17 C18 O21 . . . . 173.93(10) ?
C16 C17 C18 C19 . . . . -4.52(16) ?
O21 C18 C19 C20 . . . . -174.01(10) ?
C17 C18 C19 C20 . . . . 4.28(16) ?
C16 C15 C20 C19 . . . . -3.87(16) ?
C2 C15 C20 C19 . . . . 171.16(10) ?
C18 C19 C20 C15 . . . . -0.05(16) ?
C19 C18 O21 C22 . . . . 14.49(15) ?
C17 C18 O21 C22 . . . . -163.87(10) ?
O1 C2 C23 C28 . . . . 31.18(13) ?
C3 C2 C23 C28 . . . . 152.75(10) ?
C15 C2 C23 C28 . . . . -85.02(12) ?
O1 C2 C23 C24 . . . . -151.49(9) ?
C3 C2 C23 C24 . . . . -29.92(13) ?
C15 C2 C23 C24 . . . . 92.30(12) ?
C28 C23 C24 C25 . . . . 0.44(16) ?
C2 C23 C24 C25 . . . . -176.94(10) ?
C23 C24 C25 C26 . . . . -0.89(16) ?
C24 C25 C26 O29 . . . . -179.12(9) ?
C24 C25 C26 C27 . . . . 0.66(16) ?
O29 C26 C27 C28 . . . . 179.75(10) ?
C25 C26 C27 C28 . . . . -0.01(16) ?
C24 C23 C28 C27 . . . . 0.23(16) ?
C2 C23 C28 C27 . . . . 177.64(10) ?
C26 C27 C28 C23 . . . . -0.45(17) ?
C27 C26 O29 C30 . . . . -1.02(16) ?
C25 C26 O29 C30 . . . . 178.75(10) ?
C6 C5 C31 O32 . . . . 179.97(11) ?
C11 C5 C31 O32 . . . . 0.49(17) ?
C6 C5 C31 O33 . . . . -1.79(14) ?
C11 C5 C31 O33 . . . . 178.72(9) ?
O32 C31 O33 C34 . . . . -3.09(16) ?
C5 C31 O33 C34 . . . . 178.57(9) ?
C10 C9 N35 C36 . . . . -174.87(11) ?
C8 C9 N35 C36 . . . . 6.14(18) ?
C10 C9 N35 C37 . . . . -0.52(18) ?
C8 C9 N35 C37 . . . . -179.51(11) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 19446044
