#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151891.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_7151891
loop_
_publ_author_name
'Xue, Zhi-Yong'
'Fang, Xin'
'Wang, Chun-Jiang'
_publ_section_title
;
 Asymmetric construction of 3-vinylidene-pyrrolidine derivatives
 containing allene moiety via Ag(I)/TF-BiphamPhos-catalyzed 1,3-dipolar
 cycloaddition of azomethine ylides with diethyl
 2-(3,3-diphenylpropa-1,2-dienylidene) malonate.
;
_journal_issue                   10
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3622
_journal_page_last               3624
_journal_paper_doi               10.1039/c1ob05291h
_journal_volume                  9
_journal_year                    2011
_chemical_absolute_configuration 7R,15R
_chemical_formula_sum            'C40 H36 Br N O7'
_chemical_formula_weight         722.61
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.323(2)
_cell_length_b                   15.987(3)
_cell_length_c                   17.448(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3716.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14410
_diffrn_reflns_theta_full        21.93
_diffrn_reflns_theta_max         21.93
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4470
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0509
_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)+(0.0802P)²+1.6340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                3536
_reflns_number_total             4470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05291h.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               7151891
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
Br1 Br -0.02271(8) 0.90014(5) 0.93983(7) 0.1349(5) Uani 1 1 d . . .
C1 C 0.0306(6) 0.7956(4) 0.9719(4) 0.0767(18) Uani 1 1 d . . .
C2 C -0.0186(5) 0.7239(4) 0.9534(4) 0.0797(18) Uani 1 1 d . . .
H2 H -0.0764 0.7256 0.9236 0.096 Uiso 1 1 calc R . .
C3 C 0.0186(4) 0.6483(3) 0.9795(3) 0.0634(15) Uani 1 1 d . . .
H3 H -0.0170 0.5995 0.9694 0.076 Uiso 1 1 calc R . .
C4 C 0.1074(4) 0.6436(3) 1.0201(3) 0.0515(13) Uani 1 1 d . . .
C5 C 0.1555(5) 0.7177(4) 1.0357(4) 0.0720(17) Uani 1 1 d . . .
H5 H 0.2163 0.7165 1.0619 0.086 Uiso 1 1 calc R . .
C6 C 0.1165(7) 0.7934(4) 1.0138(4) 0.088(2) Uani 1 1 d . . .
H6 H 0.1486 0.8428 1.0275 0.106 Uiso 1 1 calc R . .
C7 C 0.1521(4) 0.5617(3) 1.0465(3) 0.0476(13) Uani 1 1 d . . .
H7 H 0.2186 0.5728 1.0683 0.057 Uiso 1 1 calc R . .
C8 C 0.0773(4) 0.5425(4) 1.1782(3) 0.0599(15) Uani 1 1 d . . .
C9 C 0.1358(5) 0.6147(4) 1.2042(3) 0.0663(16) Uani 1 1 d . . .
C10 C 0.2370(5) 0.6067(5) 1.2178(4) 0.086(2) Uani 1 1 d . . .
H10 H 0.2701 0.5567 1.2074 0.104 Uiso 1 1 calc R . .
C11 C 0.2903(8) 0.6768(8) 1.2482(5) 0.129(3) Uani 1 1 d U . .
H11 H 0.3585 0.6737 1.2589 0.155 Uiso 1 1 calc R . .
C12 C 0.2382(11) 0.7471(7) 1.2608(5) 0.133(3) Uani 1 1 d U . .
H12 H 0.2730 0.7925 1.2807 0.160 Uiso 1 1 calc R . .
C13 C 0.1418(10) 0.7572(6) 1.2472(5) 0.125(3) Uani 1 1 d U . .
H13 H 0.1107 0.8086 1.2551 0.150 Uiso 1 1 calc R . .
C14 C 0.0875(7) 0.6883(5) 1.2206(4) 0.097(2) Uani 1 1 d . . .
H14 H 0.0185 0.6924 1.2139 0.116 Uiso 1 1 calc R . .
C15 C 0.0422(4) 0.4409(3) 1.0763(3) 0.0547(13) Uani 1 1 d . . .
C16 C 0.0696(4) 0.4423(3) 0.9903(3) 0.0498(13) Uani 1 1 d . . .
C17 C -0.0712(4) 0.4464(4) 1.0848(3) 0.0674(16) Uani 1 1 d . . .
C18 C -0.2141(7) 0.5321(7) 1.0783(6) 0.142(4) Uani 1 1 d U . .
H18A H -0.2461 0.4910 1.0466 0.213 Uiso 1 1 calc R . .
H18B H -0.2319 0.5871 1.0607 0.213 Uiso 1 1 calc R . .
H18C H -0.2360 0.5253 1.1304 0.213 Uiso 1 1 calc R . .
C19 C 0.1631(3) 0.4955(3) 0.9825(3) 0.0458(12) Uani 1 1 d . . .
C20 C 0.1804(4) 0.5331(3) 0.9039(3) 0.0543(14) Uani 1 1 d . . .
C21 C 0.2983(7) 0.6122(5) 0.8338(4) 0.103(2) Uani 1 1 d DU . .
H21A H 0.2456 0.6049 0.7961 0.123 Uiso 1 1 calc R . .
H21B H 0.3583 0.5850 0.8146 0.123 Uiso 1 1 calc R . .
C22 C 0.3185(12) 0.7029(7) 0.8441(10) 0.223(6) Uani 1 1 d DU . .
H22A H 0.2631 0.7285 0.8703 0.334 Uiso 1 1 calc R . .
H22B H 0.3269 0.7288 0.7948 0.334 Uiso 1 1 calc R . .
H22C H 0.3786 0.7102 0.8737 0.334 Uiso 1 1 calc R . .
C23 C 0.2563(4) 0.4394(3) 1.0009(3) 0.0568(14) Uani 1 1 d . . .
C24 C 0.3577(5) 0.3314(4) 0.9498(4) 0.091(2) Uani 1 1 d . . .
H24A H 0.3692 0.3147 1.0025 0.109 Uiso 1 1 calc R . .
H24B H 0.3472 0.2812 0.9195 0.109 Uiso 1 1 calc R . .
C25 C 0.4456(6) 0.3766(5) 0.9208(5) 0.103(2) Uani 1 1 d U . .
H25A H 0.4304 0.4000 0.8715 0.155 Uiso 1 1 calc R . .
H25B H 0.5011 0.3387 0.9162 0.155 Uiso 1 1 calc R . .
H25C H 0.4628 0.4206 0.9558 0.155 Uiso 1 1 calc R . .
C26 C 0.0210(4) 0.4024(3) 0.9389(3) 0.0571(13) Uani 1 1 d . . .
C27 C -0.0368(4) 0.3605(4) 0.8912(3) 0.0616(15) Uani 1 1 d . . .
C28 C -0.1263(5) 0.4021(5) 0.8603(4) 0.0787(19) Uani 1 1 d . . .
C29 C -0.1220(6) 0.4845(7) 0.8375(5) 0.119(3) Uani 1 1 d U . .
H29 H -0.0604 0.5119 0.8365 0.143 Uiso 1 1 calc R . .
C30 C -0.2102(9) 0.5284(9) 0.8153(7) 0.166(4) Uani 1 1 d U . .
H30 H -0.2075 0.5849 0.8026 0.200 Uiso 1 1 calc R . .
C31 C -0.2989(9) 0.4858(10) 0.8131(7) 0.152(4) Uani 1 1 d U . .
H31 H -0.3569 0.5135 0.7978 0.182 Uiso 1 1 calc R . .
C32 C -0.3036(8) 0.4100(10) 0.8315(7) 0.154(4) Uani 1 1 d U . .
H32 H -0.3646 0.3821 0.8269 0.185 Uiso 1 1 calc R . .
C33 C -0.2188(7) 0.3654(8) 0.8590(7) 0.143(4) Uani 1 1 d U . .
H33 H -0.2264 0.3107 0.8762 0.171 Uiso 1 1 calc R . .
C34 C -0.0104(5) 0.2713(4) 0.8723(4) 0.0726(18) Uani 1 1 d . . .
C35 C -0.0513(7) 0.2336(6) 0.8073(5) 0.124(3) Uani 1 1 d U . .
H35 H -0.0956 0.2632 0.7763 0.148 Uiso 1 1 calc R . .
C36 C -0.0251(9) 0.1505(7) 0.7888(7) 0.144(4) Uani 1 1 d U . .
H36 H -0.0498 0.1253 0.7446 0.173 Uiso 1 1 calc R . .
C37 C 0.0354(8) 0.1089(6) 0.8357(7) 0.129(3) Uani 1 1 d U . .
H37 H 0.0494 0.0530 0.8255 0.154 Uiso 1 1 calc R . .
C38 C 0.0764(8) 0.1446(6) 0.8967(6) 0.123(3) Uani 1 1 d U . .
H38 H 0.1209 0.1143 0.9270 0.147 Uiso 1 1 calc R . .
C39 C 0.0536(6) 0.2270(4) 0.9158(4) 0.093(2) Uani 1 1 d . . .
H39 H 0.0827 0.2513 0.9588 0.112 Uiso 1 1 calc R . .
C40 C 0.0806(5) 0.3614(4) 1.1170(4) 0.0764(18) Uani 1 1 d . . .
H40A H 0.1523 0.3583 1.1122 0.115 Uiso 1 1 calc R . .
H40B H 0.0507 0.3130 1.0939 0.115 Uiso 1 1 calc R . .
H40C H 0.0627 0.3636 1.1703 0.115 Uiso 1 1 calc R . .
N1 N 0.0918(3) 0.5162(2) 1.1038(2) 0.0485(10) Uani 1 1 d . . .
O1 O 0.0178(3) 0.5055(3) 1.2195(2) 0.0820(12) Uani 1 1 d . . .
O2 O -0.1238(4) 0.3860(3) 1.0951(3) 0.1026(16) Uani 1 1 d . . .
O3 O -0.1047(3) 0.5216(3) 1.0743(3) 0.0874(14) Uani 1 1 d . . .
O4 O 0.1266(3) 0.5272(3) 0.8495(2) 0.0732(12) Uani 1 1 d . . .
O5 O 0.2682(3) 0.5729(3) 0.9052(2) 0.0719(11) Uani 1 1 d . . .
O6 O 0.3073(3) 0.4471(2) 1.0566(2) 0.0710(10) Uani 1 1 d . . .
O7 O 0.2678(3) 0.3848(3) 0.9455(3) 0.0781(12) 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'
Br Br -0.2901 2.4595 '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
C6 C1 C2 120.8(6) . . ?
C6 C1 Br1 119.8(5) . . ?
C2 C1 Br1 119.4(6) . . ?
C1 C2 C3 119.0(6) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 117.0(5) . . ?
C5 C4 C7 120.2(5) . . ?
C3 C4 C7 122.8(5) . . ?
C6 C5 C4 121.9(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C1 C6 C5 119.5(6) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 C4 114.8(4) . . ?
N1 C7 C19 101.8(4) . . ?
C4 C7 C19 114.2(4) . . ?
N1 C7 H7 108.6 . . ?
C4 C7 H7 108.6 . . ?
C19 C7 H7 108.6 . . ?
O1 C8 N1 119.9(5) . . ?
O1 C8 C9 122.8(5) . . ?
N1 C8 C9 117.3(5) . . ?
C14 C9 C10 120.2(7) . . ?
C14 C9 C8 119.5(6) . . ?
C10 C9 C8 120.1(6) . . ?
C9 C10 C11 118.6(9) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 117.5(9) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C13 C12 C11 125.4(10) . . ?
C13 C12 H12 117.3 . . ?
C11 C12 H12 117.3 . . ?
C12 C13 C14 117.9(10) . . ?
C12 C13 H13 121.1 . . ?
C14 C13 H13 121.1 . . ?
C9 C14 C13 120.3(9) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
N1 C15 C17 111.8(5) . . ?
N1 C15 C40 112.2(4) . . ?
C17 C15 C40 109.4(5) . . ?
N1 C15 C16 101.6(4) . . ?
C17 C15 C16 109.2(4) . . ?
C40 C15 C16 112.4(5) . . ?
C26 C16 C19 129.4(5) . . ?
C26 C16 C15 123.7(5) . . ?
C19 C16 C15 106.8(4) . . ?
O2 C17 O3 124.4(6) . . ?
O2 C17 C15 123.0(6) . . ?
O3 C17 C15 112.4(5) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 C20 115.3(4) . . ?
C16 C19 C7 104.0(4) . . ?
C20 C19 C7 113.4(4) . . ?
C16 C19 C23 108.2(4) . . ?
C20 C19 C23 107.0(4) . . ?
C7 C19 C23 108.6(4) . . ?
O4 C20 O5 125.4(5) . . ?
O4 C20 C19 126.7(5) . . ?
O5 C20 C19 107.9(5) . . ?
O5 C21 C22 111.6(9) . . ?
O5 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
O5 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O6 C23 O7 127.0(5) . . ?
O6 C23 C19 124.1(5) . . ?
O7 C23 C19 108.8(5) . . ?
C25 C24 O7 110.3(6) . . ?
C25 C24 H24A 109.6 . . ?
O7 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
O7 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 C27 174.0(6) . . ?
C26 C27 C28 118.4(6) . . ?
C26 C27 C34 119.0(6) . . ?
C28 C27 C34 122.6(6) . . ?
C33 C28 C29 116.3(8) . . ?
C33 C28 C27 123.1(8) . . ?
C29 C28 C27 120.3(6) . . ?
C28 C29 C30 121.1(9) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 118.5(12) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C32 C31 C30 121.2(12) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C31 C32 C33 122.1(13) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C32 120.6(11) . . ?
C28 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C39 C34 C35 118.6(7) . . ?
C39 C34 C27 121.6(6) . . ?
C35 C34 C27 119.8(8) . . ?
C34 C35 C36 119.7(10) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C37 C36 C35 118.7(9) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C38 C37 C36 122.0(10) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 120.7(10) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 120.1(8) . . ?
C34 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C15 C40 H40A 109.5 . . ?
C15 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C15 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C8 N1 C15 120.0(4) . . ?
C8 N1 C7 124.4(4) . . ?
C15 N1 C7 115.6(4) . . ?
C17 O3 C18 116.2(6) . . ?
C20 O5 C21 115.8(5) . . ?
C23 O7 C24 116.4(4) . . ?
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
Br1 C1 1.900(6) . ?
C1 C6 1.358(10) . ?
C1 C2 1.360(9) . ?
C2 C3 1.383(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(8) . ?
C4 C7 1.510(7) . ?
C5 C6 1.371(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.474(6) . ?
C7 C19 1.545(7) . ?
C7 H7 0.9800 . ?
C8 O1 1.225(7) . ?
C8 N1 1.378(7) . ?
C8 C9 1.464(8) . ?
C9 C14 1.372(10) . ?
C9 C10 1.375(9) . ?
C10 C11 1.429(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.339(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.316(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N1 1.455(6) . ?
C15 C17 1.521(8) . ?
C15 C40 1.543(8) . ?
C15 C16 1.544(8) . ?
C16 C26 1.278(7) . ?
C16 C19 1.515(7) . ?
C17 O2 1.206(7) . ?
C17 O3 1.294(7) . ?
C18 O3 1.470(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.516(8) . ?
C19 C23 1.565(7) . ?
C20 O4 1.193(7) . ?
C20 O5 1.333(6) . ?
C21 O5 1.451(7) . ?
C21 C22 1.487(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O6 1.192(6) . ?
C23 O7 1.312(6) . ?
C24 C25 1.466(10) . ?
C24 O7 1.473(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.316(8) . ?
C27 C28 1.469(9) . ?
C27 C34 1.505(9) . ?
C28 C33 1.365(11) . ?
C28 C29 1.378(11) . ?
C29 C30 1.422(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.364(14) . ?
C30 H30 0.9300 . ?
C31 C32 1.256(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.419(15) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.344(9) . ?
C34 C35 1.395(9) . ?
C35 C36 1.412(14) . ?
C35 H35 0.9300 . ?
C36 C37 1.327(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.325(13) . ?
C37 H37 0.9300 . ?
C38 C39 1.392(11) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653501
2 PubChem 53387141
