#------------------------------------------------------------------------------
#$Date: 2022-05-05 23:52:57 +0200 (jue 05 de may de 2022) $
#$Revision: 275081 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/00/7130061.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_7130061
loop_
_publ_author_name
'Fang, Da-Shu'
'Deng, Jun'
'Zheng, Jianfeng'
'Li, Wei-Dong Z.'
_publ_section_title
;
 A Stereospecific Total Synthesis of dl-Hexahydroapoerysopine
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01892F
_journal_year                    2022
_chemical_formula_sum            'C18 H19 N O4'
_chemical_formula_weight         313.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-10-14 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.192(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.2707(4)
_cell_length_b                   18.5868(5)
_cell_length_c                   16.0997(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3165.39(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15911
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         3.482
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1328
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0610P)²+0.8733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1464
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4528
_reflns_number_total             6460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01892f2.cif
_cod_data_source_block           fds-20181130-xy
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130061
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49870(16) 0.22717(8) 0.88081(10) 0.0657(4) Uani 1 1 d . . . . .
O3 O 0.79103(14) 0.42125(9) 0.51293(11) 0.0668(4) Uani 1 1 d . . . . .
N2 N 0.34727(15) 0.85044(8) 0.91019(10) 0.0448(4) Uani 1 1 d . . . . .
O7 O 0.21101(14) 0.83640(9) 0.98645(11) 0.0682(5) Uani 1 1 d . . . . .
O6 O 0.51954(17) 0.85247(9) 0.58676(11) 0.0786(5) Uani 1 1 d . . . . .
N1 N 0.66197(15) 0.40014(9) 0.59334(11) 0.0486(4) Uani 1 1 d . . . . .
O2 O 0.4933(2) 0.36177(9) 0.91498(12) 0.0906(6) Uani 1 1 d . . . . .
O5 O 0.4270(2) 0.98026(9) 0.56551(12) 0.0893(6) Uani 1 1 d . . . . .
O8 O 0.4987(2) 0.59179(9) 0.86072(13) 0.0912(6) Uani 1 1 d . . . . .
O4 O 0.6063(2) 0.65232(9) 0.71883(14) 0.0986(7) Uani 1 1 d . . . . .
C6 C 0.59544(18) 0.37456(10) 0.72083(13) 0.0439(4) Uani 1 1 d . . . . .
C24 C 0.40655(17) 0.85923(10) 0.77696(12) 0.0402(4) Uani 1 1 d . . . . .
C5 C 0.60085(18) 0.30199(10) 0.70278(13) 0.0461(5) Uani 1 1 d . . . . .
C30 C 0.52467(18) 0.77977(11) 0.90429(13) 0.0450(5) Uani 1 1 d . . . . .
H30 H 0.5857 0.8116 0.9384 0.054 Uiso 1 1 calc R U . . .
C29 C 0.39698(17) 0.81008(10) 0.85072(12) 0.0400(4) Uani 1 1 d . . . . .
C23 C 0.36122(18) 0.92910(10) 0.76704(13) 0.0453(5) Uani 1 1 d . . . . .
C4 C 0.57100(19) 0.25165(10) 0.75746(14) 0.0492(5) Uani 1 1 d . . . . .
H4 H 0.5759 0.2029 0.7463 0.059 Uiso 1 1 calc R U . . .
C25 C 0.46213(18) 0.83259(10) 0.71745(13) 0.0462(5) Uani 1 1 d . . . . .
H25 H 0.4961 0.7864 0.7254 0.055 Uiso 1 1 calc R U . . .
C3 C 0.53474(19) 0.27232(11) 0.82701(13) 0.0492(5) Uani 1 1 d . . . . .
C11 C 0.62679(17) 0.43287(10) 0.66487(12) 0.0432(4) Uani 1 1 d . . . . .
C18 C 0.75215(19) 0.43635(11) 0.57339(15) 0.0516(5) Uani 1 1 d . . . . .
C34 C 0.29776(19) 0.74922(11) 0.81903(14) 0.0496(5) Uani 1 1 d . . . . .
H34 H 0.2260 0.7673 0.7693 0.060 Uiso 1 1 calc R U . . .
C36 C 0.26541(19) 0.81269(12) 0.93799(14) 0.0510(5) Uani 1 1 d . . . . .
C26 C 0.4673(2) 0.87362(11) 0.64756(14) 0.0523(5) Uani 1 1 d . . . . .
C12 C 0.51220(19) 0.47990(12) 0.62433(13) 0.0504(5) Uani 1 1 d . . . . .
H12 H 0.4413 0.4594 0.5826 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3682(2) 0.92725(10) 0.92257(14) 0.0521(5) Uani 1 1 d . . . . .
H28A H 0.4581 0.9375 0.9464 0.062 Uiso 1 1 calc R U . . .
H28B H 0.3294 0.9454 0.9636 0.062 Uiso 1 1 calc R U . . .
C10 C 0.6062(2) 0.33252(11) 0.55383(14) 0.0536(5) Uani 1 1 d . . . . .
H10A H 0.6404 0.3182 0.5087 0.064 Uiso 1 1 calc R U . . .
H10B H 0.5154 0.3378 0.5263 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5586(2) 0.39560(11) 0.79161(13) 0.0522(5) Uani 1 1 d . . . . .
H7 H 0.5540 0.4443 0.8033 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3672(2) 0.97023(11) 0.69613(14) 0.0547(5) Uani 1 1 d . . . . .
H22 H 0.3366 1.0171 0.6895 0.066 Uiso 1 1 calc R U . . .
C21 C 0.4171(2) 0.94347(12) 0.63599(14) 0.0572(6) Uani 1 1 d . . . . .
C9 C 0.6359(2) 0.27601(11) 0.62548(14) 0.0559(5) Uani 1 1 d . . . . .
H9A H 0.5895 0.2323 0.6017 0.067 Uiso 1 1 calc R U . . .
H9B H 0.7255 0.2648 0.6455 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5290(2) 0.34543(11) 0.84445(14) 0.0554(5) Uani 1 1 d . . . . .
C31 C 0.5561(2) 0.71048(12) 0.90621(15) 0.0555(6) Uani 1 1 d . . . . .
H31 H 0.6363 0.6965 0.9429 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2549(2) 0.73892(12) 0.89871(15) 0.0561(6) Uani 1 1 d . . . . .
H35A H 0.1684 0.7216 0.8802 0.067 Uiso 1 1 calc R U . . .
H35B H 0.3093 0.7052 0.9407 0.067 Uiso 1 1 calc R U . . .
C20 C 0.5992(2) 0.79280(12) 0.60526(15) 0.0618(6) Uani 1 1 d . . . . .
H20A H 0.6340 0.7867 0.5590 0.093 Uiso 1 1 calc R U . . .
H20B H 0.5521 0.7506 0.6088 0.093 Uiso 1 1 calc R U . . .
H20C H 0.6666 0.7999 0.6607 0.093 Uiso 1 1 calc R U . . .
C27 C 0.3097(2) 0.96268(11) 0.83322(14) 0.0562(6) Uani 1 1 d . . . . .
H27A H 0.3285 1.0138 0.8382 0.067 Uiso 1 1 calc R U . . .
H27B H 0.2186 0.9569 0.8129 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7457(2) 0.47828(11) 0.71256(14) 0.0536(5) Uani 1 1 d . . . . .
H16 H 0.8083 0.4474 0.7549 0.064 Uiso 1 1 calc R U . . .
C17 C 0.7942(2) 0.49744(12) 0.63754(16) 0.0602(6) Uani 1 1 d . . . . .
H17A H 0.7580 0.5425 0.6099 0.072 Uiso 1 1 calc R U . . .
H17B H 0.8856 0.5016 0.6595 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4707(2) 0.65567(12) 0.85364(15) 0.0617(6) Uani 1 1 d . . . . .
C13 C 0.5062(2) 0.54902(13) 0.64455(16) 0.0619(6) Uani 1 1 d . . . . .
H13 H 0.4315 0.5739 0.6166 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3474(2) 0.68143(11) 0.78928(16) 0.0637(6) Uani 1 1 d . . . . .
H33A H 0.2851 0.6435 0.7803 0.076 Uiso 1 1 calc R U . . .
H33B H 0.3577 0.6907 0.7329 0.076 Uiso 1 1 calc R U . . .
C15 C 0.7217(2) 0.54347(12) 0.76200(16) 0.0670(6) Uani 1 1 d . . . . .
H15A H 0.7078 0.5272 0.8151 0.080 Uiso 1 1 calc R U . . .
H15B H 0.7964 0.5737 0.7800 0.080 Uiso 1 1 calc R U . . .
C1 C 0.4978(3) 0.15243(12) 0.86361(17) 0.0745(7) Uani 1 1 d . . . . .
H1A H 0.4469 0.1433 0.8031 0.112 Uiso 1 1 calc R U . . .
H1B H 0.4632 0.1271 0.9019 0.112 Uiso 1 1 calc R U . . .
H1C H 0.5826 0.1362 0.8741 0.112 Uiso 1 1 calc R U . . .
C14 C 0.6106(3) 0.58730(12) 0.70807(17) 0.0657(7) Uani 1 1 d . . . . .
C2 C 0.4572(4) 0.42926(17) 0.9244(2) 0.1118(13) Uani 1 1 d . . . . .
H2A H 0.3946 0.4448 0.8700 0.168 Uiso 1 1 calc R U . . .
H2B H 0.5291 0.4607 0.9390 0.168 Uiso 1 1 calc R U . . .
H2C H 0.4222 0.4305 0.9709 0.168 Uiso 1 1 calc R U . . .
C19 C 0.3794(4) 1.05119(17) 0.5514(3) 0.1244(15) Uani 1 1 d . . . . .
H19A H 0.3913 1.0707 0.4996 0.187 Uiso 1 1 calc R U . . .
H19B H 0.4236 1.0804 0.6017 0.187 Uiso 1 1 calc R U . . .
H19C H 0.2909 1.0508 0.5431 0.187 Uiso 1 1 calc R 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 0.0000 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
C3 O1 C1 117.57(17) . . ?
C36 N2 C28 124.26(16) . . ?
C36 N2 C29 114.04(16) . . ?
C28 N2 C29 120.74(14) . . ?
C26 O6 C20 118.86(16) . . ?
C18 N1 C10 125.24(17) . . ?
C18 N1 C11 114.14(17) . . ?
C10 N1 C11 120.53(14) . . ?
C2 O2 C8 119.33(18) . . ?
C21 O5 C19 117.87(18) . . ?
C5 C6 C7 119.39(17) . . ?
C5 C6 C11 122.10(17) . . ?
C7 C6 C11 118.50(17) . . ?
C23 C24 C25 119.09(16) . . ?
C23 C24 C29 121.80(15) . . ?
C25 C24 C29 119.11(16) . . ?
C6 C5 C4 118.70(18) . . ?
C6 C5 C9 121.84(17) . . ?
C4 C5 C9 119.46(18) . . ?
C31 C30 C29 124.6(2) . . ?
C31 C30 H30 117.7 . . ?
C29 C30 H30 117.7 . . ?
N2 C29 C30 108.71(15) . . ?
N2 C29 C24 110.19(14) . . ?
C30 C29 C24 110.95(14) . . ?
N2 C29 C34 101.13(13) . . ?
C30 C29 C34 110.70(15) . . ?
C24 C29 C34 114.63(15) . . ?
C24 C23 C22 119.21(17) . . ?
C24 C23 C27 121.46(16) . . ?
C22 C23 C27 119.30(17) . . ?
C3 C4 C5 121.91(18) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C26 C25 C24 121.14(17) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
O1 C3 C4 125.68(19) . . ?
O1 C3 C8 115.29(18) . . ?
C4 C3 C8 118.99(18) . . ?
N1 C11 C12 108.81(15) . . ?
N1 C11 C6 110.36(15) . . ?
C12 C11 C6 109.19(15) . . ?
N1 C11 C16 101.11(14) . . ?
C12 C11 C16 111.38(16) . . ?
C6 C11 C16 115.61(16) . . ?
O3 C18 N1 125.4(2) . . ?
O3 C18 C17 127.19(19) . . ?
N1 C18 C17 107.44(18) . . ?
C33 C34 C35 114.66(17) . . ?
C33 C34 C29 113.99(17) . . ?
C35 C34 C29 102.49(16) . . ?
C33 C34 H34 108.5 . . ?
C35 C34 H34 108.5 . . ?
C29 C34 H34 108.5 . . ?
O7 C36 N2 124.8(2) . . ?
O7 C36 C35 127.77(18) . . ?
N2 C36 C35 107.41(16) . . ?
O6 C26 C25 125.29(18) . . ?
O6 C26 C21 115.23(17) . . ?
C25 C26 C21 119.48(17) . . ?
C13 C12 C11 124.1(2) . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
N2 C28 C27 107.55(17) . . ?
N2 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
N2 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
N1 C10 C9 108.63(17) . . ?
N1 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C8 C7 C6 121.16(18) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C21 C22 C23 121.83(18) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
O5 C21 C22 125.32(19) . . ?
O5 C21 C26 115.47(18) . . ?
C22 C21 C26 119.17(17) . . ?
C5 C9 C10 110.80(17) . . ?
C5 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
O2 C8 C7 124.55(19) . . ?
O2 C8 C3 115.62(18) . . ?
C7 C8 C3 119.83(18) . . ?
C30 C31 C32 123.1(2) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C36 C35 C34 103.73(16) . . ?
C36 C35 H35A 111.0 . . ?
C34 C35 H35A 111.0 . . ?
C36 C35 H35B 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C27 C23 110.05(16) . . ?
C28 C27 H27A 109.6 . . ?
C23 C27 H27A 109.6 . . ?
C28 C27 H27B 109.6 . . ?
C23 C27 H27B 109.6 . . ?
H27A C27 H27B 108.2 . . ?
C15 C16 C17 113.79(18) . . ?
C15 C16 C11 114.45(17) . . ?
C17 C16 C11 102.71(17) . . ?
C15 C16 H16 108.5 . . ?
C17 C16 H16 108.5 . . ?
C11 C16 H16 108.5 . . ?
C18 C17 C16 104.69(16) . . ?
C18 C17 H17A 110.8 . . ?
C16 C17 H17A 110.8 . . ?
C18 C17 H17B 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
O8 C32 C31 121.9(2) . . ?
O8 C32 C33 121.5(2) . . ?
C31 C32 C33 116.62(19) . . ?
C12 C13 C14 123.2(2) . . ?
C12 C13 H13 118.4 . . ?
C14 C13 H13 118.4 . . ?
C32 C33 C34 113.67(19) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C14 C15 C16 113.2(2) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O4 C14 C13 121.4(3) . . ?
O4 C14 C15 121.5(3) . . ?
C13 C14 C15 117.06(19) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 C3 1.365(2) . ?
O1 C1 1.416(3) . ?
O3 C18 1.230(2) . ?
N2 C36 1.352(2) . ?
N2 C28 1.449(2) . ?
N2 C29 1.471(2) . ?
O7 C36 1.229(2) . ?
O6 C26 1.363(2) . ?
O6 C20 1.393(2) . ?
N1 C18 1.347(2) . ?
N1 C10 1.450(3) . ?
N1 C11 1.473(2) . ?
O2 C2 1.343(3) . ?
O2 C8 1.364(2) . ?
O5 C21 1.362(2) . ?
O5 C19 1.412(3) . ?
O8 C32 1.224(3) . ?
O4 C14 1.224(3) . ?
C6 C5 1.385(3) . ?
C6 C7 1.396(3) . ?
C6 C11 1.527(2) . ?
C24 C23 1.384(2) . ?
C24 C25 1.403(2) . ?
C24 C29 1.531(2) . ?
C5 C4 1.403(3) . ?
C5 C9 1.509(3) . ?
C30 C31 1.333(3) . ?
C30 C29 1.509(3) . ?
C30 H30 0.9300 . ?
C29 C34 1.548(3) . ?
C23 C22 1.395(3) . ?
C23 C27 1.513(3) . ?
C4 C3 1.373(3) . ?
C4 H4 0.9300 . ?
C25 C26 1.377(3) . ?
C25 H25 0.9300 . ?
C3 C8 1.393(3) . ?
C11 C12 1.509(3) . ?
C11 C16 1.545(3) . ?
C18 C17 1.498(3) . ?
C34 C33 1.522(3) . ?
C34 C35 1.531(3) . ?
C34 H34 0.9800 . ?
C36 C35 1.497(3) . ?
C26 C21 1.403(3) . ?
C12 C13 1.333(3) . ?
C12 H12 0.9300 . ?
C28 C27 1.511(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C10 C9 1.510(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C7 C8 1.379(3) . ?
C7 H7 0.9300 . ?
C22 C21 1.370(3) . ?
C22 H22 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C31 C32 1.455(3) . ?
C31 H31 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C16 C15 1.524(3) . ?
C16 C17 1.530(3) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C32 C33 1.497(3) . ?
C13 C14 1.451(4) . ?
C13 H13 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C15 C14 1.495(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
