#------------------------------------------------------------------------------
#$Date: 2020-07-14 02:16:44 +0300 (Tue, 14 Jul 2020) $
#$Revision: 254249 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/85/4038574.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_4038574
loop_
_publ_author_name
'Faltracco, Matteo'
'Sukowski, Verena'
'van Druenen, Max'
'Hamlin, Trevor A.'
'Bickelhaupt, F. Matthias'
'Ruijter, Eelco'
_publ_section_title
;
 Diastereoselective Synthesis of β-Lactams by Ligand-Controlled
 Stereodivergent Intramolecular Tsuji-Trost Allylation.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00575
_journal_year                    2020
_chemical_formula_moiety         'C32 H30 N4 O2'
_chemical_formula_sum            'C32 H30 N4 O2'
_chemical_formula_weight         502.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/4
_cell_angle_alpha                90
_cell_angle_beta                 114.645(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.21210(10)
_cell_length_b                   38.9320(5)
_cell_length_c                   8.12810(10)
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.0230
_cell_measurement_theta_min      4.5330
_cell_volume                     2649.57(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            19985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.341
_diffrn_reflns_theta_min         4.543
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.00134(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0446
_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)+(0.0487P)²+1.2904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4679
_reflns_number_total             5384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00575_si_001.cif
_cod_data_source_block           vsi198a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4038574
_shelx_shelxl_version_number     2016/4
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.569
_oxdiff_exptl_absorpt_empirical_full_max 4.830
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.45699(15) 0.30495(3) 0.3286(2) 0.0314(3) Uani 1 1 d . . . . .
N14 N 0.69424(13) 0.38154(3) 0.34267(15) 0.0187(2) Uani 1 1 d . . . . .
H14 H 0.783(2) 0.3684(5) 0.358(3) 0.031(5) Uiso 1 1 d . . . . .
O2 O 0.36343(17) 0.28822(4) 0.5438(3) 0.0636(5) Uani 1 1 d . . . . .
C2 C 0.4601(2) 0.30031(4) 0.4950(3) 0.0369(4) Uani 1 1 d . . . . .
C3 C 0.62768(19) 0.31558(4) 0.5914(2) 0.0283(3) Uani 1 1 d . . . . .
H3 H 0.706158 0.297134 0.642609 0.034 Uiso 1 1 calc R U . . .
C4 C 0.60723(16) 0.32429(4) 0.3909(2) 0.0218(3) Uani 1 1 d . . . . .
C16 C 0.71099(15) 0.44325(3) 0.43459(17) 0.0179(3) Uani 1 1 d . . . . .
C6 C 0.7766(3) 0.34196(6) 0.8897(3) 0.0553(6) Uani 1 1 d . . . . .
H6A H 0.844419 0.323045 0.923455 0.066 Uiso 1 1 calc R U . . .
H6B H 0.792144 0.359904 0.970892 0.066 Uiso 1 1 calc R U . . .
C5 C 0.6584(2) 0.34336(5) 0.7266(2) 0.0380(4) Uani 1 1 d . . . . .
H5 H 0.591870 0.362483 0.695364 0.046 Uiso 1 1 calc R U . . .
C27 C 0.46775(16) 0.45697(4) 0.08122(18) 0.0199(3) Uani 1 1 d . . . . .
H27 H 0.508812 0.474076 0.168362 0.024 Uiso 1 1 calc R U . . .
C7 C 0.73500(16) 0.30667(4) 0.34931(19) 0.0222(3) Uani 1 1 d . . . . .
C22 C 0.54092(15) 0.42493(3) 0.11198(18) 0.0182(3) Uani 1 1 d . . . . .
N8 N 0.86906(14) 0.32409(3) 0.38126(17) 0.0240(3) Uani 1 1 d . . . . .
C13 C 0.57322(15) 0.36316(4) 0.34809(18) 0.0195(3) Uani 1 1 d . . . . .
O13 O 0.44208(11) 0.37418(3) 0.32683(14) 0.0247(2) Uani 1 1 d . . . . .
C9 C 0.98631(18) 0.30775(4) 0.3573(2) 0.0287(3) Uani 1 1 d . . . . .
H9 H 1.080087 0.319504 0.377376 0.034 Uiso 1 1 calc R U . . .
C15 C 0.69442(15) 0.41773(3) 0.28295(18) 0.0180(3) Uani 1 1 d . . . . .
C28 C 0.84122(15) 0.41921(3) 0.23710(18) 0.0185(3) Uani 1 1 d . . . . .
C26 C 0.33379(16) 0.46382(4) -0.07828(19) 0.0229(3) Uani 1 1 d . . . . .
H26 H 0.286482 0.485415 -0.096954 0.028 Uiso 1 1 calc R U . . .
C29 C 0.98720(16) 0.40548(4) 0.35840(18) 0.0201(3) Uani 1 1 d . . . . .
H29 H 0.996606 0.396919 0.469223 0.024 Uiso 1 1 calc R U . . .
C19 C 0.72271(17) 0.49236(4) 0.69211(19) 0.0239(3) Uani 1 1 d . . . . .
H19 H 0.726968 0.508589 0.777961 0.029 Uiso 1 1 calc R U . . .
C20 C 0.61072(16) 0.46619(4) 0.64402(19) 0.0230(3) Uani 1 1 d . . . . .
H20 H 0.538861 0.464982 0.697109 0.028 Uiso 1 1 calc R U . . .
N11 N 0.83846(19) 0.25615(4) 0.2699(3) 0.0479(4) Uani 1 1 d . . . . .
C30 C 1.11793(16) 0.40446(4) 0.31559(19) 0.0224(3) Uani 1 1 d . . . . .
H30 H 1.213068 0.394689 0.396533 0.027 Uiso 1 1 calc R U . . .
C21 C 0.60510(16) 0.44180(4) 0.51721(18) 0.0213(3) Uani 1 1 d . . . . .
H21 H 0.529897 0.424248 0.486779 0.026 Uiso 1 1 calc R U . . .
C31 C 1.10820(17) 0.41790(4) 0.1530(2) 0.0242(3) Uani 1 1 d . . . . .
H31 H 1.195467 0.416885 0.123637 0.029 Uiso 1 1 calc R U . . .
C17 C 0.82190(17) 0.46985(4) 0.4830(2) 0.0239(3) Uani 1 1 d . . . . .
H17 H 0.892901 0.471443 0.428936 0.029 Uiso 1 1 calc R U . . .
C23 C 0.47841(17) 0.39995(4) -0.02218(19) 0.0235(3) Uani 1 1 d . . . . .
H23 H 0.527218 0.378529 -0.005209 0.028 Uiso 1 1 calc R U . . .
C33 C 0.83438(17) 0.43337(4) 0.0770(2) 0.0237(3) Uani 1 1 d . . . . .
H33 H 0.739837 0.443382 -0.003839 0.028 Uiso 1 1 calc R U . . .
C18 C 0.82786(18) 0.49411(4) 0.6114(2) 0.0276(3) Uani 1 1 d . . . . .
H18 H 0.903274 0.511627 0.643094 0.033 Uiso 1 1 calc R U . . .
C25 C 0.27069(17) 0.43857(4) -0.20932(19) 0.0255(3) Uani 1 1 d . . . . .
H25 H 0.180224 0.442949 -0.315046 0.031 Uiso 1 1 calc R U . . .
C32 C 0.96649(18) 0.43284(4) 0.0355(2) 0.0265(3) Uani 1 1 d . . . . .
H32 H 0.959459 0.442590 -0.072013 0.032 Uiso 1 1 calc R U . . .
C24 C 0.34456(18) 0.40659(4) -0.1805(2) 0.0273(3) Uani 1 1 d . . . . .
H24 H 0.303820 0.389552 -0.268058 0.033 Uiso 1 1 calc R U . . .
C12 C 0.7212(2) 0.27264(4) 0.2932(3) 0.0375(4) Uani 1 1 d . . . . .
H12 H 0.626934 0.260905 0.271205 0.045 Uiso 1 1 calc R U . . .
C10 C 0.9715(2) 0.27402(4) 0.3039(3) 0.0400(4) Uani 1 1 d . . . . .
H10 H 1.056498 0.263333 0.291037 0.048 Uiso 1 1 calc R U . . .
C34 C 0.3144(3) 0.30453(8) 0.1674(4) 0.0335(6) Uani 0.669(4) 1 d . . P A 1
H341 H 0.250832 0.324591 0.164248 0.040 Uiso 0.669(4) 1 calc R U P A 1
H342 H 0.252651 0.284282 0.166273 0.040 Uiso 0.669(4) 1 calc R U P A 1
C35 C 0.3495(3) 0.30438(8) 0.0020(4) 0.0386(7) Uani 0.669(4) 1 d . . P A 1
H351 H 0.389286 0.281932 -0.010996 0.046 Uiso 0.669(4) 1 calc R U P A 1
H352 H 0.432087 0.321143 0.017236 0.046 Uiso 0.669(4) 1 calc R U P A 1
C36 C 0.2018(5) 0.31272(11) -0.1674(5) 0.0515(9) Uani 0.669(4) 1 d . . P A 1
H361 H 0.225352 0.310453 -0.271321 0.077 Uiso 0.669(4) 1 calc R U P A 1
H362 H 0.168846 0.335854 -0.160155 0.077 Uiso 0.669(4) 1 calc R U P A 1
H363 H 0.117540 0.297151 -0.178033 0.077 Uiso 0.669(4) 1 calc R U P A 1
C95 C 0.2240(6) 0.32645(14) 0.0307(7) 0.0357(13) Uani 0.331(4) 1 d . . P A 2
H951 H 0.276106 0.348572 0.043819 0.043 Uiso 0.331(4) 1 calc R U P A 2
H952 H 0.154864 0.327551 0.093660 0.043 Uiso 0.331(4) 1 calc R U P A 2
C94 C 0.3468(8) 0.29965(18) 0.1155(9) 0.0335(6) Uani 0.331(4) 1 d . . P A 2
H941 H 0.415510 0.298833 0.052032 0.040 Uiso 0.331(4) 1 calc R U P A 2
H942 H 0.293685 0.277575 0.099004 0.040 Uiso 0.331(4) 1 calc R U P A 2
C96 C 0.1240(9) 0.3196(2) -0.1674(9) 0.0447(16) Uani 0.331(4) 1 d . . P A 2
H961 H 0.045972 0.337540 -0.216297 0.067 Uiso 0.331(4) 1 calc R U P A 2
H962 H 0.070732 0.297932 -0.180982 0.067 Uiso 0.331(4) 1 calc R U P A 2
H963 H 0.191468 0.319113 -0.230872 0.067 Uiso 0.331(4) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C2 N1 C34 123.25(18) . . ?
C2 N1 C4 95.73(13) . . ?
C34 N1 C4 134.58(17) . . ?
C2 N1 C94 142.9(3) . . ?
C4 N1 C94 121.1(3) . . ?
C13 N14 C15 128.97(11) . . ?
C13 N14 H14 113.4(12) . . ?
C15 N14 H14 116.5(12) . . ?
O2 C2 N1 131.8(2) . . ?
O2 C2 C3 134.9(2) . . ?
N1 C2 C3 93.25(12) . . ?
C5 C3 C2 120.20(14) . . ?
C5 C3 C4 120.42(13) . . ?
C2 C3 C4 83.99(12) . . ?
C5 C3 H3 109.9 . . ?
C2 C3 H3 109.9 . . ?
C4 C3 H3 109.9 . . ?
N1 C4 C7 113.51(12) . . ?
N1 C4 C13 110.43(11) . . ?
C7 C4 C13 119.52(11) . . ?
N1 C4 C3 86.33(11) . . ?
C7 C4 C3 111.04(11) . . ?
C13 C4 C3 111.22(11) . . ?
C17 C16 C21 118.13(13) . . ?
C17 C16 C15 121.51(12) . . ?
C21 C16 C15 120.17(12) . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C6 C5 C3 122.48(16) . . ?
C6 C5 H5 118.8 . . ?
C3 C5 H5 118.8 . . ?
C22 C27 C26 120.93(13) . . ?
C22 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
N8 C7 C12 119.90(13) . . ?
N8 C7 C4 117.87(12) . . ?
C12 C7 C4 122.05(13) . . ?
C27 C22 C23 118.31(12) . . ?
C27 C22 C15 121.31(12) . . ?
C23 C22 C15 120.23(12) . . ?
C9 N8 C7 117.90(13) . . ?
O13 C13 N14 126.40(13) . . ?
O13 C13 C4 117.86(12) . . ?
N14 C13 C4 115.71(11) . . ?
N8 C9 C10 121.50(14) . . ?
N8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
N14 C15 C22 109.92(11) . . ?
N14 C15 C16 111.24(10) . . ?
C22 C15 C16 110.62(11) . . ?
N14 C15 C28 103.50(10) . . ?
C22 C15 C28 110.00(10) . . ?
C16 C15 C28 111.35(11) . . ?
C33 C28 C29 117.76(12) . . ?
C33 C28 C15 122.51(12) . . ?
C29 C28 C15 119.72(12) . . ?
C25 C26 C27 120.28(13) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C30 C29 C28 120.92(13) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C18 C19 C20 119.36(13) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 120.41(13) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C10 N11 C12 116.56(15) . . ?
C29 C30 C31 120.65(13) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C20 C21 C16 120.83(13) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C32 C31 C30 118.88(13) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C18 C17 C16 120.80(13) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C24 C23 C22 120.91(13) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C28 C33 C32 121.19(13) . . ?
C28 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C19 C18 C17 120.47(14) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C26 C25 C24 119.09(13) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C31 C32 C33 120.50(13) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C23 C24 C25 120.46(14) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
N11 C12 C7 122.39(15) . . ?
N11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
N11 C10 C9 121.74(15) . . ?
N11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N1 C34 C35 111.3(2) . . ?
N1 C34 H341 109.4 . . ?
C35 C34 H341 109.4 . . ?
N1 C34 H342 109.4 . . ?
C35 C34 H342 109.4 . . ?
H341 C34 H342 108.0 . . ?
C34 C35 C36 111.3(3) . . ?
C34 C35 H351 109.4 . . ?
C36 C35 H351 109.4 . . ?
C34 C35 H352 109.4 . . ?
C36 C35 H352 109.4 . . ?
H351 C35 H352 108.0 . . ?
C35 C36 H361 109.5 . . ?
C35 C36 H362 109.5 . . ?
H361 C36 H362 109.5 . . ?
C35 C36 H363 109.5 . . ?
H361 C36 H363 109.5 . . ?
H362 C36 H363 109.5 . . ?
C94 C95 C96 112.4(5) . . ?
C94 C95 H951 109.1 . . ?
C96 C95 H951 109.1 . . ?
C94 C95 H952 109.1 . . ?
C96 C95 H952 109.1 . . ?
H951 C95 H952 107.9 . . ?
C95 C94 N1 115.2(5) . . ?
C95 C94 H941 108.5 . . ?
N1 C94 H941 108.5 . . ?
C95 C94 H942 108.5 . . ?
N1 C94 H942 108.5 . . ?
H941 C94 H942 107.5 . . ?
C95 C96 H961 109.5 . . ?
C95 C96 H962 109.5 . . ?
H961 C96 H962 109.5 . . ?
C95 C96 H963 109.5 . . ?
H961 C96 H963 109.5 . . ?
H962 C96 H963 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
N1 C2 1.353(2) . ?
N1 C34 1.417(3) . ?
N1 C4 1.4678(17) . ?
N1 C94 1.615(7) . ?
N14 C13 1.3408(17) . ?
N14 C15 1.4906(17) . ?
N14 H14 0.925(19) . ?
O2 C2 1.211(2) . ?
C2 C3 1.530(2) . ?
C3 C5 1.483(2) . ?
C3 C4 1.597(2) . ?
C3 H3 0.9800 . ?
C4 C7 1.5171(19) . ?
C4 C13 1.5552(19) . ?
C16 C17 1.3915(19) . ?
C16 C21 1.3972(18) . ?
C16 C15 1.5402(18) . ?
C6 C5 1.320(3) . ?
C6 H6A 0.9300 . ?
C6 H6B 0.9300 . ?
C5 H5 0.9300 . ?
C27 C22 1.3901(19) . ?
C27 C26 1.3930(19) . ?
C27 H27 0.9300 . ?
C7 N8 1.3361(18) . ?
C7 C12 1.390(2) . ?
C22 C23 1.3938(19) . ?
C22 C15 1.5396(18) . ?
N8 C9 1.3358(19) . ?
C13 O13 1.2243(16) . ?
C9 C10 1.372(2) . ?
C9 H9 0.9300 . ?
C15 C28 1.5464(17) . ?
C28 C33 1.3904(19) . ?
C28 C29 1.4002(19) . ?
C26 C25 1.386(2) . ?
C26 H26 0.9300 . ?
C29 C30 1.3865(19) . ?
C29 H29 0.9300 . ?
C19 C18 1.379(2) . ?
C19 C20 1.385(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9300 . ?
N11 C10 1.334(2) . ?
N11 C12 1.337(2) . ?
C30 C31 1.389(2) . ?
C30 H30 0.9300 . ?
C21 H21 0.9300 . ?
C31 C32 1.384(2) . ?
C31 H31 0.9300 . ?
C17 C18 1.392(2) . ?
C17 H17 0.9300 . ?
C23 C24 1.385(2) . ?
C23 H23 0.9300 . ?
C33 C32 1.392(2) . ?
C33 H33 0.9300 . ?
C18 H18 0.9300 . ?
C25 C24 1.391(2) . ?
C25 H25 0.9300 . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C34 C35 1.508(4) . ?
C34 H341 0.9700 . ?
C34 H342 0.9700 . ?
C35 C36 1.513(4) . ?
C35 H351 0.9700 . ?
C35 H352 0.9700 . ?
C36 H361 0.9600 . ?
C36 H362 0.9600 . ?
C36 H363 0.9600 . ?
C95 C94 1.481(9) . ?
C95 C96 1.508(8) . ?
C95 H951 0.9700 . ?
C95 H952 0.9700 . ?
C94 H941 0.9700 . ?
C94 H942 0.9700 . ?
C96 H961 0.9600 . ?
C96 H962 0.9600 . ?
C96 H963 0.9600 . ?
