#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:02:38 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127936.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_7127936
loop_
_publ_author_name
'Cheng, Cang'
'Zuo, Xiang'
'Tu, Dongdong'
'Wan, Bin'
'Zhang, Yanghui'
_publ_section_title
;
 Palladium-catalyzed diastereoselective cross-coupling of two aryl halides
 via C-H activation: synthesis of chiral eight-membered nitrogen
 heterocycles.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2939
_journal_page_last               2942
_journal_paper_doi               10.1039/d1cc00398d
_journal_volume                  57
_journal_year                    2021
_chemical_absolute_configuration rm
_chemical_formula_sum            'C20 H17 N'
_chemical_formula_weight         271.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc26mkdt
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-11-16 deposited with the CCDC.	2021-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.6600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9144(8)
_cell_length_b                   7.7719(4)
_cell_length_c                   22.6944(10)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.78
_cell_measurement_theta_min      4.09
_cell_volume                     2842.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            21990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.496
_diffrn_reflns_theta_min         4.088
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7542
_exptl_transmission_factor_min   0.6810
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
; 
 Flack x determined using 2509 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0383
_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)+(0.0643P)²+1.6409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1009
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                5639
_reflns_number_total             5677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00398d2.cif
_cod_data_source_block           cu_200727c_a
_cod_depositor_comments
'Adding full bibliography for 7127936--7127937.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7127936
_shelx_shelxl_version_number     2018/1
_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. 
;
_shelx_estimated_absorpt_t_min   0.851
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-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_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 0.47232(11) 0.3137(3) 0.21887(8) 0.0183(4) Uani 1 1 d . . . . .
H1 H 0.484895 0.372703 0.259759 0.027 Uiso 1 1 d R U . . .
N2 N 0.48728(11) 0.7152(2) 0.28991(8) 0.0190(4) Uani 1 1 d . . . . .
H2 H 0.467137 0.661707 0.246219 0.029 Uiso 1 1 d R U . . .
C1 C 0.40209(12) 0.3260(3) 0.16794(9) 0.0164(4) Uani 1 1 d . . . . .
C2 C 0.34474(13) 0.4548(3) 0.17091(10) 0.0182(4) Uani 1 1 d . . . . .
H2A H 0.356652 0.524760 0.206866 0.022 Uiso 1 1 calc R U . . .
C3 C 0.27198(13) 0.4837(3) 0.12386(10) 0.0200(4) Uani 1 1 d . . . . .
H3 H 0.234918 0.571796 0.127691 0.024 Uiso 1 1 calc R U . . .
C4 C 0.25343(13) 0.3825(3) 0.07072(10) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.204900 0.403468 0.037104 0.024 Uiso 1 1 calc R U . . .
C5 C 0.30729(12) 0.2508(3) 0.06800(9) 0.0183(4) Uani 1 1 d . . . . .
H5 H 0.293731 0.180135 0.032153 0.022 Uiso 1 1 calc R U . . .
C6 C 0.38124(12) 0.2160(3) 0.11570(9) 0.0162(4) Uani 1 1 d . . . . .
C7 C 0.42546(13) 0.0559(3) 0.10646(9) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.38112(13) -0.0988(3) 0.09847(9) 0.0180(4) Uani 1 1 d . . . . .
H8 H 0.328229 -0.100452 0.104987 0.022 Uiso 1 1 calc R U . . .
C9 C 0.41209(13) -0.2502(3) 0.08128(9) 0.0194(4) Uani 1 1 d . . . . .
H9 H 0.380628 -0.353371 0.076219 0.023 Uiso 1 1 calc R U . . .
C10 C 0.48925(13) -0.2495(3) 0.07158(9) 0.0190(4) Uani 1 1 d . . . . .
H10 H 0.510815 -0.351651 0.059285 0.023 Uiso 1 1 calc R U . . .
C11 C 0.53457(13) -0.0973(3) 0.08011(9) 0.0175(4) Uani 1 1 d . . . . .
H11 H 0.587350 -0.097063 0.073419 0.021 Uiso 1 1 calc R U . . .
C12 C 0.50493(12) 0.0548(3) 0.09817(9) 0.0164(4) Uani 1 1 d . . . . .
C13 C 0.55955(12) 0.2099(3) 0.11013(9) 0.0166(4) Uani 1 1 d . . . . .
C14 C 0.59223(12) 0.2693(3) 0.06394(10) 0.0185(4) Uani 1 1 d . . . . .
H14 H 0.575992 0.215937 0.024424 0.022 Uiso 1 1 calc R U . . .
C15 C 0.64812(13) 0.4056(3) 0.07541(10) 0.0202(4) Uani 1 1 d . . . . .
H15 H 0.668964 0.446942 0.043615 0.024 Uiso 1 1 calc R U . . .
C16 C 0.67328(13) 0.4809(3) 0.13363(11) 0.0218(4) Uani 1 1 d . . . . .
H16 H 0.711902 0.573223 0.141906 0.026 Uiso 1 1 calc R U . . .
C17 C 0.64200(13) 0.4213(3) 0.17965(10) 0.0199(4) Uani 1 1 d . . . . .
H17 H 0.660317 0.472451 0.219513 0.024 Uiso 1 1 calc R U . . .
C18 C 0.58420(12) 0.2877(3) 0.16875(9) 0.0169(4) Uani 1 1 d . . . . .
C19 C 0.54887(13) 0.2237(3) 0.21943(9) 0.0169(4) Uani 1 1 d . . . . .
H19 H 0.535011 0.099045 0.211451 0.020 Uiso 1 1 calc R U . . .
C20 C 0.60958(13) 0.2390(3) 0.28462(10) 0.0211(4) Uani 1 1 d . . . . .
H20A H 0.662369 0.184716 0.285878 0.032 Uiso 1 1 calc R U . . .
H20B H 0.586346 0.181255 0.314035 0.032 Uiso 1 1 calc R U . . .
H20C H 0.618949 0.360745 0.295752 0.032 Uiso 1 1 calc R U . . .
C21 C 0.57016(12) 0.7526(3) 0.29325(9) 0.0165(4) Uani 1 1 d . . . . .
C22 C 0.58393(13) 0.7927(3) 0.23699(9) 0.0183(4) Uani 1 1 d . . . . .
H22 H 0.537711 0.799464 0.200668 0.022 Uiso 1 1 calc R U . . .
C23 C 0.66231(13) 0.8227(3) 0.23248(9) 0.0191(4) Uani 1 1 d . . . . .
H23 H 0.669419 0.852061 0.193765 0.023 Uiso 1 1 calc R U . . .
C24 C 0.73077(13) 0.8098(3) 0.28493(10) 0.0195(4) Uani 1 1 d . . . . .
H24 H 0.785143 0.829207 0.282501 0.023 Uiso 1 1 calc R U . . .
C25 C 0.71835(13) 0.7680(3) 0.34084(10) 0.0183(4) Uani 1 1 d . . . . .
H25 H 0.765334 0.757872 0.376504 0.022 Uiso 1 1 calc R U . . .
C26 C 0.63906(13) 0.7399(3) 0.34696(9) 0.0169(4) Uani 1 1 d . . . . .
C27 C 0.63769(13) 0.6895(3) 0.41030(9) 0.0171(4) Uani 1 1 d . . . . .
C28 C 0.68590(13) 0.5466(3) 0.43753(10) 0.0194(4) Uani 1 1 d . . . . .
H28 H 0.710878 0.478201 0.413354 0.023 Uiso 1 1 calc R U . . .
C29 C 0.69788(13) 0.5030(3) 0.49899(10) 0.0229(5) Uani 1 1 d . . . . .
H29 H 0.730498 0.405618 0.516499 0.028 Uiso 1 1 calc R U . . .
C30 C 0.66182(14) 0.6030(3) 0.53473(10) 0.0238(5) Uani 1 1 d . . . . .
H30 H 0.670304 0.575182 0.576960 0.029 Uiso 1 1 calc R U . . .
C31 C 0.61329(13) 0.7439(3) 0.50838(10) 0.0221(4) Uani 1 1 d . . . . .
H31 H 0.588210 0.810720 0.532909 0.027 Uiso 1 1 calc R U . . .
C32 C 0.60053(12) 0.7896(3) 0.44647(9) 0.0178(4) Uani 1 1 d . . . . .
C33 C 0.55032(13) 0.9450(3) 0.42123(9) 0.0182(4) Uani 1 1 d . . . . .
C34 C 0.57147(14) 1.1042(3) 0.45085(10) 0.0213(4) Uani 1 1 d . . . . .
H34 H 0.618494 1.112185 0.486568 0.026 Uiso 1 1 calc R U . . .
C35 C 0.52466(14) 1.2502(3) 0.42872(11) 0.0226(4) Uani 1 1 d . . . . .
H35 H 0.539552 1.357172 0.449376 0.027 Uiso 1 1 calc R U . . .
C36 C 0.45604(14) 1.2399(3) 0.37637(11) 0.0233(4) Uani 1 1 d . . . . .
H36 H 0.424426 1.339956 0.360662 0.028 Uiso 1 1 calc R U . . .
C37 C 0.43379(13) 1.0817(3) 0.34699(10) 0.0214(4) Uani 1 1 d . . . . .
H37 H 0.386771 1.074924 0.311218 0.026 Uiso 1 1 calc R U . . .
C38 C 0.47933(13) 0.9337(3) 0.36920(9) 0.0172(4) Uani 1 1 d . . . . .
C39 C 0.45193(13) 0.7585(3) 0.34000(9) 0.0181(4) Uani 1 1 d . . . . .
H39 H 0.471238 0.669539 0.373084 0.022 Uiso 1 1 calc R U . . .
C40 C 0.35756(13) 0.7428(3) 0.31345(10) 0.0213(4) Uani 1 1 d . . . . .
H40A H 0.338027 0.813652 0.276113 0.032 Uiso 1 1 calc R U . . .
H40B H 0.331630 0.782440 0.344220 0.032 Uiso 1 1 calc R U . . .
H40C H 0.342593 0.622355 0.303036 0.032 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 0.0181 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'
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
C1 N1 C19 124.75(17) . . ?
C1 N1 H1 129.1 . . ?
C19 N1 H1 105.8 . . ?
C21 N2 C39 122.68(17) . . ?
C21 N2 H2 99.6 . . ?
C39 N2 H2 137.6 . . ?
N1 C1 C2 115.90(18) . . ?
N1 C1 C6 126.09(19) . . ?
C2 C1 C6 117.92(18) . . ?
C3 C2 C1 122.9(2) . . ?
C3 C2 H2A 118.5 . . ?
C1 C2 H2A 118.5 . . ?
C2 C3 C4 119.4(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.53(19) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 123.36(19) . . ?
C4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C1 117.69(19) . . ?
C5 C6 C7 114.56(18) . . ?
C1 C6 C7 127.57(18) . . ?
C8 C7 C12 118.13(19) . . ?
C8 C7 C6 117.44(18) . . ?
C12 C7 C6 124.01(19) . . ?
C9 C8 C7 122.03(19) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 119.6(2) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 122.03(19) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 119.10(19) . . ?
C11 C12 C13 118.73(18) . . ?
C7 C12 C13 122.15(19) . . ?
C14 C13 C18 119.64(19) . . ?
C14 C13 C12 119.50(18) . . ?
C18 C13 C12 120.64(18) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 118.62(19) . . ?
C17 C18 C19 121.37(19) . . ?
C13 C18 C19 120.00(19) . . ?
N1 C19 C20 107.63(16) . . ?
N1 C19 C18 112.49(17) . . ?
C20 C19 C18 113.65(17) . . ?
N1 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C18 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 115.73(18) . . ?
C22 C21 C26 118.73(18) . . ?
N2 C21 C26 125.35(18) . . ?
C23 C22 C21 122.30(19) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 119.58(19) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.86(19) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 122.72(19) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C25 C26 C21 117.78(18) . . ?
C25 C26 C27 115.37(18) . . ?
C21 C26 C27 126.76(18) . . ?
C28 C27 C32 118.83(19) . . ?
C28 C27 C26 116.95(19) . . ?
C32 C27 C26 123.64(19) . . ?
C29 C28 C27 121.5(2) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.5(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 118.9(2) . . ?
C31 C32 C33 119.22(19) . . ?
C27 C32 C33 121.84(18) . . ?
C34 C33 C38 119.08(19) . . ?
C34 C33 C32 119.94(18) . . ?
C38 C33 C32 120.93(19) . . ?
C35 C34 C33 120.9(2) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C36 119.9(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 121.1(2) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C33 119.32(19) . . ?
C37 C38 C39 121.29(18) . . ?
C33 C38 C39 119.34(18) . . ?
N2 C39 C38 113.48(17) . . ?
N2 C39 C40 107.26(16) . . ?
C38 C39 C40 112.69(18) . . ?
N2 C39 H39 107.7 . . ?
C38 C39 H39 107.7 . . ?
C40 C39 H39 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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 C1 1.387(3) . ?
N1 C19 1.469(3) . ?
N1 H1 0.9983 . ?
N2 C21 1.411(3) . ?
N2 C39 1.475(3) . ?
N2 H2 1.0329 . ?
C1 C2 1.410(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.381(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.499(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.413(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.493(3) . ?
C13 C14 1.403(3) . ?
C13 C18 1.405(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.531(3) . ?
C19 C20 1.528(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.401(3) . ?
C21 C26 1.411(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.497(3) . ?
C27 C28 1.405(3) . ?
C27 C32 1.410(3) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.401(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.488(3) . ?
C33 C34 1.401(3) . ?
C33 C38 1.408(3) . ?
C34 C35 1.388(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.524(3) . ?
C39 C40 1.530(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
