#------------------------------------------------------------------------------
#$Date: 2020-09-17 00:22:57 +0300 (Thu, 17 Sep 2020) $
#$Revision: 256456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518044.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_4518044
loop_
_publ_author_name
'Garrido-González, José J.'
'Iglesias Aparicio, Ma Mercedes'
'García, Miguel Martínez'
'Simón, Luis'
'Sanz, Francisca'
'Morán, Joaquín R.'
'Fuentes de Arriba, Ángel L.'
_publ_section_title
;
 An Enzyme Model Which Mimics Chymotrypsin and N-Terminal Hydrolases
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              11162
_journal_paper_doi               10.1021/acscatal.0c02121
_journal_year                    2020
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C34 H34 Cl N4 O5 P'
_chemical_formula_sum            'C34 H34 Cl N4 O5 P'
_chemical_formula_weight         645.07
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.310(3)
_cell_angle_beta                 112.090(2)
_cell_angle_gamma                95.568(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7050(3)
_cell_length_b                   11.4472(4)
_cell_length_c                   13.9654(5)
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.24
_cell_measurement_theta_min      3.47
_cell_volume                     1553.18(9)
_computing_cell_refinement       'SAINT-97 (Bruker 2006)'
_computing_data_collection       'APEX 2 (Bruker 2006)'
_computing_data_reduction        'SAINT-97 (Bruker 2006)'
_computing_molecular_graphics    'Mercury 2.3 (Macrae et al, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10419
_diffrn_reflns_theta_full        66.67
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    1.984
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2006)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         4889
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0613P)²+0.2428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1129
_reflns_number_gt                3875
_reflns_number_total             4889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs0c02121_si_003.cif
_cod_data_source_block           2fin
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4518044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
P1 P 0.01034(5) 0.83008(5) 0.36515(4) 0.03175(15) Uani 1 1 d . . .
Cl1 Cl -0.66042(7) 0.40828(7) 0.12479(6) 0.0740(2) Uani 1 1 d . . .
O1 O 0.16117(13) 0.89800(12) 0.38591(10) 0.0325(3) Uani 1 1 d . . .
O2 O 0.01034(14) 0.81556(15) 0.47024(11) 0.0449(4) Uani 1 1 d . . .
O3 O -0.09509(13) 0.89260(13) 0.29691(11) 0.0401(3) Uani 1 1 d . . .
O4 O 0.17428(18) 1.19701(18) 0.18407(14) 0.0646(5) Uani 1 1 d . . .
O5 O -0.48703(19) 0.8770(2) -0.07745(16) 0.0812(7) Uani 1 1 d . . .
N1 N 0.26599(17) 0.86945(16) 0.61628(14) 0.0373(4) Uani 1 1 d . . .
N2 N 0.08179(18) 1.07913(17) 0.26660(13) 0.0397(4) Uani 1 1 d . . .
N3 N -0.15140(18) 1.01737(17) 0.08840(13) 0.0414(4) Uani 1 1 d . . .
N4 N -0.3490(2) 0.84224(19) 0.08275(16) 0.0481(5) Uani 1 1 d . . .
C1 C 0.33526(19) 1.03464(19) 0.53191(16) 0.0320(4) Uani 1 1 d . . .
C2 C 0.19763(19) 1.02143(17) 0.43823(15) 0.0297(4) Uani 1 1 d . . .
C3 C 0.2061(2) 1.10195(19) 0.36181(16) 0.0352(5) Uani 1 1 d . . .
C4 C 0.2333(2) 1.2303(2) 0.41931(17) 0.0412(5) Uani 1 1 d . . .
H4A H 0.2353 1.2849 0.3720 0.049 Uiso 1 1 calc R . .
H4B H 0.1603 1.2442 0.4425 0.049 Uiso 1 1 calc R . .
C5 C 0.4464(2) 1.3661(2) 0.54568(19) 0.0480(6) Uani 1 1 d . . .
H5 H 0.4126 1.4284 0.5122 0.058 Uiso 1 1 calc R . .
C6 C 0.5737(2) 1.3873(2) 0.62724(19) 0.0524(6) Uani 1 1 d . . .
H6 H 0.6245 1.4634 0.6489 0.063 Uiso 1 1 calc R . .
C7 C 0.6245(2) 1.2954(2) 0.67602(18) 0.0490(6) Uani 1 1 d . . .
H7 H 0.7106 1.3089 0.7302 0.059 Uiso 1 1 calc R . .
C8 C 0.5475(2) 1.1824(2) 0.64454(17) 0.0425(5) Uani 1 1 d . . .
H8 H 0.5830 1.1205 0.6777 0.051 Uiso 1 1 calc R . .
C9 C 0.41719(19) 1.16013(19) 0.56365(15) 0.0338(4) Uani 1 1 d . . .
C10 C 0.3676(2) 1.25279(19) 0.51262(16) 0.0377(5) Uani 1 1 d . . .
C11 C 0.3178(2) 0.99796(19) 0.62869(15) 0.0362(5) Uani 1 1 d . . .
H11A H 0.4053 1.0179 0.6879 0.043 Uiso 1 1 calc R . .
H11B H 0.2553 1.0445 0.6453 0.043 Uiso 1 1 calc R . .
C12 C 0.2446(2) 0.8392(2) 0.71136(18) 0.0522(6) Uani 1 1 d . . .
H12A H 0.3180 0.8811 0.7756 0.063 Uiso 1 1 calc R . .
H12B H 0.1584 0.8590 0.7112 0.063 Uiso 1 1 calc R . .
C13 C 0.2441(4) 0.7087(3) 0.7004(3) 0.0910(11) Uani 1 1 d . . .
H13A H 0.2751 0.6851 0.7688 0.109 Uiso 1 1 calc R . .
H13B H 0.1527 0.6662 0.6584 0.109 Uiso 1 1 calc R . .
C14 C 0.3378(4) 0.6815(3) 0.6482(3) 0.0939(11) Uani 1 1 d . . .
H14A H 0.2990 0.6094 0.5958 0.113 Uiso 1 1 calc R . .
H14B H 0.4247 0.6699 0.6993 0.113 Uiso 1 1 calc R . .
C15 C 0.3572(3) 0.7856(2) 0.5975(2) 0.0552(6) Uani 1 1 d . . .
H15A H 0.3318 0.7600 0.5228 0.066 Uiso 1 1 calc R . .
H15B H 0.4517 0.8241 0.6287 0.066 Uiso 1 1 calc R . .
C16 C 0.0132(2) 0.68943(19) 0.29330(17) 0.0388(5) Uani 1 1 d . . .
C17 C 0.0440(3) 0.5924(2) 0.3418(2) 0.0630(7) Uani 1 1 d . . .
H17 H 0.0599 0.5971 0.4124 0.076 Uiso 1 1 calc R . .
C18 C 0.0512(3) 0.4854(3) 0.2824(4) 0.0884(12) Uani 1 1 d . . .
H18 H 0.0728 0.4194 0.3142 0.106 Uiso 1 1 calc R . .
C19 C 0.0267(3) 0.4792(3) 0.1788(3) 0.0884(11) Uani 1 1 d . . .
H19 H 0.0340 0.4092 0.1408 0.106 Uiso 1 1 calc R . .
C20 C -0.0082(3) 0.5736(3) 0.1302(3) 0.0770(9) Uani 1 1 d . . .
H20 H -0.0273 0.5676 0.0589 0.092 Uiso 1 1 calc R . .
C21 C -0.0151(2) 0.6782(2) 0.18722(19) 0.0536(6) Uani 1 1 d . . .
H21 H -0.0394 0.7427 0.1537 0.064 Uiso 1 1 calc R . .
C22 C 0.0787(2) 1.1284(2) 0.18392(17) 0.0434(5) Uani 1 1 d . . .
C23 C -0.0527(2) 1.0976(2) 0.08801(16) 0.0415(5) Uani 1 1 d . . .
C24 C -0.0649(3) 1.1533(2) 0.00339(19) 0.0557(6) Uani 1 1 d . . .
H24 H 0.0065 1.2085 0.0059 0.067 Uiso 1 1 calc R . .
C25 C -0.1839(3) 1.1255(3) -0.0841(2) 0.0742(9) Uani 1 1 d . . .
H25 H -0.1948 1.1612 -0.1424 0.089 Uiso 1 1 calc R . .
C26 C -0.2872(3) 1.0438(3) -0.0843(2) 0.0706(9) Uani 1 1 d . . .
H26 H -0.3697 1.0245 -0.1425 0.085 Uiso 1 1 calc R . .
C27 C -0.2670(2) 0.9911(2) 0.00255(18) 0.0482(6) Uani 1 1 d . . .
C28 C -0.3789(2) 0.8986(2) -0.00053(19) 0.0538(6) Uani 1 1 d . . .
C29 C -0.4294(2) 0.7418(2) 0.09147(18) 0.0456(5) Uani 1 1 d . . .
C30 C -0.5628(3) 0.6993(3) 0.0226(2) 0.0733(9) Uani 1 1 d . . .
H30 H -0.6060 0.7399 -0.0313 0.088 Uiso 1 1 calc R . .
C31 C -0.6323(3) 0.5969(3) 0.0335(2) 0.0755(10) Uani 1 1 d . . .
H31 H -0.7216 0.5686 -0.0136 0.091 Uiso 1 1 calc R . .
C32 C -0.5714(2) 0.5371(2) 0.1123(2) 0.0546(6) Uani 1 1 d . . .
C33 C -0.4406(3) 0.5799(3) 0.1829(2) 0.0639(7) Uani 1 1 d . . .
H33 H -0.3992 0.5402 0.2379 0.077 Uiso 1 1 calc R . .
C34 C -0.3704(2) 0.6820(2) 0.1726(2) 0.0559(7) Uani 1 1 d . . .
H34 H -0.2820 0.7108 0.2212 0.067 Uiso 1 1 calc R . .
H1 H 0.3858(19) 0.9847(18) 0.5109(14) 0.021(5) Uiso 1 1 d . . .
H2 H 0.129(2) 1.043(2) 0.4648(17) 0.039(6) Uiso 1 1 d . . .
H3 H 0.285(2) 1.089(2) 0.3428(17) 0.041(6) Uiso 1 1 d . . .
H1N H 0.178(3) 0.845(2) 0.559(2) 0.055(7) Uiso 1 1 d . . .
H2N H 0.010(3) 1.025(3) 0.262(2) 0.075(9) Uiso 1 1 d . . .
H4N H -0.269(3) 0.868(2) 0.137(2) 0.059(8) Uiso 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 0.0181 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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
O3 P1 O2 118.59(9) . . ?
O3 P1 O1 109.29(8) . . ?
O2 P1 O1 106.90(8) . . ?
O3 P1 C16 110.32(9) . . ?
O2 P1 C16 110.51(10) . . ?
O1 P1 C16 99.44(8) . . ?
C2 O1 P1 117.28(11) . . ?
C11 N1 C15 114.98(17) . . ?
C11 N1 C12 112.58(18) . . ?
C15 N1 C12 105.07(18) . . ?
C11 N1 H1N 111.7(15) . . ?
C15 N1 H1N 106.3(16) . . ?
C12 N1 H1N 105.5(15) . . ?
C22 N2 C3 119.73(17) . . ?
C22 N2 H2N 120.7(18) . . ?
C3 N2 H2N 119.3(18) . . ?
C23 N3 C27 117.55(19) . . ?
C28 N4 C29 126.4(2) . . ?
C28 N4 H4N 117.9(17) . . ?
C29 N4 H4N 115.7(17) . . ?
C9 C1 C11 108.51(16) . . ?
C9 C1 C2 113.79(17) . . ?
C11 C1 C2 111.88(16) . . ?
C9 C1 H1 107.1(12) . . ?
C11 C1 H1 109.0(12) . . ?
C2 C1 H1 106.4(12) . . ?
O1 C2 C3 109.90(16) . . ?
O1 C2 C1 108.08(16) . . ?
C3 C2 C1 111.17(15) . . ?
O1 C2 H2 109.7(13) . . ?
C3 C2 H2 109.4(13) . . ?
C1 C2 H2 108.5(13) . . ?
N2 C3 C2 111.51(16) . . ?
N2 C3 C4 111.61(18) . . ?
C2 C3 C4 107.04(17) . . ?
N2 C3 H3 109.1(13) . . ?
C2 C3 H3 109.5(13) . . ?
C4 C3 H3 108.0(13) . . ?
C10 C4 C3 109.96(18) . . ?
C10 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C10 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C10 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C10 C5 H5 119.4 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 118.74(19) . . ?
C10 C9 C1 121.84(17) . . ?
C8 C9 C1 119.39(19) . . ?
C9 C10 C5 119.4(2) . . ?
C9 C10 C4 120.47(18) . . ?
C5 C10 C4 120.1(2) . . ?
N1 C11 C1 114.65(17) . . ?
N1 C11 H11A 108.6 . . ?
C1 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
C1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 N1 103.4(2) . . ?
C13 C12 H12A 111.1 . . ?
N1 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
N1 C12 H12B 111.1 . . ?
H12A C12 H12B 109.0 . . ?
C14 C13 C12 106.7(2) . . ?
C14 C13 H13A 110.4 . . ?
C12 C13 H13A 110.4 . . ?
C14 C13 H13B 110.4 . . ?
C12 C13 H13B 110.4 . . ?
H13A C13 H13B 108.6 . . ?
C13 C14 C15 107.1(3) . . ?
C13 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
C13 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C14 C15 N1 105.9(2) . . ?
C14 C15 H15A 110.6 . . ?
N1 C15 H15A 110.6 . . ?
C14 C15 H15B 110.6 . . ?
N1 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 C21 119.1(2) . . ?
C17 C16 P1 121.4(2) . . ?
C21 C16 P1 119.45(18) . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.9(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C16 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
O4 C22 N2 123.7(2) . . ?
O4 C22 C23 120.12(19) . . ?
N2 C22 C23 116.14(18) . . ?
N3 C23 C24 123.2(2) . . ?
N3 C23 C22 118.45(18) . . ?
C24 C23 C22 118.4(2) . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 118.8(2) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C25 C26 C27 119.2(2) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N3 C27 C26 122.6(2) . . ?
N3 C27 C28 118.8(2) . . ?
C26 C27 C28 118.6(2) . . ?
O5 C28 N4 124.7(2) . . ?
O5 C28 C27 119.2(2) . . ?
N4 C28 C27 116.0(2) . . ?
C34 C29 C30 118.2(2) . . ?
C34 C29 N4 117.9(2) . . ?
C30 C29 N4 123.9(2) . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 119.7(2) . . ?
C31 C32 Cl1 120.1(2) . . ?
C33 C32 Cl1 120.3(2) . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 121.0(2) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
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
P1 O3 1.4885(15) . ?
P1 O2 1.4978(15) . ?
P1 O1 1.6255(13) . ?
P1 C16 1.795(2) . ?
Cl1 C32 1.741(3) . ?
O1 C2 1.449(2) . ?
O4 C22 1.227(3) . ?
O5 C28 1.223(3) . ?
N1 C11 1.485(3) . ?
N1 C15 1.501(3) . ?
N1 C12 1.506(3) . ?
N1 H1N 0.96(3) . ?
N2 C22 1.339(3) . ?
N2 C3 1.456(3) . ?
N2 H2N 0.91(3) . ?
N3 C23 1.333(3) . ?
N3 C27 1.334(3) . ?
N4 C28 1.350(3) . ?
N4 C29 1.414(3) . ?
N4 H4N 0.89(3) . ?
C1 C9 1.526(3) . ?
C1 C11 1.535(3) . ?
C1 C2 1.537(3) . ?
C1 H1 0.92(2) . ?
C2 C3 1.518(3) . ?
C2 H2 0.98(2) . ?
C3 C4 1.526(3) . ?
C3 H3 0.99(2) . ?
C4 C10 1.505(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.383(3) . ?
C5 C10 1.396(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.481(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.479(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.497(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.377(3) . ?
C16 C21 1.382(3) . ?
C17 C18 1.415(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.360(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.358(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.504(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.367(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.503(3) . ?
C29 C34 1.376(3) . ?
C29 C30 1.384(3) . ?
C30 C31 1.383(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.371(4) . ?
C33 C34 1.380(4) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
