#------------------------------------------------------------------------------
#$Date: 2021-10-03 03:38:13 +0300 (Sun, 03 Oct 2021) $
#$Revision: 269452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/09/7060988.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_7060988
loop_
_publ_author_name
'Arumugam, Shanmugapriya'
'Giriraj, Kalaiarasi'
'Manoharan, Ravi'
'Sparkes, Hazel Anne'
'Palaniappan, Kalaivani'
'Prabhakaran, Rathinasabapathi'
_publ_section_title
;
 Palladium mediated C-O bond activation of benzopyrone in
 4-oxo-4H-chromone-3-carbaldehyde-4(N)-substituted thiosemicarbazone:
 Synthesis, structure, nucleic acid/albumin interaction, DNA cleavage,
 antioxidant and cytotoxic studies
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D1NJ04076F
_journal_year                    2021
_chemical_formula_moiety         'C31 H27 Cl N3 O2 P Pd S'
_chemical_formula_sum            'C31 H27 Cl N3 O2 P Pd S'
_chemical_formula_weight         678.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-08
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2019-10-15 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                83.771(3)
_cell_angle_beta                 83.572(3)
_cell_angle_gamma                68.836(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2795(6)
_cell_length_b                   11.5534(6)
_cell_length_c                   11.9252(7)
_cell_measurement_reflns_used    7096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.18
_cell_volume                     1436.23(14)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker Apex suite'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker Apex II kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26615
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.940
_diffrn_reflns_theta_min         1.723
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0704 before and 0.0456 after correction. The Ratio of minimum to maximum transmission is 0.8023. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0237P)²+0.6878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0604
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5792
_reflns_number_total             6865
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj04076f2.cif
_cod_data_source_block           testt1
_cod_database_code               7060988
_shelxl_version_number           2013-4
_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.
;
_shelx_estimated_absorpt_t_max   0.931
_shelx_estimated_absorpt_t_min   0.739
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Pd1 Pd 0.37038(2) 0.45414(2) 0.71760(2) 0.00994(5) Uani 1 1 d . . . . .
Cl1 Cl 0.16396(5) 0.45641(5) 0.71405(4) 0.01575(11) Uani 1 1 d . . . . .
S1 S 0.57123(5) 0.46006(5) 0.70942(4) 0.01345(11) Uani 1 1 d . . . . .
P1 P 0.41574(5) 0.28884(5) 0.84478(4) 0.01071(11) Uani 1 1 d . . . . .
O1 O 0.02553(16) 1.13488(15) 0.33550(14) 0.0201(3) Uani 1 1 d . . . . .
O2 O 0.22561(14) 0.99302(14) 0.42869(13) 0.0186(3) Uani 1 1 d . . . . .
N1 N 0.33526(16) 0.60961(16) 0.60448(14) 0.0113(3) Uani 1 1 d . . . . .
N2 N 0.43333(16) 0.65134(15) 0.57103(14) 0.0112(3) Uani 1 1 d . . . . .
N3 N 0.64064(16) 0.63355(16) 0.57074(15) 0.0141(4) Uani 1 1 d . . . . .
C1 C 0.0026(2) 1.0295(2) 0.32585(17) 0.0159(4) Uani 1 1 d . . . . .
C2 C -0.1019(2) 1.0400(2) 0.26737(18) 0.0214(5) Uani 1 1 d . . . . .
H2 H -0.1555 1.1194 0.2386 0.026 Uiso 1 1 calc R . . . .
C3 C -0.1269(2) 0.9352(3) 0.25157(19) 0.0253(5) Uani 1 1 d . . . . .
H3 H -0.1968 0.9429 0.2099 0.030 Uiso 1 1 calc R . . . .
C4 C -0.0522(2) 0.8180(2) 0.29528(19) 0.0240(5) Uani 1 1 d . . . . .
H4 H -0.0709 0.7464 0.2841 0.029 Uiso 1 1 calc R . . . .
C5 C 0.0496(2) 0.8075(2) 0.35521(18) 0.0190(5) Uani 1 1 d . . . . .
H5 H 0.1011 0.7278 0.3853 0.023 Uiso 1 1 calc R . . . .
C6 C 0.07844(19) 0.9128(2) 0.37245(17) 0.0136(4) Uani 1 1 d . . . . .
C7 C 0.1899(2) 0.90284(19) 0.43173(17) 0.0136(4) Uani 1 1 d . . . . .
C8 C 0.2649(2) 0.78718(19) 0.49395(17) 0.0133(4) Uani 1 1 d . . . . .
C9 C 0.23402(19) 0.69000(19) 0.55753(17) 0.0124(4) Uani 1 1 d . . . . .
H9 H 0.1519 0.6834 0.5654 0.015 Uiso 1 1 calc R . . . .
C10 C 0.39301(19) 0.75816(19) 0.50551(16) 0.0122(4) Uani 1 1 d . . . . .
H10 H 0.4437 0.8053 0.4730 0.015 Uiso 1 1 calc R . . . .
C11 C 0.55785(19) 0.58725(19) 0.61039(17) 0.0126(4) Uani 1 1 d . . . . .
C12 C 0.7703(2) 0.5768(2) 0.6072(2) 0.0192(5) Uani 1 1 d . . . . .
H12A H 0.8171 0.5012 0.5663 0.023 Uiso 1 1 calc R . . . .
H12B H 0.7666 0.5516 0.6892 0.023 Uiso 1 1 calc R . . . .
C13 C 0.8398(2) 0.6668(2) 0.5841(2) 0.0254(5) Uani 1 1 d . . . . .
H13A H 0.8454 0.6899 0.5027 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.9259 0.6277 0.6098 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.7935 0.7414 0.6247 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.28670(19) 0.29945(19) 0.95329(16) 0.0126(4) Uani 1 1 d . . . . .
C15 C 0.2231(2) 0.4118(2) 1.00243(18) 0.0181(5) Uani 1 1 d . . . . .
H15 H 0.2471 0.4820 0.9785 0.022 Uiso 1 1 calc R . . . .
C16 C 0.1251(2) 0.4214(2) 1.08603(19) 0.0216(5) Uani 1 1 d . . . . .
H16 H 0.0830 0.4977 1.1203 0.026 Uiso 1 1 calc R . . . .
C17 C 0.0883(2) 0.3200(2) 1.11976(18) 0.0215(5) Uani 1 1 d . . . . .
H17 H 0.0207 0.3270 1.1768 0.026 Uiso 1 1 calc R . . . .
C18 C 0.1498(2) 0.2087(2) 1.07052(18) 0.0201(5) Uani 1 1 d . . . . .
H18 H 0.1245 0.1392 1.0938 0.024 Uiso 1 1 calc R . . . .
C19 C 0.2485(2) 0.1982(2) 0.98698(17) 0.0161(4) Uani 1 1 d . . . . .
H19 H 0.2901 0.1218 0.9527 0.019 Uiso 1 1 calc R . . . .
C20 C 0.44822(19) 0.14403(19) 0.78067(17) 0.0125(4) Uani 1 1 d . . . . .
C21 C 0.39415(19) 0.1465(2) 0.68033(17) 0.0134(4) Uani 1 1 d . . . . .
H21 H 0.3423 0.2236 0.6458 0.016 Uiso 1 1 calc R . . . .
C22 C 0.4162(2) 0.0362(2) 0.63085(18) 0.0165(4) Uani 1 1 d . . . . .
H22 H 0.3784 0.0375 0.5632 0.020 Uiso 1 1 calc R . . . .
C23 C 0.4937(2) -0.0758(2) 0.68098(19) 0.0210(5) Uani 1 1 d . . . . .
H23 H 0.5106 -0.1509 0.6462 0.025 Uiso 1 1 calc R . . . .
C24 C 0.5470(2) -0.0793(2) 0.78150(19) 0.0212(5) Uani 1 1 d . . . . .
H24 H 0.5991 -0.1564 0.8158 0.025 Uiso 1 1 calc R . . . .
C25 C 0.5235(2) 0.0306(2) 0.83136(18) 0.0175(4) Uani 1 1 d . . . . .
H25 H 0.5590 0.0286 0.9005 0.021 Uiso 1 1 calc R . . . .
C26 C 0.5562(2) 0.26523(19) 0.91926(17) 0.0130(4) Uani 1 1 d . . . . .
C27 C 0.6771(2) 0.2050(2) 0.86738(18) 0.0174(4) Uani 1 1 d . . . . .
H27 H 0.6851 0.1708 0.7968 0.021 Uiso 1 1 calc R . . . .
C28 C 0.7857(2) 0.1947(2) 0.91768(19) 0.0213(5) Uani 1 1 d . . . . .
H28 H 0.8675 0.1522 0.8821 0.026 Uiso 1 1 calc R . . . .
C29 C 0.7755(2) 0.2458(2) 1.01931(19) 0.0239(5) Uani 1 1 d . . . . .
H29 H 0.8501 0.2399 1.0531 0.029 Uiso 1 1 calc R . . . .
C30 C 0.6557(2) 0.3058(2) 1.07177(19) 0.0218(5) Uani 1 1 d . . . . .
H30 H 0.6483 0.3404 1.1421 0.026 Uiso 1 1 calc R . . . .
C31 C 0.5471(2) 0.3156(2) 1.02234(18) 0.0175(4) Uani 1 1 d . . . . .
H31 H 0.4656 0.3570 1.0589 0.021 Uiso 1 1 calc R . . . .
H1 H 0.097(3) 1.108(3) 0.364(3) 0.058(11) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S1 Pd1 Cl1 176.02(2) . . ?
P1 Pd1 Cl1 90.88(2) . . ?
P1 Pd1 S1 92.89(2) . . ?
N1 Pd1 Cl1 91.74(5) . . ?
N1 Pd1 S1 84.53(5) . . ?
N1 Pd1 P1 176.90(5) . . ?
C11 S1 Pd1 100.79(7) . . ?
C14 P1 Pd1 112.94(7) . . ?
C14 P1 C26 106.11(9) . . ?
C20 P1 Pd1 112.55(7) . . ?
C20 P1 C14 105.87(9) . . ?
C20 P1 C26 105.31(10) . . ?
C26 P1 Pd1 113.40(7) . . ?
C1 O1 H1 103(2) . . ?
N2 N1 Pd1 117.81(13) . . ?
C9 N1 Pd1 135.65(14) . . ?
C9 N1 N2 106.37(16) . . ?
N1 N2 C11 121.05(17) . . ?
C10 N2 N1 110.66(16) . . ?
C10 N2 C11 128.19(17) . . ?
C11 N3 C12 119.08(18) . . ?
O1 C1 C2 117.4(2) . . ?
O1 C1 C6 122.65(19) . . ?
C2 C1 C6 119.9(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 118.7(2) . . ?
C1 C6 C7 119.27(18) . . ?
C5 C6 C7 122.0(2) . . ?
O2 C7 C6 120.37(19) . . ?
O2 C7 C8 117.25(19) . . ?
C8 C7 C6 122.37(18) . . ?
C9 C8 C7 133.75(19) . . ?
C10 C8 C7 121.48(19) . . ?
C10 C8 C9 104.66(19) . . ?
N1 C9 C8 110.51(18) . . ?
N1 C9 H9 124.7 . . ?
C8 C9 H9 124.7 . . ?
N2 C10 C8 107.78(18) . . ?
N2 C10 H10 126.1 . . ?
C8 C10 H10 126.1 . . ?
N2 C11 S1 115.70(14) . . ?
N3 C11 S1 129.61(17) . . ?
N3 C11 N2 114.65(18) . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 C13 110.50(19) . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 119.33(16) . . ?
C19 C14 P1 121.30(15) . . ?
C19 C14 C15 119.36(19) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 P1 119.14(16) . . ?
C25 C20 P1 121.10(16) . . ?
C25 C20 C21 119.74(18) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C27 C26 P1 119.34(15) . . ?
C31 C26 P1 121.86(16) . . ?
C31 C26 C27 118.5(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.68(19) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.3(2) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(2) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
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
Pd1 Cl1 2.3240(5) . ?
Pd1 S1 2.2821(5) . ?
Pd1 P1 2.2469(6) . ?
Pd1 N1 2.0696(17) . ?
S1 C11 1.755(2) . ?
P1 C14 1.814(2) . ?
P1 C20 1.814(2) . ?
P1 C26 1.823(2) . ?
O1 C1 1.352(3) . ?
O1 H1 0.84(3) . ?
O2 C7 1.241(2) . ?
N1 N2 1.364(2) . ?
N1 C9 1.321(3) . ?
N2 C10 1.344(3) . ?
N2 C11 1.436(3) . ?
N3 C11 1.261(3) . ?
N3 C12 1.465(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.403(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(3) . ?
C6 C7 1.474(3) . ?
C7 C8 1.470(3) . ?
C8 C9 1.413(3) . ?
C8 C10 1.380(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.500(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.393(3) . ?
C14 C19 1.392(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 C25 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(3) . ?
C26 C31 1.394(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(3) . ?
C31 H31 0.9500 . ?
