#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:30:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180302 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/16/7151696.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_7151696
loop_
_publ_author_name
'Wu, Hung-Chou'
'Hwang, Long-Chih'
'Wu, Ming-Jung'
_publ_section_title
;
 A copper-mediated cyclization reaction of hydrazine with enediynones
 providing pyrazolo[1,5-a]pyridines.
;
_journal_issue                   3
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              670
_journal_page_last               672
_journal_paper_doi               10.1039/C0OB00756K
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C38 H42 Cu2 N4'
_chemical_formula_sum            'C38 H42 Cu2 N4'
_chemical_formula_weight         681.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.7380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2593(3)
_cell_length_b                   12.1166(3)
_cell_length_c                   19.4748(5)
_cell_measurement_reflns_used    16070
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     3294.38(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19908
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  0.635
_exptl_absorpt_correction_T_min  0.4947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0432
_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)+(0.0582P)²+3.9650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                4827
_reflns_number_total             5936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0OB00756K.TXT
_cod_data_source_block           6549
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7151696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33064(3) 0.55979(3) 0.18762(2) 0.02366(13) Uani 1 1 d . . .
Cu2 Cu 0.14454(3) 0.62689(3) 0.04177(2) 0.02404(13) Uani 1 1 d . B .
N1 N 0.32711(18) 0.5216(2) 0.09014(14) 0.0247(6) Uani 1 1 d . . .
N2 N 0.26757(18) 0.5656(2) 0.03192(14) 0.0240(6) Uani 1 1 d . . .
N3 N 0.15681(18) 0.6803(2) 0.13757(14) 0.0251(6) Uani 1 1 d . . .
N4 N 0.23731(19) 0.6767(2) 0.18991(14) 0.0259(6) Uani 1 1 d . . .
C1 C 0.8094(3) 0.3333(6) 0.4476(3) 0.0853(18) Uani 1 1 d . . .
H1A H 0.8290 0.2740 0.4210 0.128 Uiso 1 1 calc R . .
H1B H 0.8059 0.3073 0.4935 0.128 Uiso 1 1 calc R . .
H1C H 0.8551 0.3923 0.4515 0.128 Uiso 1 1 calc R . .
C2 C 0.7107(4) 0.3754(5) 0.4103(3) 0.0730(15) Uani 1 1 d . . .
H2A H 0.7150 0.4001 0.3636 0.088 Uiso 1 1 calc R . .
H2B H 0.6659 0.3143 0.4049 0.088 Uiso 1 1 calc R . .
C3 C 0.6714(3) 0.4669(4) 0.4465(2) 0.0592(12) Uani 1 1 d . . .
H3A H 0.7196 0.5242 0.4575 0.071 Uiso 1 1 calc R . .
H3B H 0.6588 0.4394 0.4905 0.071 Uiso 1 1 calc R . .
C4 C 0.5799(3) 0.5181(4) 0.4049(2) 0.0567(12) Uani 1 1 d . . .
H4A H 0.5896 0.5347 0.3581 0.068 Uiso 1 1 calc R . .
H4B H 0.5691 0.5875 0.4268 0.068 Uiso 1 1 calc R . .
C5 C 0.4899(3) 0.4477(3) 0.3982(2) 0.0413(9) Uani 1 1 d . . .
H5A H 0.4772 0.4342 0.4446 0.050 Uiso 1 1 calc R . .
H5B H 0.5006 0.3769 0.3778 0.050 Uiso 1 1 calc R . .
C6 C 0.4023(3) 0.5032(3) 0.35272(18) 0.0371(9) Uani 1 1 d . . .
H6A H 0.3446 0.4657 0.3592 0.045 Uiso 1 1 calc R . .
H6B H 0.3987 0.5793 0.3674 0.045 Uiso 1 1 calc R . .
C7 C 0.4075(2) 0.5001(3) 0.27769(18) 0.0302(8) Uani 1 1 d . . .
C8 C 0.4388(2) 0.4649(3) 0.22697(18) 0.0285(8) Uani 1 1 d . . .
C9 C 0.4945(2) 0.4087(3) 0.18437(19) 0.0323(8) Uani 1 1 d . . .
H9 H 0.5492 0.3715 0.2070 0.039 Uiso 1 1 calc R . .
C10 C 0.4732(2) 0.4061(3) 0.11395(19) 0.0316(8) Uani 1 1 d . . .
H10 H 0.5143 0.3652 0.0924 0.038 Uiso 1 1 calc R . .
C11 C 0.3939(2) 0.4593(3) 0.06755(18) 0.0272(7) Uani 1 1 d . . .
C12 C 0.3771(2) 0.4629(3) -0.00502(18) 0.0293(8) Uani 1 1 d . . .
H12 H 0.4114 0.4266 -0.0341 0.035 Uiso 1 1 calc R . .
C13 C 0.2993(2) 0.5314(3) -0.02532(17) 0.0256(7) Uani 1 1 d . . .
C14 C 0.2615(2) 0.5748(3) -0.09624(18) 0.0265(7) Uani 1 1 d . . .
C15 C 0.2416(2) 0.6867(3) -0.10625(19) 0.0310(8) Uani 1 1 d . . .
H15 H 0.2484 0.7338 -0.0678 0.037 Uiso 1 1 calc R . .
C16 C 0.2117(2) 0.7280(3) -0.17352(19) 0.0354(8) Uani 1 1 d . . .
H16 H 0.1985 0.8029 -0.1800 0.043 Uiso 1 1 calc R . .
C17 C 0.2013(3) 0.6594(3) -0.2308(2) 0.0404(9) Uani 1 1 d . . .
H17 H 0.1810 0.6877 -0.2758 0.048 Uiso 1 1 calc R . .
C18 C 0.2211(3) 0.5485(3) -0.22131(19) 0.0406(9) Uani 1 1 d . . .
H18 H 0.2146 0.5020 -0.2600 0.049 Uiso 1 1 calc R . .
C19 C 0.2506(3) 0.5061(3) -0.15443(19) 0.0345(8) Uani 1 1 d . . .
H19 H 0.2633 0.4310 -0.1484 0.041 Uiso 1 1 calc R . .
C20 C -0.0488(4) 0.5838(5) -0.3836(4) 0.110(3) Uani 1 1 d . . .
H20A H -0.0455 0.5541 -0.4288 0.165 Uiso 1 1 calc R . .
H20B H 0.0033 0.5555 -0.3490 0.165 Uiso 1 1 calc R . .
H20C H -0.0447 0.6628 -0.3850 0.165 Uiso 1 1 calc R . .
C21 C -0.1370(4) 0.5529(5) -0.3661(3) 0.0861(18) Uani 1 1 d . . .
H21A H -0.1419 0.4731 -0.3659 0.103 Uiso 1 1 calc R A 2
H21B H -0.1896 0.5813 -0.4012 0.103 Uiso 1 1 calc R A 2
C22A C -0.0653(8) 0.6267(9) -0.2752(6) 0.051(3) Uiso 0.40 1 d P B 1
C22 C -0.1448(5) 0.6007(6) -0.2893(4) 0.0489(17) Uiso 0.60 1 d P B 2
C23 C -0.0819(5) 0.5514(4) -0.2308(2) 0.0779(18) Uani 1 1 d . . .
C24 C -0.0775(3) 0.5979(3) -0.1556(2) 0.0446(10) Uani 1 1 d . B .
H24A H -0.0871 0.6771 -0.1578 0.054 Uiso 1 1 calc R . .
H24B H -0.1277 0.5650 -0.1355 0.054 Uiso 1 1 calc R . .
C25 C 0.0200(2) 0.5712(3) -0.11016(18) 0.0339(8) Uani 1 1 d . . .
H25A H 0.0269 0.4918 -0.1056 0.041 Uiso 1 1 calc R B .
H25B H 0.0698 0.5982 -0.1331 0.041 Uiso 1 1 calc R . .
C26 C 0.0330(2) 0.6207(3) -0.03961(18) 0.0284(8) Uani 1 1 d . B .
C27 C 0.0111(2) 0.6708(3) 0.01017(18) 0.0293(8) Uani 1 1 d . . .
C28 C -0.0392(2) 0.7332(3) 0.05344(18) 0.0328(8) Uani 1 1 d . B .
H28 H -0.1021 0.7529 0.0342 0.039 Uiso 1 1 calc R . .
C29 C -0.0036(2) 0.7656(3) 0.11897(18) 0.0310(8) Uani 1 1 d . . .
H29 H -0.0444 0.8066 0.1407 0.037 Uiso 1 1 calc R B .
C30 C 0.0913(2) 0.7444(3) 0.16038(17) 0.0262(7) Uani 1 1 d . B .
C31 C 0.1301(2) 0.7827(3) 0.22739(17) 0.0283(7) Uani 1 1 d . . .
H31 H 0.1004 0.8276 0.2553 0.034 Uiso 1 1 calc R B .
C32 C 0.2214(2) 0.7404(3) 0.24381(17) 0.0263(7) Uani 1 1 d . B .
C33 C 0.2984(2) 0.7628(3) 0.30526(18) 0.0281(7) Uani 1 1 d . . .
C34 C 0.3921(2) 0.7796(3) 0.2970(2) 0.0341(8) Uani 1 1 d . B .
H34 H 0.4066 0.7751 0.2526 0.041 Uiso 1 1 calc R . .
C35 C 0.4636(3) 0.8027(3) 0.3544(2) 0.0460(10) Uani 1 1 d . . .
H35 H 0.5259 0.8141 0.3484 0.055 Uiso 1 1 calc R B .
C36 C 0.4435(3) 0.8093(4) 0.4207(2) 0.0488(11) Uani 1 1 d . B .
H36 H 0.4922 0.8238 0.4593 0.059 Uiso 1 1 calc R . .
C37 C 0.3502(3) 0.7940(4) 0.4296(2) 0.0459(10) Uani 1 1 d . . .
H37 H 0.3360 0.7993 0.4740 0.055 Uiso 1 1 calc R B .
C38 C 0.2782(3) 0.7709(3) 0.37196(19) 0.0368(9) Uani 1 1 d . B .
H38 H 0.2158 0.7607 0.3780 0.044 Uiso 1 1 calc R . .
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'
Cu Cu 0.3201 1.2651 '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'
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
N1 Cu1 N4 108.23(11) . . ?
N1 Cu1 C8 96.02(13) . . ?
N4 Cu1 C8 155.16(13) . . ?
N1 Cu1 C7 132.01(13) . . ?
N4 Cu1 C7 119.75(13) . . ?
C8 Cu1 C7 36.46(14) . . ?
N3 Cu2 N2 108.26(11) . . ?
N3 Cu2 C27 95.93(13) . . ?
N2 Cu2 C27 155.79(13) . . ?
N3 Cu2 C26 132.18(12) . . ?
N2 Cu2 C26 119.51(13) . . ?
C27 Cu2 C26 36.41(14) . . ?
C11 N1 N2 107.7(3) . . ?
C11 N1 Cu1 124.6(2) . . ?
N2 N1 Cu1 126.9(2) . . ?
C13 N2 N1 107.9(2) . . ?
C13 N2 Cu2 131.1(2) . . ?
N1 N2 Cu2 118.8(2) . . ?
C30 N3 N4 107.6(3) . . ?
C30 N3 Cu2 124.7(2) . . ?
N4 N3 Cu2 126.8(2) . . ?
C32 N4 N3 108.1(3) . . ?
C32 N4 Cu1 130.7(2) . . ?
N3 N4 Cu1 118.5(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C1 115.0(5) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 114.6(4) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 115.6(4) . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
H4A C4 H4B 107.4 . . ?
C4 C5 C6 112.1(3) . . ?
C4 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
C4 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C5 111.2(3) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 153.5(3) . . ?
C8 C7 Cu1 69.4(2) . . ?
C6 C7 Cu1 136.6(3) . . ?
C7 C8 C9 163.2(3) . . ?
C7 C8 Cu1 74.1(2) . . ?
C9 C8 Cu1 122.7(2) . . ?
C10 C9 C8 124.4(3) . . ?
C10 C9 H9 117.8 . . ?
C8 C9 H9 117.8 . . ?
C9 C10 C11 127.8(3) . . ?
C9 C10 H10 116.1 . . ?
C11 C10 H10 116.1 . . ?
N1 C11 C12 109.0(3) . . ?
N1 C11 C10 123.8(3) . . ?
C12 C11 C10 127.0(3) . . ?
C13 C12 C11 105.9(3) . . ?
C13 C12 H12 127.1 . . ?
C11 C12 H12 127.1 . . ?
N2 C13 C12 109.5(3) . . ?
N2 C13 C14 122.9(3) . . ?
C12 C13 C14 127.1(3) . . ?
C19 C14 C15 119.0(3) . . ?
C19 C14 C13 120.6(3) . . ?
C15 C14 C13 120.3(3) . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C14 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C14 C19 H19 119.8 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C22 110.9(6) . . ?
C20 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C20 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 115.7(6) . . ?
C22A C23 C22 49.6(6) . . ?
C22A C23 C24 113.0(6) . . ?
C22 C23 C24 119.8(5) . . ?
C25 C24 C23 109.1(4) . . ?
C25 C24 H24A 109.9 . . ?
C23 C24 H24A 109.9 . . ?
C25 C24 H24B 109.9 . . ?
C23 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
C26 C25 C24 112.5(3) . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 157.7(3) . . ?
C27 C26 Cu2 69.4(2) . . ?
C25 C26 Cu2 132.9(2) . . ?
C26 C27 C28 163.6(3) . . ?
C26 C27 Cu2 74.2(2) . . ?
C28 C27 Cu2 122.2(2) . . ?
C29 C28 C27 125.5(3) . . ?
C29 C28 H28 117.2 . . ?
C27 C28 H28 117.2 . . ?
C28 C29 C30 127.6(3) . . ?
C28 C29 H29 116.2 . . ?
C30 C29 H29 116.2 . . ?
N3 C30 C31 109.3(3) . . ?
N3 C30 C29 123.1(3) . . ?
C31 C30 C29 127.6(3) . . ?
C32 C31 C30 105.7(3) . . ?
C32 C31 H31 127.1 . . ?
C30 C31 H31 127.1 . . ?
N4 C32 C31 109.3(3) . . ?
N4 C32 C33 121.2(3) . . ?
C31 C32 C33 129.3(3) . . ?
C38 C33 C34 118.9(3) . . ?
C38 C33 C32 120.7(3) . . ?
C34 C33 C32 120.3(3) . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.7(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C37 119.7(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C33 120.7(4) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
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
Cu1 N1 1.944(3) . ?
Cu1 N4 1.950(3) . ?
Cu1 C8 1.951(3) . ?
Cu1 C7 2.005(3) . ?
Cu2 N3 1.949(3) . ?
Cu2 N2 1.950(3) . ?
Cu2 C27 1.950(3) . ?
Cu2 C26 2.005(3) . ?
N1 C11 1.358(4) . ?
N1 N2 1.378(4) . ?
N2 C13 1.351(4) . ?
N3 C30 1.356(4) . ?
N3 N4 1.372(4) . ?
N4 C32 1.358(4) . ?
C1 C2 1.534(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.484(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.521(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.526(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.532(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.479(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.239(5) . ?
C8 C9 1.433(5) . ?
C9 C10 1.343(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.447(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.474(5) . ?
C14 C19 1.390(5) . ?
C14 C15 1.390(5) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.418(8) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.629(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22A C23 1.313(12) . ?
C22 C23 1.430(9) . ?
C23 C24 1.557(6) . ?
C24 C25 1.523(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.476(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.237(5) . ?
C27 C28 1.429(5) . ?
C28 C29 1.333(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.451(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(5) . ?
C31 C32 1.375(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.475(5) . ?
C33 C38 1.390(5) . ?
C33 C34 1.394(5) . ?
C34 C35 1.381(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.387(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
