#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:17:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179783 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/79/7007900.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_7007900
loop_
_publ_author_name
'Tsubaki, Hideaki'
'Tohyama, Shigeki'
'Koike, Kazuhide'
'Saitoh, Hideki'
'Ishitani, Osamu'
_publ_section_title
;
 Effect of intramolecular pi-pi and CH-pi interactions between ligands
 on structure, electrochemical and spectroscopic properties of
 fac-[Re(bpy)(CO)3(PR3)]+(bpy = 2,2'-bipyridine; PR3= trialkyl or
 triarylphosphines).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              385
_journal_page_last               395
_journal_paper_doi               10.1039/b407947g
_journal_year                    2005
_chemical_formula_sum            'C35 H29 F3 N2 O9 P Re S'
_chemical_formula_weight         927.83
_chemical_name_common            3+
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.109(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.965(2)
_cell_length_b                   11.0830(10)
_cell_length_c                   16.156(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      17.49
_cell_measurement_theta_min      15.85
_cell_volume                     3525.1(7)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Mac Science MXC18'
_diffrn_measurement_method       theta/2theta
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10877
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.96
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.625
_exptl_absorpt_correction_T_max  0.6501
_exptl_absorpt_correction_T_min  0.4766
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.331
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         10290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+11.5090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.1056
_reflns_number_gt                7673
_reflns_number_total             10290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b407947g.txt
_cod_data_source_block           3+cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3525.1(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007900
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 1.042417(9) 0.183445(17) 0.141496(12) 0.03124(6) Uani 1 1 d . . .
S1 S 1.27727(12) -0.0913(2) 0.47378(16) 0.0787(6) Uani 1 1 d . . .
P1 P 0.99939(6) 0.18071(11) 0.26896(8) 0.0322(2) Uani 1 1 d . . .
F1 F 1.2496(4) -0.3102(6) 0.4153(5) 0.147(3) Uani 1 1 d . . .
F2 F 1.1746(4) -0.2304(8) 0.4600(5) 0.147(3) Uani 1 1 d . . .
F3 F 1.1830(4) -0.1705(9) 0.3364(4) 0.175(4) Uani 1 1 d . . .
O1 O 1.0729(2) -0.0870(4) 0.1648(3) 0.0608(12) Uani 1 1 d . . .
O2 O 0.8998(2) 0.1261(5) 0.0126(3) 0.0667(13) Uani 1 1 d . . .
O3 O 1.0901(3) 0.1612(4) -0.0187(3) 0.0630(12) Uani 1 1 d . . .
O4 O 1.1888(2) 0.4924(4) 0.5467(3) 0.0621(12) Uani 1 1 d . . .
O5 O 0.7273(2) 0.3855(4) 0.2310(3) 0.0589(11) Uani 1 1 d . . .
O6 O 0.9440(3) -0.3209(4) 0.3619(3) 0.0766(15) Uani 1 1 d . . .
O7 O 1.3061(4) -0.1460(8) 0.5635(4) 0.129(3) Uani 1 1 d . . .
O8 O 1.3227(4) -0.0853(6) 0.4259(4) 0.103(2) Uani 1 1 d . . .
O9 O 1.2357(3) 0.0115(5) 0.4697(4) 0.100(2) Uani 1 1 d . . .
N1 N 1.1410(2) 0.2425(5) 0.2307(3) 0.0424(10) Uani 1 1 d . . .
N2 N 1.0365(2) 0.3794(4) 0.1415(3) 0.0430(10) Uani 1 1 d . . .
C1 C 1.0603(3) 0.0131(5) 0.1560(4) 0.0467(12) Uani 1 1 d . . .
C2 C 0.9537(3) 0.1476(5) 0.0619(4) 0.0454(12) Uani 1 1 d . . .
C3 C 1.0751(3) 0.1756(5) 0.0423(4) 0.0429(11) Uani 1 1 d . . .
C4 C 1.1935(3) 0.1680(7) 0.2693(4) 0.0576(16) Uani 1 1 d . . .
H4 H 1.1880 0.0855 0.2586 0.069 Uiso 1 1 calc R . .
C5 C 1.2554(3) 0.2110(10) 0.3245(5) 0.080(3) Uani 1 1 d . . .
H5 H 1.2910 0.1579 0.3506 0.096 Uiso 1 1 calc R . .
C6 C 1.2636(4) 0.3304(10) 0.3401(5) 0.086(3) Uani 1 1 d . . .
H6 H 1.3053 0.3601 0.3766 0.103 Uiso 1 1 calc R . .
C7 C 1.2106(4) 0.4084(8) 0.3022(4) 0.076(2) Uani 1 1 d . . .
H7 H 1.2160 0.4908 0.3132 0.091 Uiso 1 1 calc R . .
C8 C 1.1490(3) 0.3625(6) 0.2473(4) 0.0490(14) Uani 1 1 d . . .
C9 C 1.0900(3) 0.4376(5) 0.2006(4) 0.0482(13) Uani 1 1 d . . .
C10 C 1.0877(5) 0.5613(6) 0.2139(6) 0.073(2) Uani 1 1 d . . .
H10 H 1.1240 0.6003 0.2554 0.088 Uiso 1 1 calc R . .
C11 C 1.0304(5) 0.6258(7) 0.1644(7) 0.090(3) Uani 1 1 d . . .
H11 H 1.0277 0.7082 0.1734 0.108 Uiso 1 1 calc R . .
C12 C 0.9774(5) 0.5670(6) 0.1017(6) 0.077(2) Uani 1 1 d . . .
H12 H 0.9391 0.6090 0.0672 0.093 Uiso 1 1 calc R . .
C13 C 0.9829(3) 0.4456(5) 0.0919(4) 0.0513(14) Uani 1 1 d . . .
H13 H 0.9479 0.4064 0.0486 0.062 Uiso 1 1 calc R . .
C14 C 1.0545(2) 0.2629(5) 0.3636(3) 0.0364(10) Uani 1 1 d . . .
C19 C 1.1194(3) 0.2202(5) 0.4139(3) 0.0383(10) Uani 1 1 d . . .
H19 H 1.1319 0.1418 0.4055 0.046 Uiso 1 1 calc R . .
C18 C 1.1647(3) 0.2933(5) 0.4754(3) 0.0399(11) Uani 1 1 d . . .
H18 H 1.2076 0.2643 0.5081 0.048 Uiso 1 1 calc R . .
C17 C 1.1464(3) 0.4104(5) 0.4889(3) 0.0442(12) Uani 1 1 d . . .
C16 C 1.0830(3) 0.4544(5) 0.4407(4) 0.0529(14) Uani 1 1 d . . .
H16 H 1.0709 0.5327 0.4498 0.063 Uiso 1 1 calc R . .
C15 C 1.0375(3) 0.3816(5) 0.3788(4) 0.0489(13) Uani 1 1 d . . .
H15 H 0.9948 0.4116 0.3465 0.059 Uiso 1 1 calc R . .
C20 C 0.9162(2) 0.2451(4) 0.2533(3) 0.0338(9) Uani 1 1 d . . .
C21 C 0.8890(3) 0.2346(5) 0.3213(4) 0.0464(12) Uani 1 1 d . . .
H21 H 0.9134 0.1947 0.3732 0.056 Uiso 1 1 calc R . .
C22 C 0.8263(3) 0.2832(6) 0.3116(4) 0.0517(14) Uani 1 1 d . . .
H22 H 0.8090 0.2767 0.3572 0.062 Uiso 1 1 calc R . .
C23 C 0.7887(3) 0.3420(5) 0.2342(4) 0.0438(12) Uani 1 1 d . . .
C24 C 0.8145(3) 0.3535(5) 0.1664(4) 0.0428(11) Uani 1 1 d . . .
H24 H 0.7900 0.3938 0.1147 0.051 Uiso 1 1 calc R . .
C25 C 0.8779(3) 0.3035(5) 0.1769(3) 0.0410(11) Uani 1 1 d . . .
H25 H 0.8949 0.3098 0.1310 0.049 Uiso 1 1 calc R . .
C26 C 0.9886(3) 0.0265(5) 0.3020(3) 0.0380(10) Uani 1 1 d . . .
C27 C 0.9447(3) -0.0462(5) 0.2361(3) 0.0418(11) Uani 1 1 d . . .
H27 H 0.9258 -0.0156 0.1793 0.050 Uiso 1 1 calc R . .
C28 C 0.9286(3) -0.1625(5) 0.2532(4) 0.0451(12) Uani 1 1 d . . .
H28 H 0.8991 -0.2090 0.2084 0.054 Uiso 1 1 calc R . .
C29 C 0.9565(3) -0.2084(5) 0.3363(4) 0.0528(14) Uani 1 1 d . . .
C30 C 1.0011(4) -0.1376(6) 0.4025(4) 0.0651(19) Uani 1 1 d . . .
H30 H 1.0206 -0.1695 0.4589 0.078 Uiso 1 1 calc R . .
C31 C 1.0166(3) -0.0221(6) 0.3863(4) 0.0558(16) Uani 1 1 d . . .
H31 H 1.0459 0.0241 0.4316 0.067 Uiso 1 1 calc R . .
C32 C 1.2586(3) 0.4614(7) 0.5866(5) 0.079(2) Uani 1 1 d . . .
H32A H 1.2629 0.3954 0.6266 0.118 Uiso 1 1 calc R . .
H32B H 1.2833 0.5297 0.6183 0.118 Uiso 1 1 calc R . .
H32C H 1.2766 0.4382 0.5418 0.118 Uiso 1 1 calc R . .
C33 C 0.6906(3) 0.4567(7) 0.1556(5) 0.0673(19) Uani 1 1 d . . .
H33A H 0.7186 0.5224 0.1497 0.101 Uiso 1 1 calc R . .
H33C H 0.6502 0.4882 0.1631 0.101 Uiso 1 1 calc R . .
H33B H 0.6783 0.4074 0.1037 0.101 Uiso 1 1 calc R . .
C34 C 0.8897(4) -0.3874(6) 0.3008(5) 0.073(2) Uani 1 1 d . . .
H34B H 0.8499 -0.3376 0.2802 0.110 Uiso 1 1 calc R . .
H34C H 0.8803 -0.4577 0.3293 0.110 Uiso 1 1 calc R . .
H34A H 0.9026 -0.4117 0.2517 0.110 Uiso 1 1 calc R . .
C35 C 1.2189(6) -0.2083(11) 0.4206(7) 0.105(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Re1 C1 89.0(3) . . ?
C2 Re1 C3 88.5(2) . . ?
C1 Re1 C3 87.0(2) . . ?
C2 Re1 N1 174.5(2) . . ?
C1 Re1 N1 96.5(2) . . ?
C3 Re1 N1 92.1(2) . . ?
C2 Re1 N2 99.5(2) . . ?
C1 Re1 N2 171.4(2) . . ?
C3 Re1 N2 94.65(19) . . ?
N1 Re1 N2 74.98(18) . . ?
C2 Re1 P1 90.46(17) . . ?
C1 Re1 P1 89.88(16) . . ?
C3 Re1 P1 176.72(16) . . ?
N1 Re1 P1 89.27(12) . . ?
N2 Re1 P1 88.58(12) . . ?
O8 S1 O9 116.9(4) . . ?
O8 S1 O7 115.1(4) . . ?
O9 S1 O7 114.0(4) . . ?
O8 S1 C35 104.4(5) . . ?
O9 S1 C35 104.6(5) . . ?
O7 S1 C35 98.8(6) . . ?
C14 P1 C20 102.9(2) . . ?
C14 P1 C26 109.3(2) . . ?
C20 P1 C26 101.4(2) . . ?
C14 P1 Re1 112.34(17) . . ?
C20 P1 Re1 118.54(16) . . ?
C26 P1 Re1 111.46(17) . . ?
C17 O4 C32 118.0(5) . . ?
C23 O5 C33 117.0(5) . . ?
C29 O6 C34 116.9(6) . . ?
C4 N1 C8 119.0(5) . . ?
C4 N1 Re1 124.2(4) . . ?
C8 N1 Re1 116.8(4) . . ?
C13 N2 C9 118.4(5) . . ?
C13 N2 Re1 125.3(4) . . ?
C9 N2 Re1 116.1(4) . . ?
O1 C1 Re1 177.9(5) . . ?
O2 C2 Re1 179.2(5) . . ?
O3 C3 Re1 173.2(5) . . ?
N1 C4 C5 121.6(8) . . ?
N1 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.4(8) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.1(7) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C8 119.1(8) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
N1 C8 C7 120.7(7) . . ?
N1 C8 C9 115.5(5) . . ?
C7 C8 C9 123.8(7) . . ?
N2 C9 C10 120.8(7) . . ?
N2 C9 C8 116.0(5) . . ?
C10 C9 C8 123.2(6) . . ?
C11 C10 C9 119.1(7) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 118.1(8) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
N2 C13 C12 123.6(7) . . ?
N2 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
C19 C14 C15 117.9(5) . . ?
C19 C14 P1 121.8(4) . . ?
C15 C14 P1 119.4(4) . . ?
C18 C19 C14 120.6(5) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C16 C17 O4 114.8(5) . . ?
C16 C17 C18 120.4(5) . . ?
O4 C17 C18 124.7(5) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C15 C14 121.3(5) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C25 C20 C21 118.0(5) . . ?
C25 C20 P1 122.9(4) . . ?
C21 C20 P1 119.1(4) . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
O5 C23 C24 124.0(5) . . ?
O5 C23 C22 116.0(5) . . ?
C24 C23 C22 120.0(5) . . ?
C23 C24 C25 118.8(5) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C20 C25 C24 122.1(5) . . ?
C20 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C31 C26 C27 117.9(5) . . ?
C31 C26 P1 126.5(4) . . ?
C27 C26 P1 115.6(4) . . ?
C28 C27 C26 121.8(5) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 O6 125.2(6) . . ?
C28 C29 C30 119.4(5) . . ?
O6 C29 C30 115.4(6) . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C26 120.1(6) . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
O5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
O6 C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O6 C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
F2 C35 F1 108.3(11) . . ?
F2 C35 F3 107.2(10) . . ?
F1 C35 F3 108.1(9) . . ?
F2 C35 S1 112.5(8) . . ?
F1 C35 S1 112.6(9) . . ?
F3 C35 S1 107.9(9) . . ?
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
Re1 C2 1.904(6) . ?
Re1 C1 1.923(6) . ?
Re1 C3 1.950(6) . ?
Re1 N1 2.174(4) . ?
Re1 N2 2.176(4) . ?
Re1 P1 2.5164(13) . ?
S1 O8 1.420(6) . ?
S1 O9 1.422(6) . ?
S1 O7 1.494(6) . ?
S1 C35 1.787(12) . ?
P1 C14 1.814(5) . ?
P1 C20 1.820(5) . ?
P1 C26 1.828(5) . ?
F1 C35 1.318(12) . ?
F2 C35 1.317(12) . ?
F3 C35 1.374(13) . ?
O1 C1 1.138(7) . ?
O2 C2 1.161(6) . ?
O3 C3 1.143(7) . ?
O4 C17 1.384(6) . ?
O4 C32 1.424(8) . ?
O5 C23 1.359(6) . ?
O5 C33 1.433(8) . ?
O6 C29 1.366(7) . ?
O6 C34 1.428(8) . ?
N1 C4 1.345(7) . ?
N1 C8 1.356(8) . ?
N2 C13 1.350(7) . ?
N2 C9 1.360(7) . ?
C4 C5 1.381(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.347(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.375(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.467(9) . ?
C9 C10 1.391(9) . ?
C10 C11 1.390(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(9) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.405(7) . ?
C14 C15 1.406(7) . ?
C19 C18 1.378(7) . ?
C19 H19 0.9300 . ?
C18 C17 1.392(7) . ?
C18 H18 0.9300 . ?
C17 C16 1.378(8) . ?
C16 C15 1.380(8) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C20 C25 1.381(7) . ?
C20 C21 1.407(7) . ?
C21 C22 1.378(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(7) . ?
C24 C25 1.395(7) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.392(7) . ?
C26 C27 1.398(7) . ?
C27 C28 1.384(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(9) . ?
C30 C31 1.368(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33C 0.9600 . ?
C33 H33B 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 H34A 0.9600 . ?
