#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:51:43 +0100 (vie 25 de mar de 2016) $
#$Revision: 179767 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/63/7006366.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_7006366
loop_
_publ_author_name
'Mendía, Aránzazu'
'Cerrada, Elena'
'Arnáiz, Francisco J'
'Laguna, Mariano'
_publ_section_title
;
 Pyridine-2-thionate as a versatile ligand in Pd(II) and Pt(II)
 chemistry: the presence of three different co-ordination modes in
 [Pd2(micro2-S,N-C5H4SN)(micro2-kappa2S-C5H4SN)(micro2-dppm)(S-C5H4SN)2].
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              609
_journal_page_last               616
_journal_paper_doi               10.1039/b508438e
_journal_year                    2006
_chemical_formula_sum            'C45 H38 N4 P2 Pd2 S4'
_chemical_formula_weight         1037.77
_chemical_name_common
;
Bis-(pyridine-2-thiolato)-(mu!2$-pyridine-2-thiolato-N,S)-
(mu!2$-pyridine-2-thiolato-S,S)-(mu!2$-bis(diphenylphosphino)-methane)-
di-palladium(ii)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 112.66(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.508(4)
_cell_length_b                   9.0092(18)
_cell_length_c                   25.545(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4355.4(18)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'WinGX, 1998'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_sigmaI/netI    0.0768
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            30143
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   'multi-scan correction'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00017(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         10779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0382P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                6729
_reflns_number_total             10779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b508438e.txt
_cod_data_source_block           s92
_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        4355.6(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pd1 Pd 0.246822(15) 0.15667(3) 0.273578(12) 0.03285(8) Uani 1 1 d . . .
Pd2 Pd 0.181588(15) 0.25540(3) 0.154086(11) 0.03141(8) Uani 1 1 d . . .
P1 P 0.27573(5) 0.40922(10) 0.18201(4) 0.0304(2) Uani 1 1 d . . .
P2 P 0.30793(5) 0.36793(11) 0.31227(4) 0.0318(2) Uani 1 1 d . . .
S1 S 0.20413(6) 0.21228(11) 0.07244(4) 0.0435(3) Uani 1 1 d . . .
S2 S 0.33744(6) -0.01517(12) 0.31222(5) 0.0540(3) Uani 1 1 d . . .
S4 S 0.15407(5) 0.32670(10) 0.23149(4) 0.0334(2) Uani 1 1 d . . .
S3 S 0.18314(6) -0.05655(11) 0.22952(4) 0.0450(3) Uani 1 1 d . . .
N1 N 0.1654(2) 0.3588(5) -0.02339(15) 0.0661(11) Uani 1 1 d . . .
N2 N 0.3318(2) 0.0962(5) 0.40646(17) 0.0744(13) Uani 1 1 d . . .
N3 N 0.10352(16) 0.0902(4) 0.13208(13) 0.0372(7) Uani 1 1 d . . .
N4 N 0.01663(17) 0.2687(4) 0.18474(14) 0.0474(9) Uani 1 1 d . . .
C1 C 0.29609(19) 0.4956(4) 0.25183(14) 0.0327(8) Uani 1 1 d . . .
H1A H 0.2583 0.5644 0.2485 0.039 Uiso 1 1 calc R . .
H1B H 0.3390 0.5533 0.2612 0.039 Uiso 1 1 calc R . .
C2 C 0.1568(2) 0.3535(4) 0.02610(15) 0.0407(10) Uani 1 1 d . . .
C3 C 0.1141(2) 0.4524(5) 0.03851(18) 0.0510(11) Uani 1 1 d . . .
H3 H 0.1085 0.4461 0.0729 0.061 Uiso 1 1 calc R . .
C4 C 0.0801(2) 0.5596(6) 0.0005(2) 0.0721(15) Uani 1 1 d . . .
H4 H 0.0524 0.6291 0.0094 0.087 Uiso 1 1 calc R . .
C5 C 0.0864(3) 0.5659(7) -0.0510(2) 0.0796(17) Uani 1 1 d . . .
H5 H 0.0619 0.6361 -0.0781 0.096 Uiso 1 1 calc R . .
C6 C 0.1297(3) 0.4661(7) -0.06087(19) 0.0762(16) Uani 1 1 d . . .
H6 H 0.1353 0.4713 -0.0953 0.091 Uiso 1 1 calc R . .
C7 C 0.3628(2) -0.0027(5) 0.3854(2) 0.0566(13) Uani 1 1 d . . .
C8 C 0.4129(2) -0.1029(6) 0.4199(2) 0.0736(16) Uani 1 1 d . . .
H8 H 0.4338 -0.1716 0.4040 0.088 Uiso 1 1 calc R . .
C9 C 0.4307(3) -0.0987(8) 0.4772(3) 0.092(2) Uani 1 1 d . . .
H9 H 0.4641 -0.1647 0.5007 0.110 Uiso 1 1 calc R . .
C10 C 0.3999(3) 0.0011(9) 0.4998(2) 0.098(2) Uani 1 1 d . . .
H10 H 0.4110 0.0045 0.5387 0.118 Uiso 1 1 calc R . .
C11 C 0.3516(3) 0.0978(9) 0.4634(3) 0.109(2) Uani 1 1 d . . .
H11 H 0.3312 0.1684 0.4790 0.131 Uiso 1 1 calc R . .
C12 C 0.1091(2) -0.0243(4) 0.16775(16) 0.0431(10) Uani 1 1 d . . .
C13 C 0.0545(3) -0.1282(6) 0.1524(2) 0.0707(15) Uani 1 1 d . . .
H13 H 0.0578 -0.2088 0.1761 0.085 Uiso 1 1 calc R . .
C14 C -0.0034(3) -0.1138(7) 0.1036(2) 0.0812(17) Uani 1 1 d . . .
H14 H -0.0396 -0.1833 0.0944 0.097 Uiso 1 1 calc R . .
C15 C -0.0087(3) 0.0020(6) 0.0679(2) 0.0667(14) Uani 1 1 d . . .
H15 H -0.0479 0.0131 0.0341 0.080 Uiso 1 1 calc R . .
C16 C 0.0461(2) 0.1018(5) 0.08370(17) 0.0509(11) Uani 1 1 d . . .
H16 H 0.0434 0.1813 0.0597 0.061 Uiso 1 1 calc R . .
C17 C 0.07467(19) 0.2406(4) 0.22995(15) 0.0356(8) Uani 1 1 d . . .
C18 C 0.0748(2) 0.1622(5) 0.27607(17) 0.0472(10) Uani 1 1 d . . .
H18 H 0.1164 0.1484 0.3077 0.057 Uiso 1 1 calc R . .
C19 C 0.0121(3) 0.1043(5) 0.2746(2) 0.0595(13) Uani 1 1 d . . .
H19 H 0.0108 0.0495 0.3050 0.071 Uiso 1 1 calc R . .
C20 C -0.0479(3) 0.1283(5) 0.2282(2) 0.0617(13) Uani 1 1 d . . .
H20 H -0.0910 0.0894 0.2258 0.074 Uiso 1 1 calc R . .
C21 C -0.0430(2) 0.2118(6) 0.1848(2) 0.0633(13) Uani 1 1 d . . .
H21 H -0.0844 0.2297 0.1534 0.076 Uiso 1 1 calc R . .
C22 C 0.26945(19) 0.5695(4) 0.13689(14) 0.0324(8) Uani 1 1 d . . .
C23 C 0.2403(2) 0.7003(5) 0.14629(18) 0.0511(11) Uani 1 1 d . . .
H23 H 0.2254 0.7074 0.1763 0.061 Uiso 1 1 calc R . .
C24 C 0.2336(3) 0.8203(5) 0.11101(19) 0.0620(13) Uani 1 1 d . . .
H24 H 0.2145 0.9084 0.1178 0.074 Uiso 1 1 calc R . .
C25 C 0.2542(2) 0.8121(5) 0.06637(17) 0.0517(11) Uani 1 1 d . . .
H25 H 0.2493 0.8939 0.0429 0.062 Uiso 1 1 calc R . .
C26 C 0.2825(2) 0.6824(5) 0.05639(17) 0.0460(10) Uani 1 1 d . . .
H26 H 0.2963 0.6761 0.0258 0.055 Uiso 1 1 calc R . .
C27 C 0.29064(19) 0.5606(4) 0.09143(15) 0.0375(9) Uani 1 1 d . . .
H27 H 0.3102 0.4733 0.0846 0.045 Uiso 1 1 calc R . .
C28 C 0.3569(2) 0.3160(4) 0.18808(15) 0.0368(9) Uani 1 1 d . . .
C29 C 0.3596(2) 0.1621(5) 0.18785(17) 0.0462(10) Uani 1 1 d . . .
H29 H 0.3199 0.1073 0.1849 0.055 Uiso 1 1 calc R . .
C30 C 0.4203(3) 0.0900(6) 0.19194(19) 0.0636(14) Uani 1 1 d . . .
H30 H 0.4220 -0.0131 0.1920 0.076 Uiso 1 1 calc R . .
C31 C 0.4789(3) 0.1726(7) 0.1959(2) 0.0715(16) Uani 1 1 d . . .
H31 H 0.5198 0.1241 0.1980 0.086 Uiso 1 1 calc R . .
C32 C 0.4776(2) 0.3229(7) 0.1968(2) 0.0632(14) Uani 1 1 d . . .
H32 H 0.5175 0.3768 0.1998 0.076 Uiso 1 1 calc R . .
C33 C 0.4165(2) 0.3962(5) 0.19316(17) 0.0495(11) Uani 1 1 d . . .
H33 H 0.4156 0.4994 0.1942 0.059 Uiso 1 1 calc R . .
C34 C 0.40320(19) 0.3727(4) 0.35357(15) 0.0371(9) Uani 1 1 d . . .
C35 C 0.4485(2) 0.2849(4) 0.33843(17) 0.0435(10) Uani 1 1 d . . .
H35 H 0.4303 0.2216 0.3074 0.052 Uiso 1 1 calc R . .
C36 C 0.5205(2) 0.2904(5) 0.3690(2) 0.0536(12) Uani 1 1 d . . .
H36 H 0.5503 0.2295 0.3588 0.064 Uiso 1 1 calc R . .
C37 C 0.5485(2) 0.3848(6) 0.41426(19) 0.0581(13) Uani 1 1 d . . .
H37 H 0.5971 0.3887 0.4345 0.070 Uiso 1 1 calc R . .
C38 C 0.5048(2) 0.4728(6) 0.42944(19) 0.0622(13) Uani 1 1 d . . .
H38 H 0.5237 0.5380 0.4598 0.075 Uiso 1 1 calc R . .
C39 C 0.4319(2) 0.4659(5) 0.39978(16) 0.0494(11) Uani 1 1 d . . .
H39 H 0.4023 0.5244 0.4111 0.059 Uiso 1 1 calc R . .
C40 C 0.26948(18) 0.4758(4) 0.35412(15) 0.0346(9) Uani 1 1 d . . .
C41 C 0.2697(2) 0.6286(4) 0.35434(16) 0.0416(10) Uani 1 1 d . . .
H41 H 0.2893 0.6798 0.3323 0.050 Uiso 1 1 calc R . .
C42 C 0.2412(2) 0.7067(5) 0.38717(17) 0.0481(11) Uani 1 1 d . . .
H42 H 0.2417 0.8099 0.3874 0.058 Uiso 1 1 calc R . .
C43 C 0.2120(2) 0.6302(5) 0.41949(17) 0.0516(11) Uani 1 1 d . . .
H43 H 0.1924 0.6819 0.4414 0.062 Uiso 1 1 calc R . .
C44 C 0.2117(2) 0.4769(6) 0.41943(18) 0.0582(12) Uani 1 1 d . . .
H44 H 0.1923 0.4257 0.4416 0.070 Uiso 1 1 calc R . .
C45 C 0.2398(2) 0.3996(5) 0.38669(16) 0.0456(10) Uani 1 1 d . . .
H45 H 0.2389 0.2964 0.3864 0.055 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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'
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
P2 Pd1 S2 98.94(5) . . ?
P2 Pd1 S3 177.32(4) . . ?
S2 Pd1 S3 82.25(5) . . ?
P2 Pd1 S4 82.39(4) . . ?
S2 Pd1 S4 178.08(4) . . ?
S3 Pd1 S4 96.36(4) . . ?
P2 Pd1 Pd2 98.66(3) . . ?
S2 Pd1 Pd2 127.43(4) . . ?
S3 Pd1 Pd2 78.74(3) . . ?
S4 Pd1 Pd2 50.85(3) . . ?
N3 Pd2 P1 172.63(9) . . ?
N3 Pd2 S1 92.05(9) . . ?
P1 Pd2 S1 86.84(4) . . ?
N3 Pd2 S4 90.78(9) . . ?
P1 Pd2 S4 91.13(4) . . ?
S1 Pd2 S4 173.16(4) . . ?
N3 Pd2 Pd1 93.34(9) . . ?
P1 Pd2 Pd1 82.35(4) . . ?
S1 Pd2 Pd1 134.81(3) . . ?
S4 Pd2 Pd1 51.14(3) . . ?
C28 P1 C22 105.05(17) . . ?
C28 P1 C1 104.73(17) . . ?
C22 P1 C1 102.27(16) . . ?
C28 P1 Pd2 112.77(13) . . ?
C22 P1 Pd2 116.33(12) . . ?
C1 P1 Pd2 114.38(12) . . ?
C34 P2 C40 104.78(17) . . ?
C34 P2 C1 103.46(17) . . ?
C40 P2 C1 101.99(17) . . ?
C34 P2 Pd1 123.73(13) . . ?
C40 P2 Pd1 114.01(12) . . ?
C1 P2 Pd1 106.32(12) . . ?
C2 S1 Pd2 103.51(14) . . ?
C7 S2 Pd1 105.79(17) . . ?
C17 S4 Pd2 112.03(12) . . ?
C17 S4 Pd1 107.23(13) . . ?
Pd2 S4 Pd1 78.02(4) . . ?
C12 S3 Pd1 115.28(14) . . ?
C2 N1 C6 117.3(4) . . ?
C7 N2 C11 116.9(5) . . ?
C16 N3 C12 119.7(4) . . ?
C16 N3 Pd2 120.0(3) . . ?
C12 N3 Pd2 120.2(3) . . ?
C17 N4 C21 116.4(4) . . ?
P1 C1 P2 116.77(19) . . ?
N1 C2 C3 121.5(4) . . ?
N1 C2 S1 115.0(3) . . ?
C3 C2 S1 123.5(3) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C5 120.2(5) . . ?
C6 C5 C4 117.5(5) . . ?
C5 C6 N1 123.7(5) . . ?
N2 C7 C8 122.1(5) . . ?
N2 C7 S2 119.2(3) . . ?
C8 C7 S2 118.6(4) . . ?
C9 C8 C7 119.1(6) . . ?
C10 C9 C8 120.0(6) . . ?
C9 C10 C11 117.9(6) . . ?
N2 C11 C10 124.0(7) . . ?
N3 C12 C13 118.2(4) . . ?
N3 C12 S3 123.7(3) . . ?
C13 C12 S3 117.9(3) . . ?
C14 C13 C12 121.1(5) . . ?
C13 C14 C15 120.4(5) . . ?
C14 C15 C16 117.3(4) . . ?
N3 C16 C15 123.2(4) . . ?
N4 C17 C18 123.3(4) . . ?
N4 C17 S4 116.1(3) . . ?
C18 C17 S4 120.2(3) . . ?
C17 C18 C19 118.7(4) . . ?
C20 C19 C18 119.2(4) . . ?
C19 C20 C21 117.9(4) . . ?
N4 C21 C20 124.5(4) . . ?
C23 C22 C27 119.3(3) . . ?
C23 C22 P1 119.7(3) . . ?
C27 C22 P1 120.9(3) . . ?
C24 C23 C22 119.7(4) . . ?
C25 C24 C23 121.2(4) . . ?
C24 C25 C26 119.4(4) . . ?
C25 C26 C27 120.7(4) . . ?
C26 C27 C22 119.7(4) . . ?
C33 C28 C29 119.2(4) . . ?
C33 C28 P1 120.9(3) . . ?
C29 C28 P1 119.9(3) . . ?
C30 C29 C28 120.6(4) . . ?
C29 C30 C31 119.2(5) . . ?
C32 C31 C30 121.1(5) . . ?
C31 C32 C33 119.8(5) . . ?
C28 C33 C32 120.0(4) . . ?
C39 C34 C35 118.4(4) . . ?
C39 C34 P2 121.0(3) . . ?
C35 C34 P2 120.6(3) . . ?
C34 C35 C36 120.5(4) . . ?
C37 C36 C35 120.6(4) . . ?
C38 C37 C36 119.6(4) . . ?
C37 C38 C39 120.4(4) . . ?
C34 C39 C38 120.4(4) . . ?
C41 C40 C45 119.6(4) . . ?
C41 C40 P2 122.1(3) . . ?
C45 C40 P2 118.3(3) . . ?
C40 C41 C42 120.5(4) . . ?
C43 C42 C41 119.5(4) . . ?
C42 C43 C44 120.2(4) . . ?
C45 C44 C43 120.3(4) . . ?
C44 C45 C40 119.9(4) . . ?
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 P2 2.2837(11) . ?
Pd1 S2 2.3262(12) . ?
Pd1 S3 2.3515(11) . ?
Pd1 S4 2.3548(11) . ?
Pd1 Pd2 2.9584(9) . ?
Pd2 N3 2.098(3) . ?
Pd2 P1 2.2573(11) . ?
Pd2 S1 2.3361(11) . ?
Pd2 S4 2.3453(10) . ?
P1 C28 1.817(4) . ?
P1 C22 1.821(4) . ?
P1 C1 1.840(3) . ?
P2 C34 1.829(4) . ?
P2 C40 1.833(4) . ?
P2 C1 1.864(3) . ?
S1 C2 1.754(4) . ?
S2 C7 1.741(5) . ?
S4 C17 1.790(4) . ?
S3 C12 1.742(4) . ?
N1 C2 1.343(5) . ?
N1 C6 1.359(6) . ?
N2 C7 1.323(6) . ?
N2 C11 1.352(6) . ?
N3 C16 1.343(5) . ?
N3 C12 1.352(5) . ?
N4 C17 1.325(5) . ?
N4 C21 1.327(5) . ?
C2 C3 1.369(6) . ?
C3 C4 1.357(6) . ?
C4 C5 1.372(7) . ?
C5 C6 1.353(7) . ?
C7 C8 1.396(6) . ?
C8 C9 1.367(8) . ?
C9 C10 1.350(9) . ?
C10 C11 1.377(8) . ?
C12 C13 1.394(6) . ?
C13 C14 1.358(7) . ?
C14 C15 1.362(7) . ?
C15 C16 1.374(6) . ?
C17 C18 1.373(5) . ?
C18 C19 1.373(6) . ?
C19 C20 1.359(6) . ?
C20 C21 1.374(6) . ?
C22 C23 1.383(5) . ?
C22 C27 1.390(5) . ?
C23 C24 1.379(5) . ?
C24 C25 1.363(6) . ?
C25 C26 1.372(6) . ?
C26 C27 1.384(5) . ?
C28 C33 1.382(5) . ?
C28 C29 1.388(5) . ?
C29 C30 1.372(6) . ?
C30 C31 1.383(7) . ?
C31 C32 1.354(7) . ?
C32 C33 1.388(6) . ?
C34 C39 1.382(5) . ?
C34 C35 1.384(5) . ?
C35 C36 1.381(6) . ?
C36 C37 1.370(6) . ?
C37 C38 1.361(6) . ?
C38 C39 1.393(6) . ?
C40 C41 1.376(5) . ?
C40 C45 1.387(5) . ?
C41 C42 1.386(5) . ?
C42 C43 1.376(6) . ?
C43 C44 1.381(6) . ?
C44 C45 1.374(6) . ?
