#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:16:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179746 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004252.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_7004252
loop_
_publ_author_name
'Hadzovic, Alen'
'Janetzko, John'
'Song, Datong'
_publ_section_title
;
 Novel dinuclear and trinuclear palladium β-diiminate complexes
 containing amido--chloro double-bridges
;
_journal_issue                   25
_journal_name_full               'Dalton Transactions'
_journal_page_first              3279
_journal_page_last               3281
_journal_paper_doi               10.1039/b804792h
_journal_year                    2008
_chemical_formula_sum            'C50 H54 Cl N5 Pd2'
_chemical_formula_weight         973.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                106.2391(18)
_cell_angle_beta                 105.9472(18)
_cell_angle_gamma                97.1865(16)
_cell_formula_units_Z            2
_cell_length_a                   12.5418(4)
_cell_length_b                   13.5019(4)
_cell_length_c                   15.5413(5)
_cell_measurement_reflns_used    23738
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.97
_cell_volume                     2370.66(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23738
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.842
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.064
_refine_diff_density_min         -0.039
_refine_diff_density_rms         0.005
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0990P)²+0.0037P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                6665
_reflns_number_total             9277
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b804792h.txt
_cod_data_source_block           compound4
_cod_original_cell_volume        2370.66(13)
_cod_database_code               7004252
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
Pd1 Pd 1.21251(3) 0.44827(3) 0.88796(3) 0.0518(7) Uani 1 1 d . . .
Pd2 Pd 1.01174(3) 0.52580(3) 0.77573(3) 0.0546(7) Uani 1 1 d . . .
Cl1 Cl 1.09585(15) 0.38462(13) 0.73064(12) 0.0780(8) Uani 1 1 d . . .
N1 N 1.3107(4) 0.5105(3) 1.0240(3) 0.0518(11) Uani 1 1 d . . .
N2 N 1.2508(4) 0.3053(3) 0.8810(3) 0.0540(12) Uani 1 1 d . . .
N3 N 0.9393(4) 0.6439(3) 0.8265(3) 0.0575(12) Uani 1 1 d . . .
N4 N 0.8645(4) 0.4490(4) 0.6727(3) 0.0655(13) Uani 1 1 d . . .
N5 N 1.1699(4) 0.5894(3) 0.8791(3) 0.0534(11) Uani 1 1 d . . .
H1 H 1.148(4) 0.618(3) 0.931(3) 0.036(11) Uiso 1 1 d . . .
C1 C 1.4826(5) 0.5345(5) 1.1599(4) 0.0660(15) Uani 1 1 d . . .
H1A H 1.4435 0.5709 1.1997 0.099 Uiso 1 1 calc R . .
H1B H 1.5388 0.5849 1.1539 0.099 Uiso 1 1 calc R . .
H1C H 1.5190 0.4871 1.1876 0.099 Uiso 1 1 calc R . .
C1S C 0.8269(11) 0.7370(11) 0.5666(8) 0.149(4) Uani 1 1 d . . .
H1SA H 0.8925 0.7854 0.6088 0.179 Uiso 1 1 calc R . .
C2 C 1.3985(4) 0.4723(4) 1.0632(4) 0.0558(13) Uani 1 1 d . . .
C2S C 0.7513(10) 0.7036(10) 0.5979(8) 0.134(4) Uani 1 1 d . . .
H2SA H 0.7613 0.7294 0.6624 0.161 Uiso 1 1 calc R . .
C3 C 1.4170(4) 0.3718(4) 1.0180(4) 0.0520(13) Uani 1 1 d . . .
H3A H 1.4874 0.3584 1.0446 0.062 Uiso 1 1 calc R . .
C3S C 0.6541(9) 0.6291(9) 0.5373(9) 0.129(3) Uani 1 1 d . . .
H3SA H 0.5961 0.6079 0.5592 0.155 Uiso 1 1 calc R . .
C4 C 1.3437(5) 0.2926(4) 0.9402(4) 0.0577(14) Uani 1 1 d . . .
C4S C 0.6461(10) 0.5873(9) 0.4431(8) 0.129(3) Uani 1 1 d . . .
H4SA H 0.5889 0.5287 0.4030 0.155 Uiso 1 1 calc R . .
C5 C 1.3707(5) 0.1855(4) 0.9228(5) 0.0713(16) Uani 1 1 d . . .
H5A H 1.3087 0.1362 0.9231 0.107 Uiso 1 1 calc R . .
H5B H 1.4385 0.1886 0.9717 0.107 Uiso 1 1 calc R . .
H5C H 1.3822 0.1630 0.8623 0.107 Uiso 1 1 calc R . .
C5S C 0.7178(10) 0.6295(8) 0.4107(8) 0.128(3) Uani 1 1 d . . .
H5SA H 0.7041 0.6098 0.3457 0.154 Uiso 1 1 calc R . .
C6 C 1.2838(5) 0.6014(4) 1.0798(4) 0.0558(13) Uani 1 1 d . . .
C6S C 0.8138(10) 0.7029(10) 0.4711(7) 0.137(4) Uani 1 1 d . . .
H6SA H 0.8687 0.7292 0.4484 0.165 Uiso 1 1 calc R . .
C7 C 1.3559(5) 0.7003(4) 1.1131(4) 0.0633(15) Uani 1 1 d . . .
H7A H 1.4220 0.7092 1.0973 0.076 Uiso 1 1 calc R . .
C8 C 1.3285(6) 0.7871(5) 1.1710(5) 0.0776(18) Uani 1 1 d . . .
H8A H 1.3775 0.8532 1.1946 0.093 Uiso 1 1 calc R . .
C9 C 1.2299(6) 0.7745(5) 1.1928(4) 0.0747(18) Uani 1 1 d . . .
H9A H 1.2125 0.8320 1.2314 0.090 Uiso 1 1 calc R . .
C10 C 1.1560(6) 0.6761(5) 1.1572(4) 0.0696(16) Uani 1 1 d . . .
H10A H 1.0884 0.6681 1.1710 0.083 Uiso 1 1 calc R . .
C11 C 1.1831(5) 0.5896(4) 1.1010(4) 0.0576(14) Uani 1 1 d . . .
H11A H 1.1337 0.5237 1.0775 0.069 Uiso 1 1 calc R . .
C12 C 1.1793(5) 0.2163(4) 0.8041(4) 0.0605(14) Uani 1 1 d . . .
C13 C 1.2047(6) 0.1784(5) 0.7213(5) 0.0782(18) Uani 1 1 d . . .
H13A H 1.2714 0.2111 0.7163 0.094 Uiso 1 1 calc R . .
C14 C 1.1339(7) 0.0939(5) 0.6466(5) 0.087(2) Uani 1 1 d . . .
H14A H 1.1532 0.0698 0.5919 0.104 Uiso 1 1 calc R . .
C15 C 1.0344(7) 0.0444(5) 0.6519(5) 0.0828(19) Uani 1 1 d . . .
H15A H 0.9868 -0.0133 0.6013 0.099 Uiso 1 1 calc R . .
C16 C 1.0056(5) 0.0809(4) 0.7328(4) 0.0717(16) Uani 1 1 d . . .
H16A H 0.9380 0.0482 0.7366 0.086 Uiso 1 1 calc R . .
C17 C 1.0770(5) 0.1662(4) 0.8083(4) 0.0639(15) Uani 1 1 d . . .
H17A H 1.0569 0.1905 0.8625 0.077 Uiso 1 1 calc R . .
C18 C 0.7847(6) 0.7206(5) 0.8668(5) 0.0787(18) Uani 1 1 d . . .
H18A H 0.8188 0.7351 0.9337 0.118 Uiso 1 1 calc R . .
H18B H 0.7036 0.6999 0.8498 0.118 Uiso 1 1 calc R . .
H18C H 0.8039 0.7830 0.8512 0.118 Uiso 1 1 calc R . .
C19 C 0.8284(5) 0.6324(5) 0.8132(4) 0.0644(15) Uani 1 1 d . . .
C20 C 0.7479(5) 0.5440(5) 0.7501(5) 0.0742(17) Uani 1 1 d . . .
H20A H 0.6755 0.5380 0.7555 0.089 Uiso 1 1 calc R . .
C21 C 0.7628(5) 0.4617(5) 0.6783(5) 0.0738(17) Uani 1 1 d . . .
C22 C 0.6547(6) 0.3877(6) 0.6040(6) 0.100(2) Uani 1 1 d . . .
H22A H 0.6609 0.3157 0.5955 0.151 Uiso 1 1 calc R . .
H22B H 0.6445 0.4009 0.5450 0.151 Uiso 1 1 calc R . .
H22C H 0.5907 0.3999 0.6247 0.151 Uiso 1 1 calc R . .
C23 C 1.0102(5) 0.7483(4) 0.8759(4) 0.0565(13) Uani 1 1 d . . .
C24 C 1.0462(5) 0.7910(5) 0.9738(4) 0.0657(15) Uani 1 1 d . . .
H24A H 1.0292 0.7501 1.0095 0.079 Uiso 1 1 calc R . .
C25 C 1.1077(6) 0.8948(5) 1.0189(5) 0.0742(17) Uani 1 1 d . . .
H25A H 1.1317 0.9229 1.0847 0.089 Uiso 1 1 calc R . .
C26 C 1.1330(6) 0.9555(5) 0.9676(5) 0.0779(18) Uani 1 1 d . . .
H26A H 1.1713 1.0258 0.9980 0.093 Uiso 1 1 calc R . .
C27 C 1.1019(5) 0.9127(4) 0.8706(5) 0.0721(17) Uani 1 1 d . . .
H27A H 1.1226 0.9536 0.8361 0.087 Uiso 1 1 calc R . .
C28 C 1.0405(5) 0.8103(4) 0.8238(4) 0.0628(14) Uani 1 1 d . . .
H28A H 1.0194 0.7824 0.7581 0.075 Uiso 1 1 calc R . .
C29 C 0.8694(5) 0.3749(5) 0.5889(4) 0.0695(16) Uani 1 1 d . . .
C30 C 0.8611(6) 0.2692(5) 0.5787(5) 0.0802(18) Uani 1 1 d . . .
H30A H 0.8521 0.2450 0.6273 0.096 Uiso 1 1 calc R . .
C31 C 0.8663(7) 0.1979(6) 0.4956(5) 0.089(2) Uani 1 1 d . . .
H31A H 0.8589 0.1265 0.4890 0.106 Uiso 1 1 calc R . .
C32 C 0.8818(6) 0.2317(6) 0.4252(5) 0.091(2) Uani 1 1 d . . .
H32A H 0.8847 0.1838 0.3702 0.110 Uiso 1 1 calc R . .
C33 C 0.8933(6) 0.3377(6) 0.4353(5) 0.087(2) Uani 1 1 d . . .
H33A H 0.9048 0.3613 0.3871 0.105 Uiso 1 1 calc R . .
C34 C 0.8878(6) 0.4092(5) 0.5167(4) 0.0761(17) Uani 1 1 d . . .
H34A H 0.8965 0.4806 0.5231 0.091 Uiso 1 1 calc R . .
C35 C 1.2474(4) 0.6542(4) 0.8545(4) 0.0556(13) Uani 1 1 d . . .
C36 C 1.2776(5) 0.6149(4) 0.7742(4) 0.0592(14) Uani 1 1 d . . .
H36A H 1.2483 0.5445 0.7365 0.071 Uiso 1 1 calc R . .
C37 C 1.3507(5) 0.6787(4) 0.7489(4) 0.0605(14) Uani 1 1 d . . .
H37A H 1.3698 0.6497 0.6949 0.073 Uiso 1 1 calc R . .
C38 C 1.3962(4) 0.7850(4) 0.8021(4) 0.0576(13) Uani 1 1 d . . .
C39 C 1.3654(5) 0.8226(4) 0.8826(4) 0.0603(14) Uani 1 1 d . . .
H39A H 1.3943 0.8931 0.9199 0.072 Uiso 1 1 calc R . .
C40 C 1.2943(5) 0.7608(4) 0.9098(4) 0.0582(14) Uani 1 1 d . . .
H40A H 1.2771 0.7896 0.9648 0.070 Uiso 1 1 calc R . .
C41 C 1.4716(5) 0.8580(4) 0.7732(4) 0.0645(15) Uani 1 1 d . . .
C42 C 1.5069(8) 0.7962(6) 0.6893(6) 0.100(2) Uani 1 1 d . . .
H42A H 1.5450 0.7436 0.7062 0.150 Uiso 1 1 calc R . .
H42B H 1.5570 0.8441 0.6750 0.150 Uiso 1 1 calc R . .
H42C H 1.4404 0.7624 0.6348 0.150 Uiso 1 1 calc R . .
C43 C 1.4044(6) 0.9379(5) 0.7413(5) 0.087(2) Uani 1 1 d . . .
H43A H 1.3845 0.9795 0.7932 0.130 Uiso 1 1 calc R . .
H43B H 1.3365 0.9000 0.6893 0.130 Uiso 1 1 calc R . .
H43C H 1.4508 0.9835 0.7217 0.130 Uiso 1 1 calc R . .
C44 C 1.5794(6) 0.9181(5) 0.8552(5) 0.0802(18) Uani 1 1 d . . .
H44A H 1.5601 0.9638 0.9055 0.120 Uiso 1 1 calc R . .
H44B H 1.6281 0.9596 0.8341 0.120 Uiso 1 1 calc R . .
H44C H 1.6182 0.8688 0.8779 0.120 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'
Cl Cl 0.1484 0.1585 '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
N1 Pd1 N2 91.25(16) . . ?
N1 Pd1 N5 94.48(17) . . ?
N2 Pd1 N5 173.66(17) . . ?
N1 Pd1 Cl1 176.96(12) . . ?
N2 Pd1 Cl1 91.78(13) . . ?
N5 Pd1 Cl1 82.50(13) . . ?
N1 Pd1 Pd2 129.33(11) . . ?
N2 Pd1 Pd2 134.87(13) . . ?
N5 Pd1 Pd2 41.19(12) . . ?
Cl1 Pd1 Pd2 47.80(4) . . ?
N4 Pd2 N3 90.64(19) . . ?
N4 Pd2 N5 173.58(17) . . ?
N3 Pd2 N5 95.51(18) . . ?
N4 Pd2 Cl1 91.24(15) . . ?
N3 Pd2 Cl1 174.17(12) . . ?
N5 Pd2 Cl1 82.46(13) . . ?
N4 Pd2 Pd1 132.69(13) . . ?
N3 Pd2 Pd1 127.93(13) . . ?
N5 Pd2 Pd1 41.14(11) . . ?
Cl1 Pd2 Pd1 47.81(4) . . ?
Pd2 Cl1 Pd1 84.39(6) . . ?
C2 N1 C6 119.9(4) . . ?
C2 N1 Pd1 123.8(3) . . ?
C6 N1 Pd1 116.3(3) . . ?
C4 N2 C12 119.1(4) . . ?
C4 N2 Pd1 123.3(3) . . ?
C12 N2 Pd1 117.4(3) . . ?
C19 N3 C23 117.8(4) . . ?
C19 N3 Pd2 123.8(4) . . ?
C23 N3 Pd2 118.3(3) . . ?
C21 N4 C29 118.2(5) . . ?
C21 N4 Pd2 124.1(4) . . ?
C29 N4 Pd2 117.7(4) . . ?
C35 N5 Pd1 114.9(3) . . ?
C35 N5 Pd2 114.4(3) . . ?
Pd1 N5 Pd2 97.67(17) . . ?
C2S C1S C6S 121.4(13) . . ?
N1 C2 C3 122.7(5) . . ?
N1 C2 C1 120.9(5) . . ?
C3 C2 C1 116.3(4) . . ?
C1S C2S C3S 120.8(12) . . ?
C4 C3 C2 127.8(5) . . ?
C2S C3S C4S 117.8(10) . . ?
N2 C4 C3 124.3(4) . . ?
N2 C4 C5 119.1(5) . . ?
C3 C4 C5 116.6(5) . . ?
C5S C4S C3S 120.1(11) . . ?
C4S C5S C6S 120.8(11) . . ?
C7 C6 C11 119.7(5) . . ?
C7 C6 N1 121.4(5) . . ?
C11 C6 N1 118.9(5) . . ?
C5S C6S C1S 118.1(11) . . ?
C6 C7 C8 119.6(5) . . ?
C9 C8 C7 120.3(6) . . ?
C8 C9 C10 120.2(5) . . ?
C9 C10 C11 119.9(6) . . ?
C10 C11 C6 120.3(5) . . ?
C13 C12 C17 117.5(5) . . ?
C13 C12 N2 122.0(5) . . ?
C17 C12 N2 120.5(5) . . ?
C14 C13 C12 121.6(6) . . ?
C13 C14 C15 120.4(6) . . ?
C14 C15 C16 119.6(6) . . ?
C15 C16 C17 120.1(6) . . ?
C16 C17 C12 120.8(5) . . ?
N3 C19 C20 123.7(5) . . ?
N3 C19 C18 119.7(6) . . ?
C20 C19 C18 116.5(5) . . ?
C19 C20 C21 127.4(5) . . ?
N4 C21 C20 123.0(6) . . ?
N4 C21 C22 120.6(6) . . ?
C20 C21 C22 116.3(6) . . ?
C24 C23 C28 118.8(5) . . ?
C24 C23 N3 121.7(5) . . ?
C28 C23 N3 119.5(5) . . ?
C23 C24 C25 120.2(5) . . ?
C26 C25 C24 120.5(6) . . ?
C25 C26 C27 119.9(6) . . ?
C26 C27 C28 121.0(6) . . ?
C27 C28 C23 119.5(6) . . ?
C30 C29 C34 118.3(6) . . ?
C30 C29 N4 121.5(5) . . ?
C34 C29 N4 120.1(6) . . ?
C29 C30 C31 120.4(6) . . ?
C32 C31 C30 120.7(7) . . ?
C31 C32 C33 119.6(7) . . ?
C32 C33 C34 120.5(6) . . ?
C33 C34 C29 120.4(6) . . ?
C36 C35 C40 117.5(5) . . ?
C36 C35 N5 121.2(5) . . ?
C40 C35 N5 121.3(4) . . ?
C35 C36 C37 121.3(5) . . ?
C36 C37 C38 121.8(5) . . ?
C39 C38 C37 115.9(5) . . ?
C39 C38 C41 121.2(5) . . ?
C37 C38 C41 122.8(5) . . ?
C40 C39 C38 123.4(5) . . ?
C39 C40 C35 120.1(5) . . ?
C44 C41 C38 111.0(5) . . ?
C44 C41 C42 107.9(6) . . ?
C38 C41 C42 111.8(5) . . ?
C44 C41 C43 109.4(5) . . ?
C38 C41 C43 108.8(5) . . ?
C42 C41 C43 107.9(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
Pd1 N1 2.002(4) . ?
Pd1 N2 2.028(4) . ?
Pd1 N5 2.072(4) . ?
Pd1 Cl1 2.3241(17) . ?
Pd1 Pd2 3.1218(5) . ?
Pd2 N4 2.004(5) . ?
Pd2 N3 2.011(4) . ?
Pd2 N5 2.075(4) . ?
Pd2 Cl1 2.3237(16) . ?
N1 C2 1.341(6) . ?
N1 C6 1.428(6) . ?
N2 C4 1.334(7) . ?
N2 C12 1.419(7) . ?
N3 C19 1.330(7) . ?
N3 C23 1.440(7) . ?
N4 C21 1.331(8) . ?
N4 C29 1.424(8) . ?
N5 C35 1.426(6) . ?
C1 C2 1.509(8) . ?
C1S C2S 1.268(14) . ?
C1S C6S 1.381(14) . ?
C2 C3 1.423(7) . ?
C2S C3S 1.384(15) . ?
C3 C4 1.368(8) . ?
C3S C4S 1.385(14) . ?
C4 C5 1.495(7) . ?
C4S C5S 1.291(13) . ?
C5S C6S 1.368(14) . ?
C6 C7 1.387(7) . ?
C6 C11 1.392(7) . ?
C7 C8 1.408(8) . ?
C8 C9 1.373(9) . ?
C9 C10 1.389(9) . ?
C10 C11 1.391(8) . ?
C12 C13 1.385(8) . ?
C12 C17 1.400(8) . ?
C13 C14 1.371(9) . ?
C14 C15 1.374(10) . ?
C15 C16 1.379(9) . ?
C16 C17 1.383(8) . ?
C18 C19 1.508(8) . ?
C19 C20 1.381(9) . ?
C20 C21 1.409(9) . ?
C21 C22 1.525(9) . ?
C23 C24 1.386(8) . ?
C23 C28 1.403(7) . ?
C24 C25 1.390(9) . ?
C25 C26 1.361(9) . ?
C26 C27 1.375(9) . ?
C27 C28 1.378(8) . ?
C29 C30 1.379(9) . ?
C29 C34 1.390(8) . ?
C30 C31 1.401(9) . ?
C31 C32 1.348(10) . ?
C32 C33 1.380(10) . ?
C33 C34 1.385(10) . ?
C35 C36 1.387(7) . ?
C35 C40 1.406(7) . ?
C36 C37 1.388(7) . ?
C37 C38 1.394(7) . ?
C38 C39 1.389(7) . ?
C38 C41 1.522(7) . ?
C39 C40 1.373(7) . ?
C41 C44 1.521(9) . ?
C41 C42 1.546(9) . ?
C41 C43 1.554(8) . ?
