#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101856.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_8101856
loop_
_publ_author_name
'Ma, L.-F.'
'Zhang, Y.-H.'
'Wang, J.-G.'
'Wang, L.-Y.'
_publ_section_title
;
Crystal structure of bis(2,2'-bipyridine-N,N')(N-tosyl-β-alaninato-
O)copper(II) chloride tetra-hydrate, [Cu(C₁₀H⁸N₂)₂(C₁₀H₁₂NO₄S)]
Cl · 4H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              603
_journal_page_last               605
_journal_volume                  220
_journal_year                    2005
_chemical_formula_structural     '[Cu(C10H8N2)2(C10H12NO4S)]Cl &#x00B7; 4H2O'
_chemical_formula_sum            'C30 H36 Cl Cu N5 O8 S'
_chemical_formula_weight         725.69
_chemical_name_systematic
;
bis(2,2'-bipyridine-N,N')(N-tosyl-β-alaninato-O)copper(II) chloride 
tetrahydrate 
;
_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                68.583(2)
_cell_angle_beta                 73.664(2)
_cell_angle_gamma                77.367(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4277(15)
_cell_length_b                   12.785(2)
_cell_length_c                   13.838(2)
_cell_measurement_reflns_used    5814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1634.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       phi/omega
_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  0.0581
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8861
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_T_max  0.8452
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             754
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0833P)²+1.1460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                5182
_reflns_number_total             5958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1635.cff
_cod_data_source_block           12671635
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H36 Cl1 Cu1 N5 O8 S1'
_cod_database_code               8101856
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59810(4) 0.80108(3) 0.74205(3) 0.04158(15) Uani 1 2 i d . . .
S1 S 1.22070(9) 0.42327(8) 0.79266(8) 0.0553(2) Uani 1 2 i d . . .
O1 O 0.7705(2) 0.6973(2) 0.7377(2) 0.0537(6) Uani 1 2 i d . . .
O2 O 0.8536(3) 0.8467(2) 0.6110(2) 0.0668(7) Uani 1 2 i d . . .
O3 O 1.2386(4) 0.5020(3) 0.8371(3) 0.0936(11) Uani 1 2 i d . . .
O4 O 1.3365(3) 0.3575(3) 0.7480(2) 0.0728(8) Uani 1 2 i d . . .
N1 N 0.4757(3) 0.7071(2) 0.8941(2) 0.0470(6) Uani 1 2 i d . . .
N2 N 0.6388(3) 0.8624(2) 0.8438(2) 0.0492(7) Uani 1 2 i d . . .
N3 N 0.4675(3) 0.9400(2) 0.6811(2) 0.0427(6) Uani 1 2 i d . . .
N4 N 0.5330(3) 0.7434(2) 0.6506(2) 0.0432(6) Uani 1 2 i d . . .
N5 N 1.1422(3) 0.4903(3) 0.6998(2) 0.0572(7) Uani 1 2 i d . . .
H5N H 1.1780 0.4888 0.6361 0.069 Uiso 1 2 i d R . .
C1 C 0.3943(4) 0.6305(3) 0.9139(3) 0.0556(8) Uani 1 2 i d . . .
H1 H 0.3872 0.6107 0.8574 0.067 Uiso 1 2 i calc R . .
C2 C 0.3208(4) 0.5797(4) 1.0137(3) 0.0657(10) Uani 1 2 i d . . .
H2 H 0.2656 0.5265 1.0244 0.079 Uiso 1 2 i calc R . .
C3 C 0.3302(5) 0.6082(4) 1.0966(3) 0.0751(12) Uani 1 2 i d . . .
H3 H 0.2808 0.5753 1.1648 0.090 Uiso 1 2 i calc R . .
C4 C 0.4137(5) 0.6868(4) 1.0787(3) 0.0702(11) Uani 1 2 i d . . .
H4 H 0.4213 0.7072 1.1347 0.084 Uiso 1 2 i calc R . .
C5 C 0.4859(3) 0.7348(3) 0.9765(3) 0.0480(7) Uani 1 2 i d . . .
C6 C 0.5780(3) 0.8212(3) 0.9477(3) 0.0493(8) Uani 1 2 i d . . .
C7 C 0.6011(4) 0.8586(4) 1.0230(4) 0.0669(11) Uani 1 2 i d . . .
H7 H 0.5605 0.8286 1.0946 0.080 Uiso 1 2 i calc R . .
C8 C 0.6843(5) 0.9399(4) 0.9910(5) 0.0794(14) Uani 1 2 i d . . .
H8 H 0.6992 0.9666 1.0406 0.095 Uiso 1 2 i calc R . .
C9 C 0.7455(5) 0.9822(4) 0.8854(5) 0.0791(14) Uani 1 2 i d . . .
H9 H 0.8023 1.0375 0.8626 0.095 Uiso 1 2 i calc R . .
C10 C 0.7211(4) 0.9407(3) 0.8133(4) 0.0636(10) Uani 1 2 i d . . .
H10 H 0.7632 0.9683 0.7418 0.076 Uiso 1 2 i calc R . .
C11 C 0.4438(4) 1.0412(3) 0.6959(3) 0.0511(8) Uani 1 2 i d . . .
H11 H 0.4916 1.0533 0.7376 0.061 Uiso 1 2 i calc R . .
C12 C 0.3519(4) 1.1273(3) 0.6520(3) 0.0602(9) Uani 1 2 i d . . .
H12 H 0.3383 1.1964 0.6636 0.072 Uiso 1 2 i calc R . .
C13 C 0.2802(4) 1.1108(3) 0.5908(3) 0.0614(10) Uani 1 2 i d . . .
H13 H 0.2172 1.1683 0.5607 0.074 Uiso 1 2 i calc R . .
C14 C 0.3029(4) 1.0077(3) 0.5746(3) 0.0551(9) Uani 1 2 i d . . .
H14 H 0.2554 0.9947 0.5332 0.066 Uiso 1 2 i calc R . .
C15 C 0.3971(3) 0.9232(3) 0.6206(2) 0.0415(7) Uani 1 2 i d . . .
C16 C 0.4307(3) 0.8101(3) 0.6074(2) 0.0427(7) Uani 1 2 i d . . .
C17 C 0.3637(4) 0.7726(4) 0.5548(3) 0.0566(9) Uani 1 2 i d . . .
H17 H 0.2928 0.8192 0.5254 0.068 Uiso 1 2 i calc R . .
C18 C 0.4037(4) 0.6652(4) 0.5468(3) 0.0658(10) Uani 1 2 i d . . .
H18 H 0.3597 0.6383 0.5125 0.079 Uiso 1 2 i calc R . .
C19 C 0.5089(4) 0.5989(4) 0.5897(3) 0.0639(10) Uani 1 2 i d . . .
H19 H 0.5377 0.5266 0.5845 0.077 Uiso 1 2 i calc R . .
C20 C 0.5718(4) 0.6401(3) 0.6408(3) 0.0545(8) Uani 1 2 i d . . .
H20 H 0.6437 0.5947 0.6694 0.065 Uiso 1 2 i calc R . .
C21 C 1.1135(3) 0.3294(3) 0.8937(3) 0.0496(8) Uani 1 2 i d . . .
C22 C 1.0828(5) 0.3294(4) 0.9978(3) 0.0700(11) Uani 1 2 i d . . .
H22 H 1.1174 0.3794 1.0156 0.084 Uiso 1 2 i calc R . .
C23 C 0.9998(5) 0.2539(4) 1.0750(3) 0.0795(13) Uani 1 2 i d . . .
H23 H 0.9796 0.2538 1.1449 0.095 Uiso 1 2 i calc R . .
C24 C 0.9463(4) 0.1789(4) 1.0518(4) 0.0672(10) Uani 1 2 i d . . .
C25 C 0.9777(4) 0.1816(4) 0.9476(4) 0.0665(10) Uani 1 2 i d . . .
H25 H 0.9424 0.1319 0.9299 0.080 Uiso 1 2 i calc R . .
C26 C 1.0596(4) 0.2556(3) 0.8689(3) 0.0572(9) Uani 1 2 i d . . .
H26 H 1.0787 0.2559 0.7990 0.069 Uiso 1 2 i calc R . .
C27 C 0.8559(6) 0.0969(5) 1.1390(4) 0.1035(19) Uani 1 2 i d . . .
H27A H 0.7876 0.0860 1.1105 0.155 Uiso 1 2 i calc R . .
H27B H 0.8140 0.1273 1.1960 0.155 Uiso 1 2 i calc R . .
H27C H 0.9089 0.0255 1.1654 0.155 Uiso 1 2 i calc R . .
C28 C 1.0056(4) 0.5556(3) 0.7231(4) 0.0664(10) Uani 1 2 i d . . .
H28A H 0.9387 0.5209 0.7129 0.080 Uiso 1 2 i calc R . .
H28B H 0.9829 0.5533 0.7968 0.080 Uiso 1 2 i calc R . .
C29 C 1.0035(3) 0.6748(3) 0.6524(3) 0.0520(8) Uani 1 2 i d . . .
H29A H 1.0317 0.6757 0.5790 0.062 Uiso 1 2 i calc R . .
H29B H 1.0688 0.7091 0.6650 0.062 Uiso 1 2 i calc R . .
C30 C 0.8671(3) 0.7467(3) 0.6668(3) 0.0467(7) Uani 1 2 i d . . .
Cl1 Cl 0.81610(13) 0.38528(13) 0.62640(10) 0.0876(4) Uani 1 2 i d . . .
O5 O 0.1351(3) 0.3790(3) 0.5535(3) 0.0841(9) Uani 1 2 i d . . .
H5A H 0.1506 0.4349 0.5008 0.126 Uiso 1 2 i d R . .
H5B H 0.0545 0.3726 0.5715 0.126 Uiso 1 2 i d R . .
O6 O 0.9221(7) 0.0871(7) 0.5639(6) 0.263(5) Uani 1 2 i d . . .
H6A H 1.0009 0.0884 0.5311 0.394 Uiso 1 2 i d R . .
H6B H 0.8990 0.0245 0.5799 0.394 Uiso 1 2 i d R . .
O7 O 0.5899(5) 0.2203(4) 0.7165(4) 0.1197(14) Uani 1 2 i d . . .
H7A H 0.6460 0.2645 0.6932 0.180 Uiso 1 2 i d R . .
H7B H 0.5156 0.2538 0.7069 0.180 Uiso 1 2 i d R . .
O8 O 0.9453(9) 0.1405(7) 0.7089(8) 0.240(4) Uani 1 2 i d . . .
H8A H 0.9768 0.1325 0.6503 0.360 Uiso 1 2 i d R . .
H8B H 0.9003 0.2028 0.7033 0.360 Uiso 1 2 i d 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Cu1 N4 93.74(10) . . ?
O1 Cu1 N2 92.45(11) . . ?
N4 Cu1 N2 172.63(11) . . ?
O1 Cu1 N3 154.89(11) . . ?
N4 Cu1 N3 80.32(11) . . ?
N2 Cu1 N3 95.67(11) . . ?
O1 Cu1 N1 101.05(10) . . ?
N4 Cu1 N1 96.35(10) . . ?
N2 Cu1 N1 78.53(11) . . ?
N3 Cu1 N1 103.84(10) . . ?
O3 S1 O4 119.6(2) . . ?
O3 S1 N5 108.4(2) . . ?
O4 S1 N5 106.04(18) . . ?
O3 S1 C21 106.81(19) . . ?
O4 S1 C21 108.49(17) . . ?
N5 S1 C21 106.94(17) . . ?
C30 O1 Cu1 111.5(2) . . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Cu1 129.3(2) . . ?
C5 N1 Cu1 112.6(2) . . ?
C10 N2 C6 119.5(3) . . ?
C10 N2 Cu1 123.3(3) . . ?
C6 N2 Cu1 117.2(2) . . ?
C11 N3 C15 118.3(3) . . ?
C11 N3 Cu1 127.9(2) . . ?
C15 N3 Cu1 113.8(2) . . ?
C20 N4 C16 118.9(3) . . ?
C20 N4 Cu1 124.9(2) . . ?
C16 N4 Cu1 115.6(2) . . ?
C28 N5 S1 120.2(3) . . ?
C28 N5 H5N 119.9 . . ?
S1 N5 H5N 120.0 . . ?
N1 C1 C2 123.0(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 114.8(3) . . ?
C4 C5 C6 123.8(3) . . ?
N2 C6 C7 120.8(4) . . ?
N2 C6 C5 116.8(3) . . ?
C7 C6 C5 122.3(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N2 C10 C9 121.8(4) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
N3 C11 C12 122.4(3) . . ?
N3 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 118.9(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N3 C15 C14 121.4(3) . . ?
N3 C15 C16 114.7(3) . . ?
C14 C15 C16 123.9(3) . . ?
N4 C16 C17 121.1(3) . . ?
N4 C16 C15 114.9(3) . . ?
C17 C16 C15 124.0(3) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 119.3(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 119.3(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
N4 C20 C19 122.2(3) . . ?
N4 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C26 C21 C22 119.5(4) . . ?
C26 C21 S1 119.9(3) . . ?
C22 C21 S1 120.6(3) . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 122.3(4) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 117.4(4) . . ?
C25 C24 C27 121.8(5) . . ?
C23 C24 C27 120.7(5) . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N5 110.6(3) . . ?
C29 C28 H28A 109.5 . . ?
N5 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
N5 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 C30 114.4(3) . . ?
C28 C29 H29A 108.6 . . ?
C30 C29 H29A 108.6 . . ?
C28 C29 H29B 108.6 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
O2 C30 O1 123.5(3) . . ?
O2 C30 C29 119.8(3) . . ?
O1 C30 C29 116.7(3) . . ?
H5A O5 H5B 110.9 . . ?
H6A O6 H6B 111.0 . . ?
H7A O7 H7B 110.8 . . ?
H8A O8 H8B 110.7 . . ?
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
Cu1 O1 1.987(2) . ?
Cu1 N4 1.997(3) . ?
Cu1 N2 2.017(3) . ?
Cu1 N3 2.053(3) . ?
Cu1 N1 2.194(3) . ?
S1 O3 1.424(3) . ?
S1 O4 1.436(3) . ?
S1 N5 1.593(3) . ?
S1 C21 1.768(4) . ?
O1 C30 1.283(4) . ?
O2 C30 1.229(4) . ?
N1 C1 1.339(4) . ?
N1 C5 1.348(4) . ?
N2 C10 1.334(5) . ?
N2 C6 1.352(5) . ?
N3 C11 1.342(4) . ?
N3 C15 1.353(4) . ?
N4 C20 1.339(4) . ?
N4 C16 1.346(4) . ?
N5 C28 1.499(5) . ?
N5 H5N 0.8607 . ?
C1 C2 1.373(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.493(5) . ?
C6 C7 1.389(5) . ?
C7 C8 1.368(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(6) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.371(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.479(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.380(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.378(5) . ?
C21 C22 1.386(5) . ?
C22 C23 1.383(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(6) . ?
C24 C27 1.521(6) . ?
C25 C26 1.374(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.480(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.520(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
O5 H5A 0.8200 . ?
O5 H5B 0.8200 . ?
O6 H6A 0.8200 . ?
O6 H6B 0.8200 . ?
O7 H7A 0.8200 . ?
O7 H7B 0.8200 . ?
O8 H8A 0.8200 . ?
O8 H8B 0.8200 . ?
