#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:35:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179147 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310801.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_4310801
loop_
_publ_author_name
'Subrata Kumar Dey'
'Nijhuma Mondal'
'M. Salah El Fallah'
'Ramon Vicente'
'Albert Escuer'
'Xavier Solans'
'M. Font-Bardía'
'T. Matsushita'
'V. Gramlich'
'Samiran Mitra'
_publ_section_title
;
 Crystal Structure and Magnetic Interactions in Nickel(II) Dibridged
 Complexes Formed by Two Azide Groups or by Both Phenolate Oxygen-Azide,
 -Thiocyanate, -Carboxylate, or -Cyanate Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2427
_journal_page_last               2434
_journal_paper_doi               10.1021/ic0352553
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C26 H36 N6 Ni2 O8'
_chemical_formula_weight         678.03
_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                 104.740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1420(10)
_cell_length_b                   13.6980(10)
_cell_length_c                   14.0200(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2998.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.817
_diffrn_measured_fraction_theta_max 0.817
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16838
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    1.313
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0643P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                4553
_reflns_number_total             6422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352553si20031030_111114_3.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4310801
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni -0.276551(19) -0.09572(2) 0.805389(19) 0.03620(10) Uani 1 d . . .
Ni2 Ni -0.21829(2) 0.08390(2) 0.96591(2) 0.04468(11) Uani 1 d . . .
O1 O -0.0535(2) 0.0599(3) 0.7815(3) 0.1424(13) Uani 1 d . . .
O2 O -0.20247(11) -0.18339(12) 0.90594(11) 0.0469(4) Uani 1 d . . .
O3 O -0.11537(12) -0.27163(14) 1.06289(11) 0.0544(5) Uani 1 d . . .
O4 O -0.3802(2) 0.3212(2) 0.8164(3) 0.1189(11) Uani 1 d . . .
O5 O -0.14327(13) -0.04254(14) 1.04348(13) 0.0599(5) Uani 1 d . . .
O6 O -0.30612(11) -0.02104(11) 0.91548(11) 0.0401(4) Uani 1 d . . .
O7 O -0.38933(11) -0.17441(12) 0.83346(12) 0.0469(4) Uani 1 d . . .
N1 N -0.1780(2) 0.0193(3) 0.8381(3) 0.0360(9) Uani 0.50 d P . .
N1' N -0.1705(3) -0.0344(3) 0.7806(3) 0.0510(11) Uani 0.50 d P . .
N2 N -0.26481(13) -0.18597(15) 0.69808(13) 0.0424(5) Uani 1 d . . .
N3 N -0.36261(13) -0.01902(15) 0.68352(14) 0.0431(5) Uani 1 d . . .
N4 N -0.29235(18) 0.18982(18) 0.88718(18) 0.0654(7) Uani 1 d . . .
N5 N -0.26579(15) 0.10289(16) 1.08476(15) 0.0493(5) Uani 1 d . . .
N6 N -0.12162(18) 0.1858(2) 1.04429(19) 0.0724(7) Uani 1 d . . .
C1 C -0.1227(2) 0.0376(2) 0.8137(2) 0.0554(7) Uani 1 d . . .
C2 C -0.17696(14) -0.27112(18) 0.89346(16) 0.0398(5) Uani 1 d . . .
C3 C -0.13026(16) -0.32423(19) 0.97684(18) 0.0439(6) Uani 1 d . . .
C4 C -0.1044(2) -0.4190(2) 0.9693(2) 0.0592(7) Uani 1 d . . .
H4 H -0.0758 -0.4530 1.0254 0.071 Uiso 1 calc R . .
C5 C -0.1214(2) -0.4638(2) 0.8762(2) 0.0660(8) Uani 1 d . . .
H5 H -0.1040 -0.5279 0.8706 0.079 Uiso 1 calc R . .
C6 C -0.1622(2) -0.4151(2) 0.7965(2) 0.0560(7) Uani 1 d . . .
H6 H -0.1721 -0.4459 0.7355 0.067 Uiso 1 calc R . .
C7 C -0.19109(16) -0.31871(19) 0.80029(17) 0.0441(6) Uani 1 d . . .
C8 C -0.23345(16) -0.27195(19) 0.70906(17) 0.0445(6) Uani 1 d . . .
H8 H -0.2385 -0.3084 0.6519 0.053 Uiso 1 calc R . .
C9 C -0.30428(18) -0.1494(2) 0.59914(16) 0.0510(7) Uani 1 d . . .
H9 H -0.3191 -0.2032 0.5530 0.061 Uiso 1 calc R . .
H9A H -0.2649 -0.1067 0.5771 0.061 Uiso 1 calc R . .
C10 C -0.38343(18) -0.0942(2) 0.60444(18) 0.0509(7) Uani 1 d . . .
H10 H -0.4081 -0.0629 0.5415 0.061 Uiso 1 calc R . .
H10A H -0.4255 -0.1393 0.6177 0.061 Uiso 1 calc R . .
C12 C -0.3239(2) 0.0667(2) 0.65025(19) 0.0563(7) Uani 1 d . . .
H12 H -0.3504 0.0783 0.5817 0.068 Uiso 1 calc R . .
H12B H -0.2637 0.0557 0.6590 0.068 Uiso 1 calc R . .
H12A H -0.3322 0.1226 0.6881 0.068 Uiso 1 calc R . .
C11 C -0.44302(19) 0.0128(2) 0.7080(2) 0.0618(8) Uani 1 d . . .
H11 H -0.4833 0.0348 0.6491 0.074 Uiso 1 calc R . .
H11A H -0.4305 0.0652 0.7549 0.074 Uiso 1 calc R . .
H11B H -0.4670 -0.0410 0.7357 0.074 Uiso 1 calc R . .
C13 C -0.0643(2) -0.3156(3) 1.14945(19) 0.0681(9) Uani 1 d . . .
H13 H -0.0207 -0.2707 1.1822 0.082 Uiso 1 calc R . .
H13A H -0.0380 -0.3736 1.1321 0.082 Uiso 1 calc R . .
H13B H -0.0996 -0.3324 1.1927 0.082 Uiso 1 calc R . .
C14 C -0.3348(2) 0.2527(3) 0.8539(2) 0.0646(8) Uani 1 d . . .
C15 C -0.35997(15) -0.05942(18) 0.96215(15) 0.0373(5) Uani 1 d . . .
C16 C -0.40775(15) -0.14172(18) 0.91939(17) 0.0408(5) Uani 1 d . . .
C17 C -0.46858(18) -0.1831(2) 0.9610(2) 0.0540(7) Uani 1 d . . .
H17 H -0.5008 -0.2359 0.9304 0.065 Uiso 1 calc R . .
C18 C -0.48156(19) -0.1468(2) 1.0464(2) 0.0595(8) Uani 1 d . . .
H18 H -0.5231 -0.1741 1.0736 0.071 Uiso 1 calc R . .
C19 C -0.4332(2) -0.0701(2) 1.0921(2) 0.0562(7) Uani 1 d . . .
H19 H -0.4416 -0.0472 1.1513 0.067 Uiso 1 calc R . .
C20 C -0.37156(17) -0.02496(18) 1.05280(16) 0.0438(6) Uani 1 d . . .
C21 C -0.32477(19) 0.0556(2) 1.10672(18) 0.0519(7) Uani 1 d . . .
H21 H -0.3399 0.0746 1.1637 0.062 Uiso 1 calc R . .
C22 C -0.2236(3) 0.1820(3) 1.1474(3) 0.0841(11) Uani 1 d . . .
H22 H -0.2528 0.2429 1.1252 0.101 Uiso 1 calc R . .
H22A H -0.2269 0.1705 1.2146 0.101 Uiso 1 calc R . .
C23 C -0.1368(4) 0.1898(6) 1.1455(4) 0.128(4) Uani 1 d . . .
H23 H -0.1049 0.1374 1.1848 0.250 Uiso 1 calc R . .
H23A H -0.1142 0.2510 1.1763 0.250 Uiso 1 calc R . .
C24 C -0.0327(3) 0.1522(4) 1.0624(4) 0.066(2) Uani 1 d . . .
H24 H -0.0273 0.0890 1.0930 0.164 Uiso 1 calc R . .
H24A H 0.0045 0.1975 1.1052 0.164 Uiso 1 calc R . .
H24B H -0.0170 0.1480 1.0009 0.164 Uiso 1 calc R . .
C25 C -0.1225(3) 0.2796(3) 0.9973(4) 0.096(2) Uani 1 d . . .
H25 H -0.1790 0.3070 0.9843 0.163 Uiso 1 calc R . .
H25A H -0.1065 0.2717 0.9363 0.163 Uiso 1 calc R . .
H25B H -0.0826 0.3225 1.0399 0.163 Uiso 1 calc R . .
C26 C -0.41951(19) -0.2688(2) 0.7996(2) 0.0593(7) Uani 1 d . . .
H26 H -0.4031 -0.2834 0.7400 0.071 Uiso 1 calc R . .
H26A H -0.4808 -0.2705 0.7869 0.071 Uiso 1 calc R . .
H26B H -0.3951 -0.3164 0.8491 0.071 Uiso 1 calc R . .
O1W O -0.3317(2) -0.4929(2) 0.8923(3) 0.1372(13) Uani 1 d . . .
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'
Ni Ni 0.3393 1.1124 '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'
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
N2 Ni1 O2 90.29(7) . . ?
N2 Ni1 O6 169.45(8) . . ?
O2 Ni1 O6 88.89(7) . . ?
N2 Ni1 N1' 83.13(14) . . ?
O2 Ni1 N1' 89.42(15) . . ?
O6 Ni1 N1' 107.37(13) . . ?
N2 Ni1 N3 82.60(8) . . ?
O2 Ni1 N3 171.84(7) . . ?
O6 Ni1 N3 97.37(7) . . ?
N1' Ni1 N3 93.67(14) . . ?
N2 Ni1 N1 113.50(11) . . ?
O2 Ni1 N1 90.71(11) . . ?
O6 Ni1 N1 77.03(11) . . ?
N1' Ni1 N1 30.40(15) . . ?
N3 Ni1 N1 95.78(11) . . ?
N2 Ni1 O7 94.13(7) . . ?
O2 Ni1 O7 87.37(7) . . ?
O6 Ni1 O7 75.33(6) . . ?
N1' Ni1 O7 175.77(15) . . ?
N3 Ni1 O7 89.16(7) . . ?
N1 Ni1 O7 152.33(11) . . ?
O6 Ni2 N4 93.14(9) . . ?
O6 Ni2 N5 90.02(8) . . ?
N4 Ni2 N5 93.56(10) . . ?
O6 Ni2 N6 170.39(8) . . ?
N4 Ni2 N6 93.68(11) . . ?
N5 Ni2 N6 82.80(10) . . ?
O6 Ni2 O5 82.16(7) . . ?
N4 Ni2 O5 174.95(9) . . ?
N5 Ni2 O5 88.32(8) . . ?
N6 Ni2 O5 91.21(9) . . ?
O6 Ni2 N1 76.06(11) . . ?
N4 Ni2 N1 95.65(13) . . ?
N5 Ni2 N1 163.68(12) . . ?
N6 Ni2 N1 109.96(13) . . ?
O5 Ni2 N1 81.46(11) . . ?
C2 O2 Ni1 127.94(14) . . ?
C3 O3 C13 117.6(2) . . ?
C15 O6 Ni1 119.50(14) . . ?
C15 O6 Ni2 127.00(14) . . ?
Ni1 O6 Ni2 110.44(7) . . ?
C16 O7 C26 116.95(19) . . ?
C16 O7 Ni1 111.20(14) . . ?
C26 O7 Ni1 127.28(15) . . ?
C1 N1 N1' 70.7(3) . . ?
C1 N1 Ni1 136.2(4) . . ?
N1' N1 Ni1 65.5(3) . . ?
C1 N1 Ni2 127.1(3) . . ?
N1' N1 Ni2 160.4(4) . . ?
Ni1 N1 Ni2 96.20(14) . . ?
N1 N1' C1 52.6(3) . . ?
N1 N1' Ni1 84.1(3) . . ?
C1 N1' Ni1 136.7(3) . . ?
C8 N2 C9 119.7(2) . . ?
C8 N2 Ni1 126.34(16) . . ?
C9 N2 Ni1 113.70(16) . . ?
C12 N3 C10 110.6(2) . . ?
C12 N3 C11 107.8(2) . . ?
C10 N3 C11 109.2(2) . . ?
C12 N3 Ni1 113.51(16) . . ?
C10 N3 Ni1 103.22(14) . . ?
C11 N3 Ni1 112.31(15) . . ?
C14 N4 Ni2 171.7(3) . . ?
C21 N5 C22 120.4(2) . . ?
C21 N5 Ni2 127.42(18) . . ?
C22 N5 Ni2 112.2(2) . . ?
C25 N6 C24 104.7(4) . . ?
C25 N6 C23 114.5(5) . . ?
C24 N6 C23 103.6(4) . . ?
C25 N6 Ni2 114.8(2) . . ?
C24 N6 Ni2 115.6(3) . . ?
C23 N6 Ni2 103.5(2) . . ?
N1 C1 N1' 56.7(3) . . ?
N1 C1 O1 179.1(4) . . ?
N1' C1 O1 122.4(3) . . ?
O2 C2 C3 119.0(2) . . ?
O2 C2 C7 124.4(2) . . ?
C3 C2 C7 116.6(2) . . ?
O3 C3 C4 125.0(2) . . ?
O3 C3 C2 113.1(2) . . ?
C4 C3 C2 121.9(2) . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 122.6(3) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C2 119.2(2) . . ?
C6 C7 C8 118.1(2) . . ?
C2 C7 C8 122.7(2) . . ?
N2 C8 C7 127.1(2) . . ?
N2 C8 H8 116.5 . . ?
C7 C8 H8 116.5 . . ?
N2 C9 C10 107.26(19) . . ?
N2 C9 H9 110.3 . . ?
C10 C9 H9 110.3 . . ?
N2 C9 H9A 110.3 . . ?
C10 C9 H9A 110.3 . . ?
H9 C9 H9A 108.5 . . ?
N3 C10 C9 110.6(2) . . ?
N3 C10 H10 109.5 . . ?
C9 C10 H10 109.5 . . ?
N3 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10 C10 H10A 108.1 . . ?
N3 C12 H12 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
N3 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
N3 C11 H11 109.5 . . ?
N3 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C13 H13 109.5 . . ?
O3 C13 H13A 109.5 . . ?
H13 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C14 O4 178.8(4) . . ?
O6 C15 C16 117.67(19) . . ?
O6 C15 C20 124.5(2) . . ?
C16 C15 C20 117.8(2) . . ?
C17 C16 O7 124.4(2) . . ?
C17 C16 C15 121.2(2) . . ?
O7 C16 C15 114.36(19) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 122.3(2) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C15 118.5(3) . . ?
C19 C20 C21 117.6(2) . . ?
C15 C20 C21 123.9(2) . . ?
N5 C21 C20 126.7(2) . . ?
N5 C21 H21 116.7 . . ?
C20 C21 H21 116.7 . . ?
C23 C22 N5 111.1(3) . . ?
C23 C22 H22 109.4 . . ?
N5 C22 H22 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N5 C22 H22A 109.4 . . ?
H22 C22 H22A 108.0 . . ?
C22 C23 N6 114.6(4) . . ?
C22 C23 H23 108.6 . . ?
N6 C23 H23 108.6 . . ?
C22 C23 H23A 108.6 . . ?
N6 C23 H23A 108.6 . . ?
H23 C23 H23A 107.6 . . ?
N6 C24 H24 109.5 . . ?
N6 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C25 H25 109.5 . . ?
N6 C25 H25A 109.5 . . ?
H25 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O7 C26 H26 109.5 . . ?
O7 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
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
Ni1 N2 1.9932(19) . ?
Ni1 O2 2.0003(16) . ?
Ni1 O6 2.0079(15) . ?
Ni1 N1' 2.015(4) . ?
Ni1 N3 2.1783(19) . ?
Ni1 N1 2.203(4) . ?
Ni1 O7 2.2351(17) . ?
Ni2 O6 2.0165(16) . ?
Ni2 N4 2.020(2) . ?
Ni2 N5 2.021(2) . ?
Ni2 N6 2.172(3) . ?
Ni2 O5 2.2313(19) . ?
Ni2 N1 2.238(4) . ?
O1 C1 1.342(4) . ?
O2 C2 1.296(3) . ?
O3 C3 1.373(3) . ?
O3 C13 1.416(3) . ?
O4 C14 1.223(4) . ?
O6 C15 1.323(3) . ?
O7 C16 1.387(3) . ?
O7 C26 1.420(3) . ?
N1 C1 1.065(4) . ?
N1 N1' 1.121(5) . ?
N1' C1 1.265(5) . ?
N2 C8 1.276(3) . ?
N2 C9 1.460(3) . ?
N3 C12 1.462(3) . ?
N3 C10 1.488(3) . ?
N3 C11 1.490(3) . ?
N4 C14 1.125(4) . ?
N5 C21 1.253(4) . ?
N5 C22 1.452(4) . ?
N6 C25 1.443(5) . ?
N6 C24 1.467(5) . ?
N6 C23 1.501(5) . ?
C2 C3 1.420(3) . ?
C2 C7 1.425(3) . ?
C3 C4 1.376(4) . ?
C4 C5 1.404(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.325(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.406(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.438(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.502(4) . ?
C9 H9 0.9700 . ?
C9 H9A 0.9700 . ?
C10 H10 0.9700 . ?
C10 H10A 0.9700 . ?
C12 H12 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12A 0.9600 . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C13 H13 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C15 C16 1.411(4) . ?
C15 C20 1.412(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.362(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.366(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.439(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.412(6) . ?
C22 H22 0.9700 . ?
C22 H22A 0.9700 . ?
C23 H23 0.9700 . ?
C23 H23A 0.9700 . ?
C24 H24 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C25 H25 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C26 H26 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
