#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180163 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105990.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_7105990
loop_
_publ_author_name
'Jiao-Min Lin'
'Wen-Bin Chen'
'Xue-Mei Lin'
'An-Hui Lin'
'Chang-Yan Ma'
'Wen Dong'
'Chang-En Tian'
_publ_section_title
;
 Syntheses, structures and multi-photoluminescence images with confocal
 microscopy for three 5,5?-azotetrazolate(AZT) based Zn(II) and Ni(II)
 complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              2402
_journal_paper_doi               10.1039/c0cc03720f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C31 H36 N12 O9 Zn'
_chemical_formula_weight         786.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 97.235(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.7733(8)
_cell_length_b                   13.8712(4)
_cell_length_c                   22.7063(7)
_cell_measurement_reflns_used    6215
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.520
_cell_measurement_theta_min      1.70
_cell_volume                     7428.1(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29622
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.128
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.00060(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8534
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0931
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0759P)²+3.2623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                5131
_reflns_number_total             8542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03720F.TXT
_cod_data_source_block           Zn1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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      C2/c
_cod_database_code               7105990
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Zn1 Zn 0.335335(16) 0.66597(3) 0.755704(16) 0.05369(16) Uani 1 1 d . . .
N1 N 0.35419(11) 0.53441(19) 0.80428(12) 0.0565(7) Uani 1 1 d . . .
N2 N 0.38460(11) 0.5850(2) 0.69950(12) 0.0567(7) Uani 1 1 d . . .
N3 N 0.27448(11) 0.71833(18) 0.81137(11) 0.0530(6) Uani 1 1 d . . .
N4 N 0.25463(12) 0.6186(2) 0.71071(12) 0.0597(7) Uani 1 1 d . . .
N5 N 0.40561(11) 0.7460(2) 0.80101(11) 0.0547(7) Uani 1 1 d . . .
N6 N 0.33508(12) 0.7977(2) 0.70516(12) 0.0601(7) Uani 1 1 d . . .
N7 N 0.42617(11) 0.1293(2) 0.49873(14) 0.0616(7) Uani 1 1 d . . .
N8 N 0.37143(12) 0.1484(2) 0.50054(14) 0.0618(7) Uani 1 1 d . . .
N9 N 0.34400(11) 0.0676(2) 0.50631(13) 0.0593(7) Uani 1 1 d . . .
N10 N 0.38015(11) -0.00582(19) 0.50829(12) 0.0564(7) Uani 1 1 d . . .
N11 N 0.47834(10) -0.02341(17) 0.50416(12) 0.0502(6) Uani 1 1 d . . .
N12 N 0.51715(13) 0.1653(2) 0.82926(18) 0.0751(9) Uani 1 1 d . . .
C1 C 0.33793(16) 0.5124(3) 0.85675(16) 0.0675(9) Uani 1 1 d . . .
H1 H 0.3164 0.5570 0.8748 0.081 Uiso 1 1 calc R . .
C2 C 0.35156(18) 0.4267(3) 0.88526(17) 0.0780(11) Uani 1 1 d . . .
H2 H 0.3396 0.4134 0.9219 0.094 Uiso 1 1 calc R . .
C3 C 0.3828(2) 0.3618(3) 0.8587(2) 0.0832(12) Uani 1 1 d . . .
H3 H 0.3923 0.3030 0.8770 0.100 Uiso 1 1 calc R . .
C4 C 0.40064(17) 0.3831(3) 0.80485(17) 0.0737(10) Uani 1 1 d . . .
H4 H 0.4226 0.3394 0.7866 0.088 Uiso 1 1 calc R . .
C5 C 0.38532(14) 0.4701(2) 0.77832(15) 0.0549(8) Uani 1 1 d . . .
C6 C 0.40225(14) 0.4987(2) 0.71995(15) 0.0558(8) Uani 1 1 d . . .
C7 C 0.43377(17) 0.4391(3) 0.68804(19) 0.0790(11) Uani 1 1 d . . .
H7 H 0.4461 0.3792 0.7030 0.095 Uiso 1 1 calc R . .
C8 C 0.4466(2) 0.4698(4) 0.6339(2) 0.0940(14) Uani 1 1 d . . .
H8 H 0.4678 0.4306 0.6119 0.113 Uiso 1 1 calc R . .
C9 C 0.42831(19) 0.5576(4) 0.61223(18) 0.0857(12) Uani 1 1 d . . .
H9 H 0.4363 0.5787 0.5753 0.103 Uiso 1 1 calc R . .
C10 C 0.39778(16) 0.6140(3) 0.64656(16) 0.0710(10) Uani 1 1 d . . .
H10 H 0.3858 0.6746 0.6326 0.085 Uiso 1 1 calc R . .
C11 C 0.28722(17) 0.7648(3) 0.86303(16) 0.0669(9) Uani 1 1 d . . .
H11 H 0.3252 0.7763 0.8767 0.080 Uiso 1 1 calc R . .
C12 C 0.24693(18) 0.7959(3) 0.89641(17) 0.0775(11) Uani 1 1 d . . .
H12 H 0.2572 0.8281 0.9321 0.093 Uiso 1 1 calc R . .
C13 C 0.19099(19) 0.7787(3) 0.87620(18) 0.0815(12) Uani 1 1 d . . .
H13 H 0.1627 0.7990 0.8981 0.098 Uiso 1 1 calc R . .
C14 C 0.17713(17) 0.7307(3) 0.82306(17) 0.0719(10) Uani 1 1 d . . .
H14 H 0.1394 0.7185 0.8088 0.086 Uiso 1 1 calc R . .
C15 C 0.21976(14) 0.7012(2) 0.79141(14) 0.0513(7) Uani 1 1 d . . .
C16 C 0.20861(14) 0.6478(2) 0.73450(14) 0.0503(7) Uani 1 1 d . . .
C17 C 0.15461(15) 0.6298(3) 0.70698(16) 0.0639(9) Uani 1 1 d . . .
H17 H 0.1232 0.6503 0.7241 0.077 Uiso 1 1 calc R . .
C18 C 0.14792(17) 0.5812(3) 0.65403(18) 0.0779(11) Uani 1 1 d . . .
H18 H 0.1118 0.5693 0.6345 0.094 Uiso 1 1 calc R . .
C19 C 0.19455(19) 0.5503(3) 0.63010(18) 0.0872(13) Uani 1 1 d . . .
H19 H 0.1907 0.5165 0.5944 0.105 Uiso 1 1 calc R . .
C20 C 0.24710(17) 0.5698(3) 0.65949(17) 0.0780(11) Uani 1 1 d . . .
H20 H 0.2789 0.5483 0.6432 0.094 Uiso 1 1 calc R . .
C21 C 0.43941(15) 0.7167(3) 0.84910(16) 0.0658(9) Uani 1 1 d . . .
H21 H 0.4345 0.6550 0.8637 0.079 Uiso 1 1 calc R . .
C22 C 0.48097(17) 0.7740(3) 0.87775(17) 0.0770(11) Uani 1 1 d . . .
H22 H 0.5038 0.7519 0.9113 0.092 Uiso 1 1 calc R . .
C23 C 0.48836(18) 0.8641(4) 0.85625(19) 0.0807(12) Uani 1 1 d . . .
H23 H 0.5161 0.9045 0.8753 0.097 Uiso 1 1 calc R . .
C24 C 0.45489(17) 0.8946(3) 0.80666(18) 0.0732(10) Uani 1 1 d . . .
H24 H 0.4600 0.9556 0.7912 0.088 Uiso 1 1 calc R . .
C25 C 0.41325(14) 0.8342(2) 0.77953(15) 0.0546(8) Uani 1 1 d . . .
C26 C 0.37534(15) 0.8620(2) 0.72554(15) 0.0567(8) Uani 1 1 d . . .
C27 C 0.38053(19) 0.9481(3) 0.69672(18) 0.0767(11) Uani 1 1 d . . .
H27 H 0.4084 0.9921 0.7112 0.092 Uiso 1 1 calc R . .
C28 C 0.3440(2) 0.9686(3) 0.6460(2) 0.0919(14) Uani 1 1 d . . .
H28 H 0.3470 1.0267 0.6261 0.110 Uiso 1 1 calc R . .
C29 C 0.3039(2) 0.9031(4) 0.62548(19) 0.0882(13) Uani 1 1 d . . .
H29 H 0.2792 0.9154 0.5912 0.106 Uiso 1 1 calc R . .
C30 C 0.30019(17) 0.8189(3) 0.65596(17) 0.0740(11) Uani 1 1 d . . .
H30 H 0.2723 0.7746 0.6419 0.089 Uiso 1 1 calc R . .
C31 C 0.42981(12) 0.0349(2) 0.50347(13) 0.0459(7) Uani 1 1 d . . .
O1 O 0.4964(3) 0.1024(4) 0.8508(2) 0.220(3) Uani 1 1 d . . .
O2 O 0.5024(3) 0.2418(3) 0.8409(2) 0.205(3) Uani 1 1 d . . .
O3 O 0.55052(19) 0.1526(5) 0.7968(3) 0.217(3) Uani 1 1 d . . .
O4 O 0.51673(11) 0.25403(19) 0.53979(13) 0.0867(8) Uani 1 1 d D . .
H5 H 0.5229 0.2432 0.5761 0.104 Uiso 1 1 d RD . .
H6 H 0.4895 0.2197 0.5269 0.104 Uiso 1 1 d RD . .
O5 O 0.35934(13) 0.3586(2) 0.48612(16) 0.0988(10) Uani 1 1 d D . .
H15 H 0.3512 0.4093 0.4618 0.119 Uiso 1 1 d RD . .
H16 H 0.3682 0.3013 0.4711 0.119 Uiso 1 1 d RD . .
O6 O 0.47035(14) 0.4171(2) 0.48441(14) 0.0959(9) Uani 1 1 d D . .
H26 H 0.4467 0.4142 0.4503 0.115 Uiso 1 1 d RD . .
H25 H 0.5039 0.3864 0.4876 0.115 Uiso 1 1 d RD . .
O7 O 0.61058(12) 0.2191(2) 0.48062(17) 0.1060(11) Uani 1 1 d D . .
H31 H 0.6245 0.2143 0.5164 0.127 Uiso 1 1 d RD . .
H32 H 0.6104 0.1612 0.4707 0.127 Uiso 1 1 d RD . .
O8 O 0.22498(11) 0.0156(2) 0.49661(16) 0.1040(11) Uani 1 1 d D . .
H33 H 0.2583 -0.0158 0.5031 0.125 Uiso 1 1 d RD . .
H34 H 0.1950 -0.0125 0.4752 0.125 Uiso 1 1 d RD . .
O9 O 0.21019(14) 0.8203(2) 0.4803(2) 0.1281(14) Uani 1 1 d D . .
H35 H 0.1769 0.8009 0.4691 0.154 Uiso 1 1 d RD . .
H36 H 0.2127 0.8024 0.5177 0.154 Uiso 1 1 d RD . .
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'
Zn Zn 0.2839 1.4301 '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 Zn1 N2 76.57(10) . . ?
N1 Zn1 N5 95.35(10) . . ?
N2 Zn1 N5 96.00(10) . . ?
N1 Zn1 N6 168.01(11) . . ?
N2 Zn1 N6 95.25(10) . . ?
N5 Zn1 N6 76.58(11) . . ?
N1 Zn1 N4 95.73(11) . . ?
N2 Zn1 N4 94.48(10) . . ?
N5 Zn1 N4 166.25(11) . . ?
N6 Zn1 N4 93.63(11) . . ?
N1 Zn1 N3 95.56(10) . . ?
N2 Zn1 N3 167.18(10) . . ?
N5 Zn1 N3 94.78(10) . . ?
N6 Zn1 N3 93.97(10) . . ?
N4 Zn1 N3 76.05(10) . . ?
C1 N1 C5 118.6(3) . . ?
C1 N1 Zn1 126.0(2) . . ?
C5 N1 Zn1 115.5(2) . . ?
C6 N2 C10 118.9(3) . . ?
C6 N2 Zn1 115.6(2) . . ?
C10 N2 Zn1 125.5(2) . . ?
C11 N3 C15 118.9(3) . . ?
C11 N3 Zn1 125.4(2) . . ?
C15 N3 Zn1 115.70(19) . . ?
C20 N4 C16 118.4(3) . . ?
C20 N4 Zn1 125.4(2) . . ?
C16 N4 Zn1 116.0(2) . . ?
C21 N5 C25 118.8(3) . . ?
C21 N5 Zn1 125.7(2) . . ?
C25 N5 Zn1 115.4(2) . . ?
C30 N6 C26 118.7(3) . . ?
C30 N6 Zn1 126.2(3) . . ?
C26 N6 Zn1 115.1(2) . . ?
C31 N7 N8 104.4(3) . . ?
N9 N8 N7 109.5(3) . . ?
N8 N9 N10 109.3(2) . . ?
C31 N10 N9 104.4(3) . . ?
N11 N11 C31 112.9(3) 5_656 . ?
O1 N12 O2 116.2(6) . . ?
O1 N12 O3 121.5(6) . . ?
O2 N12 O3 122.3(6) . . ?
N1 C1 C2 122.8(4) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 116.1(3) . . ?
C4 C5 C6 122.5(3) . . ?
N2 C6 C7 121.5(3) . . ?
N2 C6 C5 116.2(3) . . ?
C7 C6 C5 122.3(3) . . ?
C8 C7 C6 118.8(4) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 118.1(4) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 121.0 . . ?
N2 C10 C9 122.5(4) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N3 C11 C12 122.8(4) . . ?
N3 C11 H11 118.6 . . ?
C12 C11 H11 118.6 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.4 . . ?
N3 C15 C14 121.1(3) . . ?
N3 C15 C16 116.2(3) . . ?
C14 C15 C16 122.7(3) . . ?
N4 C16 C17 121.5(3) . . ?
N4 C16 C15 115.8(3) . . ?
C17 C16 C15 122.7(3) . . ?
C18 C17 C16 119.1(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 118.8(4) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
N4 C20 C19 122.6(4) . . ?
N4 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N5 C21 C22 122.4(4) . . ?
N5 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 118.8(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
N5 C25 C24 121.0(3) . . ?
N5 C25 C26 116.3(3) . . ?
C24 C25 C26 122.7(3) . . ?
N6 C26 C27 120.9(3) . . ?
N6 C26 C25 116.4(3) . . ?
C27 C26 C25 122.6(4) . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C29 C28 C27 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 119.1(4) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
N6 C30 C29 122.6(4) . . ?
N6 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
N7 C31 N10 112.4(3) . . ?
N7 C31 N11 128.2(3) . . ?
N10 C31 N11 119.4(3) . . ?
H5 O4 H6 106.2 . . ?
H15 O5 H16 120.0 . . ?
H26 O6 H25 120.0 . . ?
H31 O7 H32 99.9 . . ?
H33 O8 H34 120.0 . . ?
H35 O9 H36 98.5 . . ?
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
Zn1 N1 2.150(3) . ?
Zn1 N2 2.153(3) . ?
Zn1 N5 2.156(3) . ?
Zn1 N6 2.157(3) . ?
Zn1 N4 2.159(3) . ?
Zn1 N3 2.163(2) . ?
N1 C1 1.334(4) . ?
N1 C5 1.342(4) . ?
N2 C6 1.334(4) . ?
N2 C10 1.342(4) . ?
N3 C11 1.339(4) . ?
N3 C15 1.344(4) . ?
N4 C20 1.338(4) . ?
N4 C16 1.342(4) . ?
N5 C21 1.335(4) . ?
N5 C25 1.339(4) . ?
N6 C30 1.338(4) . ?
N6 C26 1.347(4) . ?
N7 C31 1.315(4) . ?
N7 N8 1.334(4) . ?
N8 N9 1.311(4) . ?
N9 N10 1.330(4) . ?
N10 C31 1.326(4) . ?
N11 N11 1.252(5) 5_656 ?
N11 C31 1.408(4) . ?
N12 O1 1.143(5) . ?
N12 O2 1.158(4) . ?
N12 O3 1.163(5) . ?
C1 C2 1.373(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.487(5) . ?
C6 C7 1.381(5) . ?
C7 C8 1.371(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.364(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.484(4) . ?
C16 C17 1.378(5) . ?
C17 C18 1.370(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.363(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.367(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.368(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.361(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.478(5) . ?
C26 C27 1.375(5) . ?
C27 C28 1.382(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.357(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
O4 H5 0.8319 . ?
O4 H6 0.8275 . ?
O5 H15 0.9002 . ?
O5 H16 0.9001 . ?
O6 H26 0.8999 . ?
O6 H25 0.9000 . ?
O7 H31 0.8406 . ?
O7 H32 0.8352 . ?
O8 H33 0.8998 . ?
O8 H34 0.9001 . ?
O9 H35 0.8438 . ?
O9 H36 0.8797 . ?
