#------------------------------------------------------------------------------
#$Date: 2024-06-28 12:32:51 +0300 (Fri, 28 Jun 2024) $
#$Revision: 292638 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059807.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_7059807
loop_
_publ_author_name
'Topić, Edi'
'Landripet, Ivana'
'Duguin, Maëlle'
'Pisk, Jana'
'Đilović, Ivica'
'Vrdoljak, Višnja'
'Rubčić, Mirta'
_publ_section_title
;
 Coordinating and supramolecular prospects of unsymmetrically substituted
 carbohydrazides
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13357
_journal_page_last               13367
_journal_paper_doi               10.1039/D0NJ03106B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C18 H15 N5 O2, 0.5(H2 O)'
_chemical_formula_sum            'C18 H16 N5 O2.5'
_chemical_formula_weight         342.35
_chemical_name_systematic
'3-[(E)-[(1-hydroxynapthalen-2-yl)methylidene]amino]-1-[(E)-[(pyridin-3-yl)methylidene]amino]urea hemihydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.519(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.4843(7)
_cell_length_b                   12.7276(8)
_cell_length_c                   31.583(2)
_cell_measurement_reflns_used    2493
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.1710
_cell_measurement_theta_min      4.6700
_cell_volume                     3407.2(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    2.00   59.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   77.0000  120.0000 57

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   43.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.4994   57.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -24.00   58.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -99.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
  4 omega  -14.00   12.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -22.4994   19.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   87.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.3432   57.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  6 omega  -36.00   42.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       22.3432  -19.0000 -180.0000 78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.1140
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            21931
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         4.114
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_preparation       'From solution'
_exptl_crystal_recrystallization_method RT
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0254P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1219
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3776
_reflns_number_total             7417
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03106b2.cif
_cod_data_source_block           H2L3pynafx05H2O
_cod_depositor_comments
;
 Adding full bibliography for 7059802--7059812.cif.

2024-06-28
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C36 H32 N10 O5'
_cod_original_formula_weight         684.71
_cod_original_formula_moiety         '2(C18 H15 N5 O2), H2 O'
_cod_original_formula_units_Z            4
_cod_database_code               7059807
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.982
_shelx_estimated_absorpt_t_min   0.955
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H,H,H,H,H,H,H,H) groups
2. Restrained distances
 H1-O1
 0.82 with sigma of 0.02
 H2-N2
 0.86 with sigma of 0.02
 H7-N7
 0.86 with sigma of 0.02
 N8-H8
 0.86 with sigma of 0.02
 H3A-N3
 0.86 with sigma of 0.02
 N2-H2
 0.86 with sigma of 0.02
 O1-H1
 0.82 with sigma of 0.02
 O5-H5A
 0.82 with sigma of 0.02
 O5-H5B
 0.82 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C19(H19), C13(H13), C31(H31), C15(H15), C18(H18), C29(H29), C17(H17),
  C11(H11), C4(H4), C33(H33), C26(H26), C16(H16), C36(H36), C5(H5), C22(H22),
 C28(H28), C27(H27), C35(H35), C34(H34), C23(H23), C10(H10), C8(H8A), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.4695(2) 0.67358(13) 0.46009(6) 0.0372(5) Uani 1 1 d . . . . .
O2 O 0.8187(2) 0.67860(13) 0.54914(6) 0.0359(5) Uani 1 1 d . . . . .
O1 O 1.1263(2) 0.70768(14) 0.63975(6) 0.0388(5) Uani 1 1 d D . . . .
O3 O 0.5658(2) 0.60051(15) 0.35256(7) 0.0474(6) Uani 1 1 d . . . . .
N4 N 0.6984(2) 0.89352(15) 0.48631(7) 0.0281(5) Uani 1 1 d . . . . .
N3 N 0.7117(3) 0.79145(16) 0.50041(7) 0.0322(6) Uani 1 1 d D . . . .
N7 N 0.3361(3) 0.52113(16) 0.44701(7) 0.0304(5) Uani 1 1 d D . . . .
N6 N 0.3926(2) 0.51993(15) 0.40700(7) 0.0303(5) Uani 1 1 d . . . . .
N9 N 0.2342(2) 0.52240(15) 0.52468(7) 0.0308(5) Uani 1 1 d . . . . .
N8 N 0.3281(3) 0.60316(16) 0.51180(7) 0.0340(6) Uani 1 1 d D . . . .
N1 N 0.9794(2) 0.83264(15) 0.58850(7) 0.0300(5) Uani 1 1 d . . . . .
N2 N 0.8803(3) 0.85335(16) 0.55379(7) 0.0319(6) Uani 1 1 d D . . . .
N5 N 0.6097(3) 1.20035(16) 0.43935(7) 0.0363(6) Uani 1 1 d . . . . .
N10 N -0.0532(3) 0.28448(17) 0.57104(9) 0.0441(7) Uani 1 1 d . . . . .
C12 C 0.8042(3) 0.7687(2) 0.53558(9) 0.0287(6) Uani 1 1 d . . . . .
C1 C 1.0448(3) 0.91189(19) 0.60723(8) 0.0274(6) Uani 1 1 d . . . . .
H1A H 1.021956 0.981008 0.597395 0.033 Uiso 1 1 calc R . . . .
C19 C 0.3376(3) 0.45284(18) 0.37998(8) 0.0275(6) Uani 1 1 d . . . . .
H19 H 0.260336 0.403334 0.387855 0.033 Uiso 1 1 calc R . . . .
C14 C 0.5684(3) 1.01309(19) 0.43780(8) 0.0280(6) Uani 1 1 d . . . . .
C13 C 0.5970(3) 0.9092(2) 0.45564(8) 0.0317(7) Uani 1 1 d . . . . .
H13 H 0.538902 0.851215 0.444242 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3833(3) 0.60288(19) 0.47210(9) 0.0297(6) Uani 1 1 d . . . . .
C31 C 0.1901(3) 0.52819(19) 0.56285(9) 0.0325(7) Uani 1 1 d . . . . .
H31 H 0.222866 0.586023 0.580099 0.039 Uiso 1 1 calc R . . . .
C2 C 1.1530(3) 0.89612(18) 0.64330(8) 0.0251(6) Uani 1 1 d . . . . .
C20 C 0.3938(3) 0.45292(19) 0.33730(8) 0.0284(6) Uani 1 1 d . . . . .
C7 C 1.2287(3) 0.98463(19) 0.66380(8) 0.0275(6) Uani 1 1 d . . . . .
C3 C 1.1879(3) 0.79560(19) 0.65833(9) 0.0293(6) Uani 1 1 d . . . . .
C25 C 0.3369(3) 0.37820(19) 0.30627(8) 0.0288(6) Uani 1 1 d . . . . .
C15 C 0.6347(3) 1.10358(19) 0.45533(8) 0.0335(7) Uani 1 1 d . . . . .
H15 H 0.701804 1.096804 0.480069 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4716(3) 1.0239(2) 0.40180(9) 0.0350(7) Uani 1 1 d . . . . .
H18 H 0.423746 0.963609 0.389004 0.042 Uiso 1 1 calc R . . . .
C29 C 0.2262(3) 0.2981(2) 0.31468(9) 0.0364(7) Uani 1 1 d . . . . .
H29 H 0.183682 0.294196 0.341958 0.044 Uiso 1 1 calc R . . . .
C17 C 0.4438(3) 1.1221(2) 0.38427(9) 0.0382(7) Uani 1 1 d . . . . .
H17 H 0.376946 1.130852 0.359598 0.046 Uiso 1 1 calc R . . . .
C24 C 0.3946(3) 0.3816(2) 0.26467(9) 0.0344(7) Uani 1 1 d . . . . .
C32 C 0.0896(3) 0.44660(19) 0.58024(9) 0.0330(7) Uani 1 1 d . . . . .
C21 C 0.5057(3) 0.5265(2) 0.32582(9) 0.0352(7) Uani 1 1 d . . . . .
C6 C 1.3351(3) 0.9670(2) 0.69906(9) 0.0353(7) Uani 1 1 d . . . . .
C11 C 1.2034(3) 1.08965(19) 0.65030(9) 0.0348(7) Uani 1 1 d . . . . .
H11 H 1.133664 1.103259 0.626566 0.042 Uiso 1 1 calc R . . . .
C4 C 1.2913(3) 0.7794(2) 0.69366(9) 0.0394(7) Uani 1 1 d . . . . .
H4 H 1.311352 0.710238 0.703858 0.047 Uiso 1 1 calc R . . . .
C33 C 0.0348(3) 0.3617(2) 0.55619(10) 0.0387(7) Uani 1 1 d . . . . .
H33 H 0.061673 0.358520 0.527332 0.046 Uiso 1 1 calc R . . . .
C26 C 0.3418(4) 0.3068(2) 0.23438(9) 0.0420(8) Uani 1 1 d . . . . .
H26 H 0.380390 0.310262 0.206626 0.050 Uiso 1 1 calc R . . . .
C16 C 0.5169(3) 1.2067(2) 0.40398(9) 0.0387(7) Uani 1 1 d . . . . .
H16 H 0.500516 1.274135 0.391663 0.046 Uiso 1 1 calc R . . . .
C36 C 0.0497(3) 0.4509(2) 0.62243(9) 0.0383(7) Uani 1 1 d . . . . .
H36 H 0.086645 0.506778 0.640200 0.046 Uiso 1 1 calc R . . . .
C5 C 1.3625(3) 0.8631(2) 0.71322(9) 0.0424(8) Uani 1 1 d . . . . .
H5 H 1.432574 0.851404 0.737043 0.051 Uiso 1 1 calc R . . . .
C22 C 0.5616(3) 0.5287(2) 0.28444(10) 0.0435(8) Uani 1 1 d . . . . .
H22 H 0.637783 0.579582 0.277181 0.052 Uiso 1 1 calc R . . . .
C28 C 0.1795(3) 0.2265(2) 0.28447(9) 0.0415(8) Uani 1 1 d . . . . .
H28 H 0.106188 0.173388 0.291297 0.050 Uiso 1 1 calc R . . . .
C27 C 0.2375(3) 0.2298(2) 0.24357(9) 0.0446(8) Uani 1 1 d . . . . .
H27 H 0.204693 0.179423 0.222792 0.053 Uiso 1 1 calc R . . . .
C35 C -0.0448(3) 0.3726(2) 0.63816(10) 0.0458(8) Uani 1 1 d . . . . .
H35 H -0.075969 0.374562 0.666672 0.055 Uiso 1 1 calc R . . . .
C34 C -0.0924(4) 0.2920(2) 0.61174(11) 0.0481(9) Uani 1 1 d . . . . .
H34 H -0.156733 0.238444 0.622822 0.058 Uiso 1 1 calc R . . . .
C23 C 0.5076(3) 0.4594(2) 0.25520(10) 0.0434(8) Uani 1 1 d . . . . .
H23 H 0.546143 0.462444 0.227436 0.052 Uiso 1 1 calc R . . . .
C10 C 1.2770(3) 1.1714(2) 0.67069(11) 0.0478(8) Uani 1 1 d . . . . .
H10 H 1.257182 1.241169 0.661147 0.057 Uiso 1 1 calc R . . . .
C8 C 1.4108(3) 1.0545(2) 0.71910(10) 0.0507(9) Uani 1 1 d . . . . .
H8A H 1.483301 1.043105 0.742427 0.061 Uiso 1 1 calc R . . . .
C9 C 1.3814(4) 1.1541(3) 0.70549(11) 0.0571(10) Uani 1 1 d . . . . .
H9 H 1.431531 1.211854 0.719578 0.068 Uiso 1 1 calc R . . . .
O5 O -0.0646(3) 0.08045(16) 0.53530(7) 0.0500(6) Uani 1 1 d D . . . .
H8 H 0.337(3) 0.6614(16) 0.5277(8) 0.060 Uiso 1 1 d DR . . . .
H7 H 0.280(3) 0.4681(17) 0.4561(9) 0.060 Uiso 1 1 d DR . . . .
H2 H 0.866(3) 0.9192(13) 0.5442(9) 0.060 Uiso 1 1 d DR . . . .
H3 H 0.521(4) 0.591(2) 0.3760(9) 0.060 Uiso 1 1 d R . . . .
H3A H 0.644(3) 0.7443(18) 0.4903(9) 0.060 Uiso 1 1 d DR . . . .
H1 H 1.074(3) 0.725(2) 0.6173(6) 0.060 Uiso 1 1 d DR . . . .
H5A H -0.081(3) 0.1425(15) 0.5436(9) 0.060 Uiso 1 1 d DR . . . .
H5B H 0.029(2) 0.076(2) 0.5287(10) 0.060 Uiso 1 1 d DR . . . .
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'
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
C13 N4 N3 115.7(2) . . ?
C12 N3 N4 120.0(2) . . ?
C30 N7 N6 116.1(2) . . ?
C19 N6 N7 119.3(2) . . ?
C31 N9 N8 115.7(2) . . ?
C30 N8 N9 120.0(2) . . ?
C1 N1 N2 116.9(2) . . ?
C12 N2 N1 116.3(2) . . ?
C16 N5 C15 116.5(3) . . ?
C33 N10 C34 116.7(3) . . ?
O2 C12 N3 121.9(2) . . ?
O2 C12 N2 123.4(3) . . ?
N3 C12 N2 114.7(2) . . ?
N1 C1 C2 120.1(2) . . ?
N6 C19 C20 119.6(2) . . ?
C15 C14 C13 122.9(3) . . ?
C18 C14 C13 119.6(2) . . ?
C18 C14 C15 117.6(3) . . ?
N4 C13 C14 122.0(2) . . ?
O4 C30 N7 123.0(3) . . ?
O4 C30 N8 121.1(2) . . ?
N7 C30 N8 115.9(2) . . ?
N9 C31 C32 120.7(3) . . ?
C7 C2 C1 120.1(2) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 C7 118.9(2) . . ?
C25 C20 C19 121.3(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 C25 118.8(2) . . ?
C6 C7 C2 119.1(2) . . ?
C11 C7 C2 123.1(3) . . ?
C11 C7 C6 117.9(2) . . ?
O1 C3 C2 122.5(3) . . ?
O1 C3 C4 116.0(2) . . ?
C2 C3 C4 121.5(3) . . ?
C29 C25 C20 123.7(2) . . ?
C29 C25 C24 116.9(3) . . ?
C24 C25 C20 119.4(2) . . ?
N5 C15 C14 123.8(3) . . ?
C14 C18 C17 120.3(3) . . ?
C28 C29 C25 121.5(3) . . ?
C16 C17 C18 117.4(3) . . ?
C26 C24 C25 119.6(3) . . ?
C26 C24 C23 121.7(3) . . ?
C23 C24 C25 118.6(3) . . ?
C33 C32 C31 122.2(3) . . ?
C33 C32 C36 117.7(3) . . ?
C36 C32 C31 120.1(3) . . ?
O3 C21 C20 123.3(2) . . ?
O3 C21 C22 115.7(2) . . ?
C20 C21 C22 121.0(3) . . ?
C5 C6 C7 119.1(3) . . ?
C5 C6 C8 121.9(3) . . ?
C8 C6 C7 119.0(3) . . ?
C10 C11 C7 121.2(3) . . ?
C5 C4 C3 119.7(3) . . ?
N10 C33 C32 124.1(3) . . ?
C27 C26 C24 122.2(3) . . ?
N5 C16 C17 124.4(3) . . ?
C35 C36 C32 119.0(3) . . ?
C4 C5 C6 121.8(3) . . ?
C23 C22 C21 120.4(3) . . ?
C29 C28 C27 121.4(3) . . ?
C26 C27 C28 118.4(3) . . ?
C34 C35 C36 118.7(3) . . ?
N10 C34 C35 123.8(3) . . ?
C22 C23 C24 121.8(3) . . ?
C11 C10 C9 120.9(3) . . ?
C9 C8 C6 121.2(3) . . ?
C8 C9 C10 119.8(3) . . ?
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
O4 C30 1.230(3) . ?
O2 C12 1.228(3) . ?
O1 C3 1.358(3) . ?
O3 C21 1.350(3) . ?
N4 N3 1.376(3) . ?
N4 C13 1.282(3) . ?
N3 C12 1.363(3) . ?
N7 N6 1.371(3) . ?
N7 C30 1.358(3) . ?
N6 C19 1.281(3) . ?
N9 N8 1.373(3) . ?
N9 C31 1.280(3) . ?
N8 C30 1.358(3) . ?
N1 N2 1.377(3) . ?
N1 C1 1.283(3) . ?
N2 C12 1.370(3) . ?
N5 C15 1.344(3) . ?
N5 C16 1.340(3) . ?
N10 C33 1.332(3) . ?
N10 C34 1.345(4) . ?
C1 C2 1.446(3) . ?
C19 C20 1.449(3) . ?
C14 C13 1.453(3) . ?
C14 C15 1.386(3) . ?
C14 C18 1.380(4) . ?
C31 C32 1.465(3) . ?
C2 C7 1.437(3) . ?
C2 C3 1.392(3) . ?
C20 C25 1.434(3) . ?
C20 C21 1.393(3) . ?
C7 C6 1.421(4) . ?
C7 C11 1.416(3) . ?
C3 C4 1.404(4) . ?
C25 C29 1.419(3) . ?
C25 C24 1.423(3) . ?
C18 C17 1.383(3) . ?
C29 C28 1.365(4) . ?
C17 C16 1.378(4) . ?
C24 C26 1.409(4) . ?
C24 C23 1.419(4) . ?
C32 C33 1.389(4) . ?
C32 C36 1.390(3) . ?
C21 C22 1.410(4) . ?
C6 C5 1.412(4) . ?
C6 C8 1.420(4) . ?
C11 C10 1.361(4) . ?
C4 C5 1.360(4) . ?
C26 C27 1.361(4) . ?
C36 C35 1.386(3) . ?
C22 C23 1.343(4) . ?
C28 C27 1.403(4) . ?
C35 C34 1.371(4) . ?
C10 C9 1.398(4) . ?
C8 C9 1.359(4) . ?
