#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/06/7240623.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_7240623
loop_
_publ_author_name
'Autillo, Matthieu'
'Islam, Md Ashraful'
'Jung, Julie'
'Pilmé, Julien'
'Galland, Nicolas'
'Guerin, Laetitia'
'Moisy, Philippe'
'Berthon, Claude'
'Tamain, Christelle'
'Bolvin, Hélène'
_publ_section_title
;
 Crystallographic structure and crystal field parameters in the
 [AnIV(DPA)₃]²⁻ series, An = Th, U, Np,
 Pu.
;
_journal_issue                   25
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              14293
_journal_page_last               14308
_journal_paper_doi               10.1039/d0cp02137g
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C27 H25 N7 O15 Th'
_chemical_formula_weight         919.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-28 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.283(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8122(6)
_cell_length_b                   20.4453(11)
_cell_length_c                   15.9721(8)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.193
_cell_measurement_theta_min      2.142
_cell_volume                     3105.2(3)
_computing_data_collection       'BRUKER APEX III'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8 QUEST'
_diffrn_measurement_method       '1.1 w/ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            292157
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.193
_diffrn_reflns_theta_min         2.142
_diffrn_source                   'Mo-target I?S Mircofocus source'
_exptl_absorpt_coefficient_mu    4.889
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_correction_T_min  0.3573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.854
_refine_diff_density_min         -1.949
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         11867
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0251
_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)+(0.0385P)²+5.8268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9878
_reflns_number_total             11867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp02137g2.cif
_cod_data_source_block           p21c
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7240623--7240626.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7240623
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_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_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
Th1 Th 0.53217(2) 0.32150(2) 0.31714(2) 0.01096(3) Uani 1 1 d . . . . .
O1 O 0.3112(2) 0.27855(10) 0.33528(13) 0.0154(3) Uani 1 1 d . . . . .
O11 O 0.6529(3) 0.32196(11) 0.61192(13) 0.0233(5) Uani 1 1 d . . . . .
O8 O 0.8469(2) 0.16208(11) 0.30371(15) 0.0213(4) Uani 1 1 d . . . . .
O12 O 0.1975(2) 0.48073(11) 0.26521(14) 0.0205(4) Uani 1 1 d . . . . .
O2 O 0.7316(2) 0.25550(10) 0.31002(13) 0.0166(4) Uani 1 1 d . . . . .
O7 O 0.1643(2) 0.20041(11) 0.35745(13) 0.0182(4) Uani 1 1 d . . . . .
O5 O 0.6283(2) 0.30146(10) 0.47081(12) 0.0159(4) Uani 1 1 d . . . . .
O3 O 0.4244(2) 0.28626(10) 0.16958(12) 0.0158(3) Uani 1 1 d . . . . .
O9 O 0.3915(2) 0.28975(11) 0.02514(13) 0.0208(4) Uani 1 1 d . . . . .
O4 O 0.7148(2) 0.40248(10) 0.35556(12) 0.0163(4) Uani 1 1 d . . . . .
O13 O 0.0058(3) 0.08247(11) 0.22669(16) 0.0219(4) Uani 1 1 d D . . . .
O6 O 0.3683(2) 0.41032(10) 0.25804(12) 0.0167(4) Uani 1 1 d . . . . .
N1 N 0.5047(2) 0.19533(11) 0.32358(14) 0.0128(4) Uani 1 1 d . . . . .
O10 O 0.8908(2) 0.46449(12) 0.33370(14) 0.0242(4) Uani 1 1 d . . . . .
N2 N 0.6279(2) 0.37192(11) 0.19381(14) 0.0128(4) Uani 1 1 d . . . . .
O15 O 1.0944(3) 0.10119(13) 0.45660(15) 0.0247(4) Uani 1 1 d D . . . .
N4 N 0.0800(3) 0.13583(13) 0.09091(17) 0.0214(5) Uani 1 1 d . . . . .
H4A H 0.055809 0.115540 0.133631 0.026 Uiso 1 1 calc R U . . .
N6 N 0.8752(3) 0.24148(13) 0.62513(16) 0.0202(5) Uani 1 1 d . . . . .
H6A H 0.806531 0.268338 0.628270 0.024 Uiso 1 1 calc R U . . .
N5 N 0.1871(3) 0.19964(13) 0.02089(17) 0.0211(5) Uani 1 1 d . . . . .
H5A H 0.245906 0.228923 0.009731 0.025 Uiso 1 1 calc R U . . .
O14 O 0.1028(4) 0.50154(13) 0.09103(17) 0.0374(7) Uani 1 1 d D . . . .
N3 N 0.4421(2) 0.39484(11) 0.42517(14) 0.0129(4) Uani 1 1 d . . . . .
C1 C 0.2751(3) 0.21871(13) 0.34233(16) 0.0146(4) Uani 1 1 d . . . . .
C26 C 0.9772(3) 0.21859(15) 0.69432(19) 0.0205(5) Uani 1 1 d . . . . .
H26A H 0.986395 0.228815 0.753480 0.025 Uiso 1 1 calc R U . . .
C12 C 0.3407(3) 0.43893(13) 0.39586(17) 0.0146(4) Uani 1 1 d . . . . .
C8 C 0.6098(3) 0.15667(13) 0.31371(16) 0.0133(4) Uani 1 1 d . . . . .
C2 C 0.7417(3) 0.19294(13) 0.30795(17) 0.0145(4) Uani 1 1 d . . . . .
C7 C 0.3828(3) 0.16883(13) 0.33003(16) 0.0141(4) Uani 1 1 d . . . . .
C22 C 0.1815(3) 0.17972(14) 0.0990(2) 0.0201(5) Uani 1 1 d . . . . .
H22A H 0.240691 0.194509 0.152024 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4515(3) 0.30676(14) 0.09941(17) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.5985(3) 0.33192(14) 0.53420(18) 0.0170(5) Uani 1 1 d . . . . .
C11 C 0.4883(3) 0.38459(13) 0.50990(17) 0.0158(5) Uani 1 1 d . . . . .
C6 C 0.2971(3) 0.44452(13) 0.29879(17) 0.0150(4) Uani 1 1 d . . . . .
C4 C 0.7889(3) 0.42855(13) 0.30808(18) 0.0167(5) Uani 1 1 d . . . . .
C10 C 0.7366(3) 0.41325(13) 0.21231(17) 0.0145(4) Uani 1 1 d . . . . .
C25 C 0.8973(3) 0.21643(15) 0.55287(19) 0.0203(5) Uani 1 1 d . . . . .
H25A H 0.842128 0.224739 0.496066 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4360(3) 0.41921(15) 0.56989(18) 0.0200(5) Uani 1 1 d . . . . .
H17A H 0.471473 0.411750 0.630038 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0863(4) 0.16727(18) -0.0397(2) 0.0274(7) Uani 1 1 d . . . . .
H24A H 0.067752 0.172063 -0.100597 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5704(3) 0.35549(13) 0.11165(17) 0.0154(4) Uani 1 1 d . . . . .
C16 C 0.7929(3) 0.44039(14) 0.14844(18) 0.0180(5) Uani 1 1 d . . . . .
H16A H 0.871400 0.469079 0.163004 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5970(3) 0.08903(14) 0.31006(18) 0.0168(5) Uani 1 1 d . . . . .
H14A H 0.673099 0.062299 0.303840 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6185(3) 0.38152(15) 0.04402(18) 0.0203(5) Uani 1 1 d . . . . .
H15A H 0.574791 0.370154 -0.014068 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2812(3) 0.47489(14) 0.45135(19) 0.0208(5) Uani 1 1 d . . . . .
H18A H 0.208438 0.505574 0.429441 0.025 Uiso 1 1 calc R U . . .
C19 C 0.4701(3) 0.06138(13) 0.31573(19) 0.0180(5) Uani 1 1 d . . . . .
H19A H 0.458049 0.015261 0.312667 0.022 Uiso 1 1 calc R U . . .
C21 C 0.3307(3) 0.46499(16) 0.54012(19) 0.0233(6) Uani 1 1 d . . . . .
H21A H 0.292726 0.489299 0.579743 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3608(3) 0.10160(14) 0.32590(18) 0.0176(5) Uani 1 1 d . . . . .
H13A H 0.273414 0.083569 0.329930 0.021 Uiso 1 1 calc R U . . .
C23 C 0.0185(4) 0.12724(18) 0.0039(2) 0.0279(7) Uani 1 1 d . . . . .
H23A H -0.057126 0.098633 -0.020554 0.034 Uiso 1 1 calc R U . . .
C20 C 0.7318(3) 0.42454(15) 0.06268(19) 0.0219(5) Uani 1 1 d . . . . .
H20A H 0.766854 0.442861 0.017493 0.026 Uiso 1 1 calc R U . . .
N7 N 1.0093(3) 0.17783(12) 0.57339(17) 0.0192(4) Uani 1 1 d . . . . .
H7A H 1.044335 0.155382 0.536556 0.023 Uiso 1 1 calc R U . . .
C27 C 1.0621(3) 0.17862(14) 0.6619(2) 0.0201(5) Uani 1 1 d . . . . .
H27A H 1.142238 0.155642 0.693920 0.024 Uiso 1 1 calc R U . . .
H1 H -0.047(4) 0.105(2) 0.243(3) 0.050(15) Uiso 1 1 d D . . . .
H2 H -0.024(5) 0.0459(12) 0.218(3) 0.042(14) Uiso 1 1 d D . . . .
H5 H 1.116(5) 0.1294(18) 0.428(3) 0.037(13) Uiso 1 1 d D . . . .
H6 H 1.030(4) 0.078(2) 0.430(3) 0.057(17) Uiso 1 1 d D . . . .
H3 H 0.131(5) 0.491(3) 0.1411(16) 0.054(16) Uiso 1 1 d D . . . .
H4 H 0.118(8) 0.475(3) 0.056(4) 0.09(2) Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 '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
O2 Th1 O4 80.46(7) . . ?
O2 Th1 O1 124.45(7) . . ?
O4 Th1 O1 148.39(7) . . ?
O2 Th1 O5 80.55(7) . . ?
O4 Th1 O5 77.28(7) . . ?
O1 Th1 O5 87.37(7) . . ?
O2 Th1 O3 87.28(7) . . ?
O4 Th1 O3 124.56(7) . . ?
O1 Th1 O3 79.70(7) . . ?
O5 Th1 O3 152.92(7) . . ?
O2 Th1 O6 149.44(7) . . ?
O4 Th1 O6 87.99(7) . . ?
O1 Th1 O6 78.08(7) . . ?
O5 Th1 O6 124.45(7) . . ?
O3 Th1 O6 76.14(7) . . ?
O2 Th1 N2 74.67(7) . . ?
O4 Th1 N2 62.22(7) . . ?
O1 Th1 N2 137.48(7) . . ?
O5 Th1 N2 135.10(7) . . ?
O3 Th1 N2 62.38(7) . . ?
O6 Th1 N2 74.91(7) . . ?
O2 Th1 N1 62.49(7) . . ?
O4 Th1 N1 138.70(7) . . ?
O1 Th1 N1 62.01(7) . . ?
O5 Th1 N1 79.13(7) . . ?
O3 Th1 N1 73.79(7) . . ?
O6 Th1 N1 133.25(7) . . ?
N2 Th1 N1 119.00(7) . . ?
O2 Th1 N3 140.31(7) . . ?
O4 Th1 N3 77.74(7) . . ?
O1 Th1 N3 70.65(7) . . ?
O5 Th1 N3 62.55(7) . . ?
O3 Th1 N3 132.34(7) . . ?
O6 Th1 N3 62.02(7) . . ?
N2 Th1 N3 121.37(7) . . ?
N1 Th1 N3 119.38(7) . . ?
C1 O1 Th1 128.96(17) . . ?
C2 O2 Th1 129.00(17) . . ?
C5 O5 Th1 127.35(18) . . ?
C3 O3 Th1 127.75(18) . . ?
C4 O4 Th1 128.88(17) . . ?
H1 O13 H2 111(5) . . ?
C6 O6 Th1 126.79(17) . . ?
C8 N1 C7 119.9(2) . . ?
C8 N1 Th1 119.39(18) . . ?
C7 N1 Th1 120.53(17) . . ?
C10 N2 C9 119.8(2) . . ?
C10 N2 Th1 120.14(17) . . ?
C9 N2 Th1 120.03(18) . . ?
H5 O15 H6 114(5) . . ?
C22 N4 C23 108.4(3) . . ?
C22 N4 H4A 125.8 . . ?
C23 N4 H4A 125.8 . . ?
C25 N6 C26 108.9(3) . . ?
C25 N6 H6A 125.5 . . ?
C26 N6 H6A 125.5 . . ?
C22 N5 C24 109.0(3) . . ?
C22 N5 H5A 125.5 . . ?
C24 N5 H5A 125.5 . . ?
H3 O14 H4 115(6) . . ?
C11 N3 C12 119.9(2) . . ?
C11 N3 Th1 119.78(17) . . ?
C12 N3 Th1 120.09(17) . . ?
O7 C1 O1 125.6(3) . . ?
O7 C1 C7 120.0(3) . . ?
O1 C1 C7 114.4(2) . . ?
C27 C26 N6 106.9(3) . . ?
C27 C26 H26A 126.5 . . ?
N6 C26 H26A 126.5 . . ?
N3 C12 C18 121.8(2) . . ?
N3 C12 C6 114.1(2) . . ?
C18 C12 C6 124.1(2) . . ?
N1 C8 C14 121.9(3) . . ?
N1 C8 C2 114.4(2) . . ?
C14 C8 C2 123.7(2) . . ?
O8 C2 O2 125.8(3) . . ?
O8 C2 C8 119.7(3) . . ?
O2 C2 C8 114.5(2) . . ?
N1 C7 C13 121.8(3) . . ?
N1 C7 C1 113.7(2) . . ?
C13 C7 C1 124.5(2) . . ?
N4 C22 N5 108.7(3) . . ?
N4 C22 H22A 125.7 . . ?
N5 C22 H22A 125.7 . . ?
O9 C3 O3 126.4(3) . . ?
O9 C3 C9 118.7(2) . . ?
O3 C3 C9 115.0(2) . . ?
O11 C5 O5 125.8(3) . . ?
O11 C5 C11 118.6(3) . . ?
O5 C5 C11 115.6(2) . . ?
N3 C11 C17 122.0(3) . . ?
N3 C11 C5 114.6(2) . . ?
C17 C11 C5 123.4(2) . . ?
O12 C6 O6 125.5(3) . . ?
O12 C6 C12 119.0(2) . . ?
O6 C6 C12 115.6(2) . . ?
O10 C4 O4 125.7(3) . . ?
O10 C4 C10 120.2(3) . . ?
O4 C4 C10 114.0(2) . . ?
N2 C10 C16 122.0(2) . . ?
N2 C10 C4 113.9(2) . . ?
C16 C10 C4 124.0(2) . . ?
N7 C25 N6 108.5(3) . . ?
N7 C25 H25A 125.7 . . ?
N6 C25 H25A 125.7 . . ?
C11 C17 C21 118.6(3) . . ?
C11 C17 H17A 120.7 . . ?
C21 C17 H17A 120.7 . . ?
C23 C24 N5 106.9(3) . . ?
C23 C24 H24A 126.6 . . ?
N5 C24 H24A 126.6 . . ?
N2 C9 C15 121.7(3) . . ?
N2 C9 C3 114.8(2) . . ?
C15 C9 C3 123.6(2) . . ?
C10 C16 C20 118.4(3) . . ?
C10 C16 H16A 120.8 . . ?
C20 C16 H16A 120.8 . . ?
C8 C14 C19 118.4(2) . . ?
C8 C14 H14A 120.8 . . ?
C19 C14 H14A 120.8 . . ?
C9 C15 C20 118.9(3) . . ?
C9 C15 H15A 120.5 . . ?
C20 C15 H15A 120.5 . . ?
C12 C18 C21 118.5(3) . . ?
C12 C18 H18A 120.8 . . ?
C21 C18 H18A 120.8 . . ?
C14 C19 C13 119.7(3) . . ?
C14 C19 H19A 120.2 . . ?
C13 C19 H19A 120.2 . . ?
C17 C21 C18 119.3(3) . . ?
C17 C21 H21A 120.4 . . ?
C18 C21 H21A 120.4 . . ?
C7 C13 C19 118.3(3) . . ?
C7 C13 H13A 120.8 . . ?
C19 C13 H13A 120.8 . . ?
C24 C23 N4 107.0(3) . . ?
C24 C23 H23A 126.5 . . ?
N4 C23 H23A 126.5 . . ?
C15 C20 C16 119.1(3) . . ?
C15 C20 H20A 120.5 . . ?
C16 C20 H20A 120.5 . . ?
C25 N7 C27 108.9(3) . . ?
C25 N7 H7A 125.5 . . ?
C27 N7 H7A 125.5 . . ?
C26 C27 N7 106.7(3) . . ?
C26 C27 H27A 126.6 . . ?
N7 C27 H27A 126.6 . . ?
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
Th1 O2 2.403(2) . ?
Th1 O4 2.406(2) . ?
Th1 O1 2.422(2) . ?
Th1 O5 2.4371(19) . ?
Th1 O3 2.4418(19) . ?
Th1 O6 2.4545(19) . ?
Th1 N2 2.596(2) . ?
Th1 N1 2.598(2) . ?
Th1 N3 2.600(2) . ?
O1 C1 1.286(3) . ?
O11 C5 1.241(3) . ?
O8 C2 1.226(3) . ?
O12 C6 1.238(3) . ?
O2 C2 1.284(3) . ?
O7 C1 1.229(3) . ?
O5 C5 1.282(3) . ?
O3 C3 1.284(3) . ?
O9 C3 1.237(3) . ?
O4 C4 1.288(3) . ?
O13 H1 0.795(19) . ?
O13 H2 0.802(19) . ?
O6 C6 1.275(3) . ?
N1 C8 1.339(3) . ?
N1 C7 1.340(4) . ?
O10 C4 1.227(3) . ?
N2 C10 1.335(3) . ?
N2 C9 1.337(3) . ?
O15 H5 0.801(19) . ?
O15 H6 0.817(19) . ?
N4 C22 1.323(4) . ?
N4 C23 1.383(4) . ?
N4 H4A 0.8800 . ?
N6 C25 1.329(4) . ?
N6 C26 1.377(4) . ?
N6 H6A 0.8800 . ?
N5 C22 1.326(4) . ?
N5 C24 1.371(4) . ?
N5 H5A 0.8800 . ?
O14 H3 0.810(19) . ?
O14 H4 0.81(2) . ?
N3 C11 1.333(3) . ?
N3 C12 1.338(3) . ?
C1 C7 1.516(4) . ?
C26 C27 1.357(4) . ?
C26 H26A 0.9500 . ?
C12 C18 1.386(4) . ?
C12 C6 1.507(4) . ?
C8 C14 1.389(4) . ?
C8 C2 1.514(4) . ?
C7 C13 1.390(4) . ?
C22 H22A 0.9500 . ?
C3 C9 1.509(4) . ?
C5 C11 1.508(4) . ?
C11 C17 1.387(4) . ?
C4 C10 1.521(4) . ?
C10 C16 1.390(4) . ?
C25 N7 1.327(4) . ?
C25 H25A 0.9500 . ?
C17 C21 1.388(4) . ?
C17 H17A 0.9500 . ?
C24 C23 1.351(5) . ?
C24 H24A 0.9500 . ?
C9 C15 1.387(4) . ?
C16 C20 1.391(4) . ?
C16 H16A 0.9500 . ?
C14 C19 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 C20 1.391(4) . ?
C15 H15A 0.9500 . ?
C18 C21 1.396(4) . ?
C18 H18A 0.9500 . ?
C19 C13 1.393(4) . ?
C19 H19A 0.9500 . ?
C21 H21A 0.9500 . ?
C13 H13A 0.9500 . ?
C23 H23A 0.9500 . ?
C20 H20A 0.9500 . ?
N7 C27 1.380(4) . ?
N7 H7A 0.8800 . ?
C27 H27A 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341376
