#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:35:05 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301870 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/06/7240624.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_7240624
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 U'
_chemical_formula_weight         925.57
_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                 104.149(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8225(8)
_cell_length_b                   20.3779(15)
_cell_length_c                   15.9018(12)
_cell_measurement_reflns_used    8663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.534
_cell_measurement_theta_min      2.360
_cell_volume                     3086.4(4)
_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 0.999
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            240163
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_min         2.360
_diffrn_source                   'Mo-target I?S Mircofocus source'
_exptl_absorpt_coefficient_mu    5.346
_exptl_absorpt_correction_T_max  0.4330
_exptl_absorpt_correction_T_min  0.3820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.410
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         9429
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0168
_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)+(0.0223P)²+5.0757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8663
_reflns_number_total             9429
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp02137g2.cif
_cod_data_source_block           p21c_CCDC1
_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               7240624
_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
U1 U 0.53102(2) 0.32178(2) 0.31700(2) 0.00948(2) Uani 1 1 d . . . . .
O1 O 0.31513(14) 0.28035(7) 0.33534(9) 0.0138(2) Uani 1 1 d . . . . .
O9 O 0.65586(17) 0.31912(8) 0.60958(10) 0.0224(3) Uani 1 1 d . . . . .
O2 O 0.72896(14) 0.25943(7) 0.30849(9) 0.0149(3) Uani 1 1 d . . . . .
O8 O 0.84953(15) 0.16690(7) 0.30370(11) 0.0195(3) Uani 1 1 d . . . . .
O11 O 0.38772(16) 0.28863(8) 0.02723(9) 0.0205(3) Uani 1 1 d . . . . .
O3 O 0.62786(15) 0.29866(7) 0.46767(9) 0.0150(3) Uani 1 1 d . . . . .
O10 O 0.20021(16) 0.48018(7) 0.26504(10) 0.0190(3) Uani 1 1 d . . . . .
O5 O 0.42224(15) 0.28532(7) 0.17240(9) 0.0144(3) Uani 1 1 d . . . . .
O6 O 0.70633(15) 0.40157(7) 0.35635(9) 0.0145(3) Uani 1 1 d . . . . .
O7 O 0.16585(15) 0.20242(7) 0.35606(10) 0.0172(3) Uani 1 1 d . . . . .
N1 N 0.50667(16) 0.19761(8) 0.32336(10) 0.0107(3) Uani 1 1 d . . . . .
O4 O 0.37062(15) 0.40939(7) 0.25715(9) 0.0152(3) Uani 1 1 d . . . . .
O12 O 0.88213(17) 0.46517(8) 0.33618(10) 0.0222(3) Uani 1 1 d . . . . .
O14 O 0.00242(17) 0.08178(8) 0.22933(11) 0.0203(3) Uani 1 1 d D . . . .
O15 O 0.09974(19) 0.10040(9) 0.45400(11) 0.0245(3) Uani 1 1 d D . . . .
N3 N 0.62401(16) 0.37117(8) 0.19519(10) 0.0114(3) Uani 1 1 d . . . . .
N2 N 0.44449(16) 0.39326(8) 0.42413(10) 0.0118(3) Uani 1 1 d . . . . .
C3 C 0.6009(2) 0.32937(9) 0.53201(12) 0.0147(3) Uani 1 1 d . . . . .
C5 C 0.4490(2) 0.30553(9) 0.10168(12) 0.0136(3) Uani 1 1 d . . . . .
C10 C 0.3440(2) 0.43782(9) 0.39575(12) 0.0132(3) Uani 1 1 d . . . . .
C1 C 0.27769(19) 0.22026(9) 0.34198(12) 0.0130(3) Uani 1 1 d . . . . .
C15 C 0.4402(2) 0.41717(10) 0.56993(13) 0.0186(4) Uani 1 1 d . . . . .
H15A H 0.476223 0.409329 0.630162 0.022 Uiso 1 1 calc R U . . .
C8 C 0.61265(19) 0.15908(9) 0.31370(11) 0.0117(3) Uani 1 1 d . . . . .
C2 C 0.74267(19) 0.19669(9) 0.30742(12) 0.0126(3) Uani 1 1 d . . . . .
C7 C 0.38543(19) 0.17046(9) 0.32991(12) 0.0123(3) Uani 1 1 d . . . . .
C14 C 0.6012(2) 0.09119(9) 0.31034(12) 0.0151(3) Uani 1 1 d . . . . .
H14A H 0.677862 0.064683 0.304373 0.018 Uiso 1 1 calc R U . . .
C6 C 0.7821(2) 0.42880(9) 0.30966(12) 0.0144(3) Uani 1 1 d . . . . .
O13 O 0.1002(3) 0.50166(10) 0.09104(13) 0.0423(5) Uani 1 1 d D . . . .
C11 C 0.5676(2) 0.35438(9) 0.11295(12) 0.0135(3) Uani 1 1 d . . . . .
C12 C 0.7320(2) 0.41300(9) 0.21399(12) 0.0127(3) Uani 1 1 d . . . . .
C4 C 0.2996(2) 0.44388(9) 0.29860(12) 0.0135(3) Uani 1 1 d . . . . .
C9 C 0.4910(2) 0.38247(9) 0.50880(12) 0.0132(3) Uani 1 1 d . . . . .
C17 C 0.6164(2) 0.37998(11) 0.04503(13) 0.0188(4) Uani 1 1 d . . . . .
H17A H 0.573802 0.368066 -0.013216 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4749(2) 0.06290(10) 0.31592(13) 0.0172(4) Uani 1 1 d . . . . .
H19A H 0.463895 0.016579 0.313089 0.021 Uiso 1 1 calc R U . . .
C20 C 0.3356(2) 0.46363(11) 0.54101(14) 0.0215(4) Uani 1 1 d . . . . .
H20A H 0.298756 0.488043 0.581312 0.026 Uiso 1 1 calc R U . . .
C21 C 0.7291(2) 0.42355(11) 0.06389(14) 0.0204(4) Uani 1 1 d . . . . .
H21A H 0.764511 0.441794 0.018514 0.025 Uiso 1 1 calc R U . . .
C13 C 0.3644(2) 0.10290(10) 0.32569(13) 0.0159(3) Uani 1 1 d . . . . .
H13A H 0.277243 0.084482 0.329359 0.019 Uiso 1 1 calc R U . . .
C18 C 0.7892(2) 0.44006(10) 0.14982(13) 0.0167(4) Uani 1 1 d . . . . .
H18A H 0.867240 0.469018 0.164377 0.020 Uiso 1 1 calc R U . . .
C16 C 0.2854(2) 0.47392(10) 0.45225(14) 0.0191(4) Uani 1 1 d . . . . .
H16A H 0.212898 0.504875 0.430829 0.023 Uiso 1 1 calc R U . . .
N4 N -0.12210(18) 0.23940(9) 0.62383(12) 0.0185(3) Uani 1 1 d . . . . .
H4A H -0.191008 0.266165 0.626947 0.022 Uiso 1 1 calc R U . . .
N5 N 0.01282(19) 0.17608(8) 0.57164(12) 0.0185(3) Uani 1 1 d . . . . .
H5A H 0.048297 0.153813 0.534613 0.022 Uiso 1 1 calc R U . . .
N6 N 0.1835(2) 0.19819(9) 0.02133(12) 0.0204(3) Uani 1 1 d . . . . .
H6A H 0.241578 0.227845 0.009929 0.024 Uiso 1 1 calc R U . . .
N7 N 0.07810(19) 0.13339(9) 0.09203(12) 0.0204(3) Uani 1 1 d . . . . .
H7A H 0.054683 0.112719 0.135012 0.024 Uiso 1 1 calc R U . . .
C23 C 0.0649(2) 0.17685(10) 0.66048(14) 0.0192(4) Uani 1 1 d . . . . .
H23A H 0.145059 0.153900 0.692535 0.023 Uiso 1 1 calc R U . . .
C27 C 0.1787(2) 0.17804(10) 0.09984(14) 0.0188(4) Uani 1 1 d . . . . .
H27A H 0.237676 0.193083 0.152911 0.023 Uiso 1 1 calc R U . . .
C22 C -0.0203(2) 0.21666(11) 0.69343(13) 0.0194(4) Uani 1 1 d . . . . .
H22A H -0.011340 0.226831 0.752832 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0836(3) 0.16546(13) -0.03907(15) 0.0270(5) Uani 1 1 d . . . . .
H25A H 0.064795 0.170246 -0.100256 0.032 Uiso 1 1 calc R U . . .
C24 C -0.0995(2) 0.21444(10) 0.55130(14) 0.0195(4) Uani 1 1 d . . . . .
H24A H -0.154631 0.222686 0.494326 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0165(3) 0.12493(13) 0.00497(15) 0.0268(5) Uani 1 1 d . . . . .
H26A H -0.058826 0.096103 -0.019461 0.032 Uiso 1 1 calc R U . . .
H5 H 0.118(3) 0.1285(13) 0.4246(18) 0.033(8) Uiso 1 1 d D . . . .
H3 H -0.045(3) 0.1072(13) 0.2467(19) 0.027(8) Uiso 1 1 d D . . . .
H6 H 0.035(3) 0.0787(17) 0.427(2) 0.052(11) Uiso 1 1 d D . . . .
H4 H -0.034(3) 0.0469(11) 0.221(2) 0.040(9) Uiso 1 1 d D . . . .
H1 H 0.122(4) 0.489(2) 0.1410(15) 0.067(13) Uiso 1 1 d D . . . .
H2 H 0.116(6) 0.474(2) 0.057(3) 0.101(19) 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'
U U -9.6767 9.6646 '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
O6 U1 O2 79.99(5) . . ?
O6 U1 O1 146.97(5) . . ?
O2 U1 O1 126.32(5) . . ?
O6 U1 O3 77.47(5) . . ?
O2 U1 O3 79.63(5) . . ?
O1 U1 O3 87.44(5) . . ?
O6 U1 O5 126.62(5) . . ?
O2 U1 O5 87.62(5) . . ?
O1 U1 O5 78.78(5) . . ?
O3 U1 O5 150.42(5) . . ?
O6 U1 O4 87.61(5) . . ?
O2 U1 O4 147.57(5) . . ?
O1 U1 O4 78.14(5) . . ?
O3 U1 O4 126.84(5) . . ?
O5 U1 O4 75.94(5) . . ?
O6 U1 N2 76.54(5) . . ?
O2 U1 N2 139.85(5) . . ?
O1 U1 N2 70.43(5) . . ?
O3 U1 N2 63.82(5) . . ?
O5 U1 N2 132.47(5) . . ?
O4 U1 N2 63.12(5) . . ?
O6 U1 N3 63.30(5) . . ?
O2 U1 N3 73.40(5) . . ?
O1 U1 N3 137.30(5) . . ?
O3 U1 N3 135.25(5) . . ?
O5 U1 N3 63.39(5) . . ?
O4 U1 N3 74.25(5) . . ?
N2 U1 N3 121.69(5) . . ?
O6 U1 N1 138.61(5) . . ?
O2 U1 N1 63.43(5) . . ?
O1 U1 N1 62.92(5) . . ?
O3 U1 N1 77.49(5) . . ?
O5 U1 N1 72.94(5) . . ?
O4 U1 N1 133.73(5) . . ?
N2 U1 N1 119.55(5) . . ?
N3 U1 N1 118.58(5) . . ?
C1 O1 U1 129.11(12) . . ?
C2 O2 U1 128.90(12) . . ?
C3 O3 U1 126.37(12) . . ?
C5 O5 U1 126.89(12) . . ?
C6 O6 U1 129.18(12) . . ?
C7 N1 C8 119.75(16) . . ?
C7 N1 U1 120.48(12) . . ?
C8 N1 U1 119.59(12) . . ?
C4 O4 U1 125.97(12) . . ?
H3 O14 H4 112(3) . . ?
H5 O15 H6 110(3) . . ?
C11 N3 C12 119.97(16) . . ?
C11 N3 U1 120.33(12) . . ?
C12 N3 U1 119.69(12) . . ?
C9 N2 C10 119.80(16) . . ?
C9 N2 U1 119.70(12) . . ?
C10 N2 U1 120.26(12) . . ?
O9 C3 O3 126.08(19) . . ?
O9 C3 C9 118.46(17) . . ?
O3 C3 C9 115.46(16) . . ?
O11 C5 O5 126.30(19) . . ?
O11 C5 C11 118.54(17) . . ?
O5 C5 C11 115.16(16) . . ?
N2 C10 C16 121.99(18) . . ?
N2 C10 C4 114.04(16) . . ?
C16 C10 C4 123.96(17) . . ?
O7 C1 O1 125.54(18) . . ?
O7 C1 C7 120.62(17) . . ?
O1 C1 C7 113.84(16) . . ?
C9 C15 C20 118.56(19) . . ?
C9 C15 H15A 120.7 . . ?
C20 C15 H15A 120.7 . . ?
N1 C8 C14 121.98(17) . . ?
N1 C8 C2 113.70(16) . . ?
C14 C8 C2 124.31(17) . . ?
O8 C2 O2 125.89(18) . . ?
O8 C2 C8 119.91(17) . . ?
O2 C2 C8 114.18(16) . . ?
N1 C7 C13 121.92(17) . . ?
N1 C7 C1 113.31(16) . . ?
C13 C7 C1 124.77(17) . . ?
C8 C14 C19 118.42(18) . . ?
C8 C14 H14A 120.8 . . ?
C19 C14 H14A 120.8 . . ?
O12 C6 O6 126.00(18) . . ?
O12 C6 C12 120.83(18) . . ?
O6 C6 C12 113.14(16) . . ?
H1 O13 H2 113(5) . . ?
N3 C11 C17 121.84(18) . . ?
N3 C11 C5 114.14(16) . . ?
C17 C11 C5 124.02(17) . . ?
N3 C12 C18 121.92(17) . . ?
N3 C12 C6 113.93(16) . . ?
C18 C12 C6 124.14(17) . . ?
O10 C4 O4 125.31(18) . . ?
O10 C4 C10 119.48(17) . . ?
O4 C4 C10 115.22(16) . . ?
N2 C9 C15 122.05(18) . . ?
N2 C9 C3 114.48(16) . . ?
C15 C9 C3 123.47(17) . . ?
C11 C17 C21 118.68(19) . . ?
C11 C17 H17A 120.7 . . ?
C21 C17 H17A 120.7 . . ?
C14 C19 C13 119.67(18) . . ?
C14 C19 H19A 120.2 . . ?
C13 C19 H19A 120.2 . . ?
C15 C20 C16 119.19(18) . . ?
C15 C20 H20A 120.4 . . ?
C16 C20 H20A 120.4 . . ?
C18 C21 C17 119.32(19) . . ?
C18 C21 H21A 120.3 . . ?
C17 C21 H21A 120.3 . . ?
C7 C13 C19 118.24(18) . . ?
C7 C13 H13A 120.9 . . ?
C19 C13 H13A 120.9 . . ?
C21 C18 C12 118.25(18) . . ?
C21 C18 H18A 120.9 . . ?
C12 C18 H18A 120.9 . . ?
C10 C16 C20 118.39(19) . . ?
C10 C16 H16A 120.8 . . ?
C20 C16 H16A 120.8 . . ?
C24 N4 C22 109.03(18) . . ?
C24 N4 H4A 125.5 . . ?
C22 N4 H4A 125.5 . . ?
C24 N5 C23 108.72(18) . . ?
C24 N5 H5A 125.6 . . ?
C23 N5 H5A 125.6 . . ?
C27 N6 C25 109.03(19) . . ?
C27 N6 H6A 125.5 . . ?
C25 N6 H6A 125.5 . . ?
C27 N7 C26 108.29(19) . . ?
C27 N7 H7A 125.9 . . ?
C26 N7 H7A 125.9 . . ?
C22 C23 N5 107.01(18) . . ?
C22 C23 H23A 126.5 . . ?
N5 C23 H23A 126.5 . . ?
N6 C27 N7 108.73(19) . . ?
N6 C27 H27A 125.6 . . ?
N7 C27 H27A 125.6 . . ?
C23 C22 N4 106.59(18) . . ?
C23 C22 H22A 126.7 . . ?
N4 C22 H22A 126.7 . . ?
C26 C25 N6 106.9(2) . . ?
C26 C25 H25A 126.5 . . ?
N6 C25 H25A 126.5 . . ?
N5 C24 N4 108.65(19) . . ?
N5 C24 H24A 125.7 . . ?
N4 C24 H24A 125.7 . . ?
C25 C26 N7 107.1(2) . . ?
C25 C26 H26A 126.5 . . ?
N7 C26 H26A 126.5 . . ?
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
U1 O6 2.3396(14) . ?
U1 O2 2.3541(14) . ?
U1 O1 2.3658(14) . ?
U1 O3 2.3985(14) . ?
U1 O5 2.4041(14) . ?
U1 O4 2.4171(14) . ?
U1 N2 2.5405(15) . ?
U1 N3 2.5425(16) . ?
U1 N1 2.5460(16) . ?
O1 C1 1.290(2) . ?
O9 C3 1.237(2) . ?
O2 C2 1.286(2) . ?
O8 C2 1.226(2) . ?
O11 C5 1.239(2) . ?
O3 C3 1.281(2) . ?
O10 C4 1.237(2) . ?
O5 C5 1.284(2) . ?
O6 C6 1.297(2) . ?
O7 C1 1.229(2) . ?
N1 C7 1.340(2) . ?
N1 C8 1.342(2) . ?
O4 C4 1.281(2) . ?
O12 C6 1.221(2) . ?
O14 H3 0.789(17) . ?
O14 H4 0.792(18) . ?
O15 H5 0.785(18) . ?
O15 H6 0.808(18) . ?
N3 C11 1.334(2) . ?
N3 C12 1.336(2) . ?
N2 C9 1.330(2) . ?
N2 C10 1.336(2) . ?
C3 C9 1.509(3) . ?
C5 C11 1.509(3) . ?
C10 C16 1.390(3) . ?
C10 C4 1.504(3) . ?
C1 C7 1.512(3) . ?
C15 C9 1.390(3) . ?
C15 C20 1.390(3) . ?
C15 H15A 0.9500 . ?
C8 C14 1.388(3) . ?
C8 C2 1.514(3) . ?
C7 C13 1.391(3) . ?
C14 C19 1.390(3) . ?
C14 H14A 0.9500 . ?
C6 C12 1.515(3) . ?
O13 H1 0.812(19) . ?
O13 H2 0.824(19) . ?
C11 C17 1.386(3) . ?
C12 C18 1.394(3) . ?
C17 C21 1.393(3) . ?
C17 H17A 0.9500 . ?
C19 C13 1.396(3) . ?
C19 H19A 0.9500 . ?
C20 C16 1.392(3) . ?
C20 H20A 0.9500 . ?
C21 C18 1.391(3) . ?
C21 H21A 0.9500 . ?
C13 H13A 0.9500 . ?
C18 H18A 0.9500 . ?
C16 H16A 0.9500 . ?
N4 C24 1.328(3) . ?
N4 C22 1.378(3) . ?
N4 H4A 0.8800 . ?
N5 C24 1.326(3) . ?
N5 C23 1.380(3) . ?
N5 H5A 0.8800 . ?
N6 C27 1.326(3) . ?
N6 C25 1.367(3) . ?
N6 H6A 0.8800 . ?
N7 C27 1.327(3) . ?
N7 C26 1.379(3) . ?
N7 H7A 0.8800 . ?
C23 C22 1.359(3) . ?
C23 H23A 0.9500 . ?
C27 H27A 0.9500 . ?
C22 H22A 0.9500 . ?
C25 C26 1.354(3) . ?
C25 H25A 0.9500 . ?
C24 H24A 0.9500 . ?
C26 H26A 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168341377
