#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/49/7044912.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_7044912
loop_
_publ_author_name
'Huang, Xianqiang'
'Li, Jikun'
'Shen, Guodong'
'Xin, Nana'
'Lin, Zhengguo'
'Chi, Yingnan'
'Dou, Jianmin'
'Li, Dacheng'
'Hu, Changwen'
_publ_section_title
;
 Three Pd-decavanadates with a controllable molar ratio of Pd to
 decavanadate and their heterogeneous aerobic oxidation of benzylic C-H
 bonds.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              726
_journal_page_last               733
_journal_paper_doi               10.1039/c7dt03898d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'H52 N12 O36 Pd3 V10'
_chemical_formula_sum            'H52 N12 O36 Pd3 V10'
_chemical_formula_weight         1625.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-11-12 deposited with the CCDC.
2017-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                115.251(2)
_cell_angle_beta                 108.0690(10)
_cell_angle_gamma                98.8730(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5424(8)
_cell_length_b                   11.2379(9)
_cell_length_c                   11.8608(11)
_cell_measurement_reflns_used    2854
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.171
_cell_measurement_theta_min      3.302
_cell_volume                     1031.12(16)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.951
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5199
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.043
_exptl_absorpt_coefficient_mu    3.542
_exptl_absorpt_correction_T_max  0.5377
_exptl_absorpt_correction_T_min  0.4371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3550
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0733
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2948
_reflns_number_total             3550
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03898d2.cif
_cod_data_source_block           131105c
_cod_depositor_comments
'Adding full bibliography for 7044911--7044914.cif.'
_cod_original_cell_volume        1031.12(15)
_cod_database_code               7044912
_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_min   0.437
_shelx_estimated_absorpt_t_max   0.538
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Pd1 Pd 0.74289(4) 0.73747(3) 0.46827(3) 0.02118(11) Uani 1 1 d . . .
Pd2 Pd 0.5000 0.0000 0.0000 0.02762(14) Uani 1 2 d S . P
V1 V 0.82880(8) 0.52193(7) -0.02165(7) 0.01721(17) Uani 1 1 d . . .
V2 V 0.68215(9) 0.20514(7) -0.15876(8) 0.02235(18) Uani 1 1 d . . .
V3 V 0.95304(9) 0.36566(7) 0.13542(7) 0.02080(18) Uani 1 1 d . . .
V4 V 1.11054(9) 0.68430(7) 0.27296(7) 0.02040(18) Uani 1 1 d . . .
V5 V 0.99813(9) 0.83626(7) 0.11405(8) 0.02347(19) Uani 1 1 d . . .
N1 N 0.7004(5) 0.6999(4) 0.2744(4) 0.0281(9) Uani 1 1 d . . .
H1A H 0.6027 0.6428 0.2172 0.042 Uiso 1 1 calc R U .
H1B H 0.7666 0.6605 0.2471 0.042 Uiso 1 1 calc R U .
H1C H 0.7132 0.7800 0.2743 0.042 Uiso 1 1 calc R U .
N2 N 0.8295(5) 0.5760(4) 0.4351(4) 0.0344(10) Uani 1 1 d . . .
H2A H 0.8775 0.5797 0.5145 0.052 Uiso 1 1 calc R U .
H2B H 0.8974 0.5828 0.3991 0.052 Uiso 1 1 calc R U .
H2C H 0.7513 0.4953 0.3773 0.052 Uiso 1 1 calc R U .
N3 N 0.7841(5) 0.7746(4) 0.6612(4) 0.0290(9) Uani 1 1 d . . .
H3A H 0.7753 0.8568 0.7097 0.044 Uiso 1 1 calc R U .
H3B H 0.8802 0.7756 0.7019 0.044 Uiso 1 1 calc R U .
H3C H 0.7148 0.7077 0.6564 0.044 Uiso 1 1 calc R U .
N4 N 0.6532(5) 0.8960(4) 0.4988(4) 0.0285(9) Uani 1 1 d . . .
H4A H 0.5493 0.8611 0.4593 0.043 Uiso 1 1 calc R U .
H4B H 0.6852 0.9428 0.4618 0.043 Uiso 1 1 calc R U .
H4C H 0.6860 0.9535 0.5885 0.043 Uiso 1 1 calc R U .
N5 N 0.6872(5) 0.1104(4) 0.1879(4) 0.0397(11) Uani 1 1 d . . .
H5A H 0.7245 0.0515 0.2096 0.060 Uiso 1 1 calc R U .
H5B H 0.6571 0.1618 0.2511 0.060 Uiso 1 1 calc R U .
H5C H 0.7614 0.1660 0.1848 0.060 Uiso 1 1 calc R U .
N6 N 0.3632(5) 0.0899(4) 0.0885(4) 0.0378(10) Uani 1 1 d . . .
H6A H 0.3138 0.0335 0.1090 0.057 Uiso 1 1 calc R U .
H6B H 0.2933 0.1042 0.0301 0.057 Uiso 1 1 calc R U .
H6C H 0.4229 0.1710 0.1649 0.057 Uiso 1 1 calc R U .
O1 O 0.6527(3) 0.3958(3) -0.0991(3) 0.0211(7) Uani 1 1 d . . .
O2 O 0.8966(3) 0.5377(3) 0.1550(3) 0.0180(6) Uani 1 1 d . . .
O3 O 1.0696(3) 0.6385(3) 0.0605(3) 0.0156(6) Uani 1 1 d . . .
O4 O 0.7921(3) 0.6745(3) 0.0220(3) 0.0206(6) Uani 1 1 d . . .
O5 O 0.8453(3) 0.4958(3) -0.1889(3) 0.0179(6) Uani 1 1 d . . .
O6 O 0.7462(3) 0.2610(3) 0.0279(3) 0.0218(7) Uani 1 1 d . . .
O7 O 0.6952(3) 0.2192(3) -0.3076(3) 0.0217(7) Uani 1 1 d . . .
O8 O 0.7896(3) 0.0797(3) -0.1826(3) 0.0235(7) Uani 1 1 d . . .
O9 O 0.5037(4) 0.1085(3) -0.2247(3) 0.0307(8) Uani 1 1 d . . .
O10 O 1.0263(3) 0.2245(3) 0.0664(3) 0.0233(7) Uani 1 1 d . . .
O11 O 0.9757(4) 0.3815(3) 0.2836(3) 0.0278(7) Uani 1 1 d . . .
O12 O 1.0249(3) 0.8171(3) 0.2689(3) 0.0212(7) Uani 1 1 d . . .
O13 O 1.1299(4) 0.7000(3) 0.4201(3) 0.0274(7) Uani 1 1 d . . .
O14 O 0.9323(4) 0.9648(3) 0.1466(3) 0.0302(8) Uani 1 1 d . . .
O20 O 0.5975(4) 0.5282(4) 0.6542(4) 0.0432(9) Uani 1 1 d . . .
H20C H 0.6753 0.5287 0.7141 0.052 Uiso 1 1 d R U .
H20B H 0.5169 0.5114 0.6687 0.052 Uiso 1 1 d R U .
O21 O 0.5381(4) 0.3771(3) 0.1361(3) 0.0412(9) Uani 1 1 d . . .
H21C H 0.5876 0.3365 0.0920 0.049 Uiso 1 1 d R U .
H21D H 0.4446 0.3541 0.0795 0.049 Uiso 1 1 d R U .
O22 O 0.5869(5) 0.3010(5) 0.4105(4) 0.0713(14) Uani 1 1 d . . .
H22C H 0.5748 0.3672 0.4728 0.086 Uiso 1 1 d R U .
H22D H 0.6707 0.2889 0.4483 0.086 Uiso 1 1 d R U .
O23 O 0.8700(5) 0.0209(4) 0.3992(4) 0.0504(10) Uani 1 1 d . . .
H23C H 0.8720 0.1038 0.4460 0.060 Uiso 1 1 d R U .
H23D H 0.9098 0.0199 0.3440 0.060 Uiso 1 1 d R U .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
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
N3 Pd1 N4 90.81(15) . .
N3 Pd1 N1 179.72(15) . .
N4 Pd1 N1 89.06(15) . .
N3 Pd1 N2 89.64(16) . .
N4 Pd1 N2 179.07(16) . .
N1 Pd1 N2 90.49(16) . .
N6 Pd2 N6 180.0 2_655 .
N6 Pd2 N5 89.49(17) 2_655 2_655
N6 Pd2 N5 90.51(17) . 2_655
N6 Pd2 N5 90.51(17) 2_655 .
N6 Pd2 N5 89.49(17) . .
N5 Pd2 N5 180.0 2_655 .
O4 V1 O1 106.08(14) . .
O4 V1 O2 97.96(13) . .
O1 V1 O2 98.20(13) . .
O4 V1 O5 96.43(13) . .
O1 V1 O5 96.50(13) . .
O2 V1 O5 155.69(12) . .
O4 V1 O3 166.12(12) . 2_765
O1 V1 O3 87.69(12) . 2_765
O2 V1 O3 81.43(11) . 2_765
O5 V1 O3 79.92(11) . 2_765
O4 V1 O3 87.70(12) . .
O1 V1 O3 166.13(12) . .
O2 V1 O3 81.06(11) . .
O5 V1 O3 80.05(11) . .
O3 V1 O3 78.49(11) 2_765 .
O9 V2 O8 103.58(14) . .
O9 V2 O6 102.18(15) . .
O8 V2 O6 91.57(13) . .
O9 V2 O7 101.65(15) . .
O8 V2 O7 91.06(13) . .
O6 V2 O7 154.68(12) . .
O9 V2 O1 99.45(14) . .
O8 V2 O1 156.97(12) . .
O6 V2 O1 83.85(12) . .
O7 V2 O1 83.94(12) . .
O9 V2 O3 174.66(14) . 2_765
O8 V2 O3 81.76(11) . 2_765
O6 V2 O3 77.76(11) . 2_765
O7 V2 O3 77.72(11) . 2_765
O1 V2 O3 75.21(10) . 2_765
O9 V2 V5 137.02(12) . 2_765
O8 V2 V5 33.44(9) . 2_765
O6 V2 V5 84.06(9) . 2_765
O7 V2 V5 84.36(9) . 2_765
O1 V2 V5 123.53(8) . 2_765
O3 V2 V5 48.32(7) 2_765 2_765
O9 V2 V4 133.89(12) . 2_765
O8 V2 V4 81.62(9) . 2_765
O6 V2 V4 123.66(9) . 2_765
O7 V2 V4 32.32(9) . 2_765
O1 V2 V4 82.23(8) . 2_765
O3 V2 V4 45.90(7) 2_765 2_765
V5 V2 V4 60.47(2) 2_765 2_765
O11 V3 O10 101.97(14) . .
O11 V3 O6 102.51(14) . .
O10 V3 O6 95.64(13) . .
O11 V3 O5 100.64(14) . 2_765
O10 V3 O5 90.28(12) . 2_765
O6 V3 O5 154.32(12) . 2_765
O11 V3 O2 100.53(13) . .
O10 V3 O2 155.54(12) . .
O6 V3 O2 88.73(12) . .
O5 V3 O2 76.20(11) 2_765 .
O11 V3 O3 175.63(13) . 2_765
O10 V3 O3 80.96(12) . 2_765
O6 V3 O3 80.30(11) . 2_765
O5 V3 O3 75.98(10) 2_765 2_765
O2 V3 O3 76.07(10) . 2_765
O11 V3 V5 135.11(11) . 2_765
O10 V3 V5 33.33(9) . 2_765
O6 V3 V5 84.21(9) . 2_765
O5 V3 V5 87.22(8) 2_765 2_765
O2 V3 V5 124.15(8) . 2_765
O3 V3 V5 48.12(7) 2_765 2_765
O13 V4 O7 103.61(15) . 2_765
O13 V4 O12 102.79(14) . .
O7 V4 O12 95.46(13) 2_765 .
O13 V4 O2 98.59(14) . .
O7 V4 O2 155.37(12) 2_765 .
O12 V4 O2 89.83(12) . .
O13 V4 O5 99.85(13) . 2_765
O7 V4 O5 89.67(12) 2_765 2_765
O12 V4 O5 154.86(12) . 2_765
O2 V4 O5 76.03(11) . 2_765
O13 V4 O3 173.82(13) . .
O7 V4 O3 80.81(11) 2_765 .
O12 V4 O3 80.86(11) . .
O2 V4 O3 76.31(10) . .
O5 V4 O3 75.69(10) 2_765 .
O13 V4 V2 136.96(11) . 2_765
O7 V4 V2 33.50(9) 2_765 2_765
O12 V4 V2 84.14(9) . 2_765
O2 V4 V2 124.10(8) . 2_765
O5 V4 V2 86.77(8) 2_765 2_765
O3 V4 V2 47.84(7) . 2_765
O14 V5 O8 103.57(14) . 2_765
O14 V5 O10 102.25(15) . 2_765
O8 V5 O10 91.81(13) 2_765 2_765
O14 V5 O12 101.60(15) . .
O8 V5 O12 90.76(13) 2_765 .
O10 V5 O12 154.69(12) 2_765 .
O14 V5 O4 99.67(14) . .
O8 V5 O4 156.75(12) 2_765 .
O10 V5 O4 83.98(12) 2_765 .
O12 V5 O4 83.78(12) . .
O14 V5 O3 174.70(13) . .
O8 V5 O3 81.70(11) 2_765 .
O10 V5 O3 77.94(11) 2_765 .
O12 V5 O3 77.53(11) . .
O4 V5 O3 75.06(10) . .
O14 V5 V2 137.10(12) . 2_765
O8 V5 V2 33.53(9) 2_765 2_765
O10 V5 V2 84.32(9) 2_765 2_765
O12 V5 V2 84.01(9) . 2_765
O4 V5 V2 123.23(8) . 2_765
O3 V5 V2 48.17(7) . 2_765
O14 V5 V3 134.25(12) . 2_765
O8 V5 V3 82.38(9) 2_765 2_765
O10 V5 V3 32.06(9) 2_765 2_765
O12 V5 V3 123.87(9) . 2_765
O4 V5 V3 82.01(8) . 2_765
O3 V5 V3 46.34(7) . 2_765
V2 V5 V3 60.67(2) 2_765 2_765
Pd1 N1 H1A 109.5 . .
Pd1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
Pd1 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
Pd1 N2 H2A 109.5 . .
Pd1 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
Pd1 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
Pd1 N3 H3A 109.5 . .
Pd1 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
Pd1 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
Pd1 N4 H4A 109.5 . .
Pd1 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
Pd1 N4 H4C 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
Pd2 N5 H5A 109.5 . .
Pd2 N5 H5B 109.5 . .
H5A N5 H5B 109.5 . .
Pd2 N5 H5C 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
Pd2 N6 H6A 109.5 . .
Pd2 N6 H6B 109.5 . .
H6A N6 H6B 109.5 . .
Pd2 N6 H6C 109.5 . .
H6A N6 H6C 109.5 . .
H6B N6 H6C 109.5 . .
V1 O1 V2 109.64(14) . .
V1 O2 V4 107.17(13) . .
V1 O2 V3 107.13(12) . .
V4 O2 V3 99.99(12) . .
V1 O3 V1 101.51(11) 2_765 .
V1 O3 V4 94.12(11) 2_765 .
V1 O3 V4 92.77(10) . .
V1 O3 V3 92.83(10) 2_765 2_765
V1 O3 V3 93.34(10) . 2_765
V4 O3 V3 169.65(13) . 2_765
V1 O3 V2 87.44(10) 2_765 2_765
V1 O3 V2 171.04(13) . 2_765
V4 O3 V2 86.26(9) . 2_765
V3 O3 V2 86.40(9) 2_765 2_765
V1 O3 V5 170.89(13) 2_765 .
V1 O3 V5 87.54(10) . .
V4 O3 V5 86.38(9) . .
V3 O3 V5 85.54(9) 2_765 .
V2 O3 V5 83.51(9) 2_765 .
V1 O4 V5 109.69(15) . .
V1 O5 V3 107.80(13) . 2_765
V1 O5 V4 107.51(13) . 2_765
V3 O5 V4 100.75(12) 2_765 2_765
V3 O6 V2 114.38(14) . .
V4 O7 V2 114.18(15) 2_765 .
V5 O8 V2 113.03(14) 2_765 .
V3 O10 V5 114.61(15) . 2_765
V4 O12 V5 114.23(14) . .
H20C O20 H20B 109.5 . .
H21C O21 H21D 108.7 . .
H22C O22 H22D 108.0 . .
H23C O23 H23D 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 N3 2.035(4) .
Pd1 N4 2.038(4) .
Pd1 N1 2.043(4) .
Pd1 N2 2.046(4) .
Pd2 N6 2.044(4) 2_655
Pd2 N6 2.044(4) .
Pd2 N5 2.046(4) 2_655
Pd2 N5 2.046(4) .
V1 O4 1.695(3) .
V1 O1 1.695(3) .
V1 O2 1.910(3) .
V1 O5 1.939(3) .
V1 O3 2.124(3) 2_765
V1 O3 2.130(3) .
V2 O9 1.603(3) .
V2 O8 1.845(3) .
V2 O6 1.877(3) .
V2 O7 1.878(3) .
V2 O1 2.046(3) .
V2 O3 2.305(3) 2_765
V2 V5 3.0742(11) 2_765
V2 V4 3.1034(10) 2_765
V3 O11 1.629(3) .
V3 O10 1.807(3) .
V3 O6 1.830(3) .
V3 O5 2.001(3) 2_765
V3 O2 2.024(3) .
V3 O3 2.245(3) 2_765
V3 V5 3.0943(10) 2_765
V4 O13 1.625(3) .
V4 O7 1.819(3) 2_765
V4 O12 1.820(3) .
V4 O2 2.016(3) .
V4 O5 2.017(3) 2_765
V4 O3 2.233(3) .
V4 V2 3.1035(10) 2_765
V5 O14 1.608(3) .
V5 O8 1.841(3) 2_765
V5 O10 1.870(3) 2_765
V5 O12 1.884(3) .
V5 O4 2.057(3) .
V5 O3 2.311(3) .
V5 V2 3.0742(11) 2_765
V5 V3 3.0943(10) 2_765
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 H4C 0.8900 .
N5 H5A 0.8900 .
N5 H5B 0.8900 .
N5 H5C 0.8900 .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
N6 H6C 0.8900 .
O3 V1 2.124(3) 2_765
O3 V3 2.245(3) 2_765
O3 V2 2.305(3) 2_765
O5 V3 2.001(3) 2_765
O5 V4 2.017(3) 2_765
O7 V4 1.819(3) 2_765
O8 V5 1.841(3) 2_765
O10 V5 1.870(3) 2_765
O20 H20C 0.8499 .
O20 H20B 0.8500 .
O21 H21C 0.8500 .
O21 H21D 0.8500 .
O22 H22C 0.8501 .
O22 H22D 0.8500 .
O23 H23C 0.8500 .
O23 H23D 0.8501 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.89 2.26 3.076(5) 151.4 2_665
N1 H1A O21 0.89 2.61 3.141(5) 118.7 .
N1 H1B O2 0.89 2.17 3.054(5) 171.2 .
N1 H1C O9 0.89 2.62 3.231(5) 126.5 2_665
N1 H1C O23 0.89 2.39 3.159(5) 144.7 1_565
N2 H2A O11 0.89 2.17 3.055(5) 170.5 2_766
N2 H2B O11 0.89 2.46 3.016(5) 120.7 .
N2 H2B O13 0.89 2.28 3.080(5) 149.6 .
N2 H2C O21 0.89 2.53 3.242(5) 137.4 .
N3 H3A O8 0.89 2.23 3.107(5) 167.8 1_566
N3 H3B O10 0.89 2.61 3.171(5) 121.5 2_766
N3 H3B O11 0.89 2.43 3.170(5) 141.0 2_766
N3 H3C O20 0.89 2.14 3.007(5) 165.4 .
N4 H4A O7 0.89 2.20 3.060(5) 161.2 2_665
N4 H4B O9 0.89 2.58 3.102(5) 118.6 2_665
N4 H4B O23 0.89 2.31 3.110(5) 150.2 1_565
N4 H4C O8 0.89 2.23 3.114(5) 172.0 1_566
N5 H5A O14 0.89 2.52 3.098(5) 123.5 1_545
N5 H5A O23 0.89 2.44 3.212(6) 144.7 .
N5 H5B O22 0.89 2.25 3.139(6) 177.1 .
N5 H5C O6 0.89 2.49 3.146(5) 130.8 .
N5 H5C O11 0.89 2.45 3.267(5) 153.5 .
N6 H6A O8 0.89 2.11 2.995(5) 173.0 2_655
N6 H6B O14 0.89 2.22 3.038(5) 152.7 2_665
N6 H6C O21 0.89 2.61 3.118(5) 117.1 .
N6 H6C O22 0.89 2.43 3.229(6) 149.5 .
O20 H20C O5 0.85 1.87 2.702(4) 167.0 1_556
O20 H20B O21 0.85 2.38 3.026(5) 132.7 2_666
O21 H21C O6 0.85 2.04 2.872(4) 167.4 .
O21 H21D O4 0.85 2.10 2.936(4) 167.6 2_665
O22 H22C O20 0.85 2.05 2.885(5) 165.7 .
O22 H22D O13 0.85 2.00 2.828(5) 165.5 2_766
O23 H23C O13 0.85 2.10 2.949(5) 172.0 2_766
O23 H23D O12 0.85 2.61 3.042(4) 112.4 1_545
O23 H23D O14 0.85 2.24 3.056(5) 160.2 1_545
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139171922
