#------------------------------------------------------------------------------
#$Date: 2023-03-24 12:28:43 +0200 (Fri, 24 Mar 2023) $
#$Revision: 282049 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/69/8106987.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_8106987
loop_
_publ_author_name
'Bi-Song, Zhang'
'Ling-Xia, Hu'
'Chang-Sheng, Wu'
'Zhen-Xiang, Liu'
_publ_section_title
;
 Crystal structures of bis(1,10-phenanthrolin-1-ium)
 aquapentakis(nitrato-κ2 O,O′)neodym(III) monohydrate,
 C24H22N9NdO17
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              721
_journal_page_last               723
_journal_paper_doi               10.1515/ncrs-2015-0245
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'H2 N5 Nd O16, 2(C12 H9 N2), H2 O'
_chemical_formula_sum            'C24 H22 N9 Nd O17'
_chemical_formula_weight         852.75
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.51(3)
_cell_angle_beta                 91.76(3)
_cell_angle_gamma                97.34(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6445(15)
_cell_length_b                   7.9378(16)
_cell_length_c                   25.741(5)
_cell_measurement_reflns_used    13607
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      3.07
_cell_volume                     1543.1(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω 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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12190
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.778
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             850
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5405
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0332P)²+0.5648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0686
_reflns_number_gt                5027
_reflns_number_total             5405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0245_suppl.cif
_cod_data_source_block           d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_hbond_publ_flag' value 'YES' was changed to 'yes' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (4 times).

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_Hall     ' -P 1  '
_cod_original_sg_symbol_H-M      ' p-1'
_cod_database_code               8106987
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.03040(2) 0.491144(15) 0.249093(5) 0.02828(8) Uani 1 1 d U . .
N1 N 0.8165(4) -0.2166(4) 0.51168(11) 0.0496(7) Uani 1 1 d . . .
N2 N 0.6963(4) -0.1190(3) 0.41867(10) 0.0416(6) Uani 1 1 d . . .
HN2 H 0.7206 -0.2171 0.4265 0.050 Uiso 1 1 d R . .
N3 N 0.1870(4) 1.1892(3) -0.01663(10) 0.0400(6) Uani 1 1 d . . .
N4 N 0.3213(4) 1.0932(3) 0.07491(10) 0.0379(6) Uani 1 1 d . . .
HN4 H 0.2961 1.1934 0.0699 0.046 Uiso 1 1 d R . .
N5 N 0.1443(4) 0.4406(3) 0.13780(10) 0.0376(6) Uani 1 1 d . . .
N6 N 0.3408(4) 0.4930(4) 0.32166(12) 0.0519(7) Uani 1 1 d U . .
N7 N -0.3107(4) 0.4824(3) 0.18821(11) 0.0415(7) Uani 1 1 d . . .
N8 N 0.2390(4) 0.8406(3) 0.24145(10) 0.0385(6) Uani 1 1 d . . .
N9 N -0.1417(4) 0.5359(3) 0.35140(10) 0.0390(6) Uani 1 1 d . . .
C1 C 0.8799(5) -0.2574(5) 0.55707(15) 0.0578(10) Uani 1 1 d . . .
H1 H 0.9106 -0.3664 0.5590 0.069 Uiso 1 1 calc R . .
C2 C 0.9028(5) -0.1449(6) 0.60214(15) 0.0615(11) Uani 1 1 d . . .
H2 H 0.9468 -0.1802 0.6330 0.074 Uiso 1 1 calc R . .
C3 C 0.8609(5) 0.0151(5) 0.60077(14) 0.0573(10) Uani 1 1 d . . .
H3 H 0.8762 0.0907 0.6305 0.069 Uiso 1 1 calc R . .
C4 C 0.7939(5) 0.0658(4) 0.55371(13) 0.0454(8) Uani 1 1 d . . .
C5 C 0.7468(5) 0.2325(5) 0.54816(15) 0.0544(9) Uani 1 1 d . . .
H5 H 0.7614 0.3132 0.5767 0.065 Uiso 1 1 calc R . .
C6 C 0.6821(5) 0.2746(4) 0.50265(15) 0.0526(9) Uani 1 1 d . . .
H6 H 0.6497 0.3829 0.5004 0.063 Uiso 1 1 calc R . .
C7 C 0.6620(4) 0.1554(4) 0.45744(13) 0.0413(7) Uani 1 1 d . . .
C8 C 0.5970(5) 0.1937(4) 0.40887(14) 0.0485(8) Uani 1 1 d . . .
H8 H 0.5624 0.3004 0.4052 0.058 Uiso 1 1 calc R . .
C9 C 0.5839(5) 0.0758(5) 0.36680(14) 0.0517(9) Uani 1 1 d . . .
H9 H 0.5403 0.1015 0.3346 0.062 Uiso 1 1 calc R . .
C10 C 0.6361(5) -0.0816(5) 0.37273(13) 0.0494(9) Uani 1 1 d . . .
H10 H 0.6291 -0.1622 0.3442 0.059 Uiso 1 1 calc R . .
C11 C 0.7097(4) -0.0063(4) 0.46193(12) 0.0373(7) Uani 1 1 d . . .
C12 C 0.7761(4) -0.0559(4) 0.51062(12) 0.0389(7) Uani 1 1 d . . .
C21 C 0.1201(5) 1.2309(4) -0.06119(13) 0.0450(8) Uani 1 1 d . . .
H21 H 0.0907 1.3406 -0.0625 0.054 Uiso 1 1 calc R . .
C22 C 0.0911(5) 1.1194(4) -0.10640(13) 0.0462(8) Uani 1 1 d . . .
H22 H 0.0459 1.1559 -0.1369 0.055 Uiso 1 1 calc R . .
C23 C 0.1296(5) 0.9580(4) -0.10526(12) 0.0444(8) Uani 1 1 d . . .
H23 H 0.1111 0.8826 -0.1350 0.053 Uiso 1 1 calc R . .
C24 C 0.1979(4) 0.9049(4) -0.05863(12) 0.0380(7) Uani 1 1 d . . .
C25 C 0.2402(5) 0.7371(4) -0.05331(13) 0.0460(8) Uani 1 1 d . . .
H25 H 0.2204 0.6562 -0.0817 0.055 Uiso 1 1 calc R . .
C26 C 0.3081(5) 0.6925(4) -0.00837(14) 0.0467(8) Uani 1 1 d . . .
H26 H 0.3354 0.5824 -0.0062 0.056 Uiso 1 1 calc R . .
C27 C 0.3387(4) 0.8140(4) 0.03627(12) 0.0372(7) Uani 1 1 d . . .
C28 C 0.4130(5) 0.7763(4) 0.08414(13) 0.0436(8) Uani 1 1 d . . .
H28 H 0.4440 0.6681 0.0878 0.052 Uiso 1 1 calc R . .
C29 C 0.4397(5) 0.8984(5) 0.12523(13) 0.0487(9) Uani 1 1 d . . .
H29 H 0.4907 0.8741 0.1566 0.058 Uiso 1 1 calc R . .
C30 C 0.3907(5) 1.0578(5) 0.11989(13) 0.0472(8) Uani 1 1 d . . .
H30 H 0.4065 1.1404 0.1479 0.057 Uiso 1 1 calc R . .
C31 C 0.2956(4) 0.9780(4) 0.03217(11) 0.0335(6) Uani 1 1 d . . .
C32 C 0.2226(4) 1.0277(4) -0.01561(11) 0.0334(6) Uani 1 1 d . . .
O1 O 0.1809(4) 0.3461(3) 0.17192(8) 0.0469(5) Uani 1 1 d U . .
O2 O 0.0563(4) 0.5574(3) 0.15118(9) 0.0562(7) Uani 1 1 d U . .
O3 O 0.1885(4) 0.4176(3) 0.09226(9) 0.0533(6) Uani 1 1 d . . .
O4 O 0.3186(4) 0.3913(3) 0.28243(12) 0.0668(8) Uani 1 1 d U . .
O5 O 0.2227(4) 0.5900(4) 0.32957(10) 0.0665(7) Uani 1 1 d U . .
O6 O 0.4709(4) 0.5061(4) 0.35137(14) 0.0859(11) Uani 1 1 d . . .
O7 O -0.2463(3) 0.3470(3) 0.19536(10) 0.0551(7) Uani 1 1 d U . .
O8 O -0.2398(3) 0.6145(3) 0.21478(11) 0.0535(6) Uani 1 1 d U . .
O9 O -0.4301(4) 0.4855(4) 0.15612(12) 0.0688(8) Uani 1 1 d . . .
O10 O 0.3185(4) 0.9876(3) 0.24302(11) 0.0545(7) Uani 1 1 d . . .
O11 O 0.0765(3) 0.8163(3) 0.24696(10) 0.0464(6) Uani 1 1 d U . .
O12 O 0.3183(3) 0.7128(3) 0.23381(10) 0.0529(6) Uani 1 1 d U . .
O13 O -0.1207(4) 0.6593(3) 0.32379(9) 0.0494(6) Uani 1 1 d U . .
O14 O -0.1242(4) 0.3920(3) 0.32959(10) 0.0570(7) Uani 1 1 d U . .
O15 O -0.1750(3) 0.5544(3) 0.39773(9) 0.0506(6) Uani 1 1 d . . .
O16 O -0.0004(4) 0.1801(3) 0.25202(11) 0.0547(7) Uani 1 1 d . . .
H16A H -0.0913 0.1128 0.2518 0.066 Uiso 1 1 d R . .
H16B H 0.0902 0.1357 0.2490 0.066 Uiso 1 1 d R . .
O17 O -0.2994(4) -0.0444(3) 0.24540(12) 0.0649(8) Uani 1 1 d . . .
H17B H -0.4015 -0.0244 0.2419 0.078 Uiso 1 1 d R . .
H17A H -0.2892 -0.1440 0.2365 0.078 Uiso 1 1 d R . .
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'
Nd Nd -0.1943 3.0179 '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
O16 Nd1 O5 101.49(10) . .
O16 Nd1 O14 67.38(8) . .
O5 Nd1 O14 70.05(10) . .
O16 Nd1 O8 116.42(9) . .
O5 Nd1 O8 128.52(9) . .
O14 Nd1 O8 92.94(10) . .
O16 Nd1 O11 177.59(8) . .
O5 Nd1 O11 76.81(10) . .
O14 Nd1 O11 113.32(8) . .
O8 Nd1 O11 65.96(8) . .
O16 Nd1 O7 69.20(8) . .
O5 Nd1 O7 157.11(10) . .
O14 Nd1 O7 87.08(9) . .
O8 Nd1 O7 49.14(7) . .
O11 Nd1 O7 113.02(8) . .
O16 Nd1 O4 68.28(9) . .
O5 Nd1 O4 49.45(9) . .
O14 Nd1 O4 90.24(11) . .
O8 Nd1 O4 175.10(8) . .
O11 Nd1 O4 109.33(8) . .
O7 Nd1 O4 134.86(8) . .
O16 Nd1 O1 68.31(8) . .
O5 Nd1 O1 116.40(9) . .
O14 Nd1 O1 135.56(7) . .
O8 Nd1 O1 109.55(8) . .
O11 Nd1 O1 110.82(8) . .
O7 Nd1 O1 80.50(9) . .
O4 Nd1 O1 70.41(9) . .
O16 Nd1 O2 107.78(9) . .
O5 Nd1 O2 132.56(10) . .
O14 Nd1 O2 156.37(10) . .
O8 Nd1 O2 67.93(9) . .
O11 Nd1 O2 72.54(8) . .
O7 Nd1 O2 70.03(9) . .
O4 Nd1 O2 109.85(10) . .
O1 Nd1 O2 48.14(8) . .
O16 Nd1 O13 115.83(8) . .
O5 Nd1 O13 64.56(9) . .
O14 Nd1 O13 48.66(7) . .
O8 Nd1 O13 67.99(9) . .
O11 Nd1 O13 65.09(8) . .
O7 Nd1 O13 99.81(9) . .
O4 Nd1 O13 111.72(9) . .
O1 Nd1 O13 175.73(6) . .
O2 Nd1 O13 127.90(8) . .
O16 Nd1 O12 129.81(8) . .
O5 Nd1 O12 65.01(9) . .
O14 Nd1 O12 134.15(9) . .
O8 Nd1 O12 107.72(8) . .
O11 Nd1 O12 47.97(8) . .
O7 Nd1 O12 137.23(8) . .
O4 Nd1 O12 67.44(9) . .
O1 Nd1 O12 75.57(8) . .
O2 Nd1 O12 67.56(9) . .
O13 Nd1 O12 101.65(8) . .
O16 Nd1 N6 84.79(9) . .
O5 Nd1 N6 25.03(9) . .
O14 Nd1 N6 79.91(10) . .
O8 Nd1 N6 153.23(9) . .
O11 Nd1 N6 93.05(9) . .
O7 Nd1 N6 153.81(8) . .
O4 Nd1 N6 24.43(9) . .
O1 Nd1 N6 92.98(9) . .
O2 Nd1 N6 123.39(10) . .
O13 Nd1 N6 88.56(9) . .
O12 Nd1 N6 63.14(8) . .
C1 N1 C12 116.1(3) . .
C10 N2 C11 122.5(3) . .
C10 N2 HN2 126.3 . .
C11 N2 HN2 110.8 . .
C21 N3 C32 116.5(3) . .
C30 N4 C31 122.9(3) . .
C30 N4 HN4 121.9 . .
C31 N4 HN4 115.1 . .
O3 N5 O2 121.0(3) . .
O3 N5 O1 121.9(3) . .
O2 N5 O1 117.1(3) . .
O6 N6 O4 123.2(4) . .
O6 N6 O5 120.2(3) . .
O4 N6 O5 116.6(3) . .
O6 N6 Nd1 175.5(3) . .
O4 N6 Nd1 59.72(16) . .
O5 N6 Nd1 56.96(15) . .
O9 N7 O8 122.1(3) . .
O9 N7 O7 121.8(3) . .
O8 N7 O7 116.1(2) . .
O10 N8 O11 120.6(3) . .
O10 N8 O12 121.4(3) . .
O11 N8 O12 118.0(2) . .
O15 N9 O13 121.8(3) . .
O15 N9 O14 121.5(3) . .
O13 N9 O14 116.7(3) . .
N1 C1 C2 123.5(4) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 119.9(3) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 119.1(4) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C12 C4 C3 116.7(3) . .
C12 C4 C5 119.9(3) . .
C3 C4 C5 123.4(3) . .
C6 C5 C4 121.3(3) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 C6 C7 121.1(3) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C11 C7 C8 118.3(3) . .
C11 C7 C6 118.4(3) . .
C8 C7 C6 123.3(3) . .
C9 C8 C7 120.7(3) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 119.0(3) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N2 C10 C9 120.5(3) . .
N2 C10 H10 119.7 . .
C9 C10 H10 119.7 . .
N2 C11 C7 118.8(3) . .
N2 C11 C12 119.5(3) . .
C7 C11 C12 121.7(3) . .
N1 C12 C4 124.6(3) . .
N1 C12 C11 117.7(3) . .
C4 C12 C11 117.7(3) . .
N3 C21 C22 123.8(3) . .
N3 C21 H21 118.1 . .
C22 C21 H21 118.1 . .
C23 C22 C21 119.3(3) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 119.6(3) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C32 C24 C23 116.4(3) . .
C32 C24 C25 119.9(3) . .
C23 C24 C25 123.8(3) . .
C26 C25 C24 121.8(3) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C25 C26 C27 120.4(3) . .
C25 C26 H26 119.8 . .
C27 C26 H26 119.8 . .
C31 C27 C28 118.2(3) . .
C31 C27 C26 118.7(3) . .
C28 C27 C26 123.1(3) . .
C29 C28 C27 120.2(3) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 119.7(3) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
N4 C30 C29 120.1(3) . .
N4 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
N4 C31 C27 118.9(3) . .
N4 C31 C32 119.4(3) . .
C27 C31 C32 121.6(3) . .
N3 C32 C24 124.4(3) . .
N3 C32 C31 118.0(3) . .
C24 C32 C31 117.5(3) . .
N5 O1 Nd1 98.17(18) . .
N5 O2 Nd1 96.62(17) . .
N6 O4 Nd1 95.8(2) . .
N6 O5 Nd1 98.01(19) . .
N7 O7 Nd1 96.21(16) . .
N7 O8 Nd1 97.32(17) . .
N8 O11 Nd1 100.05(17) . .
N8 O12 Nd1 93.53(18) . .
N9 O13 Nd1 94.10(17) . .
N9 O14 Nd1 98.26(17) . .
Nd1 O16 H16A 128.4 . .
Nd1 O16 H16B 116.3 . .
H16A O16 H16B 114.7 . .
H17B O17 H17A 112.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O16 2.457(2) .
Nd1 O5 2.516(2) .
Nd1 O14 2.545(2) .
Nd1 O8 2.558(2) .
Nd1 O11 2.565(2) .
Nd1 O7 2.579(2) .
Nd1 O4 2.580(3) .
Nd1 O1 2.591(2) .
Nd1 O2 2.623(2) .
Nd1 O13 2.634(2) .
Nd1 O12 2.696(2) .
Nd1 N6 2.972(3) .
N1 C1 1.330(4) .
N1 C12 1.352(4) .
N2 C10 1.325(4) .
N2 C11 1.365(4) .
N2 HN2 0.8600 .
N3 C21 1.324(4) .
N3 C32 1.346(4) .
N4 C30 1.324(4) .
N4 C31 1.367(4) .
N4 HN4 0.8601 .
N5 O3 1.236(3) .
N5 O2 1.247(4) .
N5 O1 1.247(3) .
N6 O6 1.225(4) .
N6 O4 1.236(4) .
N6 O5 1.270(4) .
N7 O9 1.216(4) .
N7 O8 1.257(3) .
N7 O7 1.261(3) .
N8 O10 1.242(3) .
N8 O11 1.247(4) .
N8 O12 1.252(3) .
N9 O15 1.228(3) .
N9 O13 1.252(3) .
N9 O14 1.257(3) .
C1 C2 1.399(6) .
C1 H1 0.9300 .
C2 C3 1.351(6) .
C2 H2 0.9300 .
C3 C4 1.408(5) .
C3 H3 0.9300 .
C4 C12 1.404(5) .
C4 C5 1.432(5) .
C5 C6 1.340(5) .
C5 H5 0.9300 .
C6 C7 1.432(5) .
C6 H6 0.9300 .
C7 C11 1.391(4) .
C7 C8 1.401(5) .
C8 C9 1.367(5) .
C8 H8 0.9300 .
C9 C10 1.378(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.440(4) .
C21 C22 1.399(5) .
C21 H21 0.9300 .
C22 C23 1.353(5) .
C22 H22 0.9300 .
C23 C24 1.410(4) .
C23 H23 0.9300 .
C24 C32 1.408(4) .
C24 C25 1.427(5) .
C25 C26 1.344(5) .
C25 H25 0.9300 .
C26 C27 1.434(5) .
C26 H26 0.9300 .
C27 C31 1.394(4) .
C27 C28 1.410(4) .
C28 C29 1.369(5) .
C28 H28 0.9300 .
C29 C30 1.380(5) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.439(4) .
O16 H16A 0.8200 .
O16 H16B 0.8200 .
O17 H17B 0.8200 .
O17 H17A 0.8200 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 HN2 O15 . . 1_645 0.86 2.16 2.907(4) 145 yes
N2 HN2 N1 . . 1_555 0.86 2.29 2.742(4) 113 yes
N4 HN4 O3 . . 1_565 0.86 2.10 2.894(4) 153 yes
N4 HN4 N3 . . 1_555 0.86 2.35 2.742(3) 108 yes
O16 H16A O17 . . 1_555 0.82 1.89 2.705(3) 175 yes
O16 H16B O4 . . 1_555 0.82 2.57 2.827(4) 100 yes
O16 H16B O10 . . 1_545 0.82 2.23 3.044(3) 173 yes
O16 H16B O11 . . 1_545 0.82 2.52 3.014(2) 120 yes
O17 H17A O8 . . 1_545 0.82 2.04 2.858(3) 175 yes
O17 H17B O10 . . 1_445 0.82 2.16 2.963(3) 168 yes
C2 H2 O14 . . 2_656 0.93 2.52 3.321(5) 144 yes
C5 H5 O5 . . 2_666 0.93 2.47 3.335(4) 155 yes
C8 H8 O6 . . 1_555 0.93 2.38 3.221(5) 150 yes
C10 H10 O13 . . 1_645 0.93 2.56 3.160(4) 122 yes
C22 H22 O2 . . 2_575 0.93 2.55 3.210(4) 128 yes
C30 H30 O1 . . 1_565 0.93 2.58 3.192(4) 124 yes
