#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/74/2217456.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2217456
loop_
_publ_author_name
'Xing, Hui-Hui'
'Chen, Zi-Lu'
'Ng, Seik Weng'
_publ_section_title
;(μ-6-Oxido-4-oxo-1,2-dihydropyrimidine-5-carboxylato-κ⁴O⁵,O⁶:O²,N³)bis[aquabis(4-oxido-2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-κ²O⁴,O⁵)(1,10-phenanthroline-κ²N,N')neodymium(III)]
 hexahydrate
;
_journal_coeditor_code           CI2552
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m419
_journal_page_last               m420
_journal_paper_doi               10.1107/S1600536808001499
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety
'[Nd2 (C5 H2 N2 O4) (C5 H3 N2 O4)4 (C12 H8 N2)2 (H2 O)2] , 6H2 O'
_chemical_formula_sum            'C49 H46 N14 Nd2 O28'
_chemical_formula_weight         1567.48
_chemical_name_systematic
;
(μ-6-Oxido-4-oxo-1,2-dihydropyrimidine-5-carboxylato-
κ⁴O⁵,O⁶:O²,N³)bis[aquabis(4-oxido-
2-oxo-1,2-dihydropyrimidin-3-ium-5-carboxylato-
κ²O⁴,O⁵)(1,10-phenanthroline-
κ²N,N')neodymium(III)] hexahydrate
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.7110(10)
_cell_angle_beta                 90.0100(10)
_cell_angle_gamma                108.6120(10)
_cell_formula_units_Z            1
_cell_length_a                   10.1980(7)
_cell_length_b                   12.8896(9)
_cell_length_c                   13.3383(9)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      22.7
_cell_measurement_theta_min      2.3
_cell_volume                     1432.25(17)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
'atomic coordinates taken from the Pr analog (Sun & Jin, 2004)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_diffrn_measurement_method       'φ and 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  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12405
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.897
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Lilac
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             782
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.226
_refine_diff_density_min         -0.903
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6377
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+0.4633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                5349
_reflns_number_total             6377
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2552.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2217456
_cod_database_fobs_code          2217456
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd Nd1 0.26520(3) 0.27712(3) 0.14686(3) 0.02555(12) Uani d . 1 . .
O O4 0.2306(5) -0.1369(4) -0.0511(5) 0.0486(12) Uani d . 1 . .
O O5 0.2203(5) 0.0542(4) 0.0456(4) 0.0400(11) Uani d . 1 . .
O O6 0.3131(5) 0.1959(4) -0.0621(4) 0.0349(10) Uani d . 1 . .
O O7 0.6565(7) 0.1207(7) -0.2689(7) 0.090(2) Uani d . 1 . .
O O8 0.5206(5) 0.6553(4) 0.2061(5) 0.0490(13) Uani d . 1 . .
O O9 0.3726(4) 0.4550(4) 0.1277(4) 0.0370(10) Uani d . 1 . .
O O10 0.5209(4) 0.3057(4) 0.1378(4) 0.0334(9) Uani d . 1 . .
O O11 0.9276(5) 0.3690(5) 0.0047(5) 0.0535(14) Uani d . 1 . .
O O1W 0.0466(5) 0.1916(4) 0.0068(4) 0.0442(11) Uani d . 1 . .
H H1W1 -0.0305 0.1557 0.0212 0.066 Uiso d R 1 . .
H H1W2 0.0389 0.2526 0.0013 0.066 Uiso d R 1 . .
O O2W -0.0203(12) 0.1690(10) -0.2139(10) 0.156(4) Uani d U 1 . .
O O3W 0.212(2) 0.192(2) -0.3809(18) 0.149(5) Uani d PU 0.50 A 1
O O4W 0.483(2) 0.789(2) 0.4468(18) 0.155(5) Uani d PU 0.50 B 1
O O3' 0.144(2) -0.0260(19) -0.5588(18) 0.149(5) Uani d P 0.50 C 2
O O4' 0.418(2) 0.918(2) 0.4944(18) 0.155(5) Uani d P 0.50 D 2
N N3 0.5421(7) -0.0189(6) -0.2106(6) 0.0512(16) Uani d . 1 . .
H H3N 0.5912 -0.0654 -0.2433 0.061 Uiso calc R 1 . .
N N4 0.4768(6) 0.1499(5) -0.1699(5) 0.0415(13) Uani d . 1 . .
H H4N 0.4830 0.2124 -0.1797 0.050 Uiso calc R 1 . .
N N5 0.8306(5) 0.5190(5) 0.0582(5) 0.0373(13) Uani d . 1 . .
H H5N 0.8986 0.5647 0.0416 0.045 Uiso calc R 1 . .
N N6 0.7237(5) 0.3425(5) 0.0743(5) 0.0325(11) Uani d . 1 . .
H H6N 0.7251 0.2736 0.0689 0.039 Uiso calc R 1 . .
N N7 0.0616(5) 0.2175(5) 0.2535(5) 0.0359(12) Uani d . 1 . .
N N8 0.1220(6) 0.4365(5) 0.2479(5) 0.0404(13) Uani d . 1 E .
C C6 0.2655(6) -0.0264(6) -0.0300(5) 0.0302(13) Uani d . 1 . .
C C7 0.3654(6) 0.0150(5) -0.0962(5) 0.0282(12) Uani d . 1 . .
C C8 0.3800(6) 0.1251(5) -0.1048(5) 0.0291(12) Uani d . 1 . .
C C9 0.5642(8) 0.0857(8) -0.2206(7) 0.053(2) Uani d . 1 . .
C C10 0.4462(7) -0.0521(6) -0.1512(6) 0.0386(15) Uani d . 1 . .
H H10 0.4356 -0.1249 -0.1482 0.046 Uiso calc R 1 E .
C C11 0.4953(7) 0.5402(6) 0.1568(5) 0.0319(13) Uani d . 1 . .
C C12 0.6137(6) 0.4941(5) 0.1250(5) 0.0300(13) Uani d . 1 . .
C C13 0.6123(6) 0.3775(5) 0.1135(5) 0.0279(12) Uani d . 1 . .
C C14 0.8335(6) 0.4081(6) 0.0429(6) 0.0379(15) Uani d . 1 . .
C C15 0.7258(6) 0.5607(6) 0.0983(5) 0.0338(14) Uani d . 1 . .
H H15 0.7303 0.6383 0.1081 0.041 Uiso calc R 1 E .
C C16 0.0321(8) 0.1146(7) 0.2595(6) 0.0479(17) Uani d . 1 . .
H H16 0.0852 0.0640 0.2260 0.057 Uiso calc R 1 E .
C C17 -0.0746(8) 0.0765(8) 0.3131(7) 0.058(2) Uani d . 1 . .
H H17 -0.0915 0.0024 0.3154 0.069 Uiso calc R 1 . .
C C18 -0.1540(8) 0.1494(9) 0.3626(7) 0.061(2) Uani d . 1 . .
H H18 -0.2255 0.1251 0.3989 0.073 Uiso calc R 1 E .
C C19 -0.1288(7) 0.2575(8) 0.3586(6) 0.0489(18) Uani d . 1 . .
C C20 -0.0184(6) 0.2911(7) 0.3026(5) 0.0382(15) Uani d . 1 . .
C C21 -0.2097(8) 0.3371(10) 0.4055(7) 0.067(3) Uani d . 1 . .
H H21 -0.2834 0.3149 0.4410 0.080 Uiso calc R 1 E .
C C22 -0.1824(8) 0.4419(9) 0.3998(7) 0.062(2) Uani d . 1 . .
H H22 -0.2382 0.4906 0.4299 0.074 Uiso calc R 1 . .
C C23 -0.0688(8) 0.4805(8) 0.3481(6) 0.0499(18) Uani d . 1 . .
C C24 0.0120(7) 0.4047(6) 0.2980(5) 0.0376(15) Uani d . 1 E .
C C25 -0.0328(9) 0.5927(8) 0.3471(7) 0.059(2) Uani d . 1 . .
H H25 -0.0849 0.6447 0.3789 0.071 Uiso calc R 1 . .
C C26 0.0792(9) 0.6270(8) 0.2994(7) 0.059(2) Uani d . 1 . .
H H26 0.1058 0.7036 0.3005 0.071 Uiso calc R 1 E .
C C27 0.1537(8) 0.5466(7) 0.2491(7) 0.0483(18) Uani d . 1 E .
H H27 0.2284 0.5700 0.2149 0.058 Uiso calc R 1 . .
O O1 0.3919(11) 0.1911(9) 0.4221(9) 0.059(3) Uani d PDU 0.50 E -1
O O2 0.3542(4) 0.2234(4) 0.2860(4) 0.0383(10) Uani d DU 1 E -1
O O3 0.3932(12) 0.4700(9) 0.3390(8) 0.042(3) Uani d PDU 0.50 E -1
C C1 0.3988(6) 0.2642(7) 0.3854(7) 0.034(3) Uani d PDU 0.50 E -1
C C2 0.4626(9) 0.4027(5) 0.4640(6) 0.021(3) Uani d PGDU 0.50 E -1
C C3 0.4558(9) 0.4923(6) 0.4366(5) 0.032(3) Uani d PGDU 0.50 E -1
N N2 0.5211(9) 0.6211(6) 0.5170(6) 0.028(3) Uani d PGU 0.50 E -1
H H2N 0.5169 0.6766 0.5001 0.034 Uiso calc PR 0.50 E -1
C C4 0.5931(8) 0.6601(5) 0.6250(6) 0.033(3) Uani d PGDU 0.50 . -1
N N1 0.5999(9) 0.5705(8) 0.6524(5) 0.033(3) Uani d PGU 0.50 . -1
C C5 0.5346(9) 0.4417(7) 0.5719(7) 0.040(3) Uani d PGU 0.50 E -1
H H5 0.5391 0.3817 0.5903 0.048 Uiso calc PR 0.50 E -1
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'
Nd Nd -0.1943 3.0179 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Nd1 O3 . . 67.5(2) yes
O2 Nd1 O5 . . 71.60(10) yes
O2 Nd1 O6 . . 123.50(10) yes
O2 Nd1 O9 . . 127.70(10) yes
O2 Nd1 O10 . . 71.80(10) yes
O2 Nd1 O1W . . 136.6(2) yes
O2 Nd1 N7 . . 70.6(2) yes
O2 Nd1 N8 . . 111.7(2) yes
O3 Nd1 O5 . . 138.7(2) yes
O3 Nd1 O6 . . 133.6(3) yes
O3 Nd1 O9 . . 68.6(3) yes
O3 Nd1 O10 . . 76.5(3) yes
O3 Nd1 O1W . . 138.2(3) yes
O3 Nd1 N7 . . 87.9(3) yes
O3 Nd1 N8 . . 65.6(3) yes
O5 Nd1 O6 . . 67.90(10) yes
O5 Nd1 O9 . . 139.7(2) yes
O5 Nd1 O10 . . 85.90(10) yes
O5 Nd1 O1W . . 78.2(2) yes
O5 Nd1 N7 . . 83.8(2) yes
O5 Nd1 N8 . . 138.8(2) yes
O6 Nd1 O9 . . 72.60(10) yes
O6 Nd1 O10 . . 67.70(10) yes
O6 Nd1 O1W . . 69.00(10) yes
O6 Nd1 N7 . . 138.2(2) yes
O6 Nd1 N8 . . 124.8(2) yes
O9 Nd1 O10 . . 71.50(10) yes
O9 Nd1 O1W . . 95.5(2) yes
O9 Nd1 N7 . . 133.8(2) yes
O9 Nd1 N8 . . 72.8(2) yes
O10 Nd1 O1W . . 136.7(2) yes
O10 Nd1 N7 . . 142.5(2) yes
O10 Nd1 N8 . . 135.1(2) yes
O1W Nd1 N7 . . 75.78(16) yes
O1W Nd1 N8 . . 72.93(16) yes
N7 Nd1 N8 . . 61.14(16) yes
O9 Nd1 N1 . 2_666 80.8(3) ?
O5 Nd1 N1 . 2_666 124.7(3) ?
O1W Nd1 N1 . 2_666 147.5(3) ?
N1 Nd1 O3 2_666 . 14.1(3) ?
N1 Nd1 O10 2_666 . 73.0(3) ?
N1 Nd1 O2 2_666 . 53.4(2) ?
N1 Nd1 O6 2_666 . 137.7(4) ?
N1 Nd1 N7 2_666 . 83.6(4) ?
N1 Nd1 N8 2_666 . 75.1(3) ?
C6 O5 Nd1 . . 140.6(4) ?
C8 O6 Nd1 . . 123.2(4) ?
C11 O9 Nd1 . . 137.2(4) ?
C13 O10 Nd1 . . 130.2(4) ?
Nd1 O1W H1W1 . . 117.9 ?
Nd1 O1W H1W2 . . 107.8 ?
H1W1 O1W H1W2 . . 107.7 ?
C10 N3 C9 . . 122.5(6) ?
C10 N3 H3N . . 118.7 ?
C9 N3 H3N . . 118.7 ?
C9 N4 C8 . . 126.9(6) ?
C9 N4 H4N . . 116.5 ?
C8 N4 H4N . . 116.5 ?
C15 N5 C14 . . 122.6(5) ?
C15 N5 H5N . . 118.7 ?
C14 N5 H5N . . 118.7 ?
C13 N6 C14 . . 125.4(5) ?
C13 N6 H6N . . 117.3 ?
C14 N6 H6N . . 117.3 ?
C16 N7 C20 . . 117.7(6) ?
C16 N7 Nd1 . . 120.3(4) ?
C20 N7 Nd1 . . 121.9(4) ?
C27 N8 C24 . . 117.3(6) ?
C27 N8 Nd1 . . 122.7(4) ?
C24 N8 Nd1 . . 119.9(4) ?
O4 C6 O5 . . 123.3(6) ?
O4 C6 C7 . . 118.8(5) ?
O5 C6 C7 . . 117.9(5) ?
C10 C7 C8 . . 117.7(6) ?
C10 C7 C6 . . 119.6(5) ?
C8 C7 C6 . . 122.7(5) ?
O6 C8 N4 . . 118.1(5) ?
O6 C8 C7 . . 126.6(5) ?
N4 C8 C7 . . 115.3(5) ?
O7 C9 N3 . . 123.0(7) ?
O7 C9 N4 . . 122.9(7) ?
N3 C9 N4 . . 114.1(6) ?
C7 C10 N3 . . 123.2(6) ?
C7 C10 H10 . . 118.4 ?
N3 C10 H10 . . 118.4 ?
O8 C11 O9 . . 124.9(6) ?
O8 C11 C12 . . 118.8(6) ?
O9 C11 C12 . . 116.3(5) ?
C15 C12 C13 . . 117.4(5) ?
C15 C12 C11 . . 119.2(5) ?
C13 C12 C11 . . 123.3(5) ?
O10 C13 N6 . . 116.8(5) ?
O10 C13 C12 . . 126.6(5) ?
N6 C13 C12 . . 116.6(5) ?
O11 C14 N5 . . 122.8(6) ?
O11 C14 N6 . . 122.0(6) ?
N5 C14 N6 . . 115.2(5) ?
N5 C15 C12 . . 122.7(5) ?
N5 C15 H15 . . 118.7 ?
C12 C15 H15 . . 118.7 ?
N7 C16 C17 . . 123.6(7) ?
N7 C16 H16 . . 118.2 ?
C17 C16 H16 . . 118.2 ?
C18 C17 C16 . . 119.1(8) ?
C18 C17 H17 . . 120.5 ?
C16 C17 H17 . . 120.5 ?
C19 C18 C17 . . 120.1(7) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C20 . . 118.1(7) ?
C18 C19 C21 . . 123.4(7) ?
C20 C19 C21 . . 118.5(8) ?
N7 C20 C19 . . 121.5(7) ?
N7 C20 C24 . . 119.0(6) ?
C19 C20 C24 . . 119.5(6) ?
C22 C21 C19 . . 121.9(7) ?
C22 C21 H21 . . 119.1 ?
C19 C21 H21 . . 119.1 ?
C21 C22 C23 . . 120.8(7) ?
C21 C22 H22 . . 119.6 ?
C23 C22 H22 . . 119.6 ?
C25 C23 C24 . . 118.0(7) ?
C25 C23 C22 . . 122.0(7) ?
C24 C23 C22 . . 119.9(8) ?
N8 C24 C23 . . 122.7(7) ?
N8 C24 C20 . . 117.9(5) ?
C23 C24 C20 . . 119.4(6) ?
C26 C25 C23 . . 119.8(7) ?
C26 C25 H25 . . 120.1 ?
C23 C25 H25 . . 120.1 ?
C25 C26 C27 . . 119.5(8) ?
C25 C26 H26 . . 120.2 ?
C27 C26 H26 . . 120.2 ?
N8 C27 C26 . . 122.6(7) ?
N8 C27 H27 . . 118.7 ?
C26 C27 H27 . . 118.7 ?
C1 O2 Nd1 . . 143.9(5) ?
C3 O3 Nd1 . . 135.9(6) ?
O2 C1 O1 . . 120.4(8) ?
O2 C1 C2 . . 119.1(7) ?
O1 C1 C2 . . 120.5(8) ?
C3 C2 C5 . . 120.0 ?
C3 C2 C1 . . 124.7(6) ?
C5 C2 C1 . . 115.3(6) ?
O3 C3 N2 . . 113.1(6) ?
O3 C3 C2 . . 126.9(6) ?
N2 C3 C2 . . 120.0 ?
C4 N2 C3 . . 120.0 ?
C4 N2 H2N . . 120.0 ?
C3 N2 H2N . . 120.0 ?
N2 C4 N1 . . 120.0 ?
N2 C4 Nd1 . 2_666 175.4(3) ?
N1 C4 Nd1 . 2_666 55.6(3) ?
C5 N1 C4 . . 120.0 ?
C5 N1 Nd1 . 2_666 143.1(4) ?
C4 N1 Nd1 . 2_666 96.8(4) ?
N1 C5 C2 . . 120.0 ?
N1 C5 H5 . . 120.0 ?
C2 C5 H5 . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Nd1 O2 . 2.526(4) yes
Nd1 O3 . 2.502(9) yes
Nd1 O5 . 2.392(4) yes
Nd1 O6 . 2.575(4) yes
Nd1 O9 . 2.341(4) yes
Nd1 O10 . 2.526(4) yes
Nd1 O1W . 2.475(4) yes
Nd1 N1 2_666 2.478(6) ?
Nd1 N7 . 2.638(5) yes
Nd1 N8 . 2.725(5) yes
O4 C6 . 1.234(7) ?
O5 C6 . 1.268(7) ?
O6 C8 . 1.233(7) ?
O7 C9 . 1.229(8) ?
O8 C11 . 1.232(7) ?
O9 C11 . 1.279(7) ?
O10 C13 . 1.252(7) ?
O11 C14 . 1.222(7) ?
O1W H1W1 . 0.85 ?
O1W H1W2 . 0.85 ?
N3 C10 . 1.351(8) ?
N3 C9 . 1.366(9) ?
N3 H3N . 0.86 ?
N4 C9 . 1.367(8) ?
N4 C8 . 1.378(7) ?
N4 H4N . 0.86 ?
N5 C15 . 1.345(8) ?
N5 C14 . 1.354(7) ?
N5 H5N . 0.86 ?
N6 C13 . 1.368(7) ?
N6 C14 . 1.371(7) ?
N6 H6N . 0.86 ?
N7 C16 . 1.305(9) ?
N7 C20 . 1.375(8) ?
N8 C27 . 1.343(9) ?
N8 C24 . 1.358(8) ?
C6 C7 . 1.487(8) ?
C7 C10 . 1.346(8) ?
C7 C8 . 1.438(8) ?
C10 H10 . 0.93 ?
C11 C12 . 1.485(8) ?
C12 C15 . 1.355(8) ?
C12 C13 . 1.431(8) ?
C15 H15 . 0.93 ?
C16 C17 . 1.391(10) ?
C16 H16 . 0.93 ?
C17 C18 . 1.366(11) ?
C17 H17 . 0.93 ?
C18 C19 . 1.361(11) ?
C18 H18 . 0.93 ?
C19 C20 . 1.419(9) ?
C19 C21 . 1.431(11) ?
C20 C24 . 1.427(9) ?
C21 C22 . 1.330(12) ?
C21 H21 . 0.93 ?
C22 C23 . 1.424(11) ?
C22 H22 . 0.93 ?
C23 C25 . 1.381(11) ?
C23 C24 . 1.402(9) ?
C25 C26 . 1.361(12) ?
C25 H25 . 0.93 ?
C26 C27 . 1.391(9) ?
C26 H26 . 0.93 ?
C27 H27 . 0.93 ?
O1 C1 . 1.238(8) ?
O2 C1 . 1.191(8) ?
O3 C3 . 1.307(8) ?
C1 C2 . 1.473(8) ?
C2 C3 . 1.39 ?
C2 C5 . 1.39 ?
C3 N2 . 1.39 ?
N2 C4 . 1.39 ?
N2 H2N . 0.86 ?
C4 N1 . 1.39 ?
N1 C5 . 1.39 ?
N1 Nd1 2_666 2.478(6) ?
C5 H5 . 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_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
N3 H3N O1 2_655 0.86 2.19 2.877(13) 136 no
N3 H3N O2 2_655 0.86 2.10 2.883(7) 152 no
N4 H4N O8 2_665 0.86 1.91 2.768(7) 175 no
N5 H5N O11 2_765 0.86 1.95 2.786(7) 164 no
N6 H6N O4 2_655 0.86 1.86 2.709(6) 167 no
O1W H1W1 O4 2 0.85 2.04 2.822(7) 153 no
O1W H1W2 O11 1_455 0.85 2.14 2.921(6) 153 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O9 Nd1 O5 C6 . . 21.5(8)
O1W Nd1 O5 C6 . . 106.0(7)
N1 Nd1 O5 C6 2_666 . -99.5(8)
O3 Nd1 O5 C6 . . -97.6(8)
O10 Nd1 O5 C6 . . -33.4(6)
O2 Nd1 O5 C6 . . -105.6(7)
O6 Nd1 O5 C6 . . 34.1(6)
N7 Nd1 O5 C6 . . -177.3(7)
N8 Nd1 O5 C6 . . 152.1(6)
C4 Nd1 O5 C6 2_666 . -104.4(7)
O9 Nd1 O6 C8 . . 125.4(5)
O5 Nd1 O6 C8 . . -46.1(4)
O1W Nd1 O6 C8 . . -131.5(5)
N1 Nd1 O6 C8 2_666 . 71.6(6)
O3 Nd1 O6 C8 . . 90.9(5)
O10 Nd1 O6 C8 . . 48.7(4)
O2 Nd1 O6 C8 . . 1.2(5)
N7 Nd1 O6 C8 . . -97.0(5)
N8 Nd1 O6 C8 . . 179.0(4)
C4 Nd1 O6 C8 2_666 . 30.3(6)
O5 Nd1 O9 C11 . . -89.4(6)
O1W Nd1 O9 C11 . . -167.6(6)
N1 Nd1 O9 C11 2_666 . 45.0(6)
O3 Nd1 O9 C11 . . 52.3(6)
O10 Nd1 O9 C11 . . -30.0(6)
O2 Nd1 O9 C11 . . 17.6(6)
O6 Nd1 O9 C11 . . -101.6(6)
N7 Nd1 O9 C11 . . 116.9(6)
N8 Nd1 O9 C11 . . 122.2(6)
C4 Nd1 O9 C11 2_666 . 33.9(6)
O9 Nd1 O10 C13 . . -10.0(5)
O5 Nd1 O10 C13 . . 136.0(5)
O1W Nd1 O10 C13 . . 68.0(6)
N1 Nd1 O10 C13 2_666 . -95.8(6)
O3 Nd1 O10 C13 . . -81.7(5)
O2 Nd1 O10 C13 . . -152.0(5)
O6 Nd1 O10 C13 . . 68.3(5)
N7 Nd1 O10 C13 . . -149.7(5)
N8 Nd1 O10 C13 . . -49.2(6)
C4 Nd1 O10 C13 2_666 . -124.7(5)
O9 Nd1 N7 C16 . . -173.0(5)
O5 Nd1 N7 C16 . . 23.8(5)
O1W Nd1 N7 C16 . . 103.2(5)
N1 Nd1 N7 C16 2_666 . -102.2(6)
O3 Nd1 N7 C16 . . -115.7(5)
O10 Nd1 N7 C16 . . -51.2(6)
O2 Nd1 N7 C16 . . -48.8(5)
O6 Nd1 N7 C16 . . 70.1(6)
N8 Nd1 N7 C16 . . -178.7(6)
C4 Nd1 N7 C16 2_666 . -75.8(5)
O9 Nd1 N7 C20 . . 8.2(6)
O5 Nd1 N7 C20 . . -155.0(5)
O1W Nd1 N7 C20 . . -75.6(5)
N1 Nd1 N7 C20 2_666 . 79.0(5)
O3 Nd1 N7 C20 . . 65.6(5)
O10 Nd1 N7 C20 . . 130.0(4)
O2 Nd1 N7 C20 . . 132.4(5)
O6 Nd1 N7 C20 . . -108.7(5)
N8 Nd1 N7 C20 . . 2.5(4)
C4 Nd1 N7 C20 2_666 . 105.4(5)
O9 Nd1 N8 C27 . . 2.1(5)
O5 Nd1 N8 C27 . . -147.0(5)
O1W Nd1 N8 C27 . . -99.4(6)
N1 Nd1 N8 C27 2_666 . 86.9(6)
O3 Nd1 N8 C27 . . 75.9(6)
O10 Nd1 N8 C27 . . 40.9(6)
O2 Nd1 N8 C27 . . 126.6(5)
O6 Nd1 N8 C27 . . -51.4(6)
N7 Nd1 N8 C27 . . 177.7(6)
C4 Nd1 N8 C27 2_666 . 108.0(6)
O9 Nd1 N8 C24 . . -179.1(5)
O5 Nd1 N8 C24 . . 31.9(6)
O1W Nd1 N8 C24 . . 79.4(5)
N1 Nd1 N8 C24 2_666 . -94.3(6)
O3 Nd1 N8 C24 . . -105.3(5)
O10 Nd1 N8 C24 . . -140.3(4)
O2 Nd1 N8 C24 . . -54.6(5)
O6 Nd1 N8 C24 . . 127.4(4)
N7 Nd1 N8 C24 . . -3.4(4)
C4 Nd1 N8 C24 2_666 . -73.2(5)
Nd1 O5 C6 O4 . . 168.0(5)
Nd1 O5 C6 C7 . . -12.1(9)
O4 C6 C7 C10 . . -19.2(9)
O5 C6 C7 C10 . . 160.9(6)
O4 C6 C7 C8 . . 160.7(6)
O5 C6 C7 C8 . . -19.2(8)
Nd1 O6 C8 N4 . . -137.4(5)
Nd1 O6 C8 C7 . . 44.3(8)
C9 N4 C8 O6 . . 177.5(7)
C9 N4 C8 C7 . . -4.0(10)
C10 C7 C8 O6 . . 178.5(6)
C6 C7 C8 O6 . . -1.3(9)
C10 C7 C8 N4 . . 0.2(8)
C6 C7 C8 N4 . . -179.7(5)
C10 N3 C9 O7 . . 175.9(8)
C10 N3 C9 N4 . . -2.7(11)
C8 N4 C9 O7 . . -173.4(8)
C8 N4 C9 N3 . . 5.2(11)
C8 C7 C10 N3 . . 1.9(10)
C6 C7 C10 N3 . . -178.2(6)
C9 N3 C10 C7 . . -0.6(11)
Nd1 O9 C11 O8 . . -131.1(6)
Nd1 O9 C11 C12 . . 50.7(8)
O8 C11 C12 C15 . . -30.9(9)
O9 C11 C12 C15 . . 147.5(6)
O8 C11 C12 C13 . . 153.3(6)
O9 C11 C12 C13 . . -28.4(9)
Nd1 O10 C13 N6 . . -156.8(4)
Nd1 O10 C13 C12 . . 24.7(9)
C14 N6 C13 O10 . . 179.7(6)
C14 N6 C13 C12 . . -1.7(9)
C15 C12 C13 O10 . . 177.3(6)
C11 C12 C13 O10 . . -6.8(10)
C15 C12 C13 N6 . . -1.2(8)
C11 C12 C13 N6 . . 174.7(5)
C15 N5 C14 O11 . . 178.8(7)
C15 N5 C14 N6 . . -1.8(10)
C13 N6 C14 O11 . . -177.5(6)
C13 N6 C14 N5 . . 3.1(10)
C14 N5 C15 C12 . . -1.0(10)
C13 C12 C15 N5 . . 2.5(9)
C11 C12 C15 N5 . . -173.6(6)
C20 N7 C16 C17 . . -0.5(10)
Nd1 N7 C16 C17 . . -179.3(6)
N7 C16 C17 C18 . . 0.2(12)
C16 C17 C18 C19 . . 0.2(12)
C17 C18 C19 C20 . . -0.2(11)
C17 C18 C19 C21 . . 178.3(8)
C16 N7 C20 C19 . . 0.5(9)
Nd1 N7 C20 C19 . . 179.3(5)
C16 N7 C20 C24 . . 179.6(6)
Nd1 N7 C20 C24 . . -1.6(8)
C18 C19 C20 N7 . . -0.1(10)
C21 C19 C20 N7 . . -178.7(6)
C18 C19 C20 C24 . . -179.3(7)
C21 C19 C20 C24 . . 2.2(10)
C18 C19 C21 C22 . . -179.8(8)
C20 C19 C21 C22 . . -1.3(12)
C19 C21 C22 C23 . . -1.2(13)
C21 C22 C23 C25 . . -176.1(8)
C21 C22 C23 C24 . . 2.8(12)
C27 N8 C24 C23 . . 1.0(10)
Nd1 N8 C24 C23 . . -177.9(5)
C27 N8 C24 C20 . . -176.9(6)
Nd1 N8 C24 C20 . . 4.2(8)
C25 C23 C24 N8 . . -0.8(10)
C22 C23 C24 N8 . . -179.7(7)
C25 C23 C24 C20 . . 177.1(7)
C22 C23 C24 C20 . . -1.8(10)
N7 C20 C24 N8 . . -1.8(9)
C19 C20 C24 N8 . . 177.3(6)
N7 C20 C24 C23 . . -179.8(6)
C19 C20 C24 C23 . . -0.6(9)
C24 C23 C25 C26 . . -0.7(11)
C22 C23 C25 C26 . . 178.2(8)
C23 C25 C26 C27 . . 1.9(12)
C24 N8 C27 C26 . . 0.3(11)
Nd1 N8 C27 C26 . . 179.2(6)
C25 C26 C27 N8 . . -1.8(12)
O9 Nd1 O2 C1 . . 50.4(6)
O5 Nd1 O2 C1 . . -170.3(6)
O1W Nd1 O2 C1 . . -122.0(6)
N1 Nd1 O2 C1 2_666 . 16.0(8)
O3 Nd1 O2 C1 . . 15.5(6)
O10 Nd1 O2 C1 . . 98.0(6)
O6 Nd1 O2 C1 . . 143.8(6)
N7 Nd1 O2 C1 . . -80.5(6)
N8 Nd1 O2 C1 . . -34.2(6)
C4 Nd1 O2 C1 2_666 . 12.6(9)
O9 Nd1 O3 C3 . . -151.4(14)
O5 Nd1 O3 C3 . . -8.8(16)
O1W Nd1 O3 C3 . . 135.1(11)
N1 Nd1 O3 C3 2_666 . -2(2)
O10 Nd1 O3 C3 . . -76.2(13)
O2 Nd1 O3 C3 . . -0.5(12)
O6 Nd1 O3 C3 . . -116.0(12)
N7 Nd1 O3 C3 . . 69.4(13)
N8 Nd1 O3 C3 . . 128.4(14)
C4 Nd1 O3 C3 2_666 . 1.4(13)
Nd1 O2 C1 O1 . . 158.2(7)
Nd1 O2 C1 C2 . . -21.9(7)
O2 C1 C2 C3 . . 10.7(6)
O1 C1 C2 C3 . . -169.4(6)
O2 C1 C2 C5 . . -168.7(5)
O1 C1 C2 C5 . . 11.2(5)
Nd1 O3 C3 N2 . . 175.8(8)
Nd1 O3 C3 C2 . . -3.7(18)
C5 C2 C3 O3 . . 179.5(12)
C1 C2 C3 O3 . . 0.1(11)
C5 C2 C3 N2 . . 0.0
C1 C2 C3 N2 . . -179.4(6)
O3 C3 N2 C4 . . -179.6(11)
C2 C3 N2 C4 . . 0.0
C3 N2 C4 N1 . . 0.0
N2 C4 N1 C5 . . 0.0
N2 C4 N1 Nd1 . 2_666 -178.2(5)
C4 N1 C5 C2 . . 0.0
Nd1 N1 C5 C2 2_666 . 177.1(8)
C3 C2 C5 N1 . . 0.0
C1 C2 C5 N1 . . 179.4(6)
