#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/76/2227640.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_2227640
loop_
_publ_author_name
'Zheng, Junjia'
'Jin, Hongxiao'
'Ge, Hongliang'
_publ_section_title
;
 Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-κ²O,O')bis(1,10-phenanthroline-κ²N,N')neodymium(III)
;
_journal_coeditor_code           HY2364
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1469
_journal_page_last               m1470
_journal_paper_doi               10.1107/S1600536810042583
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Nd (C7 H5 O4)2 (N O3) (C12 H8 N2)2]'
_chemical_formula_moiety         'C38 H26 N5 Nd1 O11'
_chemical_formula_sum            'C38 H26 N5 Nd O11'
_chemical_formula_weight         872.89
_chemical_name_systematic
;
Bis(2,6-dihydroxybenzoato-κ²O¹,O^1'^)(nitrato-
κ²O,O')bis(1,10-phenanthroline-
κ²N,N')neodymium(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 127.790(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2359(2)
_cell_length_b                   26.7878(5)
_cell_length_c                   14.3710(4)
_cell_measurement_reflns_used    11150
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.93
_cell_volume                     3418.24(16)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 15.9149
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S Ultra CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18058
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.592
_exptl_absorpt_correction_T_max  0.7961
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2006)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0228
_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)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0492
_reflns_number_gt                4859
_reflns_number_total             6139
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2364.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H26 N5 Nd1 O11'
_cod_database_code               2227640
_cod_database_fobs_code          2227640
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.068277(15) 0.638621(5) 0.280312(12) 0.03184(5) Uani d . 1 . .
O O1 0.1545(2) 0.66194(7) 0.48337(15) 0.0445(5) Uani d . 1 . .
O O2 0.1118(2) 0.58179(7) 0.44526(15) 0.0458(5) Uani d . 1 . .
O O3 0.2418(2) 0.69710(7) 0.68349(17) 0.0597(5) Uani d . 1 . .
H H31 0.2182 0.6979 0.6170 0.090 Uiso d R 1 . .
O O4 0.1664(3) 0.52057(7) 0.60604(19) 0.0828(8) Uani d . 1 . .
H H27 0.1539 0.5288 0.5456 0.124 Uiso d R 1 . .
O O5 0.3377(2) 0.60803(7) 0.40378(17) 0.0521(5) Uani d . 1 . .
O O6 0.3064(2) 0.68871(7) 0.36811(16) 0.0441(4) Uani d . 1 . .
O O7 0.5201(2) 0.74239(7) 0.39922(17) 0.0535(5) Uani d . 1 . .
H H34 0.4352 0.7365 0.3781 0.080 Uiso d R 1 . .
O O8 0.5823(3) 0.56507(8) 0.4709(2) 0.0737(6) Uani d . 1 . .
H H38 0.4963 0.5674 0.4499 0.111 Uiso d R 1 . .
O O9 0.0412(2) 0.69978(7) 0.12734(16) 0.0471(5) Uani d . 1 . .
O O10 0.1513(2) 0.62994(7) 0.15044(18) 0.0525(5) Uani d . 1 . .
O O11 0.1319(3) 0.68609(10) 0.03319(19) 0.0831(8) Uani d . 1 . .
N N1 -0.1692(2) 0.61789(8) 0.05894(18) 0.0349(5) Uani d . 1 . .
N N2 0.0231(2) 0.54467(7) 0.20773(19) 0.0375(5) Uani d . 1 . .
N N3 -0.1856(2) 0.63390(8) 0.25221(18) 0.0381(5) Uani d . 1 . .
N N4 -0.0620(2) 0.72232(8) 0.26242(18) 0.0360(5) Uani d . 1 . .
N N5 0.1082(3) 0.67266(10) 0.1013(2) 0.0478(6) Uani d . 1 . .
C C1 0.1163(3) 0.50855(10) 0.2787(3) 0.0454(7) Uani d . 1 . .
H H1 0.1914 0.5162 0.3575 0.055 Uiso calc R 1 . .
C C2 0.1072(4) 0.45960(10) 0.2408(3) 0.0546(8) Uani d . 1 . .
H H2 0.1749 0.4355 0.2938 0.066 Uiso calc R 1 . .
C C3 0.0000(4) 0.44770(11) 0.1275(3) 0.0511(8) Uani d . 1 . .
H H3 -0.0064 0.4153 0.1014 0.061 Uiso calc R 1 . .
C C4 -0.1016(3) 0.48396(10) 0.0488(3) 0.0414(7) Uani d . 1 . .
C C5 -0.0854(3) 0.53267(9) 0.0931(2) 0.0351(6) Uani d . 1 . .
C C6 -0.1877(3) 0.57118(9) 0.0147(2) 0.0337(6) Uani d . 1 . .
C C7 -0.3023(3) 0.55995(10) -0.1047(2) 0.0404(7) Uani d . 1 . .
C C8 -0.3149(4) 0.51012(12) -0.1458(3) 0.0520(8) Uani d . 1 . .
H H8 -0.3905 0.5025 -0.2245 0.062 Uiso calc R 1 . .
C C9 -0.2196(4) 0.47427(11) -0.0729(3) 0.0501(8) Uani d . 1 . .
H H9 -0.2304 0.4422 -0.1021 0.060 Uiso calc R 1 . .
C C10 -0.3989(3) 0.59882(12) -0.1773(2) 0.0499(8) Uani d . 1 . .
H H10 -0.4748 0.5930 -0.2569 0.060 Uiso calc R 1 . .
C C11 -0.3823(3) 0.64493(11) -0.1319(2) 0.0467(7) Uani d . 1 . .
H H11 -0.4476 0.6707 -0.1790 0.056 Uiso calc R 1 . .
C C12 -0.2661(3) 0.65268(10) -0.0140(2) 0.0420(7) Uani d . 1 . .
H H12 -0.2551 0.6845 0.0163 0.050 Uiso calc R 1 . .
C C13 -0.2459(3) 0.59062(11) 0.2495(2) 0.0474(7) Uani d . 1 . .
H H13 -0.1872 0.5619 0.2738 0.057 Uiso calc R 1 . .
C C14 -0.3934(4) 0.58626(13) 0.2119(3) 0.0570(8) Uani d . 1 . .
H H14 -0.4315 0.5553 0.2111 0.068 Uiso calc R 1 . .
C C15 -0.4805(4) 0.62816(13) 0.1762(3) 0.0583(9) Uani d . 1 . .
H H15 -0.5794 0.6257 0.1496 0.070 Uiso calc R 1 . .
C C16 -0.4216(3) 0.67480(11) 0.1796(2) 0.0428(7) Uani d . 1 . .
C C17 -0.2723(3) 0.67573(10) 0.2186(2) 0.0358(6) Uani d . 1 . .
C C18 -0.2042(3) 0.72281(9) 0.2286(2) 0.0341(6) Uani d . 1 . .
C C19 -0.2843(3) 0.76743(10) 0.2050(2) 0.0424(7) Uani d . 1 . .
C C20 -0.4380(3) 0.76430(12) 0.1606(2) 0.0531(8) Uani d . 1 . .
H H20 -0.4938 0.7935 0.1398 0.064 Uiso calc R 1 . .
C C21 -0.5034(3) 0.72081(13) 0.1482(2) 0.0568(8) Uani d . 1 . .
H H21 -0.6037 0.7202 0.1188 0.068 Uiso calc R 1 . .
C C22 -0.2088(4) 0.81226(11) 0.2244(2) 0.0485(7) Uani d . 1 . .
H H22 -0.2571 0.8425 0.2122 0.058 Uiso calc R 1 . .
C C23 -0.0669(4) 0.81185(10) 0.2605(2) 0.0495(7) Uani d . 1 . .
H H23 -0.0157 0.8416 0.2749 0.059 Uiso calc R 1 . .
C C24 0.0033(3) 0.76606(10) 0.2764(2) 0.0436(7) Uani d . 1 . .
H H24 0.0999 0.7662 0.2977 0.052 Uiso calc R 1 . .
C C25 0.1535(3) 0.61801(11) 0.5154(2) 0.0372(6) Uani d . 1 . .
C C26 0.2018(3) 0.60945(10) 0.6361(2) 0.0355(6) Uani d . 1 . .
C C27 0.2063(4) 0.56095(11) 0.6757(3) 0.0512(8) Uani d . 1 . .
C C28 0.2554(4) 0.55331(13) 0.7898(3) 0.0643(9) Uani d . 1 . .
H H28 0.2603 0.5212 0.8164 0.077 Uiso calc R 1 . .
C C29 0.2962(4) 0.59309(13) 0.8626(3) 0.0605(9) Uani d . 1 . .
H H29 0.3278 0.5876 0.9386 0.073 Uiso calc R 1 . .
C C30 0.2920(3) 0.64062(12) 0.8275(3) 0.0543(8) Uani d . 1 . .
H H30 0.3213 0.6671 0.8794 0.065 Uiso calc R 1 . .
C C31 0.2439(3) 0.64953(10) 0.7139(2) 0.0406(7) Uani d . 1 . .
C C32 0.3881(3) 0.65023(11) 0.4013(2) 0.0411(7) Uani d . 1 . .
C C33 0.5412(3) 0.65354(10) 0.4341(2) 0.0386(6) Uani d . 1 . .
C C34 0.5980(3) 0.69969(11) 0.4303(2) 0.0418(7) Uani d . 1 . .
C C35 0.7421(3) 0.70261(13) 0.4607(2) 0.0510(8) Uani d . 1 . .
H H35 0.7805 0.7330 0.4588 0.061 Uiso calc R 1 . .
C C36 0.8260(3) 0.65970(14) 0.4937(2) 0.0580(9) Uani d . 1 . .
H H36 0.9222 0.6618 0.5145 0.070 Uiso calc R 1 . .
C C37 0.7746(3) 0.61407(14) 0.4972(3) 0.0584(8) Uani d . 1 . .
H H37 0.8344 0.5858 0.5195 0.070 Uiso calc R 1 . .
C C38 0.6316(3) 0.61079(12) 0.4670(2) 0.0515(7) Uani d . 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Nd1 O5 . . 79.78(6) ?
O1 Nd1 O6 . . 75.70(6) ?
O5 Nd1 O6 . . 51.50(6) ?
O1 Nd1 O10 . . 144.32(6) ?
O5 Nd1 O10 . . 70.60(6) ?
O6 Nd1 O10 . . 70.45(6) ?
O1 Nd1 O2 . . 50.70(6) ?
O5 Nd1 O2 . . 72.24(6) ?
O6 Nd1 O2 . . 107.76(6) ?
O10 Nd1 O2 . . 131.55(6) ?
O1 Nd1 N4 . . 72.27(6) ?
O5 Nd1 N4 . . 135.00(7) ?
O6 Nd1 N4 . . 87.22(6) ?
O10 Nd1 N4 . . 116.16(6) ?
O2 Nd1 N4 . . 112.01(6) ?
O1 Nd1 O9 . . 125.66(6) ?
O5 Nd1 O9 . . 105.44(6) ?
O6 Nd1 O9 . . 68.20(6) ?
O10 Nd1 O9 . . 49.28(6) ?
O2 Nd1 O9 . . 175.69(6) yes
N4 Nd1 O9 . . 66.89(6) ?
O1 Nd1 N3 . . 78.54(6) ?
O5 Nd1 N3 . . 144.28(6) ?
O6 Nd1 N3 . . 144.89(6) ?
O10 Nd1 N3 . . 136.93(7) ?
O2 Nd1 N3 . . 72.06(6) ?
N4 Nd1 N3 . . 62.24(6) ?
O9 Nd1 N3 . . 110.26(6) ?
O1 Nd1 N2 . . 122.32(6) ?
O5 Nd1 N2 . . 80.03(7) ?
O6 Nd1 N2 . . 126.03(6) ?
O10 Nd1 N2 . . 72.20(6) ?
O2 Nd1 N2 . . 71.72(6) ?
N4 Nd1 N2 . . 144.90(7) ?
O9 Nd1 N2 . . 111.70(6) ?
N3 Nd1 N2 . . 88.03(6) ?
O1 Nd1 N1 . . 145.39(6) ?
O5 Nd1 N1 . . 131.30(6) ?
O6 Nd1 N1 . . 133.02(6) ?
O10 Nd1 N1 . . 69.93(6) ?
O2 Nd1 N1 . . 117.17(6) ?
N4 Nd1 N1 . . 88.32(6) ?
O9 Nd1 N1 . . 67.12(6) ?
N3 Nd1 N1 . . 67.01(6) ?
N2 Nd1 N1 . . 61.55(7) ?
O1 Nd1 C32 . . 79.81(6) ?
O5 Nd1 C32 . . 26.09(6) ?
O6 Nd1 C32 . . 25.84(6) ?
O10 Nd1 C32 . . 64.82(7) ?
O2 Nd1 C32 . . 92.54(7) ?
N4 Nd1 C32 . . 112.52(7) ?
O9 Nd1 C32 . . 84.22(7) ?
N3 Nd1 C32 . . 158.25(7) ?
N2 Nd1 C32 . . 101.91(7) ?
N1 Nd1 C32 . . 134.73(6) ?
O1 Nd1 C25 . . 25.31(7) ?
O5 Nd1 C25 . . 74.12(6) ?
O6 Nd1 C25 . . 91.50(6) ?
O10 Nd1 C25 . . 144.35(7) ?
O2 Nd1 C25 . . 25.39(6) ?
N4 Nd1 C25 . . 92.44(7) ?
O9 Nd1 C25 . . 150.88(7) ?
N3 Nd1 C25 . . 74.13(6) ?
N2 Nd1 C25 . . 97.04(7) ?
N1 Nd1 C25 . . 135.42(6) ?
C32 Nd1 C25 . . 85.39(7) ?
C25 O1 Nd1 . . 96.19(15) ?
C25 O2 Nd1 . . 92.78(15) ?
C31 O3 H31 . . 109.5 ?
C27 O4 H27 . . 109.5 ?
C32 O5 Nd1 . . 93.14(16) ?
C32 O6 Nd1 . . 93.28(15) ?
C34 O7 H34 . . 109.5 ?
C38 O8 H38 . . 109.5 ?
N5 O9 Nd1 . . 96.10(15) ?
N5 O10 Nd1 . . 97.96(13) ?
C12 N1 C6 . . 117.5(2) ?
C12 N1 Nd1 . . 122.17(17) ?
C6 N1 Nd1 . . 120.16(16) ?
C1 N2 C5 . . 117.3(2) ?
C1 N2 Nd1 . . 121.25(17) ?
C5 N2 Nd1 . . 121.03(16) ?
C13 N3 C17 . . 117.7(2) ?
C13 N3 Nd1 . . 122.11(18) ?
C17 N3 Nd1 . . 119.16(15) ?
C24 N4 C18 . . 117.7(2) ?
C24 N4 Nd1 . . 121.24(17) ?
C18 N4 Nd1 . . 120.79(16) ?
O11 N5 O9 . . 122.4(3) ?
O11 N5 O10 . . 121.1(3) ?
O9 N5 O10 . . 116.6(2) ?
N2 C1 C2 . . 123.3(3) ?
N2 C1 H1 . . 118.3 ?
C2 C1 H1 . . 118.3 ?
C3 C2 C1 . . 119.5(3) ?
C3 C2 H2 . . 120.3 ?
C1 C2 H2 . . 120.3 ?
C2 C3 C4 . . 119.9(3) ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C3 C4 C5 . . 117.5(3) ?
C3 C4 C9 . . 123.4(3) ?
C5 C4 C9 . . 119.1(3) ?
N2 C5 C4 . . 122.5(3) ?
N2 C5 C6 . . 118.2(2) ?
C4 C5 C6 . . 119.2(2) ?
N1 C6 C7 . . 121.9(2) ?
N1 C6 C5 . . 118.3(2) ?
C7 C6 C5 . . 119.8(2) ?
C10 C7 C6 . . 117.5(2) ?
C10 C7 C8 . . 123.4(3) ?
C6 C7 C8 . . 119.1(3) ?
C9 C8 C7 . . 121.1(3) ?
C9 C8 H8 . . 119.4 ?
C7 C8 H8 . . 119.4 ?
C8 C9 C4 . . 121.6(3) ?
C8 C9 H9 . . 119.2 ?
C4 C9 H9 . . 119.2 ?
C11 C10 C7 . . 120.2(3) ?
C11 C10 H10 . . 119.9 ?
C7 C10 H10 . . 119.9 ?
C10 C11 C12 . . 118.4(3) ?
C10 C11 H11 . . 120.8 ?
C12 C11 H11 . . 120.8 ?
N1 C12 C11 . . 124.4(3) ?
N1 C12 H12 . . 117.8 ?
C11 C12 H12 . . 117.8 ?
N3 C13 C14 . . 123.1(3) ?
N3 C13 H13 . . 118.5 ?
C14 C13 H13 . . 118.5 ?
C15 C14 C13 . . 119.0(3) ?
C15 C14 H14 . . 120.5 ?
C13 C14 H14 . . 120.5 ?
C14 C15 C16 . . 120.3(3) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C15 C16 C17 . . 116.9(3) ?
C15 C16 C21 . . 123.8(3) ?
C17 C16 C21 . . 119.2(3) ?
N3 C17 C16 . . 123.0(2) ?
N3 C17 C18 . . 117.7(2) ?
C16 C17 C18 . . 119.2(2) ?
N4 C18 C19 . . 122.2(2) ?
N4 C18 C17 . . 117.7(2) ?
C19 C18 C17 . . 120.0(2) ?
C22 C19 C18 . . 117.5(3) ?
C22 C19 C20 . . 124.0(3) ?
C18 C19 C20 . . 118.4(3) ?
C21 C20 C19 . . 121.9(3) ?
C21 C20 H20 . . 119.1 ?
C19 C20 H20 . . 119.1 ?
C20 C21 C16 . . 121.0(3) ?
C20 C21 H21 . . 119.5 ?
C16 C21 H21 . . 119.5 ?
C23 C22 C19 . . 120.2(3) ?
C23 C22 H22 . . 119.9 ?
C19 C22 H22 . . 119.9 ?
C22 C23 C24 . . 119.2(3) ?
C22 C23 H23 . . 120.4 ?
C24 C23 H23 . . 120.4 ?
N4 C24 C23 . . 123.0(3) ?
N4 C24 H24 . . 118.5 ?
C23 C24 H24 . . 118.5 ?
O2 C25 O1 . . 120.3(2) ?
O2 C25 C26 . . 120.3(2) ?
O1 C25 C26 . . 119.4(2) ?
O2 C25 Nd1 . . 61.82(13) ?
O1 C25 Nd1 . . 58.49(13) ?
C26 C25 Nd1 . . 177.36(19) ?
C27 C26 C31 . . 118.2(2) ?
C27 C26 C25 . . 120.8(2) ?
C31 C26 C25 . . 121.0(2) ?
O4 C27 C28 . . 118.0(3) ?
O4 C27 C26 . . 121.8(2) ?
C28 C27 C26 . . 120.2(3) ?
C29 C28 C27 . . 119.7(3) ?
C29 C28 H28 . . 120.1 ?
C27 C28 H28 . . 120.1 ?
C30 C29 C28 . . 122.0(3) ?
C30 C29 H29 . . 119.0 ?
C28 C29 H29 . . 119.0 ?
C29 C30 C31 . . 119.8(3) ?
C29 C30 H30 . . 120.1 ?
C31 C30 H30 . . 120.1 ?
O3 C31 C30 . . 117.5(3) ?
O3 C31 C26 . . 122.3(2) ?
C30 C31 C26 . . 120.1(3) ?
O6 C32 O5 . . 120.1(2) ?
O6 C32 C33 . . 120.3(2) ?
O5 C32 C33 . . 119.6(2) ?
O6 C32 Nd1 . . 60.87(13) ?
O5 C32 Nd1 . . 60.78(14) ?
C33 C32 Nd1 . . 165.83(17) ?
C38 C33 C34 . . 118.4(2) ?
C38 C33 C32 . . 121.1(3) ?
C34 C33 C32 . . 120.4(2) ?
O7 C34 C35 . . 116.9(3) ?
O7 C34 C33 . . 122.9(2) ?
C35 C34 C33 . . 120.2(3) ?
C36 C35 C34 . . 118.7(3) ?
C36 C35 H35 . . 120.7 ?
C34 C35 H35 . . 120.7 ?
C37 C36 C35 . . 123.0(3) ?
C37 C36 H36 . . 118.5 ?
C35 C36 H36 . . 118.5 ?
C36 C37 C38 . . 118.7(3) ?
C36 C37 H37 . . 120.7 ?
C38 C37 H37 . . 120.7 ?
O8 C38 C37 . . 117.9(3) ?
O8 C38 C33 . . 121.3(3) ?
C37 C38 C33 . . 120.9(3) ?
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 O1 . 2.5256(17) y
Nd1 O2 . 2.5991(16) y
Nd1 O5 . 2.5297(18) y
Nd1 O6 . 2.5325(17) y
Nd1 O9 . 2.6060(17) y
Nd1 O10 . 2.5573(17) y
Nd1 N1 . 2.673(2) y
Nd1 N2 . 2.651(2) y
Nd1 N3 . 2.628(2) y
Nd1 N4 . 2.603(2) y
O1 C25 . 1.266(3) ?
O2 C25 . 1.264(3) ?
O3 C31 . 1.343(3) ?
O3 H31 . 0.8200 ?
O4 C27 . 1.350(3) ?
O4 H27 . 0.8200 ?
O5 C32 . 1.275(3) ?
O6 C32 . 1.264(3) ?
O7 C34 . 1.340(3) ?
O7 H34 . 0.8200 ?
O8 C38 . 1.359(3) ?
O8 H38 . 0.8200 ?
O9 N5 . 1.257(3) ?
O10 N5 . 1.274(3) ?
O11 N5 . 1.215(3) ?
N1 C12 . 1.324(3) ?
N1 C6 . 1.360(3) ?
N2 C1 . 1.328(3) ?
N2 C5 . 1.357(3) ?
N3 C13 . 1.332(3) ?
N3 C17 . 1.364(3) ?
N4 C24 . 1.331(3) ?
N4 C18 . 1.356(3) ?
C1 C2 . 1.399(4) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.342(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.394(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.414(3) ?
C4 C9 . 1.429(4) ?
C5 C6 . 1.438(3) ?
C6 C7 . 1.409(4) ?
C7 C10 . 1.401(4) ?
C7 C8 . 1.431(4) ?
C8 C9 . 1.339(4) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C11 . 1.355(4) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.382(4) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.397(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.366(4) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.401(4) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.406(3) ?
C16 C21 . 1.435(4) ?
C17 C18 . 1.436(3) ?
C18 C19 . 1.406(3) ?
C19 C22 . 1.396(4) ?
C19 C20 . 1.431(4) ?
C20 C21 . 1.330(4) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.341(4) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.399(4) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.484(3) ?
C26 C27 . 1.407(4) ?
C26 C31 . 1.407(3) ?
C27 C28 . 1.388(4) ?
C28 C29 . 1.361(4) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.359(4) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.390(4) ?
C30 H30 . 0.9300 ?
C32 C33 . 1.481(4) ?
C33 C38 . 1.406(4) ?
C33 C34 . 1.408(4) ?
C34 C35 . 1.396(4) ?
C35 C36 . 1.374(4) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.366(4) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.387(4) ?
C37 H37 . 0.9300 ?
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
O3 H31 O1 . 0.82 1.86 2.581(2) 147 y
O4 H27 O2 . 0.82 1.87 2.582(3) 145 y
O7 H34 O6 . 0.82 1.87 2.592(2) 146 y
O8 H38 O5 . 0.82 1.83 2.562(3) 148 y
