#------------------------------------------------------------------------------
#$Date: 2008-04-03 11:11:48 +0100 (Thu, 03 Apr 2008) $
#$Revision: 326 $
#$URL: svn://www.crystallography.net/cod/cif/2/2214494.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_2214494
loop_
_publ_author_name
'H. Zhong'
'X.-M. Yang'
'Q.-Y. Luo'
'Y.-P. Xu'
_publ_section_title
;
(1,10-Phenanthroline-\k^2^<i>N</i>,<i>N</i>')tris(3-phenylpropanoato-
\k<i>O</i>)neodymium(III)
;
_journal_coeditor_code           AT2346
_journal_issue                   8
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m2209
_journal_page_last               m2210
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Nd (C9 H9 O2)3 (C12 H8 N2)]'
_chemical_formula_moiety         'C39 H35 N2 Nd O6'
_chemical_formula_sum            'C39 H35 N2 Nd O6'
_chemical_formula_weight         771.93
_chemical_name_systematic
;
(1,10-Phenanthroline-\k^2^<i>N</i>,<i>N</i>')tris(3-phenylpropanoato-
\kO)neodymium(III)
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_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                 106.903(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9971(13)
_cell_length_b                   8.7352(14)
_cell_length_c                   20.9978(12)
_cell_measurement_reflns_used    8997
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.521
_cell_measurement_theta_min      2.478
_cell_volume                     3509.4(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'APEX2 (Bruker, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25068
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.03
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.8862
_exptl_absorpt_correction_T_min  0.6317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1501P)^2^+0.285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1880
_reflns_number_gt                4739
_reflns_number_total             6782
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    at2346.cif
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_
_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
Nd Nd1 0.931203(18) 0.19073(4) 0.964289(16) 0.04101(18) Uani d . 1
O O1 0.8463(2) -0.0366(5) 0.9193(2) 0.0471(11) Uani d . 1
O O2 0.9471(3) -0.1386(7) 0.9774(2) 0.0533(12) Uani d . 1
O O3 0.9709(2) 0.0612(6) 0.8749(2) 0.0500(11) Uani d . 1
O O4 1.0666(3) -0.0829(6) 0.9216(2) 0.0542(12) Uani d . 1
O O5 0.9402(2) 0.4211(5) 1.0341(2) 0.0504(11) Uani d . 1
O O6 1.0077(3) 0.6123(6) 1.0912(2) 0.0600(14) Uani d . 1
N N1 0.7968(3) 0.2347(8) 0.9665(3) 0.0513(14) Uani d . 1
N N2 0.8347(3) 0.3068(6) 0.8547(3) 0.0500(15) Uani d . 1
C C1 0.7782(5) 0.1907(9) 1.0201(5) 0.068(2) Uani d . 1
H H1 0.8131 0.1682 1.0591 0.081 Uiso calc R 1
C C2 0.7094(5) 0.1773(12) 1.0197(6) 0.090(3) Uani d . 1
H H2 0.6979 0.1455 1.0574 0.108 Uiso calc R 1
C C3 0.6574(5) 0.2131(13) 0.9607(7) 0.094(4) Uani d . 1
H H3 0.6107 0.2056 0.9595 0.113 Uiso calc R 1
C C4 0.6742(5) 0.2587(14) 0.9054(5) 0.083(3) Uani d . 1
C C5 0.7466(4) 0.2672(9) 0.9098(4) 0.0562(19) Uani d . 1
C C6 0.6188(6) 0.2947(17) 0.8414(8) 0.127(6) Uani d . 1
H H6 0.5716 0.2846 0.8378 0.152 Uiso calc R 1
C C7 0.6419(6) 0.3455(15) 0.7860(6) 0.103(4) Uani d . 1
H H7 0.6091 0.3736 0.7464 0.124 Uiso calc R 1
C C8 0.7127(5) 0.3530(12) 0.7910(4) 0.075(3) Uani d . 1
C C9 0.7667(4) 0.3100(8) 0.8500(4) 0.055(2) Uani d . 1
C C10 0.7369(7) 0.4016(12) 0.7367(5) 0.093(3) Uani d . 1
H H10 0.7049 0.4326 0.6972 0.111 Uiso calc R 1
C C11 0.8055(6) 0.4031(12) 0.7421(4) 0.084(3) Uani d . 1
H H11 0.8215 0.4398 0.7075 0.101 Uiso calc R 1
C C12 0.8525(5) 0.3482(9) 0.8007(4) 0.066(2) Uani d . 1
H H12 0.8992 0.3401 0.8021 0.079 Uiso calc R 1
C C13 1.0280(4) 0.0023(8) 0.8771(3) 0.0452(15) Uani d . 1
C C14 1.0519(4) 0.0502(9) 0.8171(3) 0.0515(10) Uani d . 1
H H14A 1.0175 0.0179 0.7764 0.062 Uiso calc R 1
H H14B 1.0558 0.1608 0.8162 0.062 Uiso calc R 1
C C15 1.1170(4) -0.0168(9) 0.8210(3) 0.0515(10) Uani d . 1
H H15A 1.1502 0.0165 0.8622 0.062 Uiso calc R 1
H H15B 1.1121 -0.1269 0.8239 0.062 Uiso calc R 1
C C16 1.1456(4) 0.0136(9) 0.7692(3) 0.0515(10) Uani d . 1
C C17 1.2069(5) -0.0570(13) 0.7758(5) 0.086(3) Uani d . 1
H H17 1.2269 -0.1185 0.8125 0.103 Uiso calc R 1
C C18 1.2403(6) -0.0364(15) 0.7261(7) 0.099(3) Uani d . 1
H H18 1.2830 -0.0833 0.7300 0.119 Uiso calc R 1
C C19 1.2092(7) 0.0548(14) 0.6709(7) 0.115(5) Uani d . 1
H H19 1.2313 0.0670 0.6379 0.139 Uiso calc R 1
C C20 1.1489(8) 0.1242(16) 0.6647(6) 0.114(4) Uani d . 1
H H20 1.1287 0.1832 0.6271 0.137 Uiso calc R 1
C C21 1.1142(6) 0.1086(13) 0.7161(5) 0.089(3) Uani d . 1
H H21 1.0728 0.1600 0.7136 0.107 Uiso calc R 1
C C22 0.9694(4) 0.4984(8) 1.0862(3) 0.0468(16) Uani d . 1
C C23 0.9485(4) 0.4455(8) 1.1469(3) 0.0481(9) Uani d . 1
H H23B 0.8987 0.4610 1.1389 0.058 Uiso calc R 1
H H23A 0.9579 0.3368 1.1536 0.058 Uiso calc R 1
C C24 0.9859(4) 0.5271(8) 1.2062(3) 0.0481(9) Uani d . 1
H H24A 1.0354 0.5150 1.2116 0.058 Uiso calc R 1
H H24B 0.9752 0.6351 1.1984 0.058 Uiso calc R 1
C C25 0.9743(4) 0.4887(8) 1.2652(3) 0.0481(9) Uani d . 1
C C26 0.9278(5) 0.3793(13) 1.2715(4) 0.076(3) Uani d . 1
H H26 0.9024 0.3238 1.2346 0.091 Uiso calc R 1
C C27 0.9187(8) 0.3518(18) 1.3335(6) 0.119(5) Uani d . 1
H H27 0.8874 0.2767 1.3378 0.143 Uiso calc R 1
C C28 0.9560(6) 0.4354(16) 1.3898(5) 0.103(4) Uani d . 1
H H28 0.9476 0.4197 1.4306 0.124 Uiso calc R 1
C C29 1.0051(6) 0.5407(13) 1.3840(4) 0.094(3) Uani d . 1
H H29 1.0317 0.5926 1.4215 0.113 Uiso calc R 1
C C30 1.0153(5) 0.5704(11) 1.3217(4) 0.076(2) Uani d . 1
H H30 1.0481 0.6420 1.3175 0.091 Uiso calc R 1
C C31 0.8831(4) -0.1523(9) 0.9389(3) 0.0471(16) Uani d . 1
C C32 0.8573(4) -0.3127(8) 0.9194(4) 0.057(2) Uani d . 1
H H32A 0.8755 -0.3463 0.8836 0.069 Uiso calc R 1
H H32B 0.8766 -0.3798 0.9571 0.069 Uiso calc R 1
C C33 0.7864(7) -0.3302(12) 0.8992(7) 0.1029(15) Uani d D 1
H H33A 0.7670 -0.2563 0.8643 0.123 Uiso calc R 1
H H33B 0.7759 -0.4313 0.8798 0.123 Uiso calc R 1
C C34 0.7536(7) -0.3141(9) 0.9460(8) 0.1029(15) Uani d D 1
C C35 0.7827(7) -0.2751(13) 1.0104(7) 0.1029(15) Uani d D 1
H H35 0.8303 -0.2549 1.0265 0.123 Uiso calc R 1
C C36 0.7376(6) -0.2651(14) 1.0551(7) 0.1029(15) Uani d D 1
H H36 0.7549 -0.2397 1.0999 0.123 Uiso calc R 1
C C37 0.6714(7) -0.2947(12) 1.0267(7) 0.1029(15) Uani d D 1
H H37 0.6425 -0.2882 1.0541 0.123 Uiso calc R 1
C C38 0.6392(7) -0.3341(12) 0.9616(7) 0.1029(15) Uani d D 1
H H38 0.5918 -0.3573 0.9464 0.123 Uiso calc R 1
C C39 0.6804(7) -0.3368(12) 0.9214(7) 0.1029(15) Uani d D 1
H H39 0.6605 -0.3541 0.8761 0.123 Uiso calc R 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Nd1 0.0460(3) 0.0368(3) 0.0352(2) -0.00139(14) 0.00398(16) 0.00061(13)
O1 0.043(2) 0.039(3) 0.051(3) -0.002(2) 0.000(2) -0.003(2)
O2 0.052(3) 0.053(3) 0.046(3) -0.002(2) 0.001(2) 0.007(2)
O3 0.057(3) 0.050(3) 0.044(3) 0.003(2) 0.016(2) 0.002(2)
O4 0.062(3) 0.057(3) 0.045(3) 0.007(3) 0.018(2) 0.013(2)
O5 0.066(3) 0.039(3) 0.044(3) -0.002(2) 0.013(2) -0.006(2)
O6 0.083(4) 0.058(3) 0.040(3) -0.028(3) 0.019(2) -0.001(2)
N1 0.048(3) 0.049(4) 0.050(4) 0.005(3) 0.004(3) -0.006(3)
N2 0.060(4) 0.047(4) 0.034(3) 0.005(3) 0.001(3) 0.001(2)
C1 0.058(5) 0.085(7) 0.060(5) 0.011(4) 0.016(4) -0.004(4)
C2 0.055(5) 0.131(10) 0.087(7) -0.004(5) 0.026(5) -0.015(6)
C3 0.051(5) 0.117(10) 0.110(10) -0.009(5) 0.018(6) -0.014(7)
C4 0.054(5) 0.094(7) 0.083(7) 0.005(5) -0.005(5) -0.022(6)
C5 0.058(4) 0.034(4) 0.068(5) 0.008(3) 0.005(4) -0.007(3)
C6 0.049(6) 0.188(17) 0.127(12) 0.001(7) 0.000(7) -0.022(10)
C7 0.073(7) 0.140(10) 0.068(7) 0.042(6) -0.023(5) 0.005(7)
C8 0.077(6) 0.074(6) 0.051(5) 0.019(5) -0.017(4) -0.009(4)
C9 0.063(5) 0.041(4) 0.046(4) 0.002(3) -0.008(4) -0.007(3)
C10 0.122(9) 0.077(7) 0.053(6) 0.013(6) -0.017(5) -0.006(5)
C11 0.116(8) 0.085(7) 0.037(4) 0.001(6) 0.001(5) 0.012(4)
C12 0.083(6) 0.052(5) 0.054(5) -0.003(4) 0.007(4) 0.009(4)
C13 0.052(4) 0.040(4) 0.042(4) -0.008(3) 0.010(3) -0.001(3)
C14 0.055(2) 0.057(3) 0.046(2) 0.006(2) 0.0212(19) 0.0120(19)
C15 0.055(2) 0.057(3) 0.046(2) 0.006(2) 0.0212(19) 0.0120(19)
C16 0.055(2) 0.057(3) 0.046(2) 0.006(2) 0.0212(19) 0.0120(19)
C17 0.085(6) 0.111(8) 0.073(6) 0.006(6) 0.042(5) -0.003(6)
C18 0.086(7) 0.114(10) 0.111(9) -0.011(7) 0.051(7) -0.011(7)
C19 0.147(11) 0.089(8) 0.157(12) -0.016(8) 0.118(10) -0.005(8)
C20 0.163(12) 0.110(9) 0.098(9) 0.018(9) 0.083(9) 0.036(7)
C21 0.109(8) 0.089(7) 0.091(7) 0.001(6) 0.064(6) 0.018(6)
C22 0.057(4) 0.035(4) 0.046(4) 0.000(3) 0.013(3) 0.001(3)
C23 0.066(2) 0.046(2) 0.0334(19) -0.0147(19) 0.0161(17) -0.0033(16)
C24 0.066(2) 0.046(2) 0.0334(19) -0.0147(19) 0.0161(17) -0.0033(16)
C25 0.066(2) 0.046(2) 0.0334(19) -0.0147(19) 0.0161(17) -0.0033(16)
C26 0.075(6) 0.103(7) 0.051(5) -0.034(5) 0.019(4) -0.010(5)
C27 0.144(11) 0.157(11) 0.073(7) -0.058(10) 0.058(8) -0.003(8)
C28 0.124(9) 0.140(11) 0.056(6) -0.017(8) 0.041(6) 0.008(6)
C29 0.125(9) 0.107(8) 0.046(5) -0.012(7) 0.017(5) -0.004(5)
C30 0.084(6) 0.083(6) 0.056(5) -0.028(5) 0.014(4) -0.012(4)
C31 0.047(4) 0.056(4) 0.034(3) -0.001(3) 0.005(3) -0.002(3)
C32 0.053(4) 0.059(5) 0.053(5) 0.006(3) 0.004(4) -0.008(3)
C33 0.103(3) 0.083(3) 0.130(4) 0.001(3) 0.044(3) 0.018(3)
C34 0.103(3) 0.083(3) 0.130(4) 0.001(3) 0.044(3) 0.018(3)
C35 0.103(3) 0.083(3) 0.130(4) 0.001(3) 0.044(3) 0.018(3)
C36 0.103(3) 0.083(3) 0.130(4) 0.001(3) 0.044(3) 0.018(3)
C37 0.103(3) 0.083(3) 0.130(4) 0.001(3) 0.044(3) 0.018(3)
C38 0.103(3) 0.083(3) 0.130(4) 0.001(3) 0.044(3) 0.018(3)
C39 0.103(3) 0.083(3) 0.130(4) 0.001(3) 0.044(3) 0.018(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 . 2.606(4) yes
Nd1 O2 . 2.898(6) yes
Nd1 O2 3_757 2.429(5) yes
Nd1 O3 . 2.511(5) yes
Nd1 O4 3_757 2.563(4) yes
Nd1 O5 . 2.465(5) yes
Nd1 O6 3_767 2.576(5) yes
Nd1 N1 . 2.729(6) yes
Nd1 N2 . 2.731(6) yes
O1 C31 . 1.248(9) ?
O2 C31 . 1.305(8) ?
O2 Nd1 3_757 2.429(5) ?
O3 C13 . 1.241(8) ?
O4 C13 . 1.266(8) ?
O4 Nd1 3_757 2.563(4) ?
O5 C22 . 1.273(8) ?
O6 C22 . 1.241(8) ?
O6 Nd1 3_767 2.576(5) ?
N1 C1 . 1.339(11) ?
N1 C5 . 1.346(9) ?
N2 C12 . 1.333(10) ?
N2 C9 . 1.337(10) ?
C1 C2 . 1.378(12) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.401(16) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.359(16) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.426(12) ?
C4 C6 . 1.505(16) ?
C5 C9 . 1.473(12) ?
C6 C7 . 1.442(18) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.390(15) ?
C7 H7 . 0.9300 ?
C8 C10 . 1.426(15) ?
C8 C9 . 1.436(11) ?
C10 C11 . 1.344(14) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.398(12) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 C14 . 1.529(9) ?
C14 C15 . 1.408(9) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.393(9) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.344(11) ?
C16 C21 . 1.385(12) ?
C17 C18 . 1.403(14) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.395(17) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.320(16) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.450(13) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.525(9) ?
C23 C24 . 1.440(9) ?
C23 H23B . 0.9700 ?
C23 H23A . 0.9700 ?
C24 C25 . 1.366(9) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 C26 . 1.368(11) ?
C25 C30 . 1.422(10) ?
C26 C27 . 1.385(13) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.406(16) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.378(15) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.405(12) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 C32 . 1.508(10) ?
C32 C33 . 1.364(14) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C33 C34 . 1.337(17) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 C35 . 1.352(19) ?
C34 C39 . 1.418(18) ?
C35 C36 . 1.482(17) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.309(17) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.374(18) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.342(16) ?
C38 H38 . 0.9300 ?
C39 H39 . 0.9300 ?
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 O2 . . 47.14(14) yes
O1 Nd1 O3 . . 72.53(15) yes
O1 Nd1 O5 . . 139.94(16) yes
O2 Nd1 O3 . . 64.78(15) yes
O2 Nd1 O5 . . 140.06(14) yes
O3 Nd1 O5 . . 145.90(16) yes
O1 Nd1 N1 . . 64.66(17) yes
O2 Nd1 N1 . . 102.65(17) yes
O3 Nd1 N1 . . 127.13(17) yes
O5 Nd1 N1 . . 77.14(17) yes
O1 Nd1 N2 . . 75.58(16) yes
O2 Nd1 N2 . . 118.64(15) yes
O3 Nd1 N2 . . 80.61(17) yes
O5 Nd1 N2 . . 96.29(16) yes
N1 Nd1 N2 . . 60.29(19) yes
O2 Nd1 O5 3_757 . 87.93(18) ?
O2 Nd1 O3 3_757 . 78.68(16) ?
O2 Nd1 O4 3_757 3_757 73.59(16) ?
O5 Nd1 O4 . 3_757 76.45(16) ?
O3 Nd1 O4 . 3_757 127.61(16) ?
O2 Nd1 O6 3_757 3_767 79.37(18) ?
O5 Nd1 O6 . 3_767 76.17(16) ?
O3 Nd1 O6 . 3_767 70.63(16) ?
O4 Nd1 O6 3_757 3_767 141.85(16) ?
O2 Nd1 O1 3_757 . 119.47(18) ?
O4 Nd1 O1 3_757 . 83.77(16) ?
O6 Nd1 O1 3_767 . 133.62(15) ?
O2 Nd1 N1 3_757 . 149.95(17) ?
O4 Nd1 N1 3_757 . 77.58(17) ?
O6 Nd1 N1 3_767 . 120.85(19) ?
O2 Nd1 N2 3_757 . 148.54(18) ?
O4 Nd1 N2 3_757 . 137.72(18) ?
O6 Nd1 N2 3_767 . 71.52(18) ?
O2 Nd1 O2 3_757 . 72.54(19) ?
O4 Nd1 O2 3_757 . 64.85(15) ?
O6 Nd1 O2 3_767 . 130.74(16) ?
C31 O1 Nd1 . . 103.7(4) ?
C31 O2 Nd1 . 3_757 162.4(5) ?
C31 O2 Nd1 . . 88.4(4) ?
Nd1 O2 Nd1 3_757 . 107.46(19) ?
C13 O3 Nd1 . . 130.3(4) ?
C13 O4 Nd1 . 3_757 138.3(4) ?
C22 O5 Nd1 . . 151.6(5) ?
C22 O6 Nd1 . 3_767 149.2(4) ?
C1 N1 C5 . . 119.1(7) ?
C1 N1 Nd1 . . 119.3(5) ?
C5 N1 Nd1 . . 120.0(5) ?
C12 N2 C9 . . 116.7(7) ?
C12 N2 Nd1 . . 121.4(5) ?
C9 N2 Nd1 . . 121.7(5) ?
N1 C1 C2 . . 122.6(9) ?
N1 C1 H1 . . 118.7 ?
C2 C1 H1 . . 118.7 ?
C1 C2 C3 . . 118.0(10) ?
C1 C2 H2 . . 121.0 ?
C3 C2 H2 . . 121.0 ?
C4 C3 C2 . . 121.1(9) ?
C4 C3 H3 . . 119.5 ?
C2 C3 H3 . . 119.5 ?
C3 C4 C5 . . 117.3(9) ?
C3 C4 C6 . . 121.6(10) ?
C5 C4 C6 . . 121.1(11) ?
N1 C5 C4 . . 121.9(8) ?
N1 C5 C9 . . 119.3(7) ?
C4 C5 C9 . . 118.8(8) ?
C7 C6 C4 . . 117.4(10) ?
C7 C6 H6 . . 121.3 ?
C4 C6 H6 . . 121.3 ?
C8 C7 C6 . . 120.8(9) ?
C8 C7 H7 . . 119.6 ?
C6 C7 H7 . . 119.6 ?
C7 C8 C10 . . 121.9(9) ?
C7 C8 C9 . . 123.1(10) ?
C10 C8 C9 . . 115.0(9) ?
N2 C9 C8 . . 124.2(8) ?
N2 C9 C5 . . 117.1(6) ?
C8 C9 C5 . . 118.6(8) ?
C11 C10 C8 . . 120.8(9) ?
C11 C10 H10 . . 119.6 ?
C8 C10 H10 . . 119.6 ?
C10 C11 C12 . . 118.5(9) ?
C10 C11 H11 . . 120.7 ?
C12 C11 H11 . . 120.7 ?
N2 C12 C11 . . 124.5(9) ?
N2 C12 H12 . . 117.8 ?
C11 C12 H12 . . 117.8 ?
O3 C13 O4 . . 128.9(6) ?
O3 C13 C14 . . 111.1(6) ?
O4 C13 C14 . . 120.0(6) ?
C15 C14 C13 . . 110.1(6) ?
C15 C14 H14A . . 109.6 ?
C13 C14 H14A . . 109.6 ?
C15 C14 H14B . . 109.6 ?
C13 C14 H14B . . 109.6 ?
H14A C14 H14B . . 108.2 ?
C16 C15 C14 . . 117.3(6) ?
C16 C15 H15A . . 108.0 ?
C14 C15 H15A . . 108.0 ?
C16 C15 H15B . . 108.0 ?
C14 C15 H15B . . 108.0 ?
H15A C15 H15B . . 107.2 ?
C17 C16 C21 . . 122.9(8) ?
C17 C16 C15 . . 113.7(7) ?
C21 C16 C15 . . 123.4(7) ?
C16 C17 C18 . . 118.8(10) ?
C16 C17 H17 . . 120.6 ?
C18 C17 H17 . . 120.6 ?
C19 C18 C17 . . 119.8(11) ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C20 C19 C18 . . 121.3(10) ?
C20 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C19 C20 C21 . . 120.2(12) ?
C19 C20 H20 . . 119.9 ?
C21 C20 H20 . . 119.9 ?
C16 C21 C20 . . 117.0(10) ?
C16 C21 H21 . . 121.5 ?
C20 C21 H21 . . 121.5 ?
O6 C22 O5 . . 127.9(6) ?
O6 C22 C23 . . 119.0(6) ?
O5 C22 C23 . . 112.9(6) ?
C24 C23 C22 . . 111.9(6) ?
C24 C23 H23B . . 109.2 ?
C22 C23 H23B . . 109.2 ?
C24 C23 H23A . . 109.2 ?
C22 C23 H23A . . 109.2 ?
H23B C23 H23A . . 107.9 ?
C25 C24 C23 . . 118.7(6) ?
C25 C24 H24A . . 107.6 ?
C23 C24 H24A . . 107.6 ?
C25 C24 H24B . . 107.6 ?
C23 C24 H24B . . 107.6 ?
H24A C24 H24B . . 107.1 ?
C24 C25 C26 . . 124.0(6) ?
C24 C25 C30 . . 115.2(7) ?
C26 C25 C30 . . 120.8(7) ?
C25 C26 C27 . . 119.4(9) ?
C25 C26 H26 . . 120.3 ?
C27 C26 H26 . . 120.3 ?
C26 C27 C28 . . 121.2(10) ?
C26 C27 H27 . . 119.4 ?
C28 C27 H27 . . 119.4 ?
C29 C28 C27 . . 119.3(9) ?
C29 C28 H28 . . 120.4 ?
C27 C28 H28 . . 120.4 ?
C28 C29 C30 . . 120.4(9) ?
C28 C29 H29 . . 119.8 ?
C30 C29 H29 . . 119.8 ?
C29 C30 C25 . . 118.7(8) ?
C29 C30 H30 . . 120.6 ?
C25 C30 H30 . . 120.6 ?
O1 C31 O2 . . 120.5(7) ?
O1 C31 C32 . . 122.7(6) ?
O2 C31 C32 . . 116.8(7) ?
C33 C32 C31 . . 115.5(7) ?
C33 C32 H32A . . 108.4 ?
C31 C32 H32A . . 108.4 ?
C33 C32 H32B . . 108.4 ?
C31 C32 H32B . . 108.4 ?
H32A C32 H32B . . 107.5 ?
C34 C33 C32 . . 116.6(13) ?
C34 C33 H33A . . 108.1 ?
C32 C33 H33A . . 108.1 ?
C34 C33 H33B . . 108.1 ?
C32 C33 H33B . . 108.1 ?
H33A C33 H33B . . 107.3 ?
C33 C34 C35 . . 127.0(14) ?
C33 C34 C39 . . 113.1(15) ?
C35 C34 C39 . . 119.9(13) ?
C34 C35 C36 . . 119.0(13) ?
C34 C35 H35 . . 120.5 ?
C36 C35 H35 . . 120.5 ?
C37 C36 C35 . . 114.8(14) ?
C37 C36 H36 . . 122.6 ?
C35 C36 H36 . . 122.6 ?
C36 C37 C38 . . 128.5(14) ?
C36 C37 H37 . . 115.7 ?
C38 C37 H37 . . 115.7 ?
C39 C38 C37 . . 115.7(13) ?
C39 C38 H38 . . 122.2 ?
C37 C38 H38 . . 122.2 ?
C38 C39 C34 . . 121.8(15) ?
C38 C39 H39 . . 119.1 ?
C34 C39 H39 . . 119.1 ?
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
C1 H1 O4 3_757 0.93 2.44 3.132(10) 132 yes
C12 H12 O6 3_767 0.93 2.50 3.066(10) 119 yes
C32 H32B O5 1_545 0.97 2.46 3.411(9) 165 yes
C10 H10 O1 2_656 0.93 2.38 3.259(10) 158 yes