#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:50:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179396 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/93/4329376.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_4329376
loop_
_publ_author_name
'Manolis J. Manos'
'Eleni J. Kyprianidou'
'Giannis S. Papaefstathiou'
'Anastasios J. Tasiopoulos'
_publ_section_title
;
 Insertion of Functional Groups into a Nd3+ Metal-Organic Framework via
 Single-Crystal-to-Single-Crystal Coordinating Solvent Exchange
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6308
_journal_page_last               6314
_journal_paper_doi               10.1021/ic3005085
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C42 H26 N4 Nd2 O14, 3(C5 H5 N)'
_chemical_formula_sum            'C57 H41 N7 Nd2 O14'
_chemical_formula_weight         1336.45
_chemical_name_systematic
;
 ?
;
_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                95.751(9)
_cell_angle_beta                 113.163(9)
_cell_angle_gamma                90.493(9)
_cell_formula_units_Z            2
_cell_length_a                   13.6824(13)
_cell_length_b                   15.0012(18)
_cell_length_c                   15.6490(14)
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.6906
_cell_measurement_theta_min      2.8813
_cell_volume                     2934.2(6)
_computing_cell_refinement       'CrysAlis RED'
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
;
 DIAMOND (Brandenburg, 2006)
 MERCURY (Bruno et al. 2002)
;
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22538
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     729
_refine_ls_number_reflns         10315
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0500
_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)+(0.0529P)²+7.1889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                7477
_reflns_number_total             10315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3005085_si_002_14.cif
_cod_data_source_block           UCY-2-py
_cod_original_cell_volume        2934.2(5)
_cod_database_code               4329376
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
Nd1 Nd 0.49301(3) 0.47973(2) 0.86604(2) 0.01422(11) Uani 1 1 d .
Nd2 Nd 0.11033(3) 1.03149(2) 1.13106(2) 0.01255(11) Uani 1 1 d .
O1 O 0.4436(4) 0.5560(3) 0.7220(3) 0.0251(12) Uani 1 1 d .
O2 O 0.3063(4) 0.4935(3) 0.7390(3) 0.0254(12) Uani 1 1 d .
O3 O 0.6428(4) 0.5937(4) 0.9308(3) 0.0275(12) Uani 1 1 d .
O4 O 0.6110(4) 0.5613(4) 1.0525(4) 0.0324(14) Uani 1 1 d .
O5 O 1.0228(4) 0.8859(3) 1.1077(3) 0.0208(11) Uani 1 1 d .
O6 O 0.8827(4) 0.8575(3) 0.9708(3) 0.0195(11) Uani 1 1 d .
O7 O 0.4221(4) 0.6144(3) 0.9054(3) 0.0240(12) Uani 1 1 d .
O8 O 0.6068(5) 0.3718(4) 0.9634(3) 0.0435(17) Uani 1 1 d .
O9 O 0.0283(4) 1.0137(3) 1.2506(3) 0.0220(11) Uani 1 1 d .
O10 O 0.1965(4) 0.9816(3) 1.2892(3) 0.0260(12) Uani 1 1 d .
O11 O 0.2132(4) 0.9134(3) 1.0831(3) 0.0201(11) Uani 1 1 d .
O12 O 0.0751(3) 0.9475(3) 0.9611(3) 0.0158(10) Uani 1 1 d .
O13 O 0.4403(7) 0.3318(4) 0.7733(4) 0.076(3) Uani 1 1 d .
O14 O 0.1309(4) 1.1773(4) 1.2254(4) 0.0349(14) Uani 1 1 d .
N1 N -0.0323(5) 0.6678(4) 0.3197(4) 0.0207(13) Uani 1 1 d .
N2 N 0.2035(5) 0.8272(4) 1.6995(4) 0.0203(13) Uani 1 1 d .
N3 N 0.6412(8) 0.4440(8) 0.7978(5) 0.083(4) Uani 1 1 d DU
N4 N 0.3165(5) 1.0884(4) 1.1877(4) 0.0224(14) Uani 1 1 d .
N5 N 0.3806(5) 0.1748(5) 0.8260(5) 0.0341(17) Uani 1 1 d .
N6 N 0.0219(6) 1.3278(5) 1.1708(7) 0.052(2) Uani 1 1 d .
N7 N 0.1795(9) 0.2135(8) 0.4104(7) 0.098(4) Uani 1 1 d D
C1 C 0.3428(6) 0.5410(5) 0.6962(5) 0.0198(16) Uani 1 1 d .
C2 C 0.2690(6) 0.5831(5) 0.6136(5) 0.0196(16) Uani 1 1 d .
C3 C 0.1597(6) 0.5709(5) 0.5829(5) 0.0283(18) Uani 1 1 d .
H3 H 0.1310 0.5390 0.6162 0.034 Uiso 1 1 calc R
C4 C 0.0928(6) 0.6058(5) 0.5032(5) 0.0280(18) Uani 1 1 d .
H4 H 0.0196 0.5963 0.4833 0.034 Uiso 1 1 calc R
C5 C 0.1325(5) 0.6545(5) 0.4522(5) 0.0224(16) Uani 1 1 d .
C6 C 0.2421(6) 0.6694(6) 0.4846(6) 0.049(3) Uani 1 1 d .
H6 H 0.2707 0.7034 0.4526 0.058 Uiso 1 1 calc R
C7 C 0.3088(7) 0.6341(6) 0.5641(6) 0.040(2) Uani 1 1 d .
H7 H 0.3820 0.6447 0.5850 0.048 Uiso 1 1 calc R
C8 C 0.0653(6) 0.6877(5) 0.3634(6) 0.0289(19) Uani 1 1 d .
C9 C -0.0883(6) 0.6932(5) 0.2275(5) 0.0214(16) Uani 1 1 d .
C10 C -0.1842(5) 0.6471(5) 0.1753(5) 0.0191(16) Uani 1 1 d .
H10 H -0.2132 0.6076 0.2024 0.023 Uiso 1 1 calc R
C11 C 0.7621(5) 0.6603(5) 1.0806(5) 0.0215(16) Uani 1 1 d .
C12 C 0.8023(5) 0.7223(5) 1.0413(5) 0.0199(16) Uani 1 1 d .
H12 H 0.7668 0.7302 0.9785 0.024 Uiso 1 1 calc R
C13 C 0.8960(5) 0.7730(4) 1.0959(5) 0.0166(15) Uani 1 1 d .
C14 C -0.0492(5) 0.7579(4) 0.1885(5) 0.0157(15) Uani 1 1 d .
H14 H 0.0138 0.7910 0.2249 0.019 Uiso 1 1 calc R
C15 C 0.6659(5) 0.6030(5) 1.0180(5) 0.0255(18) Uani 1 1 d .
C16 C 0.9374(5) 0.8443(5) 1.0557(5) 0.0180(16) Uani 1 1 d .
C17 C 0.1108(6) 0.9821(5) 1.3033(5) 0.0190(16) Uani 1 1 d .
C18 C 0.1116(6) 0.9427(5) 1.3882(5) 0.0222(16) Uani 1 1 d .
C19 C 0.2066(6) 0.9263(6) 1.4600(6) 0.038(2) Uani 1 1 d .
H19 H 0.2704 0.9367 1.4537 0.045 Uiso 1 1 calc R
C20 C 0.2086(6) 0.8949(6) 1.5407(6) 0.040(2) Uani 1 1 d .
H20 H 0.2733 0.8849 1.5882 0.048 Uiso 1 1 calc R
C21 C 0.1139(6) 0.8783(5) 1.5507(5) 0.0231(17) Uani 1 1 d .
C22 C 0.0186(6) 0.8927(5) 1.4786(5) 0.0276(18) Uani 1 1 d .
H22 H -0.0455 0.8803 1.4838 0.033 Uiso 1 1 calc R
C23 C 0.0182(6) 0.9255(5) 1.3987(5) 0.0254(17) Uani 1 1 d .
H23 H -0.0463 0.9360 1.3513 0.030 Uiso 1 1 calc R
C24 C 0.1178(6) 0.8489(5) 1.6388(5) 0.0232(17) Uani 1 1 d .
C25 C 0.2134(5) 0.8065(5) 0.7892(5) 0.0176(15) Uani 1 1 d .
C26 C 0.2825(5) 0.7411(5) 0.8280(5) 0.0194(16) Uani 1 1 d .
H26 H 0.3139 0.7088 0.7926 0.023 Uiso 1 1 calc R
C27 C 0.3058(5) 0.7229(4) 0.9190(5) 0.0180(15) Uani 1 1 d .
C28 C 0.2615(5) 0.7742(5) 0.9727(5) 0.0202(16) Uani 1 1 d .
H28 H 0.2776 0.7638 1.0343 0.024 Uiso 1 1 calc R
C29 C 0.1932(5) 0.8412(4) 0.9344(5) 0.0144(14) Uani 1 1 d .
C30 C 0.1664(5) 0.8549(4) 0.8412(5) 0.0160(15) Uani 1 1 d .
H30 H 0.1168 0.8966 0.8141 0.019 Uiso 1 1 calc R
C31 C 0.3790(6) 0.6495(5) 0.9573(5) 0.0270(18) Uani 1 1 d .
C32 C 0.1574(5) 0.9029(4) 0.9966(5) 0.0155(15) Uani 1 1 d .
C33 C 0.7032(12) 0.3804(14) 0.8123(8) 0.150(9) Uani 1 1 d DU
H33 H 0.6846 0.3359 0.8413 0.180 Uiso 1 1 calc R
C34 C 0.7911(13) 0.362(2) 0.7949(14) 0.183(12) Uani 1 1 d DU
H34 H 0.8258 0.3087 0.8010 0.220 Uiso 1 1 calc R
C35 C 0.8200(15) 0.4429(17) 0.7648(13) 0.153(10) Uani 1 1 d DU
H35 H 0.8844 0.4418 0.7578 0.183 Uiso 1 1 calc R
C36 C 0.7686(13) 0.5195(13) 0.7453(11) 0.141(8) Uani 1 1 d DU
H36 H 0.7894 0.5681 0.7227 0.169 Uiso 1 1 calc R
C37 C 0.6774(9) 0.5118(10) 0.7658(8) 0.118(7) Uani 1 1 d DU
H37 H 0.6357 0.5615 0.7557 0.141 Uiso 1 1 calc R
C38 C 0.3942(6) 1.0309(5) 1.2141(5) 0.0298(19) Uani 1 1 d .
H38 H 0.3769 0.9712 1.2159 0.036 Uiso 1 1 calc R
C39 C 0.5008(6) 1.0583(6) 1.2392(6) 0.035(2) Uani 1 1 d .
H39 H 0.5537 1.0171 1.2561 0.042 Uiso 1 1 calc R
C40 C 0.5262(6) 1.1474(6) 1.2386(6) 0.037(2) Uani 1 1 d .
H40 H 0.5967 1.1675 1.2565 0.045 Uiso 1 1 calc R
C41 C 0.4472(6) 1.2048(6) 1.2114(6) 0.035(2) Uani 1 1 d .
H41 H 0.4629 1.2648 1.2092 0.042 Uiso 1 1 calc R
C42 C 0.3441(6) 1.1750(5) 1.1872(5) 0.0246(17) Uani 1 1 d .
H42 H 0.2909 1.2158 1.1696 0.029 Uiso 1 1 calc R
C43 C 0.4545(7) 0.1591(8) 0.9085(7) 0.058(3) Uani 1 1 d .
H43 H 0.5223 0.1860 0.9274 0.069 Uiso 1 1 calc R
C44 C 0.4355(10) 0.1052(8) 0.9673(7) 0.063(3) Uani 1 1 d .
H44 H 0.4892 0.0964 1.0244 0.076 Uiso 1 1 calc R
C45 C 0.3385(10) 0.0657(6) 0.9408(8) 0.055(3) Uani 1 1 d .
H45 H 0.3244 0.0292 0.9797 0.066 Uiso 1 1 calc R
C46 C 0.2596(7) 0.0789(5) 0.8559(7) 0.042(2) Uani 1 1 d .
H46 H 0.1916 0.0519 0.8357 0.050 Uiso 1 1 calc R
C47 C 0.2861(6) 0.1334(5) 0.8032(6) 0.033(2) Uani 1 1 d .
H47 H 0.2331 0.1425 0.7458 0.040 Uiso 1 1 calc R
C48 C 0.0248(8) 1.3440(7) 1.0902(8) 0.059(3) Uani 1 1 d .
H48 H 0.0729 1.3141 1.0707 0.071 Uiso 1 1 calc R
C49 C -0.0406(9) 1.4036(8) 1.0329(9) 0.069(3) Uani 1 1 d .
H49 H -0.0373 1.4124 0.9761 0.082 Uiso 1 1 calc R
C50 C -0.1088(10) 1.4481(8) 1.0626(12) 0.092(5) Uani 1 1 d .
H50 H -0.1525 1.4891 1.0266 0.110 Uiso 1 1 calc R
C51 C -0.1138(9) 1.4328(7) 1.1462(11) 0.081(4) Uani 1 1 d .
H51 H -0.1600 1.4637 1.1675 0.097 Uiso 1 1 calc R
C52 C -0.0482(8) 1.3701(6) 1.1983(9) 0.064(3) Uani 1 1 d .
H52 H -0.0533 1.3575 1.2534 0.076 Uiso 1 1 calc R
C53 C 0.2458(11) 0.1653(9) 0.4768(9) 0.107(5) Uani 1 1 d DU
H53 H 0.2810 0.1166 0.4634 0.129 Uiso 1 1 calc R
C54 C 0.2563(14) 0.1984(13) 0.5725(14) 0.166(8) Uani 1 1 d DU
H54 H 0.2859 0.1594 0.6175 0.200 Uiso 1 1 calc R
C55 C 0.2284(10) 0.2782(11) 0.6032(11) 0.118(6) Uani 1 1 d DU
H55 H 0.2382 0.2970 0.6646 0.142 Uiso 1 1 calc R
C56 C 0.1843(12) 0.3255(12) 0.5299(12) 0.140(7) Uani 1 1 d DU
H56 H 0.1664 0.3830 0.5445 0.168 Uiso 1 1 calc R
C57 C 0.1620(14) 0.3020(13) 0.4377(12) 0.148(7) Uani 1 1 d DU
H57 H 0.1360 0.3431 0.3943 0.177 Uiso 1 1 calc R
H8 H 0.111(6) 0.732(6) 0.343(6) 0.04(2) Uiso 1 1 d .
H24 H 0.060(7) 0.839(6) 1.653(6) 0.05(3) Uiso 1 1 d .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Nd1 O7 73.99(19) 2_667 .
O4 Nd1 O8 79.26(19) 2_667 .
O7 Nd1 O8 131.72(17) . .
O4 Nd1 O13 87.5(3) 2_667 .
O7 Nd1 O13 142.3(2) . .
O8 Nd1 O13 73.6(2) . .
O4 Nd1 O3 123.87(18) 2_667 .
O7 Nd1 O3 73.71(18) . .
O8 Nd1 O3 89.7(2) . .
O13 Nd1 O3 141.5(3) . .
O4 Nd1 O1 130.42(16) 2_667 .
O7 Nd1 O1 77.39(16) . .
O8 Nd1 O1 146.93(17) . .
O13 Nd1 O1 91.37(19) . .
O3 Nd1 O1 84.12(16) . .
O4 Nd1 O2 80.74(16) 2_667 .
O7 Nd1 O2 71.23(17) . .
O8 Nd1 O2 142.1(2) . .
O13 Nd1 O2 73.6(2) . .
O3 Nd1 O2 128.10(16) . .
O1 Nd1 O2 51.80(16) . .
O4 Nd1 N3 150.9(3) 2_667 .
O7 Nd1 N3 133.7(3) . .
O8 Nd1 N3 74.3(2) . .
O13 Nd1 N3 73.6(3) . .
O3 Nd1 N3 68.5(3) . .
O1 Nd1 N3 73.2(2) . .
O2 Nd1 N3 113.6(2) . .
O4 Nd1 O4 76.81(17) 2_667 .
O7 Nd1 O4 66.20(16) . .
O8 Nd1 O4 69.00(17) . .
O13 Nd1 O4 141.48(17) . .
O3 Nd1 O4 48.34(15) . .
O1 Nd1 O4 125.55(16) . .
O2 Nd1 O4 135.81(16) . .
N3 Nd1 O4 104.2(2) . .
O4 Nd1 C1 104.98(19) 2_667 .
O7 Nd1 C1 71.14(18) . .
O8 Nd1 C1 156.00(19) . .
O13 Nd1 C1 82.9(2) . .
O3 Nd1 C1 106.25(18) . .
O1 Nd1 C1 26.32(18) . .
O2 Nd1 C1 25.55(17) . .
N3 Nd1 C1 94.7(2) . .
O4 Nd1 C1 134.96(17) . .
O4 Nd1 C15 101.0(2) 2_667 .
O7 Nd1 C15 68.81(18) . .
O8 Nd1 C15 78.1(2) . .
O13 Nd1 C15 148.3(2) . .
O3 Nd1 C15 23.69(19) . .
O1 Nd1 C15 105.17(18) . .
O2 Nd1 C15 137.63(18) . .
N3 Nd1 C15 85.3(3) . .
O4 Nd1 C15 24.67(18) . .
C1 Nd1 C15 123.01(19) . .
O4 Nd1 Nd1 42.66(13) 2_667 2_667
O7 Nd1 Nd1 63.91(11) . 2_667
O8 Nd1 Nd1 69.09(12) . 2_667
O13 Nd1 Nd1 121.29(17) . 2_667
O3 Nd1 Nd1 81.88(12) . 2_667
O1 Nd1 Nd1 141.13(12) . 2_667
O2 Nd1 Nd1 113.97(12) . 2_667
N3 Nd1 Nd1 132.42(17) . 2_667
O4 Nd1 Nd1 34.15(10) . 2_667
C1 Nd1 Nd1 129.86(14) . 2_667
C15 Nd1 Nd1 58.53(15) . 2_667
O5 Nd2 O12 75.20(15) 1_455 2_577
O5 Nd2 O6 135.23(15) 1_455 2_677
O12 Nd2 O6 76.59(15) 2_577 2_677
O5 Nd2 O14 139.27(18) 1_455 .
O12 Nd2 O14 91.96(17) 2_577 .
O6 Nd2 O14 75.21(17) 2_677 .
O5 Nd2 O10 78.60(16) 1_455 .
O12 Nd2 O10 130.07(16) 2_577 .
O6 Nd2 O10 145.16(16) 2_677 .
O14 Nd2 O10 81.19(18) . .
O5 Nd2 O11 69.77(16) 1_455 .
O12 Nd2 O11 122.65(15) 2_577 .
O6 Nd2 O11 98.29(16) 2_677 .
O14 Nd2 O11 142.81(17) . .
O10 Nd2 O11 85.26(16) . .
O5 Nd2 O9 67.75(16) 1_455 .
O12 Nd2 O9 78.87(15) 2_577 .
O6 Nd2 O9 137.83(16) 2_677 .
O14 Nd2 O9 71.92(17) . .
O10 Nd2 O9 51.87(16) . .
O11 Nd2 O9 123.84(15) . .
O5 Nd2 O12 68.86(15) 1_455 .
O12 Nd2 O12 75.62(15) 2_577 .
O6 Nd2 O12 70.91(15) 2_677 .
O14 Nd2 O12 145.75(16) . .
O10 Nd2 O12 131.13(15) . .
O11 Nd2 O12 50.07(13) . .
O9 Nd2 O12 133.84(15) . .
O5 Nd2 N4 133.24(17) 1_455 .
O12 Nd2 N4 148.54(16) 2_577 .
O6 Nd2 N4 72.73(16) 2_677 .
O14 Nd2 N4 73.80(18) . .
O10 Nd2 N4 76.32(17) . .
O11 Nd2 N4 69.38(17) . .
O9 Nd2 N4 120.71(16) . .
O12 Nd2 N4 100.32(16) . .
O5 Nd2 C17 69.17(18) 1_455 .
O12 Nd2 C17 103.80(18) 2_577 .
O6 Nd2 C17 152.26(18) 2_677 .
O14 Nd2 C17 77.06(19) . .
O10 Nd2 C17 26.41(18) . .
O11 Nd2 C17 104.20(18) . .
O9 Nd2 C17 25.63(17) . .
O12 Nd2 C17 136.58(17) . .
N4 Nd2 C17 100.16(19) . .
O5 Nd2 C32 67.18(17) 1_455 .
O12 Nd2 C32 99.60(17) 2_577 .
O6 Nd2 C32 84.30(17) 2_677 .
O14 Nd2 C32 153.46(19) . .
O10 Nd2 C32 108.24(17) . .
O11 Nd2 C32 24.70(15) . .
O9 Nd2 C32 133.64(17) . .
O12 Nd2 C32 25.36(15) . .
N4 Nd2 C32 84.22(18) . .
C17 Nd2 C32 122.29(19) . .
O5 Nd2 Nd2 66.85(11) 1_455 2_577
O12 Nd2 Nd2 40.14(11) 2_577 2_577
O6 Nd2 Nd2 69.10(11) 2_677 2_577
O14 Nd2 Nd2 124.79(13) . 2_577
O10 Nd2 Nd2 145.44(12) . 2_577
O11 Nd2 Nd2 84.03(10) . 2_577
O9 Nd2 Nd2 110.20(11) . 2_577
O12 Nd2 Nd2 35.48(9) . 2_577
N4 Nd2 Nd2 129.08(12) . 2_577
C17 Nd2 Nd2 128.78(14) . 2_577
C32 Nd2 Nd2 59.90(13) . 2_577
C1 O1 Nd1 94.7(4) . .
C1 O2 Nd1 91.6(4) . .
C15 O3 Nd1 104.6(4) . .
C15 O4 Nd1 165.6(6) . 2_667
C15 O4 Nd1 86.1(4) . .
Nd1 O4 Nd1 103.19(17) 2_667 .
C16 O5 Nd2 139.4(4) . 1_655
C16 O6 Nd2 135.2(4) . 2_677
C31 O7 Nd1 143.5(5) . .
C31 O8 Nd1 132.7(5) 2_667 .
C17 O9 Nd2 90.8(4) . .
C17 O10 Nd2 93.7(4) . .
C32 O11 Nd2 98.8(4) . .
C32 O12 Nd2 155.9(4) . 2_577
C32 O12 Nd2 90.1(4) . .
Nd2 O12 Nd2 104.38(15) 2_577 .
C8 N1 C9 120.7(6) . .
C24 N2 C25 123.0(6) . 1_556
C33 N3 C37 111.2(13) . .
C33 N3 Nd1 128.5(10) . .
C37 N3 Nd1 117.5(7) . .
C38 N4 C42 117.9(6) . .
C38 N4 Nd2 120.8(5) . .
C42 N4 Nd2 121.2(4) . .
C47 N5 C43 114.9(8) . .
C48 N6 C52 118.2(9) . .
C53 N7 C57 118.4(12) . .
O2 C1 O1 121.6(6) . .
O2 C1 C2 120.1(6) . .
O1 C1 C2 118.3(6) . .
O2 C1 Nd1 62.9(4) . .
O1 C1 Nd1 59.0(3) . .
C2 C1 Nd1 173.6(5) . .
C3 C2 C7 118.0(7) . .
C3 C2 C1 121.4(7) . .
C7 C2 C1 120.6(7) . .
C4 C3 C2 120.6(7) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 121.4(7) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C4 C5 C6 118.1(7) . .
C4 C5 C8 123.6(7) . .
C6 C5 C8 118.2(7) . .
C7 C6 C5 120.3(8) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 121.5(8) . .
C6 C7 H7 119.2 . .
C2 C7 H7 119.2 . .
N1 C8 C5 124.6(7) . .
N1 C8 H8 125(4) . .
C5 C8 H8 110(4) . .
C10 C9 C14 120.0(6) . .
C10 C9 N1 115.9(6) . .
C14 C9 N1 124.1(6) . .
C9 C10 C11 119.3(7) . 1_454
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 1_454 .
C12 C11 C10 120.5(6) . 1_656
C12 C11 C15 118.1(6) . .
C10 C11 C15 121.2(6) 1_656 .
C11 C12 C13 120.0(6) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 119.4(6) 1_656 .
C14 C13 C16 119.9(6) 1_656 .
C12 C13 C16 120.7(6) . .
C13 C14 C9 120.5(6) 1_454 .
C13 C14 H14 119.8 1_454 .
C9 C14 H14 119.8 . .
O3 C15 O4 120.9(7) . .
O3 C15 C11 118.8(7) . .
O4 C15 C11 120.3(7) . .
O3 C15 Nd1 51.7(4) . .
O4 C15 Nd1 69.3(4) . .
C11 C15 Nd1 169.0(6) . .
O5 C16 O6 124.9(6) . .
O5 C16 C13 117.4(6) . .
O6 C16 C13 117.7(6) . .
O9 C17 O10 122.9(6) . .
O9 C17 C18 119.4(6) . .
O10 C17 C18 117.8(6) . .
O9 C17 Nd2 63.6(4) . .
O10 C17 Nd2 59.9(3) . .
C18 C17 Nd2 171.9(5) . .
C23 C18 C19 118.1(7) . .
C23 C18 C17 120.8(6) . .
C19 C18 C17 121.0(7) . .
C20 C19 C18 121.5(7) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C19 C20 C21 119.9(7) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 119.1(7) . .
C22 C21 C24 121.8(7) . .
C20 C21 C24 119.1(7) . .
C21 C22 C23 120.3(7) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C18 C23 C22 121.2(7) . .
C18 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
N2 C24 C21 121.0(7) . .
N2 C24 H24 113(5) . .
C21 C24 H24 125(5) . .
C30 C25 C26 119.9(6) . .
C30 C25 N2 122.8(6) . 1_554
C26 C25 N2 116.9(6) . 1_554
C25 C26 C27 121.0(6) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C28 118.9(6) . .
C26 C27 C31 119.1(6) . .
C28 C27 C31 121.9(6) . .
C29 C28 C27 120.1(6) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 119.9(6) . .
C28 C29 C32 119.1(6) . .
C30 C29 C32 120.9(6) . .
C25 C30 C29 119.9(6) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
O8 C31 O7 125.3(7) 2_667 .
O8 C31 C27 119.1(7) 2_667 .
O7 C31 C27 115.7(6) . .
O11 C32 O12 121.1(6) . .
O11 C32 C29 118.9(6) . .
O12 C32 C29 119.9(6) . .
O11 C32 Nd2 56.5(3) . .
O12 C32 Nd2 64.6(3) . .
C29 C32 Nd2 174.0(5) . .
N3 C33 C34 134(2) . .
N3 C33 H33 112.9 . .
C34 C33 H33 112.9 . .
C33 C34 C35 106(2) . .
C33 C34 H34 126.9 . .
C35 C34 H34 126.9 . .
C36 C35 C34 131(2) . .
C36 C35 H35 114.7 . .
C34 C35 H35 114.7 . .
C35 C36 C37 107.0(16) . .
C35 C36 H36 126.5 . .
C37 C36 H36 126.5 . .
N3 C37 C36 130.3(15) . .
N3 C37 H37 114.9 . .
C36 C37 H37 114.9 . .
N4 C38 C39 121.6(8) . .
N4 C38 H38 119.2 . .
C39 C38 H38 119.2 . .
C40 C39 C38 118.9(8) . .
C40 C39 H39 120.5 . .
C38 C39 H39 120.5 . .
C41 C40 C39 119.0(8) . .
C41 C40 H40 120.5 . .
C39 C40 H40 120.5 . .
C40 C41 C42 120.1(8) . .
C40 C41 H41 120.0 . .
C42 C41 H41 120.0 . .
N4 C42 C41 122.5(7) . .
N4 C42 H42 118.8 . .
C41 C42 H42 118.8 . .
N5 C43 C44 123.4(9) . .
N5 C43 H43 118.3 . .
C44 C43 H43 118.3 . .
C45 C44 C43 118.9(10) . .
C45 C44 H44 120.5 . .
C43 C44 H44 120.5 . .
C44 C45 C46 120.1(10) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 116.6(9) . .
C47 C46 H46 121.7 . .
C45 C46 H46 121.7 . .
N5 C47 C46 126.1(8) . .
N5 C47 H47 116.9 . .
C46 C47 H47 116.9 . .
N6 C48 C49 123.5(10) . .
N6 C48 H48 118.3 . .
C49 C48 H48 118.3 . .
C50 C49 C48 117.9(12) . .
C50 C49 H49 121.1 . .
C48 C49 H49 121.1 . .
C49 C50 C51 120.1(12) . .
C49 C50 H50 119.9 . .
C51 C50 H50 119.9 . .
C50 C51 C52 118.7(11) . .
C50 C51 H51 120.7 . .
C52 C51 H51 120.7 . .
N6 C52 C51 121.6(11) . .
N6 C52 H52 119.2 . .
C51 C52 H52 119.2 . .
N7 C53 C54 113.1(14) . .
N7 C53 H53 123.4 . .
C54 C53 H53 123.4 . .
C55 C54 C53 128.5(18) . .
C55 C54 H54 115.7 . .
C53 C54 H54 115.7 . .
C54 C55 C56 108.6(17) . .
C54 C55 H55 125.7 . .
C56 C55 H55 125.7 . .
C57 C56 C55 129.9(18) . .
C57 C56 H56 115.1 . .
C55 C56 H56 115.1 . .
C56 C57 N7 117.6(16) . .
C56 C57 H57 121.2 . .
N7 C57 H57 121.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O4 2.366(5) 2_667
Nd1 O7 2.379(5) .
Nd1 O8 2.457(5) .
Nd1 O13 2.460(6) .
Nd1 O3 2.471(5) .
Nd1 O1 2.485(5) .
Nd1 O2 2.573(5) .
Nd1 N3 2.673(9) .
Nd1 O4 2.857(5) .
Nd1 C1 2.890(7) .
Nd1 C15 3.047(8) .
Nd1 Nd1 4.1038(8) 2_667
Nd2 O5 2.407(5) 1_455
Nd2 O12 2.416(4) 2_577
Nd2 O6 2.444(4) 2_677
Nd2 O14 2.462(5) .
Nd2 O10 2.483(5) .
Nd2 O11 2.508(5) .
Nd2 O9 2.565(5) .
Nd2 O12 2.684(4) .
Nd2 N4 2.705(6) .
Nd2 C17 2.864(7) .
Nd2 C32 2.972(7) .
Nd2 Nd2 4.0331(9) 2_577
O1 C1 1.286(8) .
O2 C1 1.247(9) .
O3 C15 1.265(9) .
O4 C15 1.275(9) .
O4 Nd1 2.366(5) 2_667
O5 C16 1.246(8) .
O5 Nd2 2.407(5) 1_655
O6 C16 1.279(8) .
O6 Nd2 2.444(4) 2_677
O7 C31 1.257(9) .
O8 C31 1.254(9) 2_667
O9 C17 1.239(8) .
O10 C17 1.276(8) .
O11 C32 1.257(8) .
O12 C32 1.273(7) .
O12 Nd2 2.416(4) 2_577
N1 C8 1.254(9) .
N1 C9 1.435(8) .
N2 C24 1.255(9) .
N2 C25 1.424(8) 1_556
N3 C33 1.260(15) .
N3 C37 1.349(5) .
N4 C38 1.337(9) .
N4 C42 1.351(9) .
N5 C47 1.328(10) .
N5 C43 1.336(12) .
N6 C48 1.324(13) .
N6 C52 1.337(12) .
N7 C53 1.357(5) .
N7 C57 1.407(19) .
C1 C2 1.497(9) .
C2 C3 1.384(10) .
C2 C7 1.386(11) .
C3 C4 1.381(10) .
C3 H3 0.9300 .
C4 C5 1.384(11) .
C4 H4 0.9300 .
C5 C6 1.389(10) .
C5 C8 1.471(10) .
C6 C7 1.383(11) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8 1.06(9) .
C9 C10 1.377(10) .
C9 C14 1.404(10) .
C10 C11 1.407(9) 1_454
C10 H10 0.9300 .
C11 C12 1.386(10) .
C11 C10 1.407(9) 1_656
C11 C15 1.493(10) .
C12 C13 1.393(9) .
C12 H12 0.9300 .
C13 C14 1.389(9) 1_656
C13 C16 1.505(10) .
C14 C13 1.389(9) 1_454
C14 H14 0.9300 .
C17 C18 1.504(10) .
C18 C23 1.376(10) .
C18 C19 1.387(10) .
C19 C20 1.382(11) .
C19 H19 0.9300 .
C20 C21 1.388(11) .
C20 H20 0.9300 .
C21 C22 1.385(10) .
C21 C24 1.470(10) .
C22 C23 1.388(10) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24 0.92(9) .
C25 C30 1.380(9) .
C25 C26 1.381(9) .
C25 N2 1.424(8) 1_554
C26 C27 1.389(9) .
C26 H26 0.9300 .
C27 C28 1.395(9) .
C27 C31 1.502(9) .
C28 C29 1.392(9) .
C28 H28 0.9300 .
C29 C30 1.394(9) .
C29 C32 1.500(9) .
C30 H30 0.9300 .
C31 O8 1.254(9) 2_667
C33 C34 1.358(5) .
C33 H33 0.9300 .
C34 C35 1.45(3) .
C34 H34 0.9300 .
C35 C36 1.351(5) .
C35 H35 0.9300 .
C36 C37 1.411(18) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.399(11) .
C38 H38 0.9300 .
C39 C40 1.380(12) .
C39 H39 0.9300 .
C40 C41 1.349(11) .
C40 H40 0.9300 .
C41 C42 1.367(10) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.379(15) .
C43 H43 0.9300 .
C44 C45 1.337(15) .
C44 H44 0.9300 .
C45 C46 1.378(13) .
C45 H45 0.9300 .
C46 C47 1.358(12) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 C49 1.395(14) .
C48 H48 0.9300 .
C49 C50 1.350(16) .
C49 H49 0.9300 .
C50 C51 1.378(18) .
C50 H50 0.9300 .
C51 C52 1.395(15) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 C54 1.48(2) .
C53 H53 0.9300 .
C54 C55 1.360(5) .
C54 H54 0.9300 .
C55 C56 1.34(2) .
C55 H55 0.9300 .
C56 C57 1.359(5) .
C56 H56 0.9300 .
C57 H57 0.9300 .
