#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:49:30 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179598 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/62/4506214.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_4506214
loop_
_publ_author_name
'Zheng, Zhen Nu'
'Jang, Young Ok'
'Lee, Soon W.'
_publ_section_title
;
 4f-Block Metal Complexes as Secondary Building Units in Preparing 4d--4f
 Coordination Polymers: Preparation, Structures, and Luminescent
 Properties of [Ln2L6(H2O)4]·{[Ln2L4(H2O)6](NO3)2} and
 {[AgLnL2(H2O)3](NO3)2(H2O)4} (L = 3-Pyridinepropinoate, Ln = Eu, Tb, Nd)
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3045
_journal_paper_doi               10.1021/cg300256k
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety
'C48 H56 N6 Nd2 O16, C32 H48 N4 Nd2 O16, 2(N O3)'
_chemical_formula_sum            'C80 H104 N12 Nd4 O38'
_chemical_formula_weight         2418.71
_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                117.6240(10)
_cell_angle_beta                 101.559(2)
_cell_angle_gamma                98.735(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9347(13)
_cell_length_b                   15.2341(7)
_cell_length_c                   16.4153(8)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.53
_cell_volume                     2485.6(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38715
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    2.143
_exptl_absorpt_correction_T_max  0.8143
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12249
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0251
_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+1.7574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                10623
_reflns_number_total             12249
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg300256k_si_003.cif
_cod_data_source_block           nd
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               4506214
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 0.087839(11) 0.117546(9) 0.480626(8) 0.02418(4) Uani 1 1 d . . .
Nd2 Nd 0.087229(11) -0.068744(10) 0.072009(9) 0.02856(4) Uani 1 1 d . . .
O1 O 0.13603(15) -0.04476(13) 0.37156(12) 0.0324(4) Uani 1 1 d . . .
O2 O 0.28996(17) 0.08249(15) 0.48429(15) 0.0445(5) Uani 1 1 d . . .
O3 O 0.15910(18) 0.18259(14) 0.38247(14) 0.0380(4) Uani 1 1 d . . .
O4 O 0.03632(18) 0.25856(15) 0.45378(14) 0.0393(4) Uani 1 1 d . . .
O5 O -0.09748(16) -0.03576(13) 0.41961(12) 0.0320(4) Uani 1 1 d . . .
O6 O -0.08868(16) 0.02821(14) 0.32556(13) 0.0351(4) Uani 1 1 d . . .
O7 O -0.0411(2) 0.18845(17) 0.57622(16) 0.0440(5) Uani 1 1 d . . .
O8 O 0.2322(2) 0.26629(17) 0.61763(18) 0.0448(5) Uani 1 1 d . . .
O9 O -0.09908(16) -0.08265(14) -0.05234(13) 0.0371(4) Uani 1 1 d . . .
O10 O -0.1027(2) -0.21406(17) -0.03131(17) 0.0517(5) Uani 1 1 d . . .
O11 O 0.13738(15) -0.12724(14) -0.08405(12) 0.0343(4) Uani 1 1 d . . .
O12 O 0.29064(17) -0.03961(16) 0.04832(13) 0.0396(4) Uani 1 1 d . . .
O13 O 0.22515(18) 0.05007(17) 0.23273(14) 0.0405(4) Uani 1 1 d . . .
O14 O -0.0307(2) 0.03278(19) 0.16673(16) 0.0462(5) Uani 1 1 d . . .
O15 O 0.0263(2) -0.1324(2) 0.17632(18) 0.0451(5) Uani 1 1 d . . .
O16 O 0.1572(2) -0.2187(2) 0.0445(2) 0.0550(6) Uani 1 1 d . . .
N1 N 0.5328(2) -0.2965(2) 0.3111(2) 0.0540(7) Uani 1 1 d . . .
N2 N 0.0644(3) 0.61545(19) 0.3414(2) 0.0540(7) Uani 1 1 d . . .
N3 N -0.6252(2) -0.2481(2) 0.0423(2) 0.0538(7) Uani 1 1 d . . .
N5 N 0.5342(2) -0.1262(2) -0.29936(19) 0.0541(7) Uani 1 1 d . . .
C1 C 0.2476(2) -0.0079(2) 0.41577(19) 0.0337(5) Uani 1 1 d . . .
C2 C 0.3295(3) -0.0750(3) 0.3881(3) 0.0668(11) Uani 1 1 d . . .
H2A H 0.3973 -0.0366 0.3825 0.080 Uiso 1 1 calc R . .
H2B H 0.3594 -0.0861 0.4411 0.080 Uiso 1 1 calc R . .
C3 C 0.2831(4) -0.1727(4) 0.3022(4) 0.116(2) Uani 1 1 d . . .
H3A H 0.2648 -0.1606 0.2486 0.139 Uiso 1 1 calc R . .
H3B H 0.2080 -0.2059 0.3035 0.139 Uiso 1 1 calc R . .
C4 C 0.4691(3) -0.2297(2) 0.3337(2) 0.0516(8) Uani 1 1 d . . .
H4 H 0.5034 -0.1658 0.3901 0.062 Uiso 1 1 calc R . .
C6 C 0.3059(3) -0.3429(3) 0.1956(3) 0.0580(9) Uani 1 1 d . . .
H6 H 0.2291 -0.3593 0.1562 0.070 Uiso 1 1 calc R . .
C5 C 0.3544(3) -0.2492(2) 0.2784(2) 0.0519(8) Uani 1 1 d . . .
C7 C 0.3706(4) -0.4130(3) 0.1708(3) 0.0731(12) Uani 1 1 d . . .
H7 H 0.3390 -0.4768 0.1139 0.088 Uiso 1 1 calc R . .
C8 C 0.4820(3) -0.3873(3) 0.2309(3) 0.0666(11) Uani 1 1 d . . .
H8 H 0.5246 -0.4360 0.2147 0.080 Uiso 1 1 calc R . .
C9 C 0.0993(2) 0.24783(18) 0.39959(18) 0.0325(5) Uani 1 1 d . . .
C10 C 0.1051(3) 0.3117(2) 0.3519(2) 0.0473(7) Uani 1 1 d . . .
H10A H 0.1876 0.3495 0.3700 0.057 Uiso 1 1 calc R . .
H10B H 0.0779 0.2656 0.2823 0.057 Uiso 1 1 calc R . .
C11 C 0.0325(3) 0.3872(2) 0.3773(2) 0.0435(6) Uani 1 1 d . . .
H11A H 0.0604 0.4342 0.4467 0.052 Uiso 1 1 calc R . .
H11B H -0.0500 0.3498 0.3599 0.052 Uiso 1 1 calc R . .
C12 C 0.0594(3) 0.5554(2) 0.3798(2) 0.0453(7) Uani 1 1 d . . .
H12 H 0.0709 0.5868 0.4460 0.054 Uiso 1 1 calc R . .
C13 C 0.0382(3) 0.4495(2) 0.3276(2) 0.0395(6) Uani 1 1 d . . .
C14 C 0.0192(4) 0.4047(2) 0.2296(2) 0.0587(9) Uani 1 1 d . . .
H14 H 0.0024 0.3334 0.1911 0.070 Uiso 1 1 calc R . .
C15 C 0.0252(4) 0.4654(3) 0.1892(2) 0.0702(12) Uani 1 1 d . . .
H15 H 0.0134 0.4360 0.1231 0.084 Uiso 1 1 calc R . .
C16 C 0.0489(4) 0.5710(3) 0.2478(3) 0.0604(9) Uani 1 1 d . . .
H16 H 0.0542 0.6121 0.2202 0.072 Uiso 1 1 calc R . .
C17 C -0.1424(2) -0.03621(18) 0.34189(17) 0.0291(5) Uani 1 1 d . . .
C18 C -0.2585(3) -0.1139(2) 0.2734(2) 0.0495(7) Uani 1 1 d . . .
H18A H -0.3197 -0.0991 0.3047 0.059 Uiso 1 1 calc R . .
H18B H -0.2525 -0.1817 0.2602 0.059 Uiso 1 1 calc R . .
C19 C -0.2977(3) -0.1172(3) 0.1783(2) 0.0546(8) Uani 1 1 d . . .
H19A H -0.3077 -0.0506 0.1906 0.066 Uiso 1 1 calc R . .
H19B H -0.2358 -0.1297 0.1475 0.066 Uiso 1 1 calc R . .
C20 C -0.5206(3) -0.1781(2) 0.1001(2) 0.0494(7) Uani 1 1 d . . .
H20 H -0.5205 -0.1097 0.1361 0.059 Uiso 1 1 calc R . .
C21 C -0.4132(3) -0.2000(2) 0.1102(2) 0.0442(6) Uani 1 1 d . . .
C22 C -0.4159(3) -0.3026(3) 0.0556(3) 0.0643(10) Uani 1 1 d . . .
H22 H -0.3457 -0.3220 0.0588 0.077 Uiso 1 1 calc R . .
C23 C -0.5232(4) -0.3752(3) -0.0032(3) 0.0702(11) Uani 1 1 d . . .
H23 H -0.5264 -0.4445 -0.0393 0.084 Uiso 1 1 calc R . .
C24 C -0.6245(3) -0.3453(3) -0.0083(3) 0.0611(9) Uani 1 1 d . . .
H24 H -0.6965 -0.3953 -0.0491 0.073 Uiso 1 1 calc R . .
C25 C -0.1525(2) -0.1713(2) -0.07036(19) 0.0383(6) Uani 1 1 d . . .
C26 C -0.2760(4) -0.2211(3) -0.1402(3) 0.0741(12) Uani 1 1 d . . .
H26A H -0.3295 -0.1866 -0.1081 0.089 Uiso 1 1 calc R . .
H26B H -0.2774 -0.2096 -0.1937 0.089 Uiso 1 1 calc R . .
C27 C -0.3226(4) -0.3321(4) -0.1794(4) 0.0969(16) Uani 1 1 d . . .
H27A H -0.3215 -0.3448 -0.1266 0.116 Uiso 1 1 calc R . .
H27B H -0.2714 -0.3679 -0.2136 0.116 Uiso 1 1 calc R . .
C33 C 0.2487(2) -0.0870(2) -0.04196(18) 0.0320(5) Uani 1 1 d . . .
C34 C 0.3324(2) -0.0942(3) -0.1012(2) 0.0420(6) Uani 1 1 d . . .
H34A H 0.3939 -0.1225 -0.0830 0.050 Uiso 1 1 calc R . .
H34B H 0.3711 -0.0252 -0.0857 0.050 Uiso 1 1 calc R . .
C35 C 0.2716(3) -0.1606(3) -0.2097(2) 0.0480(7) Uani 1 1 d . . .
H35A H 0.2406 -0.2310 -0.2252 0.058 Uiso 1 1 calc R . .
H35B H 0.2038 -0.1371 -0.2258 0.058 Uiso 1 1 calc R . .
C36 C 0.4681(2) -0.1239(2) -0.2421(2) 0.0430(6) Uani 1 1 d . . .
H36 H 0.5072 -0.0945 -0.1766 0.052 Uiso 1 1 calc R . .
C37 C 0.3455(2) -0.1622(2) -0.2739(2) 0.0402(6) Uani 1 1 d . . .
C38 C 0.2895(3) -0.2032(3) -0.3719(2) 0.0592(9) Uani 1 1 d . . .
H38 H 0.2068 -0.2271 -0.3966 0.071 Uiso 1 1 calc R . .
C39 C 0.3561(4) -0.2084(4) -0.4316(3) 0.0772(13) Uani 1 1 d . . .
H39 H 0.3191 -0.2380 -0.4975 0.093 Uiso 1 1 calc R . .
C40 C 0.4775(3) -0.1701(4) -0.3942(3) 0.0722(12) Uani 1 1 d . . .
H40 H 0.5221 -0.1746 -0.4357 0.087 Uiso 1 1 calc R . .
C28 C -0.5462(4) -0.3631(4) -0.2181(5) 0.0959(16) Uani 1 1 d . . .
H28 H -0.5313 -0.3172 -0.1527 0.115 Uiso 1 1 calc R . .
C29 C -0.4523(5) -0.3759(5) -0.2498(4) 0.1036(19) Uani 1 1 d . . .
C30 C -0.4809(8) -0.4239(10) -0.3429(6) 0.250(8) Uani 1 1 d . . .
H30 H -0.4213 -0.4213 -0.3712 0.300 Uiso 1 1 calc R . .
N4 N -0.6616(5) -0.4114(5) -0.2732(6) 0.131(2) Uani 1 1 d . . .
C31 C -0.5986(9) -0.4800(11) -0.4032(6) 0.258(8) Uani 1 1 d . . .
H31 H -0.6164 -0.5242 -0.4694 0.310 Uiso 1 1 calc R . .
C32 C -0.6808(9) -0.4665(9) -0.3613(8) 0.186(5) Uani 1 1 d . . .
H32 H -0.7596 -0.5006 -0.4001 0.223 Uiso 1 1 calc R . .
O17 O 0.0212(3) -0.3785(2) 0.0563(2) 0.0359(7) Uani 0.57 1 d PDU A -1
O18 O -0.1572(6) -0.4699(5) 0.0463(6) 0.109(3) Uani 0.57 1 d PDU A -1
O19 O -0.1127(5) -0.3054(4) 0.1374(6) 0.097(2) Uani 0.57 1 d PDU A -1
N6 N -0.0828(4) -0.3823(3) 0.0772(4) 0.0616(13) Uani 0.57 1 d PDU A -1
O17A O -0.2428(4) -0.4132(4) 0.1985(4) 0.080(2) Uani 0.43 1 d PDU B -2
O18A O -0.1960(6) -0.4271(6) 0.0643(4) 0.0668(19) Uani 0.43 1 d PDU B -2
O19A O -0.1167(6) -0.2807(4) 0.2048(4) 0.0557(14) Uani 0.43 1 d PDU B -2
N6A N -0.1872(4) -0.3727(4) 0.1539(3) 0.0433(12) Uani 0.43 1 d PDU B -2
HO1 H -0.050(3) 0.248(3) 0.603(2) 0.041(8) Uiso 1 1 d . . .
HO2 H -0.057(3) 0.165(3) 0.602(2) 0.035(9) Uiso 1 1 d . . .
HO3 H 0.301(4) 0.267(3) 0.622(3) 0.076(14) Uiso 1 1 d . . .
HO4 H 0.221(4) 0.299(3) 0.656(3) 0.054(13) Uiso 1 1 d . . .
HO5 H 0.300(4) 0.070(3) 0.251(3) 0.074(13) Uiso 1 1 d . . .
HO6 H 0.206(4) 0.101(3) 0.283(3) 0.072(12) Uiso 1 1 d . . .
HO7 H -0.067(3) 0.069(3) 0.151(3) 0.050(10) Uiso 1 1 d . . .
HO8 H -0.059(4) 0.027(3) 0.205(3) 0.072(13) Uiso 1 1 d . . .
HO9 H 0.062(4) -0.105(3) 0.231(3) 0.063(12) Uiso 1 1 d . . .
HO10 H 0.006(5) -0.177(4) 0.164(4) 0.10(2) Uiso 1 1 d . . .
HO11 H 0.224(3) -0.225(3) 0.042(2) 0.048(9) Uiso 1 1 d . . .
HO12 H 0.125(4) -0.258(3) 0.052(3) 0.064(13) 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
O8 Nd1 O7 80.59(9) . .
O8 Nd1 O3 86.41(8) . .
O7 Nd1 O3 124.07(7) . .
O8 Nd1 O5 87.03(7) . 2_556
O7 Nd1 O5 77.57(7) . 2_556
O3 Nd1 O5 155.82(6) . 2_556
O8 Nd1 O4 79.29(8) . .
O7 Nd1 O4 71.99(7) . .
O3 Nd1 O4 52.13(6) . .
O5 Nd1 O4 148.21(6) 2_556 .
O8 Nd1 O1 123.96(7) . .
O7 Nd1 O1 145.76(7) . .
O3 Nd1 O1 84.26(6) . .
O5 Nd1 O1 80.21(6) 2_556 .
O4 Nd1 O1 131.06(6) . .
O8 Nd1 O2 72.98(8) . .
O7 Nd1 O2 145.59(7) . .
O3 Nd1 O2 76.41(7) . .
O5 Nd1 O2 79.42(7) 2_556 .
O4 Nd1 O2 122.46(7) . .
O1 Nd1 O2 51.11(6) . .
O8 Nd1 O6 152.96(7) . .
O7 Nd1 O6 90.48(7) . .
O3 Nd1 O6 77.53(6) . .
O5 Nd1 O6 116.07(6) 2_556 .
O4 Nd1 O6 73.68(6) . .
O1 Nd1 O6 76.33(6) . .
O2 Nd1 O6 122.74(6) . .
O8 Nd1 O5 146.38(8) . .
O7 Nd1 O5 74.20(7) . .
O3 Nd1 O5 126.20(6) . .
O5 Nd1 O5 66.25(6) 2_556 .
O4 Nd1 O5 112.58(6) . .
O1 Nd1 O5 73.11(6) . .
O2 Nd1 O5 118.47(6) . .
O6 Nd1 O5 50.20(5) . .
O8 Nd1 C9 82.41(8) . .
O7 Nd1 C9 97.83(7) . .
O3 Nd1 C9 26.29(6) . .
O5 Nd1 C9 169.07(7) 2_556 .
O4 Nd1 C9 25.85(6) . .
O1 Nd1 C9 108.09(6) . .
O2 Nd1 C9 100.05(7) . .
O6 Nd1 C9 73.54(7) . .
O5 Nd1 C9 122.41(7) . .
O8 Nd1 C1 98.08(8) . .
O7 Nd1 C1 155.62(7) . .
O3 Nd1 C1 79.87(7) . .
O5 Nd1 C1 78.05(7) 2_556 .
O4 Nd1 C1 131.97(7) . .
O1 Nd1 C1 25.91(6) . .
O2 Nd1 C1 25.21(7) . .
O6 Nd1 C1 100.29(7) . .
O5 Nd1 C1 95.95(7) . .
C9 Nd1 C1 106.16(7) . .
O8 Nd1 C17 162.17(8) . .
O7 Nd1 C17 81.74(7) . .
O3 Nd1 C17 101.63(7) . .
O5 Nd1 C17 91.48(6) 2_556 .
O4 Nd1 C17 93.02(7) . .
O1 Nd1 C17 73.10(6) . .
O2 Nd1 C17 124.20(6) . .
O6 Nd1 C17 24.78(6) . .
O5 Nd1 C17 25.42(6) . .
C9 Nd1 C17 97.71(7) . .
C1 Nd1 C17 98.98(7) . .
O13 Nd2 O16 97.12(9) . .
O13 Nd2 O9 85.95(7) . 2
O16 Nd2 O9 147.56(8) . 2
O13 Nd2 O14 74.30(7) . .
O16 Nd2 O14 138.80(8) . .
O9 Nd2 O14 73.17(7) 2 .
O13 Nd2 O15 74.88(9) . .
O16 Nd2 O15 71.09(9) . .
O9 Nd2 O15 139.78(8) 2 .
O14 Nd2 O15 67.76(8) . .
O13 Nd2 O10 147.31(7) . .
O16 Nd2 O10 78.29(9) . .
O9 Nd2 O10 115.30(6) 2 .
O14 Nd2 O10 87.90(8) . .
O15 Nd2 O10 73.03(9) . .
O13 Nd2 O11 125.58(6) . .
O16 Nd2 O11 74.91(8) . .
O9 Nd2 O11 77.13(6) 2 .
O14 Nd2 O11 142.77(6) . .
O15 Nd2 O11 142.41(8) . .
O10 Nd2 O11 84.91(7) . .
O13 Nd2 O12 74.71(6) . .
O16 Nd2 O12 71.67(8) . .
O9 Nd2 O12 78.15(6) 2 .
O14 Nd2 O12 138.76(7) . .
O15 Nd2 O12 127.66(7) . .
O10 Nd2 O12 131.63(7) . .
O11 Nd2 O12 51.40(6) . .
O13 Nd2 O9 141.51(7) . .
O16 Nd2 O9 121.03(8) . .
O9 Nd2 O9 65.05(7) 2 .
O14 Nd2 O9 73.40(7) . .
O15 Nd2 O9 110.78(7) . .
O10 Nd2 O9 50.24(6) . .
O11 Nd2 O9 74.00(6) . .
O12 Nd2 O9 119.59(6) . .
O13 Nd2 C33 99.98(7) . .
O16 Nd2 C33 71.45(8) . .
O9 Nd2 C33 76.20(6) 2 .
O14 Nd2 C33 149.13(8) . .
O15 Nd2 C33 141.15(8) . .
O10 Nd2 C33 108.82(8) . .
O11 Nd2 C33 25.88(6) . .
O12 Nd2 C33 25.52(6) . .
O9 Nd2 C33 97.08(6) . .
O13 Nd2 C25 153.24(7) . .
O16 Nd2 C25 99.92(9) . .
O9 Nd2 C25 90.55(7) 2 .
O14 Nd2 C25 79.30(8) . .
O15 Nd2 C25 91.32(9) . .
O10 Nd2 C25 24.75(7) . .
O11 Nd2 C25 79.05(7) . .
O12 Nd2 C25 130.42(7) . .
O9 Nd2 C25 25.50(7) . .
C33 Nd2 C25 104.91(7) . .
C1 O1 Nd1 93.96(14) . .
C1 O2 Nd1 94.02(16) . .
C9 O3 Nd1 94.40(14) . .
C9 O4 Nd1 92.32(14) . .
C17 O5 Nd1 151.33(16) . 2_556
C17 O5 Nd1 93.98(14) . .
Nd1 O5 Nd1 113.75(6) 2_556 .
C17 O6 Nd1 96.37(14) . .
Nd1 O7 HO1 131(2) . .
Nd1 O7 HO2 116(3) . .
HO1 O7 HO2 108(3) . .
Nd1 O8 HO3 115(3) . .
Nd1 O8 HO4 125(4) . .
HO3 O8 HO4 117(5) . .
C25 O9 Nd2 152.73(18) . 2
C25 O9 Nd2 92.30(16) . .
Nd2 O9 Nd2 114.95(7) 2 .
C25 O10 Nd2 96.93(17) . .
C33 O11 Nd2 93.86(14) . .
C33 O12 Nd2 93.56(15) . .
Nd2 O13 HO5 130(3) . .
Nd2 O13 HO6 124(3) . .
HO5 O13 HO6 103(4) . .
Nd2 O14 HO7 123(2) . .
Nd2 O14 HO8 130(3) . .
HO7 O14 HO8 105(4) . .
Nd2 O15 HO9 121(3) . .
Nd2 O15 HO10 125(6) . .
HO9 O15 HO10 105(6) . .
Nd2 O16 HO11 127(2) . .
Nd2 O16 HO12 120(3) . .
HO11 O16 HO12 111(4) . .
C4 N1 C8 117.1(3) . .
C16 N2 C12 117.8(3) . .
C24 N3 C20 117.3(3) . .
C36 N5 C40 117.6(3) . .
O2 C1 O1 120.8(2) . .
O2 C1 C2 118.9(3) . .
O1 C1 C2 120.2(2) . .
O2 C1 Nd1 60.76(13) . .
O1 C1 Nd1 60.13(12) . .
C2 C1 Nd1 175.5(2) . .
C3 C2 C1 118.1(3) . .
C3 C2 H2A 107.8 . .
C1 C2 H2A 107.8 . .
C3 C2 H2B 107.8 . .
C1 C2 H2B 107.8 . .
H2A C2 H2B 107.1 . .
C2 C3 C5 120.5(3) . .
C2 C3 H3A 107.2 . .
C5 C3 H3A 107.2 . .
C2 C3 H3B 107.2 . .
C5 C3 H3B 107.2 . .
H3A C3 H3B 106.8 . .
N1 C4 C5 123.9(3) . .
N1 C4 H4 118.0 . .
C5 C4 H4 118.0 . .
C5 C6 C7 119.8(3) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C5 C4 117.2(3) . .
C6 C5 C3 118.6(3) . .
C4 C5 C3 124.1(3) . .
C8 C7 C6 118.7(3) . .
C8 C7 H7 120.6 . .
C6 C7 H7 120.6 . .
N1 C8 C7 123.2(3) . .
N1 C8 H8 118.4 . .
C7 C8 H8 118.4 . .
O4 C9 O3 121.1(2) . .
O4 C9 C10 120.4(2) . .
O3 C9 C10 118.5(2) . .
O4 C9 Nd1 61.83(12) . .
O3 C9 Nd1 59.31(12) . .
C10 C9 Nd1 177.00(18) . .
C11 C10 C9 114.5(2) . .
C11 C10 H10A 108.6 . .
C9 C10 H10A 108.6 . .
C11 C10 H10B 108.6 . .
C9 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
C10 C11 C13 113.6(2) . .
C10 C11 H11A 108.9 . .
C13 C11 H11A 108.9 . .
C10 C11 H11B 108.9 . .
C13 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N2 C12 C13 124.1(3) . .
N2 C12 H12 118.0 . .
C13 C12 H12 118.0 . .
C14 C13 C12 116.9(2) . .
C14 C13 C11 122.7(3) . .
C12 C13 C11 120.4(2) . .
C15 C14 C13 119.7(3) . .
C15 C14 H14 120.1 . .
C13 C14 H14 120.1 . .
C14 C15 C16 119.0(3) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
N2 C16 C15 122.5(3) . .
N2 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
O6 C17 O5 119.4(2) . .
O6 C17 C18 122.1(2) . .
O5 C17 C18 118.5(2) . .
O6 C17 Nd1 58.85(13) . .
O5 C17 Nd1 60.60(13) . .
C18 C17 Nd1 179.04(18) . .
C17 C18 C19 114.8(2) . .
C17 C18 H18A 108.6 . .
C19 C18 H18A 108.6 . .
C17 C18 H18B 108.6 . .
C19 C18 H18B 108.6 . .
H18A C18 H18B 107.5 . .
C21 C19 C18 112.5(3) . .
C21 C19 H19A 109.1 . .
C18 C19 H19A 109.1 . .
C21 C19 H19B 109.1 . .
C18 C19 H19B 109.1 . .
H19A C19 H19B 107.8 . .
N3 C20 C21 124.6(3) . .
N3 C20 H20 117.7 . .
C21 C20 H20 117.7 . .
C20 C21 C22 116.5(3) . .
C20 C21 C19 122.0(3) . .
C22 C21 C19 121.6(3) . .
C23 C22 C21 119.4(3) . .
C23 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C24 C23 C22 119.5(3) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
N3 C24 C23 122.8(3) . .
N3 C24 H24 118.6 . .
C23 C24 H24 118.6 . .
O10 C25 O9 120.5(3) . .
O10 C25 C26 122.2(3) . .
O9 C25 C26 117.4(3) . .
O10 C25 Nd2 58.32(15) . .
O9 C25 Nd2 62.19(14) . .
C26 C25 Nd2 178.1(3) . .
C27 C26 C25 115.9(4) . .
C27 C26 H26A 108.3 . .
C25 C26 H26A 108.3 . .
C27 C26 H26B 108.3 . .
C25 C26 H26B 108.3 . .
H26A C26 H26B 107.4 . .
C26 C27 C29 111.8(5) . .
C26 C27 H27A 109.3 . .
C29 C27 H27A 109.3 . .
C26 C27 H27B 109.3 . .
C29 C27 H27B 109.3 . .
H27A C27 H27B 107.9 . .
O12 C33 O11 121.2(2) . .
O12 C33 C34 119.1(2) . .
O11 C33 C34 119.7(2) . .
O12 C33 Nd2 60.92(13) . .
O11 C33 Nd2 60.26(12) . .
C34 C33 Nd2 178.67(19) . .
C33 C34 C35 113.8(2) . .
C33 C34 H34A 108.8 . .
C35 C34 H34A 108.8 . .
C33 C34 H34B 108.8 . .
C35 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
C37 C35 C34 117.2(2) . .
C37 C35 H35A 108.0 . .
C34 C35 H35A 108.0 . .
C37 C35 H35B 108.0 . .
C34 C35 H35B 108.0 . .
H35A C35 H35B 107.2 . .
N5 C36 C37 124.3(3) . .
N5 C36 H36 117.9 . .
C37 C36 H36 117.9 . .
C36 C37 C38 116.5(3) . .
C36 C37 C35 124.2(3) . .
C38 C37 C35 119.3(3) . .
C39 C38 C37 119.8(3) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C38 C39 C40 119.8(3) . .
C38 C39 H39 120.1 . .
C40 C39 H39 120.1 . .
N5 C40 C39 121.9(3) . .
N5 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
C29 C28 N4 125.5(6) . .
C29 C28 H28 117.2 . .
N4 C28 H28 117.2 . .
C30 C29 C28 112.6(6) . .
C30 C29 C27 125.1(7) . .
C28 C29 C27 122.2(5) . .
C29 C30 C31 122.6(9) . .
C29 C30 H30 118.7 . .
C31 C30 H30 118.7 . .
C32 N4 C28 116.7(8) . .
C32 C31 C30 116.2(8) . .
C32 C31 H31 121.9 . .
C30 C31 H31 121.9 . .
N4 C32 C31 124.5(8) . .
N4 C32 H32 117.7 . .
C31 C32 H32 117.7 . .
O18 N6 O19 112.4(6) . .
O18 N6 O17 120.4(5) . .
O19 N6 O17 126.6(4) . .
O18A N6A O19A 119.4(6) . .
O18A N6A O17A 121.5(5) . .
O19A N6A O17A 118.9(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O8 2.387(2) .
Nd1 O7 2.429(2) .
Nd1 O3 2.4647(17) .
Nd1 O5 2.4714(16) 2_556
Nd1 O4 2.5214(17) .
Nd1 O1 2.5277(16) .
Nd1 O2 2.5438(19) .
Nd1 O6 2.5569(18) .
Nd1 O5 2.5929(18) .
Nd1 C9 2.858(2) .
Nd1 C1 2.908(2) .
Nd1 C17 2.969(3) .
Nd2 O13 2.423(2) .
Nd2 O16 2.427(2) .
Nd2 O9 2.4604(18) 2
Nd2 O14 2.469(2) .
Nd2 O15 2.495(2) .
Nd2 O10 2.524(2) .
Nd2 O11 2.5248(17) .
Nd2 O12 2.5403(19) .
Nd2 O9 2.6062(18) .
Nd2 C33 2.901(2) .
Nd2 C25 2.944(3) .
O1 C1 1.274(3) .
O2 C1 1.242(3) .
O3 C9 1.270(3) .
O4 C9 1.247(3) .
O5 C17 1.278(3) .
O5 Nd1 2.4714(16) 2_556
O6 C17 1.252(3) .
O7 HO1 0.84(3) .
O7 HO2 0.70(3) .
O8 HO3 0.81(5) .
O8 HO4 0.65(4) .
O9 C25 1.269(3) .
O9 Nd2 2.4604(18) 2
O10 C25 1.242(3) .
O11 C33 1.269(3) .
O12 C33 1.253(3) .
O13 HO5 0.83(5) .
O13 HO6 0.93(4) .
O14 HO7 0.84(4) .
O14 HO8 0.81(5) .
O15 HO9 0.78(5) .
O15 HO10 0.60(6) .
O16 HO11 0.83(4) .
O16 HO12 0.73(4) .
N1 C4 1.323(4) .
N1 C8 1.323(4) .
N2 C16 1.317(4) .
N2 C12 1.331(4) .
N3 C24 1.322(4) .
N3 C20 1.333(4) .
N5 C36 1.334(4) .
N5 C40 1.343(4) .
C1 C2 1.502(4) .
C2 C3 1.415(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C5 1.499(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.383(4) .
C4 H4 0.9300 .
C6 C5 1.362(4) .
C6 C7 1.368(5) .
C6 H6 0.9300 .
C7 C8 1.362(5) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.508(3) .
C10 C11 1.500(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C13 1.512(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.383(4) .
C12 H12 0.9300 .
C13 C14 1.376(4) .
C14 C15 1.367(4) .
C14 H14 0.9300 .
C15 C16 1.382(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.492(4) .
C18 C19 1.513(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C21 1.512(4) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.371(4) .
C20 H20 0.9300 .
C21 C22 1.386(5) .
C22 C23 1.370(5) .
C22 H22 0.9300 .
C23 C24 1.356(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.496(4) .
C26 C27 1.464(6) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C29 1.559(7) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C33 C34 1.510(3) .
C34 C35 1.520(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C37 1.498(4) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.381(4) .
C36 H36 0.9300 .
C37 C38 1.391(4) .
C38 C39 1.363(5) .
C38 H38 0.9300 .
C39 C40 1.368(5) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C28 C29 1.330(8) .
C28 N4 1.354(7) .
C28 H28 0.9300 .
C29 C30 1.291(10) .
C30 C31 1.406(11) .
C30 H30 0.9300 .
N4 C32 1.238(12) .
C31 C32 1.294(15) .
C31 H31 0.9300 .
C32 H32 0.9300 .
O17 N6 1.352(5) .
O18 N6 1.287(6) .
O19 N6 1.293(6) .
O17A N6A 1.359(6) .
O18A N6A 1.282(6) .
O19A N6A 1.282(6) .
