#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:35:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180188 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/84/7108433.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_7108433
loop_
_publ_author_name
'Han-Yuan Gong'
'Brett M. Rambo'
'Cory Nelson'
'Vincent M. Lynch'
'Xiaoyang Zhu'
'Jonathan L. Sessler'
_publ_section_title
;
 Rare-earth cation effects on three-dimensional metal-organic rotaxane
 framework (MORF) self assembly
;
_journal_name_full               Chem.Commun.
_journal_page_first              10186
_journal_page_last               10188
_journal_paper_doi               10.1039/C2CC34200F
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C78 H96 N10 Nd2 O41'
_chemical_formula_weight         2118.13
_chemical_name_common
;
cyclo(2)(2,6-di(1H-imidazol-1-yl)pyridine)(2)(1,4-
dimethylenebenzene)_ 5 terephthalate dianion_ 2 neodymium(iii)_21 H2O
;
_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                99.17(3)
_cell_angle_beta                 101.55(3)
_cell_angle_gamma                93.41(3)
_cell_formula_units_Z            2
_cell_length_a                   11.649(2)
_cell_length_b                   16.833(3)
_cell_length_c                   25.515(5)
_cell_measurement_reflns_used    16388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      0.83
_cell_volume                     4817.6(17)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
XP, Shelxtl-Plus Version 5.1, Bruker AXS, 1998.
;
_computing_publication_material
;
XCIF, Shelxtl-Plus Version 5.1, Bruker AXS, 1998.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16388
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (1996). SADABS. University of Göttingen, Germany.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.891
_refine_diff_density_min         -2.878
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1227
_refine_ls_number_reflns         16388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0985
_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)+(0.0800P)²+110.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2220
_refine_ls_wR_factor_ref         0.2429
_reflns_number_gt                14259
_reflns_number_total             16388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc34200f.txt
_cod_data_source_block           MORF-Nd
_cod_original_cell_volume        4817.5(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7108433
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 1.07263(5) 0.79280(3) 0.89581(2) 0.03232(17) Uani 1 1 d . . .
Nd2 Nd 0.40371(5) 0.19700(3) 0.69294(2) 0.0410(2) Uani 1 1 d . . .
C1 C 0.7464(11) 0.7559(7) 0.6519(4) 0.046(3) Uani 1 1 d . . .
H1A H 0.7661 0.7465 0.6874 0.055 Uiso 1 1 calc R . .
C2 C 0.7499(14) 0.7601(9) 0.5667(5) 0.068(4) Uani 1 1 d . . .
H2A H 0.7735 0.7523 0.5337 0.081 Uiso 1 1 calc R . .
C3 C 0.6573(14) 0.8013(9) 0.5779(5) 0.070(4) Uani 1 1 d . . .
H3A H 0.6069 0.8270 0.5543 0.084 Uiso 1 1 calc R . .
C4 C 0.5722(10) 0.8303(7) 0.6625(4) 0.042(3) Uani 1 1 d . . .
C5 C 0.4897(11) 0.8846(7) 0.6431(5) 0.052(3) Uani 1 1 d . . .
H5A H 0.4873 0.8999 0.6095 0.062 Uiso 1 1 calc R . .
C6 C 0.4140(10) 0.9135(7) 0.6753(5) 0.046(3) Uani 1 1 d . . .
H6A H 0.3613 0.9500 0.6642 0.056 Uiso 1 1 calc R . .
C7 C 0.4177(10) 0.8872(7) 0.7250(5) 0.044(3) Uani 1 1 d . . .
H7A H 0.3683 0.9058 0.7478 0.053 Uiso 1 1 calc R . .
C8 C 0.4997(9) 0.8314(6) 0.7389(4) 0.037(2) Uani 1 1 d . . .
C9 C 0.6089(10) 0.7679(6) 0.8139(4) 0.037(2) Uani 1 1 d . . .
H9A H 0.6768 0.7611 0.8005 0.044 Uiso 1 1 calc R . .
C10 C 0.4296(10) 0.8021(7) 0.8240(4) 0.042(3) Uani 1 1 d . . .
H10A H 0.3562 0.8221 0.8180 0.050 Uiso 1 1 calc R . .
C11 C 0.4777(11) 0.7664(7) 0.8663(5) 0.048(3) Uani 1 1 d . . .
H11A H 0.4429 0.7576 0.8949 0.058 Uiso 1 1 calc R . .
C12 C 0.6714(10) 0.7029(6) 0.8960(4) 0.040(3) Uani 1 1 d . . .
H12A H 0.6794 0.7302 0.9332 0.048 Uiso 1 1 calc R . .
H12B H 0.7484 0.7069 0.8871 0.048 Uiso 1 1 calc R . .
C13 C 0.6279(10) 0.6079(7) 0.8920(4) 0.042(3) Uani 1 1 d . . .
C14 C 0.6746(14) 0.5680(7) 0.9350(5) 0.072(5) Uani 1 1 d . . .
H14A H 0.7281 0.5969 0.9650 0.087 Uiso 1 1 calc R . .
C15 C 0.6406(15) 0.4815(8) 0.9337(5) 0.075(5) Uani 1 1 d . . .
H15A H 0.6713 0.4577 0.9633 0.090 Uiso 1 1 calc R . .
C16 C 0.5639(10) 0.4350(7) 0.8892(4) 0.044(3) Uani 1 1 d . . .
C17 C 0.5163(10) 0.4744(6) 0.8470(4) 0.040(3) Uani 1 1 d . . .
H17A H 0.4627 0.4454 0.8171 0.048 Uiso 1 1 calc R . .
C18 C 0.5491(10) 0.5621(7) 0.8485(4) 0.044(3) Uani 1 1 d . . .
H18A H 0.5156 0.5863 0.8195 0.052 Uiso 1 1 calc R . .
C19 C 0.5253(10) 0.3402(7) 0.8884(5) 0.047(3) Uani 1 1 d . . .
H19A H 0.4820 0.3362 0.9168 0.056 Uiso 1 1 calc R . .
H19B H 0.4732 0.3178 0.8538 0.056 Uiso 1 1 calc R . .
C20 C 0.6910(10) 0.2691(7) 0.8588(4) 0.041(3) Uani 1 1 d . . .
H20A H 0.6743 0.2786 0.8233 0.049 Uiso 1 1 calc R . .
C21 C 0.6810(10) 0.2641(6) 0.9443(4) 0.039(3) Uani 1 1 d . . .
H21A H 0.6543 0.2707 0.9766 0.047 Uiso 1 1 calc R . .
C22 C 0.7758(10) 0.2268(7) 0.9351(4) 0.042(3) Uani 1 1 d . . .
H22A H 0.8270 0.2033 0.9597 0.050 Uiso 1 1 calc R . .
C23 C 0.8669(9) 0.1941(6) 0.8522(4) 0.035(2) Uani 1 1 d . . .
C24 C 0.9472(9) 0.1387(7) 0.8728(5) 0.044(3) Uani 1 1 d . . .
H24A H 0.9500 0.1258 0.9072 0.052 Uiso 1 1 calc R . .
C25 C 1.0187(10) 0.1060(7) 0.8407(5) 0.048(3) Uani 1 1 d . . .
H25A H 1.0690 0.0683 0.8522 0.057 Uiso 1 1 calc R . .
C26 C 1.0159(10) 0.1293(7) 0.7905(5) 0.048(3) Uani 1 1 d . . .
H26A H 1.0656 0.1091 0.7683 0.057 Uiso 1 1 calc R . .
C27 C 0.9350(9) 0.1844(6) 0.7745(4) 0.038(2) Uani 1 1 d . . .
C28 C 0.8329(10) 0.2540(7) 0.7009(4) 0.044(3) Uani 1 1 d . . .
H28A H 0.7645 0.2616 0.7138 0.052 Uiso 1 1 calc R . .
C29 C 1.0107(11) 0.2164(7) 0.6925(4) 0.047(3) Uani 1 1 d . . .
H29A H 1.0828 0.1948 0.6986 0.057 Uiso 1 1 calc R . .
C30 C 0.9665(11) 0.2541(8) 0.6503(4) 0.049(3) Uani 1 1 d . . .
H30A H 1.0039 0.2627 0.6225 0.059 Uiso 1 1 calc R . .
C31 C 0.7756(12) 0.3190(8) 0.6176(4) 0.056(3) Uani 1 1 d . . .
H31A H 0.6979 0.3144 0.6257 0.067 Uiso 1 1 calc R . .
H31B H 0.7694 0.2908 0.5807 0.067 Uiso 1 1 calc R . .
C32 C 0.8146(11) 0.4120(8) 0.6201(4) 0.051(3) Uani 1 1 d . . .
C33 C 0.7575(11) 0.4549(8) 0.5800(5) 0.054(3) Uani 1 1 d . . .
H33A H 0.6992 0.4264 0.5518 0.064 Uiso 1 1 calc R . .
C34 C 0.7848(11) 0.5409(7) 0.5805(5) 0.050(3) Uani 1 1 d . . .
H34A H 0.7428 0.5647 0.5530 0.060 Uiso 1 1 calc R . .
C35 C 0.8709(11) 0.5883(8) 0.6205(4) 0.048(3) Uani 1 1 d . . .
C36 C 0.9296(12) 0.5470(8) 0.6604(5) 0.056(3) Uani 1 1 d . . .
H36A H 0.9894 0.5759 0.6878 0.067 Uiso 1 1 calc R . .
C37 C 0.9017(11) 0.4608(8) 0.6613(4) 0.051(3) Uani 1 1 d . . .
H37A H 0.9420 0.4379 0.6896 0.061 Uiso 1 1 calc R . .
C38 C 0.9058(11) 0.6816(8) 0.6201(5) 0.054(3) Uani 1 1 d . . .
H38A H 0.9605 0.7042 0.6539 0.065 Uiso 1 1 calc R . .
H38B H 0.9463 0.6852 0.5908 0.065 Uiso 1 1 calc R . .
C39 C 1.2947(10) 0.8922(7) 0.9397(5) 0.044(3) Uani 1 1 d . . .
C40 C 1.4034(8) 0.9485(6) 0.9698(4) 0.031(2) Uani 1 1 d . . .
C41 C 1.4116(8) 1.0369(6) 0.9679(4) 0.030(2) Uani 1 1 d . . .
H41A H 1.3512 1.0581 0.9463 0.036 Uiso 1 1 calc R . .
C42 C 1.5094(9) 1.0879(7) 0.9984(4) 0.039(2) Uani 1 1 d . . .
H42A H 1.5163 1.1431 0.9977 0.047 Uiso 1 1 calc R . .
C43 C 1.1811(10) 0.6859(7) 0.7858(5) 0.044(3) Uani 1 1 d . . .
C44 C 1.1860(11) 0.5879(7) 0.7783(5) 0.045(3) Uani 1 1 d . . .
C45 C 1.2423(13) 0.5464(8) 0.7395(5) 0.057(3) Uani 1 1 d . . .
H45A H 1.2698 0.5743 0.7151 0.069 Uiso 1 1 calc R . .
C46 C 1.1425(11) 0.5445(7) 0.8139(5) 0.050(3) Uani 1 1 d . . .
H46A H 1.1068 0.5711 0.8403 0.060 Uiso 1 1 calc R . .
C47 C 1.0406(10) 0.6534(6) 0.9557(4) 0.038(3) Uani 1 1 d . . .
C48 C 1.0205(9) 0.5747(6) 0.9793(4) 0.034(2) Uani 1 1 d . . .
C49 C 1.0596(10) 0.4975(6) 0.9578(4) 0.037(2) Uani 1 1 d . . .
H49A H 1.0987 0.4955 0.9293 0.045 Uiso 1 1 calc R . .
C50 C 0.9595(10) 0.5746(7) 1.0214(4) 0.043(3) Uani 1 1 d . . .
H50A H 0.9315 0.6220 1.0359 0.051 Uiso 1 1 calc R . .
C51 C 0.8319(9) 0.9132(6) 0.9110(4) 0.038(2) Uani 1 1 d . . .
C52 C 0.7529(9) 0.9585(6) 0.8724(4) 0.038(3) Uani 1 1 d . . .
C53 C 0.7675(10) 0.9547(6) 0.8194(4) 0.042(3) Uani 1 1 d . . .
H53A H 0.8211 0.9217 0.8069 0.051 Uiso 1 1 calc R . .
C54 C 0.7019(11) 1.0005(7) 0.7843(4) 0.049(3) Uani 1 1 d . . .
H54A H 0.7145 0.9983 0.7493 0.058 Uiso 1 1 calc R . .
C55 C 0.6169(9) 1.0498(6) 0.8016(4) 0.039(2) Uani 1 1 d . . .
C56 C 0.5974(10) 1.0511(6) 0.8540(4) 0.043(3) Uani 1 1 d . . .
H56A H 0.5401 1.0814 0.8656 0.052 Uiso 1 1 calc R . .
C57 C 0.6654(9) 1.0061(6) 0.8898(4) 0.038(2) Uani 1 1 d . . .
H57A H 0.6526 1.0077 0.9248 0.046 Uiso 1 1 calc R . .
C58 C 0.5471(10) 1.0996(6) 0.7634(4) 0.045(3) Uani 1 1 d . . .
C59 C 0.8582(9) 0.6737(7) 0.7929(4) 0.037(2) Uani 1 1 d . . .
C60 C 0.7836(9) 0.5900(6) 0.7720(4) 0.036(2) Uani 1 1 d . . .
C61 C 0.6846(9) 0.5851(6) 0.7303(4) 0.039(2) Uani 1 1 d . . .
H61A H 0.6634 0.6301 0.7149 0.046 Uiso 1 1 calc R . .
C62 C 0.6158(10) 0.5079(6) 0.7116(4) 0.040(3) Uani 1 1 d . . .
H62A H 0.5499 0.5046 0.6836 0.048 Uiso 1 1 calc R . .
C63 C 0.6425(9) 0.4350(6) 0.7337(4) 0.035(2) Uani 1 1 d . . .
C64 C 0.7434(9) 0.4417(6) 0.7751(4) 0.035(2) Uani 1 1 d . . .
H64A H 0.7656 0.3967 0.7902 0.042 Uiso 1 1 calc R . .
C65 C 0.8126(8) 0.5181(6) 0.7944(4) 0.034(2) Uani 1 1 d . . .
H65A H 0.8787 0.5215 0.8223 0.041 Uiso 1 1 calc R . .
C66 C 0.5644(9) 0.3542(7) 0.7159(4) 0.036(2) Uani 1 1 d . . .
C67 C 0.2413(11) 0.3230(6) 0.7768(5) 0.045(3) Uani 1 1 d . . .
C68 C 0.2179(10) 0.4147(7) 0.7731(5) 0.046(3) Uani 1 1 d . . .
C69 C 0.1527(12) 0.4575(8) 0.8098(6) 0.061(4) Uani 1 1 d . . .
H69A H 0.1165 0.4289 0.8313 0.074 Uiso 1 1 calc R . .
C70 C 0.2585(11) 0.4581(7) 0.7369(5) 0.052(3) Uani 1 1 d . . .
H70A H 0.2960 0.4320 0.7111 0.062 Uiso 1 1 calc R . .
C71 C 0.4489(16) 0.1034(7) 0.5945(5) 0.068(5) Uani 1 1 d . . .
C72 C 0.4763(17) 0.0504(8) 0.5451(4) 0.073(5) Uani 1 1 d . . .
C73 C 0.5724(17) 0.0743(7) 0.5253(5) 0.073(5) Uani 1 1 d . . .
H73A H 0.6189 0.1222 0.5413 0.087 Uiso 1 1 calc R . .
C74 C 0.4022(16) -0.0243(7) 0.5196(4) 0.071(5) Uani 1 1 d . . .
H74A H 0.3374 -0.0389 0.5334 0.086 Uiso 1 1 calc R . .
C75 C 0.0696(12) 0.3447(8) 0.5402(5) 0.053(3) Uani 1 1 d . . .
C76 C 0.0328(9) 0.4253(7) 0.5200(4) 0.037(2) Uani 1 1 d . . .
C77 C 0.0909(10) 0.5049(7) 0.5443(4) 0.042(3) Uani 1 1 d . . .
H77A H 0.1516 0.5094 0.5748 0.050 Uiso 1 1 calc R . .
C78 C 0.0598(10) 0.5771(7) 0.5240(4) 0.043(3) Uani 1 1 d . . .
H78A H 0.1024 0.6262 0.5406 0.051 Uiso 1 1 calc R . .
O1W O 1.0737(6) 0.8974(4) 0.9868(3) 0.0389(17) Uani 1 1 d . . .
O1 O 1.2190(7) 0.9192(4) 0.9037(3) 0.0454(19) Uani 1 1 d . . .
O1WA O 0.3070(17) 1.1776(13) 0.8820(10) 0.076(6) Uani 0.50 1 d P A 2
O1WB O -0.192(2) 0.1836(16) 0.4934(17) 0.143(14) Uani 0.50 1 d P B 2
O2W O 1.0280(8) 0.8470(5) 0.8033(3) 0.052(2) Uani 1 1 d . . .
O2 O 1.2753(7) 0.8173(4) 0.9507(3) 0.0461(19) Uani 1 1 d . . .
O3 O 1.1875(7) 0.7245(5) 0.8360(3) 0.050(2) Uani 1 1 d . . .
O3W O 0.2373(8) 0.0884(6) 0.7023(5) 0.091(4) Uani 1 1 d . . .
O4W O 0.2400(9) 0.2208(5) 0.6205(4) 0.072(3) Uani 1 1 d . . .
O4 O 1.1698(8) 0.7244(5) 0.7457(3) 0.051(2) Uani 1 1 d . . .
O5 O 0.9779(7) 0.7154(4) 0.9619(3) 0.0408(18) Uani 1 1 d . . .
O5W O 1.2291(13) 0.6934(8) 0.6485(6) 0.110(4) Uani 1 1 d . . .
O6W O 0.3799(8) 0.4336(5) 0.5952(3) 0.058(2) Uani 1 1 d . . .
O6 O 1.1237(6) 0.6579(4) 0.9298(3) 0.0390(17) Uani 1 1 d . . .
O7 O 0.8853(7) 0.8543(4) 0.8900(3) 0.0412(18) Uani 1 1 d . . .
O7W O 0.283(2) 0.3890(15) 0.9236(11) 0.105(9) Uani 0.50 1 d P . .
O8W O 0.4904(9) 0.2954(5) 0.5434(3) 0.062(2) Uani 1 1 d . . .
O8 O 0.8412(6) 0.9380(4) 0.9618(3) 0.0403(17) Uani 1 1 d . . .
O9W O 1.3423(11) 0.5932(11) 0.9351(6) 0.131(6) Uani 1 1 d . . .
O9 O 0.5633(8) 1.0967(5) 0.7157(3) 0.058(2) Uani 1 1 d . . .
O10 O 0.4712(7) 1.1462(5) 0.7806(3) 0.048(2) Uani 1 1 d . . .
O10W O 0.9104(15) 0.9279(7) 0.6949(6) 0.122(5) Uani 1 1 d . . .
O11 O 0.9369(6) 0.6802(4) 0.8364(3) 0.0378(17) Uani 1 1 d . . .
O11W O 0.1034(16) 0.1175(8) 0.5260(5) 0.156(8) Uani 1 1 d . . .
O12 O 0.8398(6) 0.7354(5) 0.7666(3) 0.0415(18) Uani 1 1 d . . .
O12W O 0.6234(10) 0.2734(7) 0.4642(4) 0.086(3) Uani 1 1 d . . .
O13 O 0.5910(6) 0.2896(4) 0.7392(3) 0.0389(17) Uani 1 1 d . . .
O13W O 0.4167(11) 0.6239(6) 0.6144(5) 0.093(4) Uani 1 1 d . . .
O14 O 0.4733(6) 0.3469(4) 0.6786(3) 0.0412(18) Uani 1 1 d . . .
O14W O 0.8283(8) 0.8040(5) 1.0222(3) 0.059(2) Uani 1 1 d . . .
O15 O 0.3060(7) 0.2889(5) 0.7466(3) 0.0468(19) Uani 1 1 d . . .
O15W O 1.2644(9) 0.9945(10) 0.8154(4) 0.112(5) Uani 1 1 d . . .
O16 O 0.2029(9) 0.2898(6) 0.8118(4) 0.069(3) Uani 1 1 d . . .
O16W O 0.1329(17) -0.0442(11) 0.7180(8) 0.064(5) Uani 0.50 1 d P . .
O17 O 0.5057(9) 0.1759(4) 0.6145(3) 0.058(2) Uani 1 1 d . . .
O17W O 1.5194(15) 0.6928(10) 0.9888(7) 0.054(4) Uani 0.50 1 d P . .
O18 O 0.3699(9) 0.0740(5) 0.6161(3) 0.062(3) Uani 1 1 d . . .
O18W O 0.3156(16) 1.1534(12) 0.8388(7) 0.058(5) Uani 0.50 1 d P C 1
O19 O 0.0138(9) 0.2733(6) 0.5169(4) 0.078(3) Uani 1 1 d . . .
O19W O -0.1808(15) 0.1926(9) 0.4318(7) 0.053(4) Uani 0.50 1 d P D 1
O20 O 0.1560(8) 0.3529(5) 0.5796(3) 0.060(2) Uani 1 1 d . . .
O20W O 0.1038(14) -0.0548(9) 0.6338(6) 0.050(4) Uani 0.50 1 d P E 1
O21W O 0.108(3) -0.0225(19) 0.4347(6) 0.32(2) Uani 1 1 d . . .
O22W O 0.7541(12) 1.0472(9) 0.6540(5) 0.123(6) Uani 1 1 d . . .
O23W O 1.645(3) 0.750(2) 1.0499(12) 0.151(14) Uani 0.50 1 d P . .
O24W O -0.079(3) -0.038(2) 0.4069(10) 0.143(14) Uani 0.50 1 d P . .
N1 N 0.8029(9) 0.7321(6) 0.6136(4) 0.052(3) Uani 1 1 d . . .
N2 N 0.6534(8) 0.7970(6) 0.6317(3) 0.043(2) Uani 1 1 d . . .
N3 N 0.5763(8) 0.8027(5) 0.7098(3) 0.035(2) Uani 1 1 d . . .
N4 N 0.5142(8) 0.8027(5) 0.7904(3) 0.037(2) Uani 1 1 d . . .
N5 N 0.5895(8) 0.7451(5) 0.8594(3) 0.038(2) Uani 1 1 d . . .
N6 N 0.6297(8) 0.2911(5) 0.8968(3) 0.039(2) Uani 1 1 d . . .
N7 N 0.7829(8) 0.2300(5) 0.8816(3) 0.035(2) Uani 1 1 d . . .
N8 N 0.8625(7) 0.2196(5) 0.8042(3) 0.0339(19) Uani 1 1 d . . .
N9 N 0.9274(8) 0.2168(5) 0.7244(3) 0.040(2) Uani 1 1 d . . .
N10 N 0.8572(8) 0.2773(6) 0.6556(3) 0.045(2) Uani 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
O3 Nd1 O7 139.3(3) . .
O3 Nd1 O2 76.7(3) . .
O7 Nd1 O2 138.8(2) . .
O3 Nd1 O11 74.5(3) . .
O7 Nd1 O11 80.0(2) . .
O2 Nd1 O11 139.4(2) . .
O3 Nd1 O1 85.5(3) . .
O7 Nd1 O1 101.0(2) . .
O2 Nd1 O1 53.9(2) . .
O11 Nd1 O1 148.2(2) . .
O3 Nd1 O6 72.9(3) . .
O7 Nd1 O6 127.4(3) . .
O2 Nd1 O6 73.2(2) . .
O11 Nd1 O6 71.4(2) . .
O1 Nd1 O6 126.3(2) . .
O3 Nd1 O2W 71.6(3) . .
O7 Nd1 O2W 72.5(3) . .
O2 Nd1 O2W 118.1(3) . .
O11 Nd1 O2W 78.5(2) . .
O1 Nd1 O2W 71.7(2) . .
O6 Nd1 O2W 138.3(2) . .
O3 Nd1 O5 121.1(2) . .
O7 Nd1 O5 80.3(2) . .
O2 Nd1 O5 97.7(2) . .
O11 Nd1 O5 74.1(2) . .
O1 Nd1 O5 137.7(2) . .
O6 Nd1 O5 50.2(2) . .
O2W Nd1 O5 144.2(3) . .
O3 Nd1 O1W 147.1(3) . .
O7 Nd1 O1W 69.0(2) . .
O2 Nd1 O1W 71.4(2) . .
O11 Nd1 O1W 136.8(2) . .
O1 Nd1 O1W 69.7(3) . .
O6 Nd1 O1W 104.2(2) . .
O2W Nd1 O1W 117.5(2) . .
O5 Nd1 O1W 71.6(2) . .
O3 Nd1 C39 82.1(3) . .
O7 Nd1 C39 120.2(3) . .
O2 Nd1 C39 27.5(3) . .
O11 Nd1 C39 156.6(3) . .
O1 Nd1 C39 26.5(2) . .
O6 Nd1 C39 100.7(3) . .
O2W Nd1 C39 95.6(3) . .
O5 Nd1 C39 118.5(3) . .
O1W Nd1 C39 66.0(3) . .
O3 Nd1 C47 96.1(3) . .
O7 Nd1 C47 103.7(3) . .
O2 Nd1 C47 86.7(3) . .
O11 Nd1 C47 68.8(2) . .
O1 Nd1 C47 139.2(2) . .
O6 Nd1 C47 24.8(3) . .
O2W Nd1 C47 147.2(3) . .
O5 Nd1 C47 25.6(3) . .
O1W Nd1 C47 89.6(3) . .
C39 Nd1 C47 113.1(3) . .
O15 Nd2 O4W 80.9(3) . .
O15 Nd2 O17 146.1(3) . .
O4W Nd2 O17 81.5(3) . .
O15 Nd2 O10 83.8(3) . 1_545
O4W Nd2 O10 149.0(3) . 1_545
O17 Nd2 O10 123.8(3) . 1_545
O15 Nd2 O13 85.4(3) . .
O4W Nd2 O13 128.6(3) . .
O17 Nd2 O13 83.2(3) . .
O10 Nd2 O13 76.5(2) 1_545 .
O15 Nd2 O18 143.7(3) . .
O4W Nd2 O18 72.2(3) . .
O17 Nd2 O18 53.2(3) . .
O10 Nd2 O18 107.1(3) 1_545 .
O13 Nd2 O18 130.5(3) . .
O15 Nd2 O9 134.1(2) . 1_545
O4W Nd2 O9 142.5(3) . 1_545
O17 Nd2 O9 73.2(3) . 1_545
O10 Nd2 O9 51.3(3) 1_545 1_545
O13 Nd2 O9 75.9(2) . 1_545
O18 Nd2 O9 70.5(3) . 1_545
O15 Nd2 O3W 83.8(3) . .
O4W Nd2 O3W 79.6(4) . .
O17 Nd2 O3W 121.1(3) . .
O10 Nd2 O3W 71.9(3) 1_545 .
O13 Nd2 O3W 147.5(3) . .
O18 Nd2 O3W 67.9(4) . .
O9 Nd2 O3W 90.0(3) 1_545 .
O15 Nd2 O14 73.8(3) . .
O4W Nd2 O14 78.5(3) . .
O17 Nd2 O14 74.4(2) . .
O10 Nd2 O14 122.5(2) 1_545 .
O13 Nd2 O14 50.1(2) . .
O18 Nd2 O14 122.3(3) . .
O9 Nd2 O14 119.1(3) 1_545 .
O3W Nd2 O14 150.8(3) . .
O15 Nd2 C71 156.8(3) . .
O4W Nd2 C71 75.9(3) . .
O17 Nd2 C71 27.1(4) . .
O10 Nd2 C71 117.5(3) 1_545 .
O13 Nd2 C71 107.4(4) . .
O18 Nd2 C71 26.1(4) . .
O9 Nd2 C71 68.9(3) 1_545 .
O3W Nd2 C71 94.0(4) . .
O14 Nd2 C71 99.3(3) . .
O15 Nd2 C58 109.6(3) . 1_545
O4W Nd2 C58 155.7(3) . 1_545
O17 Nd2 C58 98.2(3) . 1_545
O10 Nd2 C58 26.1(3) 1_545 1_545
O13 Nd2 C58 75.1(3) . 1_545
O18 Nd2 C58 88.1(3) . 1_545
O9 Nd2 C58 25.2(3) 1_545 1_545
O3W Nd2 C58 79.8(3) . 1_545
O14 Nd2 C58 125.0(3) . 1_545
C71 Nd2 C58 92.6(3) . 1_545
O15 Nd2 C66 76.8(3) . .
O4W Nd2 C66 102.8(3) . .
O17 Nd2 C66 79.1(3) . .
O10 Nd2 C66 99.7(3) 1_545 .
O13 Nd2 C66 25.8(2) . .
O18 Nd2 C66 132.3(3) . .
O9 Nd2 C66 99.2(3) 1_545 .
O3W Nd2 C66 159.7(3) . .
O14 Nd2 C66 24.3(2) . .
C71 Nd2 C66 106.2(4) . .
C58 Nd2 C66 100.9(3) 1_545 .
N1 C1 N2 109.7(9) . .
N1 C1 H1A 125.1 . .
N2 C1 H1A 125.1 . .
C3 C2 N1 108.2(11) . .
C3 C2 H2A 125.9 . .
N1 C2 H2A 125.9 . .
C2 C3 N2 106.3(10) . .
C2 C3 H3A 126.9 . .
N2 C3 H3A 126.9 . .
N3 C4 N2 113.9(9) . .
N3 C4 C5 123.4(11) . .
N2 C4 C5 122.6(10) . .
C6 C5 C4 118.8(11) . .
C6 C5 H5A 120.6 . .
C4 C5 H5A 120.6 . .
C5 C6 C7 119.0(10) . .
C5 C6 H6A 120.5 . .
C7 C6 H6A 120.5 . .
C6 C7 C8 117.2(11) . .
C6 C7 H7A 121.4 . .
C8 C7 H7A 121.4 . .
N3 C8 C7 126.1(10) . .
N3 C8 N4 112.1(8) . .
C7 C8 N4 121.7(10) . .
N5 C9 N4 109.5(10) . .
N5 C9 H9A 125.3 . .
N4 C9 H9A 125.3 . .
C11 C10 N4 106.3(10) . .
C11 C10 H10A 126.9 . .
N4 C10 H10A 126.9 . .
C10 C11 N5 108.2(10) . .
C10 C11 H11A 125.9 . .
N5 C11 H11A 125.9 . .
N5 C12 C13 113.4(8) . .
N5 C12 H12A 108.9 . .
C13 C12 H12A 108.9 . .
N5 C12 H12B 108.9 . .
C13 C12 H12B 108.9 . .
H12A C12 H12B 107.7 . .
C18 C13 C14 116.7(11) . .
C18 C13 C12 124.6(9) . .
C14 C13 C12 118.8(9) . .
C13 C14 C15 121.7(11) . .
C13 C14 H14A 119.1 . .
C15 C14 H14A 119.1 . .
C16 C15 C14 121.5(11) . .
C16 C15 H15A 119.2 . .
C14 C15 H15A 119.2 . .
C15 C16 C17 116.9(11) . .
C15 C16 C19 121.2(10) . .
C17 C16 C19 121.8(10) . .
C16 C17 C18 121.8(10) . .
C16 C17 H17A 119.1 . .
C18 C17 H17A 119.1 . .
C13 C18 C17 121.4(9) . .
C13 C18 H18A 119.3 . .
C17 C18 H18A 119.3 . .
N6 C19 C16 112.4(9) . .
N6 C19 H19A 109.1 . .
C16 C19 H19A 109.1 . .
N6 C19 H19B 109.1 . .
C16 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
N6 C20 N7 107.7(9) . .
N6 C20 H20A 126.1 . .
N7 C20 H20A 126.1 . .
C22 C21 N6 107.8(10) . .
C22 C21 H21A 126.1 . .
N6 C21 H21A 126.1 . .
C21 C22 N7 107.1(9) . .
C21 C22 H22A 126.4 . .
N7 C22 H22A 126.4 . .
N8 C23 C24 124.5(10) . .
N8 C23 N7 112.3(8) . .
C24 C23 N7 123.2(9) . .
C25 C24 C23 118.1(10) . .
C25 C24 H24A 120.9 . .
C23 C24 H24A 120.9 . .
C24 C25 C26 119.4(10) . .
C24 C25 H25A 120.3 . .
C26 C25 H25A 120.3 . .
C25 C26 C27 117.6(11) . .
C25 C26 H26A 121.2 . .
C27 C26 H26A 121.2 . .
N8 C27 C26 126.2(10) . .
N8 C27 N9 110.5(8) . .
C26 C27 N9 123.1(10) . .
N10 C28 N9 107.9(10) . .
N10 C28 H28A 126.0 . .
N9 C28 H28A 126.0 . .
C30 C29 N9 106.7(10) . .
C30 C29 H29A 126.6 . .
N9 C29 H29A 126.6 . .
C29 C30 N10 108.9(10) . .
C29 C30 H30A 125.5 . .
N10 C30 H30A 125.5 . .
N10 C31 C32 114.9(10) . .
N10 C31 H31A 108.5 . .
C32 C31 H31A 108.5 . .
N10 C31 H31B 108.5 . .
C32 C31 H31B 108.5 . .
H31A C31 H31B 107.5 . .
C37 C32 C33 113.6(12) . .
C37 C32 C31 125.8(10) . .
C33 C32 C31 120.5(11) . .
C32 C33 C34 124.0(11) . .
C32 C33 H33A 118.0 . .
C34 C33 H33A 118.0 . .
C35 C34 C33 122.3(10) . .
C35 C34 H34A 118.9 . .
C33 C34 H34A 118.9 . .
C34 C35 C36 114.8(12) . .
C34 C35 C38 122.9(10) . .
C36 C35 C38 122.3(11) . .
C35 C36 C37 123.8(11) . .
C35 C36 H36A 118.1 . .
C37 C36 H36A 118.1 . .
C32 C37 C36 121.5(10) . .
C32 C37 H37A 119.2 . .
C36 C37 H37A 119.2 . .
N1 C38 C35 114.3(11) . .
N1 C38 H38A 108.7 . .
C35 C38 H38A 108.7 . .
N1 C38 H38B 108.7 . .
C35 C38 H38B 108.7 . .
H38A C38 H38B 107.6 . .
O1 C39 O2 120.5(9) . .
O1 C39 C40 117.8(9) . .
O2 C39 C40 121.6(8) . .
O1 C39 Nd1 63.4(6) . .
O2 C39 Nd1 57.6(5) . .
C40 C39 Nd1 171.7(8) . .
C42 C40 C41 123.1(9) 2_877 .
C42 C40 C39 115.1(9) 2_877 .
C41 C40 C39 121.7(8) . .
C42 C41 C40 120.5(8) . .
C42 C41 H41A 119.7 . .
C40 C41 H41A 119.7 . .
C41 C42 C40 116.4(9) . 2_877
C41 C42 H42A 121.8 . .
C40 C42 H42A 121.8 2_877 .
O4 C43 O3 120.8(10) . .
O4 C43 C44 122.8(10) . .
O3 C43 C44 116.3(9) . .
C46 C44 C45 118.6(11) . .
C46 C44 C43 119.9(10) . .
C45 C44 C43 121.3(11) . .
C44 C45 C70 121.1(11) . 1_655
C44 C45 H45A 119.4 . .
C70 C45 H45A 119.4 1_655 .
C44 C46 C69 120.5(12) . 1_655
C44 C46 H46A 119.7 . .
C69 C46 H46A 119.7 1_655 .
O6 C47 O5 118.7(9) . .
O6 C47 C48 118.0(9) . .
O5 C47 C48 123.3(10) . .
O6 C47 Nd1 58.7(5) . .
O5 C47 Nd1 60.4(5) . .
C48 C47 Nd1 172.7(6) . .
C50 C48 C49 116.6(10) . .
C50 C48 C47 120.8(9) . .
C49 C48 C47 122.6(9) . .
C50 C49 C48 123.0(10) 2_767 .
C50 C49 H49A 118.5 2_767 .
C48 C49 H49A 118.5 . .
C48 C50 C49 120.4(10) . 2_767
C48 C50 H50A 119.8 . .
C49 C50 H50A 119.8 2_767 .
O8 C51 O7 125.2(8) . .
O8 C51 C52 116.4(9) . .
O7 C51 C52 118.4(8) . .
C53 C52 C57 118.7(9) . .
C53 C52 C51 119.6(10) . .
C57 C52 C51 121.7(9) . .
C52 C53 C54 120.7(10) . .
C52 C53 H53A 119.6 . .
C54 C53 H53A 119.6 . .
C53 C54 C55 121.1(11) . .
C53 C54 H54A 119.4 . .
C55 C54 H54A 119.4 . .
C56 C55 C54 118.7(9) . .
C56 C55 C58 120.7(10) . .
C54 C55 C58 120.7(10) . .
C55 C56 C57 120.1(11) . .
C55 C56 H56A 119.9 . .
C57 C56 H56A 119.9 . .
C56 C57 C52 120.6(10) . .
C56 C57 H57A 119.7 . .
C52 C57 H57A 119.7 . .
O9 C58 O10 120.1(9) . .
O9 C58 C55 120.3(10) . .
O10 C58 C55 119.6(10) . .
O9 C58 Nd2 62.4(5) . 1_565
O10 C58 Nd2 57.7(5) . 1_565
C55 C58 Nd2 177.2(9) . 1_565
O11 C59 O12 121.5(10) . .
O11 C59 C60 117.1(9) . .
O12 C59 C60 121.4(8) . .
C61 C60 C65 118.9(9) . .
C61 C60 C59 118.2(9) . .
C65 C60 C59 122.9(8) . .
C60 C61 C62 117.8(9) . .
C60 C61 H61A 121.1 . .
C62 C61 H61A 121.1 . .
C61 C62 C63 124.4(9) . .
C61 C62 H62A 117.8 . .
C63 C62 H62A 117.8 . .
C64 C63 C62 116.3(9) . .
C64 C63 C66 119.7(9) . .
C62 C63 C66 124.0(8) . .
C63 C64 C65 120.1(9) . .
C63 C64 H64A 120.0 . .
C65 C64 H64A 120.0 . .
C64 C65 C60 122.5(9) . .
C64 C65 H65A 118.8 . .
C60 C65 H65A 118.8 . .
O14 C66 O13 118.0(9) . .
O14 C66 C63 120.6(9) . .
O13 C66 C63 121.4(8) . .
O14 C66 Nd2 62.2(6) . .
O13 C66 Nd2 56.2(5) . .
C63 C66 Nd2 173.8(7) . .
O16 C67 O15 123.1(9) . .
O16 C67 C68 119.0(11) . .
O15 C67 C68 117.6(11) . .
C70 C68 C69 116.9(11) . .
C70 C68 C67 123.9(11) . .
C69 C68 C67 119.2(11) . .
C68 C69 C46 121.8(13) . 1_455
C68 C69 H69A 119.1 . .
C46 C69 H69A 119.1 1_455 .
C68 C70 C45 120.6(12) . 1_455
C68 C70 H70A 119.7 . .
C45 C70 H70A 119.7 1_455 .
O18 C71 O17 121.8(13) . .
O18 C71 C72 116.6(12) . .
O17 C71 C72 121.6(16) . .
O18 C71 Nd2 62.1(7) . .
O17 C71 Nd2 59.8(7) . .
C72 C71 Nd2 176.3(8) . .
C73 C72 C74 121.0(13) . .
C73 C72 C71 118.6(14) . .
C74 C72 C71 120.3(17) . .
C72 C73 C74 118.1(14) . 2_656
C72 C73 H73A 120.9 . .
C74 C73 H73A 120.9 2_656 .
C73 C74 C72 120.9(16) 2_656 .
C73 C74 H74A 119.6 2_656 .
C72 C74 H74A 119.6 . .
O20 C75 O19 122.2(11) . .
O20 C75 C76 115.5(11) . .
O19 C75 C76 122.3(10) . .
C78 C76 C77 115.5(9) 2_566 .
C78 C76 C75 120.3(10) 2_566 .
C77 C76 C75 124.2(9) . .
C78 C77 C76 123.6(9) . .
C78 C77 H77A 118.2 . .
C76 C77 H77A 118.2 . .
C76 C78 C77 120.9(10) 2_566 .
C76 C78 H78A 119.5 2_566 .
C77 C78 H78A 119.5 . .
C39 O1 Nd1 90.1(6) . .
C39 O2 Nd1 94.9(6) . .
C43 O3 Nd1 143.3(7) . .
C47 O5 Nd1 94.0(7) . .
C47 O6 Nd1 96.5(6) . .
C51 O7 Nd1 145.1(6) . .
C58 O9 Nd2 92.4(7) . 1_565
C58 O10 Nd2 96.2(6) . 1_565
C59 O11 Nd1 134.9(7) . .
C66 O13 Nd2 98.0(5) . .
C66 O14 Nd2 93.4(6) . .
C67 O15 Nd2 166.8(8) . .
C71 O17 Nd2 93.1(9) . .
C71 O18 Nd2 91.9(7) . .
C1 N1 C2 108.3(10) . .
C1 N1 C38 124.5(9) . .
C2 N1 C38 127.2(10) . .
C1 N2 C3 107.5(9) . .
C1 N2 C4 124.5(9) . .
C3 N2 C4 128.0(9) . .
C8 N3 C4 115.4(8) . .
C9 N4 C10 107.7(9) . .
C9 N4 C8 125.8(9) . .
C10 N4 C8 126.4(9) . .
C9 N5 C11 108.4(9) . .
C9 N5 C12 125.8(9) . .
C11 N5 C12 125.8(9) . .
C20 N6 C21 108.9(9) . .
C20 N6 C19 123.8(8) . .
C21 N6 C19 127.2(10) . .
C20 N7 C22 108.5(9) . .
C20 N7 C23 124.0(8) . .
C22 N7 C23 127.4(8) . .
C27 N8 C23 114.0(8) . .
C28 N9 C29 108.3(9) . .
C28 N9 C27 124.3(9) . .
C29 N9 C27 127.4(9) . .
C28 N10 C30 108.1(9) . .
C28 N10 C31 124.9(10) . .
C30 N10 C31 127.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.426(8) .
Nd1 O7 2.459(7) .
Nd1 O2 2.466(7) .
Nd1 O11 2.482(7) .
Nd1 O1 2.602(8) .
Nd1 O6 2.616(7) .
Nd1 O2W 2.631(7) .
Nd1 O5 2.652(8) .
Nd1 O1W 2.679(7) .
Nd1 C39 2.911(11) .
Nd1 C47 3.041(11) .
Nd2 O15 2.392(8) .
Nd2 O4W 2.475(7) .
Nd2 O17 2.513(9) .
Nd2 O10 2.518(7) 1_545
Nd2 O13 2.562(7) .
Nd2 O18 2.567(8) .
Nd2 O9 2.627(7) 1_545
Nd2 O3W 2.658(12) .
Nd2 O14 2.707(8) .
Nd2 C71 2.904(14) .
Nd2 C58 2.962(11) 1_545
Nd2 C66 3.054(11) .
C1 N1 1.310(15) .
C1 N2 1.376(13) .
C1 H1A 0.9300 .
C2 C3 1.369(19) .
C2 N1 1.397(14) .
C2 H2A 0.9300 .
C3 N2 1.396(15) .
C3 H3A 0.9300 .
C4 N3 1.353(13) .
C4 N2 1.431(14) .
C4 C5 1.435(14) .
C5 C6 1.378(17) .
C5 H5A 0.9300 .
C6 C7 1.401(16) .
C6 H6A 0.9300 .
C7 C8 1.414(14) .
C7 H7A 0.9300 .
C8 N3 1.336(14) .
C8 N4 1.452(13) .
C9 N5 1.334(13) .
C9 N4 1.358(13) .
C9 H9A 0.9300 .
C10 C11 1.358(15) .
C10 N4 1.431(14) .
C10 H10A 0.9300 .
C11 N5 1.408(15) .
C11 H11A 0.9300 .
C12 N5 1.492(12) .
C12 C13 1.629(15) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C18 1.380(15) .
C13 C14 1.412(14) .
C14 C15 1.480(18) .
C14 H14A 0.9300 .
C15 C16 1.388(16) .
C15 H15A 0.9300 .
C16 C17 1.393(14) .
C16 C19 1.627(16) .
C17 C18 1.496(16) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 N6 1.509(14) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N6 1.334(14) .
C20 N7 1.368(13) .
C20 H20A 0.9300 .
C21 C22 1.346(16) .
C21 N6 1.398(12) .
C21 H21A 0.9300 .
C22 N7 1.393(13) .
C22 H22A 0.9300 .
C23 N8 1.352(13) .
C23 C24 1.443(14) .
C23 N7 1.452(14) .
C24 C25 1.362(17) .
C24 H24A 0.9300 .
C25 C26 1.394(16) .
C25 H25A 0.9300 .
C26 C27 1.408(14) .
C26 H26A 0.9300 .
C27 N8 1.346(14) .
C27 N9 1.457(13) .
C28 N10 1.352(14) .
C28 N9 1.379(13) .
C28 H28A 0.9300 .
C29 C30 1.362(15) .
C29 N9 1.386(15) .
C29 H29A 0.9300 .
C30 N10 1.380(15) .
C30 H30A 0.9300 .
C31 N10 1.506(13) .
C31 C32 1.592(19) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C37 1.417(17) .
C32 C33 1.425(15) .
C33 C34 1.462(17) .
C33 H33A 0.9300 .
C34 C35 1.385(17) .
C34 H34A 0.9300 .
C35 C36 1.413(16) .
C35 C38 1.601(18) .
C36 C37 1.472(18) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C38 N1 1.507(15) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 O1 1.298(12) .
C39 O2 1.351(13) .
C39 C40 1.526(14) .
C40 C42 1.402(13) 2_877
C40 C41 1.494(13) .
C41 C42 1.399(14) .
C41 H41A 0.9300 .
C42 C40 1.402(13) 2_877
C42 H42A 0.9300 .
C43 O4 1.284(13) .
C43 O3 1.326(13) .
C43 C44 1.636(15) .
C44 C46 1.402(16) .
C44 C45 1.411(17) .
C45 C70 1.503(17) 1_655
C45 H45A 0.9300 .
C46 C69 1.465(17) 1_655
C46 H46A 0.9300 .
C47 O6 1.282(14) .
C47 O5 1.315(12) .
C47 C48 1.564(14) .
C48 C50 1.403(15) .
C48 C49 1.462(14) .
C49 C50 1.422(15) 2_767
C49 H49A 0.9300 .
C50 C49 1.422(15) 2_767
C50 H50A 0.9300 .
C51 O8 1.278(12) .
C51 O7 1.301(12) .
C51 C52 1.536(12) .
C52 C53 1.388(15) .
C52 C57 1.429(15) .
C53 C54 1.413(14) .
C53 H53A 0.9300 .
C54 C55 1.422(16) .
C54 H54A 0.9300 .
C55 C56 1.397(16) .
C55 C58 1.529(14) .
C56 C57 1.429(13) .
C56 H56A 0.9300 .
C57 H57A 0.9300 .
C58 O9 1.262(14) .
C58 O10 1.312(14) .
C58 Nd2 2.962(11) 1_565
C59 O11 1.275(11) .
C59 O12 1.329(12) .
C59 C60 1.567(15) .
C60 C61 1.393(13) .
C60 C65 1.449(14) .
C61 C62 1.443(15) .
C61 H61A 0.9300 .
C62 C63 1.455(14) .
C62 H62A 0.9300 .
C63 C64 1.400(13) .
C63 C66 1.540(15) .
C64 C65 1.436(14) .
C64 H64A 0.9300 .
C65 H65A 0.9300 .
C66 O14 1.261(11) .
C66 O13 1.344(12) .
C67 O16 1.267(15) .
C67 O15 1.277(15) .
C67 C68 1.597(14) .
C68 C70 1.399(18) .
C68 C69 1.451(18) .
C69 C46 1.465(17) 1_455
C69 H69A 0.9300 .
C70 C45 1.503(17) 1_455
C70 H70A 0.9300 .
C71 O18 1.277(19) .
C71 O17 1.325(15) .
C71 C72 1.524(19) .
C72 C73 1.38(2) .
C72 C74 1.46(2) .
C73 C74 1.403(19) 2_656
C73 H73A 0.9300 .
C74 C73 1.403(19) 2_656
C74 H74A 0.9300 .
C75 O20 1.256(14) .
C75 O19 1.320(16) .
C75 C76 1.579(15) .
C76 C78 1.387(14) 2_566
C76 C77 1.449(16) .
C77 C78 1.433(15) .
C77 H77A 0.9300 .
C78 C76 1.387(14) 2_566
C78 H78A 0.9300 .
O9 Nd2 2.627(7) 1_565
O10 Nd2 2.518(7) 1_565
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C2 C3 N2 -0.8(18) . .
N3 C4 C5 C6 3.3(18) . .
N2 C4 C5 C6 179.6(11) . .
C4 C5 C6 C7 -1.9(18) . .
C5 C6 C7 C8 -0.4(17) . .
C6 C7 C8 N3 1.8(17) . .
C6 C7 C8 N4 177.4(10) . .
N4 C10 C11 N5 -0.1(13) . .
N5 C12 C13 C18 20.9(16) . .
N5 C12 C13 C14 -160.3(12) . .
C18 C13 C14 C15 0(2) . .
C12 C13 C14 C15 -179.0(14) . .
C13 C14 C15 C16 2(3) . .
C14 C15 C16 C17 -3(2) . .
C14 C15 C16 C19 -179.0(14) . .
C15 C16 C17 C18 2.0(18) . .
C19 C16 C17 C18 178.1(10) . .
C14 C13 C18 C17 -0.7(18) . .
C12 C13 C18 C17 178.1(10) . .
C16 C17 C18 C13 -0.2(17) . .
C15 C16 C19 N6 -57.5(16) . .
C17 C16 C19 N6 126.5(11) . .
N6 C21 C22 N7 -0.5(12) . .
N8 C23 C24 C25 -4.1(16) . .
N7 C23 C24 C25 177.2(10) . .
C23 C24 C25 C26 2.7(17) . .
C24 C25 C26 C27 -2.1(18) . .
C25 C26 C27 N8 2.7(18) . .
C25 C26 C27 N9 176.7(10) . .
N9 C29 C30 N10 -0.2(14) . .
N10 C31 C32 C37 -13.9(18) . .
N10 C31 C32 C33 168.9(11) . .
C37 C32 C33 C34 0.1(18) . .
C31 C32 C33 C34 177.6(12) . .
C32 C33 C34 C35 1(2) . .
C33 C34 C35 C36 -0.1(18) . .
C33 C34 C35 C38 177.2(11) . .
C34 C35 C36 C37 -1.3(19) . .
C38 C35 C36 C37 -178.6(11) . .
C33 C32 C37 C36 -1.5(18) . .
C31 C32 C37 C36 -178.8(12) . .
C35 C36 C37 C32 2(2) . .
C34 C35 C38 N1 51.4(15) . .
C36 C35 C38 N1 -131.5(12) . .
O3 Nd1 C39 O1 95.8(7) . .
O7 Nd1 C39 O1 -47.7(8) . .
O2 Nd1 C39 O1 172.2(11) . .
O11 Nd1 C39 O1 99.2(8) . .
O6 Nd1 C39 O1 166.7(6) . .
O2W Nd1 C39 O1 25.3(7) . .
O5 Nd1 C39 O1 -143.0(6) . .
O1W Nd1 C39 O1 -92.3(7) . .
C47 Nd1 C39 O1 -170.9(6) . .
O3 Nd1 C39 O2 -76.4(7) . .
O7 Nd1 C39 O2 140.1(6) . .
O11 Nd1 C39 O2 -73.0(10) . .
O1 Nd1 C39 O2 -172.2(11) . .
O6 Nd1 C39 O2 -5.5(7) . .
O2W Nd1 C39 O2 -146.9(7) . .
O5 Nd1 C39 O2 44.8(7) . .
O1W Nd1 C39 O2 95.5(7) . .
C47 Nd1 C39 O2 16.9(8) . .
O3 Nd1 C39 C40 -164(5) . .
O7 Nd1 C39 C40 53(5) . .
O2 Nd1 C39 C40 -87(5) . .
O11 Nd1 C39 C40 -160(4) . .
O1 Nd1 C39 C40 100(5) . .
O6 Nd1 C39 C40 -93(5) . .
O2W Nd1 C39 C40 126(5) . .
O5 Nd1 C39 C40 -43(5) . .
O1W Nd1 C39 C40 8(5) . .
C47 Nd1 C39 C40 -71(5) . .
O1 C39 C40 C42 -170.2(10) . 2_877
O2 C39 C40 C42 11.4(16) . 2_877
Nd1 C39 C40 C42 94(5) . 2_877
O1 C39 C40 C41 13.4(16) . .
O2 C39 C40 C41 -164.9(10) . .
Nd1 C39 C40 C41 -83(5) . .
C42 C40 C41 C42 0.2(17) 2_877 .
C39 C40 C41 C42 176.3(10) . .
C40 C41 C42 C40 -0.2(16) . 2_877
O4 C43 C44 C46 -149.1(12) . .
O3 C43 C44 C46 29.7(15) . .
O4 C43 C44 C45 36.3(17) . .
O3 C43 C44 C45 -144.9(11) . .
C46 C44 C45 C70 -1.6(18) . 1_655
C43 C44 C45 C70 173.1(10) . 1_655
C45 C44 C46 C69 -1.5(18) . 1_655
C43 C44 C46 C69 -176.3(11) . 1_655
O3 Nd1 C47 O6 20.4(6) . .
O7 Nd1 C47 O6 164.6(5) . .
O2 Nd1 C47 O6 -55.8(6) . .
O11 Nd1 C47 O6 91.2(6) . .
O1 Nd1 C47 O6 -69.7(7) . .
O2W Nd1 C47 O6 85.7(7) . .
O5 Nd1 C47 O6 -171.5(9) . .
O1W Nd1 C47 O6 -127.1(6) . .
C39 Nd1 C47 O6 -63.5(6) . .
O3 Nd1 C47 O5 -168.1(5) . .
O7 Nd1 C47 O5 -23.9(6) . .
O2 Nd1 C47 O5 115.7(5) . .
O11 Nd1 C47 O5 -97.3(5) . .
O1 Nd1 C47 O5 101.7(6) . .
O6 Nd1 C47 O5 171.5(9) . .
O2W Nd1 C47 O5 -102.9(7) . .
O1W Nd1 C47 O5 44.4(5) . .
C39 Nd1 C47 O5 107.9(6) . .
O3 Nd1 C47 C48 -45(6) . .
O7 Nd1 C47 C48 99(6) . .
O2 Nd1 C47 C48 -121(6) . .
O11 Nd1 C47 C48 26(6) . .
O1 Nd1 C47 C48 -135(6) . .
O6 Nd1 C47 C48 -65(6) . .
O2W Nd1 C47 C48 20(6) . .
O5 Nd1 C47 C48 123(6) . .
O1W Nd1 C47 C48 167(6) . .
C39 Nd1 C47 C48 -129(6) . .
O6 C47 C48 C50 159.7(9) . .
O5 C47 C48 C50 -19.3(14) . .
Nd1 C47 C48 C50 -139(5) . .
O6 C47 C48 C49 -22.5(13) . .
O5 C47 C48 C49 158.5(9) . .
Nd1 C47 C48 C49 39(6) . .
C50 C48 C49 C50 -1.3(16) . 2_767
C47 C48 C49 C50 -179.3(9) . 2_767
C49 C48 C50 C49 1.3(16) . 2_767
C47 C48 C50 C49 179.3(9) . 2_767
O8 C51 C52 C53 158.7(10) . .
O7 C51 C52 C53 -20.1(16) . .
O8 C51 C52 C57 -20.2(15) . .
O7 C51 C52 C57 161.1(10) . .
C57 C52 C53 C54 3.5(17) . .
C51 C52 C53 C54 -175.4(11) . .
C52 C53 C54 C55 -1.8(18) . .
C53 C54 C55 C56 -1.2(17) . .
C53 C54 C55 C58 179.5(11) . .
C54 C55 C56 C57 2.4(16) . .
C58 C55 C56 C57 -178.3(10) . .
C55 C56 C57 C52 -0.7(16) . .
C53 C52 C57 C56 -2.3(16) . .
C51 C52 C57 C56 176.6(10) . .
C56 C55 C58 O9 -178.4(10) . .
C54 C55 C58 O9 0.9(17) . .
C56 C55 C58 O10 2.4(16) . .
C54 C55 C58 O10 -178.3(10) . .
C56 C55 C58 Nd2 -15(15) . 1_565
C54 C55 C58 Nd2 164(14) . 1_565
O11 C59 C60 C61 169.2(10) . .
O12 C59 C60 C61 -10.4(15) . .
O11 C59 C60 C65 -10.3(15) . .
O12 C59 C60 C65 170.2(10) . .
C65 C60 C61 C62 0.1(16) . .
C59 C60 C61 C62 -179.4(9) . .
C60 C61 C62 C63 0.4(17) . .
C61 C62 C63 C64 -1.1(16) . .
C61 C62 C63 C66 176.1(10) . .
C62 C63 C64 C65 1.3(15) . .
C66 C63 C64 C65 -176.0(9) . .
C63 C64 C65 C60 -1.0(16) . .
C61 C60 C65 C64 0.2(16) . .
C59 C60 C65 C64 179.7(10) . .
C64 C63 C66 O14 -179.9(10) . .
C62 C63 C66 O14 3.0(16) . .
C64 C63 C66 O13 -0.2(15) . .
C62 C63 C66 O13 -177.4(10) . .
C64 C63 C66 Nd2 65(6) . .
C62 C63 C66 Nd2 -112(6) . .
O15 Nd2 C66 O14 -79.8(6) . .
O4W Nd2 C66 O14 -2.5(7) . .
O17 Nd2 C66 O14 76.1(6) . .
O10 Nd2 C66 O14 -161.0(6) 1_545 .
O13 Nd2 C66 O14 172.9(10) . .
O18 Nd2 C66 O14 75.0(7) . .
O9 Nd2 C66 O14 146.9(6) 1_545 .
O3W Nd2 C66 O14 -97.3(10) . .
C71 Nd2 C66 O14 76.4(7) . .
C58 Nd2 C66 O14 172.5(6) 1_545 .
O15 Nd2 C66 O13 107.3(6) . .
O4W Nd2 C66 O13 -175.4(6) . .
O17 Nd2 C66 O13 -96.8(6) . .
O10 Nd2 C66 O13 26.1(6) 1_545 .
O18 Nd2 C66 O13 -97.9(6) . .
O9 Nd2 C66 O13 -26.0(6) 1_545 .
O3W Nd2 C66 O13 89.8(10) . .
O14 Nd2 C66 O13 -172.9(10) . .
C71 Nd2 C66 O13 -96.5(6) . .
C58 Nd2 C66 O13 -0.5(6) 1_545 .
O15 Nd2 C66 C63 39(6) . .
O4W Nd2 C66 C63 116(6) . .
O17 Nd2 C66 C63 -166(6) . .
O10 Nd2 C66 C63 -43(6) 1_545 .
O13 Nd2 C66 C63 -69(6) . .
O18 Nd2 C66 C63 -167(6) . .
O9 Nd2 C66 C63 -95(6) 1_545 .
O3W Nd2 C66 C63 21(7) . .
O14 Nd2 C66 C63 118(6) . .
C71 Nd2 C66 C63 -165(6) . .
C58 Nd2 C66 C63 -69(6) 1_545 .
O16 C67 C68 C70 178.4(11) . .
O15 C67 C68 C70 3.5(15) . .
O16 C67 C68 C69 -0.3(16) . .
O15 C67 C68 C69 -175.1(10) . .
C70 C68 C69 C46 -7.5(17) . 1_455
C67 C68 C69 C46 171.2(11) . 1_455
C69 C68 C70 C45 4.4(16) . 1_455
C67 C68 C70 C45 -174.3(10) . 1_455
O15 Nd2 C71 O18 -83.5(11) . .
O4W Nd2 C71 O18 -78.1(7) . .
O17 Nd2 C71 O18 -177.1(11) . .
O10 Nd2 C71 O18 71.8(8) 1_545 .
O13 Nd2 C71 O18 155.3(6) . .
O9 Nd2 C71 O18 88.6(7) 1_545 .
O3W Nd2 C71 O18 0.1(7) . .
O14 Nd2 C71 O18 -153.7(6) . .
C58 Nd2 C71 O18 80.1(7) 1_545 .
C66 Nd2 C71 O18 -177.7(6) . .
O15 Nd2 C71 O17 93.6(12) . .
O4W Nd2 C71 O17 98.9(7) . .
O10 Nd2 C71 O17 -111.1(6) 1_545 .
O13 Nd2 C71 O17 -27.6(7) . .
O18 Nd2 C71 O17 177.1(11) . .
O9 Nd2 C71 O17 -94.4(7) 1_545 .
O3W Nd2 C71 O17 177.2(6) . .
O14 Nd2 C71 O17 23.3(7) . .
C58 Nd2 C71 O17 -102.8(6) 1_545 .
C66 Nd2 C71 O17 -0.6(7) . .
O15 Nd2 C71 C72 -154(20) . .
O4W Nd2 C71 C72 -149(20) . .
O17 Nd2 C71 C72 113(20) . .
O10 Nd2 C71 C72 1(20) 1_545 .
O13 Nd2 C71 C72 85(20) . .
O18 Nd2 C71 C72 -70(20) . .
O9 Nd2 C71 C72 18(20) 1_545 .
O3W Nd2 C71 C72 -70(20) . .
O14 Nd2 C71 C72 136(20) . .
C58 Nd2 C71 C72 10(20) 1_545 .
C66 Nd2 C71 C72 112(20) . .
O18 C71 C72 C73 -170.7(11) . .
O17 C71 C72 C73 8.4(17) . .
Nd2 C71 C72 C73 -102(20) . .
O18 C71 C72 C74 9.1(17) . .
O17 C71 C72 C74 -171.9(11) . .
Nd2 C71 C72 C74 78(20) . .
C74 C72 C73 C74 -1(2) . 2_656
C71 C72 C73 C74 178.9(10) . 2_656
C73 C72 C74 C73 1(2) . 2_656
C71 C72 C74 C73 -178.9(11) . 2_656
O20 C75 C76 C78 178.6(11) . 2_566
O19 C75 C76 C78 -1.0(18) . 2_566
O20 C75 C76 C77 -0.8(17) . .
O19 C75 C76 C77 179.6(12) . .
C78 C76 C77 C78 -2.3(18) 2_566 .
C75 C76 C77 C78 177.1(11) . .
C76 C77 C78 C76 2.4(19) . 2_566
O2 C39 O1 Nd1 7.7(11) . .
C40 C39 O1 Nd1 -170.7(9) . .
O3 Nd1 O1 C39 -81.3(7) . .
O7 Nd1 O1 C39 139.4(7) . .
O2 Nd1 O1 C39 -4.5(7) . .
O11 Nd1 O1 C39 -131.9(7) . .
O6 Nd1 O1 C39 -16.3(8) . .
O2W Nd1 O1 C39 -153.4(7) . .
O5 Nd1 O1 C39 51.8(8) . .
O1W Nd1 O1 C39 76.8(7) . .
C47 Nd1 O1 C39 12.9(9) . .
O1 C39 O2 Nd1 -8.1(12) . .
C40 C39 O2 Nd1 170.2(9) . .
O3 Nd1 O2 C39 98.5(7) . .
O7 Nd1 O2 C39 -57.3(8) . .
O11 Nd1 O2 C39 144.2(6) . .
O1 Nd1 O2 C39 4.3(6) . .
O6 Nd1 O2 C39 174.4(7) . .
O2W Nd1 O2 C39 38.1(7) . .
O5 Nd1 O2 C39 -141.3(7) . .
O1W Nd1 O2 C39 -73.8(7) . .
C47 Nd1 O2 C39 -164.4(7) . .
O4 C43 O3 Nd1 71.9(17) . .
C44 C43 O3 Nd1 -107.0(12) . .
O7 Nd1 O3 C43 -17.9(14) . .
O2 Nd1 O3 C43 -173.4(12) . .
O11 Nd1 O3 C43 35.5(12) . .
O1 Nd1 O3 C43 -119.5(12) . .
O6 Nd1 O3 C43 110.3(12) . .
O2W Nd1 O3 C43 -47.3(12) . .
O5 Nd1 O3 C43 95.5(12) . .
O1W Nd1 O3 C43 -159.7(11) . .
C39 Nd1 O3 C43 -145.9(12) . .
C47 Nd1 O3 C43 101.5(12) . .
O6 C47 O5 Nd1 8.3(9) . .
C48 C47 O5 Nd1 -172.7(7) . .
O3 Nd1 O5 C47 13.9(6) . .
O7 Nd1 O5 C47 156.4(5) . .
O2 Nd1 O5 C47 -65.2(5) . .
O11 Nd1 O5 C47 74.1(5) . .
O1 Nd1 O5 C47 -107.9(6) . .
O6 Nd1 O5 C47 -4.6(5) . .
O2W Nd1 O5 C47 115.7(6) . .
O1W Nd1 O5 C47 -132.6(6) . .
C39 Nd1 O5 C47 -84.4(6) . .
O5 C47 O6 Nd1 -8.5(9) . .
C48 C47 O6 Nd1 172.5(7) . .
O3 Nd1 O6 C47 -158.7(6) . .
O7 Nd1 O6 C47 -18.9(7) . .
O2 Nd1 O6 C47 120.5(6) . .
O11 Nd1 O6 C47 -79.7(6) . .
O1 Nd1 O6 C47 130.4(6) . .
O2W Nd1 O6 C47 -125.8(6) . .
O5 Nd1 O6 C47 4.8(5) . .
O1W Nd1 O6 C47 55.4(6) . .
C39 Nd1 O6 C47 123.1(6) . .
O8 C51 O7 Nd1 -43(2) . .
C52 C51 O7 Nd1 135.2(9) . .
O3 Nd1 O7 C51 -143.1(11) . .
O2 Nd1 O7 C51 -0.8(14) . .
O11 Nd1 O7 C51 165.1(12) . .
O1 Nd1 O7 C51 -47.2(12) . .
O6 Nd1 O7 C51 108.1(12) . .
O2W Nd1 O7 C51 -113.8(12) . .
O5 Nd1 O7 C51 89.8(12) . .
O1W Nd1 O7 C51 15.9(12) . .
C39 Nd1 O7 C51 -27.6(13) . .
C47 Nd1 O7 C51 100.0(12) . .
O10 C58 O9 Nd2 -1.8(11) . 1_565
C55 C58 O9 Nd2 179.1(9) . 1_565
O9 C58 O10 Nd2 1.9(11) . 1_565
C55 C58 O10 Nd2 -179.0(9) . 1_565
O12 C59 O11 Nd1 5.4(16) . .
C60 C59 O11 Nd1 -174.1(6) . .
O3 Nd1 O11 C59 -96.9(10) . .
O7 Nd1 O11 C59 51.0(9) . .
O2 Nd1 O11 C59 -143.2(9) . .
O1 Nd1 O11 C59 -43.8(11) . .
O6 Nd1 O11 C59 -173.7(10) . .
O2W Nd1 O11 C59 -23.0(9) . .
O5 Nd1 O11 C59 133.6(10) . .
O1W Nd1 O11 C59 95.1(10) . .
C39 Nd1 O11 C59 -100.3(11) . .
C47 Nd1 O11 C59 160.1(10) . .
O14 C66 O13 Nd2 -7.1(10) . .
C63 C66 O13 Nd2 173.2(8) . .
O15 Nd2 O13 C66 -68.8(6) . .
O4W Nd2 O13 C66 5.8(7) . .
O17 Nd2 O13 C66 79.2(6) . .
O10 Nd2 O13 C66 -153.5(6) 1_545 .
O18 Nd2 O13 C66 105.4(6) . .
O9 Nd2 O13 C66 153.5(6) 1_545 .
O3W Nd2 O13 C66 -139.7(6) . .
O14 Nd2 O13 C66 3.8(5) . .
C71 Nd2 O13 C66 91.4(6) . .
C58 Nd2 O13 C66 179.5(6) 1_545 .
O13 C66 O14 Nd2 6.7(10) . .
C63 C66 O14 Nd2 -173.7(8) . .
O15 Nd2 O14 C66 93.8(6) . .
O4W Nd2 O14 C66 177.6(7) . .
O17 Nd2 O14 C66 -98.2(6) . .
O10 Nd2 O14 C66 22.4(7) 1_545 .
O13 Nd2 O14 C66 -4.0(6) . .
O18 Nd2 O14 C66 -122.3(6) . .
O9 Nd2 O14 C66 -38.1(7) 1_545 .
O3W Nd2 O14 C66 135.1(8) . .
C71 Nd2 O14 C66 -109.0(7) . .
C58 Nd2 O14 C66 -9.1(7) 1_545 .
O16 C67 O15 Nd2 28(4) . .
C68 C67 O15 Nd2 -157(2) . .
O4W Nd2 O15 C67 92(3) . .
O17 Nd2 O15 C67 151(3) . .
O10 Nd2 O15 C67 -61(3) 1_545 .
O13 Nd2 O15 C67 -138(3) . .
O18 Nd2 O15 C67 49(3) . .
O9 Nd2 O15 C67 -73(3) 1_545 .
O3W Nd2 O15 C67 11(3) . .
O14 Nd2 O15 C67 172(3) . .
C71 Nd2 O15 C67 97(3) . .
C58 Nd2 O15 C67 -66(3) 1_545 .
C66 Nd2 O15 C67 -163(3) . .
O18 C71 O17 Nd2 3.0(12) . .
C72 C71 O17 Nd2 -175.9(10) . .
O15 Nd2 O17 C71 -135.2(7) . .
O4W Nd2 O17 C71 -75.7(7) . .
O10 Nd2 O17 C71 84.9(7) 1_545 .
O13 Nd2 O17 C71 153.6(7) . .
O18 Nd2 O17 C71 -1.6(6) . .
O9 Nd2 O17 C71 76.3(7) 1_545 .
O3W Nd2 O17 C71 -3.3(7) . .
O14 Nd2 O17 C71 -156.1(7) . .
C58 Nd2 O17 C71 79.8(7) 1_545 .
C66 Nd2 O17 C71 179.4(7) . .
O17 C71 O18 Nd2 -3.0(11) . .
C72 C71 O18 Nd2 176.1(9) . .
O15 Nd2 O18 C71 138.6(7) . .
O4W Nd2 O18 C71 94.4(7) . .
O17 Nd2 O18 C71 1.7(6) . .
O10 Nd2 O18 C71 -118.2(7) 1_545 .
O13 Nd2 O18 C71 -31.6(8) . .
O9 Nd2 O18 C71 -81.6(7) 1_545 .
O3W Nd2 O18 C71 -179.9(8) . .
O14 Nd2 O18 C71 31.1(8) . .
C58 Nd2 O18 C71 -100.0(7) 1_545 .
C66 Nd2 O18 C71 3.0(8) . .
N2 C1 N1 C2 2.3(15) . .
N2 C1 N1 C38 -176.7(11) . .
C3 C2 N1 C1 -0.9(17) . .
C3 C2 N1 C38 178.1(13) . .
C35 C38 N1 C1 75.0(15) . .
C35 C38 N1 C2 -103.8(15) . .
N1 C1 N2 C3 -2.8(15) . .
N1 C1 N2 C4 179.1(11) . .
C2 C3 N2 C1 2.2(17) . .
C2 C3 N2 C4 -179.8(12) . .
N3 C4 N2 C1 -14.7(16) . .
C5 C4 N2 C1 168.7(12) . .
N3 C4 N2 C3 167.6(13) . .
C5 C4 N2 C3 -9(2) . .
C7 C8 N3 C4 -0.6(16) . .
N4 C8 N3 C4 -176.6(9) . .
N2 C4 N3 C8 -178.6(9) . .
C5 C4 N3 C8 -2.0(16) . .
N5 C9 N4 C10 0.5(11) . .
N5 C9 N4 C8 -176.6(9) . .
C11 C10 N4 C9 -0.2(12) . .
C11 C10 N4 C8 176.8(10) . .
N3 C8 N4 C9 15.3(14) . .
C7 C8 N4 C9 -160.8(10) . .
N3 C8 N4 C10 -161.2(10) . .
C7 C8 N4 C10 22.7(16) . .
N4 C9 N5 C11 -0.5(12) . .
N4 C9 N5 C12 178.5(9) . .
C10 C11 N5 C9 0.4(13) . .
C10 C11 N5 C12 -178.6(10) . .
C13 C12 N5 C9 -107.0(12) . .
C13 C12 N5 C11 71.9(13) . .
N7 C20 N6 C21 -1.5(12) . .
N7 C20 N6 C19 176.3(9) . .
C22 C21 N6 C20 1.3(12) . .
C22 C21 N6 C19 -176.4(10) . .
C16 C19 N6 C20 -74.5(13) . .
C16 C19 N6 C21 102.8(12) . .
N6 C20 N7 C22 1.2(12) . .
N6 C20 N7 C23 177.4(9) . .
C21 C22 N7 C20 -0.4(12) . .
C21 C22 N7 C23 -176.4(9) . .
N8 C23 N7 C20 14.9(13) . .
C24 C23 N7 C20 -166.3(10) . .
N8 C23 N7 C22 -169.6(9) . .
C24 C23 N7 C22 9.2(16) . .
C26 C27 N8 C23 -3.7(15) . .
N9 C27 N8 C23 -178.4(8) . .
C24 C23 N8 C27 4.4(14) . .
N7 C23 N8 C27 -176.8(8) . .
N10 C28 N9 C29 -0.8(13) . .
N10 C28 N9 C27 179.0(10) . .
C30 C29 N9 C28 0.6(13) . .
C30 C29 N9 C27 -179.2(10) . .
N8 C27 N9 C28 -22.0(14) . .
C26 C27 N9 C28 163.1(11) . .
N8 C27 N9 C29 157.7(10) . .
C26 C27 N9 C29 -17.2(17) . .
N9 C28 N10 C30 0.6(13) . .
N9 C28 N10 C31 178.9(10) . .
C29 C30 N10 C28 -0.3(14) . .
C29 C30 N10 C31 -178.5(11) . .
C32 C31 N10 C28 108.1(14) . .
C32 C31 N10 C30 -73.9(15) . .
