#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:25:49 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/29/7002929.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_7002929
loop_
_publ_author_name
'Ke, Hongshan'
'Zhao, Lang'
'Xu, Gong-Feng'
'Guo, Yun-Nan'
'Tang, Jinkui'
'Zhang, Xi-Yan'
'Zhang, Hong-Jie'
_publ_section_title
;
 Templated assembly of μ5-CO32− decanuclear praseodymium and
 neodymium clusters through spontaneous fixation of atmospheric carbon
 dioxide
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10609
_journal_page_last               10613
_journal_paper_doi               10.1039/b918772c
_journal_year                    2009
_chemical_formula_sum            'C90 H130 N4 Nd10 O66'
_chemical_formula_weight         3766.38
_chemical_name_common            1
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7032(9)
_cell_length_b                   26.5462(13)
_cell_length_c                   26.6553(14)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    197(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.45
_cell_volume                     12526.7(11)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      197(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            79459
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.162
_exptl_absorpt_correction_T_max  0.7319
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             7304
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.511
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         12327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+98.7658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                10014
_reflns_number_total             12327
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918772c.txt
_cod_data_source_block           Nd10
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7002929
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.72221(2) 0.190544(15) 0.856279(14) 0.02260(10) Uani 1 1 d . . .
Nd2 Nd 0.94233(2) 0.193966(16) 0.825682(15) 0.02793(11) Uani 1 1 d . . .
Nd3 Nd 0.72926(2) 0.091031(14) 0.976979(14) 0.02196(10) Uani 1 1 d . . .
Nd4 Nd 0.99523(2) 0.051040(16) 0.879864(14) 0.02552(11) Uani 1 1 d . . .
Nd5 Nd 0.91974(2) 0.032976(13) 1.017899(13) 0.01740(9) Uani 1 1 d . . .
N1 N 0.6979(3) 0.2843(2) 0.8316(2) 0.0270(14) Uani 1 1 d . . .
N2 N 0.9831(3) 0.1106(2) 1.0541(2) 0.0244(13) Uani 1 1 d . . .
O1 O 0.8346(3) 0.23966(19) 0.86105(19) 0.0279(11) Uani 1 1 d . . .
O2 O 0.9601(3) 0.2477(2) 0.9099(2) 0.0344(12) Uani 1 1 d . . .
O3 O 0.7264(3) 0.2194(2) 0.76213(19) 0.0345(13) Uani 1 1 d . . .
H3H H 0.7607 0.2047 0.7390 0.041 Uiso 1 1 calc R . .
O4 O 0.5928(3) 0.2064(2) 0.82266(19) 0.0294(12) Uani 1 1 d . . .
H4H H 0.5586 0.1795 0.8168 0.035 Uiso 1 1 calc R . .
O5 O 0.5741(4) 0.3628(2) 0.8100(2) 0.0469(16) Uani 1 1 d . . .
H5H H 0.5386 0.3790 0.7966 0.070 Uiso 1 1 calc R . .
O6 O 0.8259(3) 0.09616(18) 1.04056(18) 0.0252(11) Uani 1 1 d . . .
O7 O 0.6913(3) 0.1122(2) 1.0736(2) 0.0349(13) Uani 1 1 d . . .
O8 O 1.0952(4) 0.1939(2) 1.0404(3) 0.0481(17) Uani 1 1 d . . .
H8H H 1.1277 0.2157 1.0479 0.072 Uiso 1 1 calc R . .
O9 O 1.0319(3) 0.05732(17) 0.96806(17) 0.0204(10) Uani 1 1 d . . .
O10 O 0.9564(3) -0.01439(17) 0.93935(17) 0.0199(10) Uani 1 1 d . . .
O11 O 0.7024(3) 0.23439(19) 0.93493(19) 0.0297(12) Uani 1 1 d . . .
O12 O 0.7224(3) 0.1795(2) 0.99611(19) 0.0329(12) Uani 1 1 d . . .
O13 O 0.8268(3) 0.1522(2) 0.80412(18) 0.0302(12) Uani 1 1 d . . .
O14 O 0.7176(3) 0.1133(2) 0.8012(2) 0.0362(13) Uani 1 1 d . . .
O15 O 0.6431(3) 0.13300(19) 0.90679(19) 0.0284(11) Uani 1 1 d . . .
O16 O 0.5900(3) 0.1063(2) 0.9762(2) 0.0415(15) Uani 1 1 d . . .
O17 O 1.0058(3) 0.1630(2) 0.7454(2) 0.0392(14) Uani 1 1 d . . .
O18 O 0.9798(3) 0.1045(2) 0.80111(18) 0.0325(12) Uani 1 1 d . . .
O19 O 0.9710(3) 0.2804(2) 0.7976(2) 0.0421(14) Uani 1 1 d . . .
O20 O 0.8759(3) 0.2448(2) 0.7558(2) 0.0431(15) Uani 1 1 d . . .
O21 O 1.0703(3) 0.1882(2) 0.8496(2) 0.0428(15) Uani 1 1 d . . .
O22 O 1.0969(3) 0.1120(2) 0.8794(2) 0.0409(14) Uani 1 1 d . . .
O23 O 0.7285(3) 0.0331(2) 0.9037(2) 0.0336(13) Uani 1 1 d . . .
H23 H 0.7761 0.0205 0.8931 0.040 Uiso 1 1 calc R . .
O24 O 0.6715(3) 0.0142(2) 1.0144(2) 0.0380(14) Uani 1 1 d . . .
O25 O 0.7926(3) 0.00093(19) 1.00437(19) 0.0283(11) Uani 1 1 d . . .
O26 O 0.9459(4) -0.0111(3) 0.8140(2) 0.0537(18) Uani 1 1 d . . .
O27 O 0.8575(3) 0.0334(2) 0.84976(19) 0.0314(12) Uani 1 1 d . . .
O28 O 0.9246(3) 0.13277(18) 0.89391(18) 0.0227(10) Uani 1 1 d . . .
O29 O 0.8015(3) 0.14126(18) 0.91351(18) 0.0248(11) Uani 1 1 d . . .
O30 O 0.8672(3) 0.07892(18) 0.94466(18) 0.0235(10) Uani 1 1 d . . .
O31 O 0.8953(3) 0.0094(2) 1.10413(18) 0.0299(12) Uani 1 1 d . . .
O32 O 0.8986(4) -0.0218(3) 1.1798(2) 0.060(2) Uani 1 1 d . . .
O33 O -0.0032(12) 0.9285(4) 0.7435(6) 0.204(10) Uani 1 1 d . . .
H33 H -0.0203 0.9541 0.7582 0.306 Uiso 1 1 calc R . .
C1 C 0.8460(4) 0.2831(3) 0.8840(3) 0.0278(16) Uani 1 1 d . . .
C2 C 0.7974(4) 0.3245(3) 0.8796(3) 0.0293(17) Uani 1 1 d . . .
C3 C 0.8157(5) 0.3698(3) 0.9042(3) 0.0353(18) Uani 1 1 d . . .
H3 H 0.7832 0.3981 0.9006 0.042 Uiso 1 1 calc R . .
C4 C 0.8791(5) 0.3741(3) 0.9331(4) 0.041(2) Uani 1 1 d . . .
H4 H 0.8893 0.4047 0.9503 0.049 Uiso 1 1 calc R . .
C5 C 0.9291(5) 0.3332(3) 0.9373(3) 0.0349(18) Uani 1 1 d . . .
H5 H 0.9733 0.3357 0.9575 0.042 Uiso 1 1 calc R . .
C6 C 0.9131(4) 0.2896(3) 0.9119(3) 0.0310(17) Uani 1 1 d . . .
C7 C 1.0145(6) 0.2416(4) 0.9489(4) 0.056(3) Uani 1 1 d . . .
H7A H 1.0061 0.2673 0.9748 0.085 Uiso 1 1 calc R . .
H7B H 1.0654 0.2454 0.9350 0.085 Uiso 1 1 calc R . .
H7C H 1.0092 0.2081 0.9638 0.085 Uiso 1 1 calc R . .
C8 C 0.7321(4) 0.3234(3) 0.8462(3) 0.0298(17) Uani 1 1 d . . .
H8 H 0.7137 0.3548 0.8345 0.036 Uiso 1 1 calc R . .
C9 C 0.6398(5) 0.2858(3) 0.7922(3) 0.0324(17) Uani 1 1 d . . .
C10 C 0.6749(5) 0.2581(3) 0.7469(3) 0.039(2) Uani 1 1 d . . .
H9B H 0.6341 0.2429 0.7265 0.046 Uiso 1 1 calc R . .
H9C H 0.7020 0.2827 0.7256 0.046 Uiso 1 1 calc R . .
C11 C 0.5718(5) 0.2571(3) 0.8126(3) 0.0331(18) Uani 1 1 d . . .
H11A H 0.5537 0.2733 0.8438 0.040 Uiso 1 1 calc R . .
H11B H 0.5302 0.2578 0.7878 0.040 Uiso 1 1 calc R . .
C12 C 0.6147(5) 0.3371(3) 0.7729(3) 0.042(2) Uani 1 1 d . . .
H12A H 0.6595 0.3571 0.7631 0.050 Uiso 1 1 calc R . .
H12B H 0.5825 0.3327 0.7428 0.050 Uiso 1 1 calc R . .
C13 C 0.8209(4) 0.1301(3) 1.0760(3) 0.0274(16) Uani 1 1 d . . .
C14 C 0.8820(5) 0.1567(3) 1.0950(3) 0.0331(18) Uani 1 1 d . . .
C15 C 0.8702(5) 0.1970(3) 1.1285(3) 0.042(2) Uani 1 1 d . . .
H15 H 0.9122 0.2159 1.1403 0.051 Uiso 1 1 calc R . .
C16 C 0.7984(5) 0.2094(4) 1.1446(3) 0.045(2) Uani 1 1 d . . .
H16 H 0.7908 0.2371 1.1667 0.054 Uiso 1 1 calc R . .
C17 C 0.7363(5) 0.1805(4) 1.1278(3) 0.044(2) Uani 1 1 d . . .
H17 H 0.6869 0.1878 1.1396 0.052 Uiso 1 1 calc R . .
C18 C 0.7475(5) 0.1423(3) 1.0946(3) 0.0331(18) Uani 1 1 d . . .
C19 C 0.6175(5) 0.1165(5) 1.0945(4) 0.068(3) Uani 1 1 d . . .
H19A H 0.6214 0.1245 1.1303 0.102 Uiso 1 1 calc R . .
H19B H 0.5904 0.0846 1.0903 0.102 Uiso 1 1 calc R . .
H19C H 0.5899 0.1435 1.0773 0.102 Uiso 1 1 calc R . .
C20 C 0.9600(5) 0.1473(3) 1.0810(3) 0.0343(18) Uani 1 1 d . . .
H20A H 0.9969 0.1703 1.0929 0.041 Uiso 1 1 calc R . .
C21 C 1.0650(4) 0.1046(3) 1.0448(3) 0.0251(15) Uani 1 1 d . . .
C22 C 1.0744(4) 0.0984(3) 0.9875(3) 0.0249(15) Uani 1 1 d . . .
H22A H 1.0580 0.1298 0.9707 0.030 Uiso 1 1 calc R . .
H22B H 1.1285 0.0931 0.9797 0.030 Uiso 1 1 calc R . .
C23 C 1.1146(5) 0.1473(3) 1.0632(3) 0.0333(18) Uani 1 1 d . . .
H23A H 1.1093 0.1504 1.1001 0.040 Uiso 1 1 calc R . .
H23B H 1.1680 0.1394 1.0557 0.040 Uiso 1 1 calc R . .
C24 C 0.9113(4) -0.0568(2) 0.9271(3) 0.0229(15) Uani 1 1 d . . .
H24A H 0.9148 -0.0631 0.8906 0.027 Uiso 1 1 calc R . .
H24B H 0.8579 -0.0492 0.9351 0.027 Uiso 1 1 calc R . .
C25 C 0.7259(4) 0.2230(3) 0.9786(3) 0.0287(16) Uani 1 1 d . . .
C26 C 0.7587(7) 0.2640(4) 1.0106(4) 0.057(3) Uani 1 1 d . . .
H26D H 0.7742 0.2499 1.0430 0.085 Uiso 1 1 calc R . .
H26B H 0.7207 0.2902 1.0160 0.085 Uiso 1 1 calc R . .
H26C H 0.8028 0.2786 0.9937 0.085 Uiso 1 1 calc R . .
C27 C 0.7819(5) 0.1204(3) 0.7837(3) 0.0316(18) Uani 1 1 d . . .
C28 C 0.8084(6) 0.0936(3) 0.7375(3) 0.045(2) Uani 1 1 d . . .
H28A H 0.8273 0.0601 0.7466 0.067 Uiso 1 1 calc R . .
H28B H 0.8490 0.1130 0.7217 0.067 Uiso 1 1 calc R . .
H28C H 0.7662 0.0901 0.7140 0.067 Uiso 1 1 calc R . .
C29 C 0.5864(4) 0.1304(3) 0.9363(3) 0.0309(17) Uani 1 1 d . . .
C30 C 0.5149(5) 0.1571(5) 0.9218(4) 0.058(3) Uani 1 1 d . . .
H30A H 0.4897 0.1383 0.8949 0.087 Uiso 1 1 calc R . .
H30B H 0.5269 0.1911 0.9100 0.087 Uiso 1 1 calc R . .
H30C H 0.4814 0.1592 0.9509 0.087 Uiso 1 1 calc R . .
C31 C 1.0070(4) 0.1174(3) 0.7587(3) 0.0321(18) Uani 1 1 d . . .
C32 C 1.0386(5) 0.0779(3) 0.7247(3) 0.042(2) Uani 1 1 d . . .
H32A H 1.0350 0.0449 0.7410 0.080 Uiso 1 1 calc R . .
H32B H 1.0917 0.0855 0.7175 0.080 Uiso 1 1 calc R . .
H32C H 1.0099 0.0775 0.6933 0.080 Uiso 1 1 calc R . .
C33 C 0.9116(5) 0.2836(4) 0.7701(3) 0.044(2) Uani 1 1 d . . .
C34 C 0.8847(7) 0.3357(4) 0.7561(4) 0.057(3) Uani 1 1 d . . .
H34A H 0.9190 0.3609 0.7703 0.080 Uiso 1 1 calc R . .
H34B H 0.8337 0.3410 0.7694 0.080 Uiso 1 1 calc R . .
H34C H 0.8838 0.3390 0.7195 0.080 Uiso 1 1 calc R . .
C35 C 1.1158(4) 0.1541(3) 0.8638(3) 0.0307(17) Uani 1 1 d . . .
C36 C 1.1970(5) 0.1665(4) 0.8617(4) 0.049(3) Uani 1 1 d . . .
H36A H 1.2265 0.1376 0.8736 0.074 Uiso 1 1 calc R . .
H36B H 1.2072 0.1958 0.8831 0.074 Uiso 1 1 calc R . .
H36C H 1.2112 0.1743 0.8270 0.074 Uiso 1 1 calc R . .
C37 C 0.6642(5) 0.0170(3) 0.8761(4) 0.043(2) Uani 1 1 d . . .
H37A H 0.6803 -0.0058 0.8492 0.065 Uiso 1 1 calc R . .
H37B H 0.6388 0.0463 0.8615 0.065 Uiso 1 1 calc R . .
H37C H 0.6293 -0.0007 0.8985 0.065 Uiso 1 1 calc R . .
C38 C 0.7282(4) -0.0121(3) 1.0212(3) 0.0299(17) Uani 1 1 d . . .
C39 C 0.7225(5) -0.0607(3) 1.0497(4) 0.053(3) Uani 1 1 d . . .
H39A H 0.7418 -0.0883 1.0290 0.080 Uiso 1 1 calc R . .
H39B H 0.6695 -0.0672 1.0582 0.080 Uiso 1 1 calc R . .
H39C H 0.7523 -0.0583 1.0806 0.080 Uiso 1 1 calc R . .
C40 C 0.8771(5) -0.0002(3) 0.8201(3) 0.039(2) Uani 1 1 d . . .
C41 C 0.8177(7) -0.0285(3) 0.7909(4) 0.055(3) Uani 1 1 d . . .
H41A H 0.8104 -0.0123 0.7582 0.083 Uiso 1 1 calc R . .
H41B H 0.7701 -0.0282 0.8095 0.083 Uiso 1 1 calc R . .
H41C H 0.8342 -0.0634 0.7859 0.083 Uiso 1 1 calc R . .
C42 C 0.8648(4) 0.1185(3) 0.9172(2) 0.0210(14) Uani 1 1 d . . .
C43 C 0.8679(5) 0.0054(3) 1.1485(3) 0.039(2) Uani 1 1 d . . .
C44 C 0.7969(7) 0.0332(5) 1.1608(4) 0.085(5) Uani 1 1 d . . .
H44A H 0.7830 0.0267 1.1958 0.128 Uiso 1 1 calc R . .
H44B H 0.7561 0.0218 1.1387 0.128 Uiso 1 1 calc R . .
H44C H 0.8049 0.0694 1.1561 0.128 Uiso 1 1 calc R . .
C45 C 0.0187(12) 0.9414(6) 0.6958(6) 0.123(7) Uani 1 1 d . . .
H45A H -0.0211 0.9614 0.6799 0.184 Uiso 1 1 calc R . .
H45B H 0.0275 0.9108 0.6762 0.184 Uiso 1 1 calc R . .
H45C H 0.0653 0.9612 0.6974 0.184 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O1 Nd1 O11 79.14(18) . . ?
O1 Nd1 O29 77.32(17) . . ?
O11 Nd1 O29 78.51(17) . . ?
O1 Nd1 O15 141.50(17) . . ?
O11 Nd1 O15 75.15(17) . . ?
O29 Nd1 O15 69.87(16) . . ?
O1 Nd1 O4 133.89(17) . . ?
O11 Nd1 O4 95.56(17) . . ?
O29 Nd1 O4 147.07(17) . . ?
O15 Nd1 O4 77.27(16) . . ?
O1 Nd1 O14 120.18(18) . . ?
O11 Nd1 O14 152.75(18) . . ?
O29 Nd1 O14 86.93(17) . . ?
O15 Nd1 O14 78.25(18) . . ?
O4 Nd1 O14 84.21(18) . . ?
O1 Nd1 O13 68.78(18) . . ?
O11 Nd1 O13 140.75(18) . . ?
O29 Nd1 O13 73.02(16) . . ?
O15 Nd1 O13 117.76(17) . . ?
O4 Nd1 O13 122.87(17) . . ?
O14 Nd1 O13 51.45(18) . . ?
O1 Nd1 N1 68.23(19) . . ?
O11 Nd1 N1 74.69(18) . . ?
O29 Nd1 N1 139.46(19) . . ?
O15 Nd1 N1 129.28(17) . . ?
O4 Nd1 N1 66.24(19) . . ?
O14 Nd1 N1 128.57(19) . . ?
O13 Nd1 N1 111.47(18) . . ?
O1 Nd1 O3 82.41(18) . . ?
O11 Nd1 O3 133.72(17) . . ?
O29 Nd1 O3 137.26(16) . . ?
O15 Nd1 O3 135.81(18) . . ?
O4 Nd1 O3 68.48(17) . . ?
O14 Nd1 O3 71.45(18) . . ?
O13 Nd1 O3 64.61(16) . . ?
N1 Nd1 O3 59.06(18) . . ?
O21 Nd2 O13 148.72(19) . . ?
O21 Nd2 O1 132.6(2) . . ?
O13 Nd2 O1 69.92(17) . . ?
O21 Nd2 O28 83.13(19) . . ?
O13 Nd2 O28 76.27(16) . . ?
O1 Nd2 O28 86.72(16) . . ?
O21 Nd2 O19 86.8(2) . . ?
O13 Nd2 O19 122.21(19) . . ?
O1 Nd2 O19 79.40(18) . . ?
O28 Nd2 O19 149.93(18) . . ?
O21 Nd2 O18 76.0(2) . . ?
O13 Nd2 O18 74.33(17) . . ?
O1 Nd2 O18 139.69(17) . . ?
O28 Nd2 O18 66.94(16) . . ?
O19 Nd2 O18 137.27(18) . . ?
O21 Nd2 O17 77.4(2) . . ?
O13 Nd2 O17 91.47(19) . . ?
O1 Nd2 O17 145.58(18) . . ?
O28 Nd2 O17 117.62(17) . . ?
O19 Nd2 O17 87.41(19) . . ?
O18 Nd2 O17 50.99(17) . . ?
O21 Nd2 O20 131.8(2) . . ?
O13 Nd2 O20 71.33(19) . . ?
O1 Nd2 O20 70.38(18) . . ?
O28 Nd2 O20 145.09(18) . . ?
O19 Nd2 O20 52.3(2) . . ?
O18 Nd2 O20 114.79(19) . . ?
O17 Nd2 O20 76.36(18) . . ?
O21 Nd2 O2 72.27(19) . . ?
O13 Nd2 O2 123.21(17) . . ?
O1 Nd2 O2 60.34(17) . . ?
O28 Nd2 O2 75.33(17) . . ?
O19 Nd2 O2 74.62(19) . . ?
O18 Nd2 O2 132.86(16) . . ?
O17 Nd2 O2 145.32(19) . . ?
O20 Nd2 O2 112.34(19) . . ?
O21 Nd2 C31 75.2(2) . . ?
O13 Nd2 C31 82.4(2) . . ?
O1 Nd2 C31 151.7(2) . . ?
O28 Nd2 C31 92.43(19) . . ?
O19 Nd2 C31 112.3(2) . . ?
O18 Nd2 C31 25.65(19) . . ?
O17 Nd2 C31 25.34(19) . . ?
O20 Nd2 C31 95.8(2) . . ?
O2 Nd2 C31 146.31(19) . . ?
O12 Nd3 O6 80.32(17) . . ?
O12 Nd3 O23 140.34(18) . . ?
O6 Nd3 O23 126.21(16) . . ?
O12 Nd3 O24 133.96(19) . . ?
O6 Nd3 O24 93.24(18) . . ?
O23 Nd3 O24 78.8(2) . . ?
O12 Nd3 O16 78.1(2) . . ?
O6 Nd3 O16 134.20(18) . . ?
O23 Nd3 O16 95.0(2) . . ?
O24 Nd3 O16 74.40(18) . . ?
O12 Nd3 O29 69.48(17) . . ?
O6 Nd3 O29 94.71(17) . . ?
O23 Nd3 O29 78.54(18) . . ?
O24 Nd3 O29 156.33(18) . . ?
O16 Nd3 O29 114.32(17) . . ?
O12 Nd3 O30 103.74(17) . . ?
O6 Nd3 O30 64.86(16) . . ?
O23 Nd3 O30 70.69(16) . . ?
O24 Nd3 O30 114.55(16) . . ?
O16 Nd3 O30 160.13(17) . . ?
O29 Nd3 O30 50.55(15) . . ?
O12 Nd3 O15 73.21(17) . . ?
O6 Nd3 O15 151.38(16) . . ?
O23 Nd3 O15 72.73(16) . . ?
O24 Nd3 O15 112.90(17) . . ?
O16 Nd3 O15 50.19(17) . . ?
O29 Nd3 O15 66.10(16) . . ?
O30 Nd3 O15 110.86(15) . . ?
O12 Nd3 O7 65.52(18) . . ?
O6 Nd3 O7 59.91(16) . . ?
O23 Nd3 O7 150.48(18) . . ?
O24 Nd3 O7 71.86(19) . . ?
O16 Nd3 O7 74.39(18) . . ?
O29 Nd3 O7 130.98(17) . . ?
O30 Nd3 O7 124.71(15) . . ?
O15 Nd3 O7 115.97(16) . . ?
O12 Nd3 O25 144.68(17) . . ?
O6 Nd3 O25 64.64(16) . . ?
O23 Nd3 O25 70.84(17) . . ?
O24 Nd3 O25 49.20(16) . . ?
O16 Nd3 O25 123.20(17) . . ?
O29 Nd3 O25 115.80(15) . . ?
O30 Nd3 O25 66.26(15) . . ?
O15 Nd3 O25 142.00(16) . . ?
O7 Nd3 O25 91.66(16) . . ?
O22 Nd4 O9 76.21(17) . . ?
O22 Nd4 O10 133.31(17) . . ?
O9 Nd4 O10 60.05(15) . . ?
O22 Nd4 O28 78.19(18) . . ?
O9 Nd4 O28 86.03(15) . . ?
O10 Nd4 O28 111.89(15) . . ?
O22 Nd4 O18 72.71(19) . . ?
O9 Nd4 O18 141.48(17) . . ?
O10 Nd4 O18 153.87(17) . . ?
O28 Nd4 O18 65.90(16) . . ?
O22 Nd4 O31 81.75(19) . 5_757 ?
O9 Nd4 O31 71.35(16) . 5_757 ?
O10 Nd4 O31 70.08(16) . 5_757 ?
O28 Nd4 O31 152.77(17) . 5_757 ?
O18 Nd4 O31 124.69(16) . 5_757 ?
O22 Nd4 O26 132.9(2) . . ?
O9 Nd4 O26 142.47(19) . . ?
O10 Nd4 O26 83.74(19) . . ?
O28 Nd4 O26 119.01(18) . . ?
O18 Nd4 O26 76.0(2) . . ?
O31 Nd4 O26 88.17(19) 5_757 . ?
O22 Nd4 O32 69.9(2) . 5_757 ?
O9 Nd4 O32 114.79(19) . 5_757 ?
O10 Nd4 O32 112.96(19) . 5_757 ?
O28 Nd4 O32 135.09(19) . 5_757 ?
O18 Nd4 O32 74.81(18) . 5_757 ?
O31 Nd4 O32 50.29(17) 5_757 5_757 ?
O26 Nd4 O32 68.4(2) . 5_757 ?
O22 Nd4 O27 144.43(18) . . ?
O9 Nd4 O27 123.80(16) . . ?
O10 Nd4 O27 79.00(16) . . ?
O28 Nd4 O27 74.79(16) . . ?
O18 Nd4 O27 75.35(17) . . ?
O31 Nd4 O27 130.39(17) 5_757 . ?
O26 Nd4 O27 49.87(18) . . ?
O32 Nd4 O27 115.9(2) 5_757 . ?
O22 Nd4 O30 114.05(18) . . ?
O9 Nd4 O30 67.89(14) . . ?
O10 Nd4 O30 65.32(14) . . ?
O28 Nd4 O30 46.96(14) . . ?
O18 Nd4 O30 105.11(14) . . ?
O31 Nd4 O30 130.15(14) 5_757 . ?
O26 Nd4 O30 107.53(18) . . ?
O32 Nd4 O30 175.9(2) 5_757 . ?
O27 Nd4 O30 60.39(15) . . ?
O22 Nd4 C43 74.2(2) . 5_757 ?
O9 Nd4 C43 93.58(19) . 5_757 ?
O10 Nd4 C43 92.08(19) . 5_757 ?
O28 Nd4 C43 151.6(2) . 5_757 ?
O18 Nd4 C43 99.21(19) . 5_757 ?
O31 Nd4 C43 25.69(18) 5_757 5_757 ?
O26 Nd4 C43 77.1(2) . 5_757 ?
O32 Nd4 C43 24.60(19) 5_757 5_757 ?
O27 Nd4 C43 126.7(2) . 5_757 ?
O30 Nd4 C43 155.65(17) . 5_757 ?
O22 Nd4 Nd5 95.78(13) . 5_757 ?
O9 Nd4 Nd5 41.49(11) . 5_757 ?
O10 Nd4 Nd5 40.28(10) . 5_757 ?
O28 Nd4 Nd5 126.01(11) . 5_757 ?
O18 Nd4 Nd5 162.27(12) . 5_757 ?
O31 Nd4 Nd5 38.41(11) 5_757 5_757 ?
O26 Nd4 Nd5 104.24(15) . 5_757 ?
O32 Nd4 Nd5 88.69(13) 5_757 5_757 ?
O27 Nd4 Nd5 118.78(12) . 5_757 ?
O30 Nd4 Nd5 91.82(9) . 5_757 ?
C43 Nd4 Nd5 64.09(15) 5_757 5_757 ?
O31 Nd5 O25 83.39(18) . . ?
O31 Nd5 O6 79.65(16) . . ?
O25 Nd5 O6 69.33(17) . . ?
O31 Nd5 O9 136.10(17) . . ?
O25 Nd5 O9 138.94(16) . . ?
O6 Nd5 O9 120.02(16) . . ?
O31 Nd5 O30 143.72(16) . . ?
O25 Nd5 O30 73.05(16) . . ?
O6 Nd5 O30 66.50(16) . . ?
O9 Nd5 O30 75.56(15) . . ?
O31 Nd5 O10 71.09(16) . 5_757 ?
O25 Nd5 O10 143.46(16) . 5_757 ?
O6 Nd5 O10 128.01(15) . 5_757 ?
O9 Nd5 O10 66.14(15) . 5_757 ?
O30 Nd5 O10 141.07(15) . 5_757 ?
O31 Nd5 O10 134.76(16) . . ?
O25 Nd5 O10 86.59(16) . . ?
O6 Nd5 O10 136.29(15) . . ?
O9 Nd5 O10 58.62(15) . . ?
O30 Nd5 O10 71.89(15) . . ?
O10 Nd5 O10 93.09(14) 5_757 . ?
O31 Nd5 N2 85.88(19) . . ?
O25 Nd5 N2 138.54(18) . . ?
O6 Nd5 N2 69.37(18) . . ?
O9 Nd5 N2 68.73(18) . . ?
O30 Nd5 N2 93.75(17) . . ?
O10 Nd5 N2 66.59(17) 5_757 . ?
O10 Nd5 N2 127.28(17) . . ?
O31 Nd5 O9 71.38(16) . 5_757 ?
O25 Nd5 O9 90.18(16) . 5_757 ?
O6 Nd5 O9 146.31(16) . 5_757 ?
O9 Nd5 O9 93.13(14) . 5_757 ?
O30 Nd5 O9 134.17(15) . 5_757 ?
O10 Nd5 O9 57.48(14) 5_757 5_757 ?
O10 Nd5 O9 64.64(14) . 5_757 ?
N2 Nd5 O9 123.70(17) . 5_757 ?
O31 Nd5 Nd5 106.10(12) . 5_757 ?
O25 Nd5 Nd5 122.69(12) . 5_757 ?
O6 Nd5 Nd5 166.73(12) . 5_757 ?
O9 Nd5 Nd5 47.72(11) . 5_757 ?
O30 Nd5 Nd5 109.79(11) . 5_757 ?
O10 Nd5 Nd5 46.62(10) 5_757 5_757 ?
O10 Nd5 Nd5 46.47(10) . 5_757 ?
N2 Nd5 Nd5 98.77(13) . 5_757 ?
O9 Nd5 Nd5 45.40(10) 5_757 5_757 ?
O31 Nd5 Nd4 40.92(12) . 5_757 ?
O25 Nd5 Nd4 105.39(12) . 5_757 ?
O6 Nd5 Nd4 119.50(11) . 5_757 ?
O9 Nd5 Nd4 102.62(10) . 5_757 ?
O30 Nd5 Nd4 173.17(11) . 5_757 ?
O10 Nd5 Nd4 38.94(10) 5_757 5_757 ?
O10 Nd5 Nd4 101.48(10) . 5_757 ?
N2 Nd5 Nd4 91.67(13) . 5_757 ?
O9 Nd5 Nd4 39.02(10) 5_757 5_757 ?
Nd5 Nd5 Nd4 65.175(12) 5_757 5_757 ?
C8 N1 C9 122.2(7) . . ?
C8 N1 Nd1 128.8(5) . . ?
C9 N1 Nd1 108.8(5) . . ?
C20 N2 C21 119.4(6) . . ?
C20 N2 Nd5 133.7(5) . . ?
C21 N2 Nd5 106.3(4) . . ?
C1 O1 Nd1 129.1(4) . . ?
C1 O1 Nd2 119.4(4) . . ?
Nd1 O1 Nd2 111.0(2) . . ?
C6 O2 C7 117.8(7) . . ?
C6 O2 Nd2 112.8(4) . . ?
C7 O2 Nd2 129.1(5) . . ?
C10 O3 Nd1 117.5(4) . . ?
C10 O3 H3H 121.2 . . ?
Nd1 O3 H3H 121.2 . . ?
C11 O4 Nd1 117.9(5) . . ?
C11 O4 H4H 121.1 . . ?
Nd1 O4 H4H 121.1 . . ?
C12 O5 H5H 109.5 . . ?
C13 O6 Nd3 119.9(4) . . ?
C13 O6 Nd5 134.3(4) . . ?
Nd3 O6 Nd5 105.70(18) . . ?
C18 O7 C19 116.9(7) . . ?
C18 O7 Nd3 108.7(4) . . ?
C19 O7 Nd3 127.8(5) . . ?
C23 O8 H8H 109.5 . . ?
C22 O9 Nd4 122.9(4) . . ?
C22 O9 Nd5 115.3(4) . . ?
Nd4 O9 Nd5 106.56(17) . . ?
C22 O9 Nd5 119.1(4) . 5_757 ?
Nd4 O9 Nd5 99.49(16) . 5_757 ?
Nd5 O9 Nd5 86.87(14) . 5_757 ?
C24 O10 Nd4 124.9(4) . . ?
C24 O10 Nd5 116.0(4) . 5_757 ?
Nd4 O10 Nd5 100.78(16) . 5_757 ?
C24 O10 Nd5 116.2(4) . . ?
Nd4 O10 Nd5 104.81(16) . . ?
Nd5 O10 Nd5 86.91(14) 5_757 . ?
C25 O11 Nd1 129.0(5) . . ?
C25 O12 Nd3 145.2(5) . . ?
C27 O13 Nd2 159.5(5) . . ?
C27 O13 Nd1 92.5(4) . . ?
Nd2 O13 Nd1 107.9(2) . . ?
C27 O14 Nd1 93.7(5) . . ?
C29 O15 Nd1 144.5(5) . . ?
C29 O15 Nd3 89.7(4) . . ?
Nd1 O15 Nd3 108.49(18) . . ?
C29 O16 Nd3 98.1(5) . . ?
C31 O17 Nd2 94.6(4) . . ?
C31 O18 Nd4 147.0(5) . . ?
C31 O18 Nd2 94.4(5) . . ?
Nd4 O18 Nd2 109.57(19) . . ?
C33 O19 Nd2 93.9(6) . . ?
C33 O20 Nd2 88.9(5) . . ?
C35 O21 Nd2 137.5(6) . . ?
C35 O22 Nd4 143.7(5) . . ?
C37 O23 Nd3 126.7(5) . . ?
C37 O23 H23 116.6 . . ?
Nd3 O23 H23 116.6 . . ?
C38 O24 Nd3 100.8(5) . . ?
C38 O25 Nd5 150.7(5) . . ?
C38 O25 Nd3 87.9(4) . . ?
Nd5 O25 Nd3 96.48(17) . . ?
C40 O26 Nd4 95.4(5) . . ?
C40 O27 Nd4 93.6(5) . . ?
C42 O28 Nd2 131.1(4) . . ?
C42 O28 Nd4 103.0(4) . . ?
Nd2 O28 Nd4 113.17(18) . . ?
C42 O29 Nd1 143.4(4) . . ?
C42 O29 Nd3 98.3(4) . . ?
Nd1 O29 Nd3 114.30(19) . . ?
C42 O30 Nd5 149.9(4) . . ?
C42 O30 Nd3 93.3(4) . . ?
Nd5 O30 Nd3 98.72(16) . . ?
C42 O30 Nd4 84.0(4) . . ?
Nd5 O30 Nd4 92.81(14) . . ?
Nd3 O30 Nd4 160.9(2) . . ?
C43 O31 Nd5 164.7(5) . . ?
C43 O31 Nd4 94.6(4) . 5_757 ?
Nd5 O31 Nd4 100.67(18) . 5_757 ?
C43 O32 Nd4 94.6(5) . 5_757 ?
C45 O33 H33 109.5 . . ?
O1 C1 C2 123.5(7) . . ?
O1 C1 C6 118.7(7) . . ?
C2 C1 C6 117.7(7) . . ?
C1 C2 C3 119.3(7) . . ?
C1 C2 C8 121.5(7) . . ?
C3 C2 C8 119.0(7) . . ?
C4 C3 C2 121.6(7) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.9(8) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 118.8(8) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 O2 124.7(7) . . ?
C5 C6 C1 122.6(7) . . ?
O2 C6 C1 112.7(7) . . ?
O2 C7 H7A 109.5 . . ?
O2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C2 125.8(7) . . ?
N1 C8 H8 117.1 . . ?
C2 C8 H8 117.1 . . ?
N1 C9 C12 118.0(7) . . ?
N1 C9 C11 106.4(6) . . ?
C12 C9 C11 109.7(7) . . ?
N1 C9 C10 105.3(6) . . ?
C12 C9 C10 106.3(6) . . ?
C11 C9 C10 111.0(7) . . ?
O3 C10 C9 112.1(6) . . ?
O3 C10 H9B 109.2 . . ?
C9 C10 H9B 109.2 . . ?
O3 C10 H9C 109.2 . . ?
C9 C10 H9C 109.2 . . ?
H9B C10 H9C 107.9 . . ?
O4 C11 C9 109.5(6) . . ?
O4 C11 H11A 109.8 . . ?
C9 C11 H11A 109.8 . . ?
O4 C11 H11B 109.8 . . ?
C9 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
O5 C12 C9 110.4(7) . . ?
O5 C12 H12A 109.6 . . ?
C9 C12 H12A 109.6 . . ?
O5 C12 H12B 109.6 . . ?
C9 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
O6 C13 C14 124.1(7) . . ?
O6 C13 C18 117.9(7) . . ?
C14 C13 C18 117.9(7) . . ?
C13 C14 C15 120.1(8) . . ?
C13 C14 C20 124.1(7) . . ?
C15 C14 C20 115.8(8) . . ?
C16 C15 C14 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.2(8) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 119.8(8) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 O7 125.7(8) . . ?
C17 C18 C13 121.8(8) . . ?
O7 C18 C13 112.4(7) . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C14 125.5(7) . . ?
N2 C20 H20A 117.3 . . ?
C14 C20 H20A 117.3 . . ?
N2 C21 C23 115.6(6) . . ?
N2 C21 C24 106.0(6) . 5_757 ?
C23 C21 C24 107.7(6) . 5_757 ?
N2 C21 C22 106.4(6) . . ?
C23 C21 C22 109.8(6) . . ?
C24 C21 C22 111.5(6) 5_757 . ?
O9 C22 C21 112.7(6) . . ?
O9 C22 H22A 109.0 . . ?
C21 C22 H22A 109.0 . . ?
O9 C22 H22B 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
O8 C23 C21 111.9(6) . . ?
O8 C23 H23A 109.2 . . ?
C21 C23 H23A 109.2 . . ?
O8 C23 H23B 109.2 . . ?
C21 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O10 C24 C21 113.0(5) . 5_757 ?
O10 C24 H24A 109.0 . . ?
C21 C24 H24A 109.0 5_757 . ?
O10 C24 H24B 109.0 . . ?
C21 C24 H24B 109.0 5_757 . ?
H24A C24 H24B 107.8 . . ?
O12 C25 O11 123.2(7) . . ?
O12 C25 C26 118.5(7) . . ?
O11 C25 C26 118.3(7) . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26D C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26D C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O14 C27 O13 120.6(7) . . ?
O14 C27 C28 121.5(8) . . ?
O13 C27 C28 117.9(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O16 C29 O15 121.0(7) . . ?
O16 C29 C30 120.4(7) . . ?
O15 C29 C30 118.6(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O17 C31 O18 120.0(7) . . ?
O17 C31 C32 120.5(7) . . ?
O18 C31 C32 119.4(7) . . ?
O17 C31 Nd2 60.0(4) . . ?
O18 C31 Nd2 60.0(4) . . ?
C32 C31 Nd2 178.9(6) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O20 C33 O19 121.7(8) . . ?
O20 C33 C34 120.9(9) . . ?
O19 C33 C34 117.5(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O22 C35 O21 124.9(8) . . ?
O22 C35 C36 118.5(7) . . ?
O21 C35 C36 116.6(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O23 C37 H37A 109.5 . . ?
O23 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O23 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O24 C38 O25 121.6(7) . . ?
O24 C38 C39 120.3(7) . . ?
O25 C38 C39 118.2(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O27 C40 O26 121.1(9) . . ?
O27 C40 C41 119.4(8) . . ?
O26 C40 C41 119.5(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O29 C42 O30 117.5(6) . . ?
O29 C42 O28 123.1(6) . . ?
O30 C42 O28 119.4(6) . . ?
O32 C43 O31 120.5(7) . . ?
O32 C43 C44 120.8(8) . . ?
O31 C43 C44 118.7(7) . . ?
O32 C43 Nd4 60.8(4) . 5_757 ?
O31 C43 Nd4 59.7(4) . 5_757 ?
C44 C43 Nd4 177.5(8) . 5_757 ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O33 C45 H45A 109.5 . . ?
O33 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O33 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.382(5) . ?
Nd1 O11 2.423(5) . ?
Nd1 O29 2.452(5) . ?
Nd1 O15 2.472(5) . ?
Nd1 O4 2.496(5) . ?
Nd1 O14 2.524(6) . ?
Nd1 O13 2.530(5) . ?
Nd1 N1 2.609(6) . ?
Nd1 O3 2.625(5) . ?
Nd2 O21 2.357(6) . ?
Nd2 O13 2.396(6) . ?
Nd2 O1 2.449(5) . ?
Nd2 O28 2.459(5) . ?
Nd2 O19 2.467(6) . ?
Nd2 O18 2.551(6) . ?
Nd2 O17 2.554(5) . ?
Nd2 O20 2.583(6) . ?
Nd2 O2 2.679(5) . ?
Nd2 C31 2.938(8) . ?
Nd3 O12 2.407(5) . ?
Nd3 O6 2.412(5) . ?
Nd3 O23 2.485(5) . ?
Nd3 O24 2.490(5) . ?
Nd3 O16 2.499(5) . ?
Nd3 O29 2.505(5) . ?
Nd3 O30 2.609(5) . ?
Nd3 O15 2.659(5) . ?
Nd3 O7 2.721(5) . ?
Nd3 O25 2.741(5) . ?
Nd4 O22 2.420(6) . ?
Nd4 O9 2.445(5) . ?
Nd4 O10 2.450(5) . ?
Nd4 O28 2.532(5) . ?
Nd4 O18 2.549(5) . ?
Nd4 O31 2.553(5) 5_757 ?
Nd4 O26 2.563(7) . ?
Nd4 O32 2.580(6) 5_757 ?
Nd4 O27 2.610(5) . ?
Nd4 O30 2.945(5) . ?
Nd4 C43 2.947(8) 5_757 ?
Nd4 Nd5 3.8297(5) 5_757 ?
Nd5 O31 2.421(5) . ?
Nd5 O25 2.432(5) . ?
Nd5 O6 2.436(5) . ?
Nd5 O9 2.476(5) . ?
Nd5 O30 2.483(5) . ?
Nd5 O10 2.520(4) 5_757 ?
Nd5 O10 2.527(5) . ?
Nd5 N2 2.538(6) . ?
Nd5 O9 2.572(5) 5_757 ?
Nd5 Nd5 3.4714(7) 5_757 ?
Nd5 Nd4 3.8297(5) 5_757 ?
N1 C8 1.264(10) . ?
N1 C9 1.473(10) . ?
N2 C20 1.276(10) . ?
N2 C21 1.480(9) . ?
O1 C1 1.321(9) . ?
O2 C6 1.391(9) . ?
O2 C7 1.426(10) . ?
O3 C10 1.431(9) . ?
O3 H3H 0.9500 . ?
O4 C11 1.420(9) . ?
O4 H4H 0.9500 . ?
O5 C12 1.400(10) . ?
O5 H5H 0.8400 . ?
O6 C13 1.309(9) . ?
O7 C18 1.394(10) . ?
O7 C19 1.424(10) . ?
O8 C23 1.421(9) . ?
O8 H8H 0.8400 . ?
O9 C22 1.422(8) . ?
O9 Nd5 2.572(5) 5_757 ?
O10 C24 1.419(8) . ?
O10 Nd5 2.520(4) 5_757 ?
O11 C25 1.271(9) . ?
O12 C25 1.247(9) . ?
O13 C27 1.282(10) . ?
O14 C27 1.244(10) . ?
O15 C29 1.276(9) . ?
O16 C29 1.242(9) . ?
O17 C31 1.261(10) . ?
O18 C31 1.275(9) . ?
O19 C33 1.284(11) . ?
O20 C33 1.269(12) . ?
O21 C35 1.270(9) . ?
O22 C35 1.239(10) . ?
O23 C37 1.421(10) . ?
O23 H23 0.9500 . ?
O24 C38 1.236(9) . ?
O25 C38 1.273(9) . ?
O26 C40 1.263(11) . ?
O27 C40 1.242(10) . ?
O28 C42 1.284(8) . ?
O29 C42 1.276(8) . ?
O30 C42 1.281(8) . ?
O31 C43 1.281(9) . ?
O31 Nd4 2.553(5) 5_757 ?
O32 C43 1.231(10) . ?
O32 Nd4 2.580(6) 5_757 ?
O33 C45 1.37(2) . ?
O33 H33 0.8400 . ?
C1 C2 1.401(11) . ?
C1 C6 1.412(11) . ?
C2 C3 1.408(11) . ?
C2 C8 1.457(11) . ?
C3 C4 1.366(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(11) . ?
C5 H5 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 0.9500 . ?
C9 C12 1.521(11) . ?
C9 C11 1.525(11) . ?
C9 C10 1.544(11) . ?
C10 H9B 0.9900 . ?
C10 H9C 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.387(11) . ?
C13 C18 1.428(11) . ?
C14 C15 1.410(11) . ?
C14 C20 1.451(11) . ?
C15 C16 1.381(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.361(11) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9500 . ?
C21 C23 1.515(10) . ?
C21 C24 1.531(10) 5_757 ?
C21 C22 1.544(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C21 1.531(10) 5_757 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.500(12) . ?
C26 H26D 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.497(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.502(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.494(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.508(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.476(12) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.502(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.508(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 C44 1.495(12) . ?
C43 Nd4 2.947(8) 5_757 ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139150374
