#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:48:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202580.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_7202580
loop_
_publ_author_name
'Cahill, Christopher L.'
'de Lill, Daniel T.'
'Frisch, Mark'
_publ_section_title
;
 Homo- and heterometallic coordination polymers from the f elements
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              15
_journal_paper_doi               10.1039/b615696g
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C18 H24 Nd2 O14, C13 H14 N2'
_chemical_formula_sum            'C31 H38 N2 Nd2 O14'
_chemical_formula_weight         951.11
_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                92.980(7)
_cell_angle_beta                 95.605(7)
_cell_angle_gamma                99.593(7)
_cell_formula_units_Z            2
_cell_length_a                   7.768(3)
_cell_length_b                   14.344(6)
_cell_length_c                   16.125(7)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.34
_cell_measurement_theta_min      2.54
_cell_volume                     1758.8(13)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'omega and Phi scans'
_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  0.1064
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29371
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.167
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0360
_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)+(0.0030P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0711
_reflns_number_gt                4730
_reflns_number_total             7145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b615696g.txt
_cod_data_source_block           DB2_71
_cod_database_code               7202580
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
O14 O -0.4019(5) 0.1962(3) 0.0810(2) 0.0307(10) Uani 1 1 d . . .
O13 O -0.4466(5) 0.4000(3) 0.1307(2) 0.0278(10) Uani 1 1 d . . .
O12 O 0.3711(5) 0.3359(3) 0.4121(2) 0.0344(11) Uani 1 1 d . . .
O11 O -0.0711(5) 0.3502(3) 0.1139(2) 0.0296(10) Uani 1 1 d . . .
O8 O 0.4136(5) 0.1488(3) 0.3432(2) 0.0304(10) Uani 1 1 d . . .
O9 O 0.0375(5) 0.1723(3) 0.3782(2) 0.0294(10) Uani 1 1 d . . .
O10 O 0.2085(5) 0.3416(3) 0.1551(2) 0.0345(11) Uani 1 1 d . . .
O7 O 0.0900(5) 0.0785(3) 0.2149(2) 0.0285(10) Uani 1 1 d . . .
C15 C -0.5471(7) 0.1754(4) 0.1062(4) 0.0239(14) Uani 1 1 d . . .
C13 C 0.5080(8) 0.3638(4) 0.3816(4) 0.0269(15) Uani 1 1 d . . .
C10 C 0.0873(8) 0.3636(4) 0.1032(4) 0.0256(14) Uani 1 1 d . . .
C16 C -0.4287(8) 0.1464(4) 0.3602(4) 0.0284(15) Uani 1 1 d . . .
C9 C -0.3052(8) -0.1105(5) -0.0560(4) 0.0387(17) Uani 1 1 d . . .
H9A H -0.2800 -0.0530 -0.0851 0.046 Uiso 1 1 calc R . .
H9B H -0.2019 -0.1404 -0.0545 0.046 Uiso 1 1 calc R . .
C14 C 0.6715(8) 0.4093(4) 0.4360(4) 0.0364(16) Uani 1 1 d . . .
H14A H 0.7045 0.4734 0.4195 0.044 Uiso 1 1 calc R . .
H14B H 0.7649 0.3751 0.4241 0.044 Uiso 1 1 calc R . .
C11 C 0.1434(8) 0.4039(4) 0.0246(4) 0.0347(16) Uani 1 1 d . . .
H11A H 0.1677 0.3529 -0.0119 0.042 Uiso 1 1 calc R . .
H11B H 0.2525 0.4483 0.0385 0.042 Uiso 1 1 calc R . .
C12 C 0.0130(8) 0.4544(4) -0.0235(3) 0.0340(16) Uani 1 1 d . . .
H12A H -0.0992 0.4121 -0.0344 0.041 Uiso 1 1 calc R . .
H12B H 0.0541 0.4696 -0.0769 0.041 Uiso 1 1 calc R . .
C55 C 1.0165(9) 0.8830(5) 0.3253(4) 0.0480(19) Uani 1 1 d . . .
H55 H 1.0549 0.9348 0.2954 0.058 Uiso 1 1 calc R . .
C59 C 1.4137(9) 0.7165(5) 0.1079(5) 0.0438(18) Uani 1 1 d . . .
H59 H 1.3672 0.7463 0.0632 0.053 Uiso 1 1 calc R . .
C17 C -0.3810(8) 0.0798(5) 0.4245(4) 0.060(2) Uani 1 1 d . . .
H17A H -0.3285 0.0313 0.3972 0.072 Uiso 1 1 calc R . .
H17B H -0.2919 0.1151 0.4660 0.072 Uiso 1 1 calc R . .
C18 C -0.5261(8) 0.0322(5) 0.4684(4) 0.057(2) Uani 1 1 d . . .
H18A H -0.6150 -0.0040 0.4273 0.068 Uiso 1 1 calc R . .
H18B H -0.5793 0.0803 0.4958 0.068 Uiso 1 1 calc R . .
C58 C 1.4152(9) 0.7536(5) 0.1879(5) 0.0459(19) Uani 1 1 d . . .
C56 C 0.9797(10) 0.8968(6) 0.4064(4) 0.053(2) Uani 1 1 d . . .
H56 H 0.9946 0.9587 0.4298 0.063 Uiso 1 1 calc R . .
C57 C 1.3460(12) 0.8444(6) 0.2068(6) 0.081(3) Uani 1 1 d . . .
H57A H 1.3464 0.8546 0.2668 0.097 Uiso 1 1 calc R . .
H57B H 1.4243 0.8972 0.1881 0.097 Uiso 1 1 calc R . .
N2 N 1.5455(8) 0.5876(4) 0.1528(5) 0.0574(18) Uani 1 1 d . . .
C60 C 1.4804(9) 0.6360(5) 0.0938(5) 0.0453(18) Uani 1 1 d . . .
H60 H 1.4801 0.6135 0.0386 0.054 Uiso 1 1 calc R . .
C62 C 1.4810(11) 0.7041(6) 0.2503(5) 0.068(3) Uani 1 1 d . . .
H62 H 1.4830 0.7252 0.3059 0.081 Uiso 1 1 calc R . .
C61 C 1.5450(10) 0.6216(6) 0.2295(6) 0.066(3) Uani 1 1 d . . .
H61 H 1.5899 0.5891 0.2727 0.080 Uiso 1 1 calc R . .
Nd1 Nd 0.22432(4) 0.24325(2) 0.275948(18) 0.01727(9) Uani 1 1 d . . .
Nd2 Nd -0.27176(4) 0.30122(2) 0.212399(18) 0.01712(9) Uani 1 1 d . . .
O1 O -0.3029(5) 0.1943(3) 0.3289(2) 0.0334(11) Uani 1 1 d . . .
O6 O -0.0816(5) 0.1829(3) 0.2029(2) 0.0237(9) Uani 1 1 d . . .
O5 O 0.4251(5) 0.2069(3) 0.1777(2) 0.0229(9) Uani 1 1 d . . .
O4 O 0.5180(5) 0.3545(3) 0.3036(2) 0.0239(9) Uani 1 1 d . . .
O3 O 0.0190(5) 0.3537(3) 0.3030(2) 0.0226(9) Uani 1 1 d . . .
O2 O -0.1208(5) 0.4676(3) 0.2651(3) 0.0329(11) Uani 1 1 d . . .
C5 C -0.0580(8) 0.0975(4) 0.1960(3) 0.0227(14) Uani 1 1 d . . .
C2 C 0.1725(7) 0.5120(4) 0.3321(3) 0.0249(14) Uani 1 1 d . . .
H2A H 0.1699 0.5724 0.3081 0.030 Uiso 1 1 calc R . .
H2B H 0.2783 0.4898 0.3183 0.030 Uiso 1 1 calc R . .
C1 C 0.0148(8) 0.4421(4) 0.2962(3) 0.0233(14) Uani 1 1 d . . .
C6 C -0.2087(7) 0.0223(4) 0.1619(3) 0.0287(15) Uani 1 1 d . . .
H6A H -0.3184 0.0452 0.1661 0.034 Uiso 1 1 calc R . .
H6B H -0.2098 -0.0331 0.1940 0.034 Uiso 1 1 calc R . .
C3 C 0.1750(7) 0.5244(4) 0.4265(3) 0.0279(14) Uani 1 1 d . . .
H3A H 0.0734 0.5515 0.4390 0.033 Uiso 1 1 calc R . .
H3B H 0.1634 0.4623 0.4486 0.033 Uiso 1 1 calc R . .
C4 C 0.6640(7) 0.4144(4) 0.5291(3) 0.0320(15) Uani 1 1 d . . .
H4A H 0.5609 0.4400 0.5418 0.038 Uiso 1 1 calc R . .
H4B H 0.6537 0.3511 0.5486 0.038 Uiso 1 1 calc R . .
C7 C -0.1913(8) -0.0038(4) 0.0726(3) 0.0306(15) Uani 1 1 d . . .
H7A H -0.0777 -0.0226 0.0692 0.037 Uiso 1 1 calc R . .
H7B H -0.1938 0.0519 0.0412 0.037 Uiso 1 1 calc R . .
C8 C -0.3320(8) -0.0829(4) 0.0317(3) 0.0320(15) Uani 1 1 d . . .
H8A H -0.3339 -0.1378 0.0644 0.038 Uiso 1 1 calc R . .
H8B H -0.4454 -0.0630 0.0320 0.038 Uiso 1 1 calc R . .
C52 C 0.9968(9) 0.7930(6) 0.2888(4) 0.0440(18) Uani 1 1 d . . .
C53 C 1.0269(11) 0.7728(7) 0.1988(4) 0.075(3) Uani 1 1 d . . .
H53A H 1.0592 0.7105 0.1932 0.090 Uiso 1 1 calc R . .
H53B H 0.9170 0.7707 0.1640 0.090 Uiso 1 1 calc R . .
C50 C 0.9040(11) 0.7420(7) 0.4179(5) 0.069(3) Uani 1 1 d . . .
H50 H 0.8633 0.6921 0.4495 0.083 Uiso 1 1 calc R . .
N1 N 0.9249(9) 0.8279(5) 0.4523(4) 0.0588(18) Uani 1 1 d . . .
C51 C 0.9389(10) 0.7202(6) 0.3363(5) 0.063(2) Uani 1 1 d . . .
H51 H 0.9232 0.6576 0.3148 0.076 Uiso 1 1 calc R . .
C54 C 1.1649(14) 0.8427(6) 0.1660(5) 0.085(3) Uani 1 1 d . . .
H54A H 1.1633 0.8279 0.1065 0.102 Uiso 1 1 calc R . .
H54B H 1.1355 0.9055 0.1735 0.102 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
C15 O14 Nd2 93.7(3) . . ?
C13 O12 Nd1 93.1(3) . . ?
C10 O11 Nd2 143.2(4) . . ?
C16 O8 Nd1 140.8(4) 1_655 . ?
C10 O10 Nd1 136.9(4) . . ?
C5 O7 Nd1 95.2(3) . . ?
O14 C15 O5 120.6(5) . 1_455 ?
O14 C15 C9 122.1(5) . 2_455 ?
O5 C15 C9 117.3(5) 1_455 2_455 ?
O14 C15 Nd2 61.3(3) . . ?
O5 C15 Nd2 59.3(3) 1_455 . ?
C9 C15 Nd2 176.6(4) 2_455 . ?
O12 C13 O4 121.8(6) . . ?
O12 C13 C14 120.9(5) . . ?
O4 C13 C14 117.3(5) . . ?
O12 C13 Nd1 61.9(3) . . ?
O4 C13 Nd1 60.9(3) . . ?
C14 C13 Nd1 168.8(4) . . ?
O11 C10 O10 123.8(5) . . ?
O11 C10 C11 119.4(5) . . ?
O10 C10 C11 116.8(5) . . ?
O8 C16 O1 126.4(5) 1_455 . ?
O8 C16 C17 117.1(5) 1_455 . ?
O1 C16 C17 116.5(5) . . ?
C15 C9 C8 116.8(5) 2_455 . ?
C15 C9 H9A 108.1 2_455 . ?
C8 C9 H9A 108.1 . . ?
C15 C9 H9B 108.1 2_455 . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C13 C14 C4 117.5(5) . . ?
C13 C14 H14A 107.9 . . ?
C4 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
C4 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C10 C11 C12 115.7(5) . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11B 108.3 . . ?
C12 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 C12 112.6(6) . 2_565 ?
C11 C12 H12A 109.1 . . ?
C12 C12 H12A 109.1 2_565 . ?
C11 C12 H12B 109.1 . . ?
C12 C12 H12B 109.1 2_565 . ?
H12A C12 H12B 107.8 . . ?
C52 C55 C56 120.0(7) . . ?
C52 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C60 C59 C58 119.9(7) . . ?
C60 C59 H59 120.1 . . ?
C58 C59 H59 120.1 . . ?
C18 C17 C16 116.4(5) . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 C18 114.8(7) . 2_456 ?
C17 C18 H18A 108.6 . . ?
C18 C18 H18A 108.6 2_456 . ?
C17 C18 H18B 108.6 . . ?
C18 C18 H18B 108.6 2_456 . ?
H18A C18 H18B 107.5 . . ?
C62 C58 C59 116.5(7) . . ?
C62 C58 C57 121.6(8) . . ?
C59 C58 C57 121.9(7) . . ?
N1 C56 C55 123.6(7) . . ?
N1 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
C54 C57 C58 112.9(7) . . ?
C54 C57 H57A 109.0 . . ?
C58 C57 H57A 109.0 . . ?
C54 C57 H57B 109.0 . . ?
C58 C57 H57B 109.0 . . ?
H57A C57 H57B 107.8 . . ?
C61 N2 C60 116.0(7) . . ?
N2 C60 C59 124.5(7) . . ?
N2 C60 H60 117.7 . . ?
C59 C60 H60 117.7 . . ?
C58 C62 C61 119.3(8) . . ?
C58 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
N2 C61 C62 123.6(8) . . ?
N2 C61 H61 118.2 . . ?
C62 C61 H61 118.2 . . ?
O8 Nd1 O5 72.47(13) . . ?
O8 Nd1 O9 79.69(13) . . ?
O5 Nd1 O9 142.58(13) . . ?
O8 Nd1 O10 139.90(13) . . ?
O5 Nd1 O10 69.21(13) . . ?
O9 Nd1 O10 139.90(13) . . ?
O8 Nd1 O3 143.00(13) . . ?
O5 Nd1 O3 141.78(12) . . ?
O9 Nd1 O3 73.37(13) . . ?
O10 Nd1 O3 72.74(13) . . ?
O8 Nd1 O7 77.91(13) . . ?
O5 Nd1 O7 76.26(12) . . ?
O9 Nd1 O7 73.81(13) . . ?
O10 Nd1 O7 103.60(14) . . ?
O3 Nd1 O7 116.92(12) . . ?
O8 Nd1 O6 125.77(13) . . ?
O5 Nd1 O6 105.65(12) . . ?
O9 Nd1 O6 71.25(12) . . ?
O10 Nd1 O6 76.71(13) . . ?
O3 Nd1 O6 68.21(12) . . ?
O7 Nd1 O6 50.71(12) . . ?
O8 Nd1 O4 76.31(13) . . ?
O5 Nd1 O4 68.79(12) . . ?
O9 Nd1 O4 128.07(12) . . ?
O10 Nd1 O4 79.30(13) . . ?
O3 Nd1 O4 100.92(12) . . ?
O7 Nd1 O4 141.34(12) . . ?
O6 Nd1 O4 155.69(12) . . ?
O8 Nd1 O12 72.58(14) . . ?
O5 Nd1 O12 114.97(12) . . ?
O9 Nd1 O12 78.47(13) . . ?
O10 Nd1 O12 113.91(14) . . ?
O3 Nd1 O12 77.49(13) . . ?
O7 Nd1 O12 142.46(13) . . ?
O6 Nd1 O12 139.22(12) . . ?
O4 Nd1 O12 50.61(12) . . ?
O8 Nd1 C13 70.05(15) . . ?
O5 Nd1 C13 91.23(15) . . ?
O9 Nd1 C13 102.39(15) . . ?
O10 Nd1 C13 99.18(15) . . ?
O3 Nd1 C13 91.30(15) . . ?
O7 Nd1 C13 147.84(14) . . ?
O6 Nd1 C13 159.46(15) . . ?
O4 Nd1 C13 25.85(13) . . ?
O12 Nd1 C13 25.03(13) . . ?
O8 Nd1 C5 101.03(15) . . ?
O5 Nd1 C5 92.32(14) . . ?
O9 Nd1 C5 68.76(14) . . ?
O10 Nd1 C5 91.93(15) . . ?
O3 Nd1 C5 92.42(15) . . ?
O7 Nd1 C5 25.06(13) . . ?
O6 Nd1 C5 25.77(13) . . ?
O4 Nd1 C5 160.94(14) . . ?
O12 Nd1 C5 147.22(14) . . ?
C13 Nd1 C5 168.88(16) . . ?
O8 Nd1 Nd2 67.08(9) . 1_655 ?
O5 Nd1 Nd2 34.32(8) . 1_655 ?
O9 Nd1 Nd2 145.09(9) . 1_655 ?
O10 Nd1 Nd2 74.68(9) . 1_655 ?
O3 Nd1 Nd2 129.29(9) . 1_655 ?
O7 Nd1 Nd2 107.77(9) . 1_655 ?
O6 Nd1 Nd2 137.64(9) . 1_655 ?
O4 Nd1 Nd2 34.85(9) . 1_655 ?
O12 Nd1 Nd2 81.58(9) . 1_655 ?
C13 Nd1 Nd2 57.13(12) . 1_655 ?
C5 Nd1 Nd2 126.53(12) . 1_655 ?
O11 Nd2 O6 72.56(13) . . ?
O11 Nd2 O13 81.00(13) . . ?
O6 Nd2 O13 144.27(13) . . ?
O11 Nd2 O4 144.41(13) . 1_455 ?
O6 Nd2 O4 140.67(12) . 1_455 ?
O13 Nd2 O4 72.43(12) . 1_455 ?
O11 Nd2 O1 139.75(13) . . ?
O6 Nd2 O1 69.32(13) . . ?
O13 Nd2 O1 139.04(13) . . ?
O4 Nd2 O1 71.40(13) 1_455 . ?
O11 Nd2 O5 125.56(13) . 1_455 ?
O6 Nd2 O5 103.68(13) . 1_455 ?
O13 Nd2 O5 72.68(12) . 1_455 ?
O4 Nd2 O5 68.41(12) 1_455 1_455 ?
O1 Nd2 O5 76.64(12) . 1_455 ?
O11 Nd2 O2 74.51(14) . . ?
O6 Nd2 O2 116.02(13) . . ?
O13 Nd2 O2 78.03(13) . . ?
O4 Nd2 O2 77.10(12) 1_455 . ?
O1 Nd2 O2 111.45(14) . . ?
O5 Nd2 O2 139.92(12) 1_455 . ?
O11 Nd2 O3 76.60(13) . . ?
O6 Nd2 O3 68.76(12) . . ?
O13 Nd2 O3 127.99(12) . . ?
O4 Nd2 O3 101.44(12) 1_455 . ?
O1 Nd2 O3 78.04(12) . . ?
O5 Nd2 O3 154.60(12) 1_455 . ?
O2 Nd2 O3 50.99(12) . . ?
O11 Nd2 O14 77.08(13) . . ?
O6 Nd2 O14 75.44(12) . . ?
O13 Nd2 O14 75.54(13) . . ?
O4 Nd2 O14 117.09(12) 1_455 . ?
O1 Nd2 O14 104.87(14) . . ?
O5 Nd2 O14 50.80(12) 1_455 . ?
O2 Nd2 O14 143.66(13) . . ?
O3 Nd2 O14 140.42(12) . . ?
O11 Nd2 C15 100.98(15) . . ?
O6 Nd2 C15 89.55(15) . . ?
O13 Nd2 C15 72.09(14) . . ?
O4 Nd2 C15 93.06(15) 1_455 . ?
O1 Nd2 C15 91.26(15) . . ?
O5 Nd2 C15 25.78(13) 1_455 . ?
O2 Nd2 C15 150.12(14) . . ?
O3 Nd2 C15 158.01(14) . . ?
O14 Nd2 C15 25.02(13) . . ?
O11 Nd2 C1 71.40(14) . . ?
O6 Nd2 C1 91.97(15) . . ?
O13 Nd2 C1 102.07(15) . . ?
O4 Nd2 C1 91.17(14) 1_455 . ?
O1 Nd2 C1 97.27(15) . . ?
O5 Nd2 C1 159.58(14) 1_455 . ?
O2 Nd2 C1 25.11(13) . . ?
O3 Nd2 C1 26.12(13) . . ?
O14 Nd2 C1 148.32(14) . . ?
C15 Nd2 C1 171.33(16) . . ?
O11 Nd2 Nd1 150.41(9) . 1_455 ?
O6 Nd2 Nd1 123.73(9) . 1_455 ?
O13 Nd2 Nd1 72.62(9) . 1_455 ?
O4 Nd2 Nd1 35.75(8) 1_455 1_455 ?
O1 Nd2 Nd1 66.85(9) . 1_455 ?
O5 Nd2 Nd1 33.04(8) 1_455 1_455 ?
O2 Nd2 Nd1 111.77(9) . 1_455 ?
O3 Nd2 Nd1 130.69(9) . 1_455 ?
O14 Nd2 Nd1 83.46(9) . 1_455 ?
C15 Nd2 Nd1 58.54(12) . 1_455 ?
C1 Nd2 Nd1 126.63(11) . 1_455 ?
C16 O1 Nd2 136.0(4) . . ?
C5 O6 Nd2 151.5(4) . . ?
C5 O6 Nd1 93.8(3) . . ?
Nd2 O6 Nd1 111.78(14) . . ?
C15 O5 Nd1 150.5(4) 1_655 . ?
C15 O5 Nd2 94.9(3) 1_655 1_655 ?
Nd1 O5 Nd2 112.63(14) . 1_655 ?
C13 O4 Nd2 136.2(4) . 1_655 ?
C13 O4 Nd1 93.3(3) . . ?
Nd2 O4 Nd1 109.40(14) 1_655 . ?
C1 O3 Nd1 136.9(4) . . ?
C1 O3 Nd2 93.2(3) . . ?
Nd1 O3 Nd2 110.18(14) . . ?
C1 O2 Nd2 94.6(3) . . ?
O7 C5 O6 119.7(5) . . ?
O7 C5 C6 121.3(5) . . ?
O6 C5 C6 119.0(5) . . ?
O7 C5 Nd1 59.7(3) . . ?
O6 C5 Nd1 60.5(3) . . ?
C6 C5 Nd1 175.2(4) . . ?
C1 C2 C3 110.0(4) . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O2 C1 O3 120.1(5) . . ?
O2 C1 C2 121.9(5) . . ?
O3 C1 C2 117.8(5) . . ?
O2 C1 Nd2 60.3(3) . . ?
O3 C1 Nd2 60.7(3) . . ?
C2 C1 Nd2 174.1(4) . . ?
C5 C6 C7 109.4(5) . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C4 C3 C2 115.2(5) 2_666 . ?
C4 C3 H3A 108.5 2_666 . ?
C2 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 2_666 . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 C14 111.0(5) 2_666 . ?
C3 C4 H4A 109.4 2_666 . ?
C14 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 2_666 . ?
C14 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C7 C8 114.6(5) . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
C8 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C7 113.1(5) . . ?
C9 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C51 C52 C55 116.9(7) . . ?
C51 C52 C53 120.3(8) . . ?
C55 C52 C53 122.7(7) . . ?
C54 C53 C52 115.5(7) . . ?
C54 C53 H53A 108.4 . . ?
C52 C53 H53A 108.4 . . ?
C54 C53 H53B 108.4 . . ?
C52 C53 H53B 108.4 . . ?
H53A C53 H53B 107.5 . . ?
N1 C50 C51 124.0(8) . . ?
N1 C50 H50 118.0 . . ?
C51 C50 H50 118.0 . . ?
C50 N1 C56 117.0(7) . . ?
C52 C51 C50 118.6(8) . . ?
C52 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
C57 C54 C53 114.2(7) . . ?
C57 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C57 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
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
O14 C15 1.232(6) . ?
O14 Nd2 2.554(4) . ?
O13 Nd2 2.464(3) . ?
O12 C13 1.231(7) . ?
O12 Nd1 2.567(4) . ?
O11 C10 1.244(6) . ?
O11 Nd2 2.383(4) . ?
O8 C16 1.235(6) 1_655 ?
O8 Nd1 2.383(4) . ?
O9 Nd1 2.451(4) . ?
O10 C10 1.288(6) . ?
O10 Nd1 2.470(4) . ?
O7 C5 1.239(6) . ?
O7 Nd1 2.525(4) . ?
C15 O5 1.268(6) 1_455 ?
C15 C9 1.491(7) 2_455 ?
C15 Nd2 2.906(6) . ?
C13 O4 1.269(6) . ?
C13 C14 1.501(7) . ?
C13 Nd1 2.905(6) . ?
C10 C11 1.493(7) . ?
C16 O8 1.235(6) 1_455 ?
C16 O1 1.261(6) . ?
C16 C17 1.508(7) . ?
C9 C15 1.491(7) 2_455 ?
C9 C8 1.493(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 C4 1.506(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C11 C12 1.517(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C12 1.530(11) 2_565 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C55 C52 1.369(9) . ?
C55 C56 1.377(9) . ?
C55 H55 0.9300 . ?
C59 C60 1.361(8) . ?
C59 C58 1.369(9) . ?
C59 H59 0.9300 . ?
C17 C18 1.479(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.481(10) 2_456 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C58 C62 1.367(10) . ?
C58 C57 1.517(10) . ?
C56 N1 1.304(8) . ?
C56 H56 0.9300 . ?
C57 C54 1.490(11) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
N2 C61 1.306(10) . ?
N2 C60 1.317(8) . ?
C60 H60 0.9300 . ?
C62 C61 1.395(10) . ?
C62 H62 0.9300 . ?
C61 H61 0.9300 . ?
Nd1 O5 2.425(4) . ?
Nd1 O3 2.480(4) . ?
Nd1 O6 2.539(4) . ?
Nd1 O4 2.543(4) . ?
Nd1 C5 2.912(6) . ?
Nd1 Nd2 4.1050(16) 1_655 ?
Nd2 O6 2.437(4) . ?
Nd2 O4 2.487(4) 1_455 ?
Nd2 O1 2.491(4) . ?
Nd2 O5 2.508(4) 1_455 ?
Nd2 O2 2.540(4) . ?
Nd2 O3 2.545(4) . ?
Nd2 C1 2.914(6) . ?
Nd2 Nd1 4.1050(16) 1_455 ?
O6 C5 1.269(6) . ?
O5 C15 1.268(6) 1_655 ?
O5 Nd2 2.508(4) 1_655 ?
O4 Nd2 2.487(4) 1_655 ?
O3 C1 1.285(6) . ?
O2 C1 1.240(6) . ?
C5 C6 1.494(7) . ?
C2 C1 1.494(7) . ?
C2 C3 1.521(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 C7 1.494(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 C4 1.497(7) 2_666 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C3 1.497(7) 2_666 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C7 C8 1.511(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C52 C51 1.368(9) . ?
C52 C53 1.514(9) . ?
C53 C54 1.497(11) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C50 N1 1.303(10) . ?
C50 C51 1.398(10) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
