#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:28:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179379 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/76/4327601.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_4327601
loop_
_publ_author_name
'Yann Bretonnière'
'Marinella Mazzanti'
'Jacques Pécaut'
'Frank A. Dunand'
'André E. Merbach'
_publ_section_title
;
 Solid-State and Solution Properties of the Lanthanide Complexes of a New
 Heptadentate Tripodal Ligand: A Route to Gadolinium Complexes with an
 Improved Relaxation Efficiency
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6737
_journal_page_last               6745
_journal_paper_doi               10.1021/ic010591+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C42 H44 N8 Nd2 O19'
_chemical_formula_weight         1253.33
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 101.7240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.9762(10)
_cell_length_b                   13.0157(5)
_cell_length_c                   15.4341(6)
_cell_measurement_temperature    193(2)
_cell_volume                     4519.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28448
_diffrn_reflns_theta_full        28.94
_diffrn_reflns_theta_max         28.94
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    2.362
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.885
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         10879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0432P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0867
_reflns_number_gt                7769
_reflns_number_total             10879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0105912B_03.cif
_cod_data_source_block           struc3
_cod_database_code               4327601
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Nd1 Nd 0.037422(6) 0.357165(12) 0.042065(9) 0.01392(4) Uani 1 1 d
O1 O 0.01655(8) 0.25448(15) -0.09501(12) 0.0205(5) Uani 1 1 d
O2 O -0.04580(9) 0.14576(17) -0.18173(12) 0.0266(6) Uani 1 1 d
O3 O -0.03336(9) 0.39476(17) 0.14263(13) 0.0251(5) Uani 1 1 d
O11 O 0.04119(8) 0.54796(15) 0.05495(12) 0.0180(5) Uani 1 1 d
O12 O 0.10637(9) 0.67715(16) 0.06656(14) 0.0270(6) Uani 1 1 d
O21 O 0.09689(8) 0.43559(16) -0.05500(13) 0.0221(5) Uani 1 1 d
O22 O 0.17405(9) 0.43827(18) -0.12306(14) 0.0334(6) Uani 1 1 d
N1 N -0.00427(10) 0.17306(18) 0.05047(14) 0.0169(6) Uani 1 1 d
N2 N 0.11050(10) 0.44081(18) 0.17751(15) 0.0162(6) Uani 1 1 d
N3 N 0.14115(10) 0.27817(18) 0.04718(14) 0.0171(6) Uani 1 1 d
N4 N 0.08126(10) 0.23057(18) 0.18673(14) 0.0179(6) Uani 1 1 d
C1 C 0.03093(13) 0.1703(2) 0.20935(18) 0.0208(7) Uani 1 1 d
H1A H 0.0492(11) 0.112(2) 0.2549(17) 0.011(7) Uiso 1 1 d
H1B H 0.0099(12) 0.215(2) 0.2419(18) 0.026(8) Uiso 1 1 d
C2 C -0.01017(12) 0.1317(2) 0.12771(18) 0.0192(7) Uani 1 1 d
C3 C -0.05265(14) 0.0555(2) 0.13175(19) 0.0241(8) Uani 1 1 d
H3 H -0.0548(13) 0.015(2) 0.192(2) 0.032(9) Uiso 1 1 d
C4 C -0.08972(14) 0.0258(2) 0.0537(2) 0.0277(8) Uani 1 1 d
H4 H -0.1189(14) -0.027(3) 0.055(2) 0.041(10) Uiso 1 1 d
C5 C -0.08248(13) 0.0677(2) -0.0270(2) 0.0232(8) Uani 1 1 d
H5 H -0.1098(14) 0.055(3) -0.088(2) 0.044(10) Uiso 1 1 d
C6 C -0.03838(12) 0.1388(2) -0.02565(17) 0.0173(7) Uani 1 1 d
C7 C -0.02220(12) 0.1836(2) -0.10842(18) 0.0197(7) Uani 1 1 d
C11 C 0.11324(14) 0.2856(2) 0.26645(19) 0.0239(8) Uani 1 1 d
H11A H 0.1494(12) 0.244(2) 0.2996(19) 0.027(8) Uiso 1 1 d
H11B H 0.0919(15) 0.295(3) 0.314(2) 0.049(11) Uiso 1 1 d
C12 C 0.13840(12) 0.3880(2) 0.24812(18) 0.0176(7) Uani 1 1 d
C13 C 0.18541(13) 0.4299(2) 0.30852(19) 0.0233(8) Uani 1 1 d
H13 H 0.2039(11) 0.380(2) 0.3523(17) 0.015(7) Uiso 1 1 d
C14 C 0.20271(14) 0.5290(3) 0.2962(2) 0.0279(9) Uani 1 1 d
H14 H 0.2299(13) 0.560(2) 0.3344(19) 0.027(9) Uiso 1 1 d
C15 C 0.17315(13) 0.5859(2) 0.2249(2) 0.0248(8) Uani 1 1 d
H15 H 0.1870(11) 0.649(2) 0.2092(17) 0.017(8) Uiso 1 1 d
C16 C 0.12720(12) 0.5376(2) 0.16650(18) 0.0174(7) Uani 1 1 d
C17 C 0.09042(12) 0.5946(2) 0.08966(18) 0.0176(7) Uani 1 1 d
C21 C 0.12252(14) 0.1559(2) 0.1573(2) 0.0232(8) Uani 1 1 d
H21A H 0.1029(10) 0.107(2) 0.1252(16) 0.005(7) Uiso 1 1 d
H21B H 0.1466(13) 0.114(3) 0.212(2) 0.037(10) Uiso 1 1 d
C22 C 0.16282(12) 0.2006(2) 0.10169(18) 0.0202(7) Uani 1 1 d
C23 C 0.21751(14) 0.1566(3) 0.1007(2) 0.0277(8) Uani 1 1 d
H23 H 0.2302(16) 0.114(3) 0.138(2) 0.059(13) Uiso 1 1 d
C24 C 0.25025(14) 0.1916(3) 0.0410(2) 0.0299(9) Uani 1 1 d
H24 H 0.284(2) 0.197(4) 0.035(3) 0.12(2) Uiso 1 1 d
C25 C 0.22831(13) 0.2723(3) -0.0153(2) 0.0245(8) Uani 1 1 d
H25 H 0.2506(12) 0.305(2) -0.0538(18) 0.019(8) Uiso 1 1 d
C26 C 0.17421(12) 0.3140(2) -0.00944(18) 0.0194(7) Uani 1 1 d
C27 C 0.14720(13) 0.4033(2) -0.06772(19) 0.0206(7) Uani 1 1 d
Nd2 Nd 0.421870(7) 0.570172(12) 0.431128(10) 0.01691(4) Uani 1 1 d
O41 O 0.35337(9) 0.42116(17) 0.40748(14) 0.0272(6) Uani 1 1 d
O42 O 0.30702(10) 0.30031(18) 0.31759(16) 0.0428(7) Uani 1 1 d
O43 O 0.50225(9) 0.60376(18) 0.34854(13) 0.0271(6) Uani 1 1 d
O51 O 0.51374(8) 0.58223(15) 0.54943(12) 0.0189(5) Uani 1 1 d
O52 O 0.54612(10) 0.64145(18) 0.68575(14) 0.0329(6) Uani 1 1 d
O61 O 0.40050(9) 0.53144(17) 0.57500(13) 0.0257(6) Uani 1 1 d
O62 O 0.33352(10) 0.5033(2) 0.65877(16) 0.0437(7) Uani 1 1 d
N41 N 0.35596(10) 0.5482(2) 0.27404(16) 0.0231(7) Uani 1 1 d
N42 N 0.45552(10) 0.75196(18) 0.49508(15) 0.0188(6) Uani 1 1 d
N43 N 0.32626(10) 0.65537(19) 0.46621(16) 0.0212(6) Uani 1 1 d
N44 N 0.37448(10) 0.74459(19) 0.33129(16) 0.0212(6) Uani 1 1 d
C41 C 0.38077(14) 0.7213(3) 0.2393(2) 0.0290(8) Uani 1 1 d
H41A H 0.4223(13) 0.721(2) 0.2402(19) 0.032(9) Uiso 1 1 d
H41B H 0.3618(12) 0.774(2) 0.1964(19) 0.025(8) Uiso 1 1 d
C42 C 0.35420(13) 0.6183(3) 0.2094(2) 0.0261(8) Uani 1 1 d
C43 C 0.32783(16) 0.5964(3) 0.1230(2) 0.0375(10) Uani 1 1 d
H43 H 0.3306(13) 0.639(2) 0.0861(19) 0.026(9) Uiso 1 1 d
C44 C 0.30390(17) 0.5028(3) 0.1013(2) 0.0458(11) Uani 1 1 d
H44 H 0.2873(13) 0.500(3) 0.036(2) 0.038(9) Uiso 1 1 d
C45 C 0.30521(18) 0.4318(3) 0.1671(3) 0.0456(12) Uani 1 1 d
H45 H 0.2945(13) 0.391(2) 0.1595(19) 0.014(9) Uiso 1 1 d
C46 C 0.33105(13) 0.4566(3) 0.2539(2) 0.0284(9) Uani 1 1 d
C47 C 0.33059(13) 0.3859(3) 0.3313(2) 0.0285(9) Uani 1 1 d
C51 C 0.40656(14) 0.8403(2) 0.3626(2) 0.0269(8) Uani 1 1 d
H51A H 0.3797(13) 0.907(2) 0.3502(19) 0.030(9) Uiso 1 1 d
H51B H 0.4401(14) 0.846(3) 0.341(2) 0.037(10) Uiso 1 1 d
C52 C 0.43265(13) 0.8411(2) 0.4605(2) 0.0234(8) Uani 1 1 d
C53 C 0.43829(14) 0.9312(2) 0.5093(2) 0.0285(8) Uani 1 1 d
H53 H 0.4217(12) 0.986(2) 0.4824(18) 0.020(8) Uiso 1 1 d
C54 C 0.47012(14) 0.9307(2) 0.5947(2) 0.0289(8) Uani 1 1 d
H54 H 0.4722(13) 0.993(3) 0.624(2) 0.037(10) Uiso 1 1 d
C55 C 0.49686(13) 0.8415(3) 0.6296(2) 0.0256(8) Uani 1 1 d
H55 H 0.5203(13) 0.839(2) 0.684(2) 0.033(9) Uiso 1 1 d
C56 C 0.48852(12) 0.7525(2) 0.57868(19) 0.0199(7) Uani 1 1 d
C57 C 0.51840(12) 0.6522(2) 0.60930(19) 0.0210(7) Uani 1 1 d
C61 C 0.30975(13) 0.7586(3) 0.3322(2) 0.0264(8) Uani 1 1 d
H61A H 0.2975(13) 0.833(3) 0.319(2) 0.035(9) Uiso 1 1 d
H61B H 0.2868(13) 0.724(2) 0.291(2) 0.033(9) Uiso 1 1 d
C62 C 0.29225(12) 0.7253(2) 0.41547(19) 0.0215(7) Uani 1 1 d
C63 C 0.23916(13) 0.7596(3) 0.4359(2) 0.0298(9) Uani 1 1 d
H63 H 0.2201(14) 0.815(3) 0.402(2) 0.039(10) Uiso 1 1 d
C64 C 0.21973(14) 0.7198(3) 0.5079(2) 0.0365(10) Uani 1 1 d
H64 H 0.1813(12) 0.755(2) 0.5181(19) 0.028(9) Uiso 1 1 d
C65 C 0.25521(14) 0.6478(3) 0.5598(2) 0.0338(9) Uani 1 1 d
H65 H 0.2446(12) 0.631(2) 0.6072(19) 0.022(9) Uiso 1 1 d
C66 C 0.30804(13) 0.6182(2) 0.5389(2) 0.0239(8) Uani 1 1 d
C67 C 0.34999(14) 0.5439(2) 0.5967(2) 0.0252(8) Uani 1 1 d
O101 O 0.29471(18) 0.4863(4) 0.8889(3) 0.1309(17) Uani 1 1 d
O102 O 0.36045(14) 0.3853(2) 0.8029(2) 0.0835(12) Uani 1 1 d
O103 O 0.37633(11) 0.2115(2) 0.48989(17) 0.0582(9) Uani 1 1 d
O104 O 0.54502(10) 0.70559(19) 0.85437(15) 0.0371(7) Uani 1 1 d
O105 O 0.17062(12) 0.6031(2) 0.74215(18) 0.0583(9) 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
O11 Nd1 O21 81.30(6) 3_565 .
O11 Nd1 O1 75.91(6) 3_565 .
O21 Nd1 O1 74.71(7) . .
O11 Nd1 O11 63.45(7) 3_565 .
O21 Nd1 O11 67.56(7) . .
O1 Nd1 O11 127.33(6) . .
O11 Nd1 O3 77.81(6) 3_565 .
O21 Nd1 O3 143.98(7) . .
O1 Nd1 O3 126.71(6) . .
O11 Nd1 O3 76.88(7) . .
O11 Nd1 N3 141.76(7) 3_565 .
O21 Nd1 N3 63.77(7) . .
O1 Nd1 N3 80.09(7) . .
O11 Nd1 N3 112.18(7) . .
O3 Nd1 N3 140.13(7) . .
O11 Nd1 N1 105.30(7) 3_565 .
O21 Nd1 N1 132.38(7) . .
O1 Nd1 N1 62.14(7) . .
O11 Nd1 N1 157.54(7) . .
O3 Nd1 N1 81.79(7) . .
N3 Nd1 N1 88.77(7) . .
O11 Nd1 N2 123.47(7) 3_565 .
O21 Nd1 N2 88.18(7) . .
O1 Nd1 N2 152.36(7) . .
O11 Nd1 N2 61.23(6) . .
O3 Nd1 N2 79.49(7) . .
N3 Nd1 N2 72.84(7) . .
N1 Nd1 N2 121.61(7) . .
O11 Nd1 N4 153.21(7) 3_565 .
O21 Nd1 N4 125.46(7) . .
O1 Nd1 N4 109.99(7) . .
O11 Nd1 N4 121.55(6) . .
O3 Nd1 N4 78.15(7) . .
N3 Nd1 N4 63.89(7) . .
N1 Nd1 N4 59.46(7) . .
N2 Nd1 N4 62.71(7) . .
C7 O1 Nd1 122.79(18) . .
C17 O11 Nd1 119.43(17) . 3_565
C17 O11 Nd1 120.78(17) . .
Nd1 O11 Nd1 116.55(7) 3_565 .
C27 O21 Nd1 126.19(18) . .
C2 N1 C6 119.8(2) . .
C2 N1 Nd1 121.39(18) . .
C6 N1 Nd1 114.65(18) . .
C12 N2 C16 119.0(2) . .
C12 N2 Nd1 123.84(18) . .
C16 N2 Nd1 116.18(17) . .
C22 N3 C26 118.6(2) . .
C22 N3 Nd1 122.73(19) . .
C26 N3 Nd1 118.63(18) . .
C11 N4 C21 109.2(2) . .
C11 N4 C1 109.6(2) . .
C21 N4 C1 107.3(2) . .
C11 N4 Nd1 114.58(17) . .
C21 N4 Nd1 106.82(16) . .
C1 N4 Nd1 109.00(15) . .
N4 C1 C2 111.4(2) . .
N1 C2 C3 121.4(2) . .
N1 C2 C1 116.9(3) . .
C3 C2 C1 121.7(3) . .
C4 C3 C2 118.1(3) . .
C3 C4 C5 120.2(3) . .
C6 C5 C4 118.1(3) . .
N1 C6 C5 122.3(3) . .
N1 C6 C7 114.1(2) . .
C5 C6 C7 123.6(2) . .
O2 C7 O1 126.4(3) . .
O2 C7 C6 118.3(3) . .
O1 C7 C6 115.2(2) . .
N4 C11 C12 114.6(2) . .
N2 C12 C13 121.6(3) . .
N2 C12 C11 118.1(2) . .
C13 C12 C11 120.0(3) . .
C14 C13 C12 118.9(3) . .
C13 C14 C15 120.2(3) . .
C14 C15 C16 117.3(3) . .
N2 C16 C15 122.9(3) . .
N2 C16 C17 115.8(2) . .
C15 C16 C17 121.3(3) . .
O12 C17 O11 125.6(3) . .
O12 C17 C16 120.9(2) . .
O11 C17 C16 113.4(2) . .
N4 C21 C22 115.1(2) . .
N3 C22 C23 121.7(3) . .
N3 C22 C21 117.1(2) . .
C23 C22 C21 120.8(3) . .
C24 C23 C22 119.3(3) . .
C23 C24 C25 119.3(3) . .
C26 C25 C24 118.3(3) . .
N3 C26 C25 122.7(3) . .
N3 C26 C27 115.5(2) . .
C25 C26 C27 121.8(3) . .
O22 C27 O21 125.3(3) . .
O22 C27 C26 119.2(3) . .
O21 C27 C26 115.6(3) . .
O61 Nd2 O51 87.09(7) . 3_666
O61 Nd2 O41 74.40(7) . .
O51 Nd2 O41 74.62(7) 3_666 .
O61 Nd2 O43 144.73(6) . .
O51 Nd2 O43 73.31(7) 3_666 .
O41 Nd2 O43 125.30(7) . .
O61 Nd2 O51 69.01(7) . .
O51 Nd2 O51 64.10(8) 3_666 .
O41 Nd2 O51 125.00(7) . .
O43 Nd2 O51 76.03(6) . .
O61 Nd2 N41 130.06(7) . .
O51 Nd2 N41 104.32(7) 3_666 .
O41 Nd2 N41 62.89(8) . .
O43 Nd2 N41 83.91(7) . .
O51 Nd2 N41 158.98(7) . .
O61 Nd2 N43 64.09(7) . .
O51 Nd2 N43 145.90(7) 3_666 .
O41 Nd2 N43 80.05(7) . .
O43 Nd2 N43 140.77(8) . .
O51 Nd2 N43 116.27(7) . .
N41 Nd2 N43 83.40(7) . .
O61 Nd2 N42 86.67(7) . .
O51 Nd2 N42 124.00(6) 3_666 .
O41 Nd2 N42 153.21(7) . .
O43 Nd2 N42 80.87(7) . .
O51 Nd2 N42 61.79(7) . .
N41 Nd2 N42 121.47(8) . .
N43 Nd2 N42 74.62(7) . .
O61 Nd2 N44 122.55(7) . .
O51 Nd2 N44 150.30(7) 3_666 .
O41 Nd2 N44 112.62(7) . .
O43 Nd2 N44 79.85(7) . .
O51 Nd2 N44 121.40(7) . .
N41 Nd2 N44 59.64(7) . .
N43 Nd2 N44 61.74(7) . .
N42 Nd2 N44 62.14(7) . .
C47 O41 Nd2 123.3(2) . .
C57 O51 Nd2 121.60(17) . 3_666
C57 O51 Nd2 120.25(17) . .
Nd2 O51 Nd2 115.90(7) 3_666 .
C67 O61 Nd2 125.19(18) . .
C46 N41 C42 119.2(3) . .
C46 N41 Nd2 117.2(2) . .
C42 N41 Nd2 122.7(2) . .
C52 N42 C56 118.2(3) . .
C52 N42 Nd2 124.82(18) . .
C56 N42 Nd2 115.36(18) . .
C62 N43 C66 118.7(3) . .
C62 N43 Nd2 125.5(2) . .
C66 N43 Nd2 115.57(18) . .
C51 N44 C41 110.2(2) . .
C51 N44 C61 108.9(2) . .
C41 N44 C61 108.8(2) . .
C51 N44 Nd2 112.71(16) . .
C41 N44 Nd2 104.76(18) . .
C61 N44 Nd2 111.37(18) . .
N44 C41 C42 111.2(3) . .
N41 C42 C43 121.2(3) . .
N41 C42 C41 115.3(3) . .
C43 C42 C41 123.4(3) . .
C44 C43 C42 120.2(3) . .
C43 C44 C45 118.6(3) . .
C44 C45 C46 120.0(4) . .
N41 C46 C45 120.8(3) . .
N41 C46 C47 115.6(3) . .
C45 C46 C47 123.5(3) . .
O42 C47 O41 124.5(3) . .
O42 C47 C46 119.1(3) . .
O41 C47 C46 116.4(3) . .
N44 C51 C52 113.9(3) . .
N42 C52 C53 122.1(3) . .
N42 C52 C51 115.9(3) . .
C53 C52 C51 121.7(3) . .
C54 C53 C52 119.4(3) . .
C55 C54 C53 119.4(3) . .
C54 C55 C56 118.9(3) . .
N42 C56 C55 121.9(3) . .
N42 C56 C57 115.1(2) . .
C55 C56 C57 122.9(3) . .
O52 C57 O51 124.0(3) . .
O52 C57 C56 121.0(3) . .
O51 C57 C56 115.0(2) . .
C62 C61 N44 114.5(2) . .
N43 C62 C63 121.2(3) . .
N43 C62 C61 118.3(3) . .
C63 C62 C61 120.3(3) . .
C64 C63 C62 120.2(3) . .
C63 C64 C65 118.1(3) . .
C66 C65 C64 119.9(3) . .
N43 C66 C65 121.9(3) . .
N43 C66 C67 116.4(3) . .
C65 C66 C67 121.7(3) . .
O62 C67 O61 126.3(3) . .
O62 C67 C66 118.4(3) . .
O61 C67 C66 115.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O11 2.4353(18) 3_565
Nd1 O21 2.446(2) .
Nd1 O1 2.4657(19) .
Nd1 O11 2.491(2) .
Nd1 O3 2.514(2) .
Nd1 N3 2.582(2) .
Nd1 N1 2.594(2) .
Nd1 N2 2.636(2) .
Nd1 N4 2.793(2) .
O1 C7 1.270(3) .
O2 C7 1.252(3) .
O11 C17 1.299(3) .
O11 Nd1 2.4353(18) 3_565
O12 C17 1.212(4) .
O21 C27 1.282(3) .
O22 C27 1.237(4) .
N1 C2 1.340(4) .
N1 C6 1.349(3) .
N2 C12 1.337(3) .
N2 C16 1.338(4) .
N3 C22 1.343(4) .
N3 C26 1.352(4) .
N4 C11 1.483(3) .
N4 C21 1.492(4) .
N4 C1 1.497(4) .
C1 C2 1.499(4) .
C2 C3 1.402(4) .
C3 C4 1.381(4) .
C4 C5 1.401(4) .
C5 C6 1.369(4) .
C6 C7 1.517(4) .
C11 C12 1.503(4) .
C12 C13 1.387(4) .
C13 C14 1.374(4) .
C14 C15 1.384(4) .
C15 C16 1.391(4) .
C16 C17 1.504(4) .
C21 C22 1.502(4) .
C22 C23 1.384(4) .
C23 C24 1.380(5) .
C24 C25 1.391(5) .
C25 C26 1.376(4) .
C26 C27 1.523(4) .
Nd2 O61 2.423(2) .
Nd2 O51 2.4564(19) 3_666
Nd2 O41 2.478(2) .
Nd2 O43 2.487(2) .
Nd2 O51 2.4995(18) .
Nd2 N41 2.600(2) .
Nd2 N43 2.614(2) .
Nd2 N42 2.619(2) .
Nd2 N44 2.834(2) .
O41 C47 1.271(4) .
O42 C47 1.238(4) .
O51 C57 1.287(3) .
O51 Nd2 2.4563(19) 3_666
O52 C57 1.230(3) .
O61 C67 1.282(4) .
O62 C67 1.219(4) .
N41 C46 1.332(4) .
N41 C42 1.346(4) .
N42 C52 1.340(4) .
N42 C56 1.357(3) .
N43 C62 1.343(4) .
N43 C66 1.363(4) .
N44 C51 1.478(4) .
N44 C41 1.488(4) .
N44 C61 1.501(4) .
C41 C42 1.506(5) .
C42 C43 1.378(4) .
C43 C44 1.351(6) .
C44 C45 1.369(6) .
C45 C46 1.388(5) .
C46 C47 1.509(5) .
C51 C52 1.508(4) .
C52 C53 1.385(4) .
C53 C54 1.372(5) .
C54 C55 1.371(4) .
C55 C56 1.391(4) .
C56 C57 1.506(4) .
C61 C62 1.487(4) .
C62 C63 1.394(4) .
C63 C64 1.381(5) .
C64 C65 1.385(5) .
C65 C66 1.372(4) .
C66 C67 1.521(4) .
