#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:24:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179410 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/07/4330793.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_4330793
loop_
_publ_author_name
'Weixu Feng'
'Yao Zhang'
'Zhao Zhang'
'Xingqiang Lü'
'Han Liu'
'Guoxiang Shi'
'Dan Zou'
'Jirong Song'
'Daidi Fan'
'Wai-Kwok Wong'
'Richard A. Jones'
_publ_contact_author_address
;
Shaanxi Key Engineering Center of Bio-materials
Shaanxi Key Laboratory of Physico-inorganic Chemistry
Northwest University
Xi'an 
710069
China
;
_publ_contact_author_email       lvxq@nwu.edu.cn
_publ_contact_author_name        'Xingqiang Lu'
_publ_section_title
;
 Anion-Induced Self-Assembly of Luminescent and Magnetic Homoleptic Cyclic
 Tetranuclear Ln4(Salen)4 and Ln4(Salen)2 Complexes (Ln = Nd, Yb, Er, or
 Gd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11377
_journal_page_last               11386
_journal_paper_doi               10.1021/ic300918c
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C100 H136 Cl4 N8 Nd4 O24'
_chemical_formula_weight         2552.93
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.4820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.5179(14)
_cell_length_b                   16.1970(12)
_cell_length_c                   19.1175(14)
_cell_measurement_temperature    273(2)
_cell_volume                     5707.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker Smart CCD'
_diffrn_measurement_method       'φ and ω 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  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            56090
_diffrn_reflns_theta_full        32.22
_diffrn_reflns_theta_max         32.22
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.951
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.371
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.00030(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         18813
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          1.972
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0614P)²+21.2521P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                14883
_reflns_number_total             18813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300918c_si_002_1.cif
_cod_data_source_block           1.6EtOH
_cod_database_code               4330793
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_refinement_flags
Nd1 Nd 1.096831(11) -0.041750(13) 0.498482(10) 0.02253(6) Uani 1 1 d .
Nd2 Nd 1.021137(12) -0.051766(14) 0.668401(10) 0.02580(7) Uani 1 1 d .
C1 C 0.8946(3) -0.2218(4) 0.7042(3) 0.0487(13) Uani 1 1 d .
H1A H 0.8715 -0.2715 0.6862 0.073 Uiso 1 1 calc R
H1B H 0.8582 -0.1818 0.7128 0.073 Uiso 1 1 calc R
H1C H 0.9237 -0.2337 0.7473 0.073 Uiso 1 1 calc R
C2 C 0.9406(3) -0.2349(3) 0.5925(3) 0.0356(9) Uani 1 1 d .
C3 C 0.8985(3) -0.3036(4) 0.5766(4) 0.0532(15) Uani 1 1 d .
H3A H 0.8662 -0.3220 0.6076 0.064 Uiso 1 1 calc R
C4 C 0.9045(4) -0.3454(4) 0.5139(4) 0.064(2) Uani 1 1 d .
H4A H 0.8740 -0.3897 0.5017 0.077 Uiso 1 1 calc R
C5 C 0.9546(4) -0.3220(4) 0.4701(4) 0.0552(15) Uani 1 1 d .
H5A H 0.9595 -0.3524 0.4296 0.066 Uiso 1 1 calc R
C6 C 0.9994(3) -0.2523(3) 0.4852(3) 0.0388(10) Uani 1 1 d .
C7 C 0.9899(2) -0.2045(3) 0.5457(2) 0.0306(8) Uani 1 1 d .
C8 C 1.0579(3) -0.2404(3) 0.4405(3) 0.0387(10) Uani 1 1 d .
H8A H 1.0630 -0.2800 0.4061 0.046 Uiso 1 1 calc R
C9 C 1.1633(3) -0.1764(3) 0.4008(2) 0.0377(10) Uani 1 1 d .
H9A H 1.1585 -0.1238 0.3754 0.045 Uiso 1 1 calc R
C10 C 1.1717(3) -0.2421(4) 0.3464(3) 0.0477(13) Uani 1 1 d .
H10A H 1.1280 -0.2447 0.3143 0.057 Uiso 1 1 calc R
H10B H 1.1784 -0.2953 0.3694 0.057 Uiso 1 1 calc R
C11 C 1.2360(5) -0.2240(5) 0.3056(3) 0.067(2) Uani 1 1 d .
H11A H 1.2420 -0.2689 0.2731 0.080 Uiso 1 1 calc R
H11B H 1.2266 -0.1740 0.2784 0.080 Uiso 1 1 calc R
C12 C 1.3046(4) -0.2136(6) 0.3529(4) 0.074(2) Uani 1 1 d .
H12A H 1.3431 -0.1969 0.3249 0.089 Uiso 1 1 calc R
H12B H 1.3181 -0.2663 0.3743 0.089 Uiso 1 1 calc R
C13 C 1.2980(3) -0.1496(4) 0.4109(3) 0.0518(14) Uani 1 1 d .
H13A H 1.2921 -0.0950 0.3903 0.062 Uiso 1 1 calc R
H13B H 1.3418 -0.1497 0.4430 0.062 Uiso 1 1 calc R
C14 C 1.2326(3) -0.1701(4) 0.4510(3) 0.0410(11) Uani 1 1 d .
H14A H 1.2412 -0.2238 0.4738 0.049 Uiso 1 1 calc R
C15 C 1.2724(3) -0.1009(4) 0.5571(3) 0.0397(10) Uani 1 1 d .
H15A H 1.3152 -0.1293 0.5522 0.048 Uiso 1 1 calc R
C16 C 1.2695(3) -0.0531(3) 0.6217(3) 0.0352(9) Uani 1 1 d .
C17 C 1.2038(2) -0.0361(3) 0.6509(2) 0.0293(8) Uani 1 1 d .
C18 C 1.2077(2) -0.0015(3) 0.7187(2) 0.0336(9) Uani 1 1 d .
C19 C 1.2720(3) 0.0232(4) 0.7536(3) 0.0476(12) Uani 1 1 d .
H19A H 1.2728 0.0494 0.7970 0.057 Uiso 1 1 calc R
C20 C 1.3365(3) 0.0086(5) 0.7233(4) 0.0595(17) Uani 1 1 d .
H20A H 1.3805 0.0258 0.7462 0.071 Uiso 1 1 calc R
C21 C 1.3352(3) -0.0309(4) 0.6596(3) 0.0504(14) Uani 1 1 d .
H21A H 1.3787 -0.0433 0.6413 0.060 Uiso 1 1 calc R
C22 C 1.1415(4) 0.0357(5) 0.8168(3) 0.0526(14) Uani 1 1 d .
H22A H 1.1899 0.0524 0.8333 0.079 Uiso 1 1 calc R
H22B H 1.1259 -0.0072 0.8467 0.079 Uiso 1 1 calc R
H22C H 1.1094 0.0821 0.8178 0.079 Uiso 1 1 calc R
C23 C 1.1358(3) -0.2373(4) 0.6822(3) 0.0491(13) Uani 1 1 d .
H23A H 1.1571 -0.2794 0.7129 0.074 Uiso 1 1 calc R
H23B H 1.1735 -0.2070 0.6623 0.074 Uiso 1 1 calc R
H23C H 1.1046 -0.2623 0.6452 0.074 Uiso 1 1 calc R
C24 C 1.0777(3) -0.2092(3) 0.7867(2) 0.0359(9) Uani 1 1 d .
C25 C 1.1048(3) -0.2788(4) 0.8204(3) 0.0470(12) Uani 1 1 d .
H25A H 1.1382 -0.3116 0.7999 0.056 Uiso 1 1 calc R
C26 C 1.0821(4) -0.3007(4) 0.8857(3) 0.0573(16) Uani 1 1 d .
H26A H 1.1009 -0.3478 0.9086 0.069 Uiso 1 1 calc R
C27 C 1.0321(4) -0.2531(4) 0.9167(3) 0.0508(14) Uani 1 1 d .
H27A H 1.0166 -0.2686 0.9596 0.061 Uiso 1 1 calc R
C28 C 1.0047(3) -0.1809(3) 0.8829(2) 0.0389(10) Uani 1 1 d .
C29 C 1.0270(3) -0.1574(3) 0.8170(2) 0.0336(9) Uani 1 1 d .
C30 C 0.9512(3) -0.1336(4) 0.9146(2) 0.0404(11) Uani 1 1 d .
H30A H 0.9358 -0.1522 0.9567 0.049 Uiso 1 1 calc R
C31 C 0.8653(3) -0.0191(4) 0.9169(3) 0.0405(10) Uani 1 1 d .
H31A H 0.8287 -0.0574 0.9315 0.049 Uiso 1 1 calc R
C32 C 0.8959(3) 0.0306(4) 0.9801(3) 0.0486(13) Uani 1 1 d .
H32A H 0.9346 0.0660 0.9668 0.058 Uiso 1 1 calc R
H32B H 0.9162 -0.0066 1.0166 0.058 Uiso 1 1 calc R
C33 C 0.8370(4) 0.0834(4) 1.0084(3) 0.0510(14) Uani 1 1 d .
H33A H 0.8004 0.0479 1.0257 0.061 Uiso 1 1 calc R
H33B H 0.8581 0.1168 1.0473 0.061 Uiso 1 1 calc R
C34 C 0.8022(4) 0.1390(4) 0.9508(3) 0.0580(16) Uani 1 1 d .
H34A H 0.7633 0.1702 0.9689 0.070 Uiso 1 1 calc R
H34B H 0.8380 0.1780 0.9370 0.070 Uiso 1 1 calc R
C35 C 0.7721(3) 0.0907(4) 0.8873(3) 0.0523(14) Uani 1 1 d .
H35A H 0.7527 0.1287 0.8510 0.063 Uiso 1 1 calc R
H35B H 0.7327 0.0560 0.8999 0.063 Uiso 1 1 calc R
C36 C 0.8305(3) 0.0364(4) 0.8582(3) 0.0408(11) Uani 1 1 d .
H36A H 0.8676 0.0715 0.8402 0.049 Uiso 1 1 calc R
C37 C 0.8222(3) -0.0097(3) 0.7417(2) 0.0368(10) Uani 1 1 d .
H37A H 0.8621 0.0242 0.7375 0.044 Uiso 1 1 calc R
C38 C 0.7908(3) -0.0545(3) 0.6799(3) 0.0369(10) Uani 1 1 d .
C39 C 0.7228(3) -0.0953(4) 0.6805(3) 0.0493(13) Uani 1 1 d .
H39A H 0.6993 -0.0951 0.7214 0.059 Uiso 1 1 calc R
C40 C 0.6916(3) -0.1345(5) 0.6228(4) 0.0608(17) Uani 1 1 d .
H40A H 0.6471 -0.1607 0.6245 0.073 Uiso 1 1 calc R
C41 C 0.7258(3) -0.1356(4) 0.5605(3) 0.0515(14) Uani 1 1 d .
H41A H 0.7043 -0.1620 0.5205 0.062 Uiso 1 1 calc R
C42 C 0.7923(3) -0.0968(3) 0.5596(3) 0.0360(9) Uani 1 1 d .
C43 C 0.8276(2) -0.0573(3) 0.6190(2) 0.0305(8) Uani 1 1 d .
C44 C 0.8072(4) -0.1459(4) 0.4424(3) 0.0494(13) Uani 1 1 d .
H44A H 0.7799 -0.1910 0.4592 0.074 Uiso 1 1 calc R
H44B H 0.8493 -0.1671 0.4229 0.074 Uiso 1 1 calc R
H44C H 0.7776 -0.1162 0.4069 0.074 Uiso 1 1 calc R
C45 C 1.1601(8) -0.4075(9) 0.5394(6) 0.123(5) Uani 1 1 d D
H45A H 1.1872 -0.4516 0.5196 0.148 Uiso 1 1 calc R
H45B H 1.1448 -0.3689 0.5020 0.148 Uiso 1 1 calc R
C46 C 1.0959(8) -0.4418(7) 0.5695(8) 0.115(4) Uani 1 1 d D
H46A H 1.0654 -0.4692 0.5332 0.172 Uiso 1 1 calc R
H46B H 1.0693 -0.3978 0.5889 0.172 Uiso 1 1 calc R
H46C H 1.1113 -0.4806 0.6058 0.172 Uiso 1 1 calc R
C47 C 0.9337(19) -0.4850(19) 0.7161(19) 0.43(4) Uani 1 1 d D
H47A H 0.9535 -0.4349 0.6977 0.512 Uiso 1 1 calc R
H47B H 0.8813 -0.4832 0.7074 0.512 Uiso 1 1 calc R
C48 C 0.964(2) -0.562(2) 0.6803(14) 0.34(3) Uani 1 1 d D
H48A H 0.9521 -0.5594 0.6304 0.509 Uiso 1 1 calc R
H48B H 0.9435 -0.6115 0.6982 0.509 Uiso 1 1 calc R
H48C H 1.0160 -0.5642 0.6902 0.509 Uiso 1 1 calc R
C49 C 0.852(3) -0.264(3) 0.2613(16) 0.531(18) Uani 1 1 d D
H49A H 0.8256 -0.2252 0.2293 0.638 Uiso 1 1 calc R
H49B H 0.8790 -0.3032 0.2361 0.638 Uiso 1 1 calc R
C50 C 0.8959(13) -0.223(2) 0.3226(12) 0.288(18) Uani 1 1 d D
H50A H 0.9336 -0.1900 0.3054 0.432 Uiso 1 1 calc R
H50B H 0.9171 -0.2643 0.3539 0.432 Uiso 1 1 calc R
H50C H 0.8648 -0.1879 0.3472 0.432 Uiso 1 1 calc R
N1 N 1.1026(2) -0.1804(3) 0.4443(2) 0.0344(8) Uani 1 1 d .
N2 N 1.2219(2) -0.1076(3) 0.5068(2) 0.0337(8) Uani 1 1 d .
N3 N 0.9237(2) -0.0669(3) 0.8876(2) 0.0384(9) Uani 1 1 d .
H3B H 0.9402 -0.0487 0.8500 0.046 Uiso 1 1 calc R
N4 N 0.7968(2) -0.0154(3) 0.8013(2) 0.0438(10) Uani 1 1 d .
O1 O 0.93985(18) -0.1895(2) 0.65376(18) 0.0355(7) Uani 1 1 d .
O2 O 1.02557(16) -0.13587(18) 0.56306(15) 0.0273(5) Uani 1 1 d .
O3 O 1.13896(17) -0.0530(2) 0.61939(16) 0.0313(6) Uani 1 1 d .
O4 O 1.14037(19) 0.0047(3) 0.74455(16) 0.0391(8) Uani 1 1 d .
O5 O 1.0941(2) -0.1816(2) 0.72166(17) 0.0381(7) Uani 1 1 d .
O6 O 1.0017(2) -0.0913(2) 0.78322(16) 0.0374(7) Uani 1 1 d .
O7 O 0.89324(16) -0.0231(2) 0.61468(15) 0.0286(6) Uani 1 1 d .
O8 O 0.82924(19) -0.0916(2) 0.49959(18) 0.0366(7) Uani 1 1 d .
O9 O 1.02085(16) 0.04151(18) 0.56658(15) 0.0256(5) Uani 1 1 d .
O10 O 1.2043(6) -0.3669(7) 0.5925(4) 0.144(4) Uani 1 1 d D
H10C H 1.2399 -0.3475 0.5759 0.216 Uiso 1 1 calc R
O11 O 0.9554(9) -0.4926(18) 0.791(2) 0.84(6) Uani 1 1 d D
H11C H 0.9383 -0.4540 0.8120 1.265 Uiso 1 1 calc R
O12 O 0.8072(11) -0.3013(10) 0.3125(10) 0.41(2) Uani 1 1 d D
H12C H 0.7742 -0.3279 0.2916 0.620 Uiso 1 1 calc R
Cl1 Cl 0.98925(9) 0.10388(9) 0.72041(8) 0.0527(3) Uani 1 1 d .
Cl2 Cl 1.14763(18) 0.1869(2) -0.04994(12) 0.1188(13) 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'
Cl Cl 0.1484 0.1585 '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 O9 134.51(10) . 3_756
O3 Nd1 O9 70.90(10) . .
O9 Nd1 O9 74.47(11) 3_756 .
O3 Nd1 O7 148.73(11) . 3_756
O9 Nd1 O7 71.36(10) 3_756 3_756
O9 Nd1 O7 109.62(10) . 3_756
O3 Nd1 O2 66.48(11) . .
O9 Nd1 O2 75.78(10) 3_756 .
O9 Nd1 O2 72.78(10) . .
O7 Nd1 O2 144.65(10) 3_756 .
O3 Nd1 N1 108.29(12) . .
O9 Nd1 N1 81.86(12) 3_756 .
O9 Nd1 N1 141.35(12) . .
O7 Nd1 N1 90.55(12) 3_756 .
O2 Nd1 N1 72.03(11) . .
O3 Nd1 N2 72.19(11) . .
O9 Nd1 N2 143.98(11) 3_756 .
O9 Nd1 N2 140.76(12) . .
O7 Nd1 N2 95.24(11) 3_756 .
O2 Nd1 N2 103.94(12) . .
N1 Nd1 N2 64.55(14) . .
O3 Nd1 O8 85.71(11) . 3_756
O9 Nd1 O8 117.65(11) 3_756 3_756
O9 Nd1 O8 81.91(10) . 3_756
O7 Nd1 O8 63.95(11) 3_756 3_756
O2 Nd1 O8 147.07(10) . 3_756
N1 Nd1 O8 136.62(12) . 3_756
N2 Nd1 O8 82.54(13) . 3_756
O3 Nd1 Nd2 41.52(8) . .
O9 Nd1 Nd2 93.10(7) 3_756 .
O9 Nd1 Nd2 41.86(7) . .
O7 Nd1 Nd2 151.34(7) 3_756 .
O2 Nd1 Nd2 41.31(7) . .
N1 Nd1 Nd2 111.47(9) . .
N2 Nd1 Nd2 110.47(9) . .
O8 Nd1 Nd2 105.94(7) 3_756 .
O3 Nd1 Nd1 103.47(7) . 3_756
O9 Nd1 Nd1 37.36(7) 3_756 3_756
O9 Nd1 Nd1 37.11(7) . 3_756
O7 Nd1 Nd1 90.65(7) 3_756 3_756
O2 Nd1 Nd1 70.11(7) . 3_756
N1 Nd1 Nd1 113.78(10) . 3_756
N2 Nd1 Nd1 173.86(9) . 3_756
O8 Nd1 Nd1 101.66(8) 3_756 3_756
Nd2 Nd1 Nd1 64.208(7) . 3_756
O3 Nd1 Nd2 155.71(8) . 3_756
O9 Nd1 Nd2 35.46(7) 3_756 3_756
O9 Nd1 Nd2 85.21(7) . 3_756
O7 Nd1 Nd2 37.37(7) 3_756 3_756
O2 Nd1 Nd2 111.23(7) . 3_756
N1 Nd1 Nd2 92.97(10) . 3_756
N2 Nd1 Nd2 129.47(8) . 3_756
O8 Nd1 Nd2 86.69(8) 3_756 3_756
Nd2 Nd1 Nd2 119.963(8) . 3_756
Nd1 Nd1 Nd2 55.754(7) 3_756 3_756
O6 Nd2 O2 129.79(11) . .
O6 Nd2 O3 125.14(12) . .
O2 Nd2 O3 65.11(10) . .
O6 Nd2 O9 156.54(11) . .
O2 Nd2 O9 71.81(10) . .
O3 Nd2 O9 68.81(10) . .
O6 Nd2 O7 102.03(11) . .
O2 Nd2 O7 82.61(10) . .
O3 Nd2 O7 132.64(10) . .
O9 Nd2 O7 68.66(10) . .
O6 Nd2 O5 62.75(11) . .
O2 Nd2 O5 79.50(10) . .
O3 Nd2 O5 72.59(11) . .
O9 Nd2 O5 138.82(10) . .
O7 Nd2 O5 136.38(12) . .
O6 Nd2 O4 77.13(12) . .
O2 Nd2 O4 123.14(10) . .
O3 Nd2 O4 59.69(10) . .
O9 Nd2 O4 99.16(11) . .
O7 Nd2 O4 147.77(11) . .
O5 Nd2 O4 72.49(12) . .
O6 Nd2 O1 74.75(12) . .
O2 Nd2 O1 60.90(10) . .
O3 Nd2 O1 117.52(10) . .
O9 Nd2 O1 117.86(10) . .
O7 Nd2 O1 67.51(11) . .
O5 Nd2 O1 69.01(12) . .
O4 Nd2 O1 139.56(11) . .
O6 Nd2 Cl1 81.78(9) . .
O2 Nd2 Cl1 145.36(8) . .
O3 Nd2 Cl1 111.66(9) . .
O9 Nd2 Cl1 75.12(7) . .
O7 Nd2 Cl1 75.99(8) . .
O5 Nd2 Cl1 134.17(8) . .
O4 Nd2 Cl1 71.99(9) . .
O1 Nd2 Cl1 130.54(8) . .
O6 Nd2 Nd1 161.33(8) . .
O2 Nd2 Nd1 41.11(7) . .
O3 Nd2 Nd1 39.88(7) . .
O9 Nd2 Nd1 40.90(7) . .
O7 Nd2 Nd1 93.13(6) . .
O5 Nd2 Nd1 98.71(7) . .
O4 Nd2 Nd1 95.81(7) . .
O1 Nd2 Nd1 101.66(7) . .
Cl1 Nd2 Nd1 112.80(4) . .
O6 Nd2 Nd1 136.94(9) . 3_756
O2 Nd2 Nd1 67.09(7) . 3_756
O3 Nd2 Nd1 97.86(7) . 3_756
O9 Nd2 Nd1 34.47(7) . 3_756
O7 Nd2 Nd1 35.59(6) . 3_756
O5 Nd2 Nd1 145.97(8) . 3_756
O4 Nd2 Nd1 131.55(9) . 3_756
O1 Nd2 Nd1 88.48(7) . 3_756
Cl1 Nd2 Nd1 79.85(3) . 3_756
Nd1 Nd2 Nd1 60.037(8) . 3_756
C3 C2 O1 124.4(5) . .
C3 C2 C7 121.6(5) . .
O1 C2 C7 114.0(4) . .
C2 C3 C4 119.6(5) . .
C5 C4 C3 120.7(5) . .
C4 C5 C6 121.2(6) . .
C5 C6 C7 119.1(5) . .
C5 C6 C8 116.2(5) . .
C7 C6 C8 124.4(4) . .
O2 C7 C6 124.6(4) . .
O2 C7 C2 117.9(4) . .
C6 C7 C2 117.4(4) . .
N1 C8 C6 125.8(4) . .
N1 C9 C10 119.8(5) . .
N1 C9 C14 106.8(4) . .
C10 C9 C14 110.1(4) . .
C9 C10 C11 110.9(5) . .
C12 C11 C10 112.1(6) . .
C11 C12 C13 113.0(5) . .
C12 C13 C14 109.8(6) . .
N2 C14 C9 109.4(4) . .
N2 C14 C13 112.1(5) . .
C9 C14 C13 110.9(4) . .
N2 C15 C16 126.6(4) . .
C21 C16 C17 118.9(5) . .
C21 C16 C15 118.2(5) . .
C17 C16 C15 122.5(4) . .
O3 C17 C18 117.9(4) . .
O3 C17 C16 124.0(4) . .
C18 C17 C16 118.1(4) . .
C19 C18 O4 125.1(4) . .
C19 C18 C17 122.1(5) . .
O4 C18 C17 112.8(4) . .
C18 C19 C20 119.1(5) . .
C21 C20 C19 120.2(5) . .
C20 C21 C16 121.2(5) . .
C25 C24 O5 125.9(4) . .
C25 C24 C29 121.3(4) . .
O5 C24 C29 112.8(4) . .
C24 C25 C26 120.0(5) . .
C27 C26 C25 120.7(5) . .
C26 C27 C28 119.7(5) . .
C27 C28 C29 120.5(5) . .
C27 C28 C30 119.0(5) . .
C29 C28 C30 120.4(4) . .
O6 C29 C28 122.4(4) . .
O6 C29 C24 119.9(4) . .
C28 C29 C24 117.7(4) . .
N3 C30 C28 123.0(4) . .
N3 C31 C32 110.4(5) . .
N3 C31 C36 107.5(4) . .
C32 C31 C36 111.8(5) . .
C31 C32 C33 110.8(5) . .
C34 C33 C32 110.1(5) . .
C35 C34 C33 112.1(6) . .
C34 C35 C36 111.7(5) . .
N4 C36 C31 109.1(5) . .
N4 C36 C35 109.4(5) . .
C31 C36 C35 109.4(4) . .
N4 C37 C38 122.2(5) . .
C43 C38 C39 119.5(5) . .
C43 C38 C37 119.9(4) . .
C39 C38 C37 120.6(4) . .
C40 C39 C38 121.3(5) . .
C39 C40 C41 120.4(5) . .
C42 C41 C40 118.6(6) . .
C41 C42 O8 123.0(5) . .
C41 C42 C43 122.9(5) . .
O8 C42 C43 114.1(4) . .
O7 C43 C38 123.5(4) . .
O7 C43 C42 119.3(4) . .
C38 C43 C42 117.2(4) . .
O10 C45 C46 109.2(11) . .
O11 C47 C48 107(3) . .
O12 C49 C50 88(2) . .
C8 N1 C9 122.2(4) . .
C8 N1 Nd1 131.3(3) . .
C9 N1 Nd1 105.3(3) . .
C15 N2 C14 117.2(4) . .
C15 N2 Nd1 127.3(3) . .
C14 N2 Nd1 114.9(3) . .
C30 N3 C31 124.4(4) . .
C37 N4 C36 117.0(5) . .
C2 O1 C1 115.4(4) . .
C2 O1 Nd2 118.5(2) . .
C1 O1 Nd2 126.1(3) . .
C7 O2 Nd1 133.2(3) . .
C7 O2 Nd2 128.5(3) . .
Nd1 O2 Nd2 97.58(11) . .
C17 O3 Nd1 128.9(3) . .
C17 O3 Nd2 128.9(3) . .
Nd1 O3 Nd2 98.60(11) . .
C18 O4 C22 115.3(4) . .
C18 O4 Nd2 120.2(3) . .
C22 O4 Nd2 124.3(3) . .
C24 O5 C23 116.3(4) . .
C24 O5 Nd2 117.0(3) . .
C23 O5 Nd2 125.0(3) . .
C29 O6 Nd2 127.1(3) . .
C43 O7 Nd1 112.3(3) . 3_756
C43 O7 Nd2 135.6(3) . .
Nd1 O7 Nd2 107.04(11) 3_756 .
C42 O8 C44 117.7(4) . .
C42 O8 Nd1 110.1(3) . 3_756
C44 O8 Nd1 130.1(3) . 3_756
Nd1 O9 Nd1 105.53(11) 3_756 .
Nd1 O9 Nd2 110.07(11) 3_756 .
Nd1 O9 Nd2 97.24(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O3 2.375(3) .
Nd1 O9 2.404(3) 3_756
Nd1 O9 2.417(3) .
Nd1 O7 2.428(3) 3_756
Nd1 O2 2.429(3) .
Nd1 N1 2.480(4) .
Nd1 N2 2.541(4) .
Nd1 O8 2.555(3) 3_756
Nd1 Nd2 3.6624(4) .
Nd1 Nd1 3.8384(5) 3_756
Nd1 Nd2 3.9892(4) 3_756
Nd2 O6 2.347(3) .
Nd2 O2 2.439(3) .
Nd2 O3 2.455(3) .
Nd2 O9 2.464(3) .
Nd2 O7 2.533(3) .
Nd2 O5 2.650(3) .
Nd2 O4 2.686(4) .
Nd2 O1 2.691(3) .
Nd2 Cl1 2.7938(14) .
Nd2 Nd1 3.9892(4) 3_756
C1 O1 1.435(5) .
C2 C3 1.376(7) .
C2 O1 1.384(6) .
C2 C7 1.426(6) .
C3 C4 1.390(10) .
C4 C5 1.362(9) .
C5 C6 1.414(7) .
C6 C7 1.417(6) .
C6 C8 1.454(7) .
C7 O2 1.319(5) .
C8 N1 1.274(7) .
C9 N1 1.462(6) .
C9 C10 1.506(7) .
C9 C14 1.530(8) .
C10 C11 1.512(9) .
C11 C12 1.497(12) .
C12 C13 1.531(9) .
C13 C14 1.531(7) .
C14 N2 1.497(6) .
C15 N2 1.281(7) .
C15 C16 1.462(7) .
C16 C21 1.402(7) .
C16 C17 1.414(6) .
C17 O3 1.319(5) .
C17 C18 1.408(6) .
C18 C19 1.369(7) .
C18 O4 1.388(6) .
C19 C20 1.397(9) .
C20 C21 1.374(9) .
C22 O4 1.469(6) .
C23 O5 1.445(6) .
C24 C25 1.370(7) .
C24 O5 1.382(6) .
C24 C29 1.423(6) .
C25 C26 1.401(8) .
C26 C27 1.381(9) .
C27 C28 1.407(7) .
C28 C29 1.415(6) .
C28 C30 1.430(7) .
C29 O6 1.313(5) .
C30 N3 1.283(7) .
C31 N3 1.483(6) .
C31 C32 1.516(8) .
C31 C36 1.531(7) .
C32 C33 1.525(8) .
C33 C34 1.518(9) .
C34 C35 1.507(10) .
C35 C36 1.539(7) .
C36 N4 1.464(8) .
C37 N4 1.278(6) .
C37 C38 1.459(8) .
C38 C43 1.405(6) .
C38 C39 1.423(7) .
C39 C40 1.354(10) .
C40 C41 1.403(9) .
C41 C42 1.383(7) .
C42 O8 1.394(6) .
C42 C43 1.409(7) .
C43 O7 1.345(5) .
C44 O8 1.432(6) .
C45 O10 1.405(12) .
C45 C46 1.478(14) .
C47 O11 1.46(2) .
C47 C48 1.561(18) .
C49 O12 1.473(19) .
C49 C50 1.515(18) .
O7 Nd1 2.428(3) 3_756
O8 Nd1 2.555(3) 3_756
O9 Nd1 2.404(3) 3_756
