#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:02:58 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180409 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/78/7207806.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_7207806
loop_
_publ_author_name
'Feng, Weixu'
'Zhang, Yao'
'Lü, Xingqiang'
'Hui, Yani'
'Shi, Guoxiang'
'Zou, Dan'
'Song, Jirong'
'Fan, Daidi'
'Wong, Wai-Kwok'
'Jones, Richard A.'
_publ_section_title
;
 Near-infrared (NIR) luminescent homoleptic lanthanide Salen complexes
 Ln4(Salen)4 (Ln = Nd, Yb or Er)
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3456
_journal_paper_doi               10.1039/c2ce06566e
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C88 H106 N12 Nd4 O33'
_chemical_formula_weight         2436.81
_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                110.087(2)
_cell_angle_beta                 104.020(2)
_cell_angle_gamma                108.7390(10)
_cell_formula_units_Z            1
_cell_length_a                   14.4121(9)
_cell_length_b                   14.7205(9)
_cell_length_c                   14.7927(10)
_cell_measurement_reflns_used    8717
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     2562.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0894
_diffrn_reflns_av_sigmaI/netI    0.1088
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18612
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.6468
_exptl_absorpt_correction_T_min  0.5564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.416
_refine_diff_density_min         -2.583
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       0.0077(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         8717
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0752
_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)+(0.1325P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1978
_refine_ls_wR_factor_ref         0.2431
_reflns_number_gt                5493
_reflns_number_total             8717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06566e.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207806
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
Nd1 Nd 0.43215(4) 0.97243(4) 0.35688(4) 0.0516(3) Uani 1 1 d .
Nd2 Nd 0.58994(4) 0.82898(4) 0.39608(5) 0.0563(3) Uani 1 1 d .
N1 N 0.3461(7) 0.9109(7) 0.1606(7) 0.058(2) Uani 1 1 d .
N2 N 0.2387(6) 0.8487(7) 0.2698(7) 0.059(2) Uani 1 1 d .
N3 N 0.8130(8) 0.7362(8) 0.6313(8) 0.076(3) Uani 1 1 d .
N4 N 0.7883(7) 0.6300(9) 0.4184(9) 0.078(3) Uani 1 1 d .
H4B H 0.7619 0.6756 0.4249 0.094 Uiso 1 1 calc R
N5 N 0.8452(8) 1.0386(10) 0.5276(9) 0.081(3) Uani 1 1 d .
N6 N 0.1748(14) 0.6513(18) 0.8037(14) 0.176(10) Uani 1 1 d D
O1 O 0.6962(6) 0.8657(7) 0.2748(7) 0.076(2) Uani 1 1 d .
O2 O 0.5281(5) 0.8936(5) 0.2730(5) 0.0568(17) Uani 1 1 d .
O3 O 0.4066(5) 0.8019(5) 0.3598(5) 0.0511(16) Uani 1 1 d .
O4 O 0.4531(5) 0.6626(5) 0.4097(6) 0.0629(19) Uani 1 1 d .
O5 O 0.4560(6) 0.8553(6) 0.6482(6) 0.068(2) Uani 1 1 d .
O6 O 0.6140(6) 0.8782(5) 0.5843(6) 0.0568(18) Uani 1 1 d .
O7 O 0.6513(6) 0.6953(6) 0.3556(6) 0.070(2) Uani 1 1 d .
O8 O 0.4788(5) 0.6588(6) 0.2084(6) 0.071(2) Uani 1 1 d .
O9 O 0.5964(5) 1.0065(5) 0.4841(5) 0.0549(17) Uani 1 1 d .
H9B H 0.6596 1.0665 0.4940 0.066 Uiso 1 1 calc R
O11 O 0.7843(6) 0.9425(7) 0.5053(7) 0.083(2) Uani 1 1 d .
O12 O 0.8051(7) 1.0908(8) 0.4958(9) 0.100(3) Uani 1 1 d .
O13 O 0.9393(7) 1.0742(9) 0.5731(10) 0.132(4) Uani 1 1 d .
O14 O 0.1158(13) 0.5625(14) 0.7499(18) 0.262(13) Uani 1 1 d D
O15 O 0.2473(13) 0.6930(14) 0.7937(15) 0.179(7) Uani 1 1 d D
O16 O 0.1534(15) 0.6943(18) 0.8687(15) 0.267(12) Uani 1 1 d D
C1 C 0.7944(10) 0.8550(14) 0.2799(13) 0.114(5) Uani 1 1 d .
H1A H 0.8168 0.8718 0.2292 0.171 Uiso 1 1 calc R
H1B H 0.7818 0.7822 0.2650 0.171 Uiso 1 1 calc R
H1C H 0.8492 0.9038 0.3488 0.171 Uiso 1 1 calc R
C2 C 0.6454(9) 0.8767(9) 0.1888(10) 0.070(3) Uani 1 1 d .
C3 C 0.6765(10) 0.8766(10) 0.1070(10) 0.080(3) Uani 1 1 d .
H3A H 0.7399 0.8730 0.1079 0.095 Uiso 1 1 calc R
C4 C 0.6128(11) 0.8820(10) 0.0237(11) 0.079(3) Uani 1 1 d .
H4A H 0.6356 0.8833 -0.0297 0.095 Uiso 1 1 calc R
C5 C 0.5207(10) 0.8853(10) 0.0179(9) 0.073(3) Uani 1 1 d .
H5A H 0.4768 0.8828 -0.0414 0.087 Uiso 1 1 calc R
C6 C 0.4906(9) 0.8927(9) 0.1032(9) 0.068(3) Uani 1 1 d .
C7 C 0.5527(9) 0.8892(8) 0.1934(9) 0.064(3) Uani 1 1 d .
C8 C 0.3834(9) 0.8863(8) 0.0897(9) 0.064(3) Uani 1 1 d .
H8A H 0.3370 0.8613 0.0213 0.077 Uiso 1 1 calc R
C9 C 0.2296(9) 0.8848(10) 0.1202(9) 0.071(3) Uani 1 1 d .
H9A H 0.1904 0.8086 0.0678 0.086 Uiso 1 1 calc R
C10 C 0.2016(10) 0.9509(11) 0.0670(10) 0.078(3) Uani 1 1 d .
H10A H 0.2426 1.0271 0.1159 0.094 Uiso 1 1 calc R
H10B H 0.2213 0.9378 0.0072 0.094 Uiso 1 1 calc R
C11 C 0.0867(11) 0.9235(13) 0.0315(12) 0.105(5) Uani 1 1 d .
H11A H 0.0467 0.8513 -0.0268 0.126 Uiso 1 1 calc R
H11B H 0.0745 0.9731 0.0064 0.126 Uiso 1 1 calc R
C12 C 0.0446(11) 0.9282(13) 0.1176(14) 0.109(5) Uani 1 1 d .
H12A H -0.0324 0.8998 0.0873 0.130 Uiso 1 1 calc R
H12B H 0.0738 1.0029 0.1694 0.130 Uiso 1 1 calc R
C13 C 0.0750(9) 0.8622(11) 0.1726(11) 0.085(4) Uani 1 1 d .
H13A H 0.0539 0.8735 0.2315 0.102 Uiso 1 1 calc R
H13B H 0.0372 0.7859 0.1237 0.102 Uiso 1 1 calc R
C14 C 0.1925(9) 0.8968(9) 0.2103(10) 0.069(3) Uani 1 1 d .
H14A H 0.2263 0.9745 0.2576 0.083 Uiso 1 1 calc R
C15 C 0.1834(8) 0.7686(9) 0.2746(9) 0.065(3) Uani 1 1 d .
H15A H 0.1099 0.7420 0.2422 0.078 Uiso 1 1 calc R
C16 C 0.2212(8) 0.7096(9) 0.3267(9) 0.061(3) Uani 1 1 d .
C17 C 0.1448(10) 0.6253(12) 0.3307(13) 0.101(5) Uani 1 1 d .
H17A H 0.0746 0.6158 0.3098 0.121 Uiso 1 1 calc R
C18 C 0.1682(11) 0.5566(13) 0.3637(14) 0.113(6) Uani 1 1 d .
H18A H 0.1157 0.5025 0.3668 0.136 Uiso 1 1 calc R
C19 C 0.2725(10) 0.5695(10) 0.3926(12) 0.091(4) Uani 1 1 d .
H19A H 0.2895 0.5229 0.4151 0.109 Uiso 1 1 calc R
C20 C 0.3499(9) 0.6482(9) 0.3890(10) 0.070(3) Uani 1 1 d .
C21 C 0.3284(8) 0.7238(8) 0.3590(9) 0.059(3) Uani 1 1 d .
C22 C 0.4774(10) 0.5828(9) 0.4315(10) 0.078(4) Uani 1 1 d .
H22A H 0.4587 0.5781 0.4883 0.116 Uiso 1 1 calc R
H22B H 0.5523 0.6032 0.4505 0.116 Uiso 1 1 calc R
H22C H 0.4373 0.5139 0.3702 0.116 Uiso 1 1 calc R
C23 C 0.3575(8) 0.8289(10) 0.6639(11) 0.082(4) Uani 1 1 d .
H23A H 0.3339 0.7596 0.6629 0.122 Uiso 1 1 calc R
H23B H 0.3041 0.8269 0.6088 0.122 Uiso 1 1 calc R
H23C H 0.3691 0.8827 0.7303 0.122 Uiso 1 1 calc R
C24 C 0.5194(8) 0.8051(8) 0.6730(9) 0.063(3) Uani 1 1 d .
C25 C 0.5046(10) 0.7456(9) 0.7270(10) 0.075(3) Uani 1 1 d .
H25A H 0.4476 0.7346 0.7477 0.090 Uiso 1 1 calc R
C26 C 0.5730(11) 0.7025(10) 0.7507(11) 0.084(4) Uani 1 1 d .
H26A H 0.5627 0.6624 0.7872 0.100 Uiso 1 1 calc R
C27 C 0.6577(11) 0.7197(9) 0.7192(10) 0.079(3) Uani 1 1 d .
H27A H 0.7043 0.6906 0.7348 0.094 Uiso 1 1 calc R
C28 C 0.6736(9) 0.7798(8) 0.6648(9) 0.064(3) Uani 1 1 d .
C29 C 0.6024(8) 0.8195(7) 0.6361(9) 0.055(2) Uani 1 1 d .
C30 C 0.7632(8) 0.7962(9) 0.6331(9) 0.066(3) Uani 1 1 d .
H30A H 0.7854 0.8507 0.6137 0.080 Uiso 1 1 calc R
C31 C 0.9097(9) 0.7637(10) 0.6071(11) 0.080(3) Uani 1 1 d .
H31A H 0.9208 0.8238 0.5896 0.096 Uiso 1 1 calc R
C32 C 1.0047(9) 0.7913(12) 0.6956(12) 0.096(5) Uani 1 1 d .
H32A H 0.9900 0.7349 0.7174 0.116 Uiso 1 1 calc R
H32B H 1.0215 0.8581 0.7544 0.116 Uiso 1 1 calc R
C33 C 1.0975(11) 0.8035(14) 0.6658(12) 0.116(6) Uani 1 1 d .
H33A H 1.1143 0.8626 0.6478 0.139 Uiso 1 1 calc R
H33B H 1.1589 0.8219 0.7256 0.139 Uiso 1 1 calc R
C34 C 1.0783(10) 0.7060(14) 0.5774(14) 0.117(6) Uani 1 1 d .
H34A H 1.0652 0.6471 0.5956 0.140 Uiso 1 1 calc R
H34B H 1.1403 0.7181 0.5598 0.140 Uiso 1 1 calc R
C35 C 0.9837(10) 0.6781(13) 0.4860(12) 0.108(5) Uani 1 1 d .
H35A H 0.9687 0.6122 0.4272 0.129 Uiso 1 1 calc R
H35B H 0.9990 0.7353 0.4653 0.129 Uiso 1 1 calc R
C36 C 0.8876(9) 0.6632(12) 0.5134(11) 0.089(4) Uani 1 1 d .
H36A H 0.8734 0.6043 0.5327 0.107 Uiso 1 1 calc R
C37 C 0.7387(10) 0.5422(10) 0.3294(12) 0.084(4) Uani 1 1 d .
H37A H 0.7610 0.4880 0.3168 0.101 Uiso 1 1 calc R
C38 C 0.6501(9) 0.5318(9) 0.2528(10) 0.065(3) Uani 1 1 d .
C39 C 0.6052(10) 0.4405(11) 0.1631(12) 0.079(4) Uani 1 1 d .
H39A H 0.6378 0.3947 0.1548 0.094 Uiso 1 1 calc R
C40 C 0.5102(11) 0.4106(9) 0.0802(10) 0.078(3) Uani 1 1 d .
H40A H 0.4783 0.3461 0.0186 0.093 Uiso 1 1 calc R
C41 C 0.4665(9) 0.4871(9) 0.0978(10) 0.067(3) Uani 1 1 d .
H41A H 0.4031 0.4710 0.0468 0.080 Uiso 1 1 calc R
C42 C 0.5144(9) 0.5802(8) 0.1851(10) 0.068(3) Uani 1 1 d .
C43 C 0.6068(9) 0.6038(9) 0.2667(9) 0.065(3) Uani 1 1 d .
C44 C 0.3807(9) 0.6369(9) 0.1349(10) 0.078(3) Uani 1 1 d .
H44A H 0.3865 0.6266 0.0692 0.118 Uiso 1 1 calc R
H44B H 0.3642 0.6966 0.1606 0.118 Uiso 1 1 calc R
H44C H 0.3250 0.5727 0.1252 0.118 Uiso 1 1 calc R
O17 O 0.183(3) 0.337(3) 0.074(3) 0.208(14) Uiso 0.50 1 d P
O18 O 0.843(3) 0.613(4) 0.143(4) 0.269(19) Uiso 0.50 1 d P
O19 O 0.886(2) 0.551(3) 0.105(3) 0.180(11) Uiso 0.50 1 d P
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
O2 Nd1 O9 69.0(2) . .
O2 Nd1 O9 133.7(2) . 2_676
O9 Nd1 O9 73.4(2) . 2_676
O2 Nd1 O3 68.2(2) . .
O9 Nd1 O3 73.4(2) . .
O9 Nd1 O3 76.1(2) 2_676 .
O2 Nd1 O6 149.2(2) . 2_676
O9 Nd1 O6 111.6(2) . 2_676
O9 Nd1 O6 70.6(2) 2_676 2_676
O3 Nd1 O6 142.5(2) . 2_676
O2 Nd1 N2 110.5(3) . .
O9 Nd1 N2 141.7(2) . .
O9 Nd1 N2 83.7(3) 2_676 .
O3 Nd1 N2 71.5(2) . .
O6 Nd1 N2 88.0(3) 2_676 .
O2 Nd1 N1 71.5(2) . .
O9 Nd1 N1 139.0(2) . .
O9 Nd1 N1 146.3(2) 2_676 .
O3 Nd1 N1 101.5(2) . .
O6 Nd1 N1 97.0(3) 2_676 .
N2 Nd1 N1 64.2(3) . .
O2 Nd1 O5 86.1(2) . 2_676
O9 Nd1 O5 85.9(2) . 2_676
O9 Nd1 O5 117.3(2) 2_676 2_676
O3 Nd1 O5 151.4(2) . 2_676
O6 Nd1 O5 63.6(2) 2_676 2_676
N2 Nd1 O5 132.2(2) . 2_676
N1 Nd1 O5 81.1(3) . 2_676
O2 Nd1 Nd1 101.98(16) . 2_676
O9 Nd1 Nd1 36.73(15) . 2_676
O9 Nd1 Nd1 36.65(15) 2_676 2_676
O3 Nd1 Nd1 70.85(16) . 2_676
O6 Nd1 Nd1 91.26(17) 2_676 2_676
N2 Nd1 Nd1 114.9(2) . 2_676
N1 Nd1 Nd1 171.65(18) . 2_676
O5 Nd1 Nd1 104.00(18) 2_676 2_676
O2 Nd1 Nd2 152.47(17) . 2_676
O9 Nd1 Nd2 84.34(15) . 2_676
O9 Nd1 Nd2 35.35(14) 2_676 2_676
O3 Nd1 Nd2 111.41(16) . 2_676
O6 Nd1 Nd2 37.48(17) 2_676 2_676
N2 Nd1 Nd2 94.4(2) . 2_676
N1 Nd1 Nd2 132.53(19) . 2_676
O5 Nd1 Nd2 85.35(18) 2_676 2_676
Nd1 Nd1 Nd2 55.217(16) 2_676 2_676
O7 Nd2 O3 127.5(2) . .
O7 Nd2 O2 123.4(3) . .
O3 Nd2 O2 67.3(2) . .
O7 Nd2 O9 158.4(3) . .
O3 Nd2 O9 72.9(2) . .
O2 Nd2 O9 67.5(2) . .
O7 Nd2 O11 80.1(3) . .
O3 Nd2 O11 149.7(3) . .
O2 Nd2 O11 110.5(3) . .
O9 Nd2 O11 78.5(3) . .
O7 Nd2 O6 102.5(3) . .
O3 Nd2 O6 87.2(2) . .
O2 Nd2 O6 134.1(2) . .
O9 Nd2 O6 68.7(2) . .
O11 Nd2 O6 73.2(3) . .
O7 Nd2 O8 63.0(2) . .
O3 Nd2 O8 76.0(2) . .
O2 Nd2 O8 72.9(2) . .
O9 Nd2 O8 136.6(2) . .
O11 Nd2 O8 133.5(3) . .
O6 Nd2 O8 138.9(2) . .
O7 Nd2 O1 74.7(3) . .
O3 Nd2 O1 124.6(2) . .
O2 Nd2 O1 59.9(2) . .
O9 Nd2 O1 100.1(2) . .
O11 Nd2 O1 69.7(3) . .
O6 Nd2 O1 142.8(2) . .
O8 Nd2 O1 73.9(2) . .
O7 Nd2 O4 74.5(2) . .
O3 Nd2 O4 61.02(19) . .
O2 Nd2 O4 121.5(2) . .
O9 Nd2 O4 117.5(2) . .
O11 Nd2 O4 127.9(2) . .
O6 Nd2 O4 69.2(2) . .
O8 Nd2 O4 69.8(2) . .
O1 Nd2 O4 140.2(2) . .
O7 Nd2 Nd1 138.3(2) . 2_676
O3 Nd2 Nd1 68.83(16) . 2_676
O2 Nd2 Nd1 98.13(15) . 2_676
O9 Nd2 Nd1 34.91(15) . 2_676
O11 Nd2 Nd1 82.1(2) . 2_676
O6 Nd2 Nd1 35.96(14) . 2_676
O8 Nd2 Nd1 144.35(16) . 2_676
O1 Nd2 Nd1 132.11(18) . 2_676
O4 Nd2 Nd1 87.67(17) . 2_676
C8 N1 C9 115.3(9) . .
C8 N1 Nd1 129.6(7) . .
C9 N1 Nd1 114.5(6) . .
C15 N2 C14 122.5(9) . .
C15 N2 Nd1 132.9(7) . .
C14 N2 Nd1 104.4(6) . .
C30 N3 C31 118.4(10) . .
C37 N4 C36 128.6(10) . .
C37 N4 H4B 115.7 . .
C36 N4 H4B 115.7 . .
O13 N5 O12 121.6(13) . .
O13 N5 O11 119.7(12) . .
O12 N5 O11 118.6(10) . .
O15 N6 O16 122(3) . .
O15 N6 O14 123(2) . .
O16 N6 O14 115(2) . .
C2 O1 C1 115.9(10) . .
C2 O1 Nd2 118.3(6) . .
C1 O1 Nd2 124.7(8) . .
C7 O2 Nd1 135.2(6) . .
C7 O2 Nd2 126.6(6) . .
Nd1 O2 Nd2 98.0(2) . .
C21 O3 Nd2 127.4(6) . .
C21 O3 Nd1 135.0(6) . .
Nd2 O3 Nd1 96.8(2) . .
C20 O4 C22 115.9(8) . .
C20 O4 Nd2 118.5(5) . .
C22 O4 Nd2 125.6(6) . .
C24 O5 C23 118.5(8) . .
C24 O5 Nd1 110.3(5) . 2_676
C23 O5 Nd1 127.6(6) . 2_676
C29 O6 Nd1 114.4(6) . 2_676
C29 O6 Nd2 132.2(6) . .
Nd1 O6 Nd2 106.6(2) 2_676 .
C43 O7 Nd2 126.5(6) . .
C42 O8 C44 117.4(9) . .
C42 O8 Nd2 117.0(6) . .
C44 O8 Nd2 125.3(6) . .
Nd1 O9 Nd1 106.6(2) . 2_676
Nd1 O9 Nd2 97.0(2) . .
Nd1 O9 Nd2 109.7(2) 2_676 .
Nd1 O9 H9B 114.0 . .
Nd1 O9 H9B 114.0 2_676 .
Nd2 O9 H9B 114.0 . .
N5 O11 Nd2 130.8(7) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O1 127.5(11) . .
C3 C2 C7 121.6(12) . .
O1 C2 C7 111.0(10) . .
C2 C3 C4 120.0(12) . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 122.3(12) . .
C5 C4 H4A 118.9 . .
C3 C4 H4A 118.9 . .
C4 C5 C6 118.8(12) . .
C4 C5 H5A 120.6 . .
C6 C5 H5A 120.6 . .
C5 C6 C7 122.4(11) . .
C5 C6 C8 117.0(11) . .
C7 C6 C8 119.9(10) . .
O2 C7 C2 120.2(10) . .
O2 C7 C6 125.1(10) . .
C2 C7 C6 114.6(11) . .
N1 C8 C6 128.2(10) . .
N1 C8 H8A 115.9 . .
C6 C8 H8A 115.9 . .
N1 C9 C14 108.7(8) . .
N1 C9 C10 114.8(10) . .
C14 C9 C10 110.9(10) . .
N1 C9 H9A 107.4 . .
C14 C9 H9A 107.4 . .
C10 C9 H9A 107.4 . .
C11 C10 C9 112.1(11) . .
C11 C10 H10A 109.2 . .
C9 C10 H10A 109.2 . .
C11 C10 H10B 109.2 . .
C9 C10 H10B 109.2 . .
H10A C10 H10B 107.9 . .
C10 C11 C12 113.2(11) . .
C10 C11 H11A 108.9 . .
C12 C11 H11A 108.9 . .
C10 C11 H11B 108.9 . .
C12 C11 H11B 108.9 . .
H11A C11 H11B 107.8 . .
C11 C12 C13 112.0(11) . .
C11 C12 H12A 109.2 . .
C13 C12 H12A 109.2 . .
C11 C12 H12B 109.2 . .
C13 C12 H12B 109.2 . .
H12A C12 H12B 107.9 . .
C14 C13 C12 110.2(10) . .
C14 C13 H13A 109.6 . .
C12 C13 H13A 109.6 . .
C14 C13 H13B 109.6 . .
C12 C13 H13B 109.6 . .
H13A C13 H13B 108.1 . .
N2 C14 C13 119.0(9) . .
N2 C14 C9 108.1(9) . .
C13 C14 C9 111.1(10) . .
N2 C14 H14A 105.9 . .
C13 C14 H14A 105.9 . .
C9 C14 H14A 105.9 . .
N2 C15 C16 127.1(9) . .
N2 C15 H15A 116.4 . .
C16 C15 H15A 116.4 . .
C17 C16 C21 118.1(10) . .
C17 C16 C15 118.0(9) . .
C21 C16 C15 123.3(9) . .
C18 C17 C16 123.1(12) . .
C18 C17 H17A 118.4 . .
C16 C17 H17A 118.4 . .
C17 C18 C19 118.4(12) . .
C17 C18 H18A 120.8 . .
C19 C18 H18A 120.8 . .
C20 C19 C18 121.6(11) . .
C20 C19 H19A 119.2 . .
C18 C19 H19A 119.2 . .
C19 C20 O4 125.6(10) . .
C19 C20 C21 121.1(10) . .
O4 C20 C21 113.3(9) . .
O3 C21 C16 122.7(9) . .
O3 C21 C20 119.7(9) . .
C16 C21 C20 117.6(9) . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 O5 124.8(10) . .
C25 C24 C29 121.2(9) . .
O5 C24 C29 114.0(9) . .
C26 C25 C24 120.8(11) . .
C26 C25 H25A 119.6 . .
C24 C25 H25A 119.6 . .
C25 C26 C27 119.0(11) . .
C25 C26 H26A 120.5 . .
C27 C26 H26A 120.5 . .
C26 C27 C28 120.8(11) . .
C26 C27 H27A 119.6 . .
C28 C27 H27A 119.6 . .
C29 C28 C27 120.8(10) . .
C29 C28 C30 119.8(9) . .
C27 C28 C30 119.3(10) . .
O6 C29 C28 123.3(9) . .
O6 C29 C24 119.1(8) . .
C28 C29 C24 117.3(9) . .
N3 C30 C28 121.3(10) . .
N3 C30 H30A 119.3 . .
C28 C30 H30A 119.3 . .
C32 C31 N3 111.1(11) . .
C32 C31 C36 109.5(10) . .
N3 C31 C36 105.7(10) . .
C32 C31 H31A 110.1 . .
N3 C31 H31A 110.1 . .
C36 C31 H31A 110.1 . .
C31 C32 C33 110.8(13) . .
C31 C32 H32A 109.5 . .
C33 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
C33 C32 H32B 109.5 . .
H32A C32 H32B 108.1 . .
C34 C33 C32 112.8(14) . .
C34 C33 H33A 109.0 . .
C32 C33 H33A 109.0 . .
C34 C33 H33B 109.0 . .
C32 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
C33 C34 C35 108.7(12) . .
C33 C34 H34A 110.0 . .
C35 C34 H34A 110.0 . .
C33 C34 H34B 110.0 . .
C35 C34 H34B 110.0 . .
H34A C34 H34B 108.3 . .
C34 C35 C36 110.5(13) . .
C34 C35 H35A 109.5 . .
C36 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
C36 C35 H35B 109.5 . .
H35A C35 H35B 108.1 . .
C35 C36 C31 110.8(12) . .
C35 C36 N4 111.1(11) . .
C31 C36 N4 111.7(9) . .
C35 C36 H36A 107.7 . .
C31 C36 H36A 107.7 . .
N4 C36 H36A 107.7 . .
N4 C37 C38 117.9(11) . .
N4 C37 H37A 121.1 . .
C38 C37 H37A 121.1 . .
C39 C38 C43 120.5(11) . .
C39 C38 C37 114.1(11) . .
C43 C38 C37 125.3(11) . .
C38 C39 C40 122.8(11) . .
C38 C39 H39A 118.6 . .
C40 C39 H39A 118.6 . .
C39 C40 C41 115.2(11) . .
C39 C40 H40A 122.4 . .
C41 C40 H40A 122.4 . .
C42 C41 C40 121.7(11) . .
C42 C41 H41A 119.1 . .
C40 C41 H41A 119.1 . .
C41 C42 O8 125.8(10) . .
C41 C42 C43 120.5(10) . .
O8 C42 C43 113.7(10) . .
O7 C43 C38 121.0(10) . .
O7 C43 C42 119.8(9) . .
C38 C43 C42 119.2(11) . .
O8 C44 H44A 109.5 . .
O8 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O8 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.382(6) .
Nd1 O9 2.414(7) .
Nd1 O9 2.419(6) 2_676
Nd1 O3 2.434(6) .
Nd1 O6 2.437(7) 2_676
Nd1 N2 2.477(8) .
Nd1 N1 2.553(9) .
Nd1 O5 2.569(7) 2_676
Nd1 Nd1 3.8757(11) 2_676
Nd1 Nd2 3.9781(8) 2_676
Nd2 O7 2.361(7) .
Nd2 O3 2.433(6) .
Nd2 O2 2.441(6) .
Nd2 O9 2.445(6) .
Nd2 O11 2.489(9) .
Nd2 O6 2.526(7) .
Nd2 O8 2.653(8) .
Nd2 O1 2.706(7) .
Nd2 O4 2.712(7) .
Nd2 Nd1 3.9782(8) 2_676
N1 C8 1.288(13) .
N1 C9 1.504(13) .
N2 C15 1.231(12) .
N2 C14 1.471(13) .
N3 C30 1.302(13) .
N3 C31 1.488(14) .
N4 C37 1.302(15) .
N4 C36 1.539(15) .
N4 H4B 0.8600 .
N5 O13 1.195(12) .
N5 O12 1.244(12) .
N5 O11 1.273(13) .
N6 O15 1.103(19) .
N6 O16 1.13(2) .
N6 O14 1.14(2) .
O1 C2 1.395(13) .
O1 C1 1.462(13) .
O2 C7 1.297(13) .
O3 C21 1.320(11) .
O4 C20 1.371(12) .
O4 C22 1.441(11) .
O5 C24 1.405(11) .
O5 C23 1.444(11) .
O5 Nd1 2.569(7) 2_676
O6 C29 1.338(11) .
O6 Nd1 2.437(7) 2_676
O7 C43 1.332(13) .
O8 C42 1.383(12) .
O8 C44 1.417(12) .
O9 Nd1 2.419(6) 2_676
O9 H9B 0.9800 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.388(15) .
C2 C7 1.420(14) .
C3 C4 1.390(16) .
C3 H3A 0.9300 .
C4 C5 1.327(16) .
C4 H4A 0.9300 .
C5 C6 1.412(15) .
C5 H5A 0.9300 .
C6 C7 1.444(15) .
C6 C8 1.476(15) .
C8 H8A 0.9300 .
C9 C14 1.530(16) .
C9 C10 1.534(14) .
C9 H9A 0.9800 .
C10 C11 1.477(16) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.527(18) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.563(16) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.493(14) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9800 .
C15 C16 1.485(14) .
C15 H15A 0.9300 .
C16 C17 1.400(15) .
C16 C21 1.423(14) .
C17 C18 1.361(17) .
C17 H17A 0.9300 .
C18 C19 1.388(17) .
C18 H18A 0.9300 .
C19 C20 1.353(15) .
C19 H19A 0.9300 .
C20 C21 1.424(14) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.376(14) .
C24 C29 1.415(14) .
C25 C26 1.373(15) .
C25 H25A 0.9300 .
C26 C27 1.389(17) .
C26 H26A 0.9300 .
C27 C28 1.390(15) .
C27 H27A 0.9300 .
C28 C29 1.386(13) .
C28 C30 1.455(15) .
C30 H30A 0.9300 .
C31 C32 1.470(17) .
C31 C36 1.512(18) .
C31 H31A 0.9800 .
C32 C33 1.484(18) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.46(2) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 C35 1.490(19) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C36 1.506(16) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36A 0.9800 .
C37 C38 1.412(16) .
C37 H37A 0.9300 .
C38 C39 1.337(17) .
C38 C43 1.375(14) .
C39 C40 1.414(17) .
C39 H39A 0.9300 .
C40 C41 1.436(15) .
C40 H40A 0.9300 .
C41 C42 1.329(15) .
C41 H41A 0.9300 .
C42 C43 1.410(15) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
O18 O19 1.32(4) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Nd1 N1 C8 -16.8(8) . .
O9 Nd1 N1 C8 -1.0(11) . .
O9 Nd1 N1 C8 -161.0(7) 2_676 .
O3 Nd1 N1 C8 -78.9(9) . .
O6 Nd1 N1 C8 133.9(9) 2_676 .
N2 Nd1 N1 C8 -141.7(9) . .
O5 Nd1 N1 C8 72.1(9) 2_676 .
Nd1 Nd1 N1 C8 -55.8(18) 2_676 .
Nd2 Nd1 N1 C8 147.3(8) 2_676 .
O2 Nd1 N1 C9 153.6(7) . .
O9 Nd1 N1 C9 169.3(6) . .
O9 Nd1 N1 C9 9.4(9) 2_676 .
O3 Nd1 N1 C9 91.5(7) . .
O6 Nd1 N1 C9 -55.8(7) 2_676 .
N2 Nd1 N1 C9 28.6(6) . .
O5 Nd1 N1 C9 -117.5(7) 2_676 .
Nd1 Nd1 N1 C9 114.6(13) 2_676 .
Nd2 Nd1 N1 C9 -42.3(8) 2_676 .
O2 Nd1 N2 C15 79.4(11) . .
O9 Nd1 N2 C15 -2.3(14) . .
O9 Nd1 N2 C15 -55.1(11) 2_676 .
O3 Nd1 N2 C15 22.3(11) . .
O6 Nd1 N2 C15 -125.8(11) 2_676 .
N1 Nd1 N2 C15 135.5(12) . .
O5 Nd1 N2 C15 -176.6(10) 2_676 .
Nd1 Nd1 N2 C15 -35.3(12) 2_676 .
Nd2 Nd1 N2 C15 -88.8(11) 2_676 .
O2 Nd1 N2 C14 -105.8(7) . .
O9 Nd1 N2 C14 172.5(6) . .
O9 Nd1 N2 C14 119.7(7) 2_676 .
O3 Nd1 N2 C14 -162.9(7) . .
O6 Nd1 N2 C14 49.0(7) 2_676 .
N1 Nd1 N2 C14 -49.7(7) . .
O5 Nd1 N2 C14 -1.8(9) 2_676 .
Nd1 Nd1 N2 C14 139.5(6) 2_676 .
Nd2 Nd1 N2 C14 86.0(7) 2_676 .
O7 Nd2 O1 C2 129.5(8) . .
O3 Nd2 O1 C2 4.1(8) . .
O2 Nd2 O1 C2 -15.4(7) . .
O9 Nd2 O1 C2 -71.9(7) . .
O11 Nd2 O1 C2 -145.6(8) . .
O6 Nd2 O1 C2 -139.8(7) . .
O8 Nd2 O1 C2 63.8(7) . .
O4 Nd2 O1 C2 88.9(8) . .
Nd1 Nd2 O1 C2 -87.7(7) 2_676 .
O7 Nd2 O1 C1 -38.3(10) . .
O3 Nd2 O1 C1 -163.7(9) . .
O2 Nd2 O1 C1 176.8(11) . .
O9 Nd2 O1 C1 120.2(10) . .
O11 Nd2 O1 C1 46.6(10) . .
O6 Nd2 O1 C1 52.4(11) . .
O8 Nd2 O1 C1 -104.0(10) . .
O4 Nd2 O1 C1 -78.9(10) . .
Nd1 Nd2 O1 C1 104.5(10) 2_676 .
O9 Nd1 O2 C7 -135.0(10) . .
O9 Nd1 O2 C7 -172.6(9) 2_676 .
O3 Nd1 O2 C7 145.1(10) . .
O6 Nd1 O2 C7 -37.8(12) 2_676 .
N2 Nd1 O2 C7 86.1(10) . .
N1 Nd1 O2 C7 34.0(10) . .
O5 Nd1 O2 C7 -47.9(10) 2_676 .
Nd1 Nd1 O2 C7 -151.4(9) 2_676 .
Nd2 Nd1 O2 C7 -120.0(9) 2_676 .
O9 Nd1 O2 Nd2 39.7(2) . .
O9 Nd1 O2 Nd2 2.0(4) 2_676 .
O3 Nd1 O2 Nd2 -40.2(2) . .
O6 Nd1 O2 Nd2 136.9(4) 2_676 .
N2 Nd1 O2 Nd2 -99.3(3) . .
N1 Nd1 O2 Nd2 -151.4(3) . .
O5 Nd1 O2 Nd2 126.8(3) 2_676 .
Nd1 Nd1 O2 Nd2 23.3(2) 2_676 .
Nd2 Nd1 O2 Nd2 54.6(4) 2_676 .
O7 Nd2 O2 C7 -23.1(9) . .
O3 Nd2 O2 C7 -144.1(9) . .
O9 Nd2 O2 C7 135.8(9) . .
O11 Nd2 O2 C7 68.4(9) . .
O6 Nd2 O2 C7 154.5(8) . .
O8 Nd2 O2 C7 -62.5(8) . .
O1 Nd2 O2 C7 18.5(8) . .
O4 Nd2 O2 C7 -114.8(8) . .
Nd1 Nd2 O2 C7 152.9(8) 2_676 .
O7 Nd2 O2 Nd1 161.6(2) . .
O3 Nd2 O2 Nd1 40.6(2) . .
O9 Nd2 O2 Nd1 -39.5(2) . .
O11 Nd2 O2 Nd1 -106.9(3) . .
O6 Nd2 O2 Nd1 -20.8(4) . .
O8 Nd2 O2 Nd1 122.2(3) . .
O1 Nd2 O2 Nd1 -156.8(4) . .
O4 Nd2 O2 Nd1 69.9(3) . .
Nd1 Nd2 O2 Nd1 -22.4(2) 2_676 .
O7 Nd2 O3 C21 33.4(9) . .
O2 Nd2 O3 C21 149.0(8) . .
O9 Nd2 O3 C21 -138.8(8) . .
O11 Nd2 O3 C21 -119.0(8) . .
O6 Nd2 O3 C21 -70.2(8) . .
O8 Nd2 O3 C21 71.9(8) . .
O1 Nd2 O3 C21 130.7(8) . .
O4 Nd2 O3 C21 -2.5(8) . .
Nd1 Nd2 O3 C21 -102.0(8) 2_676 .
O7 Nd2 O3 Nd1 -155.0(3) . .
O2 Nd2 O3 Nd1 -39.4(2) . .
O9 Nd2 O3 Nd1 32.9(2) . .
O11 Nd2 O3 Nd1 52.6(6) . .
O6 Nd2 O3 Nd1 101.4(2) . .
O8 Nd2 O3 Nd1 -116.4(3) . .
O1 Nd2 O3 Nd1 -57.7(3) . .
O4 Nd2 O3 Nd1 169.1(3) . .
Nd1 Nd2 O3 Nd1 69.65(17) 2_676 .
O2 Nd1 O3 C21 -149.2(10) . .
O9 Nd1 O3 C21 137.3(9) . .
O9 Nd1 O3 C21 60.9(9) 2_676 .
O6 Nd1 O3 C21 33.3(11) 2_676 .
N2 Nd1 O3 C21 -27.1(9) . .
N1 Nd1 O3 C21 -84.7(9) . .
O5 Nd1 O3 C21 -177.1(8) 2_676 .
Nd1 Nd1 O3 C21 98.8(9) 2_676 .
Nd2 Nd1 O3 C21 60.5(9) 2_676 .
O2 Nd1 O3 Nd2 40.2(2) . .
O9 Nd1 O3 Nd2 -33.2(2) . .
O9 Nd1 O3 Nd2 -109.7(3) 2_676 .
O6 Nd1 O3 Nd2 -137.3(3) 2_676 .
N2 Nd1 O3 Nd2 162.4(3) . .
N1 Nd1 O3 Nd2 104.7(3) . .
O5 Nd1 O3 Nd2 12.3(6) 2_676 .
Nd1 Nd1 O3 Nd2 -71.81(17) 2_676 .
Nd2 Nd1 O3 Nd2 -110.10(16) 2_676 .
O7 Nd2 O4 C20 -151.1(8) . .
O3 Nd2 O4 C20 0.0(8) . .
O2 Nd2 O4 C20 -31.1(9) . .
O9 Nd2 O4 C20 48.2(8) . .
O11 Nd2 O4 C20 145.1(8) . .
O6 Nd2 O4 C20 98.7(8) . .
O8 Nd2 O4 C20 -84.8(8) . .
O1 Nd2 O4 C20 -110.4(8) . .
Nd1 Nd2 O4 C20 67.0(8) 2_676 .
O7 Nd2 O4 C22 25.3(8) . .
O3 Nd2 O4 C22 176.4(9) . .
O2 Nd2 O4 C22 145.3(8) . .
O9 Nd2 O4 C22 -135.4(8) . .
O11 Nd2 O4 C22 -38.5(9) . .
O6 Nd2 O4 C22 -84.9(8) . .
O8 Nd2 O4 C22 91.6(8) . .
O1 Nd2 O4 C22 66.0(9) . .
Nd1 Nd2 O4 C22 -116.6(8) 2_676 .
O7 Nd2 O6 C29 -36.2(8) . .
O3 Nd2 O6 C29 91.7(8) . .
O2 Nd2 O6 C29 145.9(7) . .
O9 Nd2 O6 C29 164.4(8) . .
O11 Nd2 O6 C29 -111.6(8) . .
O8 Nd2 O6 C29 26.8(9) . .
O1 Nd2 O6 C29 -117.3(8) . .
O4 Nd2 O6 C29 31.7(8) . .
Nd1 Nd2 O6 C29 148.5(9) 2_676 .
O7 Nd2 O6 Nd1 175.3(2) . 2_676
O3 Nd2 O6 Nd1 -56.8(3) . 2_676
O2 Nd2 O6 Nd1 -2.6(4) . 2_676
O9 Nd2 O6 Nd1 15.9(2) . 2_676
O11 Nd2 O6 Nd1 99.9(3) . 2_676
O8 Nd2 O6 Nd1 -121.7(3) . 2_676
O1 Nd2 O6 Nd1 94.2(4) . 2_676
O4 Nd2 O6 Nd1 -116.8(3) . 2_676
O3 Nd2 O7 C43 42.1(10) . .
O2 Nd2 O7 C43 -43.5(9) . .
O9 Nd2 O7 C43 -158.6(7) . .
O11 Nd2 O7 C43 -151.6(9) . .
O6 Nd2 O7 C43 138.2(8) . .
O8 Nd2 O7 C43 -0.6(8) . .
O1 Nd2 O7 C43 -80.0(9) . .
O4 Nd2 O7 C43 74.3(9) . .
Nd1 Nd2 O7 C43 142.4(8) 2_676 .
O7 Nd2 O8 C42 0.4(7) . .
O3 Nd2 O8 C42 -145.9(8) . .
O2 Nd2 O8 C42 143.9(8) . .
O9 Nd2 O8 C42 168.9(6) . .
O11 Nd2 O8 C42 41.7(9) . .
O6 Nd2 O8 C42 -77.1(8) . .
O1 Nd2 O8 C42 81.2(7) . .
O4 Nd2 O8 C42 -82.0(7) . .
Nd1 Nd2 O8 C42 -136.1(6) 2_676 .
O7 Nd2 O8 C44 173.7(9) . .
O3 Nd2 O8 C44 27.4(8) . .
O2 Nd2 O8 C44 -42.8(8) . .
O9 Nd2 O8 C44 -17.8(10) . .
O11 Nd2 O8 C44 -145.0(8) . .
O6 Nd2 O8 C44 96.2(9) . .
O1 Nd2 O8 C44 -105.5(9) . .
O4 Nd2 O8 C44 91.3(9) . .
Nd1 Nd2 O8 C44 37.1(10) 2_676 .
O2 Nd1 O9 Nd1 -152.6(3) . 2_676
O9 Nd1 O9 Nd1 0.0 2_676 2_676
O3 Nd1 O9 Nd1 -80.0(2) . 2_676
O6 Nd1 O9 Nd1 60.6(3) 2_676 2_676
N2 Nd1 O9 Nd1 -55.7(5) . 2_676
N1 Nd1 O9 Nd1 -168.6(3) . 2_676
O5 Nd1 O9 Nd1 120.0(3) 2_676 2_676
Nd2 Nd1 O9 Nd1 34.33(18) 2_676 2_676
O2 Nd1 O9 Nd2 -39.5(2) . .
O9 Nd1 O9 Nd2 113.1(3) 2_676 .
O3 Nd1 O9 Nd2 33.1(2) . .
O6 Nd1 O9 Nd2 173.66(19) 2_676 .
N2 Nd1 O9 Nd2 57.4(5) . .
N1 Nd1 O9 Nd2 -55.5(4) . .
O5 Nd1 O9 Nd2 -126.9(2) 2_676 .
Nd1 Nd1 O9 Nd2 113.1(3) 2_676 .
Nd2 Nd1 O9 Nd2 147.41(17) 2_676 .
O7 Nd2 O9 Nd1 163.9(6) . .
O3 Nd2 O9 Nd1 -33.2(2) . .
O2 Nd2 O9 Nd1 38.8(2) . .
O11 Nd2 O9 Nd1 156.8(3) . .
O6 Nd2 O9 Nd1 -126.9(3) . .
O8 Nd2 O9 Nd1 12.9(4) . .
O1 Nd2 O9 Nd1 90.1(2) . .
O4 Nd2 O9 Nd1 -76.2(3) . .
Nd1 Nd2 O9 Nd1 -110.5(3) 2_676 .
O7 Nd2 O9 Nd1 -85.6(7) . 2_676
O3 Nd2 O9 Nd1 77.3(3) . 2_676
O2 Nd2 O9 Nd1 149.3(3) . 2_676
O11 Nd2 O9 Nd1 -92.6(3) . 2_676
O6 Nd2 O9 Nd1 -16.4(2) . 2_676
O8 Nd2 O9 Nd1 123.5(3) . 2_676
O1 Nd2 O9 Nd1 -159.4(3) . 2_676
O4 Nd2 O9 Nd1 34.3(3) . 2_676
O13 N5 O11 Nd2 -172.2(9) . .
O12 N5 O11 Nd2 3.7(17) . .
O7 Nd2 O11 N5 144.2(10) . .
O3 Nd2 O11 N5 -57.7(12) . .
O2 Nd2 O11 N5 22.1(11) . .
O9 Nd2 O11 N5 -38.4(10) . .
O6 Nd2 O11 N5 -109.4(10) . .
O8 Nd2 O11 N5 107.6(10) . .
O1 Nd2 O11 N5 66.9(10) . .
O4 Nd2 O11 N5 -154.4(9) . .
Nd1 Nd2 O11 N5 -73.7(10) 2_676 .
C1 O1 C2 C3 1.2(17) . .
Nd2 O1 C2 C3 -167.7(10) . .
C1 O1 C2 C7 -178.5(11) . .
Nd2 O1 C2 C7 12.6(11) . .
O1 C2 C3 C4 176.1(11) . .
C7 C2 C3 C4 -4.1(18) . .
C2 C3 C4 C5 -1.3(19) . .
C3 C4 C5 C6 5.4(19) . .
C4 C5 C6 C7 -4.4(18) . .
C4 C5 C6 C8 -174.7(11) . .
Nd1 O2 C7 C2 153.1(8) . .
Nd2 O2 C7 C2 -20.2(14) . .
Nd1 O2 C7 C6 -28.9(16) . .
Nd2 O2 C7 C6 157.7(8) . .
C3 C2 C7 O2 -177.0(11) . .
O1 C2 C7 O2 2.7(14) . .
C3 C2 C7 C6 4.8(16) . .
O1 C2 C7 C6 -175.4(9) . .
C5 C6 C7 O2 -178.7(11) . .
C8 C6 C7 O2 -8.7(17) . .
C5 C6 C7 C2 -0.6(16) . .
C8 C6 C7 C2 169.4(10) . .
C9 N1 C8 C6 -174.1(10) . .
Nd1 N1 C8 C6 -3.8(16) . .
C5 C6 C8 N1 -165.6(11) . .
C7 C6 C8 N1 23.9(17) . .
C8 N1 C9 C14 168.5(9) . .
Nd1 N1 C9 C14 -3.2(10) . .
C8 N1 C9 C10 -66.6(13) . .
Nd1 N1 C9 C10 121.6(9) . .
N1 C9 C10 C11 -178.5(11) . .
C14 C9 C10 C11 -54.8(15) . .
C9 C10 C11 C12 51.8(16) . .
C10 C11 C12 C13 -51.0(17) . .
C11 C12 C13 C14 53.1(17) . .
C15 N2 C14 C13 12.6(18) . .
Nd1 N2 C14 C13 -162.9(10) . .
C15 N2 C14 C9 -115.3(12) . .
Nd1 N2 C14 C9 69.3(9) . .
C12 C13 C14 N2 176.7(11) . .
C12 C13 C14 C9 -56.8(14) . .
N1 C9 C14 N2 -42.6(12) . .
C10 C9 C14 N2 -169.7(9) . .
N1 C9 C14 C13 -174.8(9) . .
C10 C9 C14 C13 58.0(13) . .
C14 N2 C15 C16 176.2(11) . .
Nd1 N2 C15 C16 -9.8(19) . .
N2 C15 C16 C17 174.8(14) . .
N2 C15 C16 C21 -14(2) . .
C21 C16 C17 C18 0(2) . .
C15 C16 C17 C18 171.1(16) . .
C16 C17 C18 C19 -1(3) . .
C17 C18 C19 C20 0(3) . .
C18 C19 C20 O4 -175.6(14) . .
C18 C19 C20 C21 2(2) . .
C22 O4 C20 C19 3.4(19) . .
Nd2 O4 C20 C19 -179.9(12) . .
C22 O4 C20 C21 -174.8(10) . .
Nd2 O4 C20 C21 2.0(13) . .
Nd2 O3 C21 C16 -173.6(8) . .
Nd1 O3 C21 C16 18.2(16) . .
Nd2 O3 C21 C20 4.8(15) . .
Nd1 O3 C21 C20 -163.4(8) . .
C17 C16 C21 O3 -178.8(12) . .
C15 C16 C21 O3 10.4(18) . .
C17 C16 C21 C20 2.7(18) . .
C15 C16 C21 C20 -168.0(11) . .
C19 C20 C21 O3 177.6(12) . .
O4 C20 C21 O3 -4.1(16) . .
C19 C20 C21 C16 -3.9(19) . .
O4 C20 C21 C16 174.4(10) . .
C23 O5 C24 C25 -11.1(16) . .
Nd1 O5 C24 C25 148.9(10) 2_676 .
C23 O5 C24 C29 168.2(10) . .
Nd1 O5 C24 C29 -31.7(11) 2_676 .
O5 C24 C25 C26 -177.8(11) . .
C29 C24 C25 C26 2.9(19) . .
C24 C25 C26 C27 0(2) . .
C25 C26 C27 C28 0(2) . .
C26 C27 C28 C29 -3.2(19) . .
C26 C27 C28 C30 180.0(12) . .
Nd1 O6 C29 C28 -140.2(9) 2_676 .
Nd2 O6 C29 C28 73.2(13) . .
Nd1 O6 C29 C24 33.5(12) 2_676 .
Nd2 O6 C29 C24 -113.2(9) . .
C27 C28 C29 O6 179.6(11) . .
C30 C28 C29 O6 -3.6(16) . .
C27 C28 C29 C24 5.8(16) . .
C30 C28 C29 C24 -177.4(10) . .
C25 C24 C29 O6 -179.8(11) . .
O5 C24 C29 O6 0.8(14) . .
C25 C24 C29 C28 -5.7(16) . .
O5 C24 C29 C28 174.9(9) . .
C31 N3 C30 C28 -174.7(11) . .
C29 C28 C30 N3 -160.0(11) . .
C27 C28 C30 N3 16.8(18) . .
C30 N3 C31 C32 118.0(13) . .
C30 N3 C31 C36 -123.3(11) . .
N3 C31 C32 C33 172.1(12) . .
C36 C31 C32 C33 55.7(17) . .
C31 C32 C33 C34 -59.0(19) . .
C32 C33 C34 C35 59(2) . .
C33 C34 C35 C36 -57.5(19) . .
C34 C35 C36 C31 57.4(17) . .
C34 C35 C36 N4 -177.8(12) . .
C32 C31 C36 C35 -56.0(15) . .
N3 C31 C36 C35 -175.8(11) . .
C32 C31 C36 N4 179.6(11) . .
N3 C31 C36 N4 59.8(13) . .
C37 N4 C36 C35 64.4(17) . .
C37 N4 C36 C31 -171.3(13) . .
C36 N4 C37 C38 -178.4(11) . .
N4 C37 C38 C39 178.6(12) . .
N4 C37 C38 C43 -5(2) . .
C43 C38 C39 C40 -2.5(19) . .
C37 C38 C39 C40 174.4(11) . .
C38 C39 C40 C41 1.7(18) . .
C39 C40 C41 C42 1.7(17) . .
C40 C41 C42 O8 179.5(10) . .
C40 C41 C42 C43 -4.2(18) . .
C44 O8 C42 C41 2.5(18) . .
Nd2 O8 C42 C41 176.3(10) . .
C44 O8 C42 C43 -174.1(10) . .
Nd2 O8 C42 C43 -0.3(12) . .
Nd2 O7 C43 C38 -179.6(8) . .
Nd2 O7 C43 C42 0.8(15) . .
C39 C38 C43 O7 -179.6(11) . .
C37 C38 C43 O7 3.8(19) . .
C39 C38 C43 C42 0.0(18) . .
C37 C38 C43 C42 -176.5(12) . .
C41 C42 C43 O7 -177.0(11) . .
O8 C42 C43 O7 -0.2(15) . .
C41 C42 C43 C38 3.3(17) . .
O8 C42 C43 C38 -179.9(10) . .
