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#$Date: 2016-03-24 01:36:23 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179538 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/07/4500792.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_4500792
loop_
_publ_author_name
'Liu, Lei-Lei'
'Ren, Zhi-Gang'
'Zhu, Lian-Wen'
'Wang, Hui-Fang'
'Yan, Wen-Yan'
'Lang, Jian-Ping'
_publ_section_title
;
 Temperature-Driven Assembly of Ln(III) (Ln = Nd, Eu, Yb) Coordination
 Polymers of a Flexible Azo Calix[4]arene Polycarboxylate Ligand
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3479
_journal_paper_doi               10.1021/cg200308k
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety
'C56 H36.52 N8 Nd O13, C2 H3 N, 2(C1.50 H3.50 N0.50 O0.50), H0.5'
_chemical_formula_sum            'C61 H50 N10 Nd O16'
_chemical_formula_weight         1323.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2863(16)
_cell_length_b                   11.2863(16)
_cell_length_c                   50.133(10)
_cell_measurement_reflns_used    7728
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4045
_cell_measurement_theta_min      3.0261
_cell_volume                     6386.0(18)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            8228
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.886
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_correction_T_min  0.8082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Corp.'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       0.0025(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2724
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0822
_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)+(0.0600P)²+39.6935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1651
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                2185
_reflns_number_total             2724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200308k_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        6385.9(18)
_cod_database_code               4500792
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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 1.0000 1.0000 0.931449(13) 0.0561(3) Uani 1 4 d S
C1 C 1.1132(5) 0.2051(5) 0.77275(11) 0.0418(13) Uani 1 1 d .
C2 C 1.2240(5) 0.1804(5) 0.78432(12) 0.0465(14) Uani 1 1 d .
C3 C 1.2549(6) 0.2398(6) 0.80766(12) 0.0504(15) Uani 1 1 d .
H3 H 1.3286 0.2247 0.8157 0.060 Uiso 1 1 calc R
C4 C 1.1784(6) 0.3205(6) 0.81910(13) 0.0509(15) Uani 1 1 d .
C5 C 1.0692(6) 0.3445(6) 0.80728(12) 0.0484(15) Uani 1 1 d .
H5 H 1.0185 0.4008 0.8151 0.058 Uiso 1 1 calc R
C6 C 1.0347(5) 0.2874(5) 0.78448(11) 0.0442(14) Uani 1 1 d .
C7 C 1.1768(6) 0.4986(6) 0.87767(14) 0.0587(17) Uani 1 1 d .
C8 C 1.2431(8) 0.4371(8) 0.89634(16) 0.084(3) Uani 1 1 d .
H8 H 1.2797 0.3652 0.8916 0.100 Uiso 1 1 calc R
C9 C 1.2553(9) 0.4815(9) 0.92201(17) 0.096(3) Uani 1 1 d .
H9 H 1.2991 0.4387 0.9347 0.116 Uiso 1 1 calc R
C10 C 1.2035(8) 0.5885(7) 0.92917(16) 0.075(2) Uani 1 1 d .
H10 H 1.2134 0.6189 0.9465 0.090 Uiso 1 1 calc R
C11 C 1.1358(7) 0.6511(6) 0.91009(13) 0.0587(18) Uani 1 1 d .
C12 C 1.1221(6) 0.6053(6) 0.88498(13) 0.0566(17) Uani 1 1 d .
H12 H 1.0754 0.6461 0.8725 0.068 Uiso 1 1 calc R
C13 C 1.0807(7) 0.7678(6) 0.91793(14) 0.0611(18) Uani 1 1 d .
C14 C 0.9125(5) 0.3091(5) 0.77245(12) 0.0429(13) Uani 1 1 d .
H14A H 0.9163 0.2979 0.7531 0.051 Uiso 1 1 calc R
H14B H 0.8885 0.3911 0.7759 0.051 Uiso 1 1 calc R
C15 C 1.0000 0.0000 0.6801(3) 0.084(5) Uani 1 4 d SDU
C16 C 1.0000 0.0000 0.6515(3) 0.072(4) Uani 1 4 d SDU
H16A H 0.9464 -0.0607 0.6450 0.107 Uiso 0.25 1 calc PR
H16B H 1.0794 -0.0161 0.6450 0.107 Uiso 0.25 1 calc PR
H16C H 0.9742 0.0768 0.6450 0.107 Uiso 0.25 1 calc PR
N1 N 1.2144(5) 0.3714(5) 0.84407(11) 0.0615(15) Uani 1 1 d .
N2 N 1.1533(5) 0.4581(5) 0.85141(11) 0.0581(14) Uani 1 1 d .
N3 N 1.0000 0.0000 0.7025(3) 0.116(6) Uani 1 4 d SDU
O1 O 1.0780(4) 0.1517(4) 0.74965(8) 0.0532(11) Uani 1 1 d .
H1 H 1.1307 0.1059 0.7444 0.080 Uiso 1 1 calc R
O2 O 1.1009(5) 0.8078(5) 0.94115(9) 0.0723(14) Uani 1 1 d .
O3 O 1.0166(4) 0.8197(4) 0.90111(9) 0.0628(12) Uani 1 1 d .
O1W O 1.0000 1.0000 0.97850(19) 0.079(3) Uani 1 4 d SU
H1WA H 0.9622 0.9376 0.9827 0.095 Uiso 0.13 1 d PR
O2W O 1.0000 1.0000 0.86005(18) 0.072(3) Uani 1 4 d SU
H2WA H 0.9599 0.9524 0.8505 0.086 Uiso 0.13 1 d PR
O3W O 1.422(4) 0.348(5) 1.0000 0.258(19) Uani 0.50 2 d SPU
H3WA H 1.3641 0.3966 1.0000 0.309 Uiso 0.50 2 d SPR
H3WB H 1.4275 0.2735 1.0000 0.309 Uiso 0.50 2 d SPR
H3WC H 1.4731 0.4034 1.0000 0.309 Uiso 0.50 2 d SPR
O4 O 1.748(4) -0.180(4) 1.0000 0.249(14) Uani 0.50 2 d SPDU
N4 N 1.694(5) 0.034(3) 1.0000 0.248(13) Uani 0.50 2 d SPDU
C17 C 1.683(6) -0.093(3) 1.0000 0.241(14) Uani 0.50 2 d SPDU
H17 H 1.6026 -0.1167 1.0000 0.289 Uiso 0.50 2 calc SPR
C18 C 1.669(3) 0.099(3) 1.0252(6) 0.234(14) Uani 0.50 1 d PDU
H18A H 1.6902 0.1817 1.0231 0.351 Uiso 0.50 1 calc PR
H18B H 1.7158 0.0647 1.0395 0.351 Uiso 0.50 1 calc PR
H18C H 1.5856 0.0926 1.0295 0.351 Uiso 0.50 1 calc PR
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
O1W Nd1 O2 78.77(11) . 3_755
O1W Nd1 O2 78.77(11) . 4_575
O2 Nd1 O2 157.5(2) 3_755 4_575
O1W Nd1 O2 78.77(11) . .
O2 Nd1 O2 87.83(4) 3_755 .
O2 Nd1 O2 87.83(4) 4_575 .
O1W Nd1 O2 78.77(11) . 2_775
O2 Nd1 O2 87.83(4) 3_755 2_775
O2 Nd1 O2 87.83(4) 4_575 2_775
O2 Nd1 O2 157.5(2) . 2_775
O1W Nd1 O3 126.67(11) . 4_575
O2 Nd1 O3 147.51(16) 3_755 4_575
O2 Nd1 O3 52.34(15) 4_575 4_575
O2 Nd1 O3 114.61(17) . 4_575
O2 Nd1 O3 79.41(17) 2_775 4_575
O1W Nd1 O3 126.67(11) . 3_755
O2 Nd1 O3 52.34(15) 3_755 3_755
O2 Nd1 O3 147.51(16) 4_575 3_755
O2 Nd1 O3 79.41(17) . 3_755
O2 Nd1 O3 114.61(17) 2_775 3_755
O3 Nd1 O3 106.7(2) 4_575 3_755
O1W Nd1 O3 126.67(11) . 2_775
O2 Nd1 O3 79.41(17) 3_755 2_775
O2 Nd1 O3 114.61(17) 4_575 2_775
O2 Nd1 O3 147.51(16) . 2_775
O2 Nd1 O3 52.34(15) 2_775 2_775
O3 Nd1 O3 69.11(11) 4_575 2_775
O3 Nd1 O3 69.11(11) 3_755 2_775
O1W Nd1 O3 126.67(11) . .
O2 Nd1 O3 114.61(17) 3_755 .
O2 Nd1 O3 79.41(17) 4_575 .
O2 Nd1 O3 52.34(15) . .
O2 Nd1 O3 147.51(16) 2_775 .
O3 Nd1 O3 69.11(11) 4_575 .
O3 Nd1 O3 69.11(11) 3_755 .
O3 Nd1 O3 106.7(2) 2_775 .
O1W Nd1 C13 103.73(14) . 3_755
O2 Nd1 C13 26.35(17) 3_755 3_755
O2 Nd1 C13 171.3(2) 4_575 3_755
O2 Nd1 C13 84.5(2) . 3_755
O2 Nd1 C13 100.8(2) 2_775 3_755
O3 Nd1 C13 127.93(19) 4_575 3_755
O3 Nd1 C13 26.09(17) 3_755 3_755
O3 Nd1 C13 70.80(19) 2_775 3_755
O3 Nd1 C13 92.6(2) . 3_755
O1W Nd1 C13 103.73(14) . 4_575
O2 Nd1 C13 171.3(2) 3_755 4_575
O2 Nd1 C13 26.35(17) 4_575 4_575
O2 Nd1 C13 100.8(2) . 4_575
O2 Nd1 C13 84.5(2) 2_775 4_575
O3 Nd1 C13 26.09(17) 4_575 4_575
O3 Nd1 C13 127.93(19) 3_755 4_575
O3 Nd1 C13 92.6(2) 2_775 4_575
O3 Nd1 C13 70.80(19) . 4_575
C13 Nd1 C13 152.5(3) 3_755 4_575
O1W Nd1 C13 103.73(14) . 2_775
O2 Nd1 C13 84.5(2) 3_755 2_775
O2 Nd1 C13 100.8(2) 4_575 2_775
O2 Nd1 C13 171.3(2) . 2_775
O2 Nd1 C13 26.35(17) 2_775 2_775
O3 Nd1 C13 70.80(19) 4_575 2_775
O3 Nd1 C13 92.6(2) 3_755 2_775
O3 Nd1 C13 26.09(17) 2_775 2_775
O3 Nd1 C13 127.93(18) . 2_775
C13 Nd1 C13 86.77(7) 3_755 2_775
C13 Nd1 C13 86.77(7) 4_575 2_775
O1 C1 C2 121.5(5) . .
O1 C1 C6 117.4(5) . .
C2 C1 C6 121.1(5) . .
C3 C2 C1 118.3(5) . .
C3 C2 C14 119.7(5) . 4_665
C1 C2 C14 122.0(5) . 4_665
C4 C3 C2 120.7(6) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C3 C4 C5 120.3(6) . .
C3 C4 N1 116.7(6) . .
C5 C4 N1 122.9(6) . .
C6 C5 C4 121.0(6) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C1 118.6(6) . .
C5 C6 C14 120.8(5) . .
C1 C6 C14 120.6(5) . .
C8 C7 C12 119.5(7) . .
C8 C7 N2 124.5(7) . .
C12 C7 N2 115.9(6) . .
C7 C8 C9 119.9(8) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 120.8(8) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 119.2(7) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C12 C11 C10 119.6(7) . .
C12 C11 C13 121.5(6) . .
C10 C11 C13 118.9(6) . .
C11 C12 C7 121.0(7) . .
C11 C12 H12 119.5 . .
C7 C12 H12 119.5 . .
O3 C13 O2 123.6(7) . .
O3 C13 C11 118.0(6) . .
O2 C13 C11 118.4(6) . .
O3 C13 Nd1 63.1(4) . .
O2 C13 Nd1 60.9(4) . .
C11 C13 Nd1 173.9(5) . .
C6 C14 C2 111.3(5) . 3_645
C6 C14 H14A 109.4 . .
C2 C14 H14A 109.4 3_645 .
C6 C14 H14B 109.4 . .
C2 C14 H14B 109.4 3_645 .
H14A C14 H14B 108.0 . .
N3 C15 C16 180.000(4) . .
C15 C16 H16A 110.0 . .
C15 C16 H16B 110.0 . .
H16A C16 H16B 109.0 . .
C15 C16 H16C 110.0 . .
H16A C16 H16C 109.0 . .
H16B C16 H16C 109.0 . .
N2 N1 C4 114.4(5) . .
N1 N2 C7 114.9(6) . .
C1 O1 H1 109.5 . .
C13 O2 Nd1 92.8(4) . .
C13 O3 Nd1 90.8(4) . .
Nd1 O1W H1WA 104.4 . .
H3WA O3W H3WB 134.2 . .
H3WA O3W H3WC 93.2 . .
H3WB O3W H3WC 132.6 . .
C17 N4 C18 118.3(18) . 10_557
C17 N4 C18 118.3(18) . .
C18 N4 C18 117(4) 10_557 .
O4 C17 N4 138(7) . .
O4 C17 H17 111.1 . .
N4 C17 H17 111.1 . .
N4 C18 H18A 109.5 . .
N4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O1W 2.359(10) .
Nd1 O2 2.497(5) 3_755
Nd1 O2 2.497(5) 4_575
Nd1 O2 2.497(5) .
Nd1 O2 2.497(5) 2_775
Nd1 O3 2.547(4) 4_575
Nd1 O3 2.547(4) 3_755
Nd1 O3 2.547(4) 2_775
Nd1 O3 2.547(4) .
Nd1 C13 2.856(7) 3_755
Nd1 C13 2.856(7) 4_575
Nd1 C13 2.856(7) 2_775
C1 O1 1.364(7) .
C1 C2 1.406(8) .
C1 C6 1.412(8) .
C2 C3 1.393(8) .
C2 C14 1.542(8) 4_665
C3 C4 1.380(9) .
C3 H3 0.9400 .
C4 C5 1.394(9) .
C4 N1 1.436(8) .
C5 C6 1.369(8) .
C5 H5 0.9400 .
C6 C14 1.525(8) .
C7 C8 1.385(11) .
C7 C12 1.402(10) .
C7 N2 1.419(9) .
C8 C9 1.388(11) .
C8 H8 0.9400 .
C9 C10 1.388(11) .
C9 H9 0.9400 .
C10 C11 1.414(10) .
C10 H10 0.9400 .
C11 C12 1.369(9) .
C11 C13 1.509(10) .
C12 H12 0.9400 .
C13 O3 1.256(8) .
C13 O2 1.269(8) .
C14 C2 1.542(8) 3_645
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C15 N3 1.125(14) .
C15 C16 1.433(15) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C16 H16C 0.9700 .
N1 N2 1.252(8) .
O1 H1 0.8300 .
O1W H1WA 0.8501 .
O2W H2WA 0.8497 .
O3W H3WA 0.8484 .
O3W H3WB 0.8485 .
O3W H3WC 0.8482 .
O4 C17 1.22(2) .
N4 C17 1.447(19) .
N4 C18 1.486(18) 10_557
N4 C18 1.486(18) .
C17 H17 0.9400 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C18 H18C 0.9700 .
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
O1 C1 C2 C3 178.9(5) . .
C6 C1 C2 C3 -0.3(9) . .
O1 C1 C2 C14 -3.1(9) . 4_665
C6 C1 C2 C14 177.7(5) . 4_665
C1 C2 C3 C4 0.1(9) . .
C14 C2 C3 C4 -177.9(6) 4_665 .
C2 C3 C4 C5 -0.5(10) . .
C2 C3 C4 N1 175.9(6) . .
C3 C4 C5 C6 1.2(10) . .
N1 C4 C5 C6 -175.1(6) . .
C4 C5 C6 C1 -1.3(9) . .
C4 C5 C6 C14 176.7(5) . .
O1 C1 C6 C5 -178.3(5) . .
C2 C1 C6 C5 0.9(9) . .
O1 C1 C6 C14 3.6(8) . .
C2 C1 C6 C14 -177.1(5) . .
C12 C7 C8 C9 -0.3(13) . .
N2 C7 C8 C9 -176.4(9) . .
C7 C8 C9 C10 -1.1(16) . .
C8 C9 C10 C11 1.2(15) . .
C9 C10 C11 C12 0.2(13) . .
C9 C10 C11 C13 -179.5(8) . .
C10 C11 C12 C7 -1.6(11) . .
C13 C11 C12 C7 178.0(7) . .
C8 C7 C12 C11 1.7(11) . .
N2 C7 C12 C11 178.1(7) . .
C12 C11 C13 O3 3.4(11) . .
C10 C11 C13 O3 -177.0(7) . .
C12 C11 C13 O2 -177.0(7) . .
C10 C11 C13 O2 2.6(11) . .
C12 C11 C13 Nd1 -96(5) . .
C10 C11 C13 Nd1 84(5) . .
O1W Nd1 C13 O3 154.0(4) . .
O2 Nd1 C13 O3 -125.0(4) 3_755 .
O2 Nd1 C13 O3 77.0(4) 4_575 .
O2 Nd1 C13 O3 173.2(7) . .
O2 Nd1 C13 O3 48.3(14) 2_775 .
O3 Nd1 C13 O3 25.2(4) 4_575 .
O3 Nd1 C13 O3 -81.5(5) 3_755 .
O3 Nd1 C13 O3 -40.1(6) 2_775 .
C13 Nd1 C13 O3 -102.6(4) 3_755 .
C13 Nd1 C13 O3 50.7(4) 4_575 .
C13 Nd1 C13 O3 -26.0(4) 2_775 .
O1W Nd1 C13 O2 -19.1(4) . .
O2 Nd1 C13 O2 61.8(4) 3_755 .
O2 Nd1 C13 O2 -96.1(4) 4_575 .
O2 Nd1 C13 O2 -124.9(12) 2_775 .
O3 Nd1 C13 O2 -147.9(4) 4_575 .
O3 Nd1 C13 O2 105.3(4) 3_755 .
O3 Nd1 C13 O2 146.7(4) 2_775 .
O3 Nd1 C13 O2 -173.2(7) . .
C13 Nd1 C13 O2 84.2(5) 3_755 .
C13 Nd1 C13 O2 -122.5(4) 4_575 .
C13 Nd1 C13 O2 160.9(4) 2_775 .
O1W Nd1 C13 C11 -104(5) . .
O2 Nd1 C13 C11 -23(5) 3_755 .
O2 Nd1 C13 C11 179(100) 4_575 .
O2 Nd1 C13 C11 -85(5) . .
O2 Nd1 C13 C11 150(4) 2_775 .
O3 Nd1 C13 C11 127(5) 4_575 .
O3 Nd1 C13 C11 21(5) 3_755 .
O3 Nd1 C13 C11 62(5) 2_775 .
O3 Nd1 C13 C11 102(5) . .
C13 Nd1 C13 C11 -1(5) 3_755 .
C13 Nd1 C13 C11 153(5) 4_575 .
C13 Nd1 C13 C11 76(5) 2_775 .
C5 C6 C14 C2 -88.5(7) . 3_645
C1 C6 C14 C2 89.5(6) . 3_645
C3 C4 N1 N2 168.4(6) . .
C5 C4 N1 N2 -15.3(10) . .
C4 N1 N2 C7 171.5(6) . .
C8 C7 N2 N1 -12.6(11) . .
C12 C7 N2 N1 171.3(6) . .
O3 C13 O2 Nd1 -7.3(8) . .
C11 C13 O2 Nd1 173.1(6) . .
O1W Nd1 O2 C13 161.1(4) . .
O2 Nd1 O2 C13 -120.0(4) 3_755 .
O2 Nd1 O2 C13 82.1(5) 4_575 .
O2 Nd1 O2 C13 161.1(4) 2_775 .
O3 Nd1 O2 C13 35.7(5) 4_575 .
O3 Nd1 O2 C13 -67.9(4) 3_755 .
O3 Nd1 O2 C13 -53.7(6) 2_775 .
O3 Nd1 O2 C13 3.8(4) . .
C13 Nd1 O2 C13 -93.8(5) 3_755 .
C13 Nd1 O2 C13 59.0(4) 4_575 .
C13 Nd1 O2 C13 -91.4(14) 2_775 .
O2 C13 O3 Nd1 7.2(8) . .
C11 C13 O3 Nd1 -173.3(6) . .
O1W Nd1 O3 C13 -32.0(5) . .
O2 Nd1 O3 C13 62.2(4) 3_755 .
O2 Nd1 O3 C13 -99.3(4) 4_575 .
O2 Nd1 O3 C13 -3.8(4) . .
O2 Nd1 O3 C13 -167.9(4) 2_775 .
O3 Nd1 O3 C13 -152.9(5) 4_575 .
O3 Nd1 O3 C13 88.8(5) 3_755 .
O3 Nd1 O3 C13 148.0(5) 2_775 .
C13 Nd1 O3 C13 77.2(3) 3_755 .
C13 Nd1 O3 C13 -125.1(4) 4_575 .
C13 Nd1 O3 C13 165.2(3) 2_775 .
C18 N4 C17 O4 105(4) 10_557 .
C18 N4 C17 O4 -105(4) . .
