#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/14/7021455.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_7021455
loop_
_publ_author_name
'Zou, Xiaoyan'
'Li, Mingjie'
'Yan, Pengfei'
'Zhang, Juwen'
'Hou, Guangfeng'
'Li, Guangming'
_publ_section_title
;
 Systematic study on the structures of salen type lanthanide complexes
 tuned by lanthanide contraction and corresponding luminescence.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9482
_journal_page_last               9489
_journal_paper_doi               10.1039/c3dt50534k
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C68 H72 N14 Nd2 O26, 2(C H2 Cl2), 2(C H4 O)'
_chemical_formula_sum            'C72 H84 Cl4 N14 Nd2 O28'
_chemical_formula_weight         2023.81
_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                91.897(12)
_cell_angle_beta                 106.900(11)
_cell_angle_gamma                92.541(10)
_cell_formula_units_Z            1
_cell_length_a                   10.991(3)
_cell_length_b                   11.023(4)
_cell_length_c                   18.690(7)
_cell_measurement_reflns_used    13400
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.01
_cell_volume                     2161.9(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_collection       'RAPID-AUTO (Rigaku 1998 RAPID-AUTO)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC 2002 CrystalStructure)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scan'
_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  0.1071
_diffrn_reflns_av_unetI/netI     0.1516
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16890
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.7811
_exptl_absorpt_correction_T_min  0.7566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.134
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0652
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0634P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1490
_reflns_number_gt                4511
_reflns_number_total             7535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50534k.txt
_cod_data_source_block           zxy-3
_cod_original_cell_volume        2162.0(12)
_cod_database_code               7021455
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
C1 C 0.5724(9) 0.5072(11) 0.4080(7) 0.061(3) Uani 1 1 d . A 1
C2 C 0.6554(10) 0.4266(12) 0.4505(7) 0.079(4) Uani 1 1 d . A 1
H2 H 0.6625 0.3504 0.4296 0.095 Uiso 1 1 calc R A 1
C3 C 0.7271(12) 0.4584(17) 0.5228(9) 0.103(5) Uani 1 1 d . A 1
H3 H 0.7828 0.4037 0.5497 0.123 Uiso 1 1 calc R A 1
C4 C 0.7179(14) 0.569(2) 0.5559(9) 0.123(7) Uani 1 1 d . A 1
H4 H 0.7650 0.5865 0.6055 0.148 Uiso 1 1 calc R A 1
C5 C 0.6430(14) 0.6515(16) 0.5186(8) 0.104(5) Uani 1 1 d . A 1
H5 H 0.6404 0.7279 0.5406 0.125 Uiso 1 1 calc R A 1
C6 C 0.5668(10) 0.6197(13) 0.4438(7) 0.074(3) Uani 1 1 d . A 1
N1 N 0.4052(9) 0.6936(8) 0.3390(6) 0.075(3) Uani 1 1 d . A 1
H103 H 0.3967 0.6212 0.3189 0.090 Uiso 1 1 calc R A 1
C8 C 0.3238(11) 0.7850(11) 0.2919(8) 0.094(4) Uani 1 1 d . A 1
H8A H 0.3322 0.7796 0.2416 0.113 Uiso 1 1 calc R A 1
H8B H 0.3531 0.8663 0.3130 0.113 Uiso 1 1 calc R A 1
C9 C 0.1853(12) 0.7625(13) 0.2884(8) 0.100(4) Uani 1 1 d . A 1
H9A H 0.1769 0.7654 0.3386 0.120 Uiso 1 1 calc R A 1
H9B H 0.1547 0.6824 0.2655 0.120 Uiso 1 1 calc R A 1
C10 C 0.1051(13) 0.8599(13) 0.2421(8) 0.102(4) Uani 1 1 d . A 1
H10A H 0.0189 0.8525 0.2459 0.122 Uiso 1 1 calc R A 1
H10B H 0.1414 0.9403 0.2617 0.122 Uiso 1 1 calc R A 1
N2 N 0.1030(10) 0.8439(10) 0.1646(6) 0.091(3) Uani 1 1 d . A 1
H104 H 0.0723 0.7768 0.1398 0.109 Uiso 1 1 calc R A 1
C12 C 0.1387(11) 0.9195(12) 0.0541(8) 0.077(4) Uani 1 1 d . A 1
C13 C 0.1983(13) 1.0125(16) 0.0264(9) 0.109(5) Uani 1 1 d . A 1
H13 H 0.2394 1.0782 0.0579 0.131 Uiso 1 1 calc R A 1
C14 C 0.1971(15) 1.0082(18) -0.0468(13) 0.121(6) Uani 1 1 d . A 1
H14 H 0.2416 1.0685 -0.0643 0.145 Uiso 1 1 calc R A 1
C15 C 0.1300(17) 0.915(2) -0.0950(9) 0.118(6) Uani 1 1 d . A 1
H15 H 0.1231 0.9145 -0.1458 0.142 Uiso 1 1 calc R A 1
C16 C 0.0737(16) 0.8223(15) -0.0666(9) 0.120(6) Uani 1 1 d . A 1
H16 H 0.0319 0.7578 -0.0990 0.144 Uiso 1 1 calc R A 1
C17 C 0.0757(13) 0.8196(13) 0.0076(9) 0.089(4) Uani 1 1 d . A 1
C18 C 0.5408(8) 0.6640(9) 0.1896(5) 0.048(2) Uani 1 1 d . B 1
C19 C 0.6323(9) 0.7126(8) 0.2536(6) 0.052(2) Uani 1 1 d . B 1
H19 H 0.6696 0.6616 0.2915 0.062 Uiso 1 1 calc R B 1
C20 C 0.6687(10) 0.8356(9) 0.2617(6) 0.072(3) Uani 1 1 d . B 1
H20 H 0.7304 0.8665 0.3047 0.086 Uiso 1 1 calc R B 1
C21 C 0.6124(13) 0.9129(10) 0.2053(8) 0.093(4) Uani 1 1 d . B 1
H21 H 0.6363 0.9955 0.2113 0.111 Uiso 1 1 calc R B 1
C22 C 0.5247(11) 0.8704(10) 0.1426(7) 0.078(3) Uani 1 1 d . B 1
H22 H 0.4887 0.9231 0.1054 0.093 Uiso 1 1 calc R B 1
C23 C 0.4866(9) 0.7448(8) 0.1327(5) 0.045(2) Uani 1 1 d . B 1
N3 N 0.3469(7) 0.5950(7) 0.0479(4) 0.0455(18) Uani 1 1 d . B 1
H101 H 0.3759 0.5410 0.0796 0.055 Uiso 1 1 calc R B 1
C25 C 0.2498(9) 0.5552(9) -0.0208(5) 0.055(2) Uani 1 1 d . B 1
H25A H 0.2365 0.6199 -0.0558 0.066 Uiso 1 1 calc R B 1
H25B H 0.1700 0.5359 -0.0103 0.066 Uiso 1 1 calc R B 1
C26 C 0.2921(8) 0.4431(8) -0.0551(5) 0.049(2) Uani 1 1 d . B 1
H26A H 0.2993 0.3769 -0.0215 0.059 Uiso 1 1 calc R B 1
H26B H 0.3752 0.4610 -0.0619 0.059 Uiso 1 1 calc R B 1
C27 C 0.1964(9) 0.4048(8) -0.1307(5) 0.055(3) Uani 1 1 d . B 1
H27A H 0.2197 0.3286 -0.1492 0.066 Uiso 1 1 calc R B 1
H27B H 0.1123 0.3921 -0.1245 0.066 Uiso 1 1 calc R B 1
N4 N 0.1935(6) 0.4970(7) -0.1850(4) 0.0472(19) Uani 1 1 d . B 1
H102 H 0.2607 0.5101 -0.1990 0.057 Uiso 1 1 calc R B 1
C29 C 0.0941(8) 0.6584(9) -0.2603(5) 0.048(2) Uani 1 1 d . B 1
C30 C -0.0192(8) 0.7226(10) -0.2831(6) 0.061(3) Uani 1 1 d . B 1
H30 H -0.0894 0.6971 -0.2680 0.073 Uiso 1 1 calc R B 1
C31 C -0.0272(9) 0.8197(10) -0.3261(6) 0.067(3) Uani 1 1 d . B 1
H31 H -0.1025 0.8598 -0.3414 0.080 Uiso 1 1 calc R B 1
C32 C 0.0789(10) 0.8586(10) -0.3471(6) 0.072(3) Uani 1 1 d . B 1
H32 H 0.0737 0.9258 -0.3764 0.087 Uiso 1 1 calc R B 1
C33 C 0.1918(9) 0.8007(9) -0.3257(6) 0.060(3) Uani 1 1 d . B 1
H33 H 0.2612 0.8299 -0.3402 0.072 Uiso 1 1 calc R B 1
C34 C 0.2029(8) 0.6971(8) -0.2818(5) 0.048(2) Uani 1 1 d . B 1
Nd1 Nd 0.47264(5) 0.36275(5) 0.23065(3) 0.04027(17) Uani 1 1 d . . 1
C7 C 0.4861(12) 0.7076(12) 0.4053(8) 0.083(4) Uani 1 1 d . A 1
H7 H 0.4915 0.7832 0.4300 0.099 Uiso 1 1 calc R A 1
C11 C 0.1454(11) 0.9267(12) 0.1339(8) 0.084(4) Uani 1 1 d . A 1
H11 H 0.1831 0.9964 0.1626 0.101 Uiso 1 1 calc R A 1
C24 C 0.3930(9) 0.7054(9) 0.0650(5) 0.053(3) Uani 1 1 d . B 1
H24 H 0.3626 0.7636 0.0302 0.064 Uiso 1 1 calc R B 1
C28 C 0.0963(8) 0.5607(8) -0.2135(5) 0.047(2) Uani 1 1 d . B 1
H28 H 0.0214 0.5399 -0.2020 0.057 Uiso 1 1 calc R B 1
N5 N 0.2114(7) 0.4467(7) 0.1556(5) 0.053(2) Uani 1 1 d . C 1
N6 N 0.5036(8) 0.2124(8) 0.1033(5) 0.064(2) Uani 1 1 d . D 1
N7 N 0.3883(8) 0.1623(7) 0.3140(5) 0.061(2) Uani 1 1 d . E 1
O1 O 0.5017(6) 0.4785(6) 0.3399(4) 0.0610(18) Uani 1 1 d . A 1
O2 O 0.0228(11) 0.7294(9) 0.0342(6) 0.125(3) Uani 1 1 d . A 1
O3 O 0.5072(6) 0.5479(5) 0.1804(3) 0.0535(16) Uani 1 1 d . B 1
O4 O 0.3074(5) 0.6401(6) -0.2623(3) 0.0517(17) Uani 1 1 d . . 1
O5 O 0.2632(7) 0.4729(6) 0.2246(4) 0.0665(19) Uani 1 1 d . C 1
O6 O 0.1075(6) 0.4853(7) 0.1225(4) 0.084(3) Uani 1 1 d . C 1
O7 O 0.2680(5) 0.3786(6) 0.1223(4) 0.0548(17) Uani 1 1 d . C 1
O8 O 0.5218(6) 0.3258(6) 0.1044(4) 0.0572(18) Uani 1 1 d . D 1
O9 O 0.5167(10) 0.1465(8) 0.0532(5) 0.120(4) Uani 1 1 d . D 1
O10 O 0.4701(7) 0.1686(6) 0.1574(4) 0.070(2) Uani 1 1 d . D 1
O11 O 0.3101(6) 0.2166(6) 0.2641(4) 0.071(2) Uani 1 1 d . E 1
O12 O 0.3531(8) 0.0855(7) 0.3500(5) 0.096(3) Uani 1 1 d . E 1
O13 O 0.5053(6) 0.1928(6) 0.3256(4) 0.067(2) Uani 1 1 d . E 1
C35 C 0.0513(15) 0.3157(14) 0.5336(9) 0.121(5) Uani 1 1 d U F 1
H35A H -0.0206 0.3336 0.4917 0.146 Uiso 1 1 calc R F 1
H35B H 0.1268 0.3209 0.5167 0.146 Uiso 1 1 calc R F 1
Cl1 Cl 0.0679(4) 0.4241(4) 0.6036(3) 0.1317(15) Uani 1 1 d U F 1
Cl2 Cl 0.0299(7) 0.1747(5) 0.5569(3) 0.212(3) Uani 1 1 d U F 1
O14 O 0.6924(19) 0.083(2) 0.5031(12) 0.331(11) Uani 1 1 d DU G 1
H114 H 0.6189 0.1126 0.4965 0.497 Uiso 1 1 d RD G 1
C36 C 0.638(2) -0.010(2) 0.4426(14) 0.269(13) Uani 1 1 d DU G 1
H36A H 0.5633 -0.0504 0.4494 0.404 Uiso 1 1 d R G 1
H36B H 0.7013 -0.0685 0.4443 0.404 Uiso 1 1 d R G 1
H36C H 0.6170 0.0264 0.3950 0.404 Uiso 1 1 d R G 1
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'
Cl Cl 0.1484 0.1585 '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'
Nd Nd -0.1943 3.0179 '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'
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
O1 C1 C2 122.1(12) . .
O1 C1 C6 122.0(10) . .
C2 C1 C6 115.9(12) . .
C3 C2 C1 120.9(14) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C4 C3 C2 121.3(16) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.4 . .
C5 C4 C3 121.3(18) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
C4 C5 C6 118.1(17) . .
C4 C5 H5 120.9 . .
C6 C5 H5 120.9 . .
C1 C6 C7 120.1(11) . .
C1 C6 C5 122.4(13) . .
C7 C6 C5 117.5(14) . .
C7 N1 C8 129.8(12) . .
C7 N1 H103 115.1 . .
C8 N1 H103 115.1 . .
N1 C8 C9 111.0(10) . .
N1 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
N1 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C8 C9 C10 109.8(11) . .
C8 C9 H9A 109.7 . .
C10 C9 H9A 109.7 . .
C8 C9 H9B 109.7 . .
C10 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
N2 C10 C9 109.5(10) . .
N2 C10 H10A 109.8 . .
C9 C10 H10A 109.8 . .
N2 C10 H10B 109.8 . .
C9 C10 H10B 109.8 . .
H10A C10 H10B 108.2 . .
C11 N2 C10 120.0(13) . .
C11 N2 H104 120.0 . .
C10 N2 H104 120.0 . .
C13 C12 C17 120.9(14) . .
C13 C12 C11 118.4(14) . .
C17 C12 C11 120.7(12) . .
C14 C13 C12 120.4(17) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.1(18) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 118.7(17) . .
C16 C15 H15 120.7 . .
C14 C15 H15 120.7 . .
C15 C16 C17 123.6(18) . .
C15 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
O2 C17 C16 122.9(15) . .
O2 C17 C12 121.0(14) . .
C16 C17 C12 116.1(15) . .
O3 C18 C19 121.9(8) . .
O3 C18 C23 120.5(9) . .
C19 C18 C23 117.6(9) . .
C20 C19 C18 121.2(9) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.4 . .
C19 C20 C21 119.8(11) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C22 C21 C20 121.2(11) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C23 120.0(11) . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C24 117.3(9) . .
C22 C23 C18 120.2(10) . .
C24 C23 C18 122.5(9) . .
C24 N3 C25 125.0(8) . .
C24 N3 H101 117.5 . .
C25 N3 H101 117.5 . .
N3 C25 C26 109.3(7) . .
N3 C25 H25A 109.8 . .
C26 C25 H25A 109.8 . .
N3 C25 H25B 109.8 . .
C26 C25 H25B 109.8 . .
H25A C25 H25B 108.3 . .
C25 C26 C27 110.5(7) . .
C25 C26 H26A 109.5 . .
C27 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C27 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
N4 C27 C26 110.9(7) . .
N4 C27 H27A 109.5 . .
C26 C27 H27A 109.5 . .
N4 C27 H27B 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 108.0 . .
C28 N4 C27 124.2(7) . .
C28 N4 H102 117.9 . .
C27 N4 H102 117.9 . .
C28 C29 C34 121.8(8) . .
C28 C29 C30 118.0(7) . .
C34 C29 C30 120.1(8) . .
C31 C30 C29 121.4(8) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C30 C31 C32 118.9(9) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
C33 C32 C31 122.0(9) . .
C33 C32 H32 119.0 . .
C31 C32 H32 119.0 . .
C32 C33 C34 120.7(8) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
O4 C34 C33 121.6(7) . .
O4 C34 C29 121.6(7) . .
C33 C34 C29 116.9(8) . .
O1 Nd1 O4 86.9(2) . 2_665
O1 Nd1 O3 84.4(2) . .
O4 Nd1 O3 83.3(2) 2_665 .
O1 Nd1 O10 153.7(2) . .
O4 Nd1 O10 85.8(2) 2_665 .
O3 Nd1 O10 119.6(2) . .
O1 Nd1 O7 119.4(2) . .
O4 Nd1 O7 144.65(19) 2_665 .
O3 Nd1 O7 76.9(2) . .
O10 Nd1 O7 79.2(2) . .
O1 Nd1 O11 91.4(2) . .
O4 Nd1 O11 129.9(2) 2_665 .
O3 Nd1 O11 146.4(2) . .
O10 Nd1 O11 74.3(2) . .
O7 Nd1 O11 76.3(2) . .
O1 Nd1 O13 80.1(2) . .
O4 Nd1 O13 81.31(19) 2_665 .
O3 Nd1 O13 158.6(2) . .
O10 Nd1 O13 73.8(2) . .
O7 Nd1 O13 123.6(2) . .
O11 Nd1 O13 49.2(2) . .
O1 Nd1 O8 149.8(2) . .
O4 Nd1 O8 75.1(2) 2_665 .
O3 Nd1 O8 69.7(2) . .
O10 Nd1 O8 50.14(19) . .
O7 Nd1 O8 70.6(2) . .
O11 Nd1 O8 118.8(2) . .
O13 Nd1 O8 119.8(2) . .
O1 Nd1 O5 70.7(2) . .
O4 Nd1 O5 151.6(2) 2_665 .
O3 Nd1 O5 77.5(2) . .
O10 Nd1 O5 121.9(2) . .
O7 Nd1 O5 49.1(2) . .
O11 Nd1 O5 69.7(2) . .
O13 Nd1 O5 110.6(2) . .
O8 Nd1 O5 116.2(2) . .
O1 Nd1 N6 166.1(2) . .
O4 Nd1 N6 79.2(2) 2_665 .
O3 Nd1 N6 94.6(2) . .
O10 Nd1 N6 25.2(2) . .
O7 Nd1 N6 73.6(2) . .
O11 Nd1 N6 96.9(2) . .
O13 Nd1 N6 96.9(2) . .
O8 Nd1 N6 24.97(18) . .
O5 Nd1 N6 122.7(2) . .
O1 Nd1 N5 95.1(2) . .
O4 Nd1 N5 157.54(19) 2_665 .
O3 Nd1 N5 74.7(2) . .
O10 Nd1 N5 101.2(3) . .
O7 Nd1 N5 24.4(2) . .
O11 Nd1 N5 72.5(2) . .
O13 Nd1 N5 121.10(19) . .
O8 Nd1 N5 92.9(2) . .
O5 Nd1 N5 24.8(2) . .
N6 Nd1 N5 98.0(2) . .
O1 Nd1 N7 84.7(2) . .
O4 Nd1 N7 105.9(2) 2_665 .
O3 Nd1 N7 165.4(2) . .
O10 Nd1 N7 73.1(2) . .
O7 Nd1 N7 100.1(2) . .
O11 Nd1 N7 24.5(2) . .
O13 Nd1 N7 24.8(2) . .
O8 Nd1 N7 123.2(2) . .
O5 Nd1 N7 89.7(2) . .
N6 Nd1 N7 98.3(2) . .
N5 Nd1 N7 96.6(2) . .
N1 C7 C6 126.7(12) . .
N1 C7 H7 116.7 . .
C6 C7 H7 116.7 . .
N2 C11 C12 122.8(13) . .
N2 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
N3 C24 C23 125.0(9) . .
N3 C24 H24 117.5 . .
C23 C24 H24 117.5 . .
N4 C28 C29 125.7(7) . .
N4 C28 H28 117.1 . .
C29 C28 H28 117.1 . .
O6 N5 O7 121.0(9) . .
O6 N5 O5 121.0(8) . .
O7 N5 O5 118.0(7) . .
O6 N5 Nd1 176.3(6) . .
O7 N5 Nd1 57.8(4) . .
O5 N5 Nd1 60.4(4) . .
O9 N6 O8 122.1(8) . .
O9 N6 O10 120.8(9) . .
O8 N6 O10 117.1(8) . .
O9 N6 Nd1 177.0(7) . .
O8 N6 Nd1 60.7(5) . .
O10 N6 Nd1 56.4(5) . .
O12 N7 O11 121.5(8) . .
O12 N7 O13 121.8(9) . .
O11 N7 O13 116.7(7) . .
O12 N7 Nd1 176.8(7) . .
O11 N7 Nd1 58.1(4) . .
O13 N7 Nd1 58.7(4) . .
C1 O1 Nd1 148.0(7) . .
C18 O3 Nd1 150.1(6) . .
C34 O4 Nd1 151.4(6) . 2_665
N5 O5 Nd1 94.8(5) . .
N5 O7 Nd1 97.8(5) . .
N6 O8 Nd1 94.3(5) . .
N6 O10 Nd1 98.4(6) . .
N7 O11 Nd1 97.4(5) . .
N7 O13 Nd1 96.6(5) . .
Cl2 C35 Cl1 114.9(9) . .
Cl2 C35 H35A 108.6 . .
Cl1 C35 H35A 108.6 . .
Cl2 C35 H35B 108.6 . .
Cl1 C35 H35B 108.5 . .
H35A C35 H35B 107.5 . .
C36 O14 H114 91.0 . .
O14 C36 H36A 110.4 . .
O14 C36 H36B 108.0 . .
H36A C36 H36B 109.5 . .
O14 C36 H36C 110.1 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.303(12) .
C1 C2 1.397(14) .
C1 C6 1.402(15) .
C2 C3 1.377(18) .
C2 H2 0.9300 .
C3 C4 1.37(2) .
C3 H3 0.9300 .
C4 C5 1.33(2) .
C4 H4 0.9300 .
C5 C6 1.427(17) .
C5 H5 0.9300 .
C6 C7 1.412(16) .
N1 C7 1.299(14) .
N1 C8 1.506(14) .
N1 H103 0.8600 .
C8 C9 1.513(15) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.543(16) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.447(15) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
N2 C11 1.237(14) .
N2 H104 0.8600 .
C12 C13 1.386(18) .
C12 C17 1.402(17) .
C12 C11 1.473(17) .
C13 C14 1.36(2) .
C13 H13 0.9300 .
C14 C15 1.38(2) .
C14 H14 0.9300 .
C15 C16 1.37(2) .
C15 H15 0.9300 .
C16 C17 1.381(19) .
C16 H16 0.9300 .
C17 O2 1.313(15) .
C18 O3 1.307(11) .
C18 C19 1.393(13) .
C18 C23 1.421(11) .
C19 C20 1.388(13) .
C19 H19 0.9300 .
C20 C21 1.397(15) .
C20 H20 0.9300 .
C21 C22 1.338(16) .
C21 H21 0.9300 .
C22 C23 1.418(13) .
C22 H22 0.9300 .
C23 C24 1.421(13) .
N3 C24 1.290(11) .
N3 C25 1.451(11) .
N3 H101 0.8600 .
C25 C26 1.525(12) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.529(13) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 N4 1.454(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
N4 C28 1.296(10) .
N4 H102 0.8600 .
C29 C28 1.407(11) .
C29 C34 1.420(11) .
C29 C30 1.422(12) .
C30 C31 1.351(13) .
C30 H30 0.9300 .
C31 C32 1.390(13) .
C31 H31 0.9300 .
C32 C33 1.381(12) .
C32 H32 0.9300 .
C33 C34 1.417(12) .
C33 H33 0.9300 .
C34 O4 1.298(9) .
Nd1 O1 2.305(7) .
Nd1 O4 2.317(5) 2_665
Nd1 O3 2.336(5) .
Nd1 O10 2.497(7) .
Nd1 O7 2.569(6) .
Nd1 O11 2.576(6) .
Nd1 O13 2.587(6) .
Nd1 O8 2.594(6) .
Nd1 O5 2.625(6) .
Nd1 N6 2.965(9) .
Nd1 N5 3.008(8) .
Nd1 N7 3.009(7) .
C7 H7 0.9300 .
C11 H11 0.9300 .
C24 H24 0.9300 .
C28 H28 0.9300 .
N5 O6 1.231(9) .
N5 O7 1.254(9) .
N5 O5 1.267(10) .
N6 O9 1.212(10) .
N6 O8 1.255(10) .
N6 O10 1.275(9) .
N7 O12 1.216(9) .
N7 O11 1.259(10) .
N7 O13 1.268(9) .
O4 Nd1 2.317(5) 2_665
C35 Cl2 1.652(14) .
C35 Cl1 1.707(16) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
O14 C36 1.470(10) .
O14 H114 0.8629 .
C36 H36A 0.9600 .
C36 H36B 0.9600 .
C36 H36C 0.9600 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H103 O1 0.86 1.98 2.639(11) 133.2 .
N1 H103 O5 0.86 2.45 3.210(13) 147.0 .
N2 H104 O2 0.86 1.94 2.599(16) 133.0 .
N3 H101 O3 0.86 2.01 2.672(9) 133.1 .
N3 H101 O7 0.86 2.39 3.019(9) 130.6 .
N4 H102 O4 0.86 2.03 2.677(8) 131.5 .
N4 H102 O3 0.86 2.58 3.325(9) 144.8 2_665
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139159477
