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#$Date: 2023-05-04 10:38:24 +0300 (Thu, 04 May 2023) $
#$Revision: 282982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107123.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_8107123
loop_
_publ_author_name
'Zhang, Fang'
'Huang, Fang'
'Zhang, Zhaoqun'
'Lu, Yanhua'
'Chen, Qifan'
'Liu, Fei'
_publ_section_title
;
 Crystal structure of
 hexaaqua-bis(3-(3-pyridin-4-yl-[1,2,4]oxadiazol-5-yl)
 propionato-κ3O,O′:O′)-bis(3-(3-pyridin-4-yl-[1,2,4]oxadiazol-5-yl)propionato-\kO)-bis(3-(3-pyridin-4-yl-[1,2,4]oxadiazol-5-yl)propionato-κ2O,O′)dineodymium(III)
 octahydrate, C60H76N18O32Nd2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1135
_journal_page_last               1137
_journal_paper_doi               10.1515/ncrs-2016-0091
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety
;
 'C60 H60 N18 Nd2 O24, 8(H2 O)'
;
_chemical_formula_sum            'C60 H76 N18 Nd2 O32'
_chemical_formula_weight         1849.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.609(5)
_cell_length_b                   31.215(5)
_cell_length_c                   12.407(4)
_cell_measurement_reflns_used    4433
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4799
_cell_measurement_theta_min      3.1846
_cell_volume                     3676(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13629
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    1.498
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             1876.0
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.166
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.287
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6487
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0450
_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)+(0.0222P)²+5.1068P] where P=(Fo²+2Fc²)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                5973
_reflns_number_total             6487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0091_suppl.cif
_cod_data_source_block           exp_266_109
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107123
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6989(6) -0.3015(2) 0.8046(6) 0.0537(17) Uani 1 1 d . . .
H1 H 0.7121 -0.3142 0.8766 0.064 Uiso 1 1 calc R . .
C2 C 0.7100(6) -0.25793(19) 0.8025(5) 0.0420(14) Uani 1 1 d . . .
H2 H 0.7324 -0.2418 0.8717 0.050 Uiso 1 1 calc R . .
C3 C 0.6514(6) -0.30765(19) 0.6084(6) 0.0500(15) Uani 1 1 d . . .
H3 H 0.6330 -0.3246 0.5413 0.060 Uiso 1 1 calc R . .
C4 C 0.6572(5) -0.26392(18) 0.5964(5) 0.0378(13) Uani 1 1 d . . .
H4 H 0.6410 -0.2519 0.5228 0.045 Uiso 1 1 calc R . .
C5 C 0.6872(5) -0.23834(17) 0.6953(4) 0.0295(11) Uani 1 1 d . . .
C6 C 0.6912(5) -0.19162(16) 0.6839(4) 0.0261(11) Uani 1 1 d . . .
C7 C 0.6769(5) -0.13177(17) 0.6036(4) 0.0279(11) Uani 1 1 d . . .
C8 C 0.6543(6) -0.09452(16) 0.5250(4) 0.0335(12) Uani 1 1 d . . .
H8A H 0.5542 -0.0884 0.4843 0.040 Uiso 1 1 calc R . .
H8B H 0.6837 -0.1020 0.4637 0.040 Uiso 1 1 calc R . .
C9 C 0.7319(6) -0.05405(17) 0.5889(4) 0.0336(12) Uani 1 1 d . . .
H9A H 0.7222 -0.0329 0.5285 0.040 Uiso 1 1 calc R . .
H9B H 0.8313 -0.0607 0.6337 0.040 Uiso 1 1 calc R . .
C10 C 0.6811(5) -0.03434(15) 0.6752(4) 0.0249(10) Uani 1 1 d . . .
C11 C 0.6490(5) 0.31857(17) 1.1899(4) 0.0315(12) Uani 1 1 d . . .
H11 H 0.6382 0.3305 1.1177 0.038 Uiso 1 1 calc R . .
C12 C 0.6351(5) 0.27499(16) 1.1953(4) 0.0287(11) Uani 1 1 d . . .
H12 H 0.6147 0.2582 1.1276 0.034 Uiso 1 1 calc R . .
C13 C 0.6945(5) 0.32589(16) 1.3869(4) 0.0319(12) Uani 1 1 d . . .
H13 H 0.7151 0.3433 1.4536 0.038 Uiso 1 1 calc R . .
C14 C 0.6836(5) 0.28278(16) 1.3997(4) 0.0283(11) Uani 1 1 d . . .
H14 H 0.6975 0.2714 1.4735 0.034 Uiso 1 1 calc R . .
C15 C 0.6517(5) 0.25618(15) 1.3013(4) 0.0233(10) Uani 1 1 d . . .
C16 C 0.6345(5) 0.21016(15) 1.3103(4) 0.0233(10) Uani 1 1 d . . .
C17 C 0.6016(5) 0.14545(15) 1.2637(4) 0.0257(10) Uani 1 1 d . . .
C18 C 0.5777(6) 0.10179(17) 1.2121(5) 0.0372(13) Uani 1 1 d . . .
H18A H 0.4968 0.0894 1.2173 0.045 Uiso 1 1 calc R . .
H18B H 0.6590 0.0842 1.2597 0.045 Uiso 1 1 calc R . .
C19 C 0.5524(5) 0.10103(16) 1.0812(4) 0.0309(11) Uani 1 1 d . . .
H19A H 0.4539 0.0946 1.0307 0.037 Uiso 1 1 calc R . .
H19B H 0.5706 0.1294 1.0597 0.037 Uiso 1 1 calc R . .
C20 C 0.6406(5) 0.06936(14) 1.0536(4) 0.0223(10) Uani 1 1 d . . .
C21 C 0.9737(6) 0.34149(19) 0.9283(5) 0.0437(14) Uani 1 1 d . . .
H21 H 0.9798 0.3498 1.0025 0.052 Uiso 1 1 calc R . .
C22 C 0.9799(5) 0.29829(17) 0.9076(4) 0.0340(12) Uani 1 1 d . . .
H22 H 0.9888 0.2782 0.9660 0.041 Uiso 1 1 calc R . .
C23 C 0.9544(6) 0.35950(18) 0.7443(5) 0.0379(13) Uani 1 1 d . . .
H23 H 0.9465 0.3803 0.6879 0.046 Uiso 1 1 calc R . .
C24 C 0.9606(5) 0.31704(17) 0.7158(4) 0.0325(12) Uani 1 1 d . . .
H24 H 0.9567 0.3097 0.6417 0.039 Uiso 1 1 calc R . .
C25 C 0.9728(5) 0.28547(16) 0.7988(4) 0.0270(11) Uani 1 1 d . . .
C26 C 0.9764(5) 0.23998(15) 0.7714(4) 0.0251(10) Uani 1 1 d . . .
C27 C 1.0004(5) 0.17382(17) 0.7904(4) 0.0310(11) Uani 1 1 d . . .
C28 C 1.0293(6) 0.12750(17) 0.8235(5) 0.0391(13) Uani 1 1 d . . .
H28A H 1.1126 0.1189 0.8153 0.047 Uiso 1 1 calc R . .
H28B H 0.9508 0.1106 0.7671 0.047 Uiso 1 1 calc R . .
C29 C 1.0518(5) 0.11743(16) 0.9495(4) 0.0316(11) Uani 1 1 d . . .
H29A H 0.9647 0.1218 0.9556 0.038 Uiso 1 1 calc R . .
H29B H 1.1226 0.1364 1.0062 0.038 Uiso 1 1 calc R . .
C30 C 1.0989(5) 0.07160(15) 0.9794(4) 0.0237(10) Uani 1 1 d . . .
N1 N 0.9594(5) 0.37206(15) 0.8487(4) 0.0417(11) Uani 1 1 d . . .
N2 N 0.9447(5) 0.22736(14) 0.6624(4) 0.0401(11) Uani 1 1 d . . .
N3 N 1.0112(4) 0.20736(14) 0.8551(4) 0.0325(10) Uani 1 1 d . . .
N4 N 0.6704(5) -0.32720(17) 0.7097(5) 0.0527(13) Uani 1 1 d . . .
N5 N 0.6687(4) -0.17186(13) 0.5772(3) 0.0287(9) Uani 1 1 d . . .
N6 N 0.7137(5) -0.16545(15) 0.7718(4) 0.0372(11) Uani 1 1 d . . .
N7 N 0.6772(4) 0.34472(13) 1.2838(4) 0.0325(10) Uani 1 1 d . . .
N8 N 0.6414(4) 0.19246(13) 1.4078(4) 0.0314(10) Uani 1 1 d . . .
N9 N 0.6092(4) 0.18162(13) 1.2172(3) 0.0275(9) Uani 1 1 d . . .
Nd1 Nd 0.78621(2) 0.016123(7) 0.95239(2) 0.01792(9) Uani 1 1 d D . .
O1 O 0.6433(3) 0.03073(10) 1.0808(3) 0.0235(7) Uani 1 1 d . . .
O2 O 0.7080(4) 0.08311(11) 0.9994(3) 0.0337(8) Uani 1 1 d . . .
O3 O 0.7747(3) -0.01963(11) 0.7726(3) 0.0268(7) Uani 1 1 d . . .
O4 O 0.5524(3) -0.03387(12) 0.6455(3) 0.0358(9) Uani 1 1 d . . .
O5 O 1.0151(3) 0.04437(10) 0.9874(3) 0.0258(7) Uani 1 1 d . . .
O6 O 0.9420(3) 0.02067(12) 1.1728(3) 0.0359(9) Uani 1 1 d D . .
H602 H 0.9292 0.0025 1.2169 0.043 Uiso 1 1 d RD . .
H601 H 1.0310 0.0230 1.1986 0.043 Uiso 1 1 d RD . .
O7 O 0.7809(3) -0.06107(11) 1.0058(3) 0.0322(8) Uani 1 1 d . . .
O8 O 0.5322(3) 0.00401(10) 0.8326(3) 0.0269(7) Uani 1 1 d . . .
H801 H 0.5052 -0.0014 0.7580 0.032 Uiso 1 1 d R . .
H802 H 0.4721 -0.0071 0.8522 0.032 Uiso 1 1 d R . .
O9 O 0.7208(4) 0.06714(11) 0.7830(3) 0.0334(8) Uani 1 1 d . . .
H901 H 0.7079 0.0937 0.7867 0.040 Uiso 1 1 d R . .
H902 H 0.7140 0.0576 0.7207 0.040 Uiso 1 1 d R . .
O10 O 0.9605(4) 0.18269(12) 0.6738(3) 0.0443(10) Uani 1 1 d . . .
O11 O 0.6200(4) 0.14871(11) 1.3781(3) 0.0330(8) Uani 1 1 d . . .
O12 O 0.7056(4) -0.12473(11) 0.7207(3) 0.0359(8) Uani 1 1 d . . .
O2W O 0.2986(4) -0.05661(14) 0.4456(3) 0.0492(10) Uiso 1 1 d . . .
H201 H 0.3658 -0.0503 0.5136 0.059 Uiso 1 1 d R . .
H202 H 0.2824 -0.0833 0.4458 0.059 Uiso 1 1 d R . .
O1W O 0.6578(4) -0.08209(15) 0.2532(4) 0.0589(11) Uiso 1 1 d . . .
H101 H 0.5918 -0.0652 0.2097 0.071 Uiso 1 1 d R . .
H102 H 0.6350 -0.1071 0.2243 0.071 Uiso 1 1 d R . .
O4W O 1.1023(4) -0.05369(14) 1.5509(3) 0.0519(10) Uiso 1 1 d . . .
H401 H 1.1069 -0.0311 1.6048 0.062 Uiso 1 1 d R . .
H402 H 1.0675 -0.0723 1.5899 0.062 Uiso 1 1 d R . .
O3W O 1.1177(4) 0.02561(14) 1.6642(4) 0.0571(11) Uiso 1 1 d D . .
H302 H 1.0697 0.0384 1.6663 0.069 Uiso 1 1 d RD . .
H301 H 1.2036 0.0445 1.7044 0.069 Uiso 1 1 d RD . .
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'
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'
H H 0.0000 0.0000 '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
N4 C1 C2 124.5(6) . .
N4 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C1 C2 C5 118.6(6) . .
C1 C2 H2 120.7 . .
C5 C2 H2 120.7 . .
N4 C3 C4 124.1(6) . .
N4 C3 H3 117.9 . .
C4 C3 H3 117.9 . .
C5 C4 C3 118.9(5) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C2 118.1(5) . .
C4 C5 C6 119.7(5) . .
C2 C5 C6 122.1(5) . .
N6 C6 N5 114.4(4) . .
N6 C6 C5 123.2(4) . .
N5 C6 C5 122.4(4) . .
N5 C7 O12 112.7(4) . .
N5 C7 C8 129.0(4) . .
O12 C7 C8 118.3(4) . .
C7 C8 C9 114.9(4) . .
C7 C8 H8A 108.5 . .
C9 C8 H8A 108.5 . .
C7 C8 H8B 108.5 . .
C9 C8 H8B 108.5 . .
H8A C8 H8B 107.5 . .
C8 C9 C10 114.9(4) . .
C8 C9 H9A 108.5 . .
C10 C9 H9A 108.5 . .
C8 C9 H9B 108.5 . .
C10 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
O4 C10 O3 124.7(4) . .
O4 C10 C9 118.8(4) . .
O3 C10 C9 116.5(4) . .
N7 C11 C12 123.2(5) . .
N7 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C11 C12 C15 119.9(5) . .
C11 C12 H12 120.1 . .
C15 C12 H12 120.1 . .
N7 C13 C14 124.0(5) . .
N7 C13 H13 118.0 . .
C14 C13 H13 118.0 . .
C13 C14 C15 119.2(4) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C12 C15 C14 117.5(4) . .
C12 C15 C16 121.7(4) . .
C14 C15 C16 120.8(4) . .
N8 C16 N9 114.3(4) . .
N8 C16 C15 122.1(4) . .
N9 C16 C15 123.6(4) . .
N9 C17 O11 113.4(4) . .
N9 C17 C18 130.3(4) . .
O11 C17 C18 116.3(4) . .
C17 C18 C19 113.0(4) . .
C17 C18 H18A 109.0 . .
C19 C18 H18A 109.0 . .
C17 C18 H18B 109.0 . .
C19 C18 H18B 109.0 . .
H18A C18 H18B 107.8 . .
C20 C19 C18 115.0(4) . .
C20 C19 H19A 108.5 . .
C18 C19 H19A 108.5 . .
C20 C19 H19B 108.5 . .
C18 C19 H19B 108.5 . .
H19A C19 H19B 107.5 . .
O1 C20 O2 121.6(4) . .
O1 C20 C19 121.1(4) . .
O2 C20 C19 117.3(4) . .
O1 C20 Nd1 67.2(2) . .
O2 C20 Nd1 54.9(2) . .
C19 C20 Nd1 168.4(3) . .
N1 C21 C22 124.1(5) . .
N1 C21 H21 117.9 . .
C22 C21 H21 117.9 . .
C25 C22 C21 118.7(5) . .
C25 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
N1 C23 C24 123.1(5) . .
N1 C23 H23 118.5 . .
C24 C23 H23 118.5 . .
C23 C24 C25 119.3(5) . .
C23 C24 H24 120.3 . .
C25 C24 H24 120.3 . .
C22 C25 C24 117.8(5) . .
C22 C25 C26 120.9(4) . .
C24 C25 C26 121.3(4) . .
N2 C26 N3 114.6(4) . .
N2 C26 C25 120.9(4) . .
N3 C26 C25 124.5(4) . .
N3 C27 O10 113.6(4) . .
N3 C27 C28 131.4(5) . .
O10 C27 C28 115.0(4) . .
C27 C28 C29 113.9(4) . .
C27 C28 H28A 108.8 . .
C29 C28 H28A 108.8 . .
C27 C28 H28B 108.8 . .
C29 C28 H28B 108.8 . .
H28A C28 H28B 107.7 . .
C28 C29 C30 109.6(4) . .
C28 C29 H29A 109.8 . .
C30 C29 H29A 109.8 . .
C28 C29 H29B 109.8 . .
C30 C29 H29B 109.8 . .
H29A C29 H29B 108.2 . .
O7 C30 O5 121.2(4) 3_757 .
O7 C30 C29 119.4(4) 3_757 .
O5 C30 C29 119.3(4) . .
O7 C30 Nd1 56.8(2) 3_757 3_757
O5 C30 Nd1 64.6(2) . 3_757
C29 C30 Nd1 175.7(3) . 3_757
C23 N1 C21 116.9(5) . .
C26 N2 O10 103.4(4) . .
C27 N3 C26 102.2(4) . .
C3 N4 C1 115.8(5) . .
C7 N5 C6 103.2(4) . .
C6 N6 O12 103.8(4) . .
C11 N7 C13 116.3(4) . .
C16 N8 O11 103.5(3) . .
C17 N9 C16 102.6(4) . .
O2 Nd1 O5 93.80(11) . .
O2 Nd1 O3 137.07(11) . .
O5 Nd1 O3 88.13(11) . .
O2 Nd1 O8 82.94(11) . .
O5 Nd1 O8 154.33(10) . .
O3 Nd1 O8 77.52(11) . .
O2 Nd1 O9 69.63(11) . .
O5 Nd1 O9 78.30(11) . .
O3 Nd1 O9 68.84(11) . .
O8 Nd1 O9 76.69(11) . .
O2 Nd1 O6 79.41(12) . .
O5 Nd1 O6 70.33(11) . .
O3 Nd1 O6 139.97(11) . .
O8 Nd1 O6 133.16(11) . .
O9 Nd1 O6 133.84(12) . .
O2 Nd1 O7 135.86(10) . .
O5 Nd1 O7 116.09(10) . .
O3 Nd1 O7 78.75(11) . .
O8 Nd1 O7 82.18(11) . .
O9 Nd1 O7 144.29(11) . .
O6 Nd1 O7 81.17(12) . .
O2 Nd1 O5 148.90(11) . 3_757
O5 Nd1 O5 66.87(12) . 3_757
O3 Nd1 O5 69.21(10) . 3_757
O8 Nd1 O5 125.07(10) . 3_757
O9 Nd1 O5 125.32(10) . 3_757
O6 Nd1 O5 71.33(11) . 3_757
O7 Nd1 O5 49.88(10) . 3_757
O2 Nd1 O1 50.46(10) . .
O5 Nd1 O1 128.02(10) . .
O3 Nd1 O1 143.80(10) . .
O8 Nd1 O1 68.12(10) . .
O9 Nd1 O1 112.09(10) . .
O6 Nd1 O1 67.16(11) . .
O7 Nd1 O1 85.46(10) . .
O5 Nd1 O1 122.51(9) 3_757 .
O2 Nd1 C20 25.18(11) . .
O5 Nd1 C20 113.34(12) . .
O3 Nd1 C20 146.52(11) . .
O8 Nd1 C20 72.45(11) . .
O9 Nd1 C20 89.85(12) . .
O6 Nd1 C20 73.31(12) . .
O7 Nd1 C20 110.85(12) . .
O5 Nd1 C20 141.88(11) 3_757 .
O1 Nd1 C20 25.40(11) . .
O2 Nd1 C30 150.79(11) . 3_757
O5 Nd1 C30 91.93(12) . 3_757
O3 Nd1 C30 71.69(12) . 3_757
O8 Nd1 C30 103.33(12) . 3_757
O9 Nd1 C30 139.52(11) . 3_757
O6 Nd1 C30 75.65(12) . 3_757
O7 Nd1 C30 24.61(11) . 3_757
O5 Nd1 C30 25.29(10) 3_757 3_757
O1 Nd1 C30 104.87(11) . 3_757
C20 Nd1 C30 129.39(12) . 3_757
C20 O1 Nd1 87.4(3) . .
C20 O2 Nd1 100.0(3) . .
C10 O3 Nd1 137.6(3) . .
C30 O5 Nd1 155.4(3) . .
C30 O5 Nd1 90.1(3) . 3_757
Nd1 O5 Nd1 113.13(12) . 3_757
Nd1 O6 H602 117.2 . .
Nd1 O6 H601 119.8 . .
H602 O6 H601 106.6 . .
C30 O7 Nd1 98.6(3) 3_757 .
Nd1 O8 H801 115.6 . .
Nd1 O8 H802 130.5 . .
H801 O8 H802 107.4 . .
Nd1 O9 H901 125.2 . .
Nd1 O9 H902 116.7 . .
H901 O9 H902 118.0 . .
C27 O10 N2 106.2(4) . .
C17 O11 N8 106.2(3) . .
C7 O12 N6 105.9(4) . .
H201 O2W H202 107.8 . .
H101 O1W H102 107.8 . .
H401 O4W H402 90.2 . .
H302 O3W H301 99.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N4 1.342(8) .
C1 C2 1.367(8) .
C1 H1 0.9300 .
C2 C5 1.384(7) .
C2 H2 0.9300 .
C3 N4 1.330(8) .
C3 C4 1.377(8) .
C3 H3 0.9300 .
C4 C5 1.376(7) .
C4 H4 0.9300 .
C5 C6 1.468(7) .
C6 N6 1.297(6) .
C6 N5 1.380(6) .
C7 N5 1.286(6) .
C7 O12 1.362(5) .
C7 C8 1.467(7) .
C8 C9 1.523(7) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.527(6) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O4 1.246(6) .
C10 O3 1.259(5) .
C11 N7 1.342(6) .
C11 C12 1.373(7) .
C11 H11 0.9300 .
C12 C15 1.378(6) .
C12 H12 0.9300 .
C13 N7 1.344(6) .
C13 C14 1.366(7) .
C13 H13 0.9300 .
C14 C15 1.388(6) .
C14 H14 0.9300 .
C15 C16 1.458(6) .
C16 N8 1.302(6) .
C16 N9 1.387(6) .
C17 N9 1.287(6) .
C17 O11 1.347(5) .
C17 C18 1.479(7) .
C18 C19 1.523(6) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.502(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O1 1.249(5) .
C20 O2 1.256(5) .
C20 Nd1 2.909(4) .
C21 N1 1.332(7) .
C21 C22 1.380(8) .
C21 H21 0.9300 .
C22 C25 1.377(7) .
C22 H22 0.9300 .
C23 N1 1.332(7) .
C23 C24 1.381(7) .
C23 H23 0.9300 .
C24 C25 1.390(7) .
C24 H24 0.9300 .
C25 C26 1.465(7) .
C26 N2 1.301(6) .
C26 N3 1.381(6) .
C27 N3 1.292(6) .
C27 O10 1.342(6) .
C27 C28 1.497(7) .
C28 C29 1.505(7) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.506(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O7 1.248(5) 3_757
C30 O5 1.266(5) .
C30 Nd1 2.963(5) 3_757
N2 O10 1.404(5) .
N6 O12 1.406(5) .
N8 O11 1.406(5) .
Nd1 O2 2.415(3) .
Nd1 O5 2.434(3) .
Nd1 O3 2.448(3) .
Nd1 O8 2.457(3) .
Nd1 O9 2.476(3) .
Nd1 O6 2.488(3) .
Nd1 O7 2.506(3) .
Nd1 O5 2.676(3) 3_757
Nd1 O1 2.683(3) .
Nd1 C30 2.963(5) 3_757
O5 Nd1 2.676(3) 3_757
O6 H602 0.8399 .
O6 H601 0.8540 .
O7 C30 1.248(5) 3_757
O8 H801 0.8538 .
O8 H802 0.8497 .
O9 H901 0.8463 .
O9 H902 0.8014 .
O2W H201 0.8493 .
O2W H202 0.8497 .
O1W H101 0.8503 .
O1W H102 0.8488 .
O4W H401 0.9589 .
O4W H402 0.9310 .
O3W H302 0.6559 .
O3W H301 1.0099 .
