#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:47:39 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296490 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/95/7249514.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_7249514
loop_
_publ_author_name
'Kamin, Ashlyn A.'
'Brannan, E. J.'
'Snook, Kathleen M.'
'Krajewski, Sebastian'
'Gannon, Paige M.'
'Kaminsky, Werner'
'Xiao, Dianne J.'
_publ_section_title
;
 Solvation and oxidation effects on the crystal structure and morphology
 of tetraoxolene-based materials
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6396
_journal_page_last               6402
_journal_paper_doi               10.1039/D4CE00921E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C27 H31 N4 Nd O10'
_chemical_formula_sum            'C27 H31 N4 Nd O10'
_chemical_formula_weight         715.8
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-06-05T12:24:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-09-10 deposited with the CCDC.	2024-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                93.854(8)
_cell_angle_beta                 113.574(8)
_cell_angle_gamma                91.387(8)
_cell_formula_units_Z            2
_cell_length_a                   10.4589(17)
_cell_length_b                   12.0484(19)
_cell_length_c                   12.740(2)
_cell_measurement_reflns_used    9629
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.78
_cell_measurement_theta_min      2.33
_cell_measurement_wavelength     0.71073
_cell_volume                     1465.8(4)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_UB_11      0.103767
_diffrn_orient_matrix_UB_12      -0.000739
_diffrn_orient_matrix_UB_13      0.041661
_diffrn_orient_matrix_UB_21      0.004949
_diffrn_orient_matrix_UB_22      -0.044639
_diffrn_orient_matrix_UB_23      -0.067212
_diffrn_orient_matrix_UB_31      0.011145
_diffrn_orient_matrix_UB_32      0.070345
_diffrn_orient_matrix_UB_33      -0.033669
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.029
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84305
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.805
_diffrn_reflns_theta_min         1.697
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2012/1 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             722
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: dimethylformamide'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     390
_refine_ls_number_reflns         11769
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0163P)²+0.6474P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0457
_reflns_Friedel_coverage         0
_reflns_number_gt                11087
_reflns_number_total             11769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00921e2.cif
_cod_data_source_block           Nd(Ph2dhbq)2(DMF)3(NO3)
_cod_depositor_comments
'Adding full bibliography for 7249512--7249515.cif.'
_cod_database_code               7249514
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.947
_shelx_shelxl_version_number     2019/3
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.60733(11) 0.45592(9) 0.09307(9) 0.01027(18) Uani 1 1 d . . . . .
C2 C 0.64738(11) 0.54776(10) 0.04917(9) 0.01067(18) Uani 1 1 d . . . . .
C3 C 0.54466(11) 0.59143(9) -0.04594(9) 0.01025(18) Uani 1 1 d . . . . .
C4 C 0.79337(11) 0.59632(10) 0.10281(10) 0.01215(19) Uani 1 1 d . . . . .
C5 C 0.85774(12) 0.62028(11) 0.22222(10) 0.0154(2) Uani 1 1 d . . . . .
H5 H 0.808713 0.602728 0.268201 0.019 Uiso 1 1 calc R U . . .
C6 C 0.99284(13) 0.66957(11) 0.27453(11) 0.0193(2) Uani 1 1 d . . . . .
H6 H 1.034926 0.685764 0.355546 0.023 Uiso 1 1 calc R U . . .
C7 C 1.06591(13) 0.69500(12) 0.20824(13) 0.0220(3) Uani 1 1 d . . . . .
H7 H 1.157553 0.729265 0.243522 0.026 Uiso 1 1 calc R U . . .
C8 C 1.00376(14) 0.66987(13) 0.08968(13) 0.0232(3) Uani 1 1 d . . . . .
H8 H 1.053746 0.686254 0.044108 0.028 Uiso 1 1 calc R U . . .
C9 C 0.86867(13) 0.62084(11) 0.03746(11) 0.0173(2) Uani 1 1 d . . . . .
H9 H 0.827427 0.603934 -0.043474 0.021 Uiso 1 1 calc R U . . .
C10 C 0.53194(11) 0.48801(9) 0.40230(9) 0.01017(17) Uani 1 1 d . . . . .
C11 C 0.47038(11) 0.58793(9) 0.41602(9) 0.00997(17) Uani 1 1 d . . . . .
C12 C 0.43099(11) 0.59901(9) 0.50935(9) 0.00990(17) Uani 1 1 d . . . . .
C13 C 0.44535(11) 0.67502(10) 0.33469(9) 0.01085(18) Uani 1 1 d . . . . .
C14 C 0.46717(12) 0.78789(10) 0.37572(10) 0.0141(2) Uani 1 1 d . . . . .
H14 H 0.498512 0.807578 0.45588 0.017 Uiso 1 1 calc R U . . .
C15 C 0.44370(13) 0.87128(11) 0.30105(11) 0.0178(2) Uani 1 1 d . . . . .
H15 H 0.457972 0.947278 0.330297 0.021 Uiso 1 1 calc R U . . .
C16 C 0.39925(13) 0.84384(11) 0.18330(11) 0.0180(2) Uani 1 1 d . . . . .
H16 H 0.38323 0.900772 0.132091 0.022 Uiso 1 1 calc R U . . .
C17 C 0.37864(13) 0.73238(11) 0.14160(10) 0.0171(2) Uani 1 1 d . . . . .
H17 H 0.348843 0.713139 0.061499 0.02 Uiso 1 1 calc R U . . .
C18 C 0.40126(12) 0.64877(11) 0.21619(10) 0.0142(2) Uani 1 1 d . . . . .
H18 H 0.386657 0.57292 0.186432 0.017 Uiso 1 1 calc R U . . .
C19 C 0.94275(12) 0.32626(11) 0.31568(11) 0.0172(2) Uani 1 1 d . . . . .
H19 H 0.902508 0.304983 0.235477 0.021 Uiso 1 1 calc R U . . .
C20 C 1.13735(15) 0.41302(16) 0.48038(14) 0.0319(3) Uani 1 1 d . . . . .
H20A H 1.159018 0.493571 0.489126 0.048 Uiso 1 1 calc R U . . .
H20B H 1.224053 0.374505 0.515087 0.048 Uiso 1 1 calc R U . . .
H20C H 1.075478 0.396052 0.518802 0.048 Uiso 1 1 calc R U . . .
C21 C 1.14150(16) 0.40080(15) 0.28622(16) 0.0298(3) Uani 1 1 d . . . . .
H21A H 1.229483 0.363032 0.311473 0.045 Uiso 1 1 calc R U . . .
H21B H 1.161229 0.481415 0.2918 0.045 Uiso 1 1 calc R U . . .
H21C H 1.082717 0.374619 0.206318 0.045 Uiso 1 1 calc R U . . .
C22 C 0.75004(14) 0.07660(12) 0.47292(11) 0.0197(2) Uani 1 1 d . . . . .
H22 H 0.743415 0.127561 0.530524 0.024 Uiso 1 1 calc R U . . .
C23 C 0.82626(18) -0.09974(14) 0.42278(16) 0.0321(3) Uani 1 1 d . . . . .
H23A H 0.759173 -0.163094 0.408246 0.048 Uiso 1 1 calc R U . . .
H23B H 0.921427 -0.125529 0.453845 0.048 Uiso 1 1 calc R U . . .
H23C H 0.808562 -0.066021 0.350701 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8445(8) -0.0571(6) 0.6177(4) 0.0405(11) Uani 0.663(14) 1 d D U P A 1
H24A H 0.942848 -0.07518 0.651173 0.061 Uiso 0.663(14) 1 calc R U P A 1
H24B H 0.785152 -0.123836 0.610472 0.061 Uiso 0.663(14) 1 calc R U P A 1
H24C H 0.828087 0.001248 0.667611 0.061 Uiso 0.663(14) 1 calc R U P A 1
N2 N 0.81089(14) -0.01780(12) 0.50491(11) 0.0266(3) Uani 1 1 d D U . . .
C24A C 0.8868(13) -0.0255(11) 0.6325(8) 0.0405(11) Uani 0.337(14) 1 d D . P A 2
H24D H 0.854873 -0.094163 0.653854 0.061 Uiso 0.337(14) 1 calc R U P A 2
H24E H 0.867256 0.038911 0.673876 0.061 Uiso 0.337(14) 1 calc R U P A 2
H24F H 0.987493 -0.026122 0.652576 0.061 Uiso 0.337(14) 1 calc R U P A 2
C25 C 0.68390(12) 0.05573(10) 0.13491(10) 0.0148(2) Uani 1 1 d . . . . .
H25 H 0.613233 0.0191 0.15114 0.018 Uiso 1 1 calc R U . . .
C26 C 0.87665(15) 0.04148(14) 0.07571(13) 0.0248(3) Uani 1 1 d . . . . .
H26A H 0.857049 0.020558 -0.005151 0.037 Uiso 1 1 calc R U . . .
H26B H 0.966535 0.013531 0.124626 0.037 Uiso 1 1 calc R U . . .
H26C H 0.880548 0.12282 0.088733 0.037 Uiso 1 1 calc R U . . .
C27 C 0.75150(16) -0.12806(12) 0.09842(12) 0.0243(3) Uani 1 1 d . . . . .
H27A H 0.837121 -0.156367 0.154069 0.036 Uiso 1 1 calc R U . . .
H27B H 0.735055 -0.159573 0.020861 0.036 Uiso 1 1 calc R U . . .
H27C H 0.672275 -0.149657 0.116687 0.036 Uiso 1 1 calc R U . . .
N1 N 1.06858(11) 0.37593(10) 0.35934(10) 0.0194(2) Uani 1 1 d . . . . .
N3 N 0.76646(11) -0.00676(9) 0.10382(9) 0.01637(19) Uani 1 1 d . . . . .
N4 N 0.33966(11) 0.15276(10) 0.21536(9) 0.01575(18) Uani 1 1 d . U . . .
Nd1 Nd 0.61585(2) 0.27379(2) 0.27455(2) 0.00843(2) Uani 1 1 d . . . . .
O1 O 0.69197(8) 0.40419(7) 0.17211(7) 0.01222(14) Uani 1 1 d . . . . .
O2 O 0.56620(9) 0.67031(7) -0.09790(7) 0.01309(15) Uani 1 1 d . . . . .
O3 O 0.56379(9) 0.46343(7) 0.31864(7) 0.01344(15) Uani 1 1 d . . . . .
O4 O 0.36244(9) 0.67737(7) 0.52780(7) 0.01219(15) Uani 1 1 d . . . . .
O5 O 0.87256(9) 0.30512(9) 0.37178(8) 0.01769(17) Uani 1 1 d . . . . .
O6 O 0.70159(10) 0.10230(8) 0.37317(8) 0.01749(17) Uani 1 1 d . . . . .
O7 O 0.69203(10) 0.15980(8) 0.14455(8) 0.01628(16) Uani 1 1 d . . . . .
O8 O 0.38782(10) 0.22938(9) 0.29712(8) 0.01937(18) Uani 1 1 d . U . . .
O9 O 0.42419(9) 0.11531(8) 0.17489(8) 0.01560(16) Uani 1 1 d . U . . .
O10 O 0.21744(10) 0.11749(11) 0.17765(10) 0.0296(2) 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 0 '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 0.006 '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
_geom_angle_publ_flag
O1 C1 C2 123.33(10) . . ?
O1 C1 C3 114.50(10) . 2_665 ?
C2 C1 C3 122.15(10) . 2_665 ?
C1 C2 C3 117.44(10) . . ?
C1 C2 C4 120.50(10) . . ?
C3 C2 C4 122.06(10) . . ?
O2 C3 C2 124.75(10) . . ?
O2 C3 C1 114.98(9) . 2_665 ?
C2 C3 C1 120.27(10) . 2_665 ?
C9 C4 C5 118.41(11) . . ?
C9 C4 C2 121.93(10) . . ?
C5 C4 C2 119.65(11) . . ?
C6 C5 C4 120.91(12) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 120.06(12) . . ?
C7 C6 H6 120 . . ?
C5 C6 H6 120 . . ?
C6 C7 C8 119.49(12) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 120.41(13) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.70(12) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
O3 C10 C11 123.49(11) . . ?
O3 C10 C12 114.09(10) . 2_666 ?
C11 C10 C12 122.40(10) . 2_666 ?
C12 C11 C10 116.50(10) . . ?
C12 C11 C13 121.76(10) . . ?
C10 C11 C13 121.73(10) . . ?
O4 C12 C11 124.83(11) . . ?
O4 C12 C10 114.37(10) . 2_666 ?
C11 C12 C10 120.79(10) . 2_666 ?
C18 C13 C14 118.04(11) . . ?
C18 C13 C11 122.01(10) . . ?
C14 C13 C11 119.95(10) . . ?
C15 C14 C13 121.06(11) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.21(12) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 119.34(12) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.52(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.81(11) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
O5 C19 N1 124.79(12) . . ?
O5 C19 H19 117.6 . . ?
N1 C19 H19 117.6 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 N2 123.99(13) . . ?
O6 C22 H22 118 . . ?
N2 C22 H22 118 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 N2 C23 121.60(13) . . ?
C22 N2 C24 123.6(3) . . ?
C23 N2 C24 113.9(3) . . ?
C22 N2 C24A 116.1(5) . . ?
C23 N2 C24A 121.3(5) . . ?
N2 C24A H24D 109.5 . . ?
N2 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
N2 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O7 C25 N3 124.57(12) . . ?
O7 C25 H25 117.7 . . ?
N3 C25 H25 117.7 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 N1 C20 121.52(12) . . ?
C19 N1 C21 121.05(13) . . ?
C20 N1 C21 117.37(12) . . ?
C25 N3 C26 121.85(12) . . ?
C25 N3 C27 120.53(12) . . ?
C26 N3 C27 117.61(11) . . ?
O10 N4 O9 121.84(11) . . ?
O10 N4 O8 121.48(11) . . ?
O9 N4 O8 116.67(10) . . ?
O10 N4 Nd1 168.53(10) . . ?
O9 N4 Nd1 59.72(6) . . ?
O8 N4 Nd1 58.30(6) . . ?
O1 Nd1 O3 69.41(3) . . ?
O1 Nd1 O2 64.38(3) . 2_665 ?
O3 Nd1 O2 73.63(3) . 2_665 ?
O1 Nd1 O7 74.11(3) . . ?
O3 Nd1 O7 142.90(3) . . ?
O2 Nd1 O7 84.93(3) 2_665 . ?
O1 Nd1 O4 121.31(3) . 2_666 ?
O3 Nd1 O4 63.15(3) . 2_666 ?
O2 Nd1 O4 126.46(3) 2_665 2_666 ?
O7 Nd1 O4 148.12(3) . 2_666 ?
O1 Nd1 O5 71.34(3) . . ?
O3 Nd1 O5 95.56(3) . . ?
O2 Nd1 O5 135.47(3) 2_665 . ?
O7 Nd1 O5 78.72(3) . . ?
O4 Nd1 O5 80.73(3) 2_666 . ?
O1 Nd1 O6 137.15(3) . . ?
O3 Nd1 O6 139.54(3) . . ?
O2 Nd1 O6 139.72(3) 2_665 . ?
O7 Nd1 O6 74.66(3) . . ?
O4 Nd1 O6 76.49(3) 2_666 . ?
O5 Nd1 O6 74.37(3) . . ?
O1 Nd1 O8 135.59(3) . . ?
O3 Nd1 O8 81.39(3) . . ?
O2 Nd1 O8 75.91(3) 2_665 . ?
O7 Nd1 O8 122.76(3) . . ?
O4 Nd1 O8 68.06(3) 2_666 . ?
O5 Nd1 O8 146.50(3) . . ?
O6 Nd1 O8 86.39(3) . . ?
O1 Nd1 O9 123.91(3) . . ?
O3 Nd1 O9 123.08(3) . . ?
O2 Nd1 O9 68.45(3) 2_665 . ?
O7 Nd1 O9 73.21(3) . . ?
O4 Nd1 O9 110.41(3) 2_666 . ?
O5 Nd1 O9 141.01(3) . . ?
O6 Nd1 O9 72.49(3) . . ?
O8 Nd1 O9 49.55(3) . . ?
O1 Nd1 N4 131.40(3) . . ?
O3 Nd1 N4 100.94(3) . . ?
O2 Nd1 N4 67.21(3) 2_665 . ?
O7 Nd1 N4 97.98(3) . . ?
O4 Nd1 N4 90.85(3) 2_666 . ?
O5 Nd1 N4 155.66(3) . . ?
O6 Nd1 N4 81.48(3) . . ?
O8 Nd1 N4 25.00(3) . . ?
O9 Nd1 N4 24.94(3) . . ?
C1 O1 Nd1 122.36(7) . . ?
C3 O2 Nd1 121.59(7) . 2_665 ?
C10 O3 Nd1 121.64(8) . . ?
C12 O4 Nd1 119.22(7) . 2_666 ?
C19 O5 Nd1 120.44(8) . . ?
C22 O6 Nd1 136.37(9) . . ?
C25 O7 Nd1 123.79(8) . . ?
N4 O8 Nd1 96.71(7) . . ?
N4 O9 Nd1 95.35(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.2586(13) . ?
C1 C2 1.4003(16) . ?
C1 C3 1.5360(16) 2_665 ?
C2 C3 1.4039(15) . ?
C2 C4 1.4863(16) . ?
C3 O2 1.2592(14) . ?
C4 C9 1.3953(17) . ?
C4 C5 1.4011(16) . ?
C5 C6 1.3951(17) . ?
C5 H5 0.95 . ?
C6 C7 1.389(2) . ?
C6 H6 0.95 . ?
C7 C8 1.392(2) . ?
C7 H7 0.95 . ?
C8 C9 1.3939(18) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 O3 1.2573(13) . ?
C10 C11 1.4119(15) . ?
C10 C12 1.5315(16) 2_666 ?
C11 C12 1.4051(15) . ?
C11 C13 1.4785(16) . ?
C12 O4 1.2643(13) . ?
C13 C18 1.4013(16) . ?
C13 C14 1.4031(17) . ?
C14 C15 1.3886(18) . ?
C14 H14 0.95 . ?
C15 C16 1.3943(19) . ?
C15 H15 0.95 . ?
C16 C17 1.3894(19) . ?
C16 H16 0.95 . ?
C17 C18 1.3907(18) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 O5 1.2449(16) . ?
C19 N1 1.3157(16) . ?
C19 H19 0.95 . ?
C20 N1 1.449(2) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 N1 1.461(2) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 O6 1.2300(16) . ?
C22 N2 1.3246(18) . ?
C22 H22 0.95 . ?
C23 N2 1.449(2) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 N2 1.452(4) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
N2 C24A 1.507(9) . ?
C24A H24D 0.98 . ?
C24A H24E 0.98 . ?
C24A H24F 0.98 . ?
C25 O7 1.2491(15) . ?
C25 N3 1.3168(15) . ?
C25 H25 0.95 . ?
C26 N3 1.4561(19) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 N3 1.4601(18) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
N4 O10 1.2250(14) . ?
N4 O9 1.2664(14) . ?
N4 O8 1.2725(14) . ?
N4 Nd1 2.9909(11) . ?
Nd1 O1 2.4190(9) . ?
Nd1 O3 2.4423(9) . ?
Nd1 O2 2.4458(9) 2_665 ?
Nd1 O7 2.4631(9) . ?
Nd1 O4 2.4648(9) 2_666 ?
Nd1 O5 2.4725(10) . ?
Nd1 O6 2.4878(10) . ?
Nd1 O8 2.5621(10) . ?
Nd1 O9 2.5941(10) . ?
