#------------------------------------------------------------------------------
#$Date: 2020-09-23 00:57:31 +0300 (Wed, 23 Sep 2020) $
#$Revision: 256625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/80/4518076.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_4518076
loop_
_publ_author_name
'Cole, Bren E.'
'Cheisson, Thibault'
'Nelson, Joshua J. M.'
'Higgins, Robert F.'
'Gau, Michael R.'
'Carroll, Patrick J.'
'Schelter, Eric J.'
_publ_section_title
;
 Understanding Molecular Factors That Determine Performance in the Rare
 Earth (TriNOx) Separations System
;
_journal_name_full               'ACS Sustainable Chemistry & Engineering'
_journal_paper_doi               10.1021/acssuschemeng.0c03974
_journal_year                    2020
_chemical_formula_moiety
'C55 H65 N4 Nd O4, 1.75(C4 H8 O), 0.25(C5 H12)'
_chemical_formula_sum            'C63.25 H82 N4 Nd O5.75'
_chemical_formula_weight         1134.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-12-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                103.709(3)
_cell_angle_beta                 100.401(3)
_cell_angle_gamma                105.739(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8699(8)
_cell_length_b                   14.7597(12)
_cell_length_c                   22.1202(18)
_cell_measurement_reflns_used    9611
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.524
_cell_measurement_theta_min      3.030
_cell_volume                     2908.1(4)
_computing_cell_refinement       'SAINT V8.38A (2016)'
_computing_data_collection       'Bruker APEX3 v2016.1-0'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2012)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'CMOS area detector'
_diffrn_measurement_device_type  'Bruker D8QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0327
_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       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            85313
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.547
_diffrn_reflns_theta_min         2.875
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2016/2'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_description       block
_exptl_crystal_F_000             1191
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.831
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         13377
_refine_ls_number_restraints     444
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0387P)²+5.3296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                12014
_reflns_number_total             13377
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            sc0c03974_si_002.cif
_cod_data_source_block           40306
_cod_database_code               4518076
_shelx_shelxl_version_number     2018/3
loop_
_space_group_symop_operation_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
Nd1 Nd 0.56063(2) 0.22297(2) 0.84294(2) 0.01066(5) Uani 1 1 d . . . . .
O1 O 0.47677(19) 0.28244(14) 0.92835(8) 0.0127(4) Uani 1 1 d . . . . .
O2 O 0.4793(2) 0.05418(14) 0.80781(9) 0.0149(4) Uani 1 1 d . . . . .
O3 O 0.8003(2) 0.30647(14) 0.85969(9) 0.0144(4) Uani 1 1 d . . . . .
O4 O 0.7032(2) 0.17072(14) 0.92894(9) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.3458(2) 0.26162(16) 0.87827(10) 0.0119(4) Uani 1 1 d . . . . .
N2 N 0.4740(2) 0.06937(16) 0.74556(10) 0.0121(4) Uani 1 1 d . . . . .
N3 N 0.7464(2) 0.37390(16) 0.83275(10) 0.0123(4) Uani 1 1 d . . . . .
N4 N 0.4142(2) 0.27156(16) 0.73810(10) 0.0110(4) Uani 1 1 d . . . . .
C1 C 0.2780(3) 0.2894(2) 0.75025(12) 0.0130(5) Uani 1 1 d . . . . .
H1a H 0.210255 0.227316 0.751870 0.016 Uiso 1 1 calc R . . . .
H1b H 0.230164 0.307412 0.713692 0.016 Uiso 1 1 calc R . . . .
C2 C 0.3045(3) 0.36992(19) 0.81209(12) 0.0120(5) Uani 1 1 d . . . . .
C3 C 0.3045(3) 0.4631(2) 0.80837(13) 0.0130(5) Uani 1 1 d . . . . .
H3 H 0.281148 0.471996 0.767054 0.016 Uiso 1 1 calc R . . . .
C4 C 0.3374(3) 0.5438(2) 0.86305(13) 0.0138(5) Uani 1 1 d . . . . .
C5 C 0.3683(3) 0.5279(2) 0.92321(13) 0.0139(5) Uani 1 1 d . . . . .
H5 H 0.390304 0.581079 0.961372 0.017 Uiso 1 1 calc R . . . .
C6 C 0.3670(3) 0.4357(2) 0.92783(13) 0.0136(5) Uani 1 1 d . . . . .
H6 H 0.388356 0.426706 0.969189 0.016 Uiso 1 1 calc R . . . .
C7 C 0.3351(3) 0.35607(19) 0.87295(13) 0.0119(5) Uani 1 1 d . . . . .
C8 C 0.3445(3) 0.6432(2) 0.85770(13) 0.0159(5) Uani 1 1 d . . . . .
C9 C 0.2593(4) 0.6552(2) 0.80462(15) 0.0255(7) Uani 1 1 d . . . . .
H9 H 0.192103 0.598647 0.771755 0.031 Uiso 1 1 calc R . . . .
C10 C 0.2715(4) 0.7492(3) 0.79910(17) 0.0318(8) Uani 1 1 d . . . . .
H10 H 0.212829 0.755909 0.762417 0.038 Uiso 1 1 calc R . . . .
C11 C 0.3675(4) 0.8324(2) 0.84625(16) 0.0266(7) Uani 1 1 d . . . . .
H11 H 0.376983 0.896232 0.842034 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4500(4) 0.8211(2) 0.89993(16) 0.0273(7) Uani 1 1 d . . . . .
H12 H 0.515105 0.877927 0.933194 0.033 Uiso 1 1 calc R . . . .
C13 C 0.4389(3) 0.7277(2) 0.90587(15) 0.0225(6) Uani 1 1 d . . . . .
H13 H 0.496236 0.721611 0.943124 0.027 Uiso 1 1 calc R . . . .
C14 C 0.2180(3) 0.1962(2) 0.89360(13) 0.0157(5) Uani 1 1 d . . . . .
C15 C 0.0838(3) 0.1647(2) 0.83697(16) 0.0265(7) Uani 1 1 d . . . . .
H15a H 0.064998 0.223421 0.829309 0.040 Uiso 1 1 calc GR . . . .
H15b H -0.000808 0.124318 0.846969 0.040 Uiso 1 1 calc GR . . . .
H15c H 0.101045 0.126050 0.798282 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.1864(4) 0.2484(2) 0.95519(16) 0.0257(7) Uani 1 1 d . . . . .
H16a H 0.276366 0.276687 0.990220 0.039 Uiso 1 1 calc GR . . . .
H16b H 0.113282 0.200719 0.966873 0.039 Uiso 1 1 calc GR . . . .
H16c H 0.149225 0.301198 0.947999 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.2556(3) 0.1049(2) 0.90105(15) 0.0206(6) Uani 1 1 d . . . . .
H17a H 0.281806 0.074253 0.862462 0.031 Uiso 1 1 calc GR . . . .
H17b H 0.170988 0.057590 0.906555 0.031 Uiso 1 1 calc GR . . . .
H17c H 0.338105 0.124296 0.938927 0.031 Uiso 1 1 calc GR . . . .
C18 C 0.3714(3) 0.1924(2) 0.67529(12) 0.0139(5) Uani 1 1 d . . . . .
H18a H 0.460833 0.183698 0.664285 0.017 Uiso 1 1 calc R . . . .
H18b H 0.321157 0.214207 0.641328 0.017 Uiso 1 1 calc R . . . .
C19 C 0.2729(3) 0.0939(2) 0.67478(12) 0.0134(5) Uani 1 1 d . . . . .
C20 C 0.1279(3) 0.0587(2) 0.63829(13) 0.0161(5) Uani 1 1 d . . . . .
H20 H 0.094603 0.097551 0.614262 0.019 Uiso 1 1 calc R . . . .
C21 C 0.0299(3) -0.0313(2) 0.63574(13) 0.0169(6) Uani 1 1 d . . . . .
C22 C 0.0798(3) -0.0835(2) 0.67489(14) 0.0199(6) Uani 1 1 d . . . . .
H22 H 0.014540 -0.143129 0.676292 0.024 Uiso 1 1 calc R . . . .
C23 C 0.2233(3) -0.0496(2) 0.71167(13) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.254233 -0.085585 0.738636 0.020 Uiso 1 1 calc R . . . .
C24 C 0.3227(3) 0.03640(19) 0.70967(12) 0.0126(5) Uani 1 1 d . . . . .
C25 C -0.1211(3) -0.0718(2) 0.59188(13) 0.0203(6) Uani 1 1 d . . . . .
C26 C -0.1575(3) -0.0375(3) 0.54029(15) 0.0271(7) Uani 1 1 d . . . . .
H26 H -0.085260 0.012912 0.532811 0.033 Uiso 1 1 calc R . . . .
C27 C -0.2979(4) -0.0752(3) 0.49895(16) 0.0340(8) Uani 1 1 d . . . . .
H27 H -0.320692 -0.049186 0.464494 0.041 Uiso 1 1 calc R . . . .
C28 C -0.4025(4) -0.1493(3) 0.50784(16) 0.0347(8) Uani 1 1 d . . . . .
H28 H -0.497807 -0.175329 0.479518 0.042 Uiso 1 1 calc R . . . .
C29 C -0.3684(4) -0.1864(3) 0.55867(17) 0.0320(8) Uani 1 1 d . . . . .
H29 H -0.440593 -0.238410 0.564767 0.038 Uiso 1 1 calc DR . . . .
C30 C -0.2300(3) -0.1482(2) 0.60051(16) 0.0274(7) Uani 1 1 d . . . . .
H30 H -0.208430 -0.173722 0.635323 0.033 Uiso 1 1 calc R . . . .
C31 C 0.5682(3) 0.0180(2) 0.71339(13) 0.0146(5) Uani 1 1 d . . . . .
C32 C 0.5687(3) 0.0370(2) 0.64852(14) 0.0229(6) Uani 1 1 d . . . . .
H32a H 0.468414 0.013644 0.621481 0.034 Uiso 1 1 calc GR . . . .
H32b H 0.626160 0.001671 0.626998 0.034 Uiso 1 1 calc GR . . . .
H32c H 0.611995 0.107994 0.655452 0.034 Uiso 1 1 calc GR . . . .
C33 C 0.5156(3) -0.0927(2) 0.70470(15) 0.0217(6) Uani 1 1 d . . . . .
H33a H 0.501647 -0.103565 0.745484 0.032 Uiso 1 1 calc GR . . . .
H33b H 0.588496 -0.121300 0.691700 0.032 Uiso 1 1 calc GR . . . .
H33c H 0.422952 -0.124233 0.671332 0.032 Uiso 1 1 calc GR . . . .
C34 C 0.7229(3) 0.0648(2) 0.75741(15) 0.0226(6) Uani 1 1 d . . . . .
H34a H 0.754486 0.136356 0.764807 0.034 Uiso 1 1 calc GR . . . .
H34b H 0.788952 0.037059 0.736980 0.034 Uiso 1 1 calc GR . . . .
H34c H 0.724588 0.051033 0.798703 0.034 Uiso 1 1 calc GR . . . .
C35 C 0.5087(3) 0.36327(19) 0.72993(13) 0.0132(5) Uani 1 1 d . . . . .
H35a H 0.528833 0.419125 0.769099 0.016 Uiso 1 1 calc R . . . .
H35b H 0.455437 0.378041 0.693068 0.016 Uiso 1 1 calc R . . . .
C36 C 0.6514(3) 0.35494(19) 0.71838(13) 0.0140(5) Uani 1 1 d . . . . .
C37 C 0.6690(3) 0.3380(2) 0.65582(13) 0.0161(5) Uani 1 1 d . . . . .
H37 H 0.594653 0.339361 0.622450 0.019 Uiso 1 1 calc R . . . .
C38 C 0.7917(3) 0.3193(2) 0.64075(14) 0.0189(6) Uani 1 1 d . . . . .
C39 C 0.9000(3) 0.3186(2) 0.69066(14) 0.0213(6) Uani 1 1 d . . . . .
H39 H 0.983653 0.304338 0.681364 0.026 Uiso 1 1 calc R . . . .
C40 C 0.8879(3) 0.3382(2) 0.75340(14) 0.0177(6) Uani 1 1 d . . . . .
H40 H 0.963634 0.338503 0.786785 0.021 Uiso 1 1 calc R . . . .
C41 C 0.7644(3) 0.35774(19) 0.76793(13) 0.0133(5) Uani 1 1 d . . . . .
C42 C 0.8036(3) 0.2962(3) 0.57319(15) 0.0252(7) Uani 1 1 d . . . . .
C43 C 0.7653(5) 0.3478(3) 0.53329(19) 0.0477(11) Uani 1 1 d . . . . .
H43 H 0.728115 0.399290 0.548826 0.057 Uiso 1 1 calc DR . . . .
C44 C 0.7790(6) 0.3272(4) 0.4706(2) 0.0612(14) Uani 1 1 d . . . . .
H44 H 0.755125 0.366046 0.444311 0.073 Uiso 1 1 calc R . . . .
C45 C 0.8270(5) 0.2508(4) 0.44660(18) 0.0519(12) Uani 1 1 d . . . . .
H45 H 0.837808 0.236777 0.403885 0.062 Uiso 1 1 calc R . . . .
C46 C 0.8591(5) 0.1953(3) 0.4846(2) 0.0496(11) Uani 1 1 d . . . . .
H46 H 0.889130 0.140710 0.467759 0.060 Uiso 1 1 calc R . . . .
C47 C 0.8482(5) 0.2176(3) 0.54787(18) 0.0397(9) Uani 1 1 d . . . . .
H47 H 0.871725 0.178481 0.573962 0.048 Uiso 1 1 calc R . . . .
C48 C 0.8241(3) 0.4778(2) 0.87753(13) 0.0165(5) Uani 1 1 d . . . . .
C49 C 0.7612(4) 0.5495(2) 0.85224(16) 0.0277(7) Uani 1 1 d . . . . .
H49a H 0.767784 0.542780 0.807810 0.042 Uiso 1 1 calc GR . . . .
H49b H 0.816595 0.617276 0.879407 0.042 Uiso 1 1 calc GR . . . .
H49c H 0.658782 0.534481 0.853268 0.042 Uiso 1 1 calc GR . . . .
C50 C 0.9882(3) 0.5079(2) 0.88414(15) 0.0241(7) Uani 1 1 d . . . . .
H50a H 1.025510 0.457560 0.895950 0.036 Uiso 1 1 calc GR . . . .
H50b H 1.037356 0.571460 0.917713 0.036 Uiso 1 1 calc GR . . . .
H50c H 1.007003 0.513832 0.843002 0.036 Uiso 1 1 calc GR . . . .
C51 C 0.7946(3) 0.4789(2) 0.94292(14) 0.0213(6) Uani 1 1 d . . . . .
H51a H 0.689238 0.452794 0.937569 0.032 Uiso 1 1 calc GR . . . .
H51b H 0.833211 0.546745 0.971899 0.032 Uiso 1 1 calc GR . . . .
H51c H 0.842354 0.437705 0.961336 0.032 Uiso 1 1 calc GR . . . .
C52 C 0.8076(3) 0.2448(2) 0.98520(13) 0.0208(6) Uani 1 1 d . . . . .
H52a H 0.761085 0.289741 1.007197 0.025 Uiso 1 1 calc R . . . .
H52b H 0.890274 0.284354 0.972822 0.025 Uiso 1 1 calc R . . . .
C53 C 0.8606(3) 0.1892(3) 1.02946(15) 0.0274(7) Uani 1 1 d . . . . .
H53a H 0.821854 0.198255 1.067950 0.033 Uiso 1 1 calc R . . . .
H53b H 0.968456 0.212010 1.043613 0.033 Uiso 1 1 calc R . . . .
C54 C 0.8001(5) 0.0814(3) 0.9873(2) 0.0464(11) Uani 1 1 d . . . . .
H54a H 0.869863 0.063874 0.963535 0.056 Uiso 1 1 calc R . . . .
H54b H 0.776858 0.036068 1.013411 0.056 Uiso 1 1 calc R . . . .
C55 C 0.6631(4) 0.0784(2) 0.94170(16) 0.0300(7) Uani 1 1 d . . . . .
H55a H 0.634494 0.022850 0.901511 0.036 Uiso 1 1 calc R . . . .
H55b H 0.581141 0.071449 0.962195 0.036 Uiso 1 1 calc R . . . .
O5 O 0.8678(10) 0.7615(8) 0.7386(5) 0.154(3) Uani 0.75 1 d D U P A 1
C56 C 0.7228(11) 0.6987(7) 0.7309(5) 0.119(3) Uani 0.75 1 d D U P A 1
H56a H 0.722020 0.630795 0.728850 0.143 Uiso 0.75 1 calc R . P A 1
H56b H 0.656672 0.696142 0.690698 0.143 Uiso 0.75 1 calc R . P A 1
C57 C 0.6736(10) 0.7428(7) 0.7894(5) 0.106(2) Uani 0.75 1 d D U P A 1
H57a H 0.650246 0.693958 0.813148 0.127 Uiso 0.75 1 calc R . P A 1
H57b H 0.584394 0.758727 0.774981 0.127 Uiso 0.75 1 calc R . P A 1
C58 C 0.7951(12) 0.8371(9) 0.8344(5) 0.119(3) Uani 0.75 1 d D U P A 1
H58a H 0.813935 0.837251 0.879945 0.143 Uiso 0.75 1 calc R . P A 1
H58b H 0.773310 0.897688 0.831053 0.143 Uiso 0.75 1 calc R . P A 1
C59 C 0.9220(10) 0.8246(9) 0.8051(5) 0.126(3) Uani 0.75 1 d D U P A 1
H59a H 0.986102 0.890215 0.806758 0.152 Uiso 0.75 1 calc R . P A 1
H59b H 0.980765 0.795444 0.830844 0.152 Uiso 0.75 1 calc R . P A 1
O5* O 0.835(3) 0.7990(17) 0.7444(9) 0.101(4) Uani 0.25 1 d D U P B 2
C56* C 0.730(4) 0.741(2) 0.7697(13) 0.122(5) Uani 0.25 1 d D U P B 2
H56c H 0.742716 0.675233 0.764426 0.147 Uiso 0.25 1 calc R . P B 2
H56d H 0.630743 0.730407 0.744554 0.147 Uiso 0.25 1 calc R . P B 2
C57* C 0.746(4) 0.790(2) 0.8415(13) 0.126(6) Uani 0.25 1 d D U P B 2
H57c H 0.773140 0.748770 0.867986 0.151 Uiso 0.25 1 calc R . P B 2
H57d H 0.653728 0.799491 0.847986 0.151 Uiso 0.25 1 calc R . P B 2
C58* C 0.869(4) 0.890(2) 0.8599(11) 0.108(5) Uani 0.25 1 d D U P B 2
H58c H 0.829899 0.945984 0.868619 0.130 Uiso 0.25 1 calc R . P B 2
H58d H 0.946166 0.898949 0.898184 0.130 Uiso 0.25 1 calc R . P B 2
C59* C 0.927(3) 0.883(2) 0.7993(13) 0.121(5) Uani 0.25 1 d D U P B 2
H59c H 0.934250 0.944394 0.787232 0.145 Uiso 0.25 1 calc R . P B 2
H59d H 1.025792 0.878446 0.809760 0.145 Uiso 0.25 1 calc R . P B 2
O6 O 0.7863(11) 0.5592(8) 0.3900(5) 0.175(3) Uani 0.75 1 d D U P C 1
C60 C 0.6534(13) 0.4739(7) 0.3608(5) 0.129(3) Uani 0.75 1 d D U P C 1
H60a H 0.678163 0.412416 0.356507 0.155 Uiso 0.75 1 calc R . P C 1
H60b H 0.608399 0.474276 0.317121 0.155 Uiso 0.75 1 calc R . P C 1
C61 C 0.5464(13) 0.4760(8) 0.4013(6) 0.144(3) Uani 0.75 1 d D U P C 1
H61a H 0.449618 0.468795 0.374854 0.173 Uiso 0.75 1 calc R . P C 1
H61b H 0.535639 0.422218 0.421490 0.173 Uiso 0.75 1 calc R . P C 1
C62 C 0.6097(15) 0.5732(10) 0.4507(7) 0.168(4) Uani 0.75 1 d D U P C 1
H62a H 0.618849 0.564966 0.494191 0.201 Uiso 0.75 1 calc R . P C 1
H62b H 0.545509 0.613460 0.445199 0.201 Uiso 0.75 1 calc R . P C 1
C63 C 0.7576(15) 0.6243(9) 0.4437(7) 0.164(4) Uani 0.75 1 d D U P C 1
H63a H 0.759904 0.687426 0.435081 0.197 Uiso 0.75 1 calc R . P C 1
H63b H 0.833233 0.638701 0.483960 0.197 Uiso 0.75 1 calc R . P C 1
C64 C 0.919(3) 0.6175(17) 0.6781(11) 0.138(10) Uani 0.25 1 d . U P D 2
H64a H 0.884888 0.616472 0.716926 0.207 Uiso 0.25 1 calc R . P D 2
H64b H 0.959702 0.563913 0.667103 0.207 Uiso 0.25 1 calc R . P D 2
H64c H 0.994602 0.680968 0.686053 0.207 Uiso 0.25 1 calc R . P D 2
C65 C 0.791(2) 0.6035(10) 0.6221(10) 0.125(6) Uani 0.25 1 d G U P D 2
H65a H 0.749264 0.656903 0.634032 0.150 Uiso 0.25 1 calc R . P D 2
H65b H 0.714388 0.539926 0.615094 0.150 Uiso 0.25 1 calc DR . P D 2
C66 C 0.834(2) 0.6040(9) 0.5590(10) 0.138(6) Uani 0.25 1 d G U P D 2
H66a H 0.876279 0.550561 0.547193 0.166 Uiso 0.25 1 calc DR . P D 2
H66b H 0.911192 0.667489 0.566134 0.166 Uiso 0.25 1 calc R . P D 2
C67 C 0.707(3) 0.5900(16) 0.5025(9) 0.150(5) Uani 0.25 1 d G U P D 2
H67a H 0.630179 0.526474 0.495161 0.180 Uiso 0.25 1 calc R . P D 2
H67b H 0.665036 0.643448 0.514140 0.180 Uiso 0.25 1 calc DR . P D 2
C68 C 0.752(4) 0.591(2) 0.4397(10) 0.174(7) Uani 0.25 1 d G U P D 2
H68a H 0.666223 0.581603 0.405557 0.260 Uiso 0.25 1 calc R . P D 2
H68b H 0.826168 0.654129 0.446212 0.260 Uiso 0.25 1 calc R . P D 2
H68c H 0.791287 0.537073 0.427219 0.260 Uiso 0.25 1 calc R . P D 2
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'
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
_geom_angle_publ_flag
O1 Nd1 O2 111.66(7) . . ?
O1 Nd1 O4 80.12(7) . . ?
O1 Nd1 N1 34.40(6) . . ?
O1 Nd1 N2 136.72(7) . . ?
O1 Nd1 N3 105.26(7) . . ?
O1 Nd1 N4 105.56(6) . . ?
O2 Nd1 O4 74.59(6) . . ?
O2 Nd1 N1 102.43(7) . . ?
O2 Nd1 N2 34.16(6) . . ?
O2 Nd1 N3 142.17(7) . . ?
O2 Nd1 N4 102.59(6) . . ?
O3 Nd1 O1 110.90(7) . . ?
O3 Nd1 O2 119.60(7) . . ?
O3 Nd1 O4 72.77(7) . . ?
O3 Nd1 N1 136.03(7) . . ?
O3 Nd1 N2 111.00(7) . . ?
O3 Nd1 N3 34.12(7) . . ?
O3 Nd1 N4 104.98(6) . . ?
O4 Nd1 N3 104.65(7) . . ?
O4 Nd1 N4 174.31(6) . . ?
N1 Nd1 O4 109.64(7) . . ?
N1 Nd1 N2 111.07(7) . . ?
N1 Nd1 N3 112.81(7) . . ?
N1 Nd1 N4 75.67(6) . . ?
N2 Nd1 O4 102.41(7) . . ?
N2 Nd1 N3 115.39(7) . . ?
N2 Nd1 N4 73.32(6) . . ?
N3 Nd1 N4 74.43(7) . . ?
N1 O1 Nd1 82.86(12) . . ?
N2 O2 Nd1 82.83(12) . . ?
N3 O3 Nd1 84.10(12) . . ?
C52 O4 Nd1 119.89(16) . . ?
C55 O4 Nd1 127.29(17) . . ?
C55 O4 C52 109.4(2) . . ?
O1 N1 Nd1 62.74(11) . . ?
O1 N1 C7 107.28(19) . . ?
O1 N1 C14 108.80(19) . . ?
C7 N1 Nd1 113.40(15) . . ?
C7 N1 C14 115.9(2) . . ?
C14 N1 Nd1 129.92(16) . . ?
O2 N2 Nd1 63.01(11) . . ?
O2 N2 C24 108.17(19) . . ?
O2 N2 C31 108.91(19) . . ?
C24 N2 Nd1 117.15(16) . . ?
C24 N2 C31 114.8(2) . . ?
C31 N2 Nd1 127.12(16) . . ?
O3 N3 Nd1 61.78(11) . . ?
O3 N3 C41 107.45(19) . . ?
O3 N3 C48 108.78(19) . . ?
C41 N3 Nd1 111.45(15) . . ?
C41 N3 C48 115.1(2) . . ?
C48 N3 Nd1 132.90(16) . . ?
C1 N4 Nd1 110.30(15) . . ?
C18 N4 Nd1 113.19(15) . . ?
C18 N4 C1 107.3(2) . . ?
C18 N4 C35 107.2(2) . . ?
C35 N4 Nd1 110.79(15) . . ?
C35 N4 C1 107.8(2) . . ?
N4 C1 C2 113.5(2) . . ?
C3 C2 C1 118.5(2) . . ?
C3 C2 C7 118.8(2) . . ?
C7 C2 C1 122.7(2) . . ?
C4 C3 C2 122.6(2) . . ?
C3 C4 C5 117.4(2) . . ?
C3 C4 C8 121.4(2) . . ?
C5 C4 C8 121.2(2) . . ?
C6 C5 C4 120.9(2) . . ?
C5 C6 C7 121.2(2) . . ?
C2 C7 N1 119.8(2) . . ?
C6 C7 N1 120.8(2) . . ?
C6 C7 C2 119.2(2) . . ?
C9 C8 C4 121.5(3) . . ?
C9 C8 C13 118.1(3) . . ?
C13 C8 C4 120.4(3) . . ?
C8 C9 C10 120.8(3) . . ?
C11 C10 C9 120.8(3) . . ?
C10 C11 C12 118.7(3) . . ?
C11 C12 C13 121.0(3) . . ?
C12 C13 C8 120.6(3) . . ?
N1 C14 C15 108.6(2) . . ?
N1 C14 C16 112.2(2) . . ?
N1 C14 C17 107.3(2) . . ?
C15 C14 C16 109.5(3) . . ?
C15 C14 C17 109.2(2) . . ?
C16 C14 C17 110.0(2) . . ?
N4 C18 C19 114.2(2) . . ?
C20 C19 C18 119.2(2) . . ?
C20 C19 C24 118.9(3) . . ?
C24 C19 C18 121.9(2) . . ?
C19 C20 C21 122.6(3) . . ?
C20 C21 C22 117.2(3) . . ?
C20 C21 C25 121.7(3) . . ?
C22 C21 C25 121.1(3) . . ?
C23 C22 C21 121.0(3) . . ?
C22 C23 C24 121.0(3) . . ?
C19 C24 N2 119.8(2) . . ?
C23 C24 N2 121.1(2) . . ?
C23 C24 C19 119.0(2) . . ?
C26 C25 C21 121.2(3) . . ?
C26 C25 C30 117.6(3) . . ?
C30 C25 C21 121.2(3) . . ?
C25 C26 C27 121.6(3) . . ?
C28 C27 C26 120.2(3) . . ?
C27 C28 C29 119.5(3) . . ?
C30 C29 C28 120.6(3) . . ?
C29 C30 C25 120.6(3) . . ?
N2 C31 C32 109.5(2) . . ?
N2 C31 C33 111.6(2) . . ?
N2 C31 C34 106.7(2) . . ?
C32 C31 C33 110.6(2) . . ?
C34 C31 C32 108.7(2) . . ?
C34 C31 C33 109.6(2) . . ?
N4 C35 C36 112.8(2) . . ?
C37 C36 C35 119.4(2) . . ?
C37 C36 C41 118.6(2) . . ?
C41 C36 C35 121.9(2) . . ?
C38 C37 C36 122.2(3) . . ?
C37 C38 C39 117.9(3) . . ?
C37 C38 C42 121.0(3) . . ?
C39 C38 C42 121.1(3) . . ?
C40 C39 C38 121.2(3) . . ?
C39 C40 C41 120.3(3) . . ?
C36 C41 N3 119.0(2) . . ?
C40 C41 N3 121.1(2) . . ?
C40 C41 C36 119.7(2) . . ?
C43 C42 C38 121.9(3) . . ?
C43 C42 C47 117.7(3) . . ?
C47 C42 C38 120.3(3) . . ?
C42 C43 C44 121.8(4) . . ?
C45 C44 C43 119.9(4) . . ?
C46 C45 C44 119.3(4) . . ?
C45 C46 C47 120.6(4) . . ?
C42 C47 C46 120.6(4) . . ?
N3 C48 C49 109.6(2) . . ?
N3 C48 C50 111.1(2) . . ?
N3 C48 C51 107.0(2) . . ?
C49 C48 C50 110.2(3) . . ?
C51 C48 C49 108.9(3) . . ?
C51 C48 C50 109.9(2) . . ?
O4 C52 C53 106.4(2) . . ?
C52 C53 C54 103.8(2) . . ?
C55 C54 C53 102.4(3) . . ?
O4 C55 C54 104.0(3) . . ?
C56 O5 C59 107.5(7) . . ?
O5 C56 C57 106.8(7) . . ?
C56 C57 C58 110.2(7) . . ?
C57 C58 C59 98.7(7) . . ?
O5 C59 C58 111.1(7) . . ?
C56* O5* C59* 105.1(9) . . ?
O5* C56* C57* 112.6(9) . . ?
C56* C57* C58* 105.1(9) . . ?
C59* C58* C57* 102.7(9) . . ?
O5* C59* C58* 113.5(10) . . ?
C60 O6 C63 106.6(7) . . ?
O6 C60 C61 110.7(7) . . ?
C62 C61 C60 104.7(7) . . ?
C61 C62 C63 108.9(8) . . ?
O6 C63 C62 108.4(8) . . ?
C64 C65 C66 113.2 . . ?
C65 C66 C67 113.8 . . ?
C68 C67 C66 113.3 . . ?
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
Nd1 O1 2.2798(18) . ?
Nd1 O2 2.2863(19) . ?
Nd1 O3 2.2666(19) . ?
Nd1 O4 2.5516(19) . ?
Nd1 N1 2.545(2) . ?
Nd1 N2 2.546(2) . ?
Nd1 N3 2.559(2) . ?
Nd1 N4 2.850(2) . ?
O1 N1 1.449(3) . ?
O2 N2 1.441(3) . ?
O3 N3 1.443(3) . ?
O4 C52 1.445(3) . ?
O4 C55 1.423(4) . ?
N1 C7 1.456(3) . ?
N1 C14 1.512(3) . ?
N2 C24 1.446(3) . ?
N2 C31 1.520(3) . ?
N3 C41 1.448(3) . ?
N3 C48 1.513(3) . ?
N4 C1 1.495(3) . ?
N4 C18 1.492(3) . ?
N4 C35 1.492(3) . ?
C1 C2 1.511(3) . ?
C2 C3 1.398(4) . ?
C2 C7 1.401(4) . ?
C3 C4 1.397(4) . ?
C4 C5 1.399(4) . ?
C4 C8 1.484(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.393(4) . ?
C8 C9 1.392(4) . ?
C8 C13 1.393(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.378(5) . ?
C11 C12 1.385(5) . ?
C12 C13 1.392(4) . ?
C14 C15 1.527(4) . ?
C14 C16 1.527(4) . ?
C14 C17 1.529(4) . ?
C18 C19 1.511(4) . ?
C19 C20 1.396(4) . ?
C19 C24 1.399(4) . ?
C20 C21 1.396(4) . ?
C21 C22 1.399(4) . ?
C21 C25 1.497(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.394(4) . ?
C25 C26 1.383(5) . ?
C25 C30 1.408(5) . ?
C26 C27 1.396(5) . ?
C27 C28 1.365(5) . ?
C28 C29 1.390(5) . ?
C29 C30 1.385(5) . ?
C31 C32 1.526(4) . ?
C31 C33 1.527(4) . ?
C31 C34 1.526(4) . ?
C35 C36 1.508(4) . ?
C36 C37 1.398(4) . ?
C36 C41 1.400(4) . ?
C37 C38 1.392(4) . ?
C38 C39 1.396(4) . ?
C38 C42 1.486(4) . ?
C39 C40 1.383(4) . ?
C40 C41 1.399(4) . ?
C42 C43 1.362(5) . ?
C42 C47 1.383(5) . ?
C43 C44 1.388(5) . ?
C44 C45 1.369(6) . ?
C45 C46 1.361(6) . ?
C46 C47 1.390(5) . ?
C48 C49 1.527(4) . ?
C48 C50 1.528(4) . ?
C48 C51 1.523(4) . ?
C52 C53 1.527(4) . ?
C53 C54 1.530(5) . ?
C54 C55 1.517(5) . ?
O5 C56 1.434(8) . ?
O5 C59 1.453(8) . ?
C56 C57 1.527(8) . ?
C57 C58 1.541(9) . ?
C58 C59 1.545(8) . ?
O5* C56* 1.440(10) . ?
O5* C59* 1.454(10) . ?
C56* C57* 1.541(10) . ?
C57* C58* 1.548(10) . ?
C58* C59* 1.540(10) . ?
O6 C60 1.461(8) . ?
O6 C63 1.462(8) . ?
C60 C61 1.505(8) . ?
C61 C62 1.472(9) . ?
C62 C63 1.504(9) . ?
C64 C65 1.5308 . ?
C65 C66 1.5330 . ?
C66 C67 1.5339 . ?
C67 C68 1.5317 . ?
