#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:45:29 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252778 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704123.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_7704123
loop_
_publ_author_name
'Navarro, Yolanda'
'Guedes, Guilherme P.'
'Cano, Joan'
'Ocón, Pilar'
'Iglesias, María José'
'Lloret, Francisco'
'López-Ortiz, Fernando'
_publ_section_title
;
 Synthesis, structural characterization and electrochemical and magnetic
 studies of M(hfac)₂ (M = CuII, CoII) and
 Nd(hfac)₃ complexes of 4-amino-TEMPO.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6280
_journal_page_last               6294
_journal_paper_doi               10.1039/d0dt00541j
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C29 H23 F24 N2 Nd O9, C9 H20 N2 O, H2 O'
_chemical_formula_sum            'C38 H45 F24 N4 Nd O11'
_chemical_formula_weight         1333.99
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.118(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6805(5)
_cell_length_b                   11.8287(4)
_cell_length_c                   27.8879(11)
_cell_measurement_reflns_used    9274
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.25
_cell_measurement_theta_min      2.74
_cell_volume                     5312.1(3)
_computing_cell_refinement       'Bruker Smart (Bruker AXS, 2007)'
_computing_data_collection       'Bruker Smart (Bruker AXS, 2007)'
_computing_data_reduction        'Bruker Saint (Bruker AXS, 2007)'
_computing_molecular_graphics    'Mercury (Bruno, 2002)'
_computing_publication_material
'WinGX publication routines (Farrugia, 1999) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ-ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            101936
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.438
_diffrn_reflns_theta_min         3.283
_exptl_absorpt_coefficient_mu    8.752
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.3887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker Analytical X-ray Systems,Inc., Madison WI, 1997.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.413
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         10532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²+21.1565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9189
_reflns_number_total             10462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00541j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7704121--7704125.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704123
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.193
_shelx_estimated_absorpt_t_max   0.541
loop_
_space_group_symop_operation_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_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 0.33508(2) 0.19012(2) 0.10812(2) 0.01904(8) Uani 1 1 d . . . . .
O2 O 0.35079(19) 0.3902(3) 0.13212(12) 0.0280(7) Uani 1 1 d . . . . .
N2 N 0.3972(2) 0.3073(3) 0.04558(14) 0.0273(8) Uani 1 1 d . . . . .
H2A H 0.4276 0.3639 0.0637 0.033 Uiso 1 1 calc R U . . .
H2B H 0.4341 0.2607 0.0365 0.033 Uiso 1 1 calc R U . . .
O5 O 0.26289(18) 0.1398(3) 0.01962(11) 0.0265(7) Uani 1 1 d . . . . .
F6 F 0.2124(3) 0.1911(3) 0.25713(14) 0.0580(10) Uani 1 1 d . . . . .
O3 O 0.2840(2) 0.2246(3) 0.18520(12) 0.0298(7) Uani 1 1 d . . . . .
O4 O 0.40961(18) 0.0426(3) 0.07514(12) 0.0298(7) Uani 1 1 d . . . . .
O8 O 0.39274(19) 0.0510(3) 0.17453(12) 0.0323(7) Uani 1 1 d . . . . .
O6 O 0.23385(18) 0.0406(3) 0.10271(12) 0.0285(7) Uani 1 1 d . . . . .
O9 O 0.48494(18) 0.2180(3) 0.14065(13) 0.0324(8) Uani 1 1 d . . . . .
O1 O 0.2485(2) 0.5799(3) -0.11597(12) 0.0319(7) Uani 1 1 d . . . . .
F15 F 0.1668(3) -0.1579(3) 0.10970(18) 0.0762(12) Uani 1 1 d . . . . .
N1 N 0.2874(2) 0.5216(3) -0.07797(14) 0.0247(8) Uani 1 1 d . . . . .
F9 F 0.4623(3) -0.1851(4) 0.0845(2) 0.1010(19) Uani 1 1 d . . . . .
F7 F 0.5296(2) -0.0841(4) 0.0499(2) 0.0965(17) Uani 1 1 d . . . . .
F11 F 0.1687(3) -0.0566(3) -0.06625(14) 0.0769(13) Uani 1 1 d . . . . .
C22 C 0.2683(3) 0.3125(4) 0.20583(19) 0.0324(10) Uani 1 1 d . . . . .
F13 F 0.0480(3) -0.0987(4) 0.0802(3) 0.115(2) Uani 1 1 d . . . . .
F4 F 0.2593(3) 0.3522(3) 0.28795(13) 0.0625(10) Uani 1 1 d . . . . .
F14 F 0.1279(4) -0.1234(4) 0.03335(16) 0.1014(19) Uani 1 1 d . . . . .
F10 F 0.2128(3) 0.0931(4) -0.09133(13) 0.0831(15) Uani 1 1 d . . . . .
C21 C 0.2835(3) 0.4245(4) 0.19588(18) 0.0300(10) Uani 1 1 d . . . . .
H21 H 0.2662 0.4826 0.2144 0.036 Uiso 1 1 calc R U . . .
F1 F 0.3177(3) 0.6456(3) 0.18609(17) 0.0713(12) Uani 1 1 d . . . . .
F3 F 0.4073(3) 0.6035(3) 0.1464(3) 0.119(2) Uani 1 1 d . . . . .
F5 F 0.1435(2) 0.3414(4) 0.23222(16) 0.0672(11) Uani 1 1 d . . . . .
C29 C 0.1242(4) -0.0871(6) 0.0771(2) 0.0500(15) Uani 1 1 d . . . . .
C5 C 0.3475(3) 0.3610(4) -0.00125(17) 0.0262(9) Uani 1 1 d . . . . .
H5 H 0.3026 0.3070 -0.0178 0.031 Uiso 1 1 calc R U . . .
F2 F 0.2795(4) 0.6138(3) 0.11051(18) 0.107(2) Uani 1 1 d . . . . .
C25 C 0.3923(3) -0.0287(4) 0.0413(2) 0.0341(11) Uani 1 1 d . . . . .
C24 C 0.4562(4) -0.1235(5) 0.0460(2) 0.0502(15) Uani 1 1 d . . . . .
F12 F 0.1274(3) 0.1035(6) -0.04930(18) 0.120(2) Uani 1 1 d . . . . .
C32 C 0.1247(3) 0.2356(5) 0.0729(2) 0.0401(12) Uani 1 1 d . . . . .
C4 C 0.3068(3) 0.4675(4) 0.01050(18) 0.0306(10) Uani 1 1 d . . . . .
H4A H 0.3506 0.5220 0.0266 0.037 Uiso 1 1 calc R U . . .
H4B H 0.2743 0.4493 0.0346 0.037 Uiso 1 1 calc R U . . .
C1 C 0.2493(3) 0.5237(4) -0.03515(18) 0.0312(10) Uani 1 1 d . . . . .
C2 C 0.2345(5) 0.6463(6) -0.0242(2) 0.0604(19) Uani 1 1 d . . . . .
H2C H 0.2873 0.6876 -0.0172 0.091 Uiso 1 1 calc R U . . .
H2D H 0.2116 0.6505 0.0047 0.091 Uiso 1 1 calc R U . . .
H2E H 0.1953 0.6800 -0.0530 0.091 Uiso 1 1 calc R U . . .
C28 C 0.1923(3) 0.0473(5) -0.0534(2) 0.0444(13) Uani 1 1 d . . . . .
C27 C 0.2640(3) 0.0540(4) -0.00625(18) 0.0305(10) Uani 1 1 d . . . . .
C23 C 0.2216(4) 0.2971(5) 0.2468(2) 0.0484(14) Uani 1 1 d . . . . .
C26 C 0.3222(3) -0.0328(4) 0.0015(2) 0.0381(12) Uani 1 1 d . . . . .
H26 H 0.3139 -0.0954 -0.0207 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3233(3) 0.4540(4) 0.15965(17) 0.0279(10) Uani 1 1 d . . . . .
C30 C 0.1571(3) 0.0351(5) 0.08492(19) 0.0363(11) Uani 1 1 d . . . . .
C19 C 0.3356(4) 0.5799(5) 0.1515(2) 0.0476(14) Uani 1 1 d . . . . .
C8 C 0.2937(7) 0.3390(6) -0.1180(2) 0.087(3) Uani 1 1 d . . . . .
H8A H 0.2599 0.3019 -0.0986 0.130 Uiso 1 1 calc R U . . .
H8B H 0.3311 0.2834 -0.1268 0.130 Uiso 1 1 calc R U . . .
H8C H 0.2573 0.3709 -0.1483 0.130 Uiso 1 1 calc R U . . .
C6 C 0.3971(3) 0.3886(5) -0.0372(2) 0.0443(14) Uani 1 1 d . . . . .
H6A H 0.4270 0.3198 -0.0431 0.053 Uiso 1 1 calc R U . . .
H6B H 0.4392 0.4462 -0.0222 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3445(4) 0.4330(5) -0.08730(19) 0.0419(13) Uani 1 1 d . . . . .
C3 C 0.1651(3) 0.4634(7) -0.0508(3) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.1327 0.4941 -0.0827 0.091 Uiso 1 1 calc R U . . .
H3B H 0.1348 0.4754 -0.0255 0.091 Uiso 1 1 calc R U . . .
H3C H 0.1739 0.3823 -0.0544 0.091 Uiso 1 1 calc R U . . .
C9 C 0.4010(5) 0.4880(8) -0.1153(3) 0.085(3) Uani 1 1 d . . . . .
H9A H 0.3681 0.5122 -0.1481 0.127 Uiso 1 1 calc R U . . .
H9B H 0.4432 0.4335 -0.1191 0.127 Uiso 1 1 calc R U . . .
H9C H 0.4283 0.5538 -0.0967 0.127 Uiso 1 1 calc R U . . .
F8 F 0.4414(4) -0.1919(6) 0.0078(3) 0.158(4) Uani 1 1 d . . . . .
C31 C 0.0998(3) 0.1220(5) 0.0710(2) 0.0428(13) Uani 1 1 d . . . . .
H31 H 0.0424 0.1042 0.0599 0.051 Uiso 1 1 calc R U . . .
O7 O 0.19610(18) 0.2756(3) 0.08416(13) 0.0325(7) Uani 1 1 d . . . . .
O10 O 0.0349(2) 0.0617(3) 0.27073(14) 0.0371(8) Uani 1 1 d . . . . .
C14 C -0.1391(2) 0.3146(3) 0.23116(16) 0.0220(9) Uani 1 1 d . . . . .
H14 H -0.1839 0.2597 0.2328 0.026 Uiso 1 1 calc R U . . .
N3 N -0.0103(2) 0.1504(3) 0.25819(14) 0.0243(8) Uani 1 1 d . . . . .
N4 N -0.1763(2) 0.4287(3) 0.21737(14) 0.0241(8) Uani 1 1 d . . . . .
H4C H -0.2090 0.4269 0.1857 0.029 Uiso 1 1 calc R U . . .
H4D H -0.1350 0.4803 0.2196 0.029 Uiso 1 1 calc R U . . .
H4E H -0.2074 0.4484 0.2384 0.029 Uiso 1 1 calc R U . . .
C15 C -0.0764(3) 0.3216(3) 0.28164(16) 0.0227(9) Uani 1 1 d . . . . .
H15A H -0.1047 0.3504 0.3063 0.027 Uiso 1 1 calc R U . . .
H15B H -0.0327 0.3766 0.2797 0.027 Uiso 1 1 calc R U . . .
C16 C -0.0356(3) 0.2081(4) 0.29985(17) 0.0257(9) Uani 1 1 d . . . . .
C13 C -0.0956(3) 0.2748(4) 0.19311(17) 0.0269(9) Uani 1 1 d . . . . .
H13A H -0.0509 0.3290 0.1919 0.032 Uiso 1 1 calc R U . . .
H13B H -0.1357 0.2739 0.1600 0.032 Uiso 1 1 calc R U . . .
C10 C -0.0580(3) 0.1564(4) 0.20485(18) 0.0281(10) Uani 1 1 d . . . . .
C18 C -0.0934(3) 0.1307(4) 0.3193(2) 0.0384(12) Uani 1 1 d . . . . .
H18A H -0.1454 0.1204 0.2934 0.058 Uiso 1 1 calc R U . . .
H18B H -0.1053 0.1649 0.3487 0.058 Uiso 1 1 calc R U . . .
H18C H -0.0666 0.0572 0.3281 0.058 Uiso 1 1 calc R U . . .
C12 C 0.0019(3) 0.1349(5) 0.1725(2) 0.0383(12) Uani 1 1 d . . . . .
H12A H 0.0470 0.1905 0.1806 0.058 Uiso 1 1 calc R U . . .
H12B H -0.0280 0.1418 0.1374 0.058 Uiso 1 1 calc R U . . .
H12C H 0.0251 0.0586 0.1789 0.058 Uiso 1 1 calc R U . . .
F24 F 0.4005(2) -0.1536(3) 0.21257(17) 0.0733(13) Uani 1 1 d . . . . .
C35 C 0.5418(3) 0.1520(5) 0.1600(2) 0.0445(14) Uani 1 1 d . . . . .
C17 C 0.0439(3) 0.2299(5) 0.3408(2) 0.0399(13) Uani 1 1 d . . . . .
H17A H 0.0671 0.1578 0.3554 0.060 Uiso 1 1 calc R U . . .
H17B H 0.0311 0.2774 0.3666 0.060 Uiso 1 1 calc R U . . .
H17C H 0.0845 0.2685 0.3267 0.060 Uiso 1 1 calc R U . . .
C37 C 0.4642(3) 0.0126(4) 0.1921(2) 0.0393(13) Uani 1 1 d . . . . .
C11 C -0.1246(3) 0.0642(4) 0.1953(2) 0.0372(12) Uani 1 1 d . . . . .
H11A H -0.0982 -0.0096 0.2043 0.056 Uiso 1 1 calc R U . . .
H11B H -0.1545 0.0640 0.1600 0.056 Uiso 1 1 calc R U . . .
H11C H -0.1637 0.0790 0.2153 0.056 Uiso 1 1 calc R U . . .
F23 F 0.5319(3) -0.1582(4) 0.2272(3) 0.118(2) Uani 1 1 d . . . . .
F22 F 0.4771(4) -0.0590(5) 0.27253(18) 0.121(2) Uani 1 1 d . . . . .
C36 C 0.5385(3) 0.0528(5) 0.1859(2) 0.0492(16) Uani 1 1 d . . . . .
H36 H 0.5882 0.0118 0.1996 0.059 Uiso 1 1 calc R U . . .
C34 C 0.6285(3) 0.1878(5) 0.1548(4) 0.080(3) Uani 1 1 d . . . . .
C38 C 0.4676(4) -0.0902(6) 0.2266(3) 0.065(2) Uani 1 1 d . . . . .
O1W O -0.2456(3) 0.4912(3) 0.29043(16) 0.0484(10) Uani 1 1 d G . . . .
H1WA H -0.2786 0.4535 0.3041 0.073 Uiso 1 1 d G U . . .
H1WB H -0.2538 0.5616 0.2968 0.073 Uiso 1 1 d G U . . .
C33 C 0.0556(4) 0.3239(7) 0.0616(3) 0.065(2) Uani 1 1 d . . . . .
F16A F 0.0295(7) 0.3357(10) 0.0085(4) 0.0802(12) Uani 0.412(5) 1 d . . P A 1
F18A F 0.0860(7) 0.4414(11) 0.0641(5) 0.0802(12) Uani 0.412(5) 1 d . . P A 1
F17A F -0.0168(8) 0.2937(13) 0.0665(5) 0.0802(12) Uani 0.412(5) 1 d . . P A 1
F16B F -0.0203(6) 0.2764(9) 0.0448(3) 0.0802(12) Uani 0.588(5) 1 d . . P A 2
F17B F 0.0481(4) 0.3699(7) 0.1050(3) 0.0802(12) Uani 0.588(5) 1 d . . P A 2
F18B F 0.0685(5) 0.4049(8) 0.0390(4) 0.0802(12) Uani 0.588(5) 1 d . . P A 2
F19A F 0.6458(4) 0.2928(7) 0.1853(4) 0.0597(9) Uani 0.538(7) 1 d . . P B 1
F20A F 0.6317(5) 0.2090(8) 0.1151(4) 0.0597(9) Uani 0.538(7) 1 d . . P B 1
F21A F 0.6879(3) 0.1206(6) 0.1833(4) 0.0597(9) Uani 0.538(7) 1 d . . P B 1
F19B F 0.6666(5) 0.2633(9) 0.1803(4) 0.0597(9) Uani 0.462(7) 1 d . . P B 2
F20B F 0.6158(5) 0.2282(9) 0.1007(4) 0.0597(9) Uani 0.462(7) 1 d . . P B 2
F21B F 0.6818(4) 0.0977(7) 0.1510(4) 0.0597(9) Uani 0.462(7) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0730 0.0530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -3.1810 10.9080 '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
O6 Nd1 O9 138.50(10) . . ?
O6 Nd1 O2 138.07(11) . . ?
O9 Nd1 O2 75.10(11) . . ?
O6 Nd1 O4 82.56(11) . . ?
O9 Nd1 O4 70.55(11) . . ?
O2 Nd1 O4 139.34(11) . . ?
O6 Nd1 O7 71.99(11) . . ?
O9 Nd1 O7 147.65(11) . . ?
O2 Nd1 O7 72.74(11) . . ?
O4 Nd1 O7 136.43(10) . . ?
O6 Nd1 O8 71.93(10) . . ?
O9 Nd1 O8 69.69(11) . . ?
O2 Nd1 O8 116.34(11) . . ?
O4 Nd1 O8 70.86(11) . . ?
O7 Nd1 O8 129.19(11) . . ?
O6 Nd1 O5 67.62(10) . . ?
O9 Nd1 O5 125.15(11) . . ?
O2 Nd1 O5 118.99(10) . . ?
O4 Nd1 O5 67.95(10) . . ?
O7 Nd1 O5 69.80(10) . . ?
O8 Nd1 O5 124.67(10) . . ?
O6 Nd1 O3 77.78(10) . . ?
O9 Nd1 O3 101.52(11) . . ?
O2 Nd1 O3 69.52(10) . . ?
O4 Nd1 O3 138.10(11) . . ?
O7 Nd1 O3 70.34(11) . . ?
O8 Nd1 O3 67.98(11) . . ?
O5 Nd1 O3 133.33(10) . . ?
O6 Nd1 N2 136.80(11) . . ?
O9 Nd1 N2 68.63(11) . . ?
O2 Nd1 N2 69.01(11) . . ?
O4 Nd1 N2 78.55(11) . . ?
O7 Nd1 N2 96.27(11) . . ?
O8 Nd1 N2 134.40(11) . . ?
O5 Nd1 N2 69.31(11) . . ?
O3 Nd1 N2 138.52(11) . . ?
C20 O2 Nd1 136.2(3) . . ?
C5 N2 Nd1 125.2(3) . . ?
C27 O5 Nd1 133.1(3) . . ?
C22 O3 Nd1 132.9(3) . . ?
C25 O4 Nd1 136.6(3) . . ?
C37 O8 Nd1 132.8(3) . . ?
C30 O6 Nd1 133.5(3) . . ?
C35 O9 Nd1 131.9(3) . . ?
O1 N1 C7 116.2(4) . . ?
O1 N1 C1 114.9(3) . . ?
C7 N1 C1 125.4(4) . . ?
O3 C22 C21 129.1(5) . . ?
O3 C22 C23 116.6(4) . . ?
C21 C22 C23 114.3(4) . . ?
C22 C21 C20 122.1(4) . . ?
F15 C29 F13 104.4(6) . . ?
F15 C29 F14 106.8(6) . . ?
F13 C29 F14 108.2(6) . . ?
F15 C29 C30 113.3(5) . . ?
F13 C29 C30 114.0(6) . . ?
F14 C29 C30 109.8(5) . . ?
C6 C5 N2 113.7(4) . . ?
C6 C5 C4 108.8(4) . . ?
N2 C5 C4 110.1(4) . . ?
O4 C25 C26 127.8(4) . . ?
O4 C25 C24 114.5(4) . . ?
C26 C25 C24 117.7(5) . . ?
F9 C24 F7 105.6(6) . . ?
F9 C24 F8 106.7(6) . . ?
F7 C24 F8 105.4(6) . . ?
F9 C24 C25 113.0(5) . . ?
F7 C24 C25 111.6(5) . . ?
F8 C24 C25 113.9(5) . . ?
O7 C32 C31 129.0(5) . . ?
O7 C32 C33 114.4(6) . . ?
C31 C32 C33 116.6(5) . . ?
C5 C4 C1 113.7(4) . . ?
N1 C1 C2 107.6(4) . . ?
N1 C1 C4 110.6(4) . . ?
C2 C1 C4 110.3(4) . . ?
N1 C1 C3 108.3(4) . . ?
C2 C1 C3 108.5(5) . . ?
C4 C1 C3 111.3(4) . . ?
F12 C28 F10 105.0(6) . . ?
F12 C28 F11 107.8(6) . . ?
F10 C28 F11 106.8(5) . . ?
F12 C28 C27 112.4(5) . . ?
F10 C28 C27 111.2(5) . . ?
F11 C28 C27 113.2(5) . . ?
O5 C27 C26 128.8(4) . . ?
O5 C27 C28 114.3(4) . . ?
C26 C27 C28 116.9(5) . . ?
F6 C23 F4 109.7(5) . . ?
F6 C23 F5 106.1(5) . . ?
F4 C23 F5 105.6(5) . . ?
F6 C23 C22 112.7(5) . . ?
F4 C23 C22 111.3(5) . . ?
F5 C23 C22 111.0(5) . . ?
C25 C26 C27 120.4(5) . . ?
O2 C20 C21 128.2(4) . . ?
O2 C20 C19 114.4(4) . . ?
C21 C20 C19 117.5(4) . . ?
O6 C30 C31 129.2(5) . . ?
O6 C30 C29 113.3(5) . . ?
C31 C30 C29 117.4(5) . . ?
F3 C19 F1 110.3(5) . . ?
F3 C19 F2 108.0(6) . . ?
F1 C19 F2 101.9(5) . . ?
F3 C19 C20 113.4(5) . . ?
F1 C19 C20 113.3(5) . . ?
F2 C19 C20 109.2(5) . . ?
C5 C6 C7 113.6(4) . . ?
N1 C7 C9 107.5(5) . . ?
N1 C7 C8 109.1(5) . . ?
C9 C7 C8 110.8(6) . . ?
N1 C7 C6 108.8(4) . . ?
C9 C7 C6 109.3(5) . . ?
C8 C7 C6 111.4(5) . . ?
C30 C31 C32 121.5(4) . . ?
C32 O7 Nd1 133.3(4) . . ?
N4 C14 C13 110.1(4) . . ?
N4 C14 C15 109.2(3) . . ?
C13 C14 C15 109.1(3) . . ?
O10 N3 C10 115.6(4) . . ?
O10 N3 C16 115.1(4) . . ?
C10 N3 C16 124.4(3) . . ?
C14 C15 C16 113.5(3) . . ?
N3 C16 C18 109.4(4) . . ?
N3 C16 C17 107.0(4) . . ?
C18 C16 C17 109.9(4) . . ?
N3 C16 C15 109.4(4) . . ?
C18 C16 C15 112.0(4) . . ?
C17 C16 C15 108.9(4) . . ?
C14 C13 C10 112.3(4) . . ?
N3 C10 C11 108.3(4) . . ?
N3 C10 C12 108.5(4) . . ?
C11 C10 C12 109.5(4) . . ?
N3 C10 C13 109.7(4) . . ?
C11 C10 C13 112.1(4) . . ?
C12 C10 C13 108.6(4) . . ?
O9 C35 C36 129.2(5) . . ?
O9 C35 C34 114.4(5) . . ?
C36 C35 C34 116.4(5) . . ?
O8 C37 C36 128.5(5) . . ?
O8 C37 C38 114.0(5) . . ?
C36 C37 C38 117.5(5) . . ?
C37 C36 C35 121.0(5) . . ?
F20A C34 F21A 118.8(9) . . ?
F19B C34 F21B 110.9(6) . . ?
F20A C34 F19A 108.5(7) . . ?
F21A C34 F19A 98.7(7) . . ?
F19B C34 F20B 105.2(8) . . ?
F21B C34 F20B 95.0(9) . . ?
F20A C34 C35 115.4(7) . . ?
F19B C34 C35 120.4(10) . . ?
F21A C34 C35 110.0(6) . . ?
F21B C34 C35 115.0(5) . . ?
F19A C34 C35 102.8(7) . . ?
F20B C34 C35 106.4(5) . . ?
F22 C38 F24 109.2(7) . . ?
F22 C38 F23 105.5(6) . . ?
F24 C38 F23 106.1(6) . . ?
F22 C38 C37 111.5(6) . . ?
F24 C38 C37 111.9(5) . . ?
F23 C38 C37 112.3(6) . . ?
F18B C33 F16B 115.5(8) . . ?
F18B C33 F17B 102.6(9) . . ?
F16B C33 F17B 100.3(7) . . ?
F17A C33 F16A 95.5(9) . . ?
F17A C33 F18A 124.8(9) . . ?
F16A C33 F18A 88.0(8) . . ?
F18B C33 C32 115.4(6) . . ?
F17A C33 C32 117.5(9) . . ?
F16B C33 C32 112.1(7) . . ?
F17B C33 C32 109.1(6) . . ?
F16A C33 C32 106.9(7) . . ?
F18A C33 C32 113.8(6) . . ?
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 O6 2.423(3) . ?
Nd1 O9 2.449(3) . ?
Nd1 O2 2.455(3) . ?
Nd1 O4 2.456(3) . ?
Nd1 O7 2.457(3) . ?
Nd1 O8 2.477(3) . ?
Nd1 O5 2.519(3) . ?
Nd1 O3 2.543(3) . ?
Nd1 N2 2.642(4) . ?
O2 C20 1.246(6) . ?
N2 C5 1.494(5) . ?
O5 C27 1.248(6) . ?
F6 C23 1.305(7) . ?
O3 C22 1.248(6) . ?
O4 C25 1.242(6) . ?
O8 C37 1.250(6) . ?
O6 C30 1.248(6) . ?
O9 C35 1.238(6) . ?
O1 N1 1.289(5) . ?
F15 C29 1.303(8) . ?
N1 C7 1.484(6) . ?
N1 C1 1.493(6) . ?
F9 C24 1.280(8) . ?
F7 C24 1.288(7) . ?
F11 C28 1.312(7) . ?
C22 C21 1.390(7) . ?
C22 C23 1.553(8) . ?
F13 C29 1.304(7) . ?
F4 C23 1.327(7) . ?
F14 C29 1.310(7) . ?
F10 C28 1.311(7) . ?
C21 C20 1.390(7) . ?
F1 C19 1.332(7) . ?
F3 C19 1.272(7) . ?
F5 C23 1.364(8) . ?
C29 C30 1.541(8) . ?
C5 C6 1.494(7) . ?
C5 C4 1.507(6) . ?
F2 C19 1.335(8) . ?
C25 C26 1.388(7) . ?
C25 C24 1.528(7) . ?
C24 F8 1.309(8) . ?
F12 C28 1.299(7) . ?
C32 O7 1.243(6) . ?
C32 C31 1.403(9) . ?
C32 C33 1.526(8) . ?
C4 C1 1.532(6) . ?
C1 C2 1.515(8) . ?
C1 C3 1.534(7) . ?
C28 C27 1.532(7) . ?
C27 C26 1.391(7) . ?
C20 C19 1.529(7) . ?
C30 C31 1.389(8) . ?
C8 C7 1.519(10) . ?
C6 C7 1.536(7) . ?
C7 C9 1.518(9) . ?
O10 N3 1.286(5) . ?
C14 N4 1.493(5) . ?
C14 C13 1.509(6) . ?
C14 C15 1.521(6) . ?
N3 C10 1.495(6) . ?
N3 C16 1.500(6) . ?
C15 C16 1.530(6) . ?
C16 C18 1.528(7) . ?
C16 C17 1.529(6) . ?
C13 C10 1.535(6) . ?
C10 C11 1.530(7) . ?
C10 C12 1.532(7) . ?
F24 C38 1.319(7) . ?
C35 C36 1.386(8) . ?
C35 C34 1.550(8) . ?
C37 C36 1.380(8) . ?
C37 C38 1.542(8) . ?
F23 C38 1.338(9) . ?
F22 C38 1.302(10) . ?
C34 F20A 1.151(13) . ?
C34 F19B 1.213(13) . ?
C34 F21A 1.356(9) . ?
C34 F21B 1.410(12) . ?
C34 F19A 1.489(13) . ?
C34 F20B 1.544(14) . ?
C33 F18B 1.196(11) . ?
C33 F17A 1.301(16) . ?
C33 F16B 1.352(12) . ?
C33 F17B 1.363(11) . ?
C33 F16A 1.437(14) . ?
C33 F18A 1.474(16) . ?
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
C5 H5 O5 1.00 2.41 3.099(6) 125.6 .
C3 H3B F18B 0.98 2.49 3.386(11) 151.9 .
C9 H9A F19A 0.98 2.51 3.217(11) 128.4 3_665
C14 H14 F19B 1.00 2.54 3.238(9) 126.5 1_455
N4 H4C O1 0.91 1.88 2.772(5) 164.2 3_565
N4 H4D O10 0.91 1.89 2.782(5) 168.1 2
N4 H4E O1W 0.91 1.80 2.696(5) 166.6 .
C15 H15B O10 0.99 2.60 3.348(5) 132.6 2
C11 H11C F21A 0.98 2.45 3.130(8) 126.0 1_455
O1W H1WA O8 0.87 2.43 2.954(5) 119.3 2
O1W H1WA F24 0.87 2.34 3.083(6) 143.9 2
O1W H1WB F6 0.87 2.37 2.836(5) 113.6 2
O1W H1WB O3 0.87 2.09 2.954(5) 173.9 2
