#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:58:28 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129071.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_7129071
loop_
_publ_author_name
'Guo, Zhifang'
'Blair, Victoria L.'
'Deacon, Glen B.'
'Junk, Peter C.'
_publ_section_title
;
 A simple one-pot route to stable formamidinatoiodidolanthanoid(III)
 complexes from lanthanoid metals.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11513
_journal_page_last               11516
_journal_paper_doi               10.1039/d1cc04080d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C25 H31 F4 I2 N2 Nd O3'
_chemical_formula_sum            'C25 H31 F4 I2 N2 Nd O3'
_chemical_formula_weight         881.56
_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     dual
_audit_creation_date             2021-09-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-10-04 deposited with the CCDC.	2021-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.727(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8662(9)
_cell_length_b                   9.4950(6)
_cell_length_c                   23.7380(16)
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      2.31
_cell_volume                     2898.6(3)
_computing_cell_refinement       'Bruker Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_data_collection       'Bruker Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_data_reduction        'Bruker Apex2 v2014.7-1 (Bruker AXS, 2014)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22302
_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         28.372
_diffrn_reflns_theta_min         2.666
_diffrn_source                   'X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.976
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker,2014/3)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.067
_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     334
_refine_ls_number_reflns         7251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0153
_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)+(0.0068P)²+2.7416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0315
_refine_ls_wR_factor_ref         0.0320
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6893
_reflns_number_total             7251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04080d2.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 7129070--7129084.cif.'
_cod_database_code               7129071
_shelx_shelxl_version_number     2018/3
_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_max   0.692
_shelx_estimated_absorpt_t_min   0.587
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C18(H18A,H18B), C21(H21A,
 H21B), C17(H17A,H17B), C22(H22A,H22B), C19(H19A,H19B), C15(H15A,H15B),
 C14(H14A,H14B), C16(H16A,H16B), C20(H20A,H20B)
1.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C2(H2), C3(H3), C10(H10), C4(H4), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.74516(2) 0.67060(2) 0.37609(2) 0.00935(2) Uani 1 1 d . . . . .
I1 I 0.78925(2) 0.51510(2) 0.48813(2) 0.01697(3) Uani 1 1 d . . . . .
I2 I 0.70449(2) 0.78090(2) 0.25510(2) 0.02281(3) Uani 1 1 d . . . . .
F1 F 0.52656(8) 0.73763(12) 0.49334(5) 0.0217(2) Uani 1 1 d . . . . .
F4 F 0.96550(8) 0.90968(13) 0.32148(4) 0.0230(2) Uani 1 1 d . . . . .
F3 F 0.86289(8) 1.09979(12) 0.49422(4) 0.0218(2) Uani 1 1 d . . . . .
O2 O 0.74137(9) 0.43196(13) 0.33076(5) 0.0158(2) Uani 1 1 d . . . . .
O3 O 0.92472(9) 0.61602(14) 0.35547(5) 0.0159(2) Uani 1 1 d . . . . .
F2 F 0.56136(9) 1.08485(13) 0.35464(5) 0.0303(3) Uani 1 1 d . . . . .
O1 O 0.56481(9) 0.58228(13) 0.37504(5) 0.0143(2) Uani 1 1 d . . . . .
N1 N 0.82249(11) 0.90703(16) 0.40518(6) 0.0141(3) Uani 1 1 d . . . . .
C23 C 0.42787(13) 0.4195(2) 0.38667(8) 0.0170(3) Uani 1 1 d . . . . .
H23A H 0.384254 0.379269 0.416317 0.020 Uiso 1 1 calc R U . . .
H23B H 0.434939 0.349502 0.356113 0.020 Uiso 1 1 calc R U . . .
C24 C 0.38287(13) 0.5568(2) 0.36425(8) 0.0167(3) Uani 1 1 d . . . . .
H24A H 0.327507 0.539748 0.335183 0.020 Uiso 1 1 calc R U . . .
H24B H 0.354416 0.614466 0.394922 0.020 Uiso 1 1 calc R U . . .
N2 N 0.65286(11) 0.86504(16) 0.41891(6) 0.0144(3) Uani 1 1 d . . . . .
C25 C 0.47659(12) 0.6266(2) 0.33923(7) 0.0158(3) Uani 1 1 d . . . . .
H25A H 0.485389 0.595248 0.299883 0.019 Uiso 1 1 calc R U . . .
H25B H 0.469211 0.730347 0.339668 0.019 Uiso 1 1 calc R U . . .
C18 C 0.80040(15) 0.3094(2) 0.34889(8) 0.0201(4) Uani 1 1 d . . . . .
H18A H 0.763297 0.257004 0.378222 0.024 Uiso 1 1 calc R U . . .
H18B H 0.869696 0.337343 0.364343 0.024 Uiso 1 1 calc R U . . .
C21 C 0.66807(15) 0.3822(2) 0.28776(8) 0.0222(4) Uani 1 1 d . . . . .
H21A H 0.644658 0.460416 0.262866 0.027 Uiso 1 1 calc R U . . .
H21B H 0.606579 0.339017 0.304939 0.027 Uiso 1 1 calc R U . . .
C7 C 0.73012(13) 0.95632(19) 0.41827(7) 0.0143(3) Uani 1 1 d . . . . .
H7 H 0.719898 1.052993 0.426808 0.017 Uiso 1 1 calc R U . . .
C11 C 1.08336(14) 1.1782(2) 0.40936(8) 0.0205(4) Uani 1 1 d . . . . .
H11 H 1.142207 1.238632 0.410013 0.025 Uiso 1 1 calc R U . . .
C17 C 0.96419(14) 0.5755(2) 0.30093(8) 0.0199(4) Uani 1 1 d . . . . .
H17A H 0.970049 0.658502 0.275979 0.024 Uiso 1 1 calc R U . . .
H17B H 0.918042 0.505153 0.282223 0.024 Uiso 1 1 calc R U . . .
C2 C 0.37876(13) 0.8623(2) 0.46217(8) 0.0193(4) Uani 1 1 d . . . . .
H2 H 0.337116 0.810087 0.487096 0.023 Uiso 1 1 calc R U . . .
C3 C 0.33522(14) 0.9646(2) 0.42740(9) 0.0245(4) Uani 1 1 d . . . . .
H3 H 0.262726 0.983106 0.428336 0.029 Uiso 1 1 calc R U . . .
C10 C 1.06740(13) 1.0849(2) 0.36524(8) 0.0196(4) Uani 1 1 d . . . . .
H10 H 1.114853 1.080193 0.335398 0.024 Uiso 1 1 calc R U . . .
C4 C 0.39654(15) 1.0404(2) 0.39121(9) 0.0243(4) Uani 1 1 d . . . . .
H4 H 0.366846 1.110483 0.367139 0.029 Uiso 1 1 calc R U . . .
C22 C 0.53287(13) 0.4643(2) 0.41048(7) 0.0162(3) Uani 1 1 d . . . . .
H22A H 0.527701 0.494491 0.450215 0.019 Uiso 1 1 calc R U . . .
H22B H 0.583399 0.385924 0.408662 0.019 Uiso 1 1 calc R U . . .
C9 C 0.98126(13) 0.99881(19) 0.36546(7) 0.0159(3) Uani 1 1 d . . . . .
C1 C 0.48392(13) 0.83814(19) 0.45975(7) 0.0148(3) Uani 1 1 d . . . . .
C19 C 0.81085(16) 0.2198(2) 0.29625(9) 0.0274(4) Uani 1 1 d . . . . .
H19A H 0.880774 0.230774 0.280506 0.033 Uiso 1 1 calc R U . . .
H19B H 0.799152 0.119090 0.304734 0.033 Uiso 1 1 calc R U . . .
C8 C 0.90750(12) 0.99930(19) 0.40745(7) 0.0140(3) Uani 1 1 d . . . . .
C15 C 1.10794(15) 0.6070(3) 0.36184(9) 0.0416(7) Uani 1 1 d . . . . .
H15A H 1.134925 0.697150 0.347239 0.050 Uiso 1 1 calc R U . . .
H15B H 1.163472 0.559949 0.384642 0.050 Uiso 1 1 calc R U . . .
C14 C 1.01194(13) 0.6306(3) 0.39603(8) 0.0244(4) Uani 1 1 d . . . . .
H14A H 1.007532 0.559511 0.426388 0.029 Uiso 1 1 calc R U . . .
H14B H 1.012816 0.725671 0.413138 0.029 Uiso 1 1 calc R U . . .
C5 C 0.50145(14) 1.0119(2) 0.39088(8) 0.0195(4) Uani 1 1 d . . . . .
C16 C 1.06910(17) 0.5137(3) 0.31454(9) 0.0362(6) Uani 1 1 d . . . . .
H16A H 1.114851 0.518848 0.281808 0.043 Uiso 1 1 calc R U . . .
H16B H 1.063572 0.414460 0.326907 0.043 Uiso 1 1 calc R U . . .
C6 C 0.54977(12) 0.90913(18) 0.42410(7) 0.0140(3) Uani 1 1 d . . . . .
C12 C 1.01363(14) 1.1835(2) 0.45259(8) 0.0196(4) Uani 1 1 d . . . . .
H12 H 1.024181 1.247374 0.483035 0.023 Uiso 1 1 calc R U . . .
C20 C 0.7277(2) 0.2750(3) 0.25557(10) 0.0469(7) Uani 1 1 d . . . . .
H20A H 0.759613 0.318756 0.222403 0.056 Uiso 1 1 calc R U . . .
H20B H 0.681413 0.197689 0.242458 0.056 Uiso 1 1 calc R U . . .
C13 C 0.92881(13) 1.0951(2) 0.45088(7) 0.0160(3) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
I1 Nd1 I2 171.043(5) . . ?
O2 Nd1 I1 86.45(3) . . ?
O2 Nd1 I2 84.65(3) . . ?
O2 Nd1 N1 156.42(4) . . ?
O3 Nd1 I1 85.43(3) . . ?
O3 Nd1 I2 91.17(3) . . ?
O3 Nd1 O2 74.18(4) . . ?
O3 Nd1 O1 145.55(4) . . ?
O3 Nd1 N1 82.90(4) . . ?
O3 Nd1 N2 136.39(5) . . ?
O1 Nd1 I1 89.69(3) . . ?
O1 Nd1 I2 88.45(3) . . ?
O1 Nd1 O2 71.48(4) . . ?
O1 Nd1 N1 131.54(4) . . ?
N1 Nd1 I1 97.37(3) . . ?
N1 Nd1 I2 90.41(3) . . ?
N2 Nd1 I1 94.74(4) . . ?
N2 Nd1 I2 93.44(4) . . ?
N2 Nd1 O2 149.42(4) . . ?
N2 Nd1 O1 77.96(4) . . ?
N2 Nd1 N1 53.75(5) . . ?
C18 O2 Nd1 126.53(10) . . ?
C21 O2 Nd1 126.93(10) . . ?
C21 O2 C18 105.80(14) . . ?
C17 O3 Nd1 126.44(10) . . ?
C17 O3 C14 109.20(13) . . ?
C14 O3 Nd1 124.19(10) . . ?
C25 O1 Nd1 128.52(10) . . ?
C25 O1 C22 109.13(12) . . ?
C22 O1 Nd1 122.24(9) . . ?
C7 N1 Nd1 91.67(10) . . ?
C7 N1 C8 118.39(15) . . ?
C8 N1 Nd1 149.44(11) . . ?
H23A C23 H23B 109.2 . . ?
C24 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C22 C23 H23A 111.3 . . ?
C22 C23 H23B 111.3 . . ?
C22 C23 C24 102.54(14) . . ?
C23 C24 H24A 111.3 . . ?
C23 C24 H24B 111.3 . . ?
H24A C24 H24B 109.2 . . ?
C25 C24 C23 102.35(13) . . ?
C25 C24 H24A 111.3 . . ?
C25 C24 H24B 111.3 . . ?
C7 N2 Nd1 96.68(11) . . ?
C7 N2 C6 121.39(15) . . ?
C6 N2 Nd1 137.66(11) . . ?
O1 C25 C24 105.08(13) . . ?
O1 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
O2 C18 H18A 110.7 . . ?
O2 C18 H18B 110.7 . . ?
O2 C18 C19 105.29(15) . . ?
H18A C18 H18B 108.8 . . ?
C19 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
O2 C21 H21A 110.9 . . ?
O2 C21 H21B 110.9 . . ?
O2 C21 C20 104.36(16) . . ?
H21A C21 H21B 108.9 . . ?
C20 C21 H21A 110.9 . . ?
C20 C21 H21B 110.9 . . ?
N1 C7 H7 121.5 . . ?
N2 C7 N1 116.92(16) . . ?
N2 C7 H7 121.5 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.03(17) . . ?
C12 C11 H11 120.0 . . ?
O3 C17 H17A 110.9 . . ?
O3 C17 H17B 110.9 . . ?
O3 C17 C16 104.35(15) . . ?
H17A C17 H17B 108.9 . . ?
C16 C17 H17A 110.9 . . ?
C16 C17 H17B 110.9 . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.30(17) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.46(17) . . ?
C4 C3 H3 119.8 . . ?
C11 C10 H10 120.7 . . ?
C9 C10 C11 118.58(17) . . ?
C9 C10 H10 120.7 . . ?
C3 C4 H4 120.7 . . ?
C5 C4 C3 118.58(18) . . ?
C5 C4 H4 120.7 . . ?
O1 C22 C23 105.27(13) . . ?
O1 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
F4 C9 C10 118.00(16) . . ?
F4 C9 C8 117.57(15) . . ?
C10 C9 C8 124.41(17) . . ?
F1 C1 C2 118.45(16) . . ?
F1 C1 C6 117.28(15) . . ?
C2 C1 C6 124.26(17) . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 C18 104.63(16) . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C9 C8 N1 121.13(16) . . ?
C13 C8 N1 124.85(16) . . ?
C13 C8 C9 113.99(16) . . ?
H15A C15 H15B 109.1 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
C16 C15 C14 103.24(17) . . ?
O3 C14 C15 104.77(15) . . ?
O3 C14 H14A 110.8 . . ?
O3 C14 H14B 110.8 . . ?
C15 C14 H14A 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
F2 C5 C4 118.53(17) . . ?
F2 C5 C6 117.62(15) . . ?
C4 C5 C6 123.81(18) . . ?
C17 C16 C15 101.94(18) . . ?
C17 C16 H16A 111.4 . . ?
C17 C16 H16B 111.4 . . ?
C15 C16 H16A 111.4 . . ?
C15 C16 H16B 111.4 . . ?
H16A C16 H16B 109.2 . . ?
C1 C6 N2 120.35(16) . . ?
C5 C6 N2 124.67(16) . . ?
C5 C6 C1 114.56(15) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.13(18) . . ?
C13 C12 H12 120.4 . . ?
C21 C20 C19 105.84(17) . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
F3 C13 C8 117.97(15) . . ?
F3 C13 C12 118.17(16) . . ?
C12 C13 C8 123.85(17) . . ?
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 I1 3.0796(2) . ?
Nd1 I2 3.0869(2) . ?
Nd1 O2 2.5083(12) . ?
Nd1 O3 2.4319(11) . ?
Nd1 O1 2.4667(11) . ?
Nd1 N1 2.5426(15) . ?
Nd1 N2 2.4341(15) . ?
F1 C1 1.350(2) . ?
F4 C9 1.355(2) . ?
F3 C13 1.354(2) . ?
O2 C18 1.448(2) . ?
O2 C21 1.448(2) . ?
O3 C17 1.456(2) . ?
O3 C14 1.463(2) . ?
F2 C5 1.362(2) . ?
O1 C25 1.4593(19) . ?
O1 C22 1.467(2) . ?
N1 C7 1.323(2) . ?
N1 C8 1.401(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(3) . ?
C23 C22 1.510(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.513(2) . ?
N2 C7 1.319(2) . ?
N2 C6 1.400(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.521(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.498(3) . ?
C7 H7 0.9500 . ?
C11 H11 0.9500 . ?
C11 C10 1.382(3) . ?
C11 C12 1.384(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.498(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(3) . ?
C2 C1 1.375(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.377(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C9 C8 1.397(2) . ?
C1 C6 1.390(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.513(3) . ?
C8 C13 1.396(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.515(3) . ?
C15 C16 1.504(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C5 C6 1.390(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.376(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Nd1 O2 C18 C19 -154.50(12) . . . . ?
Nd1 O2 C21 C20 151.40(16) . . . . ?
Nd1 O3 C17 C16 -163.71(13) . . . . ?
Nd1 O3 C14 C15 -171.42(15) . . . . ?
Nd1 O1 C25 C24 -169.80(10) . . . . ?
Nd1 O1 C22 C23 -165.48(10) . . . . ?
Nd1 N1 C7 N2 9.53(16) . . . . ?
Nd1 N1 C8 C9 31.0(3) . . . . ?
Nd1 N1 C8 C13 -147.12(18) . . . . ?
Nd1 N2 C7 N1 -10.02(17) . . . . ?
Nd1 N2 C6 C1 72.7(2) . . . . ?
Nd1 N2 C6 C5 -99.4(2) . . . . ?
F1 C1 C6 N2 7.5(2) . . . . ?
F1 C1 C6 C5 -179.59(15) . . . . ?
F4 C9 C8 N1 2.4(3) . . . . ?
F4 C9 C8 C13 -179.29(15) . . . . ?
O2 C18 C19 C20 -17.7(2) . . . . ?
O2 C21 C20 C19 26.0(3) . . . . ?
O3 C17 C16 C15 -37.3(2) . . . . ?
F2 C5 C6 N2 -7.0(3) . . . . ?
F2 C5 C6 C1 -179.52(16) . . . . ?
N1 C8 C13 F3 0.1(3) . . . . ?
N1 C8 C13 C12 179.10(17) . . . . ?
C23 C24 C25 O1 -33.12(17) . . . . ?
C24 C23 C22 O1 -31.34(17) . . . . ?
C25 O1 C22 C23 11.01(18) . . . . ?
C18 O2 C21 C20 -38.0(2) . . . . ?
C18 C19 C20 C21 -5.0(3) . . . . ?
C21 O2 C18 C19 34.87(19) . . . . ?
C7 N1 C8 C9 -137.75(18) . . . . ?
C7 N1 C8 C13 44.2(2) . . . . ?
C7 N2 C6 C1 -136.68(18) . . . . ?
C7 N2 C6 C5 51.2(3) . . . . ?
C11 C10 C9 F4 178.81(16) . . . . ?
C11 C10 C9 C8 0.3(3) . . . . ?
C11 C12 C13 F3 178.51(16) . . . . ?
C11 C12 C13 C8 -0.5(3) . . . . ?
C17 O3 C14 C15 4.1(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C2 C1 C6 N2 -171.38(17) . . . . ?
C2 C1 C6 C5 1.5(3) . . . . ?
C3 C2 C1 F1 -179.53(16) . . . . ?
C3 C2 C1 C6 -0.6(3) . . . . ?
C3 C4 C5 F2 178.96(18) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C10 C9 C8 N1 -179.08(17) . . . . ?
C10 C9 C8 C13 -0.8(3) . . . . ?
C4 C5 C6 N2 170.69(18) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C22 O1 C25 C24 14.00(18) . . . . ?
C22 C23 C24 C25 39.33(17) . . . . ?
C9 C8 C13 F3 -178.14(15) . . . . ?
C9 C8 C13 C12 0.9(3) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C8 N1 C7 N2 -176.18(15) . . . . ?
C14 O3 C17 C16 20.9(2) . . . . ?
C14 C15 C16 C17 39.6(2) . . . . ?
C16 C15 C14 O3 -27.3(2) . . . . ?
C6 N2 C7 N1 -170.60(15) . . . . ?
C12 C11 C10 C9 0.1(3) . . . . ?
