# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NdTTA3_Azopyridine_90K
_database_code_depnum_ccdc_archive 'CCDC 1900260'
loop_
_audit_author_name
_audit_author_address
'Keiko Komori-Orisaku'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_NdTTA3_Azopyridine_90K 
;
PROBLEM: Check Calcd Resid. Dens.  2.07A   From O6             -3.75 eA-3
RESPONSE: The residual electronic density is due to unresolved disorder
;
_vrf_PLAT213_NdTTA3_Azopyridine_90K 
;
PROBLEM: Atom F2              has ADP max/min Ratio .....        4.8 prolat
RESPONSE:  DELU and SIMU restraints were applied to atoms in the disordered chains. Several of the atoms were still not ideally shaped because crystal structure measurement was performed at high temperature, however, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT220_NdTTA3_Azopyridine_90K 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.4 Ratio
RESPONSE:  DELU and SIMU restraints were applied to atoms in the disordered chains. Several of the atoms were still not ideally shaped because crystal structure measurement was performed at high temperature, however, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT910_NdTTA3_Azopyridine_90K 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE:  DELU and SIMU restraints were applied to atoms in the disordered chains. Several of the atoms were still not ideally shaped because crystal structure measurement was performed at high temperature, however, this does not indicate an incorrect atom-type assignment.
;
_vrf_PLAT972_NdTTA3_Azopyridine_90K_2 
;
PROBLEM: Check Calcd Resid. Dens.  0.81A   From Nd1            -3.48 eA-3
RESPONSE: The residual electronic density is due to unresolved disorder
;
# Added during the CSD deposition process: Thursday 28 February 2019 12:36 PM
# end Validation Reply Form


_audit_creation_date             2019-02-28T20:09:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Dimethoxy-tris(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato)-neodymium(III) 4,4-azopyridine'
_chemical_formula_moiety         'C26 H20 F9 Nd O8 S3, 0.5(C10 H8 N4)'
_chemical_formula_sum            'C31 H24 F9 N2 Nd O8 S3'
_chemical_formula_weight         963.94
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9488(12)
_cell_length_b                   18.0795(17)
_cell_length_c                   19.0595(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.326(8)
_cell_angle_gamma                90
_cell_volume                     3620.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    36487
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      26.38

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.106
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.835
_shelx_estimated_absorpt_T_min   0.662
_shelx_estimated_absorpt_T_max   0.84

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   rotating-anode
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_number            46529
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.169
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             7324
_reflns_number_gt                7084
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    MERCURY
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+25.5422P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7324
_refine_ls_number_parameters     586
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.1101
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.483
_refine_ls_restrained_S_all      1.474
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.29
_refine_diff_density_min         -3.063
_refine_diff_density_rms         0.143

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'

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 0.46828(3) 0.48776(2) 0.20422(2) 0.00895(9) Uani 1 1 d . . . . .
F1 F 0.7913(4) 0.4496(3) 0.0703(2) 0.0398(11) Uani 1 1 d . . . . .
F2 F 0.9128(4) 0.3685(4) 0.1371(2) 0.0664(19) Uani 1 1 d . . . . .
F3 F 0.7295(5) 0.3377(3) 0.0674(2) 0.0404(11) Uani 1 1 d . . . . .
F4 F 0.213(3) 0.327(2) -0.0157(19) 0.063(10) Uani 0.4538 1 d . . P A 11
F5 F 0.086(4) 0.422(2) -0.002(2) 0.043(7) Uani 0.4538 1 d . U P A 11
F6 F 0.051(5) 0.326(3) 0.017(3) 0.064(13) Uani 0.4538 1 d . . P A 11
F4B F 0.222(3) 0.3419(17) -0.0198(16) 0.052(7) Uani 0.5462 1 d . . P A 12
F5B F 0.119(3) 0.428(2) -0.0122(18) 0.046(7) Uani 0.5462 1 d . . P A 12
F6B F 0.061(4) 0.3117(19) 0.017(2) 0.042(6) Uani 0.5462 1 d . . P A 12
F7 F 0.381(4) 0.654(2) 0.401(2) 0.017(4) Uani 0.4832 1 d . U P B 21
F8 F 0.480(3) 0.560(3) 0.460(2) 0.024(4) Uani 0.4832 1 d . U P B 21
F9 F 0.577(3) 0.6668(14) 0.4670(14) 0.023(4) Uani 0.4832 1 d . U P B 21
F7B F 0.363(4) 0.6427(18) 0.401(2) 0.020(5) Uani 0.5168 1 d . . P B 22
F8B F 0.504(3) 0.567(2) 0.467(2) 0.021(4) Uani 0.5168 1 d . U P B 22
F9B F 0.552(2) 0.6817(13) 0.4560(12) 0.020(3) Uani 0.5168 1 d . U P B 22
O1 O 0.6364(4) 0.4306(2) 0.2963(2) 0.0166(9) Uani 1 1 d . . . . .
O2 O 0.6176(4) 0.4332(2) 0.1479(2) 0.0164(9) Uani 1 1 d . . . . .
O3 O 0.3275(4) 0.4198(2) 0.1039(2) 0.0150(9) Uani 1 1 d . . . . .
O4 O 0.3666(4) 0.3910(2) 0.2541(2) 0.0130(8) Uani 1 1 d . . . . .
O5 O 0.6119(4) 0.5907(2) 0.2220(2) 0.0155(9) Uani 1 1 d . . . . .
O6 O 0.4628(4) 0.5522(2) 0.3138(2) 0.0147(9) Uani 1 1 d . . . . .
O7 O 0.2543(4) 0.5424(2) 0.1901(2) 0.0167(9) Uani 1 1 d D . . . .
H7A H 0.229(7) 0.539(4) 0.224(3) 0.02(2) Uiso 1 1 d D . . . .
O8 O 0.4304(4) 0.5527(2) 0.0809(2) 0.0146(9) Uani 1 1 d D . . . .
H8A H 0.391(7) 0.521(3) 0.058(4) 0.04(2) Uiso 1 1 d D . . . .
C1 C 0.7929(6) 0.3910(4) 0.1127(4) 0.0277(16) Uani 1 1 d . . . . .
C2 C 0.7293(6) 0.4070(3) 0.1727(3) 0.0167(13) Uani 1 1 d . . . . .
C3 C 0.7946(6) 0.3897(4) 0.2433(3) 0.0203(14) Uani 1 1 d . . . . .
H3 H 0.879018 0.371288 0.253027 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7406(6) 0.3983(3) 0.3024(3) 0.0137(12) Uani 1 1 d . . . . .
S1 S 0.73079(17) 0.36962(10) 0.44150(9) 0.0259(4) Uani 1 1 d . . . . .
C5 C 0.8074(6) 0.3676(3) 0.3735(3) 0.0157(13) Uani 1 1 d . . . . .
C6 C 0.9277(6) 0.3306(3) 0.3957(3) 0.0193(14) Uani 1 1 d . U . . .
H6 H 0.983386 0.322371 0.366216 0.023 Uiso 1 1 calc R U . . .
C7 C 0.9495(7) 0.3079(4) 0.4706(4) 0.0310(17) Uani 1 1 d . . . . .
H7 H 1.02484 0.283287 0.497359 0.037 Uiso 1 1 calc R U . . .
C8 C 0.8534(7) 0.3248(4) 0.4999(4) 0.0275(16) Uani 1 1 d . . . . .
H8 H 0.854865 0.3125 0.548636 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1526(6) 0.3633(4) 0.0228(3) 0.0185(14) Uani 1 1 d . . . . .
C10 C 0.2356(6) 0.3759(3) 0.1013(3) 0.0130(12) Uani 1 1 d . . . . .
C11 C 0.2047(6) 0.3396(3) 0.1569(3) 0.0146(12) Uani 1 1 d . . . . .
H11 H 0.132886 0.307633 0.144992 0.017 Uiso 1 1 calc R U . . .
C12 C 0.2740(5) 0.3471(3) 0.2313(3) 0.0107(11) Uani 1 1 d . . . . .
C13 C 0.2403(6) 0.3011(3) 0.2867(3) 0.0138(12) Uani 1 1 d . . . . .
C14A C 0.142(2) 0.2349(13) 0.2745(14) 0.017(3) Uani 0.5154 1 d . U P C 41
H14A H 0.087463 0.215535 0.230383 0.02 Uiso 0.5154 1 calc R U P C 41
S2A S 0.3284(6) 0.3052(4) 0.3738(4) 0.0142(12) Uani 0.5154 1 d . . P C 41
C15A C 0.2602(18) 0.2472(12) 0.4032(12) 0.018(3) Uani 0.5154 1 d . U P C 41
H15A H 0.286631 0.236189 0.453974 0.022 Uiso 0.5154 1 calc R U P C 41
C16A C 0.160(2) 0.2095(11) 0.3585(12) 0.018(4) Uani 0.5154 1 d . . P C 41
H16A H 0.109464 0.173936 0.374089 0.021 Uiso 0.5154 1 calc R U P C 41
S2B S 0.1216(7) 0.2422(4) 0.2689(4) 0.0246(14) Uiso 0.4846 1 d . U P C 42
C14B C 0.307(3) 0.2994(18) 0.3616(16) 0.019(9) Uiso 0.4846 1 d . . P C 42
H14B H 0.380043 0.327621 0.385792 0.023 Uiso 0.4846 1 calc R U P C 42
C15B C 0.235(2) 0.2397(13) 0.3973(14) 0.016(3) Uiso 0.4846 1 d . U P C 42
H15B H 0.254833 0.224371 0.446955 0.02 Uiso 0.4846 1 calc R U P C 42
C16B C 0.138(2) 0.2161(15) 0.3410(12) 0.017(6) Uiso 0.4846 1 d . . P C 42
H16B H 0.080095 0.180959 0.349923 0.02 Uiso 0.4846 1 calc R U P C 42
C17 C 0.4910(6) 0.6222(3) 0.4203(3) 0.0184(13) Uani 1 1 d . . . . .
C18 C 0.5320(5) 0.6012(3) 0.3528(3) 0.0131(12) Uani 1 1 d . . . . .
C19 C 0.6345(6) 0.6385(3) 0.3409(3) 0.0163(13) Uani 1 1 d . . . . .
H19 H 0.683016 0.670091 0.378212 0.02 Uiso 1 1 calc R U . . .
C20 C 0.6702(6) 0.6316(3) 0.2754(3) 0.0145(12) Uani 1 1 d . . . . .
C21 C 0.7784(6) 0.6744(3) 0.2670(3) 0.0182(13) Uani 1 1 d D . . . .
S3B S 0.8719(19) 0.7228(12) 0.3325(10) 0.018(4) Uiso 0.193 1 d D . P D 31
C22B C 0.806(8) 0.677(5) 0.198(3) 0.030(17) Uiso 0.193 1 d D U P D 31
H22B H 0.755442 0.654292 0.154274 0.036 Uiso 0.193 1 calc R U P D 31
C23B C 0.921(7) 0.719(4) 0.204(4) 0.029(16) Uiso 0.193 1 d D U P D 31
H23B H 0.961959 0.726329 0.166346 0.035 Uiso 0.193 1 calc R U P D 31
C24B C 0.961(10) 0.748(7) 0.277(4) 0.08(4) Uiso 0.193 1 d D . P D 31
H24B H 1.033677 0.779191 0.293766 0.093 Uiso 0.193 1 calc R U P D 31
C22A C 0.8726(16) 0.7159(9) 0.3177(9) 0.024(4) Uani 0.807 1 d D . P D 32
H22A H 0.876303 0.719791 0.367936 0.029 Uiso 0.807 1 calc R U P D 32
S3A S 0.8085(4) 0.6777(3) 0.1844(2) 0.0233(7) Uani 0.807 1 d . . P D 32
C23A C 0.9356(13) 0.7346(9) 0.2176(8) 0.026(3) Uani 0.807 1 d . . P D 32
H23A H 0.985677 0.753621 0.188289 0.031 Uiso 0.807 1 calc R U P D 32
C24A C 0.9583(13) 0.7499(9) 0.2877(9) 0.027(4) Uani 0.807 1 d D . P D 32
H24A H 1.025713 0.780793 0.314335 0.032 Uiso 0.807 1 calc R U P D 32
C25 C 0.5253(6) 0.5835(4) 0.0496(3) 0.0186(13) Uani 1 1 d . . . . .
H25A H 0.548972 0.633068 0.069607 0.028 Uiso 1 1 calc R U . . .
H25B H 0.490392 0.586645 -0.003633 0.028 Uiso 1 1 calc R U . . .
H25C H 0.600749 0.551636 0.061579 0.028 Uiso 1 1 calc R U . . .
C26 C 0.1451(6) 0.5552(4) 0.1301(3) 0.0189(13) Uani 1 1 d . . . . .
H26A H 0.170408 0.557284 0.08474 0.028 Uiso 1 1 calc R U . . .
H26B H 0.105714 0.602233 0.137222 0.028 Uiso 1 1 calc R U . . .
H26C H 0.083982 0.514906 0.127033 0.028 Uiso 1 1 calc R U . . .
N1 N 0.1552(5) 0.5197(3) 0.3048(3) 0.0182(11) Uani 1 1 d . . . . .
N2 N 0.0497(5) 0.4852(3) 0.4998(3) 0.0268(12) Uani 1 1 d . . . . .
C27 C 0.2303(6) 0.4872(4) 0.3645(3) 0.0212(13) Uani 1 1 d . . . . .
H27 H 0.312706 0.471724 0.363429 0.025 Uiso 1 1 calc R U . . .
C28 C 0.1953(7) 0.4749(4) 0.4273(4) 0.0229(14) Uani 1 1 d . . . . .
H28 H 0.251309 0.450571 0.467932 0.027 Uiso 1 1 calc R U . . .
C29 C 0.0770(7) 0.4985(3) 0.4301(3) 0.0219(14) Uani 1 1 d . . . . .
C30 C -0.0042(7) 0.5312(4) 0.3684(4) 0.0263(16) Uani 1 1 d . . . . .
H30 H -0.087487 0.546426 0.367763 0.032 Uiso 1 1 calc R U . . .
C31 C 0.0404(7) 0.5406(4) 0.3081(4) 0.0261(15) Uani 1 1 d . . . . .
H31 H -0.014505 0.563635 0.266187 0.031 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.391(4) . ?
Nd1 O5 2.398(4) . ?
Nd1 O2 2.406(4) . ?
Nd1 O6 2.407(4) . ?
Nd1 O4 2.408(4) . ?
Nd1 O3 2.425(4) . ?
Nd1 O7 2.487(4) . ?
Nd1 O8 2.554(4) . ?
F1 C1 1.328(8) . ?
F2 C1 1.328(8) . ?
F3 C1 1.348(9) . ?
F4 C9 1.30(3) . ?
F5 C9 1.30(4) . ?
F6 C9 1.27(5) . ?
F4B C9 1.31(3) . ?
F5B C9 1.34(3) . ?
F6B C9 1.35(4) . ?
F7 C17 1.30(5) . ?
F8 C17 1.38(5) . ?
F9 C17 1.36(3) . ?
F7B C17 1.39(4) . ?
F8B C17 1.31(4) . ?
F9B C17 1.35(3) . ?
O1 C4 1.258(7) . ?
O2 C2 1.272(7) . ?
O3 C10 1.272(7) . ?
O4 C12 1.264(7) . ?
O5 C20 1.274(7) . ?
O6 C18 1.262(7) . ?
O7 C26 1.421(7) . ?
O7 H7A 0.78(3) . ?
O8 C25 1.447(7) . ?
O8 H8A 0.78(3) . ?
C1 C2 1.525(9) . ?
C2 C3 1.371(9) . ?
C3 C4 1.420(9) . ?
C3 H3 0.95 . ?
C4 C5 1.458(8) . ?
S1 C8 1.691(7) . ?
S1 C5 1.730(6) . ?
C5 C6 1.431(9) . ?
C6 C7 1.439(9) . ?
C6 H6 0.95 . ?
C7 C8 1.357(11) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.533(8) . ?
C10 C11 1.368(8) . ?
C11 C12 1.414(8) . ?
C11 H11 0.95 . ?
C12 C13 1.470(8) . ?
C13 C14B 1.41(3) . ?
C13 C14A 1.58(2) . ?
C13 S2B 1.641(10) . ?
C13 S2A 1.669(9) . ?
C14A C16A 1.62(3) . ?
C14A H14A 0.95 . ?
S2A C15A 1.49(2) . ?
C15A C16A 1.37(3) . ?
C15A H15A 0.95 . ?
C16A H16A 0.95 . ?
S2B C16B 1.42(2) . ?
C14B C15B 1.60(4) . ?
C14B H14B 0.95 . ?
C15B C16B 1.34(3) . ?
C15B H15B 0.95 . ?
C16B H16B 0.95 . ?
C17 C18 1.525(8) . ?
C18 C19 1.383(8) . ?
C19 C20 1.415(9) . ?
C19 H19 0.95 . ?
C20 C21 1.461(8) . ?
C21 C22A 1.414(16) . ?
C21 C22B 1.43(3) . ?
C21 S3B 1.63(2) . ?
C21 S3A 1.698(7) . ?
S3B C24B 1.69(3) . ?
C22B C23B 1.45(3) . ?
C22B H22B 0.95 . ?
C23B C24B 1.45(3) . ?
C23B H23B 0.95 . ?
C24B H24B 0.95 . ?
C22A C24A 1.374(16) . ?
C22A H22A 0.95 . ?
S3A C23A 1.704(13) . ?
C23A C24A 1.32(2) . ?
C23A H23A 0.95 . ?
C24A H24A 0.95 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
N1 C31 1.332(9) . ?
N1 C27 1.338(8) . ?
N2 N2 1.214(11) 3_566 ?
N2 C29 1.462(8) . ?
C27 C28 1.373(9) . ?
C27 H27 0.95 . ?
C28 C29 1.379(10) . ?
C28 H28 0.95 . ?
C29 C30 1.390(10) . ?
C30 C31 1.379(9) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?

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 O5 83.82(14) . . ?
O1 Nd1 O2 70.78(14) . . ?
O5 Nd1 O2 83.12(14) . . ?
O1 Nd1 O6 76.94(14) . . ?
O5 Nd1 O6 71.14(14) . . ?
O2 Nd1 O6 140.49(14) . . ?
O1 Nd1 O4 75.07(14) . . ?
O5 Nd1 O4 149.92(13) . . ?
O2 Nd1 O4 109.02(14) . . ?
O6 Nd1 O4 83.23(13) . . ?
O1 Nd1 O3 123.16(14) . . ?
O5 Nd1 O3 138.67(14) . . ?
O2 Nd1 O3 78.57(14) . . ?
O6 Nd1 O3 139.79(14) . . ?
O4 Nd1 O3 71.41(13) . . ?
O1 Nd1 O7 139.35(14) . . ?
O5 Nd1 O7 105.50(14) . . ?
O2 Nd1 O7 148.49(14) . . ?
O6 Nd1 O7 69.47(14) . . ?
O4 Nd1 O7 78.80(14) . . ?
O3 Nd1 O7 75.24(14) . . ?
O1 Nd1 O8 139.99(14) . . ?
O5 Nd1 O8 72.78(14) . . ?
O2 Nd1 O8 74.50(14) . . ?
O6 Nd1 O8 122.59(14) . . ?
O4 Nd1 O8 136.36(13) . . ?
O3 Nd1 O8 66.74(14) . . ?
O7 Nd1 O8 79.23(14) . . ?
C4 O1 Nd1 139.4(4) . . ?
C2 O2 Nd1 133.6(4) . . ?
C10 O3 Nd1 131.9(4) . . ?
C12 O4 Nd1 137.3(4) . . ?
C20 O5 Nd1 136.5(4) . . ?
C18 O6 Nd1 133.9(4) . . ?
C26 O7 Nd1 134.9(4) . . ?
C26 O7 H7A 105(5) . . ?
Nd1 O7 H7A 115(5) . . ?
C25 O8 Nd1 127.4(3) . . ?
C25 O8 H8A 114(6) . . ?
Nd1 O8 H8A 96(6) . . ?
F1 C1 F2 107.5(6) . . ?
F1 C1 F3 105.3(5) . . ?
F2 C1 F3 106.6(6) . . ?
F1 C1 C2 111.9(6) . . ?
F2 C1 C2 114.3(5) . . ?
F3 C1 C2 110.7(6) . . ?
O2 C2 C3 129.2(6) . . ?
O2 C2 C1 112.7(5) . . ?
C3 C2 C1 118.1(6) . . ?
C2 C3 C4 122.3(6) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
O1 C4 C3 123.2(6) . . ?
O1 C4 C5 117.9(5) . . ?
C3 C4 C5 118.9(5) . . ?
C8 S1 C5 91.2(3) . . ?
C6 C5 C4 129.2(6) . . ?
C6 C5 S1 112.9(5) . . ?
C4 C5 S1 117.8(5) . . ?
C5 C6 C7 107.9(6) . . ?
C5 C6 H6 126 . . ?
C7 C6 H6 126 . . ?
C8 C7 C6 114.4(6) . . ?
C8 C7 H7 122.8 . . ?
C6 C7 H7 122.8 . . ?
C7 C8 S1 113.6(5) . . ?
C7 C8 H8 123.2 . . ?
S1 C8 H8 123.2 . . ?
F6 C9 F5 91(3) . . ?
F6 C9 F4 105(3) . . ?
F5 C9 F4 122(2) . . ?
F4B C9 F5B 94.2(19) . . ?
F4B C9 F6B 107(2) . . ?
F5B C9 F6B 118(2) . . ?
F6 C9 C10 115(2) . . ?
F5 C9 C10 110.2(19) . . ?
F4 C9 C10 111.7(16) . . ?
F4B C9 C10 111.2(15) . . ?
F5B C9 C10 111.3(16) . . ?
F6B C9 C10 113.8(18) . . ?
O3 C10 C11 129.4(6) . . ?
O3 C10 C9 112.1(5) . . ?
C11 C10 C9 118.5(5) . . ?
C10 C11 C12 123.4(6) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
O4 C12 C11 123.9(5) . . ?
O4 C12 C13 116.5(5) . . ?
C11 C12 C13 119.6(5) . . ?
C14B C13 C12 125.2(14) . . ?
C12 C13 C14A 128.3(10) . . ?
C14B C13 S2B 110.5(14) . . ?
C12 C13 S2B 124.3(5) . . ?
C12 C13 S2A 119.8(5) . . ?
C14A C13 S2A 111.0(10) . . ?
C13 C14A C16A 100.3(16) . . ?
C13 C14A H14A 129.9 . . ?
C16A C14A H14A 129.9 . . ?
C15A S2A C13 97.6(9) . . ?
C16A C15A S2A 121.1(19) . . ?
C16A C15A H15A 119.4 . . ?
S2A C15A H15A 119.4 . . ?
C15A C16A C14A 109.2(17) . . ?
C15A C16A H16A 125.4 . . ?
C14A C16A H16A 125.4 . . ?
C16B S2B C13 97.8(12) . . ?
C13 C14B C15B 105(2) . . ?
C13 C14B H14B 127.3 . . ?
C15B C14B H14B 127.3 . . ?
C16B C15B C14B 104(2) . . ?
C16B C15B H15B 127.9 . . ?
C14B C15B H15B 127.9 . . ?
C15B C16B S2B 122(2) . . ?
C15B C16B H16B 119 . . ?
S2B C16B H16B 119 . . ?
F8B C17 F9B 108.5(14) . . ?
F7 C17 F9 109.6(18) . . ?
F7 C17 F8 108(2) . . ?
F9 C17 F8 106.2(16) . . ?
F8B C17 F7B 107(2) . . ?
F9B C17 F7B 103.8(17) . . ?
F7 C17 C18 110(2) . . ?
F8B C17 C18 112.4(18) . . ?
F9B C17 C18 113.8(12) . . ?
F9 C17 C18 112.7(14) . . ?
F8 C17 C18 110(2) . . ?
F7B C17 C18 111.1(19) . . ?
O6 C18 C19 128.7(6) . . ?
O6 C18 C17 113.7(5) . . ?
C19 C18 C17 117.5(5) . . ?
C18 C19 C20 122.7(6) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
O5 C20 C19 123.7(6) . . ?
O5 C20 C21 117.4(5) . . ?
C19 C20 C21 118.9(6) . . ?
C22A C21 C20 131.7(8) . . ?
C22B C21 C20 120(3) . . ?
C22B C21 S3B 116(3) . . ?
C20 C21 S3B 123.8(8) . . ?
C22A C21 S3A 108.7(8) . . ?
C20 C21 S3A 119.6(5) . . ?
C21 S3B C24B 91(3) . . ?
C21 C22B C23B 110(6) . . ?
C21 C22B H22B 124.8 . . ?
C23B C22B H22B 124.8 . . ?
C24B C23B C22B 107(7) . . ?
C24B C23B H23B 126.7 . . ?
C22B C23B H23B 126.7 . . ?
C23B C24B S3B 116(6) . . ?
C23B C24B H24B 122.1 . . ?
S3B C24B H24B 122.1 . . ?
C24A C22A C21 114.0(13) . . ?
C24A C22A H22A 123 . . ?
C21 C22A H22A 123 . . ?
C21 S3A C23A 91.6(6) . . ?
C24A C23A S3A 113.9(10) . . ?
C24A C23A H23A 123.1 . . ?
S3A C23A H23A 123.1 . . ?
C23A C24A C22A 111.8(12) . . ?
C23A C24A H24A 124.1 . . ?
C22A C24A H24A 124.1 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 N1 C27 116.6(5) . . ?
N2 N2 C29 110.2(7) 3_566 . ?
N1 C27 C28 123.8(6) . . ?
N1 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C29 118.6(6) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 118.9(6) . . ?
C28 C29 N2 114.7(6) . . ?
C30 C29 N2 126.4(6) . . ?
C31 C30 C29 117.8(6) . . ?
C31 C30 H30 121.1 . . ?
C29 C30 H30 121.1 . . ?
N1 C31 C30 124.3(6) . . ?
N1 C31 H31 117.8 . . ?
C30 C31 H31 117.8 . . ?

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 C2 C3 12.7(10) . . . . ?
Nd1 O2 C2 C1 -169.9(4) . . . . ?
F1 C1 C2 O2 53.1(8) . . . . ?
F2 C1 C2 O2 175.6(6) . . . . ?
F3 C1 C2 O2 -64.1(7) . . . . ?
F1 C1 C2 C3 -129.2(6) . . . . ?
F2 C1 C2 C3 -6.7(10) . . . . ?
F3 C1 C2 C3 113.6(7) . . . . ?
O2 C2 C3 C4 1.2(11) . . . . ?
C1 C2 C3 C4 -176.1(6) . . . . ?
Nd1 O1 C4 C3 3.4(10) . . . . ?
Nd1 O1 C4 C5 -175.8(4) . . . . ?
C2 C3 C4 O1 -9.1(10) . . . . ?
C2 C3 C4 C5 170.0(6) . . . . ?
O1 C4 C5 C6 -177.9(6) . . . . ?
C3 C4 C5 C6 2.9(10) . . . . ?
O1 C4 C5 S1 6.4(7) . . . . ?
C3 C4 C5 S1 -172.8(5) . . . . ?
C8 S1 C5 C6 1.2(5) . . . . ?
C8 S1 C5 C4 177.6(5) . . . . ?
C4 C5 C6 C7 -177.6(6) . . . . ?
S1 C5 C6 C7 -1.7(7) . . . . ?
C5 C6 C7 C8 1.6(8) . . . . ?
C6 C7 C8 S1 -0.8(8) . . . . ?
C5 S1 C8 C7 -0.2(6) . . . . ?
Nd1 O3 C10 C11 -16.9(9) . . . . ?
Nd1 O3 C10 C9 164.3(4) . . . . ?
F6 C9 C10 O3 -173(3) . . . . ?
F5 C9 C10 O3 -71.8(16) . . . . ?
F4 C9 C10 O3 67.6(19) . . . . ?
F4B C9 C10 O3 53.5(15) . . . . ?
F5B C9 C10 O3 -50.2(15) . . . . ?
F6B C9 C10 O3 174(2) . . . . ?
F6 C9 C10 C11 8(3) . . . . ?
F5 C9 C10 C11 109.2(16) . . . . ?
F4 C9 C10 C11 -111.4(19) . . . . ?
F4B C9 C10 C11 -125.5(15) . . . . ?
F5B C9 C10 C11 130.8(14) . . . . ?
F6B C9 C10 C11 -5(2) . . . . ?
O3 C10 C11 C12 1.4(10) . . . . ?
C9 C10 C11 C12 -179.8(5) . . . . ?
Nd1 O4 C12 C11 7.1(9) . . . . ?
Nd1 O4 C12 C13 -174.0(4) . . . . ?
C10 C11 C12 O4 4.1(9) . . . . ?
C10 C11 C12 C13 -174.8(5) . . . . ?
O4 C12 C13 C14B -3.8(18) . . . . ?
C11 C12 C13 C14B 175.2(17) . . . . ?
O4 C12 C13 C14A -171.7(11) . . . . ?
C11 C12 C13 C14A 7.3(13) . . . . ?
O4 C12 C13 S2B 178.5(5) . . . . ?
C11 C12 C13 S2B -2.5(8) . . . . ?
O4 C12 C13 S2A -3.4(8) . . . . ?
C11 C12 C13 S2A 175.5(5) . . . . ?
C12 C13 C14A C16A 177.6(10) . . . . ?
S2A C13 C14A C16A 8.5(15) . . . . ?
C12 C13 S2A C15A -176.7(10) . . . . ?
C14A C13 S2A C15A -6.6(13) . . . . ?
C13 S2A C15A C16A 1(2) . . . . ?
S2A C15A C16A C14A 4(3) . . . . ?
C13 C14A C16A C15A -7(2) . . . . ?
C14B C13 S2B C16B 1.6(18) . . . . ?
C12 C13 S2B C16B 179.6(12) . . . . ?
C12 C13 C14B C15B -178.7(12) . . . . ?
S2B C13 C14B C15B -1(2) . . . . ?
C13 C14B C15B C16B -1(3) . . . . ?
C14B C15B C16B S2B 2(3) . . . . ?
C13 S2B C16B C15B -2(3) . . . . ?
Nd1 O6 C18 C19 4.8(9) . . . . ?
Nd1 O6 C18 C17 -177.4(4) . . . . ?
F7 C17 C18 O6 -66.2(17) . . . . ?
F8B C17 C18 O6 65.6(14) . . . . ?
F9B C17 C18 O6 -170.6(8) . . . . ?
F9 C17 C18 O6 171.0(9) . . . . ?
F8 C17 C18 O6 52.6(15) . . . . ?
F7B C17 C18 O6 -53.9(14) . . . . ?
F7 C17 C18 C19 111.8(16) . . . . ?
F8B C17 C18 C19 -116.3(13) . . . . ?
F9B C17 C18 C19 7.4(10) . . . . ?
F9 C17 C18 C19 -11.0(11) . . . . ?
F8 C17 C18 C19 -129.4(15) . . . . ?
F7B C17 C18 C19 124.2(14) . . . . ?
O6 C18 C19 C20 6.9(10) . . . . ?
C17 C18 C19 C20 -170.8(5) . . . . ?
Nd1 O5 C20 C19 -19.0(9) . . . . ?
Nd1 O5 C20 C21 162.0(4) . . . . ?
C18 C19 C20 O5 -0.2(10) . . . . ?
C18 C19 C20 C21 178.7(6) . . . . ?
O5 C20 C21 C22A -169.7(11) . . . . ?
C19 C20 C21 C22A 11.3(14) . . . . ?
O5 C20 C21 C22B 8(5) . . . . ?
C19 C20 C21 C22B -171(5) . . . . ?
O5 C20 C21 S3B -173.6(10) . . . . ?
C19 C20 C21 S3B 7.5(12) . . . . ?
O5 C20 C21 S3A 8.7(8) . . . . ?
C19 C20 C21 S3A -170.3(5) . . . . ?
C22B C21 S3B C24B -3(7) . . . . ?
C20 C21 S3B C24B 179(5) . . . . ?
C20 C21 C22B C23B -177(5) . . . . ?
S3B C21 C22B C23B 5(9) . . . . ?
C21 C22B C23B C24B -4(12) . . . . ?
C22B C23B C24B S3B 2(13) . . . . ?
C21 S3B C24B C23B 0(10) . . . . ?
C20 C21 C22A C24A -178.7(11) . . . . ?
S3A C21 C22A C24A 2.7(17) . . . . ?
C22A C21 S3A C23A -2.2(10) . . . . ?
C20 C21 S3A C23A 179.0(7) . . . . ?
C21 S3A C23A C24A 1.4(14) . . . . ?
S3A C23A C24A C22A 0(2) . . . . ?
C21 C22A C24A C23A -2(2) . . . . ?
C31 N1 C27 C28 0.0(10) . . . . ?
N1 C27 C28 C29 -1.4(10) . . . . ?
C27 C28 C29 C30 2.6(9) . . . . ?
C27 C28 C29 N2 -178.1(6) . . . . ?
N2 N2 C29 C28 172.5(7) 3_566 . . . ?
N2 N2 C29 C30 -8.3(11) 3_566 . . . ?
C28 C29 C30 C31 -2.4(9) . . . . ?
N2 C29 C30 C31 178.4(6) . . . . ?
C27 N1 C31 C30 0.2(10) . . . . ?
C29 C30 C31 N1 1.0(11) . . . . ?

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
_geom_hbond_publ_flag
O7 H7A N1 0.78(3) 1.95(3) 2.732(6) 174(8) . yes
O8 H8A O3 0.78(3) 2.22(7) 2.741(6) 125(7) . yes


_exptl_crystal_preparation       
'Magnetic properties,Luminescent,Magnetic properties,Luminescent'

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NdTTA3_4OHpy_296K
_database_code_depnum_ccdc_archive 'CCDC 1900262'
loop_
_audit_author_name
_audit_author_address
'Keiko Komori-Orisaku'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-02-28 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_NdTTA3_4OHpy_296K   
;
PROBLEM: Hirshfeld Test Diff for    C22      --C23      .        9.0 s.u.
RESPONSE: Few of the atoms were still deviated from the ideal shape, however, this does not shown an incorrect atom-type assignment.
;
# Added during the CSD deposition process: Thursday 28 February 2019 12:36 PM
# end Validation Reply Form


_audit_creation_date             2019-02-28T20:38:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
4-pyridinol-aqua-tris(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato)-neodymium
_chemical_formula_moiety         'C29 H18 F9 N Nd O8 S3'
_chemical_formula_sum            'C29 H18 F9 N Nd O8 S3'
_chemical_formula_weight         919.86
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2196(3)
_cell_length_b                   12.3454(5)
_cell_length_c                   13.2336(5)
_cell_angle_alpha                79.269(6)
_cell_angle_beta                 84.424(6)
_cell_angle_gamma                81.211(6)
_cell_volume                     1617.09(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    14264
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.49

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.092
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.84
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.844

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_number            15634
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             7353
_reflns_number_gt                6664
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+0.9843P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7353
_refine_ls_number_parameters     485
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.846
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.111

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.61132(2) 0.14594(2) 0.31199(2) 0.01031(6) Uani 1 1 d . . . . .
S1 S 0.39905(8) 0.21794(7) -0.04045(7) 0.02141(18) Uani 1 1 d . . . . .
S3 S 0.22490(9) 0.46574(8) 0.26356(8) 0.0315(2) Uani 1 1 d . . . . .
F1 F 0.9180(2) -0.18144(17) 0.22111(18) 0.0350(5) Uani 1 1 d . . . . .
F2 F 0.9454(2) -0.13600(19) 0.05729(18) 0.0356(6) Uani 1 1 d . . . . .
F3 F 1.03761(18) -0.05477(18) 0.15486(19) 0.0326(5) Uani 1 1 d . . . . .
F4 F 0.97959(19) 0.31155(18) 0.41118(17) 0.0285(5) Uani 1 1 d . . . . .
F5 F 0.98977(19) 0.17341(18) 0.53666(18) 0.0319(5) Uani 1 1 d . . . . .
F6 F 0.9144(2) 0.3390(2) 0.56408(19) 0.0383(6) Uani 1 1 d . . . . .
F7 F 0.91991(18) 0.33935(17) 0.03633(15) 0.0236(4) Uani 1 1 d . . . . .
F8 F 0.81595(19) 0.50652(17) 0.01510(17) 0.0312(5) Uani 1 1 d . . . . .
F9 F 0.92149(18) 0.44067(18) 0.15173(17) 0.0277(5) Uani 1 1 d . . . . .
O1 O 0.5588(2) 0.14192(18) 0.13707(17) 0.0152(4) Uani 1 1 d . . . . .
O2 O 0.7789(2) 0.02028(18) 0.23887(17) 0.0159(5) Uani 1 1 d . . . . .
O3 O 0.5114(2) 0.20895(19) 0.46873(17) 0.0182(5) Uani 1 1 d . . . . .
O4 O 0.7804(2) 0.18476(19) 0.41232(17) 0.0173(5) Uani 1 1 d . . . . .
O5 O 0.7515(2) 0.27407(18) 0.20030(17) 0.0166(5) Uani 1 1 d . . . . .
O6 O 0.4804(2) 0.32257(18) 0.26236(17) 0.0170(5) Uani 1 1 d . . . . .
O7 O 0.40164(19) 0.07123(18) 0.34307(17) 0.0159(5) Uani 1 1 d . . . . .
O8 O 0.6504(2) -0.0252(2) 0.44441(19) 0.0188(5) Uani 1 1 d D . . . .
H8A H 0.658(6) -0.088(3) 0.433(5) 0.09(2) Uiso 1 1 d D . . . .
H8B H 0.624(4) -0.031(3) 0.505(2) 0.026(11) Uiso 1 1 d D . . . .
N1 N 0.0284(2) 0.1579(2) 0.2440(2) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.9264(3) -0.0953(3) 0.1449(3) 0.0195(7) Uani 1 1 d . . . . .
C2 C 0.8040(3) -0.0070(3) 0.1502(2) 0.0150(6) Uani 1 1 d . . . . .
C3 C 0.7367(3) 0.0292(3) 0.0633(2) 0.0154(6) Uani 1 1 d . . . . .
H3 H 0.772263 0.004666 0.002753 0.018 Uiso 1 1 calc R U . . .
C4 C 0.6148(3) 0.1028(3) 0.0607(2) 0.0136(6) Uani 1 1 d . . . . .
C5 C 0.5492(3) 0.1327(3) -0.0368(2) 0.0155(6) Uani 1 1 d . . . . .
C6 C 0.5913(3) 0.1018(3) -0.1334(2) 0.0161(6) Uani 1 1 d . . . . .
H6 H 0.668934 0.0551 -0.147027 0.019 Uiso 1 1 calc R U . . .
C7 C 0.4983(4) 0.1521(3) -0.2065(3) 0.0259(8) Uani 1 1 d . . . . .
H7 H 0.509005 0.142284 -0.274953 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3922(3) 0.2158(3) -0.1679(3) 0.0243(8) Uani 1 1 d . . . . .
H8 H 0.323258 0.254216 -0.206926 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9155(3) 0.2688(3) 0.4979(3) 0.0229(7) Uani 1 1 d . . . . .
C10 C 0.7775(3) 0.2469(3) 0.4789(2) 0.0161(6) Uani 1 1 d . . . . .
C11 C 0.6688(3) 0.2962(3) 0.5322(3) 0.0178(7) Uani 1 1 d . . . . .
H11 H 0.681527 0.341943 0.577879 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5374(3) 0.2787(3) 0.5190(2) 0.0148(6) Uani 1 1 d . . . . .
C13 C 0.4245(3) 0.3454(3) 0.5649(2) 0.0163(6) Uani 1 1 d D . . . .
S2A S 0.2680(2) 0.32275(18) 0.54580(17) 0.0201(4) Uani 0.8118 1 d D . P A 1
C14A C 0.4166(9) 0.4315(8) 0.6188(7) 0.029(2) Uani 0.8118 1 d . . P A 1
H14A H 0.491074 0.457762 0.635052 0.034 Uiso 0.8118 1 calc R U P A 1
C15A C 0.2852(16) 0.4769(12) 0.6475(13) 0.022(3) Uani 0.8118 1 d D . P A 1
H15A H 0.263693 0.533535 0.686191 0.027 Uiso 0.8118 1 calc R U P A 1
C16A C 0.1958(7) 0.4270(6) 0.6112(6) 0.0211(15) Uani 0.8118 1 d D . P A 1
H16A H 0.104481 0.446908 0.620505 0.025 Uiso 0.8118 1 calc R U P A 1
C14B C 0.294(2) 0.327(3) 0.549(3) 0.012(8) Uiso 0.1882 1 d D . P A 2
H14B H 0.270325 0.275666 0.513485 0.014 Uiso 0.1882 1 calc R U P A 2
C15B C 0.277(9) 0.473(7) 0.639(7) 0.04(2) Uiso 0.1882 1 d D . P A 2
H15B H 0.235176 0.534476 0.667097 0.048 Uiso 0.1882 1 calc R U P A 2
C16B C 0.208(3) 0.404(3) 0.599(3) 0.017(8) Uiso 0.1882 1 d D . P A 2
H16B H 0.115804 0.408793 0.604104 0.021 Uiso 0.1882 1 calc R U P A 2
S2B S 0.4330(10) 0.4392(9) 0.6339(8) 0.0157(19) Uiso 0.1882 1 d . . P A 2
C17 C 0.8439(3) 0.4146(3) 0.0853(3) 0.0198(7) Uani 1 1 d . . . . .
C18 C 0.7223(3) 0.3679(3) 0.1446(2) 0.0148(6) Uani 1 1 d . . . . .
C19 C 0.6024(3) 0.4355(3) 0.1354(3) 0.0186(7) Uani 1 1 d . . . . .
H19 H 0.597072 0.499871 0.085768 0.022 Uiso 1 1 calc R U . . .
C20 C 0.4859(3) 0.4111(3) 0.1989(2) 0.0147(6) Uani 1 1 d . . . . .
C21 C 0.3678(3) 0.4959(3) 0.1928(3) 0.0161(6) Uani 1 1 d . . . . .
C22 C 0.3536(3) 0.6058(3) 0.1390(3) 0.0167(7) Uani 1 1 d . . . . .
H22 H 0.420601 0.638965 0.097667 0.02 Uiso 1 1 calc R U . . .
C23 C 0.2222(3) 0.6590(3) 0.1567(3) 0.0279(8) Uani 1 1 d . . . . .
H23 H 0.192393 0.7317 0.126455 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1453(3) 0.5940(3) 0.2216(3) 0.0269(8) Uani 1 1 d . . . . .
H24 H 0.057171 0.617303 0.241354 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1292(3) 0.2093(3) 0.1928(3) 0.0198(7) Uani 1 1 d . . . . .
H25 H 0.11196 0.265614 0.136504 0.024 Uiso 1 1 calc R U . . .
C26 C 0.2556(3) 0.1803(3) 0.2223(3) 0.0183(7) Uani 1 1 d . . . . .
H26 H 0.323641 0.216123 0.185436 0.022 Uiso 1 1 calc R U . . .
C27 C 0.2843(3) 0.0961(3) 0.3084(2) 0.0145(6) Uani 1 1 d . . . . .
C28 C 0.1771(3) 0.0412(3) 0.3573(3) 0.0173(6) Uani 1 1 d . . . . .
H28 H 0.191517 -0.017379 0.412111 0.021 Uiso 1 1 calc R U . . .
C29 C 0.0520(3) 0.0743(3) 0.3239(3) 0.0204(7) Uani 1 1 d . . . . .
H29 H -0.017882 0.038334 0.357215 0.024 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 2.388(2) . ?
Nd1 O6 2.392(2) . ?
Nd1 O3 2.428(2) . ?
Nd1 O7 2.430(2) . ?
Nd1 O4 2.432(2) . ?
Nd1 O1 2.437(2) . ?
Nd1 O5 2.480(2) . ?
Nd1 O8 2.488(2) . ?
S1 C8 1.701(4) . ?
S1 C5 1.722(3) . ?
S3 C24 1.686(4) . ?
S3 C21 1.708(3) . ?
F1 C1 1.330(4) . ?
F2 C1 1.333(4) . ?
F3 C1 1.337(4) . ?
F4 C9 1.327(4) . ?
F5 C9 1.343(4) . ?
F6 C9 1.340(4) . ?
F7 C17 1.339(4) . ?
F8 C17 1.339(4) . ?
F9 C17 1.350(4) . ?
O1 C4 1.252(4) . ?
O2 C2 1.272(4) . ?
O3 C12 1.254(4) . ?
O4 C10 1.268(4) . ?
O5 C18 1.262(4) . ?
O6 C20 1.253(4) . ?
O7 C27 1.298(3) . ?
O8 H8A 0.81(3) . ?
O8 H8B 0.81(3) . ?
N1 C29 1.345(4) . ?
N1 C25 1.352(4) . ?
C1 C2 1.534(4) . ?
C2 C3 1.365(4) . ?
C3 C4 1.425(4) . ?
C3 H3 0.93 . ?
C4 C5 1.472(4) . ?
C5 C6 1.411(4) . ?
C6 C7 1.414(4) . ?
C6 H6 0.93 . ?
C7 C8 1.355(5) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C9 C10 1.528(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.425(4) . ?
C11 H11 0.93 . ?
C12 C13 1.462(4) . ?
C13 C14A 1.375(10) . ?
C13 C14B 1.43(2) . ?
C13 S2B 1.619(11) . ?
C13 S2A 1.715(4) . ?
S2A C16A 1.718(7) . ?
C14A C15A 1.418(19) . ?
C14A H14A 0.93 . ?
C15A C16A 1.346(12) . ?
C15A H15A 0.93 . ?
C16A H16A 0.93 . ?
C14B C16B 1.40(3) . ?
C14B H14B 0.93 . ?
C15B C16B 1.39(3) . ?
C15B S2B 1.58(10) . ?
C15B H15B 0.93 . ?
C16B H16B 0.93 . ?
C17 C18 1.534(4) . ?
C18 C19 1.375(4) . ?
C19 C20 1.427(5) . ?
C19 H19 0.93 . ?
C20 C21 1.470(4) . ?
C21 C22 1.404(4) . ?
C22 C23 1.420(4) . ?
C22 H22 0.93 . ?
C23 C24 1.343(5) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
C25 C26 1.361(4) . ?
C25 H25 0.93 . ?
C26 C27 1.413(4) . ?
C26 H26 0.93 . ?
C27 C28 1.415(4) . ?
C28 C29 1.370(4) . ?
C28 H28 0.93 . ?
C29 H29 0.93 . ?

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
O2 Nd1 O6 139.41(8) . . ?
O2 Nd1 O3 146.15(7) . . ?
O6 Nd1 O3 72.53(8) . . ?
O2 Nd1 O7 110.73(8) . . ?
O6 Nd1 O7 85.83(7) . . ?
O3 Nd1 O7 75.83(7) . . ?
O2 Nd1 O4 87.68(7) . . ?
O6 Nd1 O4 104.56(7) . . ?
O3 Nd1 O4 69.31(7) . . ?
O7 Nd1 O4 138.09(7) . . ?
O2 Nd1 O1 71.42(7) . . ?
O6 Nd1 O1 76.48(7) . . ?
O3 Nd1 O1 140.69(7) . . ?
O7 Nd1 O1 78.40(7) . . ?
O4 Nd1 O1 143.33(7) . . ?
O2 Nd1 O5 77.65(7) . . ?
O6 Nd1 O5 70.66(7) . . ?
O3 Nd1 O5 114.98(8) . . ?
O7 Nd1 O5 148.13(7) . . ?
O4 Nd1 O5 70.74(7) . . ?
O1 Nd1 O5 75.44(7) . . ?
O2 Nd1 O8 72.91(8) . . ?
O6 Nd1 O8 147.32(8) . . ?
O3 Nd1 O8 77.52(8) . . ?
O7 Nd1 O8 74.28(7) . . ?
O4 Nd1 O8 76.08(8) . . ?
O1 Nd1 O8 122.76(8) . . ?
O5 Nd1 O8 136.03(7) . . ?
C8 S1 C5 91.54(16) . . ?
C24 S3 C21 91.82(17) . . ?
C4 O1 Nd1 137.02(19) . . ?
C2 O2 Nd1 134.46(19) . . ?
C12 O3 Nd1 133.4(2) . . ?
C10 O4 Nd1 132.97(19) . . ?
C18 O5 Nd1 131.62(19) . . ?
C20 O6 Nd1 139.70(19) . . ?
C27 O7 Nd1 137.3(2) . . ?
Nd1 O8 H8A 124(5) . . ?
Nd1 O8 H8B 126(3) . . ?
H8A O8 H8B 104(5) . . ?
C29 N1 C25 120.3(3) . . ?
F1 C1 F2 106.8(3) . . ?
F1 C1 F3 106.7(3) . . ?
F2 C1 F3 106.3(3) . . ?
F1 C1 C2 110.8(3) . . ?
F2 C1 C2 114.4(3) . . ?
F3 C1 C2 111.4(3) . . ?
O2 C2 C3 129.3(3) . . ?
O2 C2 C1 113.0(3) . . ?
C3 C2 C1 117.7(3) . . ?
C2 C3 C4 123.2(3) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
O1 C4 C3 123.9(3) . . ?
O1 C4 C5 118.0(3) . . ?
C3 C4 C5 118.1(3) . . ?
C6 C5 C4 129.3(3) . . ?
C6 C5 S1 111.7(2) . . ?
C4 C5 S1 118.9(2) . . ?
C5 C6 C7 110.1(3) . . ?
C5 C6 H6 125 . . ?
C7 C6 H6 125 . . ?
C8 C7 C6 114.0(3) . . ?
C8 C7 H7 123 . . ?
C6 C7 H7 123 . . ?
C7 C8 S1 112.6(3) . . ?
C7 C8 H8 123.7 . . ?
S1 C8 H8 123.7 . . ?
F4 C9 F6 106.7(3) . . ?
F4 C9 F5 106.9(3) . . ?
F6 C9 F5 106.9(3) . . ?
F4 C9 C10 111.5(3) . . ?
F6 C9 C10 113.9(3) . . ?
F5 C9 C10 110.5(3) . . ?
O4 C10 C11 128.6(3) . . ?
O4 C10 C9 112.9(3) . . ?
C11 C10 C9 118.5(3) . . ?
C10 C11 C12 121.5(3) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
O3 C12 C11 123.7(3) . . ?
O3 C12 C13 116.9(3) . . ?
C11 C12 C13 119.4(3) . . ?
C14A C13 C12 132.2(5) . . ?
C14B C13 C12 118.3(13) . . ?
C14B C13 S2B 115.8(14) . . ?
C12 C13 S2B 125.9(4) . . ?
C14A C13 S2A 109.8(4) . . ?
C12 C13 S2A 117.9(2) . . ?
C13 S2A C16A 91.9(3) . . ?
C13 C14A C15A 114.4(7) . . ?
C13 C14A H14A 122.8 . . ?
C15A C14A H14A 122.8 . . ?
C16A C15A C14A 111.0(10) . . ?
C16A C15A H15A 124.5 . . ?
C14A C15A H15A 124.5 . . ?
C15A C16A S2A 112.9(8) . . ?
C15A C16A H16A 123.6 . . ?
S2A C16A H16A 123.6 . . ?
C16B C14B C13 105(2) . . ?
C16B C14B H14B 127.4 . . ?
C13 C14B H14B 127.4 . . ?
C16B C15B S2B 115(6) . . ?
C16B C15B H15B 122.7 . . ?
S2B C15B H15B 122.7 . . ?
C15B C16B C14B 112(5) . . ?
C15B C16B H16B 124.1 . . ?
C14B C16B H16B 124.1 . . ?
C15B S2B C13 92(2) . . ?
F8 C17 F7 107.1(3) . . ?
F8 C17 F9 106.7(3) . . ?
F7 C17 F9 106.1(2) . . ?
F8 C17 C18 114.9(2) . . ?
F7 C17 C18 111.7(3) . . ?
F9 C17 C18 109.9(3) . . ?
O5 C18 C19 130.1(3) . . ?
O5 C18 C17 112.9(2) . . ?
C19 C18 C17 116.8(3) . . ?
C18 C19 C20 122.7(3) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
O6 C20 C19 123.4(3) . . ?
O6 C20 C21 118.1(3) . . ?
C19 C20 C21 118.4(3) . . ?
C22 C21 C20 129.2(3) . . ?
C22 C21 S3 111.6(2) . . ?
C20 C21 S3 119.2(2) . . ?
C21 C22 C23 110.2(3) . . ?
C21 C22 H22 124.9 . . ?
C23 C22 H22 124.9 . . ?
C24 C23 C22 113.3(3) . . ?
C24 C23 H23 123.3 . . ?
C22 C23 H23 123.3 . . ?
C23 C24 S3 113.1(3) . . ?
C23 C24 H24 123.5 . . ?
S3 C24 H24 123.5 . . ?
N1 C25 C26 121.2(3) . . ?
N1 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
O7 C27 C26 122.3(3) . . ?
O7 C27 C28 121.2(3) . . ?
C26 C27 C28 116.5(3) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N1 C29 C28 121.3(3) . . ?
N1 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?

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 C2 C3 -0.8(5) . . . . ?
Nd1 O2 C2 C1 -179.3(2) . . . . ?
F1 C1 C2 O2 51.1(4) . . . . ?
F2 C1 C2 O2 171.8(3) . . . . ?
F3 C1 C2 O2 -67.5(4) . . . . ?
F1 C1 C2 C3 -127.6(3) . . . . ?
F2 C1 C2 C3 -6.8(4) . . . . ?
F3 C1 C2 C3 113.8(3) . . . . ?
O2 C2 C3 C4 -4.6(5) . . . . ?
C1 C2 C3 C4 173.8(3) . . . . ?
Nd1 O1 C4 C3 8.5(5) . . . . ?
Nd1 O1 C4 C5 -172.9(2) . . . . ?
C2 C3 C4 O1 0.8(5) . . . . ?
C2 C3 C4 C5 -177.8(3) . . . . ?
O1 C4 C5 C6 179.0(3) . . . . ?
C3 C4 C5 C6 -2.3(5) . . . . ?
O1 C4 C5 S1 -0.7(4) . . . . ?
C3 C4 C5 S1 178.0(2) . . . . ?
C8 S1 C5 C6 -1.1(3) . . . . ?
C8 S1 C5 C4 178.7(3) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
S1 C5 C6 C7 1.2(4) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C7 C8 S1 -0.2(4) . . . . ?
C5 S1 C8 C7 0.8(3) . . . . ?
Nd1 O4 C10 C11 15.2(5) . . . . ?
Nd1 O4 C10 C9 -163.6(2) . . . . ?
F4 C9 C10 O4 55.9(4) . . . . ?
F6 C9 C10 O4 176.7(3) . . . . ?
F5 C9 C10 O4 -63.0(4) . . . . ?
F4 C9 C10 C11 -123.1(3) . . . . ?
F6 C9 C10 C11 -2.3(5) . . . . ?
F5 C9 C10 C11 118.1(3) . . . . ?
O4 C10 C11 C12 1.8(5) . . . . ?
C9 C10 C11 C12 -179.4(3) . . . . ?
Nd1 O3 C12 C11 -37.0(5) . . . . ?
Nd1 O3 C12 C13 142.4(2) . . . . ?
C10 C11 C12 O3 8.5(5) . . . . ?
C10 C11 C12 C13 -170.8(3) . . . . ?
O3 C12 C13 C14A -176.0(6) . . . . ?
C11 C12 C13 C14A 3.5(7) . . . . ?
O3 C12 C13 C14B -0.4(19) . . . . ?
C11 C12 C13 C14B 179.0(19) . . . . ?
O3 C12 C13 S2B 179.2(5) . . . . ?
C11 C12 C13 S2B -1.3(6) . . . . ?
O3 C12 C13 S2A -0.2(4) . . . . ?
C11 C12 C13 S2A 179.2(3) . . . . ?
C14A C13 S2A C16A -0.7(5) . . . . ?
C12 C13 S2A C16A -177.4(3) . . . . ?
C12 C13 C14A C15A 177.9(9) . . . . ?
S2A C13 C14A C15A 1.9(11) . . . . ?
C13 C14A C15A C16A -2.4(17) . . . . ?
C14A C15A C16A S2A 1.8(15) . . . . ?
C13 S2A C16A C15A -0.7(9) . . . . ?
C12 C13 C14B C16B -178(2) . . . . ?
S2B C13 C14B C16B 2(3) . . . . ?
S2B C15B C16B C14B -8(8) . . . . ?
C13 C14B C16B C15B 3(6) . . . . ?
C16B C15B S2B C13 8(7) . . . . ?
C14B C13 S2B C15B -6(4) . . . . ?
C12 C13 S2B C15B 175(4) . . . . ?
Nd1 O5 C18 C19 7.3(5) . . . . ?
Nd1 O5 C18 C17 -177.81(19) . . . . ?
F8 C17 C18 O5 171.5(3) . . . . ?
F7 C17 C18 O5 49.3(4) . . . . ?
F9 C17 C18 O5 -68.2(3) . . . . ?
F8 C17 C18 C19 -12.9(4) . . . . ?
F7 C17 C18 C19 -135.0(3) . . . . ?
F9 C17 C18 C19 107.5(3) . . . . ?
O5 C18 C19 C20 5.5(6) . . . . ?
C17 C18 C19 C20 -169.3(3) . . . . ?
Nd1 O6 C20 C19 -8.3(5) . . . . ?
Nd1 O6 C20 C21 174.3(2) . . . . ?
C18 C19 C20 O6 -5.7(5) . . . . ?
C18 C19 C20 C21 171.8(3) . . . . ?
O6 C20 C21 C22 171.0(3) . . . . ?
C19 C20 C21 C22 -6.5(5) . . . . ?
O6 C20 C21 S3 -5.6(4) . . . . ?
C19 C20 C21 S3 176.9(2) . . . . ?
C24 S3 C21 C22 1.3(3) . . . . ?
C24 S3 C21 C20 178.4(3) . . . . ?
C20 C21 C22 C23 -178.6(3) . . . . ?
S3 C21 C22 C23 -1.8(4) . . . . ?
C21 C22 C23 C24 1.6(5) . . . . ?
C22 C23 C24 S3 -0.7(4) . . . . ?
C21 S3 C24 C23 -0.3(3) . . . . ?
C29 N1 C25 C26 -1.8(5) . . . . ?
N1 C25 C26 C27 -0.8(5) . . . . ?
Nd1 O7 C27 C26 8.4(5) . . . . ?
Nd1 O7 C27 C28 -170.0(2) . . . . ?
C25 C26 C27 O7 -175.2(3) . . . . ?
C25 C26 C27 C28 3.2(5) . . . . ?
O7 C27 C28 C29 175.2(3) . . . . ?
C26 C27 C28 C29 -3.2(5) . . . . ?
C25 N1 C29 C28 1.8(5) . . . . ?
C27 C28 C29 N1 0.8(5) . . . . ?

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
_geom_hbond_publ_flag
O8 H8B O7 0.81(3) 1.99(3) 2.779(3) 166(4) 2_656 yes


_exptl_crystal_preparation       Luminescent,Luminescent

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_NdTTA3_Azopyridine_340K
_database_code_depnum_ccdc_archive 'CCDC 1900261'
loop_
_audit_author_name
_audit_author_address
'KUNAL KUMAR'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2019-03-28 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_date             2019-02-28T20:28:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
'Dimethoxy-tris(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanedionato)-neodymium(III) 4,4-Azopyridine'
_chemical_formula_moiety         'C26 H20 F9 Nd O8 S3, 0.5(C10 H8 N4)'
_chemical_formula_sum            'C31 H24 F9 N2 Nd O8 S3'
_chemical_formula_weight         963.94
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8784(4)
_cell_length_b                   18.8797(8)
_cell_length_c                   19.2659(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.874(8)
_cell_angle_gamma                90
_cell_volume                     3805.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    340(2)
_cell_measurement_reflns_used    16419
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      27.48

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_T_max  0.81
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.817

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      340(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_detector_area_resol_mean 10
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_number            27126
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_reflns_Friedel_coverage         0
_reflns_number_total             6561
_reflns_number_gt                5084
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+22.9361P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6561
_refine_ls_number_parameters     579
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.1423
_refine_ls_wR_factor_gt          0.1313
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.18
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.82
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.117

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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 0.96998(5) 0.01253(3) 0.70577(3) 0.04650(16) Uani 1 1 d . . . . .
S1 S 1.2272(4) 0.1279(2) 0.93856(18) 0.1032(11) Uani 1 1 d . . . . .
S2 S 0.8305(13) 0.1913(7) 0.8716(7) 0.074(3) Uani 0.5435 1 d . . P A 1
C9 C 0.770(3) 0.250(2) 0.901(2) 0.079(11) Uani 0.5435 1 d . . P A 1
H9 H 0.799177 0.262699 0.949082 0.095 Uiso 0.5435 1 calc R U P A 1
C10 C 0.674(4) 0.2832(17) 0.8560(17) 0.085(11) Uani 0.5435 1 d . . P A 1
H10 H 0.629076 0.321105 0.868155 0.102 Uiso 0.5435 1 calc R U P A 1
C11 C 0.645(4) 0.247(2) 0.776(3) 0.063(8) Uani 0.5435 1 d D U P A 1
H11 H 0.578473 0.26012 0.736769 0.075 Uiso 0.5435 1 calc R U P A 1
C12 C 0.735(3) 0.1949(18) 0.7759(15) 0.057(8) Uani 0.5435 1 d D U P A 1
S2B S 0.6349(18) 0.2583(9) 0.7646(12) 0.100(5) Uani 0.4565 1 d . . P A 2
C9B C 0.733(4) 0.254(3) 0.892(3) 0.060(12) Uiso 0.4565 1 d D . P A 2
H9B H 0.749208 0.267719 0.940266 0.072 Uiso 0.4565 1 calc R U P A 2
C10B C 0.644(4) 0.282(3) 0.833(2) 0.076(14) Uiso 0.4565 1 d D . P A 2
H10B H 0.589778 0.317199 0.839875 0.091 Uiso 0.4565 1 calc R U P A 2
C11B C 0.802(5) 0.190(3) 0.857(3) 0.07(2) Uiso 0.4565 1 d . . P A 2
H11B H 0.862813 0.156748 0.880418 0.09 Uiso 0.4565 1 calc R U P A 2
C12B C 0.755(3) 0.1968(17) 0.7930(18) 0.031(8) Uiso 0.4565 1 d . . P A 2
S3 S 1.3066(7) -0.1731(5) 0.6842(4) 0.098(5) Uani 0.6944 1 d . U P B 3
C21 C 1.2732(13) -0.1726(8) 0.7681(13) 0.051(6) Uani 0.6944 1 d . . P B 3
C22 C 1.362(2) -0.2181(14) 0.8296(16) 0.091(6) Uani 0.6944 1 d . U P B 3
H22 H 1.361515 -0.224689 0.877387 0.109 Uiso 0.6944 1 calc R U P B 3
C23 C 1.4495(16) -0.2490(10) 0.7857(13) 0.098(5) Uani 0.6944 1 d . U P B 3
H23 H 1.51459 -0.280361 0.807425 0.118 Uiso 0.6944 1 calc R U P B 3
C24 C 1.4310(17) -0.2301(10) 0.7157(16) 0.101(5) Uani 0.6944 1 d . U P B 3
H24 H 1.481649 -0.246719 0.687378 0.121 Uiso 0.6944 1 calc R U P B 3
S3B S 1.360(3) -0.2220(13) 0.8099(11) 0.111(7) Uiso 0.3056 1 d D . P B 4
C21B C 1.267(3) -0.1685(16) 0.747(2) 0.07(2) Uiso 0.3056 1 d D . P B 4
C22B C 1.301(5) -0.168(3) 0.683(3) 0.09(4) Uiso 0.3056 1 d D . P B 4
H22B H 1.260341 -0.140188 0.643528 0.111 Uiso 0.3056 1 calc R U P B 4
C23B C 1.441(4) -0.245(2) 0.751(2) 0.09(2) Uiso 0.3056 1 d D . P B 4
H23B H 1.507881 -0.276889 0.761218 0.107 Uiso 0.3056 1 calc R U P B 4
C24B C 1.400(4) -0.212(3) 0.686(2) 0.11(2) Uiso 0.3056 1 d D . P B 4
H24B H 1.435575 -0.218631 0.647905 0.135 Uiso 0.3056 1 calc R U P B 4
C1 C 1.3020(12) 0.1026(7) 0.6158(7) 0.102(5) Uani 1 1 d D . . . .
F1 F 1.4289(10) 0.1023(10) 0.6432(6) 0.115(5) Uani 0.567 1 d D U P C 11
F2 F 1.2727(13) 0.0602(8) 0.5614(6) 0.107(4) Uani 0.567 1 d D U P C 11
F3 F 1.2514(18) 0.1656(8) 0.5825(8) 0.126(5) Uani 0.567 1 d D U P C 11
F1B F 1.3864(19) 0.1536(9) 0.6323(10) 0.101(6) Uiso 0.433 1 d D . P C 12
F2B F 1.3226(19) 0.0412(9) 0.5922(11) 0.092 Uiso 0.433 1 d D U P C 12
F3B F 1.228(2) 0.1367(12) 0.5592(11) 0.102 Uiso 0.433 1 d D U P C 12
F4 F 0.6037(18) 0.1991(9) 0.5161(9) 0.098(6) Uiso 0.4745 1 d . . P D 21
F5 F 0.7214(19) 0.1387(11) 0.4786(10) 0.11 Uiso 0.4745 1 d D U P D 21
F6 F 0.5754(17) 0.0836(10) 0.5060(10) 0.109 Uiso 0.4745 1 d . U P D 21
F4B F 0.7340(17) 0.1798(8) 0.4944(7) 0.113(4) Uani 0.5255 1 d . U P D 22
F5B F 0.6511(15) 0.0808(8) 0.4839(7) 0.103(4) Uani 0.5255 1 d . U P D 22
F6B F 0.5491(14) 0.1632(10) 0.5206(7) 0.101(4) Uani 0.5255 1 d . U P D 22
F7 F 1.018(3) -0.0633(15) 0.9646(11) 0.128(8) Uani 0.566 1 d . U P E 31
F8 F 1.0435(18) -0.1785(8) 0.9509(8) 0.108(5) Uani 0.566 1 d . . P E 31
F9 F 0.8648(15) -0.1291(11) 0.9023(9) 0.108(6) Uani 0.566 1 d D . P E 31
F7B F 1.092(2) -0.1461(12) 0.9679(12) 0.108(8) Uiso 0.434 1 d D . P E 32
F8B F 0.896(3) -0.1571(12) 0.9038(14) 0.093(8) Uiso 0.434 1 d . . P E 32
F9B F 0.965(3) -0.063(2) 0.9534(19) 0.106(10) Uiso 0.434 1 d . . P E 32
O1 O 1.1346(6) 0.0697(4) 0.7957(3) 0.0673(19) Uani 1 1 d . . . . .
O2 O 1.1233(6) 0.0633(4) 0.6511(3) 0.0673(19) Uani 1 1 d . . . . .
O3 O 0.8310(6) 0.0777(4) 0.6065(3) 0.0642(18) Uani 1 1 d . . . . .
O4 O 0.8670(6) 0.1059(3) 0.7537(3) 0.0545(16) Uani 1 1 d . . . . .
O5 O 0.9649(6) -0.0500(3) 0.8135(3) 0.0581(17) Uani 1 1 d . . . . .
O6 O 1.1136(6) -0.0868(4) 0.7219(4) 0.0643(18) Uani 1 1 d . . . . .
O7 O 0.9292(7) -0.0520(4) 0.5851(4) 0.0658(18) Uani 1 1 d D . . . .
H7A H 0.888(10) -0.027(5) 0.554(5) 0.09(5) Uiso 1 1 d D . . . .
O8 O 0.7537(7) -0.0395(4) 0.6910(4) 0.0668(19) Uani 1 1 d D . . . .
H8A H 0.739(10) -0.039(5) 0.729(3) 0.07(4) Uiso 1 1 d D . . . .
C2 C 1.2329(11) 0.0895(6) 0.6755(6) 0.075(3) Uani 1 1 d D U . . .
C3 C 1.2937(10) 0.1084(6) 0.7448(6) 0.075(3) Uani 1 1 d . . . . .
H3 H 1.375611 0.127305 0.754561 0.09 Uiso 1 1 calc R U . . .
C4 C 1.2376(9) 0.1006(5) 0.8016(5) 0.058(3) Uani 1 1 d . . . . .
C5 C 1.3038(10) 0.1326(6) 0.8721(6) 0.068(3) Uani 1 1 d . . . . .
C6 C 1.4228(9) 0.1698(6) 0.8936(6) 0.069(3) Uani 1 1 d . . . . .
H6 H 1.477444 0.179506 0.865198 0.083 Uiso 1 1 calc R U . . .
C7 C 1.4408(16) 0.1886(8) 0.9663(8) 0.117(5) Uani 1 1 d . . . . .
H7 H 1.514225 0.211915 0.992394 0.141 Uiso 1 1 calc R U . . .
C8 C 1.3486(15) 0.1716(7) 0.9958(7) 0.107(5) Uani 1 1 d . . . . .
H8 H 1.350413 0.18251 1.043132 0.128 Uiso 1 1 calc R U . . .
C13 C 0.7798(9) 0.1505(5) 0.7314(5) 0.054(2) Uani 1 1 d . . . . .
C14 C 0.7136(9) 0.1592(5) 0.6577(5) 0.057(2) Uani 1 1 d . . . . .
H14 H 0.646357 0.191414 0.645793 0.068 Uiso 1 1 calc R U . . .
C15 C 0.7435(9) 0.1225(5) 0.6028(5) 0.051(2) Uani 1 1 d . . . . .
C16 C 0.6609(13) 0.1356(8) 0.5260(6) 0.087(3) Uani 1 1 d D U . . .
C17 C 0.9938(12) -0.1172(8) 0.9192(7) 0.085(3) Uani 1 1 d D U . . .
C18 C 1.0308(9) -0.0975(6) 0.8500(5) 0.054(2) Uani 1 1 d . . . . .
C19 C 1.1292(9) -0.1354(5) 0.8364(5) 0.061(3) Uani 1 1 d . . . . .
H19 H 1.174035 -0.167199 0.871018 0.073 Uiso 1 1 calc R U . . .
C20 C 1.1649(9) -0.1276(5) 0.7716(6) 0.058(2) Uani 1 1 d D . . . .
C25 C 0.6470(10) -0.0548(7) 0.6329(6) 0.086(4) Uani 1 1 d . . . . .
H25A H 0.581876 -0.019904 0.630639 0.129 Uiso 1 1 calc R U . . .
H25B H 0.61453 -0.100846 0.639571 0.129 Uiso 1 1 calc R U . . .
H25C H 0.671663 -0.054161 0.588684 0.129 Uiso 1 1 calc R U . . .
C26 C 1.0185(11) -0.0846(6) 0.5523(6) 0.084(4) Uani 1 1 d . . . . .
H26A H 1.089097 -0.053141 0.555404 0.125 Uiso 1 1 calc R U . . .
H26B H 0.976955 -0.094527 0.502492 0.125 Uiso 1 1 calc R U . . .
H26C H 1.049132 -0.128001 0.576952 0.125 Uiso 1 1 calc R U . . .
N1 N 0.6616(14) -0.0198(10) 0.8094(8) 0.067(6) Uani 0.5879 1 d G . P F 5
C27 C 0.7366(12) 0.0182(10) 0.8674(9) 0.117(11) Uani 0.5879 1 d G . P F 5
H27 H 0.815896 0.035491 0.865812 0.14 Uiso 0.5879 1 calc R U P F 5
C28 C 0.6932(14) 0.0305(8) 0.9278(8) 0.069(6) Uani 0.5879 1 d G . P F 5
H28 H 0.743432 0.0559 0.966655 0.082 Uiso 0.5879 1 calc R U P F 5
C29 C 0.5748(16) 0.0047(9) 0.9302(7) 0.072(6) Uani 0.5879 1 d G . P F 5
C30 C 0.4997(13) -0.0333(10) 0.8722(8) 0.084(7) Uani 0.5879 1 d G . P F 5
H30 H 0.420465 -0.050577 0.873786 0.101 Uiso 0.5879 1 calc R U P F 5
C31 C 0.5431(13) -0.0456(9) 0.8118(7) 0.068(6) Uani 0.5879 1 d G . P F 5
H31 H 0.492928 -0.070987 0.772941 0.082 Uiso 0.5879 1 calc R U P F 5
N2 N 0.547(2) 0.0146(10) 0.9972(13) 0.077(5) Uani 0.5879 1 d . . P F 5
N1B N 0.626(2) -0.0130(14) 0.7951(9) 0.056(9) Uiso 0.4121 1 d G . P G 6
C27B C 0.7077(15) 0.0068(11) 0.8614(11) 0.031(5) Uiso 0.4121 1 d G . P G 6
H27B H 0.791388 0.020092 0.864653 0.038 Uiso 0.4121 1 calc R U P G 6
C28B C 0.6638(19) 0.0068(12) 0.9227(9) 0.072(11) Uiso 0.4121 1 d G . P G 6
H28B H 0.718128 0.019997 0.966995 0.087 Uiso 0.4121 1 calc R U P G 6
C29B C 0.539(2) -0.0131(14) 0.9178(12) 0.052(8) Uiso 0.4121 1 d DG . P G 6
C30B C 0.4574(16) -0.0329(15) 0.8515(14) 0.082(12) Uiso 0.4121 1 d G . P G 6
H30B H 0.373637 -0.046143 0.848241 0.099 Uiso 0.4121 1 calc R U P G 6
C31B C 0.5013(19) -0.0328(15) 0.7902(11) 0.119(18) Uiso 0.4121 1 d G . P G 6
H31B H 0.446894 -0.046048 0.745898 0.143 Uiso 0.4121 1 calc R U P G 6
N2B N 0.467(3) -0.0128(15) 0.9715(12) 0.058(7) Uiso 0.4121 1 d D . P G 6



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.383(7) . ?
Nd1 O2 2.401(6) . ?
Nd1 O5 2.402(6) . ?
Nd1 O4 2.404(6) . ?
Nd1 O6 2.406(6) . ?
Nd1 O3 2.425(6) . ?
Nd1 O8 2.493(7) . ?
Nd1 O7 2.555(7) . ?
S1 C8 1.686(14) . ?
S1 C5 1.710(10) . ?
S2 C9 1.47(5) . ?
S2 C12 1.85(3) . ?
C9 C10 1.32(4) . ?
C9 H9 0.93 . ?
C10 C11 1.63(6) . ?
C10 H10 0.93 . ?
C11 C12 1.39(3) . ?
C11 H11 0.93 . ?
C12 C13 1.38(3) . ?
S2B C10B 1.37(5) . ?
S2B C12B 1.73(3) . ?
C9B C10B 1.37(3) . ?
C9B C11B 1.67(9) . ?
C9B H9B 0.93 . ?
C10B H10B 0.93 . ?
C11B C12B 1.20(5) . ?
C11B H11B 0.93 . ?
C12B C13 1.55(4) . ?
S3 C24 1.70(2) . ?
S3 C21 1.75(2) . ?
C21 C20 1.469(17) . ?
C21 C22 1.56(3) . ?
C22 C23 1.55(3) . ?
C22 H22 0.93 . ?
C23 C24 1.36(4) . ?
C23 H23 0.93 . ?
C24 H24 0.93 . ?
S3B C23B 1.68(3) . ?
S3B C21B 1.68(3) . ?
C21B C22B 1.37(3) . ?
C21B C20 1.53(3) . ?
C22B C24B 1.35(3) . ?
C22B H22B 0.93 . ?
C23B C24B 1.35(3) . ?
C23B H23B 0.93 . ?
C24B H24B 0.93 . ?
C1 F2B 1.287(18) . ?
C1 F2 1.288(15) . ?
C1 F1B 1.308(18) . ?
C1 F3B 1.33(2) . ?
C1 F1 1.336(16) . ?
C1 F3 1.392(19) . ?
C1 C2 1.556(14) . ?
F4 C16 1.34(2) . ?
F5 C16 1.264(18) . ?
F6 C16 1.34(2) . ?
F4B C16 1.400(19) . ?
F5B C16 1.301(18) . ?
F6B C16 1.301(16) . ?
F7 C17 1.32(3) . ?
F8 C17 1.351(17) . ?
F9 C17 1.370(18) . ?
F7B C17 1.33(2) . ?
F8B C17 1.27(3) . ?
F9B C17 1.30(4) . ?
O1 C4 1.240(11) . ?
O2 C2 1.257(12) . ?
O3 C15 1.260(10) . ?
O4 C13 1.253(10) . ?
O5 C18 1.240(11) . ?
O6 C20 1.237(11) . ?
O7 C26 1.434(11) . ?
O7 H7A 0.80(4) . ?
O8 C25 1.405(12) . ?
O8 H8A 0.79(4) . ?
C2 C3 1.365(14) . ?
C3 C4 1.400(13) . ?
C3 H3 0.93 . ?
C4 C5 1.481(14) . ?
C5 C6 1.430(14) . ?
C6 C7 1.405(17) . ?
C6 H6 0.93 . ?
C7 C8 1.321(18) . ?
C7 H7 0.93 . ?
C8 H8 0.93 . ?
C13 C14 1.415(12) . ?
C14 C15 1.377(12) . ?
C14 H14 0.93 . ?
C15 C16 1.526(14) . ?
C17 C18 1.539(14) . ?
C18 C19 1.371(13) . ?
C19 C20 1.414(13) . ?
C19 H19 0.93 . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
N1 C27 1.39 . ?
N1 C31 1.39 . ?
C27 C28 1.39 . ?
C27 H27 0.93 . ?
C28 C29 1.39 . ?
C28 H28 0.93 . ?
C29 C30 1.39 . ?
C29 N2 1.42(2) . ?
C30 C31 1.39 . ?
C30 H30 0.93 . ?
C31 H31 0.93 . ?
N2 N2 1.19(4) 3_657 ?
N1B C27B 1.39 . ?
N1B C31B 1.39 . ?
C27B C28B 1.39 . ?
C27B H27B 0.93 . ?
C28B C29B 1.39 . ?
C28B H28B 0.93 . ?
C29B C30B 1.39 . ?
C29B N2B 1.46(2) . ?
C30B C31B 1.39 . ?
C30B H30B 0.93 . ?
C31B H31B 0.93 . ?
N2B N2B 1.24(5) 3_657 ?

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 70.4(2) . . ?
O1 Nd1 O5 77.5(2) . . ?
O2 Nd1 O5 139.3(2) . . ?
O1 Nd1 O4 74.1(2) . . ?
O2 Nd1 O4 109.2(2) . . ?
O5 Nd1 O4 84.6(2) . . ?
O1 Nd1 O6 85.8(2) . . ?
O2 Nd1 O6 82.1(2) . . ?
O5 Nd1 O6 70.9(2) . . ?
O4 Nd1 O6 151.2(2) . . ?
O1 Nd1 O3 121.8(2) . . ?
O2 Nd1 O3 79.0(2) . . ?
O5 Nd1 O3 140.8(2) . . ?
O4 Nd1 O3 71.0(2) . . ?
O6 Nd1 O3 137.8(2) . . ?
O1 Nd1 O8 139.4(2) . . ?
O2 Nd1 O8 148.6(2) . . ?
O5 Nd1 O8 70.2(2) . . ?
O4 Nd1 O8 79.0(2) . . ?
O6 Nd1 O8 105.5(2) . . ?
O3 Nd1 O8 75.2(2) . . ?
O1 Nd1 O7 141.9(2) . . ?
O2 Nd1 O7 76.1(2) . . ?
O5 Nd1 O7 120.9(2) . . ?
O4 Nd1 O7 135.7(2) . . ?
O6 Nd1 O7 72.0(2) . . ?
O3 Nd1 O7 67.0(2) . . ?
O8 Nd1 O7 77.5(2) . . ?
C8 S1 C5 90.5(7) . . ?
C9 S2 C12 99(2) . . ?
C10 C9 S2 118(4) . . ?
C10 C9 H9 121.1 . . ?
S2 C9 H9 121.1 . . ?
C9 C10 C11 109(3) . . ?
C9 C10 H10 125.4 . . ?
C11 C10 H10 125.4 . . ?
C12 C11 C10 110(3) . . ?
C12 C11 H11 126 . . ?
C10 C11 H11 124.8 . . ?
C13 C12 C11 144(3) . . ?
C13 C12 S2 113(2) . . ?
C11 C12 S2 103(3) . . ?
C10B S2B C12B 93(3) . . ?
C10B C9B C11B 103(5) . . ?
C10B C9B H9B 128.4 . . ?
C11B C9B H9B 128.4 . . ?
S2B C10B C9B 122(5) . . ?
S2B C10B H10B 119 . . ?
C9B C10B H10B 119 . . ?
C12B C11B C9B 103(5) . . ?
C12B C11B H11B 128.5 . . ?
C9B C11B H11B 128.5 . . ?
C11B C12B C13 127(4) . . ?
C11B C12B S2B 118(4) . . ?
C13 C12B S2B 114(2) . . ?
C24 S3 C21 91.1(11) . . ?
C20 C21 C22 128.2(19) . . ?
C20 C21 S3 114.6(14) . . ?
C22 C21 S3 117.1(14) . . ?
C23 C22 C21 98(2) . . ?
C23 C22 H22 131 . . ?
C21 C22 H22 131 . . ?
C24 C23 C22 119.8(18) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 S3 114.1(14) . . ?
C23 C24 H24 123 . . ?
S3 C24 H24 123 . . ?
C23B S3B C21B 89(2) . . ?
C22B C21B C20 132(3) . . ?
C22B C21B S3B 114(2) . . ?
C20 C21B S3B 115(3) . . ?
C24B C22B C21B 111(3) . . ?
C24B C22B H22B 124.4 . . ?
C21B C22B H22B 123 . . ?
C24B C23B S3B 114(3) . . ?
C24B C23B H23B 123 . . ?
S3B C23B H23B 123 . . ?
C23B C24B C22B 112(2) . . ?
C23B C24B H24B 123.9 . . ?
C22B C24B H24B 123.9 . . ?
F2B C1 F1B 124.8(16) . . ?
F2B C1 F3B 105.7(16) . . ?
F1B C1 F3B 94.0(17) . . ?
F2 C1 F1 108.5(14) . . ?
F2 C1 F3 100.2(14) . . ?
F1 C1 F3 114.9(14) . . ?
F2B C1 C2 106.5(13) . . ?
F2 C1 C2 116.1(11) . . ?
F1B C1 C2 112.7(13) . . ?
F3B C1 C2 112.3(14) . . ?
F1 C1 C2 111.3(12) . . ?
F3 C1 C2 105.4(12) . . ?
C4 O1 Nd1 139.5(6) . . ?
C2 O2 Nd1 134.0(7) . . ?
C15 O3 Nd1 133.2(6) . . ?
C13 O4 Nd1 138.6(6) . . ?
C18 O5 Nd1 134.4(5) . . ?
C20 O6 Nd1 136.5(6) . . ?
C26 O7 Nd1 129.5(7) . . ?
C26 O7 H7A 104(9) . . ?
Nd1 O7 H7A 109(9) . . ?
C25 O8 Nd1 136.1(6) . . ?
C25 O8 H8A 114(8) . . ?
Nd1 O8 H8A 108(8) . . ?
O2 C2 C3 128.6(9) . . ?
O2 C2 C1 112.8(10) . . ?
C3 C2 C1 118.6(10) . . ?
C2 C3 C4 122.6(10) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
O1 C4 C3 123.6(10) . . ?
O1 C4 C5 118.5(9) . . ?
C3 C4 C5 117.9(10) . . ?
C6 C5 C4 129.9(10) . . ?
C6 C5 S1 113.3(8) . . ?
C4 C5 S1 116.8(8) . . ?
C7 C6 C5 106.3(11) . . ?
C7 C6 H6 126.8 . . ?
C5 C6 H6 126.8 . . ?
C8 C7 C6 116.9(14) . . ?
C8 C7 H7 121.6 . . ?
C6 C7 H7 121.6 . . ?
C7 C8 S1 112.9(11) . . ?
C7 C8 H8 123.6 . . ?
S1 C8 H8 123.6 . . ?
O4 C13 C12 124.0(15) . . ?
O4 C13 C14 123.5(9) . . ?
C12 C13 C14 112.4(15) . . ?
O4 C13 C12B 112.8(14) . . ?
C14 C13 C12B 123.6(14) . . ?
C15 C14 C13 123.4(9) . . ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
O3 C15 C14 128.9(9) . . ?
O3 C15 C16 113.5(9) . . ?
C14 C15 C16 117.6(9) . . ?
F6B C16 F5B 110.6(15) . . ?
F5 C16 F6 106.5(16) . . ?
F5 C16 F4 99.8(15) . . ?
F6 C16 F4 110.9(15) . . ?
F6B C16 F4B 110.9(15) . . ?
F5B C16 F4B 99.3(13) . . ?
F5 C16 C15 115.0(14) . . ?
F6B C16 C15 115.6(11) . . ?
F5B C16 C15 113.7(12) . . ?
F6 C16 C15 109.9(12) . . ?
F4 C16 C15 114.2(13) . . ?
F4B C16 C15 105.3(12) . . ?
F8B C17 F9B 106.1(19) . . ?
F8B C17 F7B 112.4(18) . . ?
F9B C17 F7B 103(2) . . ?
F7 C17 F8 112.2(17) . . ?
F7 C17 F9 106.8(18) . . ?
F8 C17 F9 103.0(15) . . ?
F8B C17 C18 110.0(15) . . ?
F9B C17 C18 114.1(19) . . ?
F7 C17 C18 109.6(14) . . ?
F7B C17 C18 111.1(14) . . ?
F8 C17 C18 115.6(11) . . ?
F9 C17 C18 109.1(11) . . ?
O5 C18 C19 129.0(8) . . ?
O5 C18 C17 114.7(9) . . ?
C19 C18 C17 116.3(10) . . ?
C18 C19 C20 122.2(9) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
O6 C20 C19 125.0(9) . . ?
O6 C20 C21 121.5(13) . . ?
C19 C20 C21 113.4(13) . . ?
O6 C20 C21B 106.6(17) . . ?
C19 C20 C21B 128.3(18) . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C26 H26A 109.5 . . ?
O7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 N1 C31 120 . . ?
C28 C27 N1 120 . . ?
C28 C27 H27 120 . . ?
N1 C27 H27 120 . . ?
C27 C28 C29 120 . . ?
C27 C28 H28 120 . . ?
C29 C28 H28 120 . . ?
C30 C29 C28 120 . . ?
C30 C29 N2 125.1(14) . . ?
C28 C29 N2 114.6(14) . . ?
C31 C30 C29 120 . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C30 C31 N1 120 . . ?
C30 C31 H31 120 . . ?
N1 C31 H31 120 . . ?
N2 N2 C29 115(3) 3_657 . ?
C27B N1B C31B 120 . . ?
N1B C27B C28B 120 . . ?
N1B C27B H27B 120 . . ?
C28B C27B H27B 120 . . ?
C29B C28B C27B 120 . . ?
C29B C28B H28B 120 . . ?
C27B C28B H28B 120 . . ?
C30B C29B C28B 120 . . ?
C30B C29B N2B 108.8(19) . . ?
C28B C29B N2B 131(2) . . ?
C31B C30B C29B 120 . . ?
C31B C30B H30B 120 . . ?
C29B C30B H30B 120 . . ?
C30B C31B N1B 120 . . ?
C30B C31B H31B 120 . . ?
N1B C31B H31B 120 . . ?
N2B N2B C29B 109(4) 3_657 . ?

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
C12 S2 C9 C10 1.6(15) . . . . ?
S2 C9 C10 C11 0.9(18) . . . . ?
C9 C10 C11 C12 -4(3) . . . . ?
C10 C11 C12 C13 -170(4) . . . . ?
C10 C11 C12 S2 4(3) . . . . ?
C9 S2 C12 C13 173(2) . . . . ?
C9 S2 C12 C11 -4(3) . . . . ?
C12B S2B C10B C9B 1(4) . . . . ?
C11B C9B C10B S2B -3(5) . . . . ?
C10B C9B C11B C12B 5(5) . . . . ?
C9B C11B C12B C13 -178(3) . . . . ?
C9B C11B C12B S2B -6(5) . . . . ?
C10B S2B C12B C11B 4(5) . . . . ?
C10B S2B C12B C13 177(3) . . . . ?
C24 S3 C21 C20 179.8(8) . . . . ?
C24 S3 C21 C22 0.8(11) . . . . ?
C20 C21 C22 C23 -180.0(12) . . . . ?
S3 C21 C22 C23 -1.1(16) . . . . ?
C21 C22 C23 C24 1.1(19) . . . . ?
C22 C23 C24 S3 -0.7(18) . . . . ?
C21 S3 C24 C23 0.0(10) . . . . ?
C23B S3B C21B C22B -1.2(19) . . . . ?
C23B S3B C21B C20 -179.1(14) . . . . ?
C20 C21B C22B C24B 179(2) . . . . ?
S3B C21B C22B C24B 1(3) . . . . ?
C21B S3B C23B C24B 0.9(14) . . . . ?
S3B C23B C24B C22B 0(2) . . . . ?
C21B C22B C24B C23B -1(3) . . . . ?
Nd1 O2 C2 C3 -12.3(19) . . . . ?
Nd1 O2 C2 C1 169.5(8) . . . . ?
F2B C1 C2 O2 -66.2(17) . . . . ?
F2 C1 C2 O2 -29.9(19) . . . . ?
F1B C1 C2 O2 153.6(15) . . . . ?
F3B C1 C2 O2 49.0(18) . . . . ?
F1 C1 C2 O2 -154.7(13) . . . . ?
F3 C1 C2 O2 80.0(14) . . . . ?
F2B C1 C2 C3 115.4(15) . . . . ?
F2 C1 C2 C3 151.7(14) . . . . ?
F1B C1 C2 C3 -25(2) . . . . ?
F3B C1 C2 C3 -129.4(15) . . . . ?
F1 C1 C2 C3 26.9(19) . . . . ?
F3 C1 C2 C3 -98.4(15) . . . . ?
O2 C2 C3 C4 0(2) . . . . ?
C1 C2 C3 C4 178.1(11) . . . . ?
Nd1 O1 C4 C3 -2.6(17) . . . . ?
Nd1 O1 C4 C5 175.8(7) . . . . ?
C2 C3 C4 O1 7.5(18) . . . . ?
C2 C3 C4 C5 -171.0(10) . . . . ?
O1 C4 C5 C6 178.9(10) . . . . ?
C3 C4 C5 C6 -2.6(16) . . . . ?
O1 C4 C5 S1 -3.2(13) . . . . ?
C3 C4 C5 S1 175.3(8) . . . . ?
C8 S1 C5 C6 -1.4(9) . . . . ?
C8 S1 C5 C4 -179.6(9) . . . . ?
C4 C5 C6 C7 -179.8(11) . . . . ?
S1 C5 C6 C7 2.3(12) . . . . ?
C5 C6 C7 C8 -2.3(18) . . . . ?
C6 C7 C8 S1 1.4(19) . . . . ?
C5 S1 C8 C7 0.0(13) . . . . ?
Nd1 O4 C13 C12 174.2(16) . . . . ?
Nd1 O4 C13 C14 -3.6(14) . . . . ?
Nd1 O4 C13 C12B 178.4(14) . . . . ?
C11 C12 C13 O4 -178(4) . . . . ?
S2 C12 C13 O4 8(3) . . . . ?
C11 C12 C13 C14 0(5) . . . . ?
S2 C12 C13 C14 -174.0(13) . . . . ?
C11B C12B C13 O4 -7(5) . . . . ?
S2B C12B C13 O4 -179.4(16) . . . . ?
C11B C12B C13 C14 175(4) . . . . ?
S2B C12B C13 C14 3(3) . . . . ?
O4 C13 C14 C15 -4.0(15) . . . . ?
C12 C13 C14 C15 178.0(16) . . . . ?
C12B C13 C14 C15 173.8(17) . . . . ?
Nd1 O3 C15 C14 13.3(15) . . . . ?
Nd1 O3 C15 C16 -165.9(8) . . . . ?
C13 C14 C15 O3 -1.1(16) . . . . ?
C13 C14 C15 C16 178.0(10) . . . . ?
O3 C15 C16 F5 -41(2) . . . . ?
C14 C15 C16 F5 140.1(16) . . . . ?
O3 C15 C16 F6B 159.6(14) . . . . ?
C14 C15 C16 F6B -19.7(19) . . . . ?
O3 C15 C16 F5B 30.1(17) . . . . ?
C14 C15 C16 F5B -149.2(13) . . . . ?
O3 C15 C16 F6 79.5(14) . . . . ?
C14 C15 C16 F6 -99.8(14) . . . . ?
O3 C15 C16 F4 -155.2(13) . . . . ?
C14 C15 C16 F4 25.5(17) . . . . ?
O3 C15 C16 F4B -77.6(14) . . . . ?
C14 C15 C16 F4B 103.1(13) . . . . ?
Nd1 O5 C18 C19 -5.4(16) . . . . ?
Nd1 O5 C18 C17 176.1(7) . . . . ?
F8B C17 C18 O5 78.8(17) . . . . ?
F9B C17 C18 O5 -40(2) . . . . ?
F7 C17 C18 O5 -66.4(19) . . . . ?
F7B C17 C18 O5 -156.0(14) . . . . ?
F8 C17 C18 O5 165.6(14) . . . . ?
F9 C17 C18 O5 50.2(17) . . . . ?
F8B C17 C18 C19 -99.9(16) . . . . ?
F9B C17 C18 C19 141.0(18) . . . . ?
F7 C17 C18 C19 114.8(18) . . . . ?
F7B C17 C18 C19 25.3(18) . . . . ?
F8 C17 C18 C19 -13.1(19) . . . . ?
F9 C17 C18 C19 -128.5(14) . . . . ?
O5 C18 C19 C20 -4.8(17) . . . . ?
C17 C18 C19 C20 173.8(10) . . . . ?
Nd1 O6 C20 C19 14.0(16) . . . . ?
Nd1 O6 C20 C21 -164.8(8) . . . . ?
Nd1 O6 C20 C21B -168.2(12) . . . . ?
C18 C19 C20 O6 0.6(16) . . . . ?
C18 C19 C20 C21 179.6(10) . . . . ?
C18 C19 C20 C21B -176.6(16) . . . . ?
C22 C21 C20 O6 169.9(14) . . . . ?
S3 C21 C20 O6 -8.9(14) . . . . ?
C22 C21 C20 C19 -9.0(19) . . . . ?
S3 C21 C20 C19 172.1(8) . . . . ?
C22B C21B C20 O6 -3(3) . . . . ?
S3B C21B C20 O6 174.4(16) . . . . ?
C22B C21B C20 C19 175(3) . . . . ?
S3B C21B C20 C19 -8(3) . . . . ?
C31 N1 C27 C28 0 . . . . ?
N1 C27 C28 C29 0 . . . . ?
C27 C28 C29 C30 0 . . . . ?
C27 C28 C29 N2 174.2(16) . . . . ?
C28 C29 C30 C31 0 . . . . ?
N2 C29 C30 C31 -173.6(18) . . . . ?
C29 C30 C31 N1 0 . . . . ?
C27 N1 C31 C30 0 . . . . ?
C30 C29 N2 N2 3(3) . . . 3_657 ?
C28 C29 N2 N2 -171(2) . . . 3_657 ?
C31B N1B C27B C28B 0 . . . . ?
N1B C27B C28B C29B 0 . . . . ?
C27B C28B C29B C30B 0 . . . . ?
C27B C28B C29B N2B -175(3) . . . . ?
C28B C29B C30B C31B 0 . . . . ?
N2B C29B C30B C31B 176(2) . . . . ?
C29B C30B C31B N1B 0 . . . . ?
C27B N1B C31B C30B 0 . . . . ?
C30B C29B N2B N2B -172(3) . . . 3_657 ?
C28B C29B N2B N2B 3(4) . . . 3_657 ?

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
_geom_hbond_publ_flag
O7 H7A F2 0.80(4) 2.50(10) 3.068(15) 129(11) 3_756 yes
O8 H8A N1 0.79(4) 1.99(5) 2.757(12) 164(11) . yes
O8 H8A N1B 0.79(4) 2.05(6) 2.778(19) 153(10) . yes


_exptl_crystal_preparation       
'Magnetic properties,Luminescent,Magnetic properties,Luminescent,Magnetic properties,Luminescent'

# END of CIF
