# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_new1_91

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H7 F18 La N3 O7 S2'
_chemical_formula_sum            'C23 H7 F18 La N3 O7 S2'
_chemical_formula_weight         982.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.0045(2)
_cell_length_b                   14.64734(18)
_cell_length_c                   21.3848(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6266.03(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    70337
_cell_measurement_theta_min      3.3309
_cell_measurement_theta_max      30.4403

_exptl_crystal_description       prism
_exptl_crystal_colour            grey-green
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3784
_exptl_absorpt_coefficient_mu    1.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5954
_exptl_absorpt_correction_T_max  0.7896
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar  7 2011,18:06:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 

;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3693
_diffrn_reflns_number            145052
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         30.51
_reflns_number_total             9558
_reflns_number_gt                8659
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar  7 2011,18:06:32)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar  7 2011,18:06:32)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.8 (release 07-03-2011 CrysAlis171 .NET)
(compiled Mar  7 2011,18:06:32)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

Relevant restraints from SHELXL.ins
DELU
SADI C26 f21 c26 f22 c26 f23
SADI c27 f24a c27 f24b c27 f25a c27 f25b c27 f26a c27 f26b
SADI C36 f31 c36 f32 c36 f33 c37 f34 c37 f35 c37 f36
SADI c46 f41 c46 f42 c46 f43 c47 f44 c47 f45 c47 f46

There are 6 CF3 ligands in total.  One, C27, was disordered and modelled at a ratio of 0.65/0.35.  Some of the C-F bond lengths had a tendency to become unacceptably long or short.  To counter this effect each of the individual CF3 ligands were restrained to have identical C-F bond lengths.  A solution that is chemically sensible.  For consistency the same restraint was applied to each of the CF3 ligands.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+4.9610P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9558
_refine_ls_number_parameters     514
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0205
_refine_ls_wR_factor_ref         0.0536
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La La 0.224949(4) 0.925560(5) 0.131348(4) 0.01626(3) Uani 1 1 d U . .
N1 N 0.22246(7) 0.75604(9) 0.06778(6) 0.0216(2) Uani 1 1 d U . .
S2 S 0.19946(2) 0.73857(3) -0.004840(18) 0.02730(8) Uani 1 1 d U . .
S3 S 0.20164(3) 0.59663(3) 0.002639(18) 0.02862(9) Uani 1 1 d U . .
N4 N 0.22422(7) 0.59584(9) 0.07688(6) 0.0237(3) Uani 1 1 d U . .
C5 C 0.23151(7) 0.67932(9) 0.10003(7) 0.0191(3) Uani 1 1 d U . .
C6 C 0.25077(8) 0.69088(9) 0.16535(6) 0.0190(2) Uani 1 1 d U . .
O7 O 0.25462(6) 0.61646(7) 0.20228(5) 0.0233(2) Uani 1 1 d U . .
C8 C 0.27437(8) 0.65174(10) 0.25971(7) 0.0215(3) Uani 1 1 d U . .
C9 C 0.28369(10) 0.60471(12) 0.31478(8) 0.0298(3) Uani 1 1 d U . .
H9A H 0.2765 0.5408 0.3183 0.036 Uiso 1 1 calc R . .
C10 C 0.30453(10) 0.65842(13) 0.36478(8) 0.0314(4) Uani 1 1 d U . .
H10A H 0.3120 0.6303 0.4042 0.038 Uiso 1 1 calc R . .
C11 C 0.31480(9) 0.75247(13) 0.35888(7) 0.0281(3) Uani 1 1 d U . .
H11A H 0.3302 0.7860 0.3941 0.034 Uiso 1 1 calc R . .
C12 C 0.30326(8) 0.79831(11) 0.30321(7) 0.0239(3) Uani 1 1 d U . .
H12A H 0.3096 0.8624 0.2995 0.029 Uiso 1 1 calc R . .
C13 C 0.28185(7) 0.74537(10) 0.25294(7) 0.0192(3) Uani 1 1 d U . .
N14 N 0.26497(6) 0.76859(8) 0.19106(6) 0.0195(2) Uani 1 1 d U . .
O21 O 0.11711(6) 0.84322(9) 0.13038(5) 0.0284(2) Uani 1 1 d U . .
C22 C 0.07774(8) 0.80936(11) 0.16938(9) 0.0273(3) Uani 1 1 d U . .
C23 C 0.08054(9) 0.81539(13) 0.23407(9) 0.0327(4) Uani 1 1 d U . .
H23A H 0.0488 0.7831 0.2586 0.039 Uiso 1 1 calc R . .
C24 C 0.12915(8) 0.86793(11) 0.26366(7) 0.0248(3) Uani 1 1 d U A .
O25 O 0.17599(6) 0.91253(7) 0.23967(5) 0.0219(2) Uani 1 1 d U . .
C26 C 0.02059(10) 0.75469(15) 0.13928(11) 0.0415(4) Uani 1 1 d DU . .
C27 C 0.12413(10) 0.87459(17) 0.33574(9) 0.0429(5) Uani 1 1 d DU . .
F21 F -0.02411(7) 0.72406(11) 0.18034(8) 0.0648(4) Uani 1 1 d DU . .
F22 F -0.01139(8) 0.80473(11) 0.09752(9) 0.0705(5) Uani 1 1 d DU . .
F23 F 0.04536(8) 0.68202(10) 0.10988(8) 0.0620(4) Uani 1 1 d DU . .
F24A F 0.0827(2) 0.8209(2) 0.36202(13) 0.0766(12) Uani 0.65 1 d PDU A 1
F25A F 0.18120(14) 0.8765(3) 0.36395(16) 0.0764(15) Uani 0.65 1 d PDU A 1
F26A F 0.09933(12) 0.96113(15) 0.35066(9) 0.0470(5) Uani 0.65 1 d PDU A 1
F24B F 0.1766(4) 0.9021(5) 0.3624(3) 0.085(3) Uani 0.35 1 d PDU A 2
F25B F 0.0688(4) 0.8757(12) 0.3564(3) 0.186(7) Uani 0.35 1 d PDU A 2
F26B F 0.1407(4) 0.7783(4) 0.3543(2) 0.0835(17) Uani 0.35 1 d PDU A 2
O31 O 0.18063(6) 0.94534(7) 0.02304(5) 0.0224(2) Uani 1 1 d U . .
C32 C 0.13450(8) 0.99155(10) -0.00104(7) 0.0221(3) Uani 1 1 d U . .
C33 C 0.09290(9) 1.05578(12) 0.02694(8) 0.0271(3) Uani 1 1 d U . .
H33A H 0.0595 1.0849 0.0024 0.033 Uiso 1 1 calc R . .
C34 C 0.09887(8) 1.07855(10) 0.09015(7) 0.0219(3) Uani 1 1 d U . .
O35 O 0.13860(6) 1.04634(8) 0.12940(5) 0.0256(2) Uani 1 1 d U . .
C36 C 0.12642(9) 0.97728(11) -0.07215(7) 0.0275(3) Uani 1 1 d DU . .
C37 C 0.05421(9) 1.15473(11) 0.11637(8) 0.0288(3) Uani 1 1 d DU . .
F31 F 0.17297(7) 1.02485(10) -0.10249(5) 0.0496(3) Uani 1 1 d DU . .
F32 F 0.06693(7) 1.00403(10) -0.09314(5) 0.0479(3) Uani 1 1 d DU . .
F33 F 0.13382(7) 0.89076(8) -0.08826(5) 0.0399(3) Uani 1 1 d DU . .
F34 F 0.02316(7) 1.12836(9) 0.16786(6) 0.0459(3) Uani 1 1 d DU . .
F35 F 0.09210(7) 1.22687(8) 0.13073(7) 0.0478(3) Uani 1 1 d DU . .
F36 F 0.00789(6) 1.18352(8) 0.07630(6) 0.0419(3) Uani 1 1 d DU . .
O41 O 0.32553(5) 0.90215(7) 0.06355(5) 0.0218(2) Uani 1 1 d U . .
C42 C 0.38712(8) 0.91475(10) 0.06938(7) 0.0212(3) Uani 1 1 d U . .
C43 C 0.42140(8) 0.95166(12) 0.12040(8) 0.0259(3) Uani 1 1 d U . .
H43A H 0.4679 0.9641 0.1169 0.031 Uiso 1 1 calc R . .
C44 C 0.38846(8) 0.97052(10) 0.17626(7) 0.0229(3) Uani 1 1 d U . .
O45 O 0.32794(6) 0.95903(8) 0.18916(5) 0.0229(2) Uani 1 1 d U . .
C46 C 0.42826(9) 0.88643(12) 0.01188(8) 0.0279(3) Uani 1 1 d DU . .
C47 C 0.42986(9) 1.00709(14) 0.23143(8) 0.0344(4) Uani 1 1 d DU . .
F41 F 0.41846(7) 0.94566(9) -0.03499(5) 0.0433(3) Uani 1 1 d DU . .
F42 F 0.49355(5) 0.88190(10) 0.02262(6) 0.0440(3) Uani 1 1 d DU . .
F43 F 0.40850(6) 0.80487(8) -0.00890(5) 0.0380(2) Uani 1 1 d DU . .
F44 F 0.43239(8) 0.94533(12) 0.27670(6) 0.0624(4) Uani 1 1 d DU . .
F45 F 0.49245(6) 1.02677(11) 0.21695(6) 0.0527(4) Uani 1 1 d DU . .
F46 F 0.40199(8) 1.08126(12) 0.25468(9) 0.0769(6) Uani 1 1 d DU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
La 0.02261(4) 0.01324(4) 0.01295(4) 0.00054(2) -0.00129(3) 0.00052(3)
N1 0.0337(7) 0.0159(5) 0.0151(5) 0.0006(4) -0.0026(5) 0.0004(5)
S2 0.0470(2) 0.01904(17) 0.01587(16) 0.00146(13) -0.00632(15) 0.00160(16)
S3 0.0500(2) 0.01809(16) 0.01783(17) -0.00255(13) -0.00854(16) 0.00086(16)
N4 0.0394(8) 0.0146(5) 0.0171(6) -0.0014(4) -0.0047(5) 0.0002(5)
C5 0.0274(7) 0.0143(6) 0.0156(6) 0.0000(5) -0.0002(5) 0.0009(5)
C6 0.0269(7) 0.0145(6) 0.0155(6) 0.0012(5) -0.0007(5) 0.0011(5)
O7 0.0393(6) 0.0151(5) 0.0155(5) 0.0015(4) -0.0026(4) 0.0012(4)
C8 0.0303(7) 0.0187(6) 0.0156(6) -0.0002(5) -0.0016(5) 0.0032(5)
C9 0.0468(10) 0.0225(7) 0.0202(7) 0.0052(6) -0.0018(7) 0.0054(7)
C10 0.0441(10) 0.0332(9) 0.0169(7) 0.0037(6) -0.0042(6) 0.0088(7)
C11 0.0342(8) 0.0328(8) 0.0173(7) -0.0027(6) -0.0049(6) 0.0032(7)
C12 0.0296(7) 0.0234(7) 0.0188(7) -0.0024(5) -0.0030(6) -0.0004(6)
C13 0.0238(6) 0.0188(6) 0.0151(6) 0.0013(5) -0.0013(5) 0.0023(5)
N14 0.0271(6) 0.0164(5) 0.0151(5) -0.0002(4) -0.0027(4) 0.0005(4)
O21 0.0283(6) 0.0315(6) 0.0253(6) -0.0040(4) -0.0030(4) -0.0047(5)
C22 0.0234(7) 0.0212(7) 0.0374(9) -0.0037(6) -0.0028(6) -0.0017(6)
C23 0.0319(8) 0.0326(8) 0.0336(9) 0.0015(7) 0.0056(7) -0.0085(7)
C24 0.0297(7) 0.0251(7) 0.0197(7) 0.0027(5) 0.0031(6) 0.0013(6)
O25 0.0263(5) 0.0226(5) 0.0169(5) 0.0005(4) 0.0004(4) -0.0004(4)
C26 0.0342(9) 0.0351(10) 0.0552(12) -0.0050(8) -0.0092(9) -0.0096(8)
C27 0.0398(10) 0.0658(14) 0.0231(8) 0.0071(9) 0.0071(7) -0.0068(10)
F21 0.0399(7) 0.0707(10) 0.0838(11) -0.0055(8) 0.0026(7) -0.0293(7)
F22 0.0578(9) 0.0619(9) 0.0918(12) 0.0102(9) -0.0461(9) -0.0152(7)
F23 0.0651(9) 0.0421(7) 0.0786(10) -0.0271(7) -0.0060(8) -0.0148(7)
F24A 0.118(3) 0.078(2) 0.0341(13) -0.0068(13) 0.0358(18) -0.060(2)
F25A 0.0405(13) 0.168(4) 0.0206(13) 0.0097(18) 0.0001(10) 0.046(2)
F26A 0.0605(13) 0.0544(12) 0.0260(9) -0.0157(9) 0.0069(9) 0.0095(10)
F24B 0.159(7) 0.080(4) 0.016(2) -0.007(2) 0.002(3) -0.091(5)
F25B 0.071(4) 0.447(19) 0.038(3) 0.034(8) 0.028(3) 0.137(8)
F26B 0.145(5) 0.067(3) 0.039(2) 0.027(2) -0.020(3) -0.013(3)
O31 0.0292(5) 0.0210(5) 0.0169(5) 0.0017(4) -0.0029(4) 0.0037(4)
C32 0.0279(7) 0.0208(6) 0.0175(6) 0.0043(5) -0.0015(5) -0.0014(5)
C33 0.0297(8) 0.0296(8) 0.0221(7) 0.0034(6) -0.0034(6) 0.0067(6)
C34 0.0241(7) 0.0178(6) 0.0237(7) 0.0024(5) 0.0029(5) 0.0012(5)
O35 0.0340(6) 0.0233(5) 0.0196(5) 0.0000(4) -0.0011(4) 0.0069(5)
C36 0.0361(8) 0.0277(8) 0.0187(7) 0.0033(6) -0.0039(6) 0.0028(6)
C37 0.0302(8) 0.0240(7) 0.0320(8) 0.0021(6) 0.0057(6) 0.0043(6)
F31 0.0698(9) 0.0570(8) 0.0222(5) 0.0069(5) 0.0075(5) -0.0203(7)
F32 0.0536(7) 0.0620(8) 0.0281(6) -0.0029(5) -0.0174(5) 0.0229(6)
F33 0.0631(8) 0.0304(5) 0.0262(5) -0.0047(4) -0.0122(5) 0.0067(5)
F34 0.0514(7) 0.0491(7) 0.0371(6) 0.0062(5) 0.0206(5) 0.0135(6)
F35 0.0468(7) 0.0235(5) 0.0731(9) -0.0117(5) -0.0002(6) 0.0021(5)
F36 0.0373(6) 0.0433(6) 0.0451(7) 0.0042(5) 0.0003(5) 0.0200(5)
O41 0.0246(5) 0.0209(5) 0.0200(5) -0.0029(4) -0.0010(4) 0.0001(4)
C42 0.0263(7) 0.0180(6) 0.0193(7) -0.0011(5) 0.0005(5) 0.0015(5)
C43 0.0250(7) 0.0276(7) 0.0251(7) -0.0050(6) -0.0017(6) -0.0023(6)
C44 0.0287(7) 0.0189(6) 0.0211(7) -0.0031(5) -0.0047(5) -0.0018(5)
O45 0.0266(5) 0.0227(5) 0.0194(5) -0.0019(4) -0.0021(4) -0.0018(4)
C46 0.0289(8) 0.0321(8) 0.0227(7) -0.0036(6) 0.0010(6) 0.0022(6)
C47 0.0325(8) 0.0430(10) 0.0279(8) -0.0120(7) -0.0047(7) -0.0056(7)
F41 0.0542(7) 0.0495(7) 0.0262(5) 0.0087(5) 0.0091(5) 0.0051(6)
F42 0.0259(5) 0.0695(8) 0.0366(6) -0.0142(6) 0.0028(4) 0.0047(5)
F43 0.0439(6) 0.0364(6) 0.0336(6) -0.0168(5) 0.0024(5) 0.0039(5)
F44 0.0666(9) 0.0915(11) 0.0291(6) 0.0103(7) -0.0203(6) -0.0215(8)
F45 0.0381(6) 0.0801(10) 0.0399(7) -0.0156(7) -0.0057(5) -0.0238(6)
F46 0.0582(9) 0.0785(11) 0.0941(13) -0.0676(10) -0.0265(9) 0.0138(8)

_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
La O45 2.4523(11) . ?
La O21 2.4715(12) . ?
La O35 2.4729(12) . ?
La O31 2.4968(11) . ?
La O41 2.5035(11) . ?
La O25 2.5222(11) . ?
La N14 2.7492(12) . ?
La N1 2.8312(13) . ?
La N4 2.9345(13) 8_665 ?
N1 C5 1.3309(18) . ?
N1 S2 1.6398(13) . ?
S2 S3 2.0856(5) . ?
S3 N4 1.6507(14) . ?
N4 C5 1.3272(18) . ?
N4 La 2.9345(13) 8_655 ?
C5 C6 1.459(2) . ?
C6 N14 1.2957(18) . ?
C6 O7 1.3482(16) . ?
O7 C8 1.3898(18) . ?
C8 C9 1.377(2) . ?
C8 C13 1.387(2) . ?
C9 C10 1.391(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.399(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(2) . ?
C12 H12A 0.9500 . ?
C13 N14 1.4074(18) . ?
O21 C22 1.250(2) . ?
C22 C23 1.387(3) . ?
C22 C26 1.537(2) . ?
C23 C24 1.392(2) . ?
C23 H23A 0.9500 . ?
C24 O25 1.2522(19) . ?
C24 C27 1.548(2) . ?
C26 F22 1.321(3) . ?
C26 F21 1.331(3) . ?
C26 F23 1.332(3) . ?
C27 F25B 1.191(7) . ?
C27 F24B 1.260(7) . ?
C27 F24A 1.273(3) . ?
C27 F25A 1.292(4) . ?
C27 F26A 1.398(3) . ?
C27 F26B 1.502(5) . ?
O31 C32 1.2551(18) . ?
C32 C33 1.391(2) . ?
C32 C36 1.543(2) . ?
C33 C34 1.397(2) . ?
C33 H33A 0.9500 . ?
C34 O35 1.2485(19) . ?
C34 C37 1.535(2) . ?
C36 F33 1.322(2) . ?
C36 F32 1.331(2) . ?
C36 F31 1.332(2) . ?
C37 F34 1.322(2) . ?
C37 F36 1.331(2) . ?
C37 F35 1.336(2) . ?
O41 C42 1.2520(19) . ?
C42 C43 1.397(2) . ?
C42 C46 1.537(2) . ?
C43 C44 1.392(2) . ?
C43 H43A 0.9500 . ?
C44 O45 1.2530(19) . ?
C44 C47 1.538(2) . ?
C46 F42 1.328(2) . ?
C46 F43 1.334(2) . ?
C46 F41 1.340(2) . ?
C47 F46 1.318(2) . ?
C47 F45 1.322(2) . ?
C47 F44 1.326(2) . ?

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
O45 La O21 146.63(4) . . ?
O45 La O35 116.90(4) . . ?
O21 La O35 74.89(4) . . ?
O45 La O31 137.97(4) . . ?
O21 La O31 74.87(4) . . ?
O35 La O31 69.72(4) . . ?
O45 La O41 69.15(4) . . ?
O21 La O41 129.03(4) . . ?
O35 La O41 130.51(4) . . ?
O31 La O41 76.35(4) . . ?
O45 La O25 83.01(4) . . ?
O21 La O25 68.40(4) . . ?
O35 La O25 78.37(4) . . ?
O31 La O25 136.29(4) . . ?
O41 La O25 146.47(4) . . ?
O45 La N14 71.84(4) . . ?
O21 La N14 81.37(4) . . ?
O35 La N14 144.05(4) . . ?
O31 La N14 129.15(4) . . ?
O41 La N14 85.43(4) . . ?
O25 La N14 67.86(4) . . ?
O45 La N1 115.60(4) . . ?
O21 La N1 63.43(4) . . ?
O35 La N1 127.38(4) . . ?
O31 La N1 69.52(4) . . ?
O41 La N1 67.41(4) . . ?
O25 La N1 111.58(4) . . ?
N14 La N1 59.65(4) . . ?
O45 La N4 74.88(4) . 8_665 ?
O21 La N4 135.55(4) . 8_665 ?
O35 La N4 68.12(4) . 8_665 ?
O31 La N4 69.89(4) . 8_665 ?
O41 La N4 66.93(4) . 8_665 ?
O25 La N4 124.29(4) . 8_665 ?
N14 La N4 142.59(4) . 8_665 ?
N1 La N4 124.12(4) . 8_665 ?
C5 N1 S2 113.39(10) . . ?
C5 N1 La 119.30(9) . . ?
S2 N1 La 126.63(6) . . ?
N1 S2 S3 94.42(5) . . ?
N4 S3 S2 94.96(5) . . ?
C5 N4 S3 112.48(11) . . ?
C5 N4 La 126.65(10) . 8_655 ?
S3 N4 La 118.85(6) . 8_655 ?
N4 C5 N1 124.73(14) . . ?
N4 C5 C6 119.54(13) . . ?
N1 C5 C6 115.72(12) . . ?
N14 C6 O7 116.69(12) . . ?
N14 C6 C5 124.48(13) . . ?
O7 C6 C5 118.82(12) . . ?
C6 O7 C8 103.49(11) . . ?
C9 C8 C13 124.71(15) . . ?
C9 C8 O7 127.46(14) . . ?
C13 C8 O7 107.82(12) . . ?
C8 C9 C10 114.51(16) . . ?
C8 C9 H9A 122.7 . . ?
C10 C9 H9A 122.7 . . ?
C9 C10 C11 122.12(15) . . ?
C9 C10 H10A 118.9 . . ?
C11 C10 H10A 118.9 . . ?
C12 C11 C10 122.00(15) . . ?
C12 C11 H11A 119.0 . . ?
C10 C11 H11A 119.0 . . ?
C11 C12 C13 116.39(15) . . ?
C11 C12 H12A 121.8 . . ?
C13 C12 H12A 121.8 . . ?
C8 C13 C12 120.20(14) . . ?
C8 C13 N14 108.13(13) . . ?
C12 C13 N14 131.67(14) . . ?
C6 N14 C13 103.85(12) . . ?
C6 N14 La 118.28(9) . . ?
C13 N14 La 135.13(9) . . ?
C22 O21 La 137.57(11) . . ?
O21 C22 C23 127.94(16) . . ?
O21 C22 C26 113.33(16) . . ?
C23 C22 C26 118.73(16) . . ?
C22 C23 C24 121.10(16) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
O25 C24 C23 128.67(15) . . ?
O25 C24 C27 115.07(15) . . ?
C23 C24 C27 116.24(15) . . ?
C24 O25 La 134.94(10) . . ?
F22 C26 F21 107.92(19) . . ?
F22 C26 F23 107.7(2) . . ?
F21 C26 F23 106.98(18) . . ?
F22 C26 C22 110.75(17) . . ?
F21 C26 C22 113.53(18) . . ?
F23 C26 C22 109.71(17) . . ?
F25B C27 F24B 126.9(7) . . ?
F25B C27 F24A 40.5(7) . . ?
F24B C27 F24A 122.7(4) . . ?
F25B C27 F25A 130.3(4) . . ?
F24B C27 F25A 17.4(5) . . ?
F24A C27 F25A 112.5(3) . . ?
F25B C27 F26A 64.7(9) . . ?
F24B C27 F26A 84.4(5) . . ?
F24A C27 F26A 103.2(2) . . ?
F25A C27 F26A 100.8(3) . . ?
F25B C27 F26B 96.9(8) . . ?
F24B C27 F26B 89.8(5) . . ?
F24A C27 F26B 56.5(3) . . ?
F25A C27 F26B 72.7(3) . . ?
F26A C27 F26B 150.4(3) . . ?
F25B C27 C24 115.5(4) . . ?
F24B C27 C24 114.6(4) . . ?
F24A C27 C24 116.3(2) . . ?
F25A C27 C24 114.2(2) . . ?
F26A C27 C24 107.91(17) . . ?
F26B C27 C24 100.9(3) . . ?
C32 O31 La 134.78(10) . . ?
O31 C32 C33 128.90(15) . . ?
O31 C32 C36 114.09(14) . . ?
C33 C32 C36 116.92(14) . . ?
C32 C33 C34 121.76(15) . . ?
C32 C33 H33A 119.1 . . ?
C34 C33 H33A 119.1 . . ?
O35 C34 C33 127.91(15) . . ?
O35 C34 C37 113.55(14) . . ?
C33 C34 C37 118.48(14) . . ?
C34 O35 La 136.58(10) . . ?
F33 C36 F32 107.13(14) . . ?
F33 C36 F31 107.25(15) . . ?
F32 C36 F31 107.87(14) . . ?
F33 C36 C32 112.02(13) . . ?
F32 C36 C32 112.70(14) . . ?
F31 C36 C32 109.63(14) . . ?
F34 C37 F36 107.57(15) . . ?
F34 C37 F35 107.83(16) . . ?
F36 C37 F35 107.01(14) . . ?
F34 C37 C34 111.42(14) . . ?
F36 C37 C34 113.60(15) . . ?
F35 C37 C34 109.17(14) . . ?
C42 O41 La 135.48(10) . . ?
O41 C42 C43 128.15(15) . . ?
O41 C42 C46 114.06(13) . . ?
C43 C42 C46 117.79(14) . . ?
C44 C43 C42 120.96(15) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
O45 C44 C43 128.29(14) . . ?
O45 C44 C47 113.46(14) . . ?
C43 C44 C47 118.20(15) . . ?
C44 O45 La 136.68(10) . . ?
F42 C46 F43 107.72(14) . . ?
F42 C46 F41 107.79(15) . . ?
F43 C46 F41 106.69(14) . . ?
F42 C46 C42 113.70(14) . . ?
F43 C46 C42 110.46(14) . . ?
F41 C46 C42 110.20(14) . . ?
F46 C47 F45 108.02(17) . . ?
F46 C47 F44 107.64(18) . . ?
F45 C47 F44 106.48(17) . . ?
F46 C47 C44 110.40(16) . . ?
F45 C47 C44 113.98(15) . . ?
F44 C47 C44 110.07(15) . . ?

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
O45 La N1 C5 57.88(12) . . . . ?
O21 La N1 C5 -84.84(11) . . . . ?
O35 La N1 C5 -126.35(11) . . . . ?
O31 La N1 C5 -167.67(12) . . . . ?
O41 La N1 C5 109.07(12) . . . . ?
O25 La N1 C5 -34.67(12) . . . . ?
N14 La N1 C5 10.81(10) . . . . ?
N4 La N1 C5 146.46(11) 8_665 . . . ?
O45 La N1 S2 -132.25(8) . . . . ?
O21 La N1 S2 85.03(9) . . . . ?
O35 La N1 S2 43.53(10) . . . . ?
O31 La N1 S2 2.20(8) . . . . ?
O41 La N1 S2 -81.06(8) . . . . ?
O25 La N1 S2 135.21(8) . . . . ?
N14 La N1 S2 -179.32(10) . . . . ?
N4 La N1 S2 -43.66(10) 8_665 . . . ?
C5 N1 S2 S3 -0.95(11) . . . . ?
La N1 S2 S3 -171.33(7) . . . . ?
N1 S2 S3 N4 0.61(7) . . . . ?
S2 S3 N4 C5 -0.17(12) . . . . ?
S2 S3 N4 La -165.09(6) . . . 8_655 ?
S3 N4 C5 N1 -0.5(2) . . . . ?
La N4 C5 N1 162.95(11) 8_655 . . . ?
S3 N4 C5 C6 179.44(11) . . . . ?
La N4 C5 C6 -17.1(2) 8_655 . . . ?
S2 N1 C5 N4 1.1(2) . . . . ?
La N1 C5 N4 172.29(12) . . . . ?
S2 N1 C5 C6 -178.85(11) . . . . ?
La N1 C5 C6 -7.70(17) . . . . ?
N4 C5 C6 N14 173.57(15) . . . . ?
N1 C5 C6 N14 -6.4(2) . . . . ?
N4 C5 C6 O7 -6.2(2) . . . . ?
N1 C5 C6 O7 173.83(14) . . . . ?
N14 C6 O7 C8 -0.28(18) . . . . ?
C5 C6 O7 C8 179.48(13) . . . . ?
C6 O7 C8 C9 177.73(17) . . . . ?
C6 O7 C8 C13 -0.74(16) . . . . ?
C13 C8 C9 C10 -2.6(3) . . . . ?
O7 C8 C9 C10 179.22(16) . . . . ?
C8 C9 C10 C11 0.2(3) . . . . ?
C9 C10 C11 C12 1.6(3) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C9 C8 C13 C12 3.2(3) . . . . ?
O7 C8 C13 C12 -178.27(14) . . . . ?
C9 C8 C13 N14 -177.10(16) . . . . ?
O7 C8 C13 N14 1.43(17) . . . . ?
C11 C12 C13 C8 -1.2(2) . . . . ?
C11 C12 C13 N14 179.14(16) . . . . ?
O7 C6 N14 C13 1.14(18) . . . . ?
C5 C6 N14 C13 -178.61(14) . . . . ?
O7 C6 N14 La -162.91(10) . . . . ?
C5 C6 N14 La 17.4(2) . . . . ?
C8 C13 N14 C6 -1.53(16) . . . . ?
C12 C13 N14 C6 178.12(17) . . . . ?
C8 C13 N14 La 158.40(11) . . . . ?
C12 C13 N14 La -21.9(3) . . . . ?
O45 La N14 C6 -149.56(12) . . . . ?
O21 La N14 C6 50.61(11) . . . . ?
O35 La N14 C6 99.42(12) . . . . ?
O31 La N14 C6 -11.75(13) . . . . ?
O41 La N14 C6 -80.02(11) . . . . ?
O25 La N14 C6 120.72(12) . . . . ?
N1 La N14 C6 -13.58(10) . . . . ?
N4 La N14 C6 -121.30(11) 8_665 . . . ?
O45 La N14 C13 52.67(13) . . . . ?
O21 La N14 C13 -107.16(14) . . . . ?
O35 La N14 C13 -58.34(16) . . . . ?
O31 La N14 C13 -169.51(12) . . . . ?
O41 La N14 C13 122.22(14) . . . . ?
O25 La N14 C13 -37.05(13) . . . . ?
N1 La N14 C13 -171.34(15) . . . . ?
N4 La N14 C13 80.94(15) 8_665 . . . ?
O45 La O21 C22 22.1(2) . . . . ?
O35 La O21 C22 -94.17(17) . . . . ?
O31 La O21 C22 -166.77(17) . . . . ?
O41 La O21 C22 135.49(16) . . . . ?
O25 La O21 C22 -10.93(16) . . . . ?
N14 La O21 C22 58.60(17) . . . . ?
N1 La O21 C22 118.89(18) . . . . ?
N4 La O21 C22 -128.42(16) 8_665 . . . ?
La O21 C22 C23 6.8(3) . . . . ?
La O21 C22 C26 -172.78(13) . . . . ?
O21 C22 C23 C24 3.9(3) . . . . ?
C26 C22 C23 C24 -176.61(17) . . . . ?
C22 C23 C24 O25 -2.4(3) . . . . ?
C22 C23 C24 C27 175.92(18) . . . . ?
C23 C24 O25 La -9.1(3) . . . . ?
C27 C24 O25 La 172.57(12) . . . . ?
O45 La O25 C24 -150.64(15) . . . . ?
O21 La O25 C24 11.80(14) . . . . ?
O35 La O25 C24 89.98(15) . . . . ?
O31 La O25 C24 46.66(16) . . . . ?
O41 La O25 C24 -117.15(14) . . . . ?
N14 La O25 C24 -77.45(14) . . . . ?
N1 La O25 C24 -35.83(15) . . . . ?
N4 La O25 C24 143.04(14) 8_665 . . . ?
O21 C22 C26 F22 -53.9(2) . . . . ?
C23 C22 C26 F22 126.5(2) . . . . ?
O21 C22 C26 F21 -175.43(17) . . . . ?
C23 C22 C26 F21 5.0(3) . . . . ?
O21 C22 C26 F23 64.9(2) . . . . ?
C23 C22 C26 F23 -114.7(2) . . . . ?
O25 C24 C27 F25B 143.5(10) . . . . ?
C23 C24 C27 F25B -35.1(10) . . . . ?
O25 C24 C27 F24B -18.5(5) . . . . ?
C23 C24 C27 F24B 163.0(5) . . . . ?
O25 C24 C27 F24A -171.2(3) . . . . ?
C23 C24 C27 F24A 10.2(4) . . . . ?
O25 C24 C27 F25A -37.6(4) . . . . ?
C23 C24 C27 F25A 143.9(3) . . . . ?
O25 C24 C27 F26A 73.5(2) . . . . ?
C23 C24 C27 F26A -105.0(2) . . . . ?
O25 C24 C27 F26B -113.4(3) . . . . ?
C23 C24 C27 F26B 68.1(3) . . . . ?
O45 La O31 C32 -114.05(14) . . . . ?
O21 La O31 C32 73.19(14) . . . . ?
O35 La O31 C32 -5.98(14) . . . . ?
O41 La O31 C32 -149.34(15) . . . . ?
O25 La O31 C32 39.78(16) . . . . ?
N14 La O31 C32 138.32(13) . . . . ?
N1 La O31 C32 140.01(15) . . . . ?
N4 La O31 C32 -79.25(14) 8_665 . . . ?
La O31 C32 C33 4.8(3) . . . . ?
La O31 C32 C36 -178.63(10) . . . . ?
O31 C32 C33 C34 0.7(3) . . . . ?
C36 C32 C33 C34 -175.73(15) . . . . ?
C32 C33 C34 O35 -1.4(3) . . . . ?
C32 C33 C34 C37 175.93(15) . . . . ?
C33 C34 O35 La -3.7(3) . . . . ?
C37 C34 O35 La 178.85(11) . . . . ?
O45 La O35 C34 140.01(15) . . . . ?
O21 La O35 C34 -73.58(16) . . . . ?
O31 La O35 C34 5.55(15) . . . . ?
O41 La O35 C34 55.26(17) . . . . ?
O25 La O35 C34 -144.09(16) . . . . ?
N14 La O35 C34 -124.01(15) . . . . ?
N1 La O35 C34 -35.71(17) . . . . ?
N4 La O35 C34 81.28(16) 8_665 . . . ?
O31 C32 C36 F33 40.3(2) . . . . ?
C33 C32 C36 F33 -142.72(16) . . . . ?
O31 C32 C36 F32 161.19(14) . . . . ?
C33 C32 C36 F32 -21.8(2) . . . . ?
O31 C32 C36 F31 -78.66(18) . . . . ?
C33 C32 C36 F31 98.34(18) . . . . ?
O35 C34 C37 F34 -52.7(2) . . . . ?
C33 C34 C37 F34 129.62(17) . . . . ?
O35 C34 C37 F36 -174.38(14) . . . . ?
C33 C34 C37 F36 7.9(2) . . . . ?
O35 C34 C37 F35 66.29(18) . . . . ?
C33 C34 C37 F35 -111.40(18) . . . . ?
O45 La O41 C42 -5.08(13) . . . . ?
O21 La O41 C42 -152.40(13) . . . . ?
O35 La O41 C42 103.05(14) . . . . ?
O31 La O41 C42 150.47(14) . . . . ?
O25 La O41 C42 -40.96(17) . . . . ?
N14 La O41 C42 -77.38(14) . . . . ?
N1 La O41 C42 -136.32(15) . . . . ?
N4 La O41 C42 76.80(14) 8_665 . . . ?
La O41 C42 C43 -1.9(3) . . . . ?
La O41 C42 C46 179.00(10) . . . . ?
O41 C42 C43 C44 7.3(3) . . . . ?
C46 C42 C43 C44 -173.65(15) . . . . ?
C42 C43 C44 O45 -0.3(3) . . . . ?
C42 C43 C44 C47 177.33(16) . . . . ?
C43 C44 O45 La -12.6(3) . . . . ?
C47 C44 O45 La 169.72(11) . . . . ?
O21 La O45 C44 142.50(14) . . . . ?
O35 La O45 C44 -113.70(14) . . . . ?
O31 La O45 C44 -24.72(17) . . . . ?
O41 La O45 C44 12.19(14) . . . . ?
O25 La O45 C44 173.15(15) . . . . ?
N14 La O45 C44 104.21(15) . . . . ?
N1 La O45 C44 62.53(15) . . . . ?
N4 La O45 C44 -58.45(14) 8_665 . . . ?
O41 C42 C46 F42 -166.78(15) . . . . ?
C43 C42 C46 F42 14.0(2) . . . . ?
O41 C42 C46 F43 -45.56(19) . . . . ?
C43 C42 C46 F43 135.26(15) . . . . ?
O41 C42 C46 F41 72.07(18) . . . . ?
C43 C42 C46 F41 -107.11(17) . . . . ?
O45 C44 C47 F46 -52.8(2) . . . . ?
C43 C44 C47 F46 129.25(19) . . . . ?
O45 C44 C47 F45 -174.58(16) . . . . ?
C43 C44 C47 F45 7.5(2) . . . . ?
O45 C44 C47 F44 65.9(2) . . . . ?
C43 C44 C47 F44 -112.06(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.064


_database_code_depnum_ccdc_archive 'CCDC 936895'