# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1413999'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Sm(hfac)3(boaDTDA)]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_sum            'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_weight         993.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   19.8011(2)
_cell_length_b                   14.62079(12)
_cell_length_c                   21.27781(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6160.09(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    65213
_cell_measurement_theta_min      2.9400
_cell_measurement_theta_max      36.3130

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.201
_shelx_estimated_absorpt_T_min   0.308
_shelx_estimated_absorpt_T_max   0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3693
_diffrn_reflns_number            200643
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14915
_reflns_number_gt                11157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+23.5646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14915
_refine_ls_number_parameters     515
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.0885
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.167
_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_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
Sm1 Sm 0.27863(2) 0.58379(2) 0.62997(2) 0.01388(3) Uani 1 1 d . . . . .
S3 S 0.29568(4) 0.90981(5) 0.50353(3) 0.02144(12) Uani 1 1 d . . . . .
S2 S 0.30200(4) 0.76758(5) 0.49542(3) 0.02129(12) Uani 1 1 d . . . . .
O25 O 0.32531(10) 0.58530(13) 0.73675(8) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.27941(12) 0.74857(15) 0.56845(9) 0.0169(3) Uani 1 1 d . . . . .
O35 O 0.36081(10) 0.46418(14) 0.63098(9) 0.0198(3) Uani 1 1 d . . . . .
O31 O 0.31912(10) 0.56391(14) 0.52423(8) 0.0186(3) Uani 1 1 d . . . . .
O21 O 0.38413(10) 0.66111(15) 0.62887(9) 0.0213(4) Uani 1 1 d . . . . .
F35 F 0.40249(11) 0.28003(14) 0.63240(11) 0.0335(4) Uani 1 1 d . . . . .
O41 O 0.17984(10) 0.60436(14) 0.56516(8) 0.0183(3) Uani 1 1 d . . . . .
O45 O 0.18208(10) 0.54240(14) 0.68938(8) 0.0183(3) Uani 1 1 d . . . . .
F33 F 0.36724(11) 0.61752(13) 0.41224(8) 0.0289(4) Uani 1 1 d . . . . .
C13 C 0.22043(12) 0.75008(17) 0.75399(10) 0.0148(4) Uani 1 1 d . . . . .
F41 F 0.08364(11) 0.55791(15) 0.46747(8) 0.0305(4) Uani 1 1 d . . . . .
O7 O 0.24232(11) 0.88256(13) 0.70482(8) 0.0199(3) Uani 1 1 d . . . . .
N4 N 0.27295(12) 0.90930(15) 0.57815(10) 0.0184(4) Uani 1 1 d . . . . .
C42 C 0.11790(13) 0.58833(17) 0.57163(11) 0.0165(4) Uani 1 1 d . . . . .
F43 F 0.09285(10) 0.69939(13) 0.49413(9) 0.0281(4) Uani 1 1 d . . . . .
C5 C 0.26823(14) 0.82443(18) 0.60100(11) 0.0176(4) Uani 1 1 d . . . . .
C34 C 0.39991(13) 0.42903(18) 0.59174(12) 0.0183(4) Uani 1 1 d . . . . .
N14 N 0.23851(11) 0.73024(15) 0.69123(9) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.22422(14) 0.84406(18) 0.76188(11) 0.0176(4) Uani 1 1 d . . . . .
F42 F 0.00857(10) 0.62011(17) 0.52752(9) 0.0334(4) Uani 1 1 d . . . . .
F36 F 0.48958(10) 0.32011(14) 0.57841(9) 0.0297(4) Uani 1 1 d . . . . .
F31 F 0.32444(11) 0.48368(15) 0.39797(9) 0.0327(4) Uani 1 1 d . . . . .
F34 F 0.47414(11) 0.37576(15) 0.67080(9) 0.0339(4) Uani 1 1 d . . . . .
F32 F 0.43242(11) 0.50049(16) 0.40689(9) 0.0325(4) Uani 1 1 d . . . . .
C32 C 0.36502(13) 0.51626(18) 0.49969(11) 0.0175(4) Uani 1 1 d . . . . .
C6 C 0.24953(14) 0.81007(17) 0.66677(11) 0.0170(4) Uani 1 1 d . . . . .
C44 C 0.12096(14) 0.52881(18) 0.67789(12) 0.0190(4) Uani 1 1 d . . . . .
C11 C 0.18823(14) 0.7378(2) 0.86057(12) 0.0216(5) Uani 1 1 d . . . . .
H11A H 0.1742 0.7024 0.8956 0.026 Uiso 1 1 calc R U . . .
C43 C 0.08528(14) 0.5485(2) 0.62302(12) 0.0213(5) Uani 1 1 d . . . . .
H43A H 0.0385 0.5347 0.6206 0.026 Uiso 1 1 calc R U . . .
C12 C 0.20128(14) 0.6941(2) 0.80396(12) 0.0201(4) Uani 1 1 d . . . . .
H12A H 0.1974 0.6297 0.7995 0.024 Uiso 1 1 calc R U . . .
F23 F 0.46007(13) 0.81732(17) 0.60801(13) 0.0453(6) Uani 1 1 d . . . . .
C24 C 0.37353(14) 0.62677(19) 0.76194(12) 0.0196(4) Uani 1 1 d . . . . .
C37 C 0.44290(15) 0.3507(2) 0.61845(14) 0.0226(5) Uani 1 1 d . . . . .
C23 C 0.42306(16) 0.6811(2) 0.73341(14) 0.0264(5) Uani 1 1 d . . . . .
H23A H 0.4555 0.7116 0.7587 0.032 Uiso 1 1 calc R U . . .
C46 C 0.07429(14) 0.6172(2) 0.51477(12) 0.0216(5) Uani 1 1 d . . . . .
C9 C 0.21337(16) 0.8894(2) 0.81796(12) 0.0230(5) Uani 1 1 d . . . . .
H9A H 0.2180 0.9538 0.8222 0.028 Uiso 1 1 calc R U . . .
F21 F 0.52861(11) 0.77526(18) 0.68092(12) 0.0439(6) Uani 1 1 d . . . . .
C36 C 0.37299(14) 0.5301(2) 0.42819(12) 0.0206(5) Uani 1 1 d . . . . .
C22 C 0.42524(14) 0.69110(19) 0.66855(13) 0.0213(5) Uani 1 1 d . . . . .
C10 C 0.19517(16) 0.8331(2) 0.86756(12) 0.0246(5) Uani 1 1 d . . . . .
H10A H 0.1871 0.8596 0.9076 0.030 Uiso 1 1 calc R U . . .
C33 C 0.40610(14) 0.4506(2) 0.52787(12) 0.0220(5) Uani 1 1 d . . . . .
H33A H 0.4390 0.4199 0.5032 0.026 Uiso 1 1 calc R U . . .
F22 F 0.51685(13) 0.69253(19) 0.59786(13) 0.0492(6) Uani 1 1 d . . . . .
C26 C 0.48407(16) 0.7444(2) 0.63890(17) 0.0308(6) Uani 1 1 d . . . . .
C47 C 0.08103(16) 0.4892(2) 0.73377(14) 0.0284(6) Uani 1 1 d D . . . .
C27 C 0.38067(17) 0.6129(3) 0.83373(14) 0.0300(6) Uani 1 1 d . . . . .
F25 F 0.32151(11) 0.60694(19) 0.86268(9) 0.0380(5) Uani 1 1 d . U . . .
F24 F 0.41874(18) 0.6745(2) 0.86134(11) 0.0677(10) Uani 1 1 d . U . . .
F26 F 0.41048(13) 0.5315(2) 0.84543(11) 0.0468(6) Uani 1 1 d . U . . .
F45A F 0.0228(9) 0.4514(18) 0.7177(9) 0.054(4) Uani 0.59(5) 1 d D U P A -1
F44A F 0.0682(6) 0.5607(7) 0.7751(6) 0.0456(19) Uani 0.59(5) 1 d D U P A -1
F46A F 0.1163(7) 0.4287(11) 0.7663(5) 0.047(2) Uani 0.59(5) 1 d D U P A -1
F45B F 0.0174(9) 0.4738(13) 0.7207(12) 0.030(3) Uani 0.41(5) 1 d D U P A -2
F44B F 0.0824(12) 0.538(2) 0.7816(6) 0.050(4) Uani 0.41(5) 1 d D U P A -2
F46B F 0.1084(11) 0.408(2) 0.7468(19) 0.078(8) Uani 0.41(5) 1 d D U P A -2


_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
Sm1 O45 2.3706(19) . ?
Sm1 O21 2.375(2) . ?
Sm1 O35 2.389(2) . ?
Sm1 O31 2.4059(18) . ?
Sm1 O41 2.4123(19) . ?
Sm1 O25 2.4530(18) . ?
Sm1 N14 2.630(2) . ?
Sm1 N1 2.742(2) . ?
Sm1 N4 2.961(2) 8_655 ?
S3 N4 1.650(2) . ?
S3 S2 2.0903(10) . ?
S2 N1 1.641(2) . ?
O25 C24 1.252(3) . ?
N1 C5 1.326(3) . ?
O35 C34 1.249(3) . ?
O31 C32 1.259(3) . ?
O21 C22 1.252(3) . ?
F35 C37 1.341(4) . ?
O41 C42 1.256(3) . ?
O45 C44 1.251(3) . ?
F33 C36 1.327(3) . ?
C13 C8 1.386(4) . ?
C13 C12 1.394(3) . ?
C13 N14 1.413(3) . ?
F41 C46 1.341(3) . ?
O7 C6 1.341(3) . ?
O7 C8 1.385(3) . ?
N4 C5 1.336(3) . ?
N4 Sm1 2.961(2) 8_665 ?
C42 C43 1.397(4) . ?
C42 C46 1.545(4) . ?
F43 C46 1.331(3) . ?
C5 C6 1.463(3) . ?
C34 C33 1.401(4) . ?
C34 C37 1.536(4) . ?
N14 C6 1.296(3) . ?
C8 C9 1.382(4) . ?
F42 C46 1.330(3) . ?
F36 C37 1.334(3) . ?
F31 C36 1.341(3) . ?
F34 C37 1.325(3) . ?
F32 C36 1.333(3) . ?
C32 C33 1.393(4) . ?
C32 C36 1.543(3) . ?
C44 C43 1.395(4) . ?
C44 C47 1.541(4) . ?
C11 C12 1.388(4) . ?
C11 C10 1.407(4) . ?
F23 C26 1.340(4) . ?
C24 C23 1.401(4) . ?
C24 C27 1.547(4) . ?
C23 C22 1.388(4) . ?
C9 C10 1.387(4) . ?
F21 C26 1.335(4) . ?
C22 C26 1.537(4) . ?
F22 C26 1.326(4) . ?
C47 F44B 1.246(17) . ?
C47 F45B 1.31(2) . ?
C47 F46A 1.322(12) . ?
C47 F45A 1.323(16) . ?
C47 F46B 1.33(2) . ?
C47 F44A 1.390(9) . ?
C27 F24 1.314(4) . ?
C27 F25 1.326(4) . ?
C27 F26 1.351(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O45 Sm1 O21 146.72(7) . . ?
O45 Sm1 O35 110.96(7) . . ?
O21 Sm1 O35 75.49(7) . . ?
O45 Sm1 O31 137.44(7) . . ?
O21 Sm1 O31 75.83(7) . . ?
O35 Sm1 O31 72.12(6) . . ?
O45 Sm1 O41 71.50(6) . . ?
O21 Sm1 O41 130.41(7) . . ?
O35 Sm1 O41 130.46(7) . . ?
O31 Sm1 O41 75.57(6) . . ?
O45 Sm1 O25 79.18(6) . . ?
O21 Sm1 O25 70.94(7) . . ?
O35 Sm1 O25 75.02(6) . . ?
O31 Sm1 O25 137.87(7) . . ?
O41 Sm1 O25 146.50(6) . . ?
O45 Sm1 N14 72.53(7) . . ?
O21 Sm1 N14 83.28(7) . . ?
O35 Sm1 N14 142.88(7) . . ?
O31 Sm1 N14 131.49(7) . . ?
O41 Sm1 N14 86.38(7) . . ?
O25 Sm1 N14 69.35(6) . . ?
O45 Sm1 N1 118.91(7) . . ?
O21 Sm1 N1 64.67(7) . . ?
O35 Sm1 N1 130.07(7) . . ?
O31 Sm1 N1 69.99(6) . . ?
O41 Sm1 N1 67.80(7) . . ?
O25 Sm1 N1 115.60(6) . . ?
N14 Sm1 N1 61.50(6) . . ?
O45 Sm1 N4 72.57(7) . 8_655 ?
O21 Sm1 N4 135.21(7) . 8_655 ?
O35 Sm1 N4 66.89(7) . 8_655 ?
O31 Sm1 N4 70.29(7) . 8_655 ?
O41 Sm1 N4 67.35(7) . 8_655 ?
O25 Sm1 N4 118.86(6) . 8_655 ?
N14 Sm1 N4 141.44(7) . 8_655 ?
N1 Sm1 N4 125.54(6) . 8_655 ?
N4 S3 S2 95.24(9) . . ?
N1 S2 S3 94.25(9) . . ?
C24 O25 Sm1 133.51(17) . . ?
C5 N1 S2 113.48(18) . . ?
C5 N1 Sm1 118.99(15) . . ?
S2 N1 Sm1 127.05(11) . . ?
C34 O35 Sm1 135.83(17) . . ?
C32 O31 Sm1 134.07(17) . . ?
C22 O21 Sm1 137.04(18) . . ?
C42 O41 Sm1 134.90(16) . . ?
C44 O45 Sm1 135.79(16) . . ?
C8 C13 C12 120.3(2) . . ?
C8 C13 N14 107.7(2) . . ?
C12 C13 N14 132.0(2) . . ?
C6 O7 C8 103.6(2) . . ?
C5 N4 S3 111.92(17) . . ?
C5 N4 Sm1 129.83(16) . 8_665 ?
S3 N4 Sm1 116.65(11) . 8_665 ?
O41 C42 C43 127.9(2) . . ?
O41 C42 C46 114.1(2) . . ?
C43 C42 C46 117.9(2) . . ?
N1 C5 N4 125.1(2) . . ?
N1 C5 C6 114.9(2) . . ?
N4 C5 C6 120.0(2) . . ?
O35 C34 C33 127.6(3) . . ?
O35 C34 C37 113.8(2) . . ?
C33 C34 C37 118.6(2) . . ?
C6 N14 C13 103.7(2) . . ?
C6 N14 Sm1 118.89(16) . . ?
C13 N14 Sm1 135.43(16) . . ?
C9 C8 O7 127.0(2) . . ?
C9 C8 C13 124.9(2) . . ?
O7 C8 C13 108.1(2) . . ?
O31 C32 C33 128.6(2) . . ?
O31 C32 C36 114.2(2) . . ?
C33 C32 C36 117.1(2) . . ?
N14 C6 O7 116.8(2) . . ?
N14 C6 C5 123.8(2) . . ?
O7 C6 C5 119.4(2) . . ?
O45 C44 C43 128.4(2) . . ?
O45 C44 C47 113.9(2) . . ?
C43 C44 C47 117.6(2) . . ?
C12 C11 C10 121.9(2) . . ?
C44 C43 C42 120.5(2) . . ?
C11 C12 C13 116.3(3) . . ?
O25 C24 C23 128.6(2) . . ?
O25 C24 C27 115.4(2) . . ?
C23 C24 C27 116.0(2) . . ?
F34 C37 F36 107.8(2) . . ?
F34 C37 F35 107.8(3) . . ?
F36 C37 F35 107.2(2) . . ?
F34 C37 C34 111.3(2) . . ?
F36 C37 C34 113.4(2) . . ?
F35 C37 C34 109.0(2) . . ?
C22 C23 C24 120.8(3) . . ?
F42 C46 F43 108.0(2) . . ?
F42 C46 F41 108.0(2) . . ?
F43 C46 F41 107.3(2) . . ?
F42 C46 C42 113.3(2) . . ?
F43 C46 C42 110.5(2) . . ?
F41 C46 C42 109.5(2) . . ?
C8 C9 C10 114.3(3) . . ?
F33 C36 F32 107.6(2) . . ?
F33 C36 F31 107.7(2) . . ?
F32 C36 F31 107.8(2) . . ?
F33 C36 C32 111.7(2) . . ?
F32 C36 C32 112.5(2) . . ?
F31 C36 C32 109.5(2) . . ?
O21 C22 C23 127.8(3) . . ?
O21 C22 C26 113.2(3) . . ?
C23 C22 C26 119.0(3) . . ?
C9 C10 C11 122.2(2) . . ?
C32 C33 C34 121.4(2) . . ?
F22 C26 F21 108.1(3) . . ?
F22 C26 F23 107.8(3) . . ?
F21 C26 F23 107.1(3) . . ?
F22 C26 C22 110.6(3) . . ?
F21 C26 C22 113.4(3) . . ?
F23 C26 C22 109.6(3) . . ?
F44B C47 F45B 107.1(14) . . ?
F46A C47 F45A 108.5(10) . . ?
F44B C47 F46B 109.4(10) . . ?
F45B C47 F46B 106.4(15) . . ?
F46A C47 F44A 105.5(6) . . ?
F45A C47 F44A 108.6(10) . . ?
F44B C47 C44 113.8(8) . . ?
F45B C47 C44 113.2(11) . . ?
F46A C47 C44 112.6(5) . . ?
F45A C47 C44 113.8(8) . . ?
F46B C47 C44 106.7(11) . . ?
F44A C47 C44 107.4(5) . . ?
F24 C27 F25 110.1(3) . . ?
F24 C27 F26 105.7(3) . . ?
F25 C27 F26 104.0(3) . . ?
F24 C27 C24 113.8(3) . . ?
F25 C27 C24 112.7(2) . . ?
F26 C27 C24 109.7(3) . . ?

_refine_diff_density_max         5.362
_refine_diff_density_min         -1.931
_refine_diff_density_rms         0.188

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1414000'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Sm(hfac)3(boaDTDA)]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_sum            'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_weight         993.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   19.9769(2)
_cell_length_b                   14.81100(16)
_cell_length_c                   21.41308(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6335.66(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    46405
_cell_measurement_theta_min      3.0790
_cell_measurement_theta_max      33.6950

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.140
_shelx_estimated_absorpt_T_min   0.316
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.32419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3693
_diffrn_reflns_number            175977
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.637
_diffrn_reflns_theta_max         33.728
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12652
_reflns_number_gt                9224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+4.1844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12652
_refine_ls_number_parameters     543
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_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_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
Sm1 Sm 0.27952(2) 0.58251(2) 0.62871(2) 0.02802(4) Uani 1 1 d . . . . .
S3 S 0.29643(5) 0.90360(5) 0.50196(3) 0.04400(16) Uani 1 1 d . . . . .
S2 S 0.30198(4) 0.76317(5) 0.49395(3) 0.04309(15) Uani 1 1 d . . . . .
O25 O 0.32625(10) 0.58541(12) 0.73459(8) 0.0350(4) Uani 1 1 d . . . . .
N1 N 0.27974(11) 0.74491(15) 0.56664(9) 0.0334(4) Uani 1 1 d . . . . .
O35 O 0.35912(11) 0.46260(14) 0.63078(8) 0.0383(4) Uani 1 1 d . . . . .
O31 O 0.31910(10) 0.55894(13) 0.52425(8) 0.0357(4) Uani 1 1 d . . . . .
O21 O 0.38417(10) 0.65813(15) 0.62655(8) 0.0422(4) Uani 1 1 d . . . . .
F35 F 0.40205(13) 0.28192(15) 0.63516(12) 0.0735(7) Uani 1 1 d . . . . .
O41 O 0.18166(9) 0.60090(12) 0.56443(8) 0.0334(3) Uani 1 1 d . . . . .
O45 O 0.18416(9) 0.53960(12) 0.68759(7) 0.0341(4) Uani 1 1 d . . . . .
F33 F 0.36997(13) 0.61058(14) 0.41326(9) 0.0645(6) Uani 1 1 d . . . . .
C13 C 0.22180(11) 0.74786(18) 0.75133(10) 0.0298(4) Uani 1 1 d . . . . .
F41 F 0.08700(12) 0.55759(16) 0.46730(9) 0.0630(5) Uani 1 1 d . . . . .
O7 O 0.24350(11) 0.87804(12) 0.70164(8) 0.0390(4) Uani 1 1 d . . . . .
N4 N 0.27415(12) 0.90364(15) 0.57618(10) 0.0370(5) Uani 1 1 d . . . . .
C42 C 0.12026(13) 0.58647(16) 0.57108(11) 0.0327(5) Uani 1 1 d . . . . .
F43 F 0.09548(10) 0.69578(14) 0.49411(9) 0.0572(5) Uani 1 1 d . . . . .
C5 C 0.26936(13) 0.82016(16) 0.59910(11) 0.0312(4) Uani 1 1 d . . . . .
C34 C 0.39857(13) 0.42718(16) 0.59241(13) 0.0348(5) Uani 1 1 d . . . . .
N14 N 0.24002(11) 0.72777(14) 0.68916(9) 0.0311(4) Uani 1 1 d . . . . .
C8 C 0.22545(14) 0.84078(18) 0.75875(11) 0.0361(5) Uani 1 1 d . . . . .
F42 F 0.01234(10) 0.61771(19) 0.52710(10) 0.0684(6) Uani 1 1 d . . . . .
F36 F 0.48704(10) 0.31964(15) 0.58105(10) 0.0634(5) Uani 1 1 d . . . . .
F31 F 0.32334(13) 0.48336(18) 0.39951(9) 0.0755(7) Uani 1 1 d . . . . .
F34 F 0.47250(13) 0.37796(17) 0.67075(10) 0.0746(7) Uani 1 1 d . . . . .
F32 F 0.42997(12) 0.49321(18) 0.40782(9) 0.0753(7) Uani 1 1 d . . . . .
C32 C 0.36431(13) 0.51152(18) 0.50051(11) 0.0352(5) Uani 1 1 d . . . . .
C6 C 0.25042(13) 0.80559(16) 0.66424(10) 0.0313(4) Uani 1 1 d . . . . .
C44 C 0.12317(14) 0.52758(17) 0.67668(11) 0.0357(5) Uani 1 1 d . . . . .
C11 C 0.18938(15) 0.7373(2) 0.85682(12) 0.0420(6) Uani 1 1 d . . . . .
H11A H 0.1752 0.7028 0.8918 0.050 Uiso 1 1 calc R U . . .
C43 C 0.08796(14) 0.5477(2) 0.62227(12) 0.0390(5) Uani 1 1 d . . . . .
H43A H 0.0414 0.5349 0.6200 0.047 Uiso 1 1 calc R U . . .
C12 C 0.20320(14) 0.69334(18) 0.80121(11) 0.0355(5) Uani 1 1 d . . . . .
H12A H 0.2001 0.6296 0.7974 0.043 Uiso 1 1 calc R U . . .
F23 F 0.45697(14) 0.81492(18) 0.60653(14) 0.0855(8) Uani 1 1 d . . . . .
C24 C 0.37434(14) 0.62663(19) 0.75903(12) 0.0389(5) Uani 1 1 d . . . . .
C37 C 0.44111(16) 0.3512(2) 0.62044(14) 0.0433(6) Uani 1 1 d . . . . .
C23 C 0.42301(16) 0.6793(2) 0.72979(15) 0.0508(7) Uani 1 1 d . . . . .
H23A H 0.4556 0.7095 0.7545 0.061 Uiso 1 1 calc R U . . .
C46 C 0.07734(15) 0.6147(2) 0.51463(12) 0.0435(6) Uani 1 1 d . . . . .
C9 C 0.21402(17) 0.8860(2) 0.81370(13) 0.0470(7) Uani 1 1 d . . . . .
H9A H 0.2184 0.9496 0.8174 0.056 Uiso 1 1 calc R U . . .
F21 F 0.52603(12) 0.7743(2) 0.67674(14) 0.0941(9) Uani 1 1 d . . . . .
C36 C 0.37241(15) 0.5247(2) 0.42943(12) 0.0411(6) Uani 1 1 d . . . . .
C22 C 0.42483(14) 0.68868(19) 0.66542(14) 0.0411(6) Uani 1 1 d . . . . .
C10 C 0.19563(19) 0.8312(2) 0.86320(13) 0.0499(7) Uani 1 1 d . . . . .
H10A H 0.1870 0.8580 0.9027 0.060 Uiso 1 1 calc R U . . .
C33 C 0.40443(15) 0.4473(2) 0.52910(12) 0.0416(6) Uani 1 1 d . . . . .
H33A H 0.4368 0.4161 0.5048 0.050 Uiso 1 1 calc R U . . .
F22 F 0.51411(15) 0.6939(2) 0.59424(16) 0.1048(11) Uani 1 1 d . . . . .
C26 C 0.48159(19) 0.7432(3) 0.63536(19) 0.0611(9) Uani 1 1 d . . . . .
C47 C 0.08400(17) 0.4878(3) 0.73168(14) 0.0547(8) Uani 1 1 d D . . . .
C27 C 0.38092(19) 0.6156(4) 0.83049(15) 0.0667(11) Uani 1 1 d . . . . .
F45A F 0.0291(9) 0.4494(17) 0.7168(6) 0.105(6) Uani 0.49(3) 1 d D U P A -1
F44A F 0.0688(6) 0.5579(7) 0.7707(5) 0.089(3) Uani 0.49(3) 1 d D U P A -1
F46A F 0.1186(7) 0.4360(13) 0.7674(6) 0.090(4) Uani 0.49(3) 1 d D U P A -1
F45B F 0.0197(6) 0.4761(10) 0.7200(7) 0.069(3) Uani 0.51(3) 1 d D U P A -2
F44B F 0.0900(11) 0.5314(17) 0.7805(4) 0.131(6) Uani 0.51(3) 1 d D U P A -2
F46B F 0.1066(6) 0.4025(11) 0.7393(11) 0.108(5) Uani 0.51(3) 1 d D U P A -2
F25A F 0.3307(4) 0.6051(6) 0.8585(3) 0.108(3) Uani 0.689(10) 1 d . U P B -1
F24A F 0.4218(5) 0.6689(5) 0.8577(3) 0.119(4) Uani 0.689(10) 1 d . U P B -1
F26A F 0.4091(2) 0.5296(4) 0.84174(19) 0.0818(16) Uani 0.689(10) 1 d . U P B -1
F24B F 0.3181(5) 0.5934(6) 0.8601(5) 0.0326(15) Uani 0.311(10) 1 d . U P B -2
F26B F 0.3640(7) 0.7151(7) 0.8515(4) 0.089(4) Uani 0.311(10) 1 d . U P B -2
F25B F 0.4346(6) 0.613(2) 0.8498(5) 0.135(10) Uani 0.311(10) 1 d . U P B -2


_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
Sm1 O45 2.3713(17) . ?
Sm1 O21 2.372(2) . ?
Sm1 O35 2.384(2) . ?
Sm1 O31 2.3979(16) . ?
Sm1 O41 2.4064(18) . ?
Sm1 O25 2.4523(18) . ?
Sm1 N14 2.632(2) . ?
Sm1 N1 2.748(2) . ?
S3 N4 1.650(2) . ?
S3 S2 2.0900(10) . ?
S2 N1 1.641(2) . ?
O25 C24 1.253(3) . ?
N1 C5 1.330(3) . ?
O35 C34 1.254(3) . ?
O31 C32 1.252(3) . ?
O21 C22 1.248(4) . ?
F35 C37 1.327(4) . ?
O41 C42 1.253(3) . ?
O45 C44 1.253(3) . ?
F33 C36 1.319(4) . ?
C13 C8 1.387(4) . ?
C13 C12 1.390(3) . ?
C13 N14 1.412(3) . ?
F41 C46 1.334(4) . ?
O7 C6 1.346(3) . ?
O7 C8 1.389(3) . ?
N4 C5 1.334(3) . ?
C42 C43 1.396(3) . ?
C42 C46 1.540(4) . ?
F43 C46 1.329(4) . ?
C5 C6 1.461(3) . ?
C34 C33 1.393(4) . ?
C34 C37 1.533(4) . ?
N14 C6 1.287(3) . ?
C8 C9 1.373(4) . ?
F42 C46 1.326(4) . ?
F36 C37 1.331(4) . ?
F31 C36 1.322(4) . ?
F34 C37 1.308(3) . ?
F32 C36 1.325(3) . ?
C32 C33 1.386(4) . ?
C32 C36 1.543(3) . ?
C44 C43 1.393(4) . ?
C44 C47 1.532(4) . ?
C11 C12 1.385(4) . ?
C11 C10 1.402(5) . ?
F23 C26 1.323(5) . ?
C24 C23 1.395(4) . ?
C24 C27 1.545(4) . ?
C23 C22 1.386(4) . ?
C9 C10 1.385(4) . ?
F21 C26 1.336(5) . ?
C22 C26 1.534(4) . ?
F22 C26 1.316(5) . ?
C47 F44B 1.234(11) . ?
C47 F45A 1.277(14) . ?
C47 F46A 1.285(10) . ?
C47 F45B 1.321(12) . ?
C47 F46B 1.352(13) . ?
C47 F44A 1.367(10) . ?
C27 F25B 1.151(10) . ?
C27 F25A 1.180(9) . ?
C27 F24A 1.276(6) . ?
C27 F26A 1.414(7) . ?
C27 F24B 1.444(11) . ?
C27 F26B 1.578(11) . ?

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 Sm1 O21 147.67(6) . . ?
O45 Sm1 O35 109.04(7) . . ?
O21 Sm1 O35 76.37(7) . . ?
O45 Sm1 O31 136.20(6) . . ?
O21 Sm1 O31 76.11(6) . . ?
O35 Sm1 O31 71.89(6) . . ?
O45 Sm1 O41 71.44(6) . . ?
O21 Sm1 O41 130.65(6) . . ?
O35 Sm1 O41 129.55(6) . . ?
O31 Sm1 O41 75.57(6) . . ?
O45 Sm1 O25 79.57(6) . . ?
O21 Sm1 O25 70.99(6) . . ?
O35 Sm1 O25 75.04(6) . . ?
O31 Sm1 O25 137.69(7) . . ?
O41 Sm1 O25 146.73(6) . . ?
O45 Sm1 N14 73.54(6) . . ?
O21 Sm1 N14 83.56(7) . . ?
O35 Sm1 N14 143.10(6) . . ?
O31 Sm1 N14 132.58(6) . . ?
O41 Sm1 N14 86.86(6) . . ?
O25 Sm1 N14 69.21(6) . . ?
O45 Sm1 N1 119.54(6) . . ?
O21 Sm1 N1 64.91(7) . . ?
O35 Sm1 N1 131.30(7) . . ?
O31 Sm1 N1 71.08(6) . . ?
O41 Sm1 N1 68.01(6) . . ?
O25 Sm1 N1 115.54(6) . . ?
N14 Sm1 N1 61.50(6) . . ?
N4 S3 S2 95.37(8) . . ?
N1 S2 S3 94.12(9) . . ?
C24 O25 Sm1 133.37(17) . . ?
C5 N1 S2 113.57(17) . . ?
C5 N1 Sm1 118.73(14) . . ?
S2 N1 Sm1 127.11(11) . . ?
C34 O35 Sm1 135.95(17) . . ?
C32 O31 Sm1 134.29(16) . . ?
C22 O21 Sm1 137.04(18) . . ?
C42 O41 Sm1 135.30(15) . . ?
C44 O45 Sm1 136.05(15) . . ?
C8 C13 C12 120.2(2) . . ?
C8 C13 N14 107.7(2) . . ?
C12 C13 N14 132.2(2) . . ?
C6 O7 C8 103.52(19) . . ?
C5 N4 S3 111.92(18) . . ?
O41 C42 C43 127.7(2) . . ?
O41 C42 C46 114.2(2) . . ?
C43 C42 C46 118.1(2) . . ?
N1 C5 N4 125.0(2) . . ?
N1 C5 C6 114.6(2) . . ?
N4 C5 C6 120.4(2) . . ?
O35 C34 C33 127.0(2) . . ?
O35 C34 C37 113.5(2) . . ?
C33 C34 C37 119.4(2) . . ?
C6 N14 C13 104.1(2) . . ?
C6 N14 Sm1 118.67(15) . . ?
C13 N14 Sm1 135.51(15) . . ?
C9 C8 C13 125.0(2) . . ?
C9 C8 O7 127.1(3) . . ?
C13 C8 O7 107.9(2) . . ?
O31 C32 C33 128.5(2) . . ?
O31 C32 C36 113.9(2) . . ?
C33 C32 C36 117.5(2) . . ?
N14 C6 O7 116.8(2) . . ?
N14 C6 C5 124.7(2) . . ?
O7 C6 C5 118.5(2) . . ?
O45 C44 C43 128.0(2) . . ?
O45 C44 C47 114.1(2) . . ?
C43 C44 C47 117.9(2) . . ?
C12 C11 C10 122.1(2) . . ?
C44 C43 C42 120.8(2) . . ?
C11 C12 C13 116.2(3) . . ?
O25 C24 C23 128.3(3) . . ?
O25 C24 C27 115.3(3) . . ?
C23 C24 C27 116.4(3) . . ?
F34 C37 F35 108.7(3) . . ?
F34 C37 F36 107.3(3) . . ?
F35 C37 F36 106.5(3) . . ?
F34 C37 C34 111.5(2) . . ?
F35 C37 C34 109.6(3) . . ?
F36 C37 C34 113.1(3) . . ?
C22 C23 C24 121.4(3) . . ?
F42 C46 F43 107.6(3) . . ?
F42 C46 F41 108.4(3) . . ?
F43 C46 F41 106.4(2) . . ?
F42 C46 C42 113.4(2) . . ?
F43 C46 C42 110.7(2) . . ?
F41 C46 C42 110.1(2) . . ?
C8 C9 C10 114.5(3) . . ?
F33 C36 F31 107.0(3) . . ?
F33 C36 F32 106.3(2) . . ?
F31 C36 F32 108.1(2) . . ?
F33 C36 C32 112.2(2) . . ?
F31 C36 C32 110.0(2) . . ?
F32 C36 C32 113.0(2) . . ?
O21 C22 C23 127.6(3) . . ?
O21 C22 C26 113.1(3) . . ?
C23 C22 C26 119.3(3) . . ?
C9 C10 C11 122.0(3) . . ?
C32 C33 C34 121.9(2) . . ?
F22 C26 F23 108.5(4) . . ?
F22 C26 F21 107.9(3) . . ?
F23 C26 F21 106.3(3) . . ?
F22 C26 C22 110.7(3) . . ?
F23 C26 C22 110.1(3) . . ?
F21 C26 C22 113.2(3) . . ?
F45A C47 F46A 110.2(9) . . ?
F44B C47 F45B 108.8(11) . . ?
F44B C47 F46B 110.7(8) . . ?
F45B C47 F46B 103.0(9) . . ?
F45A C47 F44A 107.4(11) . . ?
F46A C47 F44A 102.1(7) . . ?
F44B C47 C44 113.6(5) . . ?
F45A C47 C44 114.7(6) . . ?
F46A C47 C44 114.3(5) . . ?
F45B C47 C44 113.7(6) . . ?
F46B C47 C44 106.4(7) . . ?
F44A C47 C44 107.0(5) . . ?
F25A C27 F24A 113.2(7) . . ?
F25A C27 F26A 97.7(6) . . ?
F24A C27 F26A 103.0(5) . . ?
F25B C27 F24B 130.2(11) . . ?
F25B C27 C24 116.0(8) . . ?
F25A C27 C24 116.5(5) . . ?
F24A C27 C24 116.2(4) . . ?
F26A C27 C24 107.4(3) . . ?
F24B C27 C24 112.7(5) . . ?
F25B C27 F26B 97.2(12) . . ?
F24B C27 F26B 84.3(6) . . ?
C24 C27 F26B 99.5(5) . . ?

_refine_diff_density_max         2.518
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.114

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1414001'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Sm(hfac)3(boaDTDA)]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_sum            'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_weight         993.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   20.0503(2)
_cell_length_b                   14.9396(2)
_cell_length_c                   21.4630(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6429.10(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    44525
_cell_measurement_theta_min      2.8950
_cell_measurement_theta_max      32.5030

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.053
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.109
_shelx_estimated_absorpt_T_min   0.320
_shelx_estimated_absorpt_T_max   0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3693
_diffrn_reflns_number            172554
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.624
_diffrn_reflns_theta_max         32.576
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11709
_reflns_number_gt                8063
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0456P)²+9.9485P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11709
_refine_ls_number_parameters     543
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.002
_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_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
Sm1 Sm 0.28097(2) 0.58350(2) 0.62850(2) 0.03591(5) Uani 1 1 d . . . . .
S3 S 0.29658(6) 0.90023(7) 0.50103(4) 0.0578(3) Uani 1 1 d . . . . .
S2 S 0.30248(6) 0.76117(7) 0.49349(4) 0.0563(2) Uani 1 1 d . . . . .
O25 O 0.32763(12) 0.58650(16) 0.73385(10) 0.0430(5) Uani 1 1 d . . . . .
N1 N 0.28091(14) 0.7434(2) 0.56608(12) 0.0421(6) Uani 1 1 d . . . . .
O35 O 0.35852(14) 0.46332(17) 0.63112(10) 0.0472(6) Uani 1 1 d . . . . .
O31 O 0.31985(12) 0.55773(17) 0.52478(10) 0.0441(5) Uani 1 1 d . . . . .
O21 O 0.38507(14) 0.65846(19) 0.62616(11) 0.0521(6) Uani 1 1 d . . . . .
F35 F 0.40075(17) 0.2837(2) 0.63647(18) 0.0991(11) Uani 1 1 d . . . . .
O41 O 0.18342(12) 0.59995(16) 0.56477(10) 0.0416(5) Uani 1 1 d . . . . .
O45 O 0.18659(12) 0.53937(15) 0.68713(10) 0.0414(5) Uani 1 1 d . . . . .
F33 F 0.3712(2) 0.6063(2) 0.41386(13) 0.0898(10) Uani 1 1 d . . . . .
C13 C 0.22305(15) 0.7480(2) 0.75005(13) 0.0369(6) Uani 1 1 d . . . . .
F41 F 0.08899(16) 0.5577(2) 0.46859(12) 0.0826(8) Uani 1 1 d . . . . .
O7 O 0.24387(15) 0.87586(16) 0.69992(11) 0.0504(6) Uani 1 1 d . . . . .
N4 N 0.27469(17) 0.9001(2) 0.57469(14) 0.0493(7) Uani 1 1 d . . . . .
C42 C 0.12239(17) 0.5861(2) 0.57167(14) 0.0395(6) Uani 1 1 d . . . . .
F43 F 0.09736(14) 0.69351(19) 0.49454(12) 0.0747(7) Uani 1 1 d . . . . .
C5 C 0.26996(17) 0.8180(2) 0.59761(14) 0.0389(6) Uani 1 1 d . . . . .
C34 C 0.39743(18) 0.4273(2) 0.59326(17) 0.0440(7) Uani 1 1 d . . . . .
N14 N 0.24131(14) 0.72704(18) 0.68810(11) 0.0376(5) Uani 1 1 d . . . . .
C8 C 0.22578(19) 0.8396(2) 0.75672(15) 0.0443(7) Uani 1 1 d . . . . .
F42 F 0.01526(13) 0.6169(3) 0.52788(13) 0.0895(10) Uani 1 1 d . . . . .
F36 F 0.48512(15) 0.3199(2) 0.58287(15) 0.0864(9) Uani 1 1 d . . . . .
F31 F 0.32306(19) 0.4832(3) 0.40084(12) 0.1067(13) Uani 1 1 d . . . . .
F34 F 0.47146(19) 0.3789(2) 0.67099(16) 0.1038(12) Uani 1 1 d . . . . .
F32 F 0.42850(18) 0.4897(3) 0.40872(13) 0.1054(12) Uani 1 1 d . . . . .
C32 C 0.36398(17) 0.5097(2) 0.50116(15) 0.0430(7) Uani 1 1 d . . . . .
C6 C 0.25142(18) 0.8046(2) 0.66290(13) 0.0390(6) Uani 1 1 d . . . . .
C44 C 0.12592(19) 0.5275(2) 0.67675(15) 0.0443(7) Uani 1 1 d . . . . .
C11A C 0.1907(2) 0.7380(3) 0.85498(16) 0.0520(9) Uani 1 1 d . . . . .
H11A H 0.1773 0.7043 0.8897 0.062 Uiso 1 1 calc R U . . .
C43 C 0.09047(19) 0.5482(3) 0.62312(16) 0.0489(8) Uani 1 1 d . . . . .
H43A H 0.0444 0.5365 0.6214 0.059 Uiso 1 1 calc R U . . .
C12 C 0.20489(18) 0.6944(2) 0.79986(15) 0.0434(7) Uani 1 1 d . . . . .
H12A H 0.2023 0.6318 0.7963 0.052 Uiso 1 1 calc R U . . .
F23 F 0.4568(2) 0.8138(2) 0.6061(2) 0.1122(12) Uani 1 1 d . . . . .
C24 C 0.37562(19) 0.6272(3) 0.75796(16) 0.0486(8) Uani 1 1 d . . . . .
C37 C 0.4395(2) 0.3521(3) 0.6220(2) 0.0577(9) Uani 1 1 d . . . . .
C23 C 0.4240(2) 0.6787(3) 0.7287(2) 0.0624(10) Uani 1 1 d . . . . .
H23A H 0.4564 0.7077 0.7531 0.075 Uiso 1 1 calc R U . . .
C46 C 0.0794(2) 0.6136(3) 0.51546(17) 0.0543(9) Uani 1 1 d . . . . .
C9 C 0.2138(2) 0.8850(3) 0.81138(19) 0.0632(12) Uani 1 1 d . . . . .
H9A H 0.2175 0.9475 0.8148 0.076 Uiso 1 1 calc R U . . .
F21 F 0.52562(17) 0.7745(3) 0.6758(2) 0.1237(15) Uani 1 1 d . . . . .
C36 C 0.3721(2) 0.5220(3) 0.43032(17) 0.0537(9) Uani 1 1 d . . . . .
C22 C 0.42567(19) 0.6885(3) 0.6647(2) 0.0517(8) Uani 1 1 d . . . . .
C10 C 0.1958(3) 0.8310(3) 0.86055(18) 0.0648(11) Uani 1 1 d . . . . .
H10A H 0.1866 0.8576 0.8993 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4033(2) 0.4461(3) 0.53016(17) 0.0519(8) Uani 1 1 d . . . . .
H33A H 0.4350 0.4147 0.5064 0.062 Uiso 1 1 calc R U . . .
F22 F 0.5143(2) 0.6957(3) 0.5938(2) 0.1363(17) Uani 1 1 d . . . . .
C26 C 0.4817(3) 0.7433(4) 0.6341(3) 0.0768(14) Uani 1 1 d . . . . .
C47 C 0.0870(2) 0.4883(4) 0.7316(2) 0.0696(13) Uani 1 1 d D . . . .
C27 C 0.3821(3) 0.6166(5) 0.8292(2) 0.0814(16) Uani 1 1 d . . . . .
F45A F 0.0321(11) 0.451(2) 0.7168(8) 0.133(8) Uani 0.50(3) 1 d D U P A -1
F44A F 0.0700(8) 0.5583(9) 0.7703(7) 0.110(5) Uani 0.50(3) 1 d D U P A -1
F46A F 0.1204(9) 0.4392(17) 0.7674(8) 0.109(7) Uani 0.50(3) 1 d D U P A -1
F45B F 0.0231(7) 0.4800(13) 0.7222(9) 0.089(5) Uani 0.50(3) 1 d D U P A -2
F44B F 0.0988(15) 0.522(2) 0.7811(5) 0.166(11) Uani 0.50(3) 1 d D U P A -2
F46B F 0.1076(7) 0.3979(11) 0.7343(13) 0.119(6) Uani 0.50(3) 1 d D U P A -2
F25A F 0.3363(7) 0.6058(11) 0.8566(5) 0.157(6) Uani 0.605(14) 1 d . U P B -1
F24A F 0.4254(7) 0.6640(9) 0.8559(5) 0.132(7) Uani 0.605(14) 1 d . U P B -1
F26A F 0.4088(4) 0.5291(6) 0.8398(3) 0.097(3) Uani 0.605(14) 1 d . U P B -1
F24B F 0.3206(5) 0.5892(6) 0.8585(5) 0.048(2) Uani 0.395(14) 1 d . U P B -2
F26B F 0.3662(9) 0.7110(7) 0.8517(5) 0.103(5) Uani 0.395(14) 1 d . U P B -2
F25B F 0.4355(8) 0.608(3) 0.8481(7) 0.175(15) Uani 0.395(14) 1 d . U P B -2


_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
Sm1 O45 2.366(2) . ?
Sm1 O21 2.369(3) . ?
Sm1 O35 2.376(3) . ?
Sm1 O31 2.390(2) . ?
Sm1 O41 2.399(2) . ?
Sm1 O25 2.447(2) . ?
Sm1 N14 2.621(3) . ?
Sm1 N1 2.739(3) . ?
S3 N4 1.641(3) . ?
S3 S2 2.0872(15) . ?
S2 N1 1.639(3) . ?
O25 C24 1.250(4) . ?
N1 C5 1.322(4) . ?
O35 C34 1.249(4) . ?
O31 C32 1.247(4) . ?
O21 C22 1.244(5) . ?
F35 C37 1.321(5) . ?
O41 C42 1.250(4) . ?
O45 C44 1.249(4) . ?
F33 C36 1.308(5) . ?
C13 C8 1.377(5) . ?
C13 C12 1.384(4) . ?
C13 N14 1.414(4) . ?
F41 C46 1.321(5) . ?
O7 C6 1.337(4) . ?
O7 C8 1.382(4) . ?
N4 C5 1.325(4) . ?
C42 C43 1.396(4) . ?
C42 C46 1.538(5) . ?
F43 C46 1.326(5) . ?
C5 C6 1.464(4) . ?
C34 C33 1.388(5) . ?
C34 C37 1.534(5) . ?
N14 C6 1.294(4) . ?
C8 C9 1.376(5) . ?
F42 C46 1.314(5) . ?
F36 C37 1.331(5) . ?
F31 C36 1.305(5) . ?
F34 C37 1.295(5) . ?
F32 C36 1.314(5) . ?
C32 C33 1.383(5) . ?
C32 C36 1.540(5) . ?
C44 C43 1.388(5) . ?
C44 C47 1.528(5) . ?
C11A C12 1.380(5) . ?
C11A C10 1.398(7) . ?
F23 C26 1.311(7) . ?
C24 C23 1.388(6) . ?
C24 C27 1.543(6) . ?
C23 C22 1.383(6) . ?
C9 C10 1.377(6) . ?
F21 C26 1.339(7) . ?
C22 C26 1.537(6) . ?
F22 C26 1.297(6) . ?
C47 F44B 1.200(12) . ?
C47 F46A 1.255(11) . ?
C47 F45A 1.276(17) . ?
C47 F45B 1.302(15) . ?
C47 F44A 1.378(12) . ?
C47 F46B 1.414(16) . ?
C27 F25A 1.101(13) . ?
C27 F25B 1.151(12) . ?
C27 F24A 1.259(9) . ?
C27 F26A 1.431(10) . ?
C27 F24B 1.442(12) . ?
C27 F26B 1.524(12) . ?

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 Sm1 O21 147.94(8) . . ?
O45 Sm1 O35 107.47(9) . . ?
O21 Sm1 O35 77.36(10) . . ?
O45 Sm1 O31 135.34(8) . . ?
O21 Sm1 O31 76.65(9) . . ?
O35 Sm1 O31 71.75(8) . . ?
O45 Sm1 O41 71.33(8) . . ?
O21 Sm1 O41 131.12(8) . . ?
O35 Sm1 O41 128.63(8) . . ?
O31 Sm1 O41 75.60(8) . . ?
O45 Sm1 O25 79.60(8) . . ?
O21 Sm1 O25 70.98(8) . . ?
O35 Sm1 O25 75.04(8) . . ?
O31 Sm1 O25 137.63(8) . . ?
O41 Sm1 O25 146.77(8) . . ?
O45 Sm1 N14 74.08(8) . . ?
O21 Sm1 N14 83.74(9) . . ?
O35 Sm1 N14 143.66(8) . . ?
O31 Sm1 N14 133.27(8) . . ?
O41 Sm1 N14 86.97(8) . . ?
O25 Sm1 N14 69.51(8) . . ?
O45 Sm1 N1 120.19(8) . . ?
O21 Sm1 N1 65.02(9) . . ?
O35 Sm1 N1 132.14(9) . . ?
O31 Sm1 N1 71.64(8) . . ?
O41 Sm1 N1 68.37(8) . . ?
O25 Sm1 N1 115.86(8) . . ?
N14 Sm1 N1 61.64(8) . . ?
N4 S3 S2 95.08(12) . . ?
N1 S2 S3 94.16(12) . . ?
C24 O25 Sm1 133.3(2) . . ?
C5 N1 S2 113.2(2) . . ?
C5 N1 Sm1 119.00(19) . . ?
S2 N1 Sm1 127.32(15) . . ?
C34 O35 Sm1 136.0(2) . . ?
C32 O31 Sm1 134.6(2) . . ?
C22 O21 Sm1 137.1(2) . . ?
C42 O41 Sm1 135.5(2) . . ?
C44 O45 Sm1 136.3(2) . . ?
C8 C13 C12 120.3(3) . . ?
C8 C13 N14 107.9(3) . . ?
C12 C13 N14 131.8(3) . . ?
C6 O7 C8 104.0(2) . . ?
C5 N4 S3 112.2(3) . . ?
O41 C42 C43 127.6(3) . . ?
O41 C42 C46 114.3(3) . . ?
C43 C42 C46 118.1(3) . . ?
N1 C5 N4 125.3(3) . . ?
N1 C5 C6 114.6(3) . . ?
N4 C5 C6 120.0(3) . . ?
O35 C34 C33 126.9(3) . . ?
O35 C34 C37 113.5(3) . . ?
C33 C34 C37 119.6(3) . . ?
C6 N14 C13 103.6(3) . . ?
C6 N14 Sm1 118.7(2) . . ?
C13 N14 Sm1 136.0(2) . . ?
C9 C8 C13 124.8(3) . . ?
C9 C8 O7 127.2(3) . . ?
C13 C8 O7 107.9(3) . . ?
O31 C32 C33 128.1(3) . . ?
O31 C32 C36 114.0(3) . . ?
C33 C32 C36 117.8(3) . . ?
N14 C6 O7 116.5(3) . . ?
N14 C6 C5 124.2(3) . . ?
O7 C6 C5 119.2(3) . . ?
O45 C44 C43 128.0(3) . . ?
O45 C44 C47 114.5(3) . . ?
C43 C44 C47 117.5(3) . . ?
C12 C11A C10 121.8(3) . . ?
C44 C43 C42 120.8(3) . . ?
C11A C12 C13 116.3(3) . . ?
O25 C24 C23 128.3(3) . . ?
O25 C24 C27 115.1(4) . . ?
C23 C24 C27 116.5(4) . . ?
F34 C37 F35 109.8(4) . . ?
F34 C37 F36 106.5(4) . . ?
F35 C37 F36 105.8(4) . . ?
F34 C37 C34 111.8(3) . . ?
F35 C37 C34 109.7(3) . . ?
F36 C37 C34 112.9(4) . . ?
C22 C23 C24 121.7(4) . . ?
F42 C46 F41 108.7(4) . . ?
F42 C46 F43 107.5(4) . . ?
F41 C46 F43 105.8(3) . . ?
F42 C46 C42 113.5(3) . . ?
F41 C46 C42 110.3(3) . . ?
F43 C46 C42 110.7(3) . . ?
C8 C9 C10 114.2(4) . . ?
F31 C36 F33 106.6(4) . . ?
F31 C36 F32 108.3(4) . . ?
F33 C36 F32 105.7(4) . . ?
F31 C36 C32 110.2(3) . . ?
F33 C36 C32 112.4(3) . . ?
F32 C36 C32 113.3(4) . . ?
O21 C22 C23 127.3(4) . . ?
O21 C22 C26 112.7(4) . . ?
C23 C22 C26 119.9(4) . . ?
C9 C10 C11A 122.4(4) . . ?
C32 C33 C34 122.0(3) . . ?
F22 C26 F23 109.0(5) . . ?
F22 C26 F21 107.9(5) . . ?
F23 C26 F21 106.1(5) . . ?
F22 C26 C22 111.2(4) . . ?
F23 C26 C22 110.2(4) . . ?
F21 C26 C22 112.4(5) . . ?
F46A C47 F45A 110.7(12) . . ?
F44B C47 F45B 111.7(16) . . ?
F46A C47 F44A 101.9(9) . . ?
F45A C47 F44A 105.8(13) . . ?
F44B C47 F46B 107.8(13) . . ?
F45B C47 F46B 101.7(10) . . ?
F44B C47 C44 114.9(7) . . ?
F46A C47 C44 115.0(6) . . ?
F45A C47 C44 114.7(9) . . ?
F45B C47 C44 114.8(8) . . ?
F44A C47 C44 107.4(7) . . ?
F46B C47 C44 104.5(9) . . ?
F25A C27 F24A 114.5(10) . . ?
F25A C27 F26A 95.4(10) . . ?
F24A C27 F26A 100.5(7) . . ?
F25B C27 F24B 127.8(15) . . ?
F25B C27 F26B 100.5(15) . . ?
F24B C27 F26B 86.9(7) . . ?
F25A C27 C24 118.2(7) . . ?
F25B C27 C24 115.9(10) . . ?
F24A C27 C24 116.9(7) . . ?
F26A C27 C24 106.4(5) . . ?
F24B C27 C24 112.9(5) . . ?
F26B C27 C24 101.6(6) . . ?

_refine_diff_density_max         2.965
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1414002'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Sm(hfac)3(boaDTDA)]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_sum            'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_weight         993.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   20.1162(2)
_cell_length_b                   15.14532(19)
_cell_length_c                   21.5437(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6563.64(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    35438
_cell_measurement_theta_min      3.0320
_cell_measurement_theta_max      28.5500

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.011
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.065
_shelx_estimated_absorpt_T_min   0.326
_shelx_estimated_absorpt_T_max   0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.34427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3693
_diffrn_reflns_number            135461
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.608
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8465
_reflns_number_gt                5946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+8.8351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8465
_refine_ls_number_parameters     543
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_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_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
Sm1 Sm 0.28377(2) 0.58552(2) 0.62859(2) 0.05047(8) Uani 1 1 d . . . . .
S3 S 0.29709(9) 0.89562(10) 0.49976(6) 0.0834(4) Uani 1 1 d . . . . .
S2 S 0.30394(8) 0.75844(10) 0.49295(5) 0.0799(4) Uani 1 1 d . . . . .
O25 O 0.33017(15) 0.5883(2) 0.73338(13) 0.0582(7) Uani 1 1 d . . . . .
N1 N 0.28289(18) 0.7416(3) 0.56529(15) 0.0608(9) Uani 1 1 d . . . . .
O35 O 0.35866(17) 0.4649(2) 0.63183(12) 0.0627(8) Uani 1 1 d . . . . .
O31 O 0.32159(15) 0.5566(2) 0.52579(13) 0.0611(7) Uani 1 1 d . . . . .
O21 O 0.38728(17) 0.6592(2) 0.62626(14) 0.0700(8) Uani 1 1 d . . . . .
F35 F 0.3994(2) 0.2867(3) 0.6377(2) 0.1379(18) Uani 1 1 d . . . . .
O41 O 0.18613(15) 0.59879(19) 0.56563(13) 0.0570(7) Uani 1 1 d . . . . .
O45 O 0.19036(16) 0.53935(19) 0.68702(12) 0.0567(7) Uani 1 1 d . . . . .
F33 F 0.3727(3) 0.6004(3) 0.41434(17) 0.1316(16) Uani 1 1 d . . . . .
C13 C 0.22518(19) 0.7485(3) 0.74835(17) 0.0519(9) Uani 1 1 d . . . . .
F41 F 0.0923(2) 0.5580(3) 0.47035(16) 0.1128(12) Uani 1 1 d . . . . .
O7 O 0.2443(2) 0.8734(2) 0.69741(14) 0.0701(8) Uani 1 1 d . . . . .
N4 N 0.2757(2) 0.8960(3) 0.57273(19) 0.0734(11) Uani 1 1 d . . . . .
C42 C 0.1258(2) 0.5862(3) 0.57293(18) 0.0521(9) Uani 1 1 d . . . . .
F43 F 0.10023(19) 0.6903(2) 0.49544(16) 0.1052(11) Uani 1 1 d . . . . .
C5 C 0.2710(2) 0.8158(3) 0.59653(18) 0.0559(10) Uani 1 1 d . . . . .
C34 C 0.3965(2) 0.4270(3) 0.5945(2) 0.0616(11) Uani 1 1 d . . . . .
N14 N 0.24352(17) 0.7270(2) 0.68683(14) 0.0507(7) Uani 1 1 d . . . . .
C8 C 0.2262(2) 0.8390(3) 0.7541(2) 0.0623(11) Uani 1 1 d . . . . .
F42 F 0.01918(17) 0.6159(3) 0.52939(17) 0.1233(15) Uani 1 1 d . . . . .
F36 F 0.4831(2) 0.3204(3) 0.5854(2) 0.1183(13) Uani 1 1 d . . . . .
F31 F 0.3236(3) 0.4824(4) 0.40283(16) 0.161(2) Uani 1 1 d . . . . .
F34 F 0.4699(3) 0.3792(3) 0.6719(2) 0.148(2) Uani 1 1 d . . . . .
F32 F 0.4272(3) 0.4863(4) 0.41011(17) 0.152(2) Uani 1 1 d . . . . .
C32 C 0.3640(2) 0.5076(3) 0.50234(19) 0.0605(10) Uani 1 1 d . . . . .
C6 C 0.2524(2) 0.8033(3) 0.66142(18) 0.0551(9) Uani 1 1 d . . . . .
C44 C 0.1301(2) 0.5285(3) 0.67719(19) 0.0597(10) Uani 1 1 d . . . . .
C11 C 0.1924(3) 0.7395(4) 0.8530(2) 0.0700(12) Uani 1 1 d . . . . .
H11A H 0.1797 0.7069 0.8875 0.084 Uiso 1 1 calc R U . . .
C43 C 0.0946(2) 0.5490(4) 0.62424(19) 0.0638(11) Uani 1 1 d . . . . .
H43A H 0.0492 0.5377 0.6229 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2074(2) 0.6964(3) 0.79844(19) 0.0590(10) Uani 1 1 d . . . . .
H12A H 0.2057 0.6351 0.7954 0.071 Uiso 1 1 calc R U . . .
F23 F 0.4576(3) 0.8130(3) 0.6068(3) 0.1504(18) Uani 1 1 d . . . . .
C24 C 0.3782(2) 0.6280(3) 0.7572(2) 0.0648(11) Uani 1 1 d . . . . .
C37 C 0.4377(3) 0.3532(4) 0.6239(3) 0.0784(14) Uani 1 1 d . . . . .
C23 C 0.4261(3) 0.6789(4) 0.7281(3) 0.0835(15) Uani 1 1 d . . . . .
H23A H 0.4583 0.7069 0.7521 0.100 Uiso 1 1 calc R U . . .
C46 C 0.0822(3) 0.6117(4) 0.5170(2) 0.0741(13) Uani 1 1 d . . . . .
C9 C 0.2132(3) 0.8836(4) 0.8083(3) 0.0881(18) Uani 1 1 d . . . . .
H9A H 0.2160 0.9448 0.8113 0.106 Uiso 1 1 calc R U . . .
F21 F 0.5255(2) 0.7769(4) 0.6758(3) 0.164(2) Uani 1 1 d . . . . .
C36 C 0.3721(3) 0.5190(4) 0.4317(2) 0.0776(14) Uani 1 1 d . . . . .
C22 C 0.4274(2) 0.6891(3) 0.6648(3) 0.0702(12) Uani 1 1 d . . . . .
C10 C 0.1959(3) 0.8316(5) 0.8573(3) 0.0889(17) Uani 1 1 d . . . . .
H10A H 0.1861 0.8583 0.8950 0.107 Uiso 1 1 calc R U . . .
C33 C 0.4021(3) 0.4442(3) 0.5317(2) 0.0700(12) Uani 1 1 d . . . . .
H33A H 0.4326 0.4120 0.5084 0.084 Uiso 1 1 calc R U . . .
F22 F 0.5163(3) 0.6991(4) 0.5954(3) 0.182(3) Uani 1 1 d . . . . .
C26 C 0.4828(3) 0.7440(5) 0.6335(4) 0.100(2) Uani 1 1 d . . . . .
C47 C 0.0912(3) 0.4888(5) 0.7321(3) 0.0899(18) Uani 1 1 d D . . . .
C27 C 0.3839(4) 0.6170(6) 0.8287(3) 0.098(2) Uani 1 1 d . . . . .
F45A F 0.0339(8) 0.4604(15) 0.7190(7) 0.147(8) Uani 0.62(3) 1 d D U P A -1
F44A F 0.0785(10) 0.5552(11) 0.7732(7) 0.140(5) Uani 0.62(3) 1 d D U P A -1
F46A F 0.1208(8) 0.433(2) 0.7624(12) 0.175(11) Uani 0.62(3) 1 d D U P A -1
F45B F 0.0294(10) 0.493(2) 0.7282(14) 0.150(14) Uani 0.38(3) 1 d D U P A -2
F44B F 0.1218(19) 0.497(3) 0.7811(6) 0.152(18) Uani 0.38(3) 1 d D U P A -2
F46B F 0.1051(12) 0.3953(10) 0.7244(12) 0.126(7) Uani 0.38(3) 1 d D U P A -2
F25A F 0.3306(7) 0.6149(19) 0.8583(7) 0.174(11) Uani 0.540(18) 1 d . U P B -1
F24A F 0.4328(11) 0.6592(11) 0.8514(8) 0.150(10) Uani 0.540(18) 1 d . U P B -1
F26A F 0.4072(7) 0.5287(8) 0.8377(5) 0.123(4) Uani 0.540(18) 1 d . U P B -1
F24B F 0.3340(10) 0.5818(9) 0.8541(6) 0.100(6) Uani 0.460(18) 1 d . U P B -2
F26B F 0.3717(12) 0.7067(9) 0.8529(5) 0.139(7) Uani 0.460(18) 1 d . U P B -2
F25B F 0.4355(8) 0.596(3) 0.8489(7) 0.196(15) Uani 0.460(18) 1 d . U P B -2


_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
Sm1 O21 2.363(3) . ?
Sm1 O45 2.367(3) . ?
Sm1 O35 2.368(3) . ?
Sm1 O31 2.382(3) . ?
Sm1 O41 2.395(3) . ?
Sm1 O25 2.443(3) . ?
Sm1 N14 2.612(3) . ?
Sm1 N1 2.730(4) . ?
S3 N4 1.630(4) . ?
S3 S2 2.087(2) . ?
S2 N1 1.635(3) . ?
O25 C24 1.248(5) . ?
N1 C5 1.331(6) . ?
O35 C34 1.247(5) . ?
O31 C32 1.238(5) . ?
O21 C22 1.243(6) . ?
F35 C37 1.303(7) . ?
O41 C42 1.238(5) . ?
O45 C44 1.242(5) . ?
F33 C36 1.290(6) . ?
C13 C8 1.376(6) . ?
C13 C12 1.384(6) . ?
C13 N14 1.414(5) . ?
F41 C46 1.309(6) . ?
O7 C6 1.325(5) . ?
O7 C8 1.377(5) . ?
N4 C5 1.321(6) . ?
C42 C43 1.390(6) . ?
C42 C46 1.539(6) . ?
F43 C46 1.329(6) . ?
C5 C6 1.460(6) . ?
C34 C33 1.383(7) . ?
C34 C37 1.529(7) . ?
N14 C6 1.291(5) . ?
C8 C9 1.374(7) . ?
F42 C46 1.297(6) . ?
F36 C37 1.329(7) . ?
F31 C36 1.283(7) . ?
F34 C37 1.282(6) . ?
F32 C36 1.299(6) . ?
C32 C33 1.382(7) . ?
C32 C36 1.540(6) . ?
C44 C43 1.381(6) . ?
C44 C47 1.541(6) . ?
C11 C12 1.378(6) . ?
C11 C10 1.399(8) . ?
F23 C26 1.296(8) . ?
C24 C23 1.384(7) . ?
C24 C27 1.555(7) . ?
C23 C22 1.375(8) . ?
C9 C10 1.362(8) . ?
F21 C26 1.348(8) . ?
C22 C26 1.544(8) . ?
F22 C26 1.261(8) . ?
C47 F46A 1.225(11) . ?
C47 F44B 1.228(16) . ?
C47 F45B 1.25(2) . ?
C47 F45A 1.262(13) . ?
C47 F44A 1.364(12) . ?
C47 F46B 1.453(19) . ?
C27 F25B 1.169(14) . ?
C27 F25A 1.248(16) . ?
C27 F24B 1.260(17) . ?
C27 F24A 1.272(14) . ?
C27 F26A 1.430(14) . ?
C27 F26B 1.476(16) . ?

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
O21 Sm1 O45 148.23(10) . . ?
O21 Sm1 O35 78.73(12) . . ?
O45 Sm1 O35 105.15(11) . . ?
O21 Sm1 O31 77.63(11) . . ?
O45 Sm1 O31 133.91(10) . . ?
O35 Sm1 O31 71.49(10) . . ?
O21 Sm1 O41 132.13(10) . . ?
O45 Sm1 O41 71.04(10) . . ?
O35 Sm1 O41 127.08(10) . . ?
O31 Sm1 O41 75.58(10) . . ?
O21 Sm1 O25 71.03(10) . . ?
O45 Sm1 O25 79.45(10) . . ?
O35 Sm1 O25 75.10(10) . . ?
O31 Sm1 O25 137.74(11) . . ?
O41 Sm1 O25 146.61(10) . . ?
O21 Sm1 N14 84.00(12) . . ?
O45 Sm1 N14 74.99(10) . . ?
O35 Sm1 N14 144.65(10) . . ?
O31 Sm1 N14 134.14(10) . . ?
O41 Sm1 N14 87.07(10) . . ?
O25 Sm1 N14 70.16(10) . . ?
O21 Sm1 N1 65.53(11) . . ?
O45 Sm1 N1 121.09(10) . . ?
O35 Sm1 N1 133.38(11) . . ?
O31 Sm1 N1 72.36(11) . . ?
O41 Sm1 N1 68.85(10) . . ?
O25 Sm1 N1 116.70(11) . . ?
N14 Sm1 N1 61.78(10) . . ?
N4 S3 S2 95.07(16) . . ?
N1 S2 S3 94.06(16) . . ?
C24 O25 Sm1 133.1(3) . . ?
C5 N1 S2 113.4(3) . . ?
C5 N1 Sm1 118.7(2) . . ?
S2 N1 Sm1 127.5(2) . . ?
C34 O35 Sm1 136.4(3) . . ?
C32 O31 Sm1 135.2(3) . . ?
C22 O21 Sm1 136.9(3) . . ?
C42 O41 Sm1 135.9(2) . . ?
C44 O45 Sm1 136.3(3) . . ?
C8 C13 C12 120.1(4) . . ?
C8 C13 N14 108.0(4) . . ?
C12 C13 N14 131.8(4) . . ?
C6 O7 C8 104.3(3) . . ?
C5 N4 S3 113.0(4) . . ?
O41 C42 C43 127.3(4) . . ?
O41 C42 C46 114.8(4) . . ?
C43 C42 C46 117.8(4) . . ?
N4 C5 N1 124.5(4) . . ?
N4 C5 C6 120.6(4) . . ?
N1 C5 C6 114.9(4) . . ?
O35 C34 C33 126.4(4) . . ?
O35 C34 C37 113.7(4) . . ?
C33 C34 C37 119.8(5) . . ?
C6 N14 C13 103.2(3) . . ?
C6 N14 Sm1 119.2(3) . . ?
C13 N14 Sm1 136.0(2) . . ?
C9 C8 C13 124.3(4) . . ?
C9 C8 O7 128.1(4) . . ?
C13 C8 O7 107.5(4) . . ?
O31 C32 C33 127.7(4) . . ?
O31 C32 C36 114.2(4) . . ?
C33 C32 C36 118.1(4) . . ?
N14 C6 O7 116.9(3) . . ?
N14 C6 C5 123.9(4) . . ?
O7 C6 C5 119.2(4) . . ?
O45 C44 C43 128.0(4) . . ?
O45 C44 C47 114.6(4) . . ?
C43 C44 C47 117.4(4) . . ?
C12 C11 C10 121.2(5) . . ?
C44 C43 C42 121.0(4) . . ?
C11 C12 C13 116.8(5) . . ?
O25 C24 C23 128.5(4) . . ?
O25 C24 C27 114.4(5) . . ?
C23 C24 C27 117.2(5) . . ?
F34 C37 F35 110.5(6) . . ?
F34 C37 F36 105.8(5) . . ?
F35 C37 F36 105.2(5) . . ?
F34 C37 C34 112.5(5) . . ?
F35 C37 C34 109.8(5) . . ?
F36 C37 C34 112.8(5) . . ?
C22 C23 C24 121.7(5) . . ?
F42 C46 F41 109.8(5) . . ?
F42 C46 F43 107.1(5) . . ?
F41 C46 F43 104.2(4) . . ?
F42 C46 C42 114.1(4) . . ?
F41 C46 C42 110.9(4) . . ?
F43 C46 C42 110.1(4) . . ?
C10 C9 C8 114.9(5) . . ?
F31 C36 F33 106.1(6) . . ?
F31 C36 F32 108.1(5) . . ?
F33 C36 F32 104.6(5) . . ?
F31 C36 C32 110.5(5) . . ?
F33 C36 C32 113.3(4) . . ?
F32 C36 C32 113.7(5) . . ?
O21 C22 C23 127.5(5) . . ?
O21 C22 C26 112.0(5) . . ?
C23 C22 C26 120.5(5) . . ?
C9 C10 C11 122.6(5) . . ?
C32 C33 C34 122.2(4) . . ?
F22 C26 F23 110.8(8) . . ?
F22 C26 F21 107.4(6) . . ?
F23 C26 F21 104.6(6) . . ?
F22 C26 C22 112.3(6) . . ?
F23 C26 C22 110.2(5) . . ?
F21 C26 C22 111.3(6) . . ?
F44B C47 F45B 123(2) . . ?
F46A C47 F45A 109.0(13) . . ?
F46A C47 F44A 104.8(12) . . ?
F45A C47 F44A 103.1(10) . . ?
F44B C47 F46B 95.8(19) . . ?
F45B C47 F46B 103.5(18) . . ?
F46A C47 C44 115.7(7) . . ?
F44B C47 C44 111.4(10) . . ?
F45B C47 C44 115.8(12) . . ?
F45A C47 C44 115.2(8) . . ?
F44A C47 C44 107.8(7) . . ?
F46B C47 C44 101.3(10) . . ?
F25B C27 F24B 115.7(17) . . ?
F25A C27 F24A 118.8(13) . . ?
F25A C27 F26A 100.9(14) . . ?
F24A C27 F26A 99.4(9) . . ?
F25B C27 F26B 105.3(17) . . ?
F24B C27 F26B 96.0(9) . . ?
F25B C27 C24 117.5(9) . . ?
F25A C27 C24 116.5(8) . . ?
F24B C27 C24 114.6(8) . . ?
F24A C27 C24 112.6(10) . . ?
F26A C27 C24 105.0(7) . . ?
F26B C27 C24 103.8(8) . . ?

_refine_diff_density_max         1.573
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1414003'
_audit_update_record             
;
2015-07-20 deposited with the CCDC.
2016-03-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '[Sm(hfac)3(boaDTDA)]n'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_sum            'C23 H7 F18 N3 O7 S2 Sm'
_chemical_formula_weight         993.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   19.85308(16)
_cell_length_b                   14.68673(10)
_cell_length_c                   21.32145(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6216.84(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    50860
_cell_measurement_theta_min      2.4670
_cell_measurement_theta_max      37.7360

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_F_000             3824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.181
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79249
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3693
_diffrn_reflns_number            145067
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.972
_diffrn_reflns_theta_max         37.784
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16678
_reflns_number_gt                12641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+5.2215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16678
_refine_ls_number_parameters     543
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.006
_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_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
Sm1 Sm 0.27885(2) 0.58266(2) 0.62922(2) 0.01673(2) Uani 1 1 d . . . . .
S3 S 0.29610(3) 0.90661(3) 0.50273(2) 0.02746(8) Uani 1 1 d . . . . .
S2 S 0.30202(2) 0.76534(3) 0.49461(2) 0.02683(8) Uani 1 1 d . . . . .
O25 O 0.32551(6) 0.58514(7) 0.73559(5) 0.02166(19) Uani 1 1 d . . . . .
N1 N 0.27956(7) 0.74651(8) 0.56740(5) 0.0207(2) Uani 1 1 d . . . . .
O35 O 0.35986(6) 0.46297(8) 0.63082(5) 0.0241(2) Uani 1 1 d . . . . .
O31 O 0.31897(6) 0.56118(8) 0.52413(5) 0.0218(2) Uani 1 1 d . . . . .
O21 O 0.38407(6) 0.65916(9) 0.62759(5) 0.0270(2) Uani 1 1 d . . . . .
F35 F 0.40243(7) 0.28046(8) 0.63364(7) 0.0471(3) Uani 1 1 d . . . . .
O41 O 0.18049(6) 0.60232(7) 0.56450(5) 0.02108(19) Uani 1 1 d . . . . .
O45 O 0.18273(6) 0.54093(7) 0.68820(5) 0.0216(2) Uani 1 1 d . . . . .
F33 F 0.36845(7) 0.61401(8) 0.41278(5) 0.0391(3) Uani 1 1 d . . . . .
C13 C 0.22112(7) 0.74863(10) 0.75256(6) 0.0184(2) Uani 1 1 d . . . . .
F41 F 0.08503(7) 0.55770(9) 0.46707(5) 0.0408(3) Uani 1 1 d . . . . .
O7 O 0.24318(7) 0.88022(7) 0.70328(5) 0.0244(2) Uani 1 1 d . . . . .
N4 N 0.27366(7) 0.90615(8) 0.57720(6) 0.0230(2) Uani 1 1 d . . . . .
C42 C 0.11876(8) 0.58742(10) 0.57117(6) 0.0202(2) Uani 1 1 d . . . . .
F43 F 0.09394(6) 0.69766(8) 0.49404(5) 0.0370(3) Uani 1 1 d . . . . .
C5 C 0.26872(8) 0.82227(9) 0.59997(6) 0.0195(2) Uani 1 1 d . . . . .
C34 C 0.39911(8) 0.42802(10) 0.59199(7) 0.0218(3) Uani 1 1 d . . . . .
N14 N 0.23901(7) 0.72859(8) 0.69018(5) 0.0188(2) Uani 1 1 d . . . . .
C8 C 0.22492(8) 0.84226(10) 0.76021(6) 0.0221(3) Uani 1 1 d . . . . .
F42 F 0.01013(6) 0.61859(10) 0.52694(6) 0.0448(3) Uani 1 1 d . . . . .
F36 F 0.48862(6) 0.31959(8) 0.57954(6) 0.0400(3) Uani 1 1 d . . . . .
F31 F 0.32387(8) 0.48327(10) 0.39859(5) 0.0461(3) Uani 1 1 d . . . . .
F34 F 0.47355(7) 0.37659(9) 0.67076(6) 0.0473(3) Uani 1 1 d . . . . .
F32 F 0.43140(7) 0.49665(10) 0.40729(5) 0.0455(3) Uani 1 1 d . . . . .
C32 C 0.36456(8) 0.51372(10) 0.49991(6) 0.0211(2) Uani 1 1 d . . . . .
C6 C 0.24993(8) 0.80781(10) 0.66546(6) 0.0192(2) Uani 1 1 d . . . . .
C44 C 0.12153(8) 0.52801(10) 0.67701(7) 0.0226(3) Uani 1 1 d . . . . .
C11 C 0.18870(9) 0.73723(12) 0.85866(7) 0.0271(3) Uani 1 1 d . . . . .
H11A H 0.1745 0.7021 0.8936 0.032 Uiso 1 1 calc R U . . .
C43 C 0.08619(8) 0.54786(12) 0.62223(7) 0.0254(3) Uani 1 1 d . . . . .
H43A H 0.0395 0.5343 0.6197 0.031 Uiso 1 1 calc R U . . .
C12 C 0.20204(8) 0.69367(11) 0.80250(7) 0.0227(3) Uani 1 1 d . . . . .
H12A H 0.1983 0.6295 0.7983 0.027 Uiso 1 1 calc R U . . .
F23 F 0.45827(8) 0.81619(10) 0.60731(8) 0.0600(4) Uani 1 1 d . . . . .
C24 C 0.37364(9) 0.62673(11) 0.76048(7) 0.0249(3) Uani 1 1 d . . . . .
C37 C 0.44216(9) 0.35063(12) 0.61921(8) 0.0280(3) Uani 1 1 d . . . . .
C23 C 0.42281(10) 0.67989(13) 0.73163(9) 0.0334(4) Uani 1 1 d . . . . .
H23A H 0.4556 0.7099 0.7567 0.040 Uiso 1 1 calc R U . . .
C46 C 0.07564(9) 0.61584(12) 0.51450(7) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.21375(10) 0.88730(12) 0.81594(8) 0.0305(4) Uani 1 1 d . . . . .
H9A H 0.2182 0.9514 0.8200 0.037 Uiso 1 1 calc R U . . .
F21 F 0.52720(7) 0.77479(11) 0.67891(8) 0.0615(4) Uani 1 1 d . . . . .
C36 C 0.37286(9) 0.52726(11) 0.42874(7) 0.0259(3) Uani 1 1 d . . . . .
C22 C 0.42469(9) 0.68979(11) 0.66700(8) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.19546(10) 0.83167(13) 0.86552(7) 0.0313(4) Uani 1 1 d . . . . .
H10A H 0.1872 0.8583 0.9054 0.038 Uiso 1 1 calc R U . . .
C33 C 0.40560(9) 0.44895(12) 0.52841(7) 0.0261(3) Uani 1 1 d . . . . .
H33A H 0.4387 0.4184 0.5041 0.031 Uiso 1 1 calc R U . . .
F22 F 0.51534(8) 0.69337(12) 0.59597(9) 0.0692(5) Uani 1 1 d . . . . .
C26 C 0.48267(11) 0.74384(15) 0.63732(11) 0.0404(4) Uani 1 1 d . . . . .
C47 C 0.08171(10) 0.48842(15) 0.73250(8) 0.0368(4) Uani 1 1 d D . . . .
C27 C 0.38055(11) 0.61392(19) 0.83194(9) 0.0436(5) Uani 1 1 d . . . . .
F45A F 0.0253(6) 0.4505(11) 0.7166(5) 0.074(3) Uani 0.52(2) 1 d D U P A -1
F44A F 0.0679(4) 0.5585(5) 0.7729(4) 0.0637(17) Uani 0.52(2) 1 d D U P A -1
F46A F 0.1174(4) 0.4327(7) 0.7669(3) 0.063(2) Uani 0.52(2) 1 d D U P A -1
F45B F 0.0178(4) 0.4745(8) 0.7205(6) 0.0445(17) Uani 0.48(2) 1 d D U P A -2
F44B F 0.0850(7) 0.5364(11) 0.7805(3) 0.087(3) Uani 0.48(2) 1 d D U P A -2
F46B F 0.1068(4) 0.4035(9) 0.7427(9) 0.085(4) Uani 0.48(2) 1 d D U P A -2
F25A F 0.3257(2) 0.6058(3) 0.86043(17) 0.0676(12) Uani 0.794(4) 1 d . U P B -1
F24A F 0.4197(2) 0.6722(2) 0.85936(11) 0.0863(15) Uani 0.794(4) 1 d . U P B -1
F26A F 0.40995(11) 0.53076(16) 0.84385(8) 0.0568(7) Uani 0.794(4) 1 d . U P B
-1
F24B F 0.3160(5) 0.5969(4) 0.8618(4) 0.0146(11) Uani 0.206(4) 1 d . U P B -2
F26B F 0.3651(6) 0.7186(5) 0.8523(3) 0.060(3) Uani 0.206(4) 1 d . U P B -2
F25B F 0.4325(5) 0.6163(11) 0.8520(4) 0.079(4) Uani 0.206(4) 1 d . U P B -2


_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
Sm1 O45 2.3661(11) . ?
Sm1 O21 2.3722(12) . ?
Sm1 O35 2.3828(12) . ?
Sm1 O31 2.3989(10) . ?
Sm1 O41 2.4084(11) . ?
Sm1 O25 2.4501(10) . ?
Sm1 N14 2.6285(12) . ?
Sm1 N1 2.7438(12) . ?
S3 N4 1.6491(13) . ?
S3 S2 2.0854(6) . ?
S2 N1 1.6383(12) . ?
O25 C24 1.2521(19) . ?
N1 C5 1.3291(18) . ?
O35 C34 1.2474(19) . ?
O31 C32 1.2537(18) . ?
O21 C22 1.248(2) . ?
F35 C37 1.334(2) . ?
O41 C42 1.2531(19) . ?
O45 C44 1.253(2) . ?
F33 C36 1.322(2) . ?
C13 C8 1.387(2) . ?
C13 C12 1.3889(19) . ?
C13 N14 1.4076(17) . ?
F41 C46 1.337(2) . ?
O7 C6 1.3415(17) . ?
O7 C8 1.3840(17) . ?
N4 C5 1.3277(18) . ?
C42 C43 1.393(2) . ?
C42 C46 1.539(2) . ?
F43 C46 1.329(2) . ?
C5 C6 1.4607(19) . ?
C34 C33 1.396(2) . ?
C34 C37 1.536(2) . ?
N14 C6 1.2956(18) . ?
C8 C9 1.378(2) . ?
F42 C46 1.328(2) . ?
F36 C37 1.332(2) . ?
F31 C36 1.333(2) . ?
F34 C37 1.320(2) . ?
F32 C36 1.327(2) . ?
C32 C33 1.392(2) . ?
C32 C36 1.539(2) . ?
C44 C43 1.393(2) . ?
C44 C47 1.537(2) . ?
C11 C12 1.383(2) . ?
C11 C10 1.401(3) . ?
F23 C26 1.332(3) . ?
C24 C23 1.393(3) . ?
C24 C27 1.541(2) . ?
C23 C22 1.386(3) . ?
C9 C10 1.385(2) . ?
F21 C26 1.332(3) . ?
C22 C26 1.535(3) . ?
F22 C26 1.322(3) . ?
C47 F44B 1.244(8) . ?
C47 F45A 1.295(11) . ?
C47 F46A 1.307(6) . ?
C47 F45B 1.310(10) . ?
C47 F46B 1.361(10) . ?
C47 F44A 1.370(6) . ?
C27 F25B 1.116(9) . ?
C27 F25A 1.252(4) . ?
C27 F24A 1.296(3) . ?
C27 F26A 1.377(3) . ?
C27 F24B 1.454(9) . ?
C27 F26B 1.627(8) . ?

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 Sm1 O21 147.21(4) . . ?
O45 Sm1 O35 110.22(4) . . ?
O21 Sm1 O35 75.83(4) . . ?
O45 Sm1 O31 136.90(4) . . ?
O21 Sm1 O31 75.89(4) . . ?
O35 Sm1 O31 72.08(4) . . ?
O45 Sm1 O41 71.44(4) . . ?
O21 Sm1 O41 130.45(4) . . ?
O35 Sm1 O41 130.09(4) . . ?
O31 Sm1 O41 75.51(4) . . ?
O45 Sm1 O25 79.44(4) . . ?
O21 Sm1 O25 70.94(4) . . ?
O35 Sm1 O25 75.08(4) . . ?
O31 Sm1 O25 137.82(4) . . ?
O41 Sm1 O25 146.63(4) . . ?
O45 Sm1 N14 72.88(4) . . ?
O21 Sm1 N14 83.45(4) . . ?
O35 Sm1 N14 142.90(4) . . ?
O31 Sm1 N14 131.99(4) . . ?
O41 Sm1 N14 86.65(4) . . ?
O25 Sm1 N14 69.14(4) . . ?
O45 Sm1 N1 119.12(4) . . ?
O21 Sm1 N1 64.72(4) . . ?
O35 Sm1 N1 130.57(4) . . ?
O31 Sm1 N1 70.42(4) . . ?
O41 Sm1 N1 67.90(4) . . ?
O25 Sm1 N1 115.44(4) . . ?
N14 Sm1 N1 61.57(4) . . ?
N4 S3 S2 95.22(5) . . ?
N1 S2 S3 94.24(5) . . ?
C24 O25 Sm1 133.49(10) . . ?
C5 N1 S2 113.44(10) . . ?
C5 N1 Sm1 118.84(9) . . ?
S2 N1 Sm1 127.19(6) . . ?
C34 O35 Sm1 135.69(10) . . ?
C32 O31 Sm1 134.22(10) . . ?
C22 O21 Sm1 136.86(11) . . ?
C42 O41 Sm1 134.99(9) . . ?
C44 O45 Sm1 136.08(9) . . ?
C8 C13 C12 120.06(13) . . ?
C8 C13 N14 107.74(12) . . ?
C12 C13 N14 132.20(13) . . ?
C6 O7 C8 103.53(11) . . ?
C5 N4 S3 112.08(10) . . ?
O41 C42 C43 127.98(14) . . ?
O41 C42 C46 114.06(13) . . ?
C43 C42 C46 117.95(14) . . ?
N4 C5 N1 125.01(12) . . ?
N4 C5 C6 120.22(12) . . ?
N1 C5 C6 114.78(12) . . ?
O35 C34 C33 127.70(15) . . ?
O35 C34 C37 113.65(14) . . ?
C33 C34 C37 118.59(14) . . ?
C6 N14 C13 103.82(12) . . ?
C6 N14 Sm1 118.73(9) . . ?
C13 N14 Sm1 135.53(9) . . ?
C9 C8 O7 127.22(14) . . ?
C9 C8 C13 124.66(14) . . ?
O7 C8 C13 108.10(12) . . ?
O31 C32 C33 128.52(13) . . ?
O31 C32 C36 114.29(14) . . ?
C33 C32 C36 117.13(13) . . ?
N14 C6 O7 116.78(12) . . ?
N14 C6 C5 124.21(13) . . ?
O7 C6 C5 119.01(12) . . ?
O45 C44 C43 128.05(14) . . ?
O45 C44 C47 114.18(14) . . ?
C43 C44 C47 117.74(15) . . ?
C12 C11 C10 122.00(15) . . ?
C42 C43 C44 120.58(15) . . ?
C11 C12 C13 116.56(14) . . ?
O25 C24 C23 128.38(15) . . ?
O25 C24 C27 115.30(16) . . ?
C23 C24 C27 116.27(16) . . ?
F34 C37 F36 107.49(15) . . ?
F34 C37 F35 108.09(16) . . ?
F36 C37 F35 106.95(14) . . ?
F34 C37 C34 111.33(14) . . ?
F36 C37 C34 113.49(14) . . ?
F35 C37 C34 109.27(14) . . ?
C22 C23 C24 121.11(16) . . ?
F42 C46 F43 107.81(15) . . ?
F42 C46 F41 107.89(15) . . ?
F43 C46 F41 106.93(14) . . ?
F42 C46 C42 113.34(13) . . ?
F43 C46 C42 110.55(14) . . ?
F41 C46 C42 110.08(14) . . ?
C8 C9 C10 114.66(16) . . ?
F33 C36 F32 107.21(14) . . ?
F33 C36 F31 107.15(15) . . ?
F32 C36 F31 107.97(14) . . ?
F33 C36 C32 111.80(13) . . ?
F32 C36 C32 112.92(14) . . ?
F31 C36 C32 109.55(14) . . ?
O21 C22 C23 127.87(16) . . ?
O21 C22 C26 113.16(16) . . ?
C23 C22 C26 118.97(17) . . ?
C9 C10 C11 121.98(15) . . ?
C32 C33 C34 121.36(14) . . ?
F22 C26 F23 107.8(2) . . ?
F22 C26 F21 108.0(2) . . ?
F23 C26 F21 106.80(18) . . ?
F22 C26 C22 110.67(17) . . ?
F23 C26 C22 109.75(17) . . ?
F21 C26 C22 113.56(18) . . ?
F45A C47 F46A 110.2(6) . . ?
F44B C47 F45B 107.5(8) . . ?
F44B C47 F46B 111.6(5) . . ?
F45B C47 F46B 104.0(6) . . ?
F45A C47 F44A 108.3(7) . . ?
F46A C47 F44A 103.1(4) . . ?
F44B C47 C44 113.0(4) . . ?
F45A C47 C44 113.9(5) . . ?
F46A C47 C44 112.9(3) . . ?
F45B C47 C44 114.0(5) . . ?
F46B C47 C44 106.3(5) . . ?
F44A C47 C44 107.7(3) . . ?
F25A C27 F24A 111.5(3) . . ?
F25A C27 F26A 101.2(3) . . ?
F24A C27 F26A 104.4(3) . . ?
F25B C27 F24B 130.7(7) . . ?
F25B C27 C24 117.1(6) . . ?
F25A C27 C24 114.4(2) . . ?
F24A C27 C24 114.7(2) . . ?
F26A C27 C24 109.16(19) . . ?
F24B C27 C24 112.1(4) . . ?
F25B C27 F26B 92.4(8) . . ?
F24B C27 F26B 83.1(4) . . ?
C24 C27 F26B 97.5(3) . . ?

_refine_diff_density_max         2.279
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.104

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method Sublimation
_chemical_properties_physical    
'Air-sensitive, Moisture-sensitive, Oxygen-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
