# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_130619_hfy_et

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 F24 N6 O28 S8 Sc4'
_chemical_formula_sum            'C26 H30 F24 N6 O28 S8 Sc4'
_chemical_formula_weight         1766.88

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'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   15.0545(11)
_cell_length_b                   12.7946(7)
_cell_length_c                   17.3150(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.464(7)
_cell_angle_gamma                90.00
_cell_volume                     3214.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      3.1780
_cell_measurement_theta_max      29.2651

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_exptl_absorpt_coefficient_mu    0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7474
_exptl_absorpt_correction_T_max  0.8542
_exptl_absorpt_process_details   
;
CrysAlis PRO (Agilent Technologies, 2011) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3592
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13620
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         25.35
_reflns_number_total             5867
_reflns_number_gt                4238
_reflns_threshold_expression     >2sigma(I)

_computing_cell_refinement       'CrysAlis PRO (Agilent Technologies, 2011)'
_computing_data_collection       'CrysAlis PRO'
_computing_data_reduction        'CrysAlis PRO'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  OLEX2
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0655P)²+6.8172P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5867
_refine_ls_number_parameters     455
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.54591(5) 0.89624(6) 0.02179(4) 0.0274(2) Uani 1 1 d . . .
Sc2 Sc 0.44230(5) 1.00339(6) 0.17511(4) 0.0282(2) Uani 1 1 d . . .
S1 S 0.53734(8) 0.76580(8) 0.19013(6) 0.0341(3) Uani 1 1 d . . .
S2 S 0.66018(9) 1.09275(11) 0.27043(7) 0.0509(4) Uani 1 1 d . . .
S3 S 0.35475(15) 1.23370(13) 0.10389(11) 0.0433(5) Uani 0.700(2) 1 d P A 1
S3A S 0.4128(4) 1.2617(3) 0.1215(3) 0.0433(5) Uani 0.300(2) 1 d P A 2
S4 S 0.23376(9) 0.88837(11) 0.10120(8) 0.0501(3) Uani 1 1 d . A .
F1 F 0.4010(2) 0.6552(2) 0.10381(19) 0.0649(9) Uani 1 1 d . . .
F2 F 0.5279(3) 0.5719(2) 0.1496(2) 0.0810(11) Uani 1 1 d . . .
F3 F 0.4440(3) 0.6127(3) 0.2271(2) 0.0779(11) Uani 1 1 d . . .
F4 F 0.6543(5) 1.0725(6) 0.4148(3) 0.167(3) Uani 1 1 d . . .
F5 F 0.7173(3) 1.2158(4) 0.3914(3) 0.1254(18) Uani 1 1 d . . .
F6 F 0.5733(4) 1.1969(6) 0.3534(5) 0.201(4) Uani 1 1 d . . .
F7 F 0.3953(6) 1.3846(4) 0.2045(4) 0.117(2) Uani 0.700(2) 1 d P A 1
F7A F 0.2790(14) 1.3284(10) 0.1782(8) 0.117(2) Uani 0.300(2) 1 d P A 2
F8 F 0.5003(4) 1.3502(4) 0.1427(4) 0.0766(16) Uani 0.700(2) 1 d P A 1
F8A F 0.2358(10) 1.2146(11) 0.0750(10) 0.0766(16) Uani 0.300(2) 1 d P A 2
F9 F 0.3692(5) 1.4299(4) 0.0812(4) 0.104(2) Uani 0.700(2) 1 d P A 1
F9A F 0.2706(13) 1.3796(9) 0.0609(9) 0.104(2) Uani 0.300(2) 1 d P A 2
F10 F 0.1343(3) 1.0191(4) 0.1565(3) 0.1205(18) Uani 1 1 d . A .
F11 F 0.1196(3) 1.0305(5) 0.0328(3) 0.1278(19) Uani 1 1 d . A .
F12 F 0.0592(3) 0.8992(4) 0.0816(3) 0.129(2) Uani 1 1 d . A .
O1 O 0.52157(18) 0.9975(2) -0.07021(15) 0.0262(6) Uani 1 1 d . . .
O2 O 0.5705(2) 0.7857(2) 0.12008(17) 0.0362(7) Uani 1 1 d . . .
O3 O 0.4664(2) 0.8411(2) 0.19574(18) 0.0373(7) Uani 1 1 d . . .
O4 O 0.6054(2) 0.7456(3) 0.26212(18) 0.0475(8) Uani 1 1 d . . .
O5 O 0.5760(2) 1.0305(3) 0.24416(18) 0.0482(9) Uani 1 1 d . . .
O6 O 0.7409(3) 1.0315(4) 0.2918(3) 0.1009(17) Uani 1 1 d . . .
O7 O 0.6619(4) 1.1779(5) 0.2202(3) 0.119(2) Uani 1 1 d . . .
O8 O 0.4098(3) 1.1642(2) 0.16788(18) 0.0479(9) Uani 1 1 d . . .
O9 O 0.3847(3) 1.2188(3) 0.0311(2) 0.0555(10) Uani 1 1 d . . .
O10 O 0.2599(4) 1.2524(5) 0.1005(4) 0.0573(15) Uani 0.700(2) 1 d P A 1
O10A O 0.4573(13) 1.3512(15) 0.1546(13) 0.0573(15) Uani 0.300(2) 1 d P A 2
O11 O 0.3046(2) 0.9702(2) 0.11846(18) 0.0390(7) Uani 1 1 d . . .
O12 O 0.2400(4) 0.8212(4) 0.1682(3) 0.1049(19) Uani 1 1 d . . .
O13 O 0.2204(3) 0.8425(4) 0.0253(3) 0.0955(17) Uani 1 1 d . . .
O14 O 0.3892(3) 0.9984(3) 0.4181(2) 0.0658(11) Uani 1 1 d . A .
N1 N 0.4191(3) 0.8035(3) -0.0305(2) 0.0411(9) Uani 1 1 d . . .
N2 N 0.6881(3) 0.9529(3) 0.0818(2) 0.0415(9) Uani 1 1 d . . .
N3 N 0.4009(3) 1.0143(3) 0.2923(2) 0.0386(9) Uani 1 1 d . . .
C1 C 0.3587(4) 0.7507(4) -0.0582(3) 0.0438(12) Uani 1 1 d . . .
C2 C 0.2823(4) 0.6816(5) -0.0936(3) 0.0640(16) Uani 1 1 d . . .
H2A H 0.2485 0.7087 -0.1462 0.096 Uiso 1 1 calc R . .
H2B H 0.2408 0.6777 -0.0587 0.096 Uiso 1 1 calc R . .
H2C H 0.3060 0.6116 -0.1000 0.096 Uiso 1 1 calc R . .
C3 C 0.7610(4) 0.9731(4) 0.1141(3) 0.0506(13) Uani 1 1 d . . .
C4 C 0.8557(4) 0.9965(7) 0.1575(4) 0.092(3) Uani 1 1 d . . .
H4A H 0.8976 0.9509 0.1383 0.139 Uiso 1 1 calc R . .
H4B H 0.8639 0.9846 0.2149 0.139 Uiso 1 1 calc R . .
H4C H 0.8694 1.0697 0.1486 0.139 Uiso 1 1 calc R . .
C5 C 0.4725(4) 0.6440(4) 0.1659(3) 0.0478(12) Uani 1 1 d . . .
C6 C 0.6492(7) 1.1503(8) 0.3615(5) 0.098(3) Uani 1 1 d . . .
C7 C 0.4071(9) 1.3567(7) 0.1367(6) 0.066(3) Uani 0.700(2) 1 d P A 1
C7A C 0.2925(19) 1.3067(16) 0.1117(14) 0.066(3) Uani 0.300(2) 1 d P A 2
C8 C 0.1319(4) 0.9637(7) 0.0948(5) 0.081(2) Uani 1 1 d . . .
C9 C 0.3310(5) 1.0910(5) 0.3008(3) 0.0712(19) Uani 1 1 d . A .
H9A H 0.2715 1.0777 0.2607 0.085 Uiso 1 1 calc R . .
H9B H 0.3513 1.1630 0.2934 0.085 Uiso 1 1 calc R . .
C10 C 0.3217(5) 1.0762(5) 0.3838(4) 0.0698(18) Uani 1 1 d . . .
H10A H 0.3345 1.1423 0.4146 0.084 Uiso 1 1 calc R A .
H10B H 0.2590 1.0519 0.3828 0.084 Uiso 1 1 calc R . .
C11 C 0.4299(4) 0.9702(4) 0.3608(3) 0.0506(13) Uani 1 1 d . A .
C12 C 0.5071(4) 0.8925(5) 0.3882(3) 0.0641(16) Uani 1 1 d . . .
H12A H 0.5390 0.8832 0.3455 0.077 Uiso 1 1 calc R A .
H12B H 0.5524 0.9199 0.4363 0.077 Uiso 1 1 calc R . .
C13 C 0.4718(6) 0.7894(6) 0.4073(5) 0.107(3) Uani 1 1 d . A .
H13A H 0.4201 0.7674 0.3626 0.160 Uiso 1 1 calc R . .
H13B H 0.4509 0.7957 0.4560 0.160 Uiso 1 1 calc R . .
H13C H 0.5212 0.7373 0.4156 0.160 Uiso 1 1 calc R . .


_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
Sc1 O1 2.010(3) 3_675 ?
Sc1 O1 2.009(3) . ?
Sc1 O9 2.146(3) 3_675 ?
Sc1 O2 2.167(3) . ?
Sc1 N1 2.225(4) . ?
Sc1 N2 2.236(4) . ?
Sc1 Sc1 2.9955(15) 3_675 ?
Sc1 Sc2 3.6836(11) . ?
Sc1 Sc2 3.6915(11) 3_675 ?
Sc2 O1 2.030(3) 3_675 ?
Sc2 O5 2.078(3) . ?
Sc2 O11 2.087(3) . ?
Sc2 O8 2.111(3) . ?
Sc2 O3 2.122(3) . ?
Sc2 N3 2.281(4) . ?
Sc2 Sc1 3.6915(11) 3_675 ?
S1 O4 1.411(3) . ?
S1 O2 1.452(3) . ?
S1 O3 1.460(3) . ?
S1 C5 1.828(5) . ?
S2 O7 1.399(5) . ?
S2 O6 1.410(5) . ?
S2 O5 1.463(3) . ?
S2 C6 1.788(8) . ?
S3 O10 1.434(6) . ?
S3 O9 1.460(4) . ?
S3 O8 1.489(4) . ?
S3 C7 1.784(10) . ?
S3A O10A 1.37(2) . ?
S3A O8 1.492(5) . ?
S3A O9 1.604(6) . ?
S3A C7A 1.86(3) . ?
S4 O13 1.404(4) . ?
S4 O12 1.426(5) . ?
S4 O11 1.467(3) . ?
S4 C8 1.790(7) . ?
F1 C5 1.311(6) . ?
F2 C5 1.324(6) . ?
F3 C5 1.307(6) . ?
F4 C6 1.345(10) . ?
F5 C6 1.319(8) . ?
F6 C6 1.262(11) . ?
F7 C7 1.284(11) . ?
F7A C7A 1.25(2) . ?
F8 C7 1.382(12) . ?
F8A C7A 1.49(3) . ?
F9 C7 1.353(11) . ?
F9A C7A 1.26(2) . ?
F10 C8 1.273(8) . ?
F11 C8 1.346(9) . ?
F12 C8 1.342(8) . ?
O1 Sc1 2.010(3) 3_675 ?
O1 Sc2 2.030(3) 3_675 ?
O9 Sc1 2.146(3) 3_675 ?
O14 C11 1.346(6) . ?
O14 C10 1.434(7) . ?
N1 C1 1.132(6) . ?
N2 C3 1.121(6) . ?
N3 C11 1.281(6) . ?
N3 C9 1.474(6) . ?
C1 C2 1.450(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.455(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C9 C10 1.493(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.506(8) . ?
C12 C13 1.492(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sc1 O1 83.62(11) 3_675 . ?
O1 Sc1 O9 178.81(14) 3_675 3_675 ?
O1 Sc1 O9 96.33(12) . 3_675 ?
O1 Sc1 O2 96.51(11) 3_675 . ?
O1 Sc1 O2 179.19(12) . . ?
O9 Sc1 O2 83.52(12) 3_675 . ?
O1 Sc1 N1 93.21(13) 3_675 . ?
O1 Sc1 N1 93.78(12) . . ?
O9 Sc1 N1 85.60(16) 3_675 . ?
O2 Sc1 N1 85.42(13) . . ?
O1 Sc1 N2 96.59(13) 3_675 . ?
O1 Sc1 N2 96.26(13) . . ?
O9 Sc1 N2 84.60(15) 3_675 . ?
O2 Sc1 N2 84.52(13) . . ?
N1 Sc1 N2 166.68(14) . . ?
O1 Sc1 Sc1 41.81(7) 3_675 3_675 ?
O1 Sc1 Sc1 41.81(8) . 3_675 ?
O9 Sc1 Sc1 138.13(10) 3_675 3_675 ?
O2 Sc1 Sc1 138.32(9) . 3_675 ?
N1 Sc1 Sc1 94.69(10) . 3_675 ?
N2 Sc1 Sc1 98.64(11) . 3_675 ?
O1 Sc1 Sc2 24.38(7) 3_675 . ?
O1 Sc1 Sc2 107.98(8) . . ?
O9 Sc1 Sc2 155.60(9) 3_675 . ?
O2 Sc1 Sc2 72.15(8) . . ?
N1 Sc1 Sc2 90.53(11) . . ?
N2 Sc1 Sc2 94.68(11) . . ?
Sc1 Sc1 Sc2 66.17(3) 3_675 . ?
O1 Sc1 Sc2 107.70(8) 3_675 3_675 ?
O1 Sc1 Sc2 24.10(8) . 3_675 ?
O9 Sc1 Sc2 72.27(9) 3_675 3_675 ?
O2 Sc1 Sc2 155.78(9) . 3_675 ?
N1 Sc1 Sc2 93.28(10) . 3_675 ?
N2 Sc1 Sc2 92.31(11) . 3_675 ?
Sc1 Sc1 Sc2 65.90(3) 3_675 3_675 ?
Sc2 Sc1 Sc2 132.07(2) . 3_675 ?
O1 Sc2 O5 93.79(12) 3_675 . ?
O1 Sc2 O11 92.74(12) 3_675 . ?
O5 Sc2 O11 173.12(13) . . ?
O1 Sc2 O8 93.75(12) 3_675 . ?
O5 Sc2 O8 92.61(15) . . ?
O11 Sc2 O8 89.13(14) . . ?
O1 Sc2 O3 94.05(11) 3_675 . ?
O5 Sc2 O3 88.30(13) . . ?
O11 Sc2 O3 89.07(12) . . ?
O8 Sc2 O3 172.06(13) . . ?
O1 Sc2 N3 176.79(13) 3_675 . ?
O5 Sc2 N3 86.03(13) . . ?
O11 Sc2 N3 87.57(13) . . ?
O8 Sc2 N3 83.05(13) . . ?
O3 Sc2 N3 89.15(13) . . ?
O1 Sc2 Sc1 24.11(7) 3_675 . ?
O5 Sc2 Sc1 86.86(10) . . ?
O11 Sc2 Sc1 98.27(9) . . ?
O8 Sc2 Sc1 117.14(9) . . ?
O3 Sc2 Sc1 70.78(8) . . ?
N3 Sc2 Sc1 158.89(10) . . ?
O1 Sc2 Sc1 23.84(7) 3_675 3_675 ?
O5 Sc2 Sc1 101.28(10) . 3_675 ?
O11 Sc2 Sc1 85.58(9) . 3_675 ?
O8 Sc2 Sc1 70.95(9) . 3_675 ?
O3 Sc2 Sc1 116.60(9) . 3_675 ?
N3 Sc2 Sc1 153.18(10) . 3_675 ?
Sc1 Sc2 Sc1 47.93(2) . 3_675 ?
O4 S1 O2 116.1(2) . . ?
O4 S1 O3 115.7(2) . . ?
O2 S1 O3 111.12(17) . . ?
O4 S1 C5 105.3(2) . . ?
O2 S1 C5 103.9(2) . . ?
O3 S1 C5 102.8(2) . . ?
O7 S2 O6 116.0(4) . . ?
O7 S2 O5 112.9(2) . . ?
O6 S2 O5 113.1(3) . . ?
O7 S2 C6 104.4(4) . . ?
O6 S2 C6 105.9(4) . . ?
O5 S2 C6 102.9(3) . . ?
O10 S3 O9 121.3(3) . . ?
O10 S3 O8 118.8(3) . . ?
O9 S3 O8 109.0(2) . . ?
O10 S3 C7 102.5(5) . . ?
O9 S3 C7 100.2(4) . . ?
O8 S3 C7 100.4(4) . . ?
O10A S3A O8 123.7(10) . . ?
O10A S3A O9 131.7(10) . . ?
O8 S3A O9 101.6(3) . . ?
O10A S3A C7A 97.8(11) . . ?
O8 S3A C7A 97.9(8) . . ?
O9 S3A C7A 91.1(8) . . ?
O13 S4 O12 118.1(4) . . ?
O13 S4 O11 113.8(3) . . ?
O12 S4 O11 112.2(2) . . ?
O13 S4 C8 105.1(3) . . ?
O12 S4 C8 104.1(4) . . ?
O11 S4 C8 101.1(3) . . ?
Sc1 O1 Sc1 96.38(11) 3_675 . ?
Sc1 O1 Sc2 131.51(14) 3_675 3_675 ?
Sc1 O1 Sc2 132.06(14) . 3_675 ?
S1 O2 Sc1 138.21(19) . . ?
S1 O3 Sc2 136.83(19) . . ?
S2 O5 Sc2 153.6(2) . . ?
S3 O8 S3A 35.9(2) . . ?
S3 O8 Sc2 134.5(2) . . ?
S3A O8 Sc2 143.8(3) . . ?
S3 O9 S3A 34.49(19) . . ?
S3 O9 Sc1 139.1(2) . 3_675 ?
S3A O9 Sc1 128.2(3) . 3_675 ?
S4 O11 Sc2 144.9(2) . . ?
C11 O14 C10 107.1(4) . . ?
C1 N1 Sc1 174.9(4) . . ?
C3 N2 Sc1 174.3(4) . . ?
C11 N3 C9 106.1(4) . . ?
C11 N3 Sc2 133.6(3) . . ?
C9 N3 Sc2 120.1(3) . . ?
N1 C1 C2 179.1(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 178.2(7) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
F3 C5 F1 108.8(5) . . ?
F3 C5 F2 108.7(4) . . ?
F1 C5 F2 109.1(5) . . ?
F3 C5 S1 110.2(4) . . ?
F1 C5 S1 111.5(3) . . ?
F2 C5 S1 108.3(4) . . ?
F6 C6 F5 109.2(8) . . ?
F6 C6 F4 108.1(9) . . ?
F5 C6 F4 107.7(7) . . ?
F6 C6 S2 113.0(6) . . ?
F5 C6 S2 111.3(6) . . ?
F4 C6 S2 107.4(7) . . ?
F7 C7 F9 108.8(7) . . ?
F7 C7 F8 109.4(10) . . ?
F9 C7 F8 108.9(8) . . ?
F7 C7 S3 112.3(8) . . ?
F9 C7 S3 108.5(7) . . ?
F8 C7 S3 108.9(5) . . ?
F7A C7A F9A 113.5(17) . . ?
F7A C7A F8A 111(2) . . ?
F9A C7A F8A 106(2) . . ?
F7A C7A S3A 112.1(19) . . ?
F9A C7A S3A 110.9(19) . . ?
F8A C7A S3A 103.1(13) . . ?
F10 C8 F12 109.0(6) . . ?
F10 C8 F11 106.5(7) . . ?
F12 C8 F11 108.7(6) . . ?
F10 C8 S4 114.5(5) . . ?
F12 C8 S4 109.0(6) . . ?
F11 C8 S4 108.9(5) . . ?
N3 C9 C10 105.3(5) . . ?
N3 C9 H9A 110.7 . . ?
C10 C9 H9A 110.7 . . ?
N3 C9 H9B 110.7 . . ?
C10 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
O14 C10 C9 104.4(4) . . ?
O14 C10 H10A 110.9 . . ?
C9 C10 H10A 110.9 . . ?
O14 C10 H10B 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
N3 C11 O14 117.0(5) . . ?
N3 C11 C12 128.8(5) . . ?
O14 C11 C12 114.2(4) . . ?
C13 C12 C11 111.2(5) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.086
_database_code_depnum_ccdc_archive 'CCDC 1026078'
