# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1413023'
_audit_update_record             
;
2016-12-06 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_audit_creation_date             2016-12-6
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H38 F12 Gd2 O14 S4'
_chemical_formula_sum            'C48 H38 F12 Gd2 O14 S4'
_chemical_formula_weight         1509.52
_chemical_melting_point          ?
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.9212(6)
_cell_length_b                   11.0906(6)
_cell_length_c                   13.0365(5)
_cell_angle_alpha                71.247(4)
_cell_angle_beta                 76.901(4)
_cell_angle_gamma                67.048(5)
_cell_volume                     1367.49(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5143
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0966
_cell_measurement_theta_min      2.9623
_exptl_absorpt_coefficient_mu    2.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             738
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11433
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.13
_diffrn_reflns_theta_min         2.97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2277  178.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
  2 omega    9.00   59.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.2277  -99.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
  3 omega  -85.00  -10.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3215  -38.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega  -24.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3215  -99.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  5 omega  -12.00   17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3215  -99.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega  -15.00   16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3215  -99.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  7 omega  -73.00   27.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.3215    0.0000   60.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0029072000
_diffrn_orient_matrix_UB_12      0.0589227000
_diffrn_orient_matrix_UB_13      0.0083169000
_diffrn_orient_matrix_UB_21      -0.0708180000
_diffrn_orient_matrix_UB_22      0.0290209000
_diffrn_orient_matrix_UB_23      0.0035601000
_diffrn_orient_matrix_UB_31      -0.0043598000
_diffrn_orient_matrix_UB_32      -0.0293130000
_diffrn_orient_matrix_UB_33      0.0571389000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5730
_reflns_number_total             6742
_reflns_odcompleteness_completeness 97.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.773
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6742
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0783P)²+0.8253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1386
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H11 of C11, H19 of C19, {H14A,H14B} of C14, H5 of C5, H16 of C16, H3 of C3,
  {H22A,H22B} of C22, H4 of C4, H15 of C15, H24 of C24, H23 of C23
 At 1.5 times of:
  {H8A,H8B,H8C} of C8, {H1A,H1B,H1C} of C1
2.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C15(H15), C5(H5), C16(H16), C3(H3), C23(H23), C24(H24), C19(H19),
 C11(H11)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Gd1 Gd 0.41809(2) 0.93603(2) 0.145444(18) 0.03378(10) Uani 1 1 d . . .
S1 S 0.3545(3) 0.7213(2) -0.11381(15) 0.0733(6) Uani 1 1 d . . .
S2 S 0.5871(4) 1.1603(4) 0.4475(3) 0.1083(10) Uani 1 1 d . . .
C22 C 0.7511(5) 0.9610(5) 0.3458(3) 0.0285(9) Uani 1 1 d . . .
H22A H 0.7542 0.8677 0.3733 0.034 Uiso 1 1 calc R . .
H22B H 0.7892 0.9777 0.2700 0.034 Uiso 1 1 calc R . .
F4 F 0.0359(5) 1.2210(7) 0.3484(5) 0.109(2) Uani 1 1 d . . .
F5 F 0.1167(7) 1.3531(10) 0.3640(10) 0.192(5) Uani 1 1 d . . .
F6 F 0.0768(8) 1.3614(7) 0.2099(7) 0.151(3) Uani 1 1 d . . .
F1 F 0.2616(9) 0.4928(6) 0.4216(4) 0.129(3) Uani 1 1 d . . .
F3 F 0.3395(8) 0.6014(6) 0.4812(4) 0.113(2) Uani 1 1 d . . .
F2 F 0.1480(7) 0.6904(8) 0.4403(5) 0.131(3) Uani 1 1 d . . .
C4 C 0.0149(7) 1.2820(8) -0.1369(7) 0.070(2) Uani 1 1 d . . .
H4 H -0.0687 1.3284 -0.1619 0.085 Uiso 1 1 calc R . .
C14 C 0.3053(7) 0.5129(7) 0.0318(6) 0.0524(15) Uani 1 1 d . . .
H14A H 0.2224 0.5195 0.0801 0.063 Uiso 1 1 calc R . .
H14B H 0.3741 0.4289 0.0622 0.063 Uiso 1 1 calc R . .
C15 C 0.2875(10) 0.5176(11) -0.0771(8) 0.087(3) Uani 1 1 d . . .
H15 H 0.2636 0.4526 -0.0904 0.104 Uiso 1 1 calc R . .
O5 O 0.4116(4) 0.7716(4) 0.0702(3) 0.0432(9) Uani 1 1 d . . .
O4 O 0.3331(5) 0.7887(4) 0.2859(3) 0.0466(10) Uani 1 1 d . . .
O1 O 0.6326(4) 0.7384(4) 0.2151(3) 0.0429(9) Uani 1 1 d . . .
O2 O 0.1750(4) 1.0140(4) 0.0926(3) 0.0467(9) Uani 1 1 d . . .
C5 C 0.1245(7) 1.3124(8) -0.1995(6) 0.0636(19) Uani 1 1 d . . .
H5 H 0.1152 1.3785 -0.2655 0.076 Uiso 1 1 calc R . .
O6 O 0.5262(5) 0.9935(5) 0.2514(3) 0.0487(10) Uani 1 1 d . . .
O3 O 0.3841(3) 1.0753(4) -0.0284(3) 0.0352(8) Uani 1 1 d . . .
C13 C 0.3447(6) 0.6280(6) 0.0182(5) 0.0428(12) Uani 1 1 d . . .
O7 O 0.2622(5) 1.1124(5) 0.2173(4) 0.0583(12) Uani 1 1 d . . .
C21 C 0.6073(8) 1.0640(7) 0.3635(5) 0.0545(17) Uani 1 1 d . . .
C16 C 0.3082(11) 0.6229(12) -0.1571(7) 0.088(3) Uani 1 1 d . . .
H16 H 0.2974 0.6385 -0.2295 0.106 Uiso 1 1 calc R . .
C3 C 0.0256(7) 1.1855(8) -0.0391(6) 0.0627(18) Uani 1 1 d . . .
H3 H -0.0496 1.1672 0.0021 0.075 Uiso 1 1 calc R . .
C23 C 0.8166(10) 0.9987(10) 0.4154(7) 0.080(2) Uani 1 1 d . . .
H23 H 0.9082 0.9573 0.4194 0.096 Uiso 1 1 calc R . .
C6 C 0.2490(6) 1.2419(5) -0.1614(4) 0.0383(11) Uani 1 1 d . . .
C17 C 0.1239(9) 1.2806(10) 0.3013(9) 0.083(3) Uani 1 1 d . . .
C24 C 0.7458(11) 1.0890(11) 0.4700(8) 0.087(3) Uani 1 1 d . . .
H24 H 0.7815 1.1109 0.5171 0.104 Uiso 1 1 calc R . .
C19 C 0.3637(7) 1.1712(7) 0.3240(6) 0.0561(17) Uani 1 1 d . . .
H19 H 0.3489 1.2309 0.3655 0.067 Uiso 1 1 calc R . .
C12 C 0.3677(6) 0.6767(6) 0.1011(5) 0.0387(11) Uani 1 1 d . . .
C1 C 0.0625(7) 1.0077(9) 0.1738(6) 0.067(2) Uani 1 1 d . . .
H1A H 0.0938 0.9458 0.2410 0.100 Uiso 1 1 calc R . .
H1B H 0.0059 0.9770 0.1495 0.100 Uiso 1 1 calc R . .
H1C H 0.0127 1.0962 0.1851 0.100 Uiso 1 1 calc R . .
C11 C 0.3314(7) 0.6171(6) 0.2136(5) 0.0463(13) Uani 1 1 d . . .
H11 H 0.3183 0.5343 0.2328 0.056 Uiso 1 1 calc R . .
C9 C 0.2672(10) 0.6127(8) 0.4083(5) 0.068(2) Uani 1 1 d . . .
C8 C 0.6402(9) 0.6511(9) 0.3236(6) 0.074(2) Uani 1 1 d . . .
H8A H 0.6600 0.6921 0.3695 0.111 Uiso 1 1 calc R . .
H8B H 0.7096 0.5654 0.3224 0.111 Uiso 1 1 calc R . .
H8C H 0.5561 0.6374 0.3516 0.111 Uiso 1 1 calc R . .
C10 C 0.3158(6) 0.6787(6) 0.2928(4) 0.0434(13) Uani 1 1 d . . .
C2 C 0.1503(6) 1.1159(6) -0.0030(5) 0.0410(12) Uani 1 1 d . . .
C7 C 0.2633(5) 1.1425(5) -0.0636(4) 0.0355(11) Uani 1 1 d . . .
C20 C 0.4953(7) 1.0745(7) 0.3100(5) 0.0475(14) Uani 1 1 d . . .
C18 C 0.2619(7) 1.1782(7) 0.2795(6) 0.0516(15) Uani 1 1 d . . .


_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
Gd1 Gd1 3.8781(5) 2_675 ?
Gd1 O5 2.361(4) . ?
Gd1 O4 2.318(4) . ?
Gd1 O1 2.607(4) . ?
Gd1 O2 2.632(4) . ?
Gd1 O6 2.367(4) . ?
Gd1 O3 2.311(3) . ?
Gd1 O3 2.330(3) 2_675 ?
Gd1 O7 2.337(4) . ?
S1 C13 1.703(6) . ?
S1 C16 1.650(9) . ?
S2 C21 1.688(7) . ?
S2 C24 1.651(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C21 1.559(9) . ?
C22 C23 1.510(10) . ?
F4 C17 1.306(11) . ?
F5 C17 1.290(11) . ?
F6 C17 1.312(13) . ?
F1 C9 1.309(9) . ?
F3 C9 1.315(10) . ?
F2 C9 1.312(11) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(11) . ?
C4 C3 1.370(11) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.458(11) . ?
C14 C13 1.447(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.348(14) . ?
O5 C12 1.239(7) . ?
O4 C10 1.279(7) . ?
O1 C6 1.386(7) 2_675 ?
O1 C8 1.434(7) . ?
O2 C1 1.437(7) . ?
O2 C2 1.382(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(9) . ?
O6 C20 1.262(7) . ?
O3 Gd1 2.330(3) 2_675 ?
O3 C7 1.340(6) . ?
C13 C12 1.459(8) . ?
O7 C18 1.252(8) . ?
C21 C20 1.489(9) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C3 C2 1.383(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.309(13) . ?
C6 O1 1.386(7) 2_675 ?
C6 C7 1.384(8) . ?
C17 C18 1.524(10) . ?
C24 H24 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.433(10) . ?
C19 C18 1.333(10) . ?
C12 C11 1.436(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C10 1.357(8) . ?
C9 C10 1.523(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C2 C7 1.388(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
O5 Gd1 Gd1 82.89(9) . 2_675 ?
O5 Gd1 O1 81.04(14) . . ?
O5 Gd1 O2 72.36(14) . . ?
O5 Gd1 O6 148.30(16) . . ?
O4 Gd1 Gd1 155.94(10) . 2_675 ?
O4 Gd1 O5 73.29(13) . . ?
O4 Gd1 O1 76.77(14) . . ?
O4 Gd1 O2 79.78(14) . . ?
O4 Gd1 O6 97.78(15) . . ?
O4 Gd1 O3 137.47(14) . 2_675 ?
O4 Gd1 O7 87.56(16) . . ?
O1 Gd1 Gd1 96.55(8) . 2_675 ?
O1 Gd1 O2 148.59(13) . . ?
O2 Gd1 Gd1 96.42(8) . 2_675 ?
O6 Gd1 Gd1 100.84(11) . 2_675 ?
O6 Gd1 O1 67.26(14) . . ?
O6 Gd1 O2 137.19(14) . . ?
O3 Gd1 Gd1 33.18(8) 2_675 2_675 ?
O3 Gd1 Gd1 33.49(8) . 2_675 ?
O3 Gd1 O5 83.53(13) . . ?
O3 Gd1 O5 84.59(13) 2_675 . ?
O3 Gd1 O4 142.10(14) . . ?
O3 Gd1 O1 129.30(12) . . ?
O3 Gd1 O1 64.00(12) 2_675 . ?
O3 Gd1 O2 64.60(12) . . ?
O3 Gd1 O2 127.69(12) 2_675 . ?
O3 Gd1 O6 82.28(14) 2_675 . ?
O3 Gd1 O6 116.81(15) . . ?
O3 Gd1 O3 66.67(14) . 2_675 ?
O3 Gd1 O7 89.38(15) . . ?
O3 Gd1 O7 130.99(16) 2_675 . ?
O7 Gd1 Gd1 112.81(13) . 2_675 ?
O7 Gd1 O5 136.64(16) . . ?
O7 Gd1 O1 132.63(15) . . ?
O7 Gd1 O2 66.05(15) . . ?
O7 Gd1 O6 71.14(16) . . ?
C16 S1 C13 92.8(4) . . ?
C24 S2 C21 92.5(5) . . ?
H22A C22 H22B 109.9 . . ?
C21 C22 H22A 112.3 . . ?
C21 C22 H22B 112.3 . . ?
C23 C22 H22A 112.3 . . ?
C23 C22 H22B 112.3 . . ?
C23 C22 C21 97.2(5) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(7) . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C13 C14 C15 105.6(7) . . ?
C14 C15 H15 122.4 . . ?
C16 C15 C14 115.2(7) . . ?
C16 C15 H15 122.4 . . ?
C12 O5 Gd1 136.6(4) . . ?
C10 O4 Gd1 133.3(3) . . ?
C6 O1 Gd1 113.8(3) 2_675 . ?
C6 O1 C8 115.5(5) 2_675 . ?
C8 O1 Gd1 124.8(4) . . ?
C1 O2 Gd1 121.8(4) . . ?
C2 O2 Gd1 114.1(3) . . ?
C2 O2 C1 117.1(5) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(6) . . ?
C6 C5 H5 120.8 . . ?
C20 O6 Gd1 137.9(4) . . ?
Gd1 O3 Gd1 113.33(14) . 2_675 ?
C7 O3 Gd1 123.9(3) . . ?
C7 O3 Gd1 122.2(3) . 2_675 ?
C14 C13 S1 113.0(4) . . ?
C14 C13 C12 129.0(5) . . ?
C12 C13 S1 117.9(4) . . ?
C18 O7 Gd1 136.5(5) . . ?
C22 C21 S2 115.8(5) . . ?
C20 C21 S2 122.7(6) . . ?
C20 C21 C22 121.5(5) . . ?
S1 C16 H16 123.3 . . ?
C15 C16 S1 113.4(6) . . ?
C15 C16 H16 123.3 . . ?
C4 C3 H3 120.6 . . ?
C4 C3 C2 118.7(7) . . ?
C2 C3 H3 120.6 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.7(8) . . ?
C24 C23 H23 119.6 . . ?
O1 C6 C5 124.9(5) 2_675 . ?
C7 C6 O1 114.2(5) . 2_675 ?
C7 C6 C5 120.9(6) . . ?
F4 C17 F6 104.0(9) . . ?
F4 C17 C18 111.4(7) . . ?
F5 C17 F4 105.2(9) . . ?
F5 C17 F6 109.0(10) . . ?
F5 C17 C18 115.4(9) . . ?
F6 C17 C18 111.1(8) . . ?
S2 C24 H24 123.2 . . ?
C23 C24 S2 113.6(7) . . ?
C23 C24 H24 123.2 . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.1(6) . . ?
O5 C12 C13 117.9(5) . . ?
O5 C12 C11 123.6(5) . . ?
C11 C12 C13 118.3(5) . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C11 H11 119.2 . . ?
C10 C11 C12 121.6(5) . . ?
C10 C11 H11 119.2 . . ?
F1 C9 F3 107.5(7) . . ?
F1 C9 F2 107.9(8) . . ?
F1 C9 C10 114.7(6) . . ?
F3 C9 C10 112.8(6) . . ?
F2 C9 F3 102.4(7) . . ?
F2 C9 C10 110.7(7) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C10 C11 129.8(5) . . ?
O4 C10 C9 112.6(5) . . ?
C11 C10 C9 117.6(5) . . ?
O2 C2 C3 124.4(6) . . ?
O2 C2 C7 114.4(5) . . ?
C3 C2 C7 121.2(6) . . ?
O3 C7 C6 120.1(5) . . ?
O3 C7 C2 121.2(5) . . ?
C6 C7 C2 118.7(5) . . ?
O6 C20 C21 114.9(6) . . ?
O6 C20 C19 123.4(6) . . ?
C19 C20 C21 121.7(6) . . ?
O7 C18 C17 112.2(7) . . ?
O7 C18 C19 128.8(6) . . ?
C19 C18 C17 119.0(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 Gd1 O5 C12 -176.3(6) 2_675 . . . ?
Gd1 Gd1 O4 C10 -3.5(8) 2_675 . . . ?
Gd1 Gd1 O1 C6 25.4(3) 2_675 . . 2_675 ?
Gd1 Gd1 O1 C8 177.2(5) 2_675 . . . ?
Gd1 Gd1 O2 C1 -171.9(5) 2_675 . . . ?
Gd1 Gd1 O2 C2 -22.0(4) 2_675 . . . ?
Gd1 Gd1 O6 C20 112.8(6) 2_675 . . . ?
Gd1 Gd1 O3 C7 171.6(5) 2_675 . . . ?
Gd1 Gd1 O7 C18 -96.8(7) 2_675 . . . ?
Gd1 O5 C12 C13 159.6(4) . . . . ?
Gd1 O5 C12 C11 -16.8(9) . . . . ?
Gd1 O4 C10 C11 -6.9(11) . . . . ?
Gd1 O4 C10 C9 174.7(5) . . . . ?
Gd1 O2 C2 C3 -170.8(5) . . . . ?
Gd1 O2 C2 C7 10.7(6) . . . . ?
Gd1 O6 C20 C21 177.7(4) . . . . ?
Gd1 O6 C20 C19 -3.1(10) . . . . ?
Gd1 O3 C7 C6 168.5(4) . . . . ?
Gd1 O3 C7 C6 -20.6(7) 2_675 . . . ?
Gd1 O3 C7 C2 -10.6(7) . . . . ?
Gd1 O3 C7 C2 160.3(4) 2_675 . . . ?
Gd1 O7 C18 C17 -177.4(5) . . . . ?
Gd1 O7 C18 C19 4.3(12) . . . . ?
S1 C13 C12 O5 -10.1(7) . . . . ?
S1 C13 C12 C11 166.5(5) . . . . ?
S2 C21 C20 O6 -178.6(4) . . . . ?
S2 C21 C20 C19 2.2(9) . . . . ?
C22 C21 C20 O6 0.7(8) . . . . ?
C22 C21 C20 C19 -178.5(5) . . . . ?
C22 C23 C24 S2 -4.0(12) . . . . ?
F4 C17 C18 O7 60.9(11) . . . . ?
F4 C17 C18 C19 -120.6(9) . . . . ?
F5 C17 C18 O7 -179.2(9) . . . . ?
F5 C17 C18 C19 -0.7(14) . . . . ?
F6 C17 C18 O7 -54.6(10) . . . . ?
F6 C17 C18 C19 123.9(9) . . . . ?
F1 C9 C10 O4 -173.1(8) . . . . ?
F1 C9 C10 C11 8.3(12) . . . . ?
F3 C9 C10 O4 -49.5(10) . . . . ?
F3 C9 C10 C11 131.8(7) . . . . ?
F2 C9 C10 O4 64.6(9) . . . . ?
F2 C9 C10 C11 -114.1(8) . . . . ?
C4 C5 C6 O1 -179.9(6) . . . 2_675 ?
C4 C5 C6 C7 0.7(11) . . . . ?
C4 C3 C2 O2 -178.2(7) . . . . ?
C4 C3 C2 C7 0.2(11) . . . . ?
C14 C15 C16 S1 2.0(13) . . . . ?
C14 C13 C12 O5 174.3(6) . . . . ?
C14 C13 C12 C11 -9.1(9) . . . . ?
C15 C14 C13 S1 0.2(7) . . . . ?
C15 C14 C13 C12 176.0(7) . . . . ?
O5 Gd1 O4 C10 4.8(5) . . . . ?
O5 Gd1 O1 C6 107.1(3) . . . 2_675 ?
O5 Gd1 O1 C8 -101.1(5) . . . . ?
O5 Gd1 O2 C1 107.7(5) . . . . ?
O5 Gd1 O2 C2 -102.4(4) . . . . ?
O5 Gd1 O6 C20 -153.2(5) . . . . ?
O5 Gd1 O3 Gd1 -86.88(18) . . . 2_675 ?
O5 Gd1 O3 C7 84.7(4) . . . . ?
O5 Gd1 O7 C18 158.8(6) . . . . ?
O5 C12 C11 C10 14.2(10) . . . . ?
O4 Gd1 O5 C12 7.1(6) . . . . ?
O4 Gd1 O1 C6 -178.1(4) . . . 2_675 ?
O4 Gd1 O1 C8 -26.3(5) . . . . ?
O4 Gd1 O2 C1 32.1(5) . . . . ?
O4 Gd1 O2 C2 -177.9(4) . . . . ?
O4 Gd1 O6 C20 -82.5(6) . . . . ?
O4 Gd1 O3 Gd1 -138.80(19) . . . 2_675 ?
O4 Gd1 O3 C7 32.8(5) . . . . ?
O4 Gd1 O7 C18 96.4(7) . . . . ?
O1 Gd1 O5 C12 85.9(6) . . . . ?
O1 Gd1 O4 C10 -79.6(6) . . . . ?
O1 Gd1 O2 C1 74.2(6) . . . . ?
O1 Gd1 O2 C2 -135.8(3) . . . . ?
O1 Gd1 O6 C20 -154.6(6) . . . . ?
O1 Gd1 O3 Gd1 -14.1(2) . . . 2_675 ?
O1 Gd1 O3 C7 157.6(4) . . . . ?
O1 Gd1 O7 C18 27.0(7) . . . . ?
O1 C6 C7 O3 0.3(7) 2_675 . . . ?
O1 C6 C7 C2 179.4(5) 2_675 . . . ?
O2 Gd1 O5 C12 -77.2(6) . . . . ?
O2 Gd1 O4 C10 79.3(6) . . . . ?
O2 Gd1 O1 C6 139.2(3) . . . 2_675 ?
O2 Gd1 O1 C8 -68.9(6) . . . . ?
O2 Gd1 O6 C20 0.8(7) . . . . ?
O2 Gd1 O3 Gd1 -160.4(2) . . . 2_675 ?
O2 Gd1 O3 C7 11.2(4) . . . . ?
O2 Gd1 O7 C18 176.3(7) . . . . ?
O2 C2 C7 O3 -1.7(8) . . . . ?
O2 C2 C7 C6 179.3(5) . . . . ?
C5 C4 C3 C2 -0.7(13) . . . . ?
C5 C6 C7 O3 179.8(6) . . . . ?
C5 C6 C7 C2 -1.1(9) . . . . ?
O6 Gd1 O5 C12 84.6(6) . . . . ?
O6 Gd1 O4 C10 -144.0(6) . . . . ?
O6 Gd1 O1 C6 -73.7(3) . . . 2_675 ?
O6 Gd1 O1 C8 78.2(5) . . . . ?
O6 Gd1 O2 C1 -58.3(5) . . . . ?
O6 Gd1 O2 C2 91.6(4) . . . . ?
O6 Gd1 O3 Gd1 67.6(2) . . . 2_675 ?
O6 Gd1 O3 C7 -120.8(4) . . . . ?
O6 Gd1 O7 C18 -2.6(6) . . . . ?
O3 Gd1 O5 C12 -142.6(6) . . . . ?
O3 Gd1 O5 C12 150.4(6) 2_675 . . . ?
O3 Gd1 O4 C10 59.6(6) . . . . ?
O3 Gd1 O4 C10 -56.9(6) 2_675 . . . ?
O3 Gd1 O1 C6 33.1(4) . . . 2_675 ?
O3 Gd1 O1 C6 18.8(3) 2_675 . . 2_675 ?
O3 Gd1 O1 C8 -175.0(5) . . . . ?
O3 Gd1 O1 C8 170.6(6) 2_675 . . . ?
O3 Gd1 O2 C1 175.9(5) 2_675 . . . ?
O3 Gd1 O2 C1 -161.2(5) . . . . ?
O3 Gd1 O2 C2 -11.2(3) . . . . ?
O3 Gd1 O2 C2 -34.1(4) 2_675 . . . ?
O3 Gd1 O6 C20 140.4(6) 2_675 . . . ?
O3 Gd1 O6 C20 81.5(6) . . . . ?
O3 Gd1 O3 Gd1 0.0 2_675 . . 2_675 ?
O3 Gd1 O3 C7 171.6(5) 2_675 . . . ?
O3 Gd1 O7 C18 -63.6(7) 2_675 . . . ?
O3 Gd1 O7 C18 -121.3(7) . . . . ?
C13 S1 C16 C15 -1.5(9) . . . . ?
C13 C14 C15 C16 -1.3(11) . . . . ?
C13 C12 C11 C10 -162.2(6) . . . . ?
O7 Gd1 O5 C12 -60.4(6) . . . . ?
O7 Gd1 O4 C10 145.4(6) . . . . ?
O7 Gd1 O1 C6 -104.1(4) . . . 2_675 ?
O7 Gd1 O1 C8 47.7(6) . . . . ?
O7 Gd1 O2 C1 -59.8(5) . . . . ?
O7 Gd1 O2 C2 90.2(4) . . . . ?
O7 Gd1 O6 C20 2.2(6) . . . . ?
O7 Gd1 O3 Gd1 135.98(19) . . . 2_675 ?
O7 Gd1 O3 C7 -52.4(4) . . . . ?
C21 S2 C24 C23 2.1(8) . . . . ?
C21 C22 C23 C24 3.5(10) . . . . ?
C16 S1 C13 C14 0.7(6) . . . . ?
C16 S1 C13 C12 -175.6(6) . . . . ?
C3 C4 C5 C6 0.3(13) . . . . ?
C3 C2 C7 O3 179.8(6) . . . . ?
C3 C2 C7 C6 0.7(9) . . . . ?
C23 C22 C21 S2 -1.7(6) . . . . ?
C23 C22 C21 C20 178.9(6) . . . . ?
C24 S2 C21 C22 0.0(6) . . . . ?
C24 S2 C21 C20 179.4(6) . . . . ?
C12 C11 C10 O4 -2.8(11) . . . . ?
C12 C11 C10 C9 175.6(6) . . . . ?
C1 O2 C2 C3 -19.4(9) . . . . ?
C1 O2 C2 C7 162.1(6) . . . . ?
C20 C19 C18 O7 -3.8(12) . . . . ?
C20 C19 C18 C17 177.9(7) . . . . ?
C18 C19 C20 O6 3.2(11) . . . . ?
C18 C19 C20 C21 -177.7(6) . . . . ?

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1413024'
_audit_update_record             
;
2015-07-15 deposited with the CCDC.
2017-01-03 downloaded from the CCDC.
;
_audit_creation_date             2015-03-24
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C48 H38 F12 O14 S4 Y2'
_chemical_formula_sum            'C48 H38 F12 O14 S4 Y2'
_chemical_formula_weight         1372.84
_chemical_melting_point          ?
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'
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'
Y Y -2.7962 3.5667 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.9144(7)
_cell_length_b                   11.0520(9)
_cell_length_c                   13.0251(12)
_cell_angle_alpha                71.071(8)
_cell_angle_beta                 76.611(7)
_cell_angle_gamma                67.152(7)
_cell_volume                     1359.50(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2806
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1503
_cell_measurement_theta_min      2.9729
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10797
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.98
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00   50.00   1.0000   10.0600
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   57.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   22.00   1.0000   10.0600
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
  3 omega  -41.00   36.00   1.0000   10.0600
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   57.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   17.00   1.0000   10.0600
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  5 omega  -64.00  -38.00   1.0000   10.0600
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  178.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -44.00   47.00   1.0000   10.0600
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   38.0000  -90.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega  -88.00   -2.00   1.0000   10.0600
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -57.0000  120.0000 86
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0061900000
_diffrn_orient_matrix_UB_12      0.0304338000
_diffrn_orient_matrix_UB_13      0.0420910000
_diffrn_orient_matrix_UB_21      0.0527188000
_diffrn_orient_matrix_UB_22      -0.0574879000
_diffrn_orient_matrix_UB_23      0.0240139000
_diffrn_orient_matrix_UB_31      0.0472190000
_diffrn_orient_matrix_UB_32      0.0312281000
_diffrn_orient_matrix_UB_33      -0.0318644000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4673
_reflns_number_total             6189
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0662
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0953P)²+2.8272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1913
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H1A,H1B} of C1, H3 of C3, H15 of C15, H16 of C16, H19 of C19, H24 of C24,
  H11 of C11, {H22A,H22B} of C22, H4 of C4, H5 of C5, H23 of C23
 At 1.5 times of:
  {H9A,H9B,H9C} of C9, {H6A,H6B,H6C} of C6
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C5(H5), C4(H4), C11(H11), C24(H24), C19(H19), C16(H16),
 C15(H15)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Y1 Y 0.41935(5) 0.43577(5) 0.64310(4) 0.03199(17) Uani 1 1 d . . .
S2 S 0.3538(2) 0.2228(2) 0.38743(16) 0.0725(5) Uani 1 1 d . . .
C1 C 0.7493(4) 0.4578(5) 0.8444(3) 0.0243(9) Uani 1 1 d . . .
H1A H 0.7515 0.3643 0.8703 0.029 Uiso 1 1 calc R . .
H1B H 0.7893 0.4757 0.7688 0.029 Uiso 1 1 calc R . .
F2 F 0.0387(5) 0.7181(6) 0.8463(5) 0.1047(18) Uani 1 1 d . . .
C21 C 0.3453(5) 0.1295(6) 0.5195(5) 0.0418(12) Uani 1 1 d . . .
F4 F 0.3371(7) 0.1069(6) 0.9808(4) 0.110(2) Uani 1 1 d . . .
O6 O 0.3344(4) 0.2936(4) 0.7846(3) 0.0450(9) Uani 1 1 d . . .
F1 F 0.0757(7) 0.8583(6) 0.7007(6) 0.135(2) Uani 1 1 d . . .
O4 O 0.2657(4) 0.6114(4) 0.7100(4) 0.0533(10) Uani 1 1 d . . .
C3 C 0.1264(6) 0.8157(7) 0.3026(6) 0.0561(16) Uani 1 1 d . . .
H3 H 0.1174 0.8839 0.2374 0.067 Uiso 1 1 calc R . .
F5 F 0.2556(8) 0.0004(6) 0.9244(4) 0.125(2) Uani 1 1 d . . .
O2 O 0.1769(4) 0.5097(4) 0.5923(3) 0.0458(9) Uani 1 1 d . . .
C2 C 0.2502(5) 0.7429(5) 0.3399(5) 0.0389(12) Uani 1 1 d . . .
O1 O 0.3694(4) 0.7637(4) 0.2866(3) 0.0422(9) Uani 1 1 d . . .
O7 O 0.4133(4) 0.2748(4) 0.5697(3) 0.0389(8) Uani 1 1 d . . .
F6 F 0.1437(6) 0.1994(7) 0.9397(5) 0.127(2) Uani 1 1 d . . .
F3 F 0.1186(6) 0.8592(8) 0.8504(8) 0.174(4) Uani 1 1 d . . .
O5 O 0.5231(4) 0.4918(4) 0.7481(3) 0.0472(10) Uani 1 1 d . . .
O3 O 0.3861(3) 0.5737(4) 0.4725(3) 0.0353(8) Uani 1 1 d . . .
C22 C 0.3057(6) 0.0132(6) 0.5336(5) 0.0482(14) Uani 1 1 d . . .
H22A H 0.3752 -0.0708 0.5630 0.058 Uiso 1 1 calc R . .
H22B H 0.2236 0.0189 0.5835 0.058 Uiso 1 1 calc R . .
C23 C 0.2858(9) 0.0174(10) 0.4278(8) 0.088(3) Uani 1 1 d . . .
H23 H 0.2592 -0.0470 0.4162 0.105 Uiso 1 1 calc R . .
C5 C 0.0274(6) 0.6848(8) 0.4628(6) 0.0595(17) Uani 1 1 d . . .
H5 H -0.0482 0.6666 0.5041 0.071 Uiso 1 1 calc R . .
C13 C 0.6038(7) 0.5617(7) 0.8609(5) 0.0512(15) Uani 1 1 d . . .
C18 C 0.3157(6) 0.1830(6) 0.7928(4) 0.0427(13) Uani 1 1 d . . .
C4 C 0.0167(7) 0.7840(8) 0.3653(7) 0.069(2) Uani 1 1 d . . .
H4 H -0.0669 0.8312 0.3409 0.083 Uiso 1 1 calc R . .
C10 C 0.2638(6) 0.6779(6) 0.7726(5) 0.0500(14) Uani 1 1 d . . .
C20 C 0.3680(5) 0.1794(5) 0.6012(4) 0.0370(11) Uani 1 1 d . . .
C7 C 0.2649(5) 0.6427(5) 0.4368(4) 0.0347(11) Uani 1 1 d . . .
C6 C 0.3632(8) 0.8504(8) 0.1785(6) 0.071(2) Uani 1 1 d . . .
H6A H 0.4500 0.8572 0.1482 0.106 Uiso 1 1 calc R . .
H6B H 0.2998 0.9391 0.1803 0.106 Uiso 1 1 calc R . .
H6C H 0.3357 0.8134 0.1341 0.106 Uiso 1 1 calc R . .
C11 C 0.3646(6) 0.6691(7) 0.8199(5) 0.0550(16) Uani 1 1 d . . .
H11 H 0.3493 0.7278 0.8626 0.066 Uiso 1 1 calc R . .
C24 C 0.3081(9) 0.1211(11) 0.3460(7) 0.088(3) Uani 1 1 d . . .
H24 H 0.2988 0.1344 0.2735 0.105 Uiso 1 1 calc R . .
C19 C 0.3305(6) 0.1223(6) 0.7145(5) 0.0441(13) Uani 1 1 d . . .
H19 H 0.3157 0.0398 0.7345 0.053 Uiso 1 1 calc R . .
C8 C 0.1520(5) 0.6126(6) 0.4984(5) 0.0398(12) Uani 1 1 d . . .
C16 C 0.8148(9) 0.4926(10) 0.9176(7) 0.079(2) Uani 1 1 d . . .
H16 H 0.9049 0.4476 0.9269 0.095 Uiso 1 1 calc R . .
C9 C 0.0634(6) 0.5060(8) 0.6742(6) 0.0637(19) Uani 1 1 d . . .
H9A H 0.0940 0.4479 0.7428 0.095 Uiso 1 1 calc R . .
H9B H 0.0079 0.4715 0.6525 0.095 Uiso 1 1 calc R . .
H9C H 0.0126 0.5963 0.6819 0.095 Uiso 1 1 calc R . .
C12 C 0.4939(6) 0.5724(6) 0.8063(5) 0.0437(13) Uani 1 1 d . . .
C14 C 0.1260(8) 0.7811(9) 0.7946(8) 0.076(2) Uani 1 1 d . . .
C17 C 0.2640(9) 0.1193(8) 0.9088(6) 0.069(2) Uani 1 1 d . . .
C15 C 0.7396(10) 0.5883(10) 0.9669(7) 0.083(3) Uani 1 1 d . . .
H15 H 0.7733 0.6140 1.0126 0.100 Uiso 1 1 calc R . .
S14 S 0.5863(3) 0.6578(3) 0.9434(2) 0.1084(9) Uani 1 1 d . . .


_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
Y1 Y1 3.8051(10) 2_666 ?
Y1 O6 2.277(4) . ?
Y1 O4 2.287(4) . ?
Y1 O2 2.624(4) . ?
Y1 O1 2.595(4) 2_666 ?
Y1 O7 2.304(3) . ?
Y1 O5 2.312(4) . ?
Y1 O3 2.267(3) . ?
Y1 O3 2.288(3) 2_666 ?
S2 C21 1.697(6) . ?
S2 C24 1.661(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C13 1.572(8) . ?
C1 C16 1.528(8) . ?
F2 C14 1.326(10) . ?
C21 C22 1.453(8) . ?
C21 C20 1.453(7) . ?
F4 C17 1.309(9) . ?
O6 C18 1.282(7) . ?
F1 C14 1.340(11) . ?
O4 C10 1.256(7) . ?
C3 H3 0.9300 . ?
C3 C2 1.384(8) . ?
C3 C4 1.382(10) . ?
F5 C17 1.300(8) . ?
O2 C8 1.369(7) . ?
O2 C9 1.440(7) . ?
C2 O1 1.392(6) . ?
C2 C7 1.376(8) . ?
O1 Y1 2.595(4) 2_666 ?
O1 C6 1.423(7) . ?
O7 C20 1.246(6) . ?
F6 C17 1.324(10) . ?
F3 C14 1.266(9) . ?
O5 C12 1.256(6) . ?
O3 Y1 2.288(3) 2_666 ?
O3 C7 1.348(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.427(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.346(13) . ?
C5 H5 0.9300 . ?
C5 C4 1.376(10) . ?
C5 C8 1.382(8) . ?
C13 C12 1.480(8) . ?
C13 S14 1.675(6) . ?
C18 C19 1.342(8) . ?
C18 C17 1.524(8) . ?
C4 H4 0.9300 . ?
C10 C11 1.338(9) . ?
C10 C14 1.525(10) . ?
C20 C19 1.435(8) . ?
C7 C8 1.401(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 H11 0.9300 . ?
C11 C12 1.414(9) . ?
C24 H24 0.9300 . ?
C19 H19 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.314(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C15 H15 0.9300 . ?
C15 S14 1.603(10) . ?

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
O6 Y1 Y1 157.71(10) . 2_666 ?
O6 Y1 O4 87.26(16) . . ?
O6 Y1 O2 79.30(13) . . ?
O6 Y1 O1 76.28(13) . 2_666 ?
O6 Y1 O7 74.77(13) . . ?
O6 Y1 O5 96.04(14) . . ?
O6 Y1 O3 138.50(14) . 2_666 ?
O4 Y1 Y1 111.46(12) . 2_666 ?
O4 Y1 O2 65.82(13) . . ?
O4 Y1 O1 133.84(14) . 2_666 ?
O4 Y1 O7 136.35(14) . . ?
O4 Y1 O5 71.49(14) . . ?
O4 Y1 O3 130.11(14) . 2_666 ?
O2 Y1 Y1 96.97(9) . 2_666 ?
O1 Y1 Y1 97.26(8) 2_666 2_666 ?
O1 Y1 O2 146.97(12) 2_666 . ?
O7 Y1 Y1 83.15(9) . 2_666 ?
O7 Y1 O2 71.82(13) . . ?
O7 Y1 O1 80.49(13) . 2_666 ?
O7 Y1 O5 148.37(15) . . ?
O5 Y1 Y1 101.25(10) . 2_666 ?
O5 Y1 O2 137.20(13) . . ?
O5 Y1 O1 67.89(13) . 2_666 ?
O3 Y1 Y1 33.52(8) . 2_666 ?
O3 Y1 Y1 33.18(8) 2_666 2_666 ?
O3 Y1 O6 142.85(13) . . ?
O3 Y1 O4 87.93(15) . . ?
O3 Y1 O2 128.12(12) 2_666 . ?
O3 Y1 O2 65.20(12) . . ?
O3 Y1 O1 129.95(12) . 2_666 ?
O3 Y1 O1 64.79(12) 2_666 2_666 ?
O3 Y1 O7 83.72(13) . . ?
O3 Y1 O7 84.84(12) 2_666 . ?
O3 Y1 O5 117.13(14) . . ?
O3 Y1 O5 82.68(13) 2_666 . ?
O3 Y1 O3 66.70(14) . 2_666 ?
C24 S2 C21 92.3(4) . . ?
H1A C1 H1B 109.8 . . ?
C13 C1 H1A 112.1 . . ?
C13 C1 H1B 112.1 . . ?
C16 C1 H1A 112.1 . . ?
C16 C1 H1B 112.1 . . ?
C16 C1 C13 98.1(5) . . ?
C22 C21 S2 112.6(4) . . ?
C20 C21 S2 117.7(4) . . ?
C20 C21 C22 129.5(5) . . ?
C18 O6 Y1 132.6(3) . . ?
C10 O4 Y1 136.3(4) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C4 C3 C2 117.9(6) . . ?
C8 O2 Y1 113.4(3) . . ?
C8 O2 C9 115.9(5) . . ?
C9 O2 Y1 122.2(4) . . ?
C3 C2 O1 124.6(5) . . ?
C7 C2 C3 121.7(5) . . ?
C7 C2 O1 113.7(4) . . ?
C2 O1 Y1 113.1(3) . 2_666 ?
C2 O1 C6 115.6(5) . . ?
C6 O1 Y1 125.0(4) . 2_666 ?
C20 O7 Y1 136.4(3) . . ?
C12 O5 Y1 138.9(4) . . ?
Y1 O3 Y1 113.30(14) . 2_666 ?
C7 O3 Y1 124.3(3) . . ?
C7 O3 Y1 121.9(3) . 2_666 ?
C21 C22 H22A 110.4 . . ?
C21 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 C21 106.4(6) . . ?
C23 C22 H22A 110.4 . . ?
C23 C22 H22B 110.4 . . ?
C22 C23 H23 122.3 . . ?
C24 C23 C22 115.4(7) . . ?
C24 C23 H23 122.3 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C8 119.1(6) . . ?
C8 C5 H5 120.4 . . ?
C1 C13 S14 114.3(4) . . ?
C12 C13 C1 121.7(5) . . ?
C12 C13 S14 123.9(5) . . ?
O6 C18 C19 129.2(5) . . ?
O6 C18 C17 112.6(5) . . ?
C19 C18 C17 118.1(5) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.1(6) . . ?
C5 C4 H4 118.9 . . ?
O4 C10 C11 128.7(6) . . ?
O4 C10 C14 113.0(6) . . ?
C11 C10 C14 118.3(6) . . ?
O7 C20 C21 118.5(5) . . ?
O7 C20 C19 122.6(5) . . ?
C19 C20 C21 118.8(5) . . ?
C2 C7 C8 119.1(5) . . ?
O3 C7 C2 120.9(5) . . ?
O3 C7 C8 120.1(5) . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(6) . . ?
C12 C11 H11 119.3 . . ?
S2 C24 H24 123.4 . . ?
C23 C24 S2 113.2(6) . . ?
C23 C24 H24 123.4 . . ?
C18 C19 C20 122.7(5) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
O2 C8 C5 125.1(5) . . ?
O2 C8 C7 114.9(4) . . ?
C5 C8 C7 120.1(6) . . ?
C1 C16 H16 121.1 . . ?
C15 C16 C1 117.8(7) . . ?
C15 C16 H16 121.1 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C12 C13 116.1(5) . . ?
O5 C12 C11 123.1(5) . . ?
C11 C12 C13 120.9(5) . . ?
F2 C14 F1 103.5(7) . . ?
F2 C14 C10 110.4(7) . . ?
F1 C14 C10 110.7(7) . . ?
F3 C14 F2 106.7(8) . . ?
F3 C14 F1 108.2(8) . . ?
F3 C14 C10 116.6(7) . . ?
F4 C17 F6 103.6(7) . . ?
F4 C17 C18 112.1(6) . . ?
F5 C17 F4 107.0(7) . . ?
F5 C17 F6 107.1(7) . . ?
F5 C17 C18 115.3(6) . . ?
F6 C17 C18 110.9(6) . . ?
C16 C15 H15 122.0 . . ?
C16 C15 S14 116.0(6) . . ?
S14 C15 H15 122.0 . . ?
C15 S14 C13 93.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 Y1 O6 C18 -3.9(7) 2_666 . . . ?
Y1 Y1 O4 C10 -98.3(6) 2_666 . . . ?
Y1 Y1 O2 C8 -23.0(3) 2_666 . . . ?
Y1 Y1 O2 C9 -169.7(4) 2_666 . . . ?
Y1 Y1 O7 C20 -175.6(5) 2_666 . . . ?
Y1 Y1 O5 C12 111.6(6) 2_666 . . . ?
Y1 Y1 O3 C7 172.4(5) 2_666 . . . ?
Y1 O6 C18 C19 -6.9(10) . . . . ?
Y1 O6 C18 C17 175.9(5) . . . . ?
Y1 O4 C10 C11 4.1(11) . . . . ?
Y1 O4 C10 C14 -176.0(5) . . . . ?
Y1 O2 C8 C5 -169.2(5) . . . . ?
Y1 O2 C8 C7 10.9(5) . . . . ?
Y1 O7 C20 C21 159.6(4) . . . . ?
Y1 O7 C20 C19 -16.7(8) . . . . ?
Y1 O5 C12 C13 177.8(4) . . . . ?
Y1 O5 C12 C11 -2.5(10) . . . . ?
Y1 O3 C7 C2 168.0(4) . . . . ?
Y1 O3 C7 C2 -20.3(6) 2_666 . . . ?
Y1 O3 C7 C8 -12.1(6) . . . . ?
Y1 O3 C7 C8 159.6(4) 2_666 . . . ?
S2 C21 C22 C23 -0.4(7) . . . . ?
S2 C21 C20 O7 -11.3(7) . . . . ?
S2 C21 C20 C19 165.2(4) . . . . ?
C1 C13 C12 O5 1.4(8) . . . . ?
C1 C13 C12 C11 -178.3(5) . . . . ?
C1 C13 S14 C15 -0.6(5) . . . . ?
C1 C16 C15 S14 -0.2(11) . . . . ?
C21 S2 C24 C23 0.0(8) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C21 C20 C19 C18 -162.8(5) . . . . ?
O6 Y1 O4 C10 94.2(6) . . . . ?
O6 Y1 O2 C8 179.3(4) . . . . ?
O6 Y1 O2 C9 32.5(4) . . . . ?
O6 Y1 O7 C20 7.6(5) . . . . ?
O6 Y1 O5 C12 -82.6(6) . . . . ?
O6 Y1 O3 Y1 -141.44(19) . . . 2_666 ?
O6 Y1 O3 C7 30.9(5) . . . . ?
O6 C18 C19 C20 -2.2(10) . . . . ?
O6 C18 C17 F4 -50.8(9) . . . . ?
O6 C18 C17 F5 -173.6(7) . . . . ?
O6 C18 C17 F6 64.4(8) . . . . ?
O4 Y1 O6 C18 144.2(5) . . . . ?
O4 Y1 O2 C8 87.5(4) . . . . ?
O4 Y1 O2 C9 -59.3(5) . . . . ?
O4 Y1 O7 C20 -61.5(6) . . . . ?
O4 Y1 O5 C12 2.5(6) . . . . ?
O4 Y1 O3 Y1 135.84(17) . . . 2_666 ?
O4 Y1 O3 C7 -51.8(4) . . . . ?
O4 C10 C11 C12 -2.5(11) . . . . ?
O4 C10 C14 F2 63.4(9) . . . . ?
O4 C10 C14 F1 -50.6(9) . . . . ?
O4 C10 C14 F3 -174.8(9) . . . . ?
C3 C2 O1 Y1 -164.3(5) . . . 2_666 ?
C3 C2 O1 C6 -10.7(8) . . . . ?
C3 C2 C7 O3 -179.3(5) . . . . ?
C3 C2 C7 C8 0.8(8) . . . . ?
O2 Y1 O6 C18 78.3(5) . . . . ?
O2 Y1 O4 C10 173.7(6) . . . . ?
O2 Y1 O7 C20 -75.9(5) . . . . ?
O2 Y1 O5 C12 -1.8(7) . . . . ?
O2 Y1 O3 Y1 -159.9(2) . . . 2_666 ?
O2 Y1 O3 C7 12.4(3) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C2 C7 C8 O2 178.7(5) . . . . ?
C2 C7 C8 C5 -1.2(8) . . . . ?
O1 Y1 O6 C18 -79.3(5) 2_666 . . . ?
O1 Y1 O4 C10 26.2(7) 2_666 . . . ?
O1 Y1 O2 C8 -137.9(3) 2_666 . . . ?
O1 Y1 O2 C9 75.3(5) 2_666 . . . ?
O1 Y1 O7 C20 85.8(5) 2_666 . . . ?
O1 Y1 O5 C12 -155.1(6) 2_666 . . . ?
O1 Y1 O3 Y1 -15.1(2) 2_666 . . 2_666 ?
O1 Y1 O3 C7 157.3(3) 2_666 . . . ?
O1 C2 C7 O3 -0.4(7) . . . . ?
O1 C2 C7 C8 179.7(4) . . . . ?
O7 Y1 O6 C18 4.4(5) . . . . ?
O7 Y1 O4 C10 158.7(5) . . . . ?
O7 Y1 O2 C8 -103.4(3) . . . . ?
O7 Y1 O2 C9 109.9(5) . . . . ?
O7 Y1 O5 C12 -153.2(5) . . . . ?
O7 Y1 O3 Y1 -87.07(16) . . . 2_666 ?
O7 Y1 O3 C7 85.3(4) . . . . ?
O7 C20 C19 C18 13.6(9) . . . . ?
O5 Y1 O6 C18 -144.7(5) . . . . ?
O5 Y1 O4 C10 -3.1(6) . . . . ?
O5 Y1 O2 C8 92.0(4) . . . . ?
O5 Y1 O2 C9 -54.8(5) . . . . ?
O5 Y1 O7 C20 84.1(6) . . . . ?
O5 Y1 O3 Y1 67.89(19) . . . 2_666 ?
O5 Y1 O3 C7 -119.8(4) . . . . ?
O3 Y1 O6 C18 -59.0(6) 2_666 . . . ?
O3 Y1 O6 C18 61.3(6) . . . . ?
O3 Y1 O4 C10 -122.7(6) . . . . ?
O3 Y1 O4 C10 -65.9(6) 2_666 . . . ?
O3 Y1 O2 C8 -35.6(4) 2_666 . . . ?
O3 Y1 O2 C8 -11.9(3) . . . . ?
O3 Y1 O2 C9 177.7(4) 2_666 . . . ?
O3 Y1 O2 C9 -158.7(5) . . . . ?
O3 Y1 O7 C20 -141.8(5) . . . . ?
O3 Y1 O7 C20 151.1(5) 2_666 . . . ?
O3 Y1 O5 C12 139.2(6) 2_666 . . . ?
O3 Y1 O5 C12 80.1(6) . . . . ?
O3 Y1 O3 Y1 0.000(1) 2_666 . . 2_666 ?
O3 Y1 O3 C7 172.4(5) 2_666 . . . ?
O3 C7 C8 O2 -1.1(7) . . . . ?
O3 C7 C8 C5 178.9(5) . . . . ?
C22 C21 C20 O7 173.7(5) . . . . ?
C22 C21 C20 C19 -9.8(9) . . . . ?
C22 C23 C24 S2 -0.3(11) . . . . ?
C13 C1 C16 C15 -0.2(9) . . . . ?
C4 C3 C2 O1 -179.4(6) . . . . ?
C4 C3 C2 C7 -0.7(9) . . . . ?
C4 C5 C8 O2 -178.6(6) . . . . ?
C4 C5 C8 C7 1.4(10) . . . . ?
C10 C11 C12 O5 1.6(10) . . . . ?
C10 C11 C12 C13 -178.7(6) . . . . ?
C20 C21 C22 C23 174.8(6) . . . . ?
C7 C2 O1 Y1 16.9(5) . . . 2_666 ?
C7 C2 O1 C6 170.4(5) . . . . ?
C11 C10 C14 F2 -116.8(7) . . . . ?
C11 C10 C14 F1 129.3(8) . . . . ?
C11 C10 C14 F3 5.1(13) . . . . ?
C24 S2 C21 C22 0.2(5) . . . . ?
C24 S2 C21 C20 -175.6(5) . . . . ?
C19 C18 C17 F4 131.6(7) . . . . ?
C19 C18 C17 F5 8.9(11) . . . . ?
C19 C18 C17 F6 -113.1(7) . . . . ?
C8 C5 C4 C3 -1.2(11) . . . . ?
C16 C1 C13 C12 180.0(6) . . . . ?
C16 C1 C13 S14 0.5(6) . . . . ?
C16 C15 S14 C13 0.4(8) . . . . ?
C9 O2 C8 C5 -20.2(8) . . . . ?
C9 O2 C8 C7 159.9(5) . . . . ?
C12 C13 S14 C15 180.0(6) . . . . ?
C14 C10 C11 C12 177.7(7) . . . . ?
C17 C18 C19 C20 174.8(6) . . . . ?
S14 C13 C12 O5 -179.2(4) . . . . ?
S14 C13 C12 C11 1.1(9) . . . . ?

