# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1474661'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 F9 Nd O8 S5'
_chemical_formula_weight         964.01

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'
Nd Nd -0.1943 3.0179 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2314(2)
_cell_length_b                   17.1983(4)
_cell_length_c                   17.3127(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.1317(16)
_cell_angle_gamma                90
_cell_volume                     3641.15(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5983
_cell_measurement_theta_min      3.0862
_cell_measurement_theta_max      29.0274

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             1908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.804
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.749
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20274
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         29.091
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8433
_reflns_number_gt                6460
_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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0605P)²+6.6471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8433
_refine_ls_number_parameters     470
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1177
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
Nd1 Nd 0.67297(2) 0.10942(2) 0.21971(2) 0.03602(9) Uani 1 1 d . . . . .
S1 S 0.71652(14) 0.31959(9) 0.16035(9) 0.0637(4) Uani 1 1 d . . . . .
S2 S 0.59151(17) 0.21626(16) 0.48982(11) 0.0956(7) Uani 1 1 d . U . . .
S3 S 0.7260(2) 0.03988(13) 0.02415(12) 0.0682(8) Uani 0.762(5) 1 d . . P . .
S3' S 0.6418(7) 0.0007(6) 0.0400(4) 0.082(3) Uani 0.238(5) 1 d . . P . .
S4 S 0.82213(19) 0.03586(14) 0.48537(12) 0.0979(7) Uani 1 1 d . . . . .
S5 S 0.89670(14) 0.25106(11) 0.43227(10) 0.0712(4) Uani 1 1 d . . . . .
O1 O 0.6540(3) 0.0700(3) 0.0851(2) 0.0665(11) Uani 1 1 d . . . . .
O2 O 0.5575(3) -0.0032(2) 0.2284(2) 0.0604(10) Uani 1 1 d . . . . .
O3 O 0.5899(3) 0.1727(2) 0.32765(19) 0.0519(9) Uani 1 1 d . . . . .
O4 O 0.7002(4) 0.2330(2) 0.1581(2) 0.0618(10) Uani 1 1 d . . . . .
O6 O 0.4866(3) 0.1538(2) 0.18362(19) 0.0501(9) Uani 1 1 d . . . . .
O7 O 0.7214(3) 0.0316(2) 0.3338(2) 0.0528(9) Uani 1 1 d . . . . .
O8 O 0.8246(2) 0.1713(2) 0.29174(19) 0.0462(8) Uani 1 1 d . . . . .
O9 O 0.8451(3) 0.0516(2) 0.1832(2) 0.0503(9) Uani 1 1 d . . . . .
F9 F 0.9821(5) -0.0705(3) 0.1656(4) 0.130(2) Uani 1 1 d . . . . .
F3 F 0.2214(3) 0.2136(4) 0.2102(2) 0.119(2) Uani 1 1 d . . . . .
F2 F 0.2926(5) 0.1527(5) 0.1193(4) 0.191(4) Uani 1 1 d . . . . .
F5 F 0.3779(4) -0.1210(3) 0.3299(3) 0.1132(18) Uani 1 1 d . . . . .
F6 F 0.4416(4) -0.1401(3) 0.2158(4) 0.137(2) Uani 1 1 d . . . . .
F4 F 0.3410(3) -0.0446(3) 0.2392(3) 0.1070(16) Uani 1 1 d . . . . .
F8 F 1.1159(4) -0.0044(5) 0.1978(4) 0.191(4) Uani 1 1 d . . . . .
F1 F 0.3175(4) 0.2647(5) 0.1304(4) 0.160(3) Uani 1 1 d . . . . .
F7 F 1.0307(5) 0.0178(4) 0.0971(3) 0.144(2) Uani 1 1 d . . . . .
C1 C 0.6426(10) 0.0308(6) -0.0599(4) 0.153(5) Uani 1 1 d . . . . .
H1A H 0.6203 0.0813 -0.0777 0.230 Uiso 1 1 d R U . . .
H1B H 0.6826 0.0050 -0.0996 0.230 Uiso 1 1 d R U . . .
H1C H 0.5791 0.0006 -0.0478 0.230 Uiso 1 1 d R U . . .
C2 C 0.7533(8) -0.0577(4) 0.0412(5) 0.100(3) Uani 1 1 d . . . . .
H2A H 0.7996 -0.0627 0.0863 0.150 Uiso 1 1 d R U . . .
H2B H 0.6855 -0.0843 0.0495 0.150 Uiso 1 1 d R U . . .
H2C H 0.7890 -0.0800 -0.0024 0.150 Uiso 1 1 d R U . . .
C3 C 0.8155(8) 0.0074(5) 0.5768(4) 0.101(3) Uani 1 1 d . . . . .
H3A H 0.8672 0.0207 0.6146 0.122 Uiso 1 1 calc R U . . .
C4 C 0.7270(8) -0.0374(5) 0.5905(4) 0.094(3) Uani 1 1 d . . . . .
H4A H 0.7124 -0.0583 0.6387 0.113 Uiso 1 1 calc R U . . .
C5 C 0.4367(6) 0.2951(5) 0.5377(4) 0.085(2) Uani 1 1 d . U . . .
H5A H 0.3955 0.3234 0.5725 0.101 Uiso 1 1 calc R U . . .
C6 C 0.5840(7) 0.3614(5) 0.1531(5) 0.097(3) Uani 1 1 d . . . . .
H6A H 0.5899 0.4171 0.1542 0.146 Uiso 1 1 calc R U . . .
H6B H 0.5493 0.3456 0.1054 0.146 Uiso 1 1 calc R U . . .
H6C H 0.5410 0.3442 0.1956 0.146 Uiso 1 1 calc R U . . .
C7 C 0.4213(6) -0.0882(5) 0.2671(4) 0.0738(19) Uani 1 1 d . . . . .
C8 C 1.0192(5) 0.0006(4) 0.1674(4) 0.0680(17) Uani 1 1 d . . . . .
C9 C 0.5322(6) 0.2632(5) 0.5591(3) 0.0753(19) Uani 1 1 d . . . . .
H9A H 0.5619 0.2674 0.6088 0.090 Uiso 1 1 calc R U . . .
C10 C 0.6588(5) -0.0494(4) 0.5248(3) 0.0559(14) Uani 1 1 d . . . . .
H10A H 0.5948 -0.0785 0.5233 0.067 Uiso 1 1 calc R U . . .
C11 C 0.7048(5) -0.0094(3) 0.4612(3) 0.0534(13) Uani 1 1 d . . . . .
C12 C 0.7450(7) 0.3443(4) 0.2579(4) 0.082(2) Uani 1 1 d . . . . .
H12A H 0.7560 0.3994 0.2621 0.123 Uiso 1 1 calc R U . . .
H12B H 0.6845 0.3293 0.2892 0.123 Uiso 1 1 calc R U . . .
H12C H 0.8098 0.3177 0.2755 0.123 Uiso 1 1 calc R U . . .
C13 C 0.4132(4) 0.2127(3) 0.2937(3) 0.0514(13) Uani 1 1 d . . . . .
H13A H 0.3506 0.2372 0.3112 0.062 Uiso 1 1 calc R U . . .
C14 C 0.9746(4) 0.1974(3) 0.3725(3) 0.0458(11) Uani 1 1 d . . . . .
C15 C 0.9847(4) 0.1010(3) 0.2666(3) 0.0548(14) Uani 1 1 d . . . . .
H15A H 1.0585 0.0956 0.2795 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3079(5) 0.1989(5) 0.1723(3) 0.0704(19) Uani 1 1 d . . . . .
C17 C 0.5223(4) -0.0383(3) 0.2867(3) 0.0527(13) Uani 1 1 d . . . . .
C18 C 1.0031(6) 0.2768(4) 0.4883(4) 0.0678(16) Uani 1 1 d . . . . .
H18A H 0.9979 0.3087 0.5315 0.081 Uiso 1 1 calc R U . . .
C19 C 0.9421(4) 0.0555(3) 0.2093(3) 0.0476(12) Uani 1 1 d . . . . .
C20 C 0.5024(4) 0.2051(3) 0.3452(3) 0.0410(10) Uani 1 1 d . . . . .
C21 C 0.4129(4) 0.1865(3) 0.2193(3) 0.0434(11) Uani 1 1 d . . . . .
C22 C 0.5620(4) -0.0392(3) 0.3606(3) 0.0517(12) Uani 1 1 d . . . . .
H22A H 0.5220 -0.0637 0.3987 0.062 Uiso 1 1 calc R U . . .
C23 C 1.0897(4) 0.2001(3) 0.3969(3) 0.0478(12) Uani 1 1 d . . . . .
H23A H 1.1475 0.1758 0.3725 0.057 Uiso 1 1 calc R U . . .
C24 C 0.4941(4) 0.2354(3) 0.4238(3) 0.0440(11) Uani 1 1 d . U . . .
C25 C 0.3986(3) 0.2840(3) 0.4569(2) 0.0371(11) Uani 1 1 d . U . . .
H25A H 0.3347 0.3014 0.4324 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6631(4) -0.0035(3) 0.3810(3) 0.0443(11) Uani 1 1 d . . . . .
C27 C 0.9225(4) 0.1564(3) 0.3075(3) 0.0419(10) Uani 1 1 d . . . . .
C28 C 1.0972(5) 0.2461(5) 0.4638(4) 0.077(2) Uani 1 1 d . . . . .
H28A H 1.1635 0.2549 0.4896 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O2 2.404(4) . ?
Nd1 O4 2.404(4) . ?
Nd1 O3 2.405(3) . ?
Nd1 O9 2.423(3) . ?
Nd1 O1 2.434(4) . ?
Nd1 O7 2.449(3) . ?
Nd1 O8 2.456(3) . ?
Nd1 O6 2.473(3) . ?
S1 O4 1.503(4) . ?
S1 C12 1.770(6) . ?
S1 C6 1.776(8) . ?
S2 C9 1.629(7) . ?
S2 C24 1.668(5) . ?
S3 S3' 1.265(8) . ?
S3 O1 1.481(4) . ?
S3 C2 1.735(8) . ?
S3 C1 1.768(9) . ?
S3' O1 1.432(9) . ?
S3' C2 1.693(12) . ?
S3' C1 1.805(11) . ?
S4 C3 1.660(8) . ?
S4 C11 1.679(6) . ?
S5 C18 1.668(6) . ?
S5 C14 1.693(5) . ?
O2 C17 1.259(7) . ?
O3 C20 1.249(5) . ?
O6 C21 1.238(6) . ?
O7 C26 1.251(6) . ?
O8 C27 1.249(5) . ?
O9 C19 1.263(6) . ?
F9 C8 1.304(8) . ?
F3 C16 1.281(7) . ?
F2 C16 1.225(8) . ?
F5 C7 1.342(9) . ?
F6 C7 1.286(9) . ?
F4 C7 1.320(8) . ?
F8 C8 1.288(8) . ?
F1 C16 1.352(10) . ?
F7 C8 1.264(8) . ?
C3 C4 1.353(12) . ?
C4 C10 1.413(9) . ?
C5 C9 1.336(9) . ?
C5 C25 1.479(8) . ?
C7 C17 1.537(8) . ?
C8 C19 1.528(7) . ?
C10 C11 1.423(8) . ?
C11 C26 1.474(7) . ?
C13 C21 1.364(7) . ?
C13 C20 1.401(6) . ?
C14 C27 1.463(7) . ?
C14 C23 1.463(7) . ?
C15 C19 1.359(7) . ?
C15 C27 1.419(7) . ?
C16 C21 1.522(7) . ?
C17 C22 1.360(7) . ?
C18 C28 1.343(9) . ?
C20 C24 1.463(6) . ?
C22 C26 1.418(7) . ?
C23 C28 1.404(8) . ?
C24 C25 1.555(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Nd1 O4 145.79(13) . . ?
O2 Nd1 O3 93.34(14) . . ?
O4 Nd1 O3 90.51(14) . . ?
O2 Nd1 O9 101.56(13) . . ?
O4 Nd1 O9 96.78(14) . . ?
O3 Nd1 O9 140.44(11) . . ?
O2 Nd1 O1 77.94(15) . . ?
O4 Nd1 O1 80.35(15) . . ?
O3 Nd1 O1 146.76(12) . . ?
O9 Nd1 O1 72.70(12) . . ?
O2 Nd1 O7 69.01(12) . . ?
O4 Nd1 O7 143.88(13) . . ?
O3 Nd1 O7 73.75(13) . . ?
O9 Nd1 O7 77.80(12) . . ?
O1 Nd1 O7 129.57(14) . . ?
O2 Nd1 O8 139.09(12) . . ?
O4 Nd1 O8 74.49(13) . . ?
O3 Nd1 O8 74.67(11) . . ?
O9 Nd1 O8 70.08(11) . . ?
O1 Nd1 O8 131.56(13) . . ?
O7 Nd1 O8 70.08(12) . . ?
O2 Nd1 O6 74.05(14) . . ?
O4 Nd1 O6 75.50(14) . . ?
O3 Nd1 O6 69.82(11) . . ?
O9 Nd1 O6 149.54(11) . . ?
O1 Nd1 O6 76.94(12) . . ?
O7 Nd1 O6 125.45(12) . . ?
O8 Nd1 O6 132.63(12) . . ?
O4 S1 C12 106.7(3) . . ?
O4 S1 C6 106.2(3) . . ?
C12 S1 C6 97.6(4) . . ?
C9 S2 C24 94.8(3) . . ?
S3' S3 O1 62.3(4) . . ?
S3' S3 C2 66.6(6) . . ?
O1 S3 C2 109.4(4) . . ?
S3' S3 C1 70.9(6) . . ?
O1 S3 C1 106.0(4) . . ?
C2 S3 C1 99.2(4) . . ?
S3 S3' O1 66.3(4) . . ?
S3 S3' C2 70.1(5) . . ?
O1 S3' C2 114.3(6) . . ?
S3 S3' C1 67.7(6) . . ?
O1 S3' C1 106.4(7) . . ?
C2 S3' C1 99.4(6) . . ?
C3 S4 C11 92.5(4) . . ?
C18 S5 C14 93.3(3) . . ?
S3' O1 S3 51.5(4) . . ?
S3' O1 Nd1 139.6(4) . . ?
S3 O1 Nd1 137.1(2) . . ?
C17 O2 Nd1 130.3(3) . . ?
C20 O3 Nd1 140.1(3) . . ?
S1 O4 Nd1 152.1(2) . . ?
C21 O6 Nd1 133.7(3) . . ?
C26 O7 Nd1 131.2(3) . . ?
C27 O8 Nd1 137.2(3) . . ?
C19 O9 Nd1 134.4(3) . . ?
S3 C1 S3' 41.5(3) . . ?
S3' C2 S3 43.3(3) . . ?
C4 C3 S4 112.9(6) . . ?
C3 C4 C10 113.8(7) . . ?
C9 C5 C25 117.8(5) . . ?
F6 C7 F4 107.1(6) . . ?
F6 C7 F5 110.7(7) . . ?
F4 C7 F5 103.4(6) . . ?
F6 C7 C17 112.0(6) . . ?
F4 C7 C17 110.6(6) . . ?
F5 C7 C17 112.6(6) . . ?
F7 C8 F8 106.9(7) . . ?
F7 C8 F9 104.0(6) . . ?
F8 C8 F9 105.3(7) . . ?
F7 C8 C19 113.1(6) . . ?
F8 C8 C19 114.7(6) . . ?
F9 C8 C19 111.9(5) . . ?
C5 C9 S2 113.5(5) . . ?
C4 C10 C11 108.4(6) . . ?
C10 C11 C26 128.9(5) . . ?
C10 C11 S4 112.3(4) . . ?
C26 C11 S4 118.8(4) . . ?
C21 C13 C20 123.8(4) . . ?
C27 C14 C23 129.8(5) . . ?
C27 C14 S5 119.4(4) . . ?
C23 C14 S5 110.9(4) . . ?
C19 C15 C27 123.4(5) . . ?
F2 C16 F3 113.4(7) . . ?
F2 C16 F1 98.8(7) . . ?
F3 C16 F1 101.0(6) . . ?
F2 C16 C21 115.1(5) . . ?
F3 C16 C21 116.8(5) . . ?
F1 C16 C21 108.9(6) . . ?
O2 C17 C22 129.6(5) . . ?
O2 C17 C7 112.1(5) . . ?
C22 C17 C7 118.2(5) . . ?
C28 C18 S5 112.1(5) . . ?
O9 C19 C15 129.5(5) . . ?
O9 C19 C8 112.5(5) . . ?
C15 C19 C8 118.1(5) . . ?
O3 C20 C13 123.2(4) . . ?
O3 C20 C24 117.4(4) . . ?
C13 C20 C24 119.4(4) . . ?
O6 C21 C13 129.3(4) . . ?
O6 C21 C16 114.3(4) . . ?
C13 C21 C16 116.4(4) . . ?
C17 C22 C26 121.5(5) . . ?
C28 C23 C14 107.6(5) . . ?
C20 C24 C25 126.9(4) . . ?
C20 C24 S2 120.4(4) . . ?
C25 C24 S2 112.7(3) . . ?
C5 C25 C24 101.1(4) . . ?
O7 C26 C22 123.5(5) . . ?
O7 C26 C11 117.3(5) . . ?
C22 C26 C11 119.2(5) . . ?
O8 C27 C15 123.3(4) . . ?
O8 C27 C14 118.1(4) . . ?
C15 C27 C14 118.6(4) . . ?
C18 C28 C23 116.1(5) . . ?

_refine_diff_density_max         1.197
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1474662'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H54 F18 Nd2 O19 S10'
_chemical_formula_weight         1910.01

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'
Nd Nd -0.1943 3.0179 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.7938(5)
_cell_length_b                   28.2072(5)
_cell_length_c                   15.0963(4)
_cell_angle_alpha                90
_cell_angle_beta                 118.891(4)
_cell_angle_gamma                90
_cell_volume                     7379.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5933
_cell_measurement_theta_min      3.1686
_cell_measurement_theta_max      28.6478

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             3792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.782
_shelx_estimated_absorpt_T_min   0.717
_shelx_estimated_absorpt_T_max   0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_T_max  0.739
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16238
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0207
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.175
_diffrn_reflns_theta_max         28.711
_diffrn_reflns_theta_full        26.500
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8287
_reflns_number_gt                6708
_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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0279P)²+17.6361P] 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         8287
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_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
Nd1 Nd 0.24874(2) 0.10196(2) 0.48074(2) 0.02748(6) Uani 1 1 d . . . . .
C1 C 0.2674(3) 0.1763(2) 0.1980(3) 0.0672(13) Uani 1 1 d . . . . .
C2 C 0.4496(2) 0.15154(16) 1.0039(3) 0.0525(11) Uani 1 1 d . . . . .
H2A H 0.4620 0.1566 1.0709 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0883(2) 0.1228(2) 0.6381(3) 0.0605(12) Uani 1 1 d . . . . .
C4 C 0.1368(4) 0.25346(19) 0.3402(5) 0.111(3) Uani 1 1 d . . . . .
H4A H 0.0875 0.2688 0.3039 0.167 Uiso 1 1 calc R U . . .
H4B H 0.1750 0.2763 0.3815 0.167 Uiso 1 1 calc R U . . .
H4C H 0.1507 0.2398 0.2930 0.167 Uiso 1 1 calc R U . . .
C6 C 0.1555(3) -0.05566(16) 0.4555(3) 0.0597(12) Uani 1 1 d . . . . .
C7 C 0.43187(19) -0.01719(11) 0.6829(2) 0.0320(7) Uani 1 1 d . . . . .
C8 C 0.35411(19) 0.00008(12) 0.6088(2) 0.0327(7) Uani 1 1 d . . . . .
C9 C 0.3737(2) 0.15109(17) 0.9235(3) 0.0552(11) Uani 1 1 d . . . . .
H9A H 0.3305 0.1553 0.9317 0.066 Uiso 1 1 calc R U . . .
C10 C 0.1282(4) 0.24583(19) 0.5111(6) 0.115(3) Uani 1 1 d . . . . .
H10A H 0.0789 0.2612 0.4828 0.172 Uiso 1 1 calc R U . . .
H10B H 0.1358 0.2271 0.5684 0.172 Uiso 1 1 calc R U . . .
H10C H 0.1682 0.2693 0.5323 0.172 Uiso 1 1 calc R U . . .
C11 C 0.2184(2) -0.01763(13) 0.5006(3) 0.0396(8) Uani 1 1 d . . . . .
C12 C 0.2974(2) 0.15632(13) 0.3048(3) 0.0416(8) Uani 1 1 d . . . . .
C13 C 0.41150(19) 0.14133(11) 0.4673(2) 0.0336(7) Uani 1 1 d . . . . .
C14 C 0.49657(19) 0.14377(12) 0.5267(2) 0.0339(7) Uani 1 1 d . . . . .
C15 C 0.4046(3) 0.0105(3) 0.4081(5) 0.110(2) Uani 1 1 d . . . . .
H15A H 0.4329 0.0004 0.3748 0.166 Uiso 1 1 calc R U . . .
H15B H 0.4328 0.0350 0.4561 0.166 Uiso 1 1 calc R U . . .
H15C H 0.3973 -0.0159 0.4428 0.166 Uiso 1 1 calc R U . . .
C16 C 0.37024(18) 0.14383(12) 0.8317(2) 0.0349(7) Uani 1 1 d . . . . .
C17 C 0.30290(19) 0.13793(11) 0.7297(2) 0.0327(7) Uani 1 1 d . . . . .
C18 C 0.3765(2) 0.15186(13) 0.3633(3) 0.0408(8) Uani 1 1 d . . . . .
H18A H 0.4075 0.1559 0.3331 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4343(6) 0.2676(3) 0.1597(9) 0.188(5) Uani 1 1 d . . . . .
H19A H 0.3850 0.2781 0.1498 0.283 Uiso 1 1 calc R U . . .
H19B H 0.4652 0.2946 0.1634 0.283 Uiso 1 1 calc R U . . .
H19C H 0.4271 0.2478 0.1040 0.283 Uiso 1 1 calc R U . . .
C20 C 0.16389(19) 0.12382(13) 0.6342(3) 0.0369(8) Uani 1 1 d . . . . .
C21 C 0.2668(5) -0.02067(19) 0.2598(5) 0.108(2) Uani 1 1 d . . . . .
H21A H 0.2876 -0.0326 0.2184 0.162 Uiso 1 1 calc R U . . .
H21B H 0.2752 -0.0434 0.3113 0.162 Uiso 1 1 calc R U . . .
H21C H 0.2124 -0.0152 0.2185 0.162 Uiso 1 1 calc R U . . .
C22 C 0.4613(2) -0.06211(12) 0.7123(3) 0.0420(8) Uani 1 1 d . . . . .
H22A H 0.4327 -0.0896 0.6849 0.050 Uiso 1 1 calc R U . . .
C23 C 0.2288(2) 0.13781(13) 0.7212(3) 0.0402(8) Uani 1 1 d . . . . .
H23A H 0.2235 0.1475 0.7764 0.048 Uiso 1 1 calc R U . . .
C24 C 0.2941(2) -0.03263(12) 0.5575(3) 0.0404(8) Uani 1 1 d . . . . .
H24A H 0.3053 -0.0648 0.5617 0.048 Uiso 1 1 calc R U . . .
C25 C 0.0385(3) 0.0420(2) 0.1663(4) 0.0805(16) Uani 1 1 d . . . . .
H25A H 0.0292 0.0357 0.0988 0.121 Uiso 1 1 calc R U . . .
H25B H 0.0568 0.0136 0.2061 0.121 Uiso 1 1 calc R U . . .
H25C H -0.0085 0.0520 0.1642 0.121 Uiso 1 1 calc R U . . .
C26 C 0.0512(3) 0.1358(2) 0.1512(4) 0.0883(18) Uani 1 1 d . . . . .
H26A H 0.0410 0.1335 0.0824 0.132 Uiso 1 1 calc R U . . .
H26B H 0.0034 0.1352 0.1529 0.132 Uiso 1 1 calc R U . . .
H26C H 0.0778 0.1650 0.1801 0.132 Uiso 1 1 calc R U . . .
O1 O 0.24585(14) 0.14762(9) 0.32782(18) 0.0465(6) Uani 1 1 d . . . . .
O2 O 0.15718(14) 0.11073(10) 0.55125(19) 0.0459(6) Uani 1 1 d . . . . .
O3 O 0.31633(13) 0.13127(9) 0.65776(17) 0.0381(5) Uani 1 1 d . . . . .
O4 O 0.12101(14) 0.09537(9) 0.32770(17) 0.0421(6) Uani 1 1 d . . . . .
O5 O 0.37603(13) 0.13124(9) 0.51534(17) 0.0382(5) Uani 1 1 d . . . . .
O6 O 0.34690(13) 0.04443(8) 0.59962(17) 0.0385(5) Uani 1 1 d . . . . .
O7 O 0.20982(16) 0.18685(9) 0.4708(2) 0.0517(7) Uani 1 1 d . . . . .
O8 O 0.27526(16) 0.04725(10) 0.37802(19) 0.0498(7) Uani 1 1 d . . . . .
O9 O 0.19216(14) 0.02337(9) 0.4830(2) 0.0459(6) Uani 1 1 d . . . . .
O10 O 0.5000 0.18779(18) 0.2500 0.0890(16) Uani 1 2 d S T P . .
F1 F 0.1219(2) -0.06162(16) 0.5109(3) 0.1422(18) Uani 1 1 d . . . . .
F2 F 0.18177(18) -0.09829(10) 0.4482(3) 0.0987(11) Uani 1 1 d . . . . .
F3 F 0.1015(2) -0.04533(11) 0.3652(3) 0.1182(15) Uani 1 1 d . . . . .
F4 F 0.04143(16) 0.15771(13) 0.5826(2) 0.0947(11) Uani 1 1 d . . . . .
F5 F 0.0493(2) 0.08377(14) 0.6001(3) 0.1118(12) Uani 1 1 d . . . . .
F6 F 0.09553(16) 0.12889(17) 0.7290(2) 0.1118(13) Uani 1 1 d . . . . .
F7 F 0.2675(4) 0.22178(16) 0.1988(3) 0.180(3) Uani 1 1 d . . . . .
F8 F 0.1998(2) 0.1639(2) 0.1356(2) 0.176(3) Uani 1 1 d . . . . .
F9 F 0.3097(2) 0.16654(18) 0.1558(2) 0.1315(16) Uani 1 1 d . . . . .
S1 S 0.13150(6) 0.20832(4) 0.41809(11) 0.0659(3) Uani 1 1 d . . . . .
S2 S 0.31289(7) 0.03295(4) 0.31667(8) 0.0520(3) Uani 1 1 d . . . . .
S3 S 0.10932(5) 0.08749(4) 0.22156(7) 0.0464(2) Uani 1 1 d . . . . .
S4 S 0.5000 0.02545(4) 0.7500 0.0327(2) Uani 1 2 d S T P . .
S5 S 0.46080(5) 0.13652(3) 0.84435(6) 0.03505(18) Uani 1 1 d . . . . .
S6 S 0.4788(2) 0.23693(12) 0.2667(3) 0.0946(10) Uani 0.5 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O8 2.418(2) . ?
Nd1 O5 2.456(2) . ?
Nd1 O4 2.474(2) . ?
Nd1 O3 2.482(2) . ?
Nd1 O9 2.491(2) . ?
Nd1 O7 2.498(2) . ?
Nd1 O6 2.502(2) . ?
Nd1 O2 2.519(3) . ?
Nd1 O1 2.620(3) . ?
C1 F8 1.257(5) . ?
C1 F7 1.284(6) . ?
C1 F9 1.302(6) . ?
C1 C12 1.531(5) . ?
C2 C14 1.368(5) 2_656 ?
C2 C9 1.402(5) . ?
C3 F5 1.306(6) . ?
C3 F6 1.321(5) . ?
C3 F4 1.335(5) . ?
C3 C20 1.526(5) . ?
C4 S1 1.770(6) . ?
C6 F3 1.295(5) . ?
C6 F1 1.307(6) . ?
C6 F2 1.336(5) . ?
C6 C11 1.531(5) . ?
C7 C22 1.375(5) . ?
C7 C8 1.481(4) . ?
C7 S4 1.724(3) . ?
C8 O6 1.259(4) . ?
C8 C24 1.405(5) . ?
C9 C16 1.370(5) . ?
C10 S1 1.784(6) . ?
C11 O9 1.243(4) . ?
C11 C24 1.384(5) . ?
C12 O1 1.250(4) . ?
C12 C18 1.384(5) . ?
C13 O5 1.261(4) . ?
C13 C18 1.408(5) . ?
C13 C14 1.478(5) . ?
C14 C2 1.368(5) 2_656 ?
C14 S5 1.720(3) 2_656 ?
C15 S2 1.782(6) . ?
C16 C17 1.480(4) . ?
C16 S5 1.721(3) . ?
C17 O3 1.251(4) . ?
C17 C23 1.409(5) . ?
C19 S6 1.661(10) . ?
C20 O2 1.249(4) . ?
C20 C23 1.379(5) . ?
C21 S2 1.761(5) . ?
C22 C22 1.400(7) 2_656 ?
C25 S3 1.783(5) . ?
C26 S3 1.769(5) . ?
O4 S3 1.520(3) . ?
O7 S1 1.487(3) . ?
O8 S2 1.497(3) . ?
O10 S6 1.505(5) 2_655 ?
O10 S6 1.505(5) . ?
S4 C7 1.724(3) 2_656 ?
S5 C14 1.720(3) 2_656 ?
S6 S6 1.170(6) 2_655 ?
S6 C19 1.759(10) 2_655 ?

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
O8 Nd1 O5 80.37(9) . . ?
O8 Nd1 O4 78.09(9) . . ?
O5 Nd1 O4 134.78(8) . . ?
O8 Nd1 O3 137.05(8) . . ?
O5 Nd1 O3 72.25(8) . . ?
O4 Nd1 O3 143.77(8) . . ?
O8 Nd1 O9 71.29(9) . . ?
O5 Nd1 O9 135.90(8) . . ?
O4 Nd1 O9 71.49(8) . . ?
O3 Nd1 O9 107.08(8) . . ?
O8 Nd1 O7 136.84(9) . . ?
O5 Nd1 O7 86.87(9) . . ?
O4 Nd1 O7 82.50(8) . . ?
O3 Nd1 O7 74.67(9) . . ?
O9 Nd1 O7 136.58(9) . . ?
O8 Nd1 O6 73.27(8) . . ?
O5 Nd1 O6 72.79(8) . . ?
O4 Nd1 O6 135.25(8) . . ?
O3 Nd1 O6 67.41(8) . . ?
O9 Nd1 O6 67.14(8) . . ?
O7 Nd1 O6 140.81(8) . . ?
O8 Nd1 O2 139.21(9) . . ?
O5 Nd1 O2 138.67(8) . . ?
O4 Nd1 O2 77.45(8) . . ?
O3 Nd1 O2 68.64(8) . . ?
O9 Nd1 O2 70.22(9) . . ?
O7 Nd1 O2 70.56(9) . . ?
O6 Nd1 O2 103.21(8) . . ?
O8 Nd1 O1 70.60(9) . . ?
O5 Nd1 O1 66.77(8) . . ?
O4 Nd1 O1 68.69(8) . . ?
O3 Nd1 O1 123.78(8) . . ?
O9 Nd1 O1 129.12(8) . . ?
O7 Nd1 O1 66.48(9) . . ?
O6 Nd1 O1 129.03(8) . . ?
O2 Nd1 O1 127.61(8) . . ?
F8 C1 F7 106.3(5) . . ?
F8 C1 F9 106.2(5) . . ?
F7 C1 F9 102.5(5) . . ?
F8 C1 C12 114.7(4) . . ?
F7 C1 C12 111.1(4) . . ?
F9 C1 C12 115.1(4) . . ?
C14 C2 C9 113.0(3) 2_656 . ?
F5 C3 F6 108.1(4) . . ?
F5 C3 F4 105.2(4) . . ?
F6 C3 F4 104.4(4) . . ?
F5 C3 C20 112.5(4) . . ?
F6 C3 C20 114.9(3) . . ?
F4 C3 C20 111.0(4) . . ?
F3 C6 F1 106.6(5) . . ?
F3 C6 F2 105.8(4) . . ?
F1 C6 F2 106.0(4) . . ?
F3 C6 C11 113.0(4) . . ?
F1 C6 C11 111.2(4) . . ?
F2 C6 C11 113.7(4) . . ?
C22 C7 C8 132.1(3) . . ?
C22 C7 S4 111.4(3) . . ?
C8 C7 S4 116.5(2) . . ?
O6 C8 C24 124.8(3) . . ?
O6 C8 C7 115.5(3) . . ?
C24 C8 C7 119.6(3) . . ?
C16 C9 C2 112.7(3) . . ?
O9 C11 C24 129.2(3) . . ?
O9 C11 C6 113.0(3) . . ?
C24 C11 C6 117.7(3) . . ?
O1 C12 C18 129.0(3) . . ?
O1 C12 C1 114.3(3) . . ?
C18 C12 C1 116.6(3) . . ?
O5 C13 C18 125.3(3) . . ?
O5 C13 C14 116.7(3) . . ?
C18 C13 C14 117.9(3) . . ?
C2 C14 C13 130.4(3) 2_656 . ?
C2 C14 S5 111.4(3) 2_656 2_656 ?
C13 C14 S5 118.2(2) . 2_656 ?
C9 C16 C17 130.5(3) . . ?
C9 C16 S5 111.4(3) . . ?
C17 C16 S5 117.9(2) . . ?
O3 C17 C23 124.7(3) . . ?
O3 C17 C16 117.2(3) . . ?
C23 C17 C16 118.0(3) . . ?
C12 C18 C13 121.7(3) . . ?
O2 C20 C23 129.7(3) . . ?
O2 C20 C3 113.7(3) . . ?
C23 C20 C3 116.7(3) . . ?
C7 C22 C22 112.9(2) . 2_656 ?
C20 C23 C17 122.5(3) . . ?
C11 C24 C8 121.0(3) . . ?
C12 O1 Nd1 131.9(2) . . ?
C20 O2 Nd1 134.7(2) . . ?
C17 O3 Nd1 139.0(2) . . ?
S3 O4 Nd1 124.18(14) . . ?
C13 O5 Nd1 138.8(2) . . ?
C8 O6 Nd1 137.0(2) . . ?
S1 O7 Nd1 129.36(15) . . ?
S2 O8 Nd1 153.58(18) . . ?
C11 O9 Nd1 133.4(2) . . ?
S6 O10 S6 45.7(3) 2_655 . ?
O7 S1 C4 105.5(3) . . ?
O7 S1 C10 104.2(3) . . ?
C4 S1 C10 97.6(3) . . ?
O8 S2 C21 103.8(2) . . ?
O8 S2 C15 103.9(2) . . ?
C21 S2 C15 99.6(4) . . ?
O4 S3 C26 104.1(2) . . ?
O4 S3 C25 106.5(2) . . ?
C26 S3 C25 97.9(3) . . ?
C7 S4 C7 91.5(2) . 2_656 ?
C14 S5 C16 91.51(16) 2_656 . ?
S6 S6 O10 67.13(14) 2_655 . ?
S6 S6 C19 74.6(5) 2_655 . ?
O10 S6 C19 112.1(4) . . ?
S6 S6 C19 65.6(5) 2_655 2_655 ?
O10 S6 C19 107.0(4) . 2_655 ?
C19 S6 C19 104.8(7) . 2_655 ?

_refine_diff_density_max         0.958
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1474663'
_audit_update_record             
;
2016-05-26 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H54 F18 Nd2 O18 S12'
_chemical_formula_weight         2078.23

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'
S S 0.1246 0.1234 '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'
Nd Nd -0.1943 3.0179 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   41.621(4)
_cell_length_b                   11.9064(10)
_cell_length_c                   16.7402(15)
_cell_angle_alpha                90
_cell_angle_beta                 98.961(2)
_cell_angle_gamma                90
_cell_volume                     8194.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2814
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_F_000             4128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_exptl_absorpt_coefficient_mu    1.661
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.767
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29565
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.781
_diffrn_reflns_theta_max         28.252
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10117
_reflns_number_gt                5484
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
# The larger values for C21, C22, C21A and C22A might be owing to the larger thermal emotions as the terminis.
;
 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       'CrysAlis PRO (Agilent, 2011)'
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0907P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10117
_refine_ls_number_parameters     500
_refine_ls_number_restraints     93
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0673
_refine_ls_wR_factor_ref         0.1877
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.010
_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
Nd1 Nd 0.15640(2) 0.59367(4) 0.88680(2) 0.03936(14) Uani 1 1 d . . . . .
C1 C 0.10710(19) 0.3943(7) 0.7861(4) 0.0448(18) Uani 1 1 d . . . . .
C2 C 0.1210(2) 0.3002(7) 0.8312(5) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.1111 0.2303 0.8222 0.070 Uiso 1 1 calc R U . . .
C3 C 0.1486(2) 0.3094(7) 0.8878(5) 0.056(2) Uani 1 1 d . . . . .
C4 C 0.1419(2) 0.8253(9) 1.1028(6) 0.070(3) Uani 1 1 d . . . . .
C5 C 0.01775(16) 0.8916(6) 0.7497(5) 0.0434(18) Uani 1 1 d . . . . .
C6 C 0.10086(19) 0.6940(7) 1.0313(5) 0.0500(19) Uani 1 1 d . . . . .
H6A H 0.0860 0.7302 1.0585 0.060 Uiso 1 1 calc R U . . .
C7 C 0.07558(18) 0.3855(6) 0.7354(4) 0.0433(18) Uani 1 1 d . . . . .
C8 C 0.0682(2) 0.9598(7) 0.7348(6) 0.064(3) Uani 1 1 d . . . . .
H8A H 0.0831 1.0119 0.7212 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0240(2) 0.3351(7) 0.6760(5) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.0064 0.2871 0.6621 0.064 Uiso 1 1 calc R U . . .
C10 C -0.00051(18) 0.6120(7) 0.9300(5) 0.050(2) Uani 1 1 d . . . . .
H10A H -0.0201 0.6491 0.9307 0.060 Uiso 1 1 calc R U . . .
C11 C 0.02375(19) 0.4456(7) 0.6537(4) 0.0459(18) Uani 1 1 d . . . . .
C12 C 0.00185(18) 0.5105(6) 0.8912(4) 0.0443(18) Uani 1 1 d . . . . .
C13 C 0.02938(17) 0.6535(7) 0.9680(4) 0.0452(18) Uani 1 1 d . . . . .
H13A H 0.0315 0.7201 0.9973 0.054 Uiso 1 1 calc R U . . .
C14 C 0.16784(18) 0.8412(7) 0.7968(5) 0.052(2) Uani 1 1 d . . . . .
C15 C 0.07667(17) 0.8574(6) 0.7667(5) 0.0429(17) Uani 1 1 d . . . . .
C16 C 0.1940(2) 0.9031(10) 0.7609(10) 0.096(4) Uani 1 1 d . . . . .
C17 C 0.0535(2) 0.3017(7) 0.7218(5) 0.053(2) Uani 1 1 d . . . . .
H17A H 0.0575 0.2289 0.7409 0.063 Uiso 1 1 calc R U . . .
C18 C 0.08979(18) 0.6046(6) 0.9788(4) 0.0413(16) Uani 1 1 d . . . . .
C19 C 0.05507(17) 0.5868(6) 0.9581(4) 0.0406(16) Uani 1 1 d . . . . .
C20 C 0.10949(16) 0.8097(6) 0.7909(4) 0.0400(16) Uani 1 1 d . . . . .
C21 C 0.2589(5) 0.6594(18) 0.8782(19) 0.317(18) Uani 1 1 d D U . . .
H21A H 0.2782 0.6356 0.8583 0.475 Uiso 1 1 calc R U . . .
H21B H 0.2436 0.6889 0.8343 0.475 Uiso 1 1 calc R U . . .
H21C H 0.2643 0.7168 0.9184 0.475 Uiso 1 1 calc R U . . .
C22 C 0.2723(5) 0.561(2) 0.9944(11) 0.288(13) Uani 1 1 d D U . . .
H22A H 0.2925 0.5420 0.9763 0.432 Uiso 1 1 calc R U . . .
H22B H 0.2735 0.6357 1.0155 0.432 Uiso 1 1 calc R U . . .
H22C H 0.2685 0.5091 1.0360 0.432 Uiso 1 1 calc R U . . .
C23 C 0.03409(19) 0.9795(7) 0.7245(7) 0.069(3) Uani 1 1 d . . . . .
H23A H 0.0242 1.0452 0.7029 0.083 Uiso 1 1 calc R U . . .
C24 C 0.13601(18) 0.8663(7) 0.7658(6) 0.057(2) Uani 1 1 d . . . . .
H24A H 0.1319 0.9225 0.7269 0.069 Uiso 1 1 calc R U . . .
C25 C 0.13227(19) 0.7296(7) 1.0440(5) 0.0504(19) Uani 1 1 d . . . . .
C26 C 0.1631(3) 0.2026(10) 0.9272(8) 0.098(4) Uani 1 1 d . . . . .
C27 C 0.1479(3) 0.5865(11) 0.6275(7) 0.113(4) Uani 1 1 d . . . . .
H27A H 0.1409 0.5493 0.5769 0.170 Uiso 1 1 calc R U . . .
H27B H 0.1293 0.6052 0.6522 0.170 Uiso 1 1 calc R U . . .
H27C H 0.1594 0.6539 0.6183 0.170 Uiso 1 1 calc R U . . .
C28 C 0.2063(4) 0.503(3) 0.6451(11) 0.286(17) Uani 1 1 d . . . . .
H28A H 0.2019 0.4654 0.5937 0.429 Uiso 1 1 calc R U . . .
H28B H 0.2122 0.5795 0.6371 0.429 Uiso 1 1 calc R U . . .
H28C H 0.2239 0.4655 0.6787 0.429 Uiso 1 1 calc R U . . .
C29 C 0.0762(4) 1.1832(13) 1.0195(10) 0.159(7) Uani 1 1 d . . . . .
H29A H 0.0798 1.2605 1.0070 0.238 Uiso 1 1 d R U . A .
H29B H 0.0642 1.1791 1.0640 0.238 Uiso 1 1 d R U . . .
H29C H 0.0968 1.1461 1.0338 0.238 Uiso 1 1 d R U . . .
C30 C 0.0519(5) 0.9789(12) 0.9758(12) 0.207(10) Uani 1 1 d . . . . .
H30A H 0.0399 0.9337 0.9339 0.310 Uiso 1 1 d R U . A .
H30B H 0.0731 0.9474 0.9915 0.310 Uiso 1 1 d R U . . .
H30C H 0.0406 0.9804 1.0217 0.310 Uiso 1 1 d R U . . .
O1 O 0.16413(14) 0.3941(5) 0.9136(3) 0.0575(15) Uani 1 1 d . . . . .
O2 O 0.11192(11) 0.7217(4) 0.8310(3) 0.0493(13) Uani 1 1 d . . . . .
O3 O 0.21240(13) 0.5818(5) 0.9511(4) 0.0643(16) Uani 1 1 d . . . . .
O4 O 0.10877(11) 0.5404(4) 0.9491(3) 0.0427(11) Uani 1 1 d . . . . .
O5 O 0.12080(13) 0.4886(4) 0.7884(3) 0.0494(13) Uani 1 1 d . . . . .
O6 O 0.17852(12) 0.7694(5) 0.8477(3) 0.0578(14) Uani 1 1 d . . . . .
O7 O 0.15639(12) 0.6937(5) 1.0120(3) 0.0546(14) Uani 1 1 d . . . . .
O8 O 0.18352(16) 0.5605(7) 0.7692(4) 0.088(2) Uani 1 1 d . . . . .
O9 O 0.0200(3) 1.1502(9) 0.9298(9) 0.191(5) Uani 1 1 d . U . . .
F1 F 0.1923(2) 0.1854(7) 0.9110(7) 0.172(4) Uani 1 1 d . U . . .
F2 F 0.1655(3) 0.2018(6) 1.0029(5) 0.169(4) Uani 1 1 d . U . . .
F3 F 0.1474(3) 0.1083(5) 0.9014(6) 0.152(4) Uani 1 1 d . U . . .
F4 F 0.16639(18) 0.8024(6) 1.1574(4) 0.122(3) Uani 1 1 d . U . . .
F5 F 0.11874(16) 0.8578(6) 1.1432(4) 0.116(3) Uani 1 1 d . U . . .
F6 F 0.1508(2) 0.9154(5) 1.0646(5) 0.125(3) Uani 1 1 d . U . . .
F7 F 0.2119(3) 0.9592(12) 0.8169(9) 0.245(8) Uani 1 1 d . U . . .
F8 F 0.18583(19) 0.9742(13) 0.7120(10) 0.298(10) Uani 1 1 d . U . . .
F9 F 0.2157(3) 0.8461(9) 0.7427(9) 0.213(6) Uani 1 1 d . U . . .
S1 S 0.04299(4) 0.78345(16) 0.78368(13) 0.0460(5) Uani 1 1 d . . . . .
S2 S 0.04192(5) 0.46915(17) 0.90029(12) 0.0476(5) Uani 1 1 d . . . . .
S3 S 0.06019(5) 0.50835(16) 0.68991(12) 0.0469(5) Uani 1 1 d . . . . .
S4 S 0.17297(8) 0.4993(3) 0.69005(18) 0.1016(11) Uani 1 1 d . . . . .
S5 S 0.24261(9) 0.5521(5) 0.9186(4) 0.163(2) Uani 1 1 d D U . . .
S6 S 0.05500(17) 1.1203(5) 0.9390(4) 0.1219(19) Uani 0.706(6) 1 d . U P A 1
S6' S 0.0366(4) 1.1089(11) 0.9989(9) 0.1219(19) Uani 0.294(6) 1 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
Nd1 O5 2.390(5) . ?
Nd1 O7 2.410(5) . ?
Nd1 O3 2.414(5) . ?
Nd1 O6 2.417(5) . ?
Nd1 O1 2.430(6) . ?
Nd1 O8 2.449(6) . ?
Nd1 O4 2.463(5) . ?
Nd1 O2 2.467(5) . ?
C1 O5 1.256(9) . ?
C1 C2 1.424(11) . ?
C1 C7 1.451(10) . ?
C2 C3 1.376(11) . ?
C3 O1 1.238(10) . ?
C3 C26 1.513(13) . ?
C4 F4 1.289(11) . ?
C4 F5 1.317(10) . ?
C4 F6 1.332(12) . ?
C4 C25 1.518(12) . ?
C5 C23 1.352(11) . ?
C5 C5 1.479(13) 2_556 ?
C5 S1 1.703(7) . ?
C6 C25 1.359(10) . ?
C6 C18 1.411(10) . ?
C7 C17 1.351(10) . ?
C7 S3 1.726(7) . ?
C8 C15 1.356(11) . ?
C8 C23 1.421(11) . ?
C9 C11 1.366(11) . ?
C9 C17 1.400(11) . ?
C10 C12 1.382(10) . ?
C10 C13 1.397(10) . ?
C11 C12 1.432(10) 2_556 ?
C11 S3 1.715(8) . ?
C12 C11 1.432(11) 2_556 ?
C12 S2 1.723(8) . ?
C13 C19 1.362(10) . ?
C14 O6 1.240(9) . ?
C14 C24 1.378(10) . ?
C14 C16 1.514(12) . ?
C15 C20 1.477(9) . ?
C15 S1 1.716(7) . ?
C16 F8 1.191(12) . ?
C16 F9 1.208(13) . ?
C16 F7 1.291(17) . ?
C18 O4 1.256(8) . ?
C18 C19 1.448(10) . ?
C19 S2 1.742(7) . ?
C20 O2 1.240(8) . ?
C20 C24 1.413(10) . ?
C21 S5 1.640(14) . ?
C22 S5 1.631(16) . ?
C25 O7 1.284(9) . ?
C26 F2 1.256(14) . ?
C26 F1 1.304(15) . ?
C26 F3 1.336(14) . ?
C27 S4 1.709(13) . ?
C28 S4 1.679(16) . ?
C29 S6 1.668(16) . ?
C29 S6' 1.85(2) . ?
C30 S6' 1.74(2) . ?
C30 S6 1.804(17) . ?
O3 S5 1.489(7) . ?
O8 S4 1.516(6) . ?
O9 S6' 1.344(15) . ?
O9 S6 1.483(13) . ?

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 Nd1 O7 140.67(18) . . ?
O5 Nd1 O3 136.75(19) . . ?
O7 Nd1 O3 76.84(19) . . ?
O5 Nd1 O6 119.22(18) . . ?
O7 Nd1 O6 81.91(19) . . ?
O3 Nd1 O6 77.84(19) . . ?
O5 Nd1 O1 70.44(18) . . ?
O7 Nd1 O1 109.93(19) . . ?
O3 Nd1 O1 76.7(2) . . ?
O6 Nd1 O1 148.36(19) . . ?
O5 Nd1 O8 71.1(2) . . ?
O7 Nd1 O8 147.3(2) . . ?
O3 Nd1 O8 79.3(2) . . ?
O6 Nd1 O8 71.3(2) . . ?
O1 Nd1 O8 85.8(2) . . ?
O5 Nd1 O4 72.74(17) . . ?
O7 Nd1 O4 69.50(17) . . ?
O3 Nd1 O4 125.52(18) . . ?
O6 Nd1 O4 134.70(17) . . ?
O1 Nd1 O4 76.24(18) . . ?
O8 Nd1 O4 143.2(2) . . ?
O5 Nd1 O2 73.41(17) . . ?
O7 Nd1 O2 85.52(18) . . ?
O3 Nd1 O2 145.13(19) . . ?
O6 Nd1 O2 69.98(16) . . ?
O1 Nd1 O2 138.07(18) . . ?
O8 Nd1 O2 102.0(2) . . ?
O4 Nd1 O2 73.34(16) . . ?
O5 C1 C2 122.8(7) . . ?
O5 C1 C7 116.6(7) . . ?
C2 C1 C7 120.6(7) . . ?
C3 C2 C1 122.0(8) . . ?
O1 C3 C2 129.7(8) . . ?
O1 C3 C26 112.5(8) . . ?
C2 C3 C26 117.7(9) . . ?
F4 C4 F5 105.0(9) . . ?
F4 C4 F6 105.1(9) . . ?
F5 C4 F6 107.0(9) . . ?
F4 C4 C25 113.6(8) . . ?
F5 C4 C25 114.4(8) . . ?
F6 C4 C25 110.9(8) . . ?
C23 C5 C5 123.6(5) . 2_556 ?
C23 C5 S1 112.1(5) . . ?
C5 C5 S1 124.2(4) 2_556 . ?
C25 C6 C18 123.1(7) . . ?
C17 C7 C1 132.9(7) . . ?
C17 C7 S3 110.8(6) . . ?
C1 C7 S3 115.9(6) . . ?
C15 C8 C23 113.0(7) . . ?
C11 C9 C17 113.1(7) . . ?
C12 C10 C13 113.6(7) . . ?
C9 C11 C12 129.6(7) . 2_556 ?
C9 C11 S3 110.7(6) . . ?
C12 C11 S3 119.7(6) 2_556 . ?
C10 C12 C11 128.1(7) . 2_556 ?
C10 C12 S2 110.3(6) . . ?
C11 C12 S2 121.5(6) 2_556 . ?
C19 C13 C10 113.5(7) . . ?
O6 C14 C24 129.0(7) . . ?
O6 C14 C16 113.9(7) . . ?
C24 C14 C16 116.9(8) . . ?
C8 C15 C20 128.9(7) . . ?
C8 C15 S1 110.9(6) . . ?
C20 C15 S1 120.1(5) . . ?
F8 C16 F9 111.7(15) . . ?
F8 C16 F7 101.7(14) . . ?
F9 C16 F7 95.9(12) . . ?
F8 C16 C14 118.3(9) . . ?
F9 C16 C14 116.2(10) . . ?
F7 C16 C14 109.5(13) . . ?
C7 C17 C9 113.4(7) . . ?
O4 C18 C6 122.7(7) . . ?
O4 C18 C19 118.9(7) . . ?
C6 C18 C19 118.4(7) . . ?
C13 C19 C18 131.2(7) . . ?
C13 C19 S2 110.6(6) . . ?
C18 C19 S2 117.8(5) . . ?
O2 C20 C24 124.3(7) . . ?
O2 C20 C15 117.9(6) . . ?
C24 C20 C15 117.8(7) . . ?
C5 C23 C8 112.0(7) . . ?
C14 C24 C20 122.2(7) . . ?
O7 C25 C6 128.8(7) . . ?
O7 C25 C4 112.2(7) . . ?
C6 C25 C4 119.0(7) . . ?
F2 C26 F1 106.1(12) . . ?
F2 C26 F3 106.1(13) . . ?
F1 C26 F3 103.1(11) . . ?
F2 C26 C3 114.2(10) . . ?
F1 C26 C3 111.2(12) . . ?
F3 C26 C3 115.1(10) . . ?
C3 O1 Nd1 133.3(5) . . ?
C20 O2 Nd1 136.1(5) . . ?
S5 O3 Nd1 131.5(4) . . ?
C18 O4 Nd1 127.4(5) . . ?
C1 O5 Nd1 135.9(5) . . ?
C14 O6 Nd1 132.2(5) . . ?
C25 O7 Nd1 129.4(5) . . ?
S4 O8 Nd1 132.3(4) . . ?
C5 S1 C15 92.0(3) . . ?
C12 S2 C19 92.0(4) . . ?
C11 S3 C7 91.9(4) . . ?
O8 S4 C28 103.5(7) . . ?
O8 S4 C27 108.0(6) . . ?
C28 S4 C27 100.3(11) . . ?
O3 S5 C22 106.4(11) . . ?
O3 S5 C21 113.0(10) . . ?
C22 S5 C21 87.8(13) . . ?
O9 S6 C29 111.3(9) . . ?
O9 S6 C30 97.9(9) . . ?
C29 S6 C30 101.6(8) . . ?
O9 S6' C30 106.9(12) . . ?
O9 S6' C29 107.9(12) . . ?
C30 S6' C29 97.0(12) . . ?

_refine_diff_density_max         1.815
_refine_diff_density_min         -1.250
_refine_diff_density_rms         0.134

