# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 1833702'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
#compound 1

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H52 F24 O34 S8 Sm4, C4 H8 O'
_chemical_formula_sum            'C36 H60 F24 O35 S8 Sm4'
_chemical_formula_weight         2366.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   14.473
_cell_length_b                   14.473(3)
_cell_length_c                   17.246(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3612.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    3454
_cell_measurement_theta_min      2.7497
_cell_measurement_theta_max      28.1787

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.176
_exptl_crystal_F_000             2296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.581
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7487
_diffrn_reflns_av_unetI/netI     0.2031
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.147
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.588
_diffrn_measured_fraction_theta_full 0.571
_diffrn_reflns_Laue_measured_fraction_max 0.588
_diffrn_reflns_Laue_measured_fraction_full 0.571
_diffrn_reflns_point_group_measured_fraction_max 0.588
_diffrn_reflns_point_group_measured_fraction_full 0.571
_reflns_number_total             4340
_reflns_number_gt                2481
_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.

Low completion is due to a pseudo tetragonal unit cell although the crystal is not. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-97(Sheldrick,1990)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] 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         4340
_refine_ls_number_parameters     498
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0923
_refine_ls_goodness_of_fit_ref   0.737
_refine_ls_restrained_S_all      0.734
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.38571(4) 0.03908(4) 0.49763(3) 0.01903(17) Uani 1 1 d . . . . .
Sm2 Sm 0.58633(5) 0.21709(4) 0.57594(3) 0.02070(17) Uani 1 1 d . . . . .
S1 S 0.4064(2) 0.2877(2) 0.44155(14) 0.0265(7) Uani 1 1 d . . . . .
S2 S 0.5052(2) -0.0288(2) 0.32478(13) 0.0234(7) Uani 1 1 d . . . . .
S3 S 0.2349(2) -0.0454(2) 0.35768(14) 0.0258(7) Uani 1 1 d . . . . .
S4 S 0.2748(3) -0.1609(2) 0.59039(15) 0.0278(7) Uani 1 1 d . . . . .
F1 F 0.5181(6) 0.2416(6) 0.3295(4) 0.049(2) Uani 1 1 d . . . . .
F2 F 0.3816(6) 0.2727(6) 0.2942(4) 0.054(2) Uani 1 1 d . . . . .
F3 F 0.4760(6) 0.3803(6) 0.3276(4) 0.057(2) Uani 1 1 d . . . . .
F4 F 0.4519(6) 0.0023(6) 0.1848(4) 0.051(2) Uani 1 1 d . . . . .
F5 F 0.5595(7) 0.0916(6) 0.2208(3) 0.054(2) Uani 1 1 d . . . . .
F6 F 0.5903(7) -0.0475(6) 0.1926(3) 0.059(3) Uani 1 1 d . . . . .
F7 F 0.0896(5) -0.0505(6) 0.4513(4) 0.044(2) Uani 1 1 d . . . . .
F8 F 0.0858(6) -0.1441(6) 0.3545(4) 0.054(2) Uani 1 1 d . . . . .
F9 F 0.0641(6) 0.0034(6) 0.3397(4) 0.052(2) Uani 1 1 d . . . . .
F10 F 0.1507(6) -0.2857(6) 0.6199(4) 0.060(3) Uani 1 1 d . . . . .
F11 F 0.0935(7) -0.1506(7) 0.6059(5) 0.066(3) Uani 1 1 d . . . . .
F12 F 0.1438(6) -0.2312(6) 0.5056(3) 0.052(2) Uani 1 1 d . . . . .
O1 O 0.4867(6) 0.3039(6) 0.4875(4) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.3377(7) 0.3599(7) 0.4491(4) 0.046(3) Uani 1 1 d . . . . .
O3 O 0.3699(6) 0.1958(5) 0.4464(4) 0.030(2) Uani 1 1 d . . . . .
O4 O 0.4687(6) -0.1211(5) 0.3140(4) 0.027(2) Uani 1 1 d . . . . .
O5 O 0.4412(7) 0.0390(5) 0.3545(4) 0.034(2) Uani 1 1 d . . . . .
O6 O 0.4052(6) 0.0269(5) 0.6396(4) 0.0245(18) Uani 1 1 d . . . . .
O7 O 0.2793(6) -0.1286(6) 0.3903(4) 0.031(2) Uani 1 1 d . . . . .
O8 O 0.2566(5) 0.0356(6) 0.4031(4) 0.0256(18) Uani 1 1 d . . . . .
O9 O 0.2421(6) -0.0360(6) 0.2764(4) 0.035(2) Uani 1 1 d . . . . .
O10 O 0.3296(6) -0.2242(6) 0.5478(4) 0.032(2) Uani 1 1 d . . . . .
O11 O 0.2839(7) -0.1580(6) 0.6721(4) 0.036(2) Uani 1 1 d . . . . .
O12 O 0.2707(6) -0.0709(6) 0.5525(4) 0.034(2) Uani 1 1 d . . . . .
O13 O 0.5312(5) 0.0902(5) 0.5221(3) 0.0211(18) Uani 1 1 d . . . . .
O14 O 0.4719(6) 0.3107(6) 0.6501(4) 0.033(2) Uani 1 1 d . . . . .
O15 O 0.2520(6) 0.1241(6) 0.5680(4) 0.033(2) Uani 1 1 d . . . . .
O16 O 0.6753(6) 0.3655(6) 0.5604(4) 0.033(2) Uani 1 1 d . . . . .
O17 O 0.6579(6) 0.2907(6) 0.6970(4) 0.033(2) Uani 1 1 d . . . . .
C1 C 0.4471(10) 0.2967(9) 0.3433(6) 0.029(3) Uani 1 1 d . . . . .
C2 C 0.5286(10) 0.0042(10) 0.2257(6) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.1119(10) -0.0609(10) 0.3758(6) 0.037(3) Uani 1 1 d . . . . .
C4 C 0.1571(11) -0.2111(10) 0.5802(7) 0.039(3) Uani 1 1 d . . . . .
C5 C 0.3764(9) 0.2809(10) 0.6640(7) 0.037(3) Uani 1 1 d . . . . .
H5A H 0.370616 0.250037 0.715024 0.045 Uiso 1 1 calc R U . . .
H5B H 0.355258 0.238049 0.623010 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3225(10) 0.3686(9) 0.6623(6) 0.035(3) Uani 1 1 d . . . . .
H6A H 0.267210 0.364236 0.695914 0.043 Uiso 1 1 calc R U . . .
H6B H 0.302772 0.383701 0.608870 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3898(8) 0.4404(9) 0.6930(7) 0.031(3) Uani 1 1 d . . . . .
H7A H 0.373100 0.503376 0.675483 0.037 Uiso 1 1 calc R U . . .
H7B H 0.392952 0.439374 0.750369 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4764(9) 0.4096(9) 0.6583(7) 0.035(3) Uani 1 1 d . . . . .
H8A H 0.485065 0.439009 0.607000 0.042 Uiso 1 1 calc R U . . .
H8B H 0.529112 0.426970 0.691905 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2112(11) 0.0980(10) 0.6410(7) 0.053(5) Uani 1 1 d . . . . .
H9A H 0.258976 0.094822 0.682020 0.064 Uiso 1 1 calc R U . . .
H9B H 0.180981 0.036878 0.636741 0.064 Uiso 1 1 calc R U . . .
C10 C 0.1409(13) 0.1716(16) 0.6600(10) 0.081(7) Uani 1 1 d . . . . .
H10A H 0.085330 0.144649 0.684583 0.098 Uiso 1 1 calc R U . . .
H10B H 0.167309 0.219218 0.694739 0.098 Uiso 1 1 calc R U . . .
C11 C 0.1199(12) 0.2090(15) 0.5861(9) 0.083(7) Uani 1 1 d . . . . .
H11A H 0.121787 0.277287 0.588750 0.099 Uiso 1 1 calc R U . . .
H11B H 0.056690 0.190323 0.570805 0.099 Uiso 1 1 calc R U . . .
C12 C 0.1850(12) 0.1772(11) 0.5286(8) 0.052(4) Uani 1 1 d . . . . .
H12A H 0.153164 0.139016 0.489080 0.063 Uiso 1 1 calc R U . . .
H12B H 0.214406 0.230351 0.502251 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6718(10) 0.4236(9) 0.4937(6) 0.041(4) Uani 1 1 d . . . . .
H13A H 0.644512 0.483258 0.507897 0.061 Uiso 1 1 calc R U . . .
H13B H 0.633903 0.394194 0.453629 0.061 Uiso 1 1 calc R U . . .
H13C H 0.734463 0.433346 0.473866 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7277(10) 0.4060(9) 0.6207(6) 0.036(3) Uani 1 1 d . . . . .
H14A H 0.693430 0.458639 0.643492 0.043 Uiso 1 1 calc R U . . .
H14B H 0.787088 0.429439 0.600052 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7452(10) 0.3352(9) 0.6807(7) 0.036(3) Uani 1 1 d . . . . .
H15A H 0.790638 0.289394 0.661758 0.044 Uiso 1 1 calc R U . . .
H15B H 0.770014 0.364366 0.728299 0.044 Uiso 1 1 calc R U . . .
C16 C 0.6531(10) 0.2564(10) 0.7760(5) 0.039(4) Uani 1 1 d . . . . .
H16A H 0.697591 0.205975 0.782715 0.058 Uiso 1 1 calc R U . . .
H16B H 0.590593 0.233495 0.786553 0.058 Uiso 1 1 calc R U . . .
H16C H 0.667814 0.306506 0.812189 0.058 Uiso 1 1 calc R U . . .
O18 O 0.404(2) 0.035(5) -0.0053(17) 0.311(3) Uani 0.5 1 d G U P A -1
C17 C 0.417(3) -0.062(5) -0.001(2) 0.311(3) Uani 0.5 1 d G U P A -1
H17A H 0.392024 -0.085865 0.049235 0.373 Uiso 0.5 1 calc R U P A -1
H17B H 0.383321 -0.093427 -0.043396 0.373 Uiso 0.5 1 calc R U P A -1
C18 C 0.513(3) -0.081(6) -0.006(3) 0.311(3) Uani 0.5 1 d G U P A -1
H18A H 0.534305 -0.112940 0.041378 0.373 Uiso 0.5 1 calc R U P A -1
H18B H 0.525603 -0.120501 -0.051254 0.373 Uiso 0.5 1 calc R U P A -1
C19 C 0.5594(19) 0.005(7) -0.014(3) 0.311(3) Uani 0.5 1 d G U P A -1
H19A H 0.594574 0.006414 -0.063113 0.373 Uiso 0.5 1 calc R U P A -1
H19B H 0.603276 0.013976 0.029518 0.373 Uiso 0.5 1 calc R U P A -1
C20 C 0.492(3) 0.077(6) -0.014(3) 0.311(3) Uani 0.5 1 d G U P A -1
H20A H 0.503621 0.119488 0.030045 0.373 Uiso 0.5 1 calc R U P A -1
H20B H 0.494919 0.111926 -0.062586 0.373 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O13 2.250(8) 3_656 ?
Sm1 O13 2.271(7) . ?
Sm1 O3 2.444(7) . ?
Sm1 O6 2.471(7) . ?
Sm1 O8 2.480(7) . ?
Sm1 O12 2.490(8) . ?
Sm1 O15 2.594(8) . ?
Sm1 O5 2.596(7) . ?
Sm1 Sm1 3.4973(12) 3_656 ?
Sm1 Sm2 3.9395(11) 3_656 ?
Sm2 O13 2.207(7) . ?
Sm2 O7 2.400(8) 3_656 ?
Sm2 O1 2.447(7) . ?
Sm2 O10 2.458(7) 3_656 ?
Sm2 O4 2.484(7) 3_656 ?
Sm2 O14 2.493(9) . ?
Sm2 O16 2.520(9) . ?
Sm2 O17 2.563(8) . ?
S1 O1 1.425(9) . ?
S1 O3 1.434(8) . ?
S1 O2 1.448(10) . ?
S1 C1 1.799(11) . ?
S2 O6 1.435(8) 3_656 ?
S2 O5 1.444(8) . ?
S2 O4 1.449(8) . ?
S2 C2 1.805(11) . ?
S3 O9 1.412(7) . ?
S3 O8 1.444(8) . ?
S3 O7 1.476(8) . ?
S3 C3 1.822(15) . ?
S4 O11 1.415(7) . ?
S4 O10 1.418(9) . ?
S4 O12 1.458(8) . ?
S4 C4 1.860(15) . ?
F1 C1 1.322(16) . ?
F2 C1 1.318(13) . ?
F3 C1 1.308(15) . ?
F4 C2 1.315(15) . ?
F5 C2 1.345(15) . ?
F6 C2 1.299(15) . ?
F7 C3 1.348(12) . ?
F8 C3 1.314(15) . ?
F9 C3 1.316(15) . ?
F10 C4 1.280(15) . ?
F11 C4 1.346(17) . ?
F12 C4 1.334(13) . ?
O14 C8 1.441(14) . ?
O14 C5 1.467(16) . ?
O15 C12 1.412(16) . ?
O15 C9 1.442(14) . ?
O16 C14 1.415(13) . ?
O16 C13 1.425(12) . ?
O17 C15 1.446(16) . ?
O17 C16 1.452(11) . ?
C5 C6 1.489(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.520(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.458(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.51(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.42(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.44(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.478(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O18 C20 1.4200 . ?
O18 C17 1.4200 . ?
C17 C18 1.4200 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.4200 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.4200 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

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
O13 Sm1 O13 78.7(3) 3_656 . ?
O13 Sm1 O3 140.1(2) 3_656 . ?
O13 Sm1 O3 81.5(3) . . ?
O13 Sm1 O6 91.7(2) 3_656 . ?
O13 Sm1 O6 74.5(2) . . ?
O3 Sm1 O6 115.8(2) . . ?
O13 Sm1 O8 106.6(3) 3_656 . ?
O13 Sm1 O8 145.8(2) . . ?
O3 Sm1 O8 73.2(3) . . ?
O6 Sm1 O8 137.4(3) . . ?
O13 Sm1 O12 83.3(3) 3_656 . ?
O13 Sm1 O12 139.2(2) . . ?
O3 Sm1 O12 131.9(3) . . ?
O6 Sm1 O12 69.8(2) . . ?
O8 Sm1 O12 74.5(2) . . ?
O13 Sm1 O15 149.7(3) 3_656 . ?
O13 Sm1 O15 116.7(3) . . ?
O3 Sm1 O15 70.1(3) . . ?
O6 Sm1 O15 69.9(3) . . ?
O8 Sm1 O15 75.8(3) . . ?
O12 Sm1 O15 68.1(3) . . ?
O13 Sm1 O5 72.0(2) 3_656 . ?
O13 Sm1 O5 83.7(3) . . ?
O3 Sm1 O5 71.7(2) . . ?
O6 Sm1 O5 155.1(3) . . ?
O8 Sm1 O5 66.9(3) . . ?
O12 Sm1 O5 124.6(3) . . ?
O15 Sm1 O5 132.5(3) . . ?
O13 Sm1 Sm1 39.55(18) 3_656 3_656 ?
O13 Sm1 Sm1 39.1(2) . 3_656 ?
O3 Sm1 Sm1 113.4(2) . 3_656 ?
O6 Sm1 Sm1 81.12(19) . 3_656 ?
O8 Sm1 Sm1 136.16(18) . 3_656 ?
O12 Sm1 Sm1 114.6(2) . 3_656 ?
O15 Sm1 Sm1 147.99(18) . 3_656 ?
O5 Sm1 Sm1 74.3(2) . 3_656 ?
O13 Sm1 Sm2 27.60(18) 3_656 3_656 ?
O13 Sm1 Sm2 105.7(2) . 3_656 ?
O3 Sm1 Sm2 140.03(16) . 3_656 ?
O6 Sm1 Sm2 103.91(18) . 3_656 ?
O8 Sm1 Sm2 81.18(19) . 3_656 ?
O12 Sm1 Sm2 65.78(19) . 3_656 ?
O15 Sm1 Sm2 132.4(2) . 3_656 ?
O5 Sm1 Sm2 70.23(18) . 3_656 ?
Sm1 Sm1 Sm2 66.79(2) 3_656 3_656 ?
O13 Sm2 O7 87.2(3) . 3_656 ?
O13 Sm2 O1 87.2(3) . . ?
O7 Sm2 O1 154.5(3) 3_656 . ?
O13 Sm2 O10 81.3(3) . 3_656 ?
O7 Sm2 O10 80.3(3) 3_656 3_656 ?
O1 Sm2 O10 74.3(3) . 3_656 ?
O13 Sm2 O4 74.9(2) . 3_656 ?
O7 Sm2 O4 77.1(3) 3_656 3_656 ?
O1 Sm2 O4 125.1(3) . 3_656 ?
O10 Sm2 O4 147.7(3) 3_656 3_656 ?
O13 Sm2 O14 115.3(3) . . ?
O7 Sm2 O14 134.7(2) 3_656 . ?
O1 Sm2 O14 69.5(2) . . ?
O10 Sm2 O14 138.7(3) 3_656 . ?
O4 Sm2 O14 72.5(3) 3_656 . ?
O13 Sm2 O16 148.2(2) . . ?
O7 Sm2 O16 93.8(3) 3_656 . ?
O1 Sm2 O16 78.3(3) . . ?
O10 Sm2 O16 67.6(3) 3_656 . ?
O4 Sm2 O16 136.3(2) 3_656 . ?
O14 Sm2 O16 86.0(3) . . ?
O13 Sm2 O17 146.6(2) . . ?
O7 Sm2 O17 72.3(3) 3_656 . ?
O1 Sm2 O17 122.2(3) . . ?
O10 Sm2 O17 119.3(3) 3_656 . ?
O4 Sm2 O17 74.9(3) 3_656 . ?
O14 Sm2 O17 67.9(3) . . ?
O16 Sm2 O17 61.7(2) . . ?
O13 Sm2 Sm1 28.2(2) . 3_656 ?
O7 Sm2 Sm1 59.52(19) 3_656 3_656 ?
O1 Sm2 Sm1 110.05(19) . 3_656 ?
O10 Sm2 Sm1 73.1(2) 3_656 3_656 ?
O4 Sm2 Sm1 75.68(18) 3_656 3_656 ?
O14 Sm2 Sm1 138.15(19) . 3_656 ?
O16 Sm2 Sm1 135.7(2) . 3_656 ?
O17 Sm2 Sm1 127.75(19) . 3_656 ?
O1 S1 O3 114.8(5) . . ?
O1 S1 O2 113.1(5) . . ?
O3 S1 O2 114.3(6) . . ?
O1 S1 C1 104.1(6) . . ?
O3 S1 C1 104.1(5) . . ?
O2 S1 C1 104.9(6) . . ?
O6 S2 O5 114.5(5) 3_656 . ?
O6 S2 O4 113.7(5) 3_656 . ?
O5 S2 O4 116.0(6) . . ?
O6 S2 C2 103.4(6) 3_656 . ?
O5 S2 C2 106.0(6) . . ?
O4 S2 C2 101.0(5) . . ?
O9 S3 O8 116.4(5) . . ?
O9 S3 O7 115.1(5) . . ?
O8 S3 O7 111.2(5) . . ?
O9 S3 C3 104.7(5) . . ?
O8 S3 C3 102.7(6) . . ?
O7 S3 C3 105.0(6) . . ?
O11 S4 O10 118.9(6) . . ?
O11 S4 O12 115.1(5) . . ?
O10 S4 O12 111.6(5) . . ?
O11 S4 C4 101.0(6) . . ?
O10 S4 C4 102.2(6) . . ?
O12 S4 C4 105.7(6) . . ?
S1 O1 Sm2 138.0(5) . . ?
S1 O3 Sm1 147.9(5) . . ?
S2 O4 Sm2 122.3(4) . 3_656 ?
S2 O5 Sm1 122.5(4) . . ?
S2 O6 Sm1 121.8(4) 3_656 . ?
S3 O7 Sm2 151.6(5) . 3_656 ?
S3 O8 Sm1 122.5(5) . . ?
S4 O10 Sm2 134.4(5) . 3_656 ?
S4 O12 Sm1 135.5(6) . . ?
Sm2 O13 Sm1 124.2(3) . 3_656 ?
Sm2 O13 Sm1 133.2(4) . . ?
Sm1 O13 Sm1 101.3(3) 3_656 . ?
C8 O14 C5 108.5(10) . . ?
C8 O14 Sm2 124.1(7) . . ?
C5 O14 Sm2 123.4(7) . . ?
C12 O15 C9 106.3(10) . . ?
C12 O15 Sm1 123.0(7) . . ?
C9 O15 Sm1 126.2(7) . . ?
C14 O16 C13 111.6(9) . . ?
C14 O16 Sm2 123.3(6) . . ?
C13 O16 Sm2 124.8(6) . . ?
C15 O17 C16 112.1(9) . . ?
C15 O17 Sm2 112.4(6) . . ?
C16 O17 Sm2 127.1(7) . . ?
F3 C1 F2 109.9(9) . . ?
F3 C1 F1 105.8(12) . . ?
F2 C1 F1 106.5(11) . . ?
F3 C1 S1 111.5(9) . . ?
F2 C1 S1 110.5(9) . . ?
F1 C1 S1 112.4(8) . . ?
F6 C2 F4 109.4(10) . . ?
F6 C2 F5 106.6(11) . . ?
F4 C2 F5 105.5(11) . . ?
F6 C2 S2 113.1(10) . . ?
F4 C2 S2 110.2(9) . . ?
F5 C2 S2 111.8(8) . . ?
F8 C3 F9 111.3(10) . . ?
F8 C3 F7 107.7(11) . . ?
F9 C3 F7 104.6(11) . . ?
F8 C3 S3 110.2(10) . . ?
F9 C3 S3 110.2(9) . . ?
F7 C3 S3 112.7(8) . . ?
F10 C4 F12 108.8(12) . . ?
F10 C4 F11 108.8(13) . . ?
F12 C4 F11 111.1(12) . . ?
F10 C4 S4 110.3(10) . . ?
F12 C4 S4 108.0(9) . . ?
F11 C4 S4 109.9(10) . . ?
O14 C5 C6 103.9(11) . . ?
O14 C5 H5A 111.0 . . ?
C6 C5 H5A 111.0 . . ?
O14 C5 H5B 111.0 . . ?
C6 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C5 C6 C7 103.9(11) . . ?
C5 C6 H6A 111.0 . . ?
C7 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
C7 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C8 C7 C6 101.5(10) . . ?
C8 C7 H7A 111.5 . . ?
C6 C7 H7A 111.5 . . ?
C8 C7 H7B 111.5 . . ?
C6 C7 H7B 111.5 . . ?
H7A C7 H7B 109.3 . . ?
O14 C8 C7 107.8(10) . . ?
O14 C8 H8A 110.1 . . ?
C7 C8 H8A 110.1 . . ?
O14 C8 H8B 110.1 . . ?
C7 C8 H8B 110.1 . . ?
H8A C8 H8B 108.5 . . ?
O15 C9 C10 106.3(12) . . ?
O15 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
O15 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C11 C10 C9 102.7(14) . . ?
C11 C10 H10A 111.2 . . ?
C9 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C10 C11 C12 110.9(16) . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
O15 C12 C11 106.9(11) . . ?
O15 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
O15 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
O16 C13 H13A 109.5 . . ?
O16 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O16 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O16 C14 C15 108.6(10) . . ?
O16 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
O16 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
O17 C15 C14 107.2(11) . . ?
O17 C15 H15A 110.3 . . ?
C14 C15 H15A 110.3 . . ?
O17 C15 H15B 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.5 . . ?
O17 C16 H16A 109.5 . . ?
O17 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O17 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 O18 C17 108.0 . . ?
C18 C17 O18 108.0 . . ?
C18 C17 H17A 110.1 . . ?
O18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
O18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
C19 C18 C17 108.0 . . ?
C19 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 C19 C20 108.0 . . ?
C18 C19 H19A 110.1 . . ?
C20 C19 H19A 110.1 . . ?
C18 C19 H19B 110.1 . . ?
C20 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
O18 C20 C19 108.0 . . ?
O18 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O18 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?

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
O3 S1 O1 Sm2 0.5(10) . . . . ?
O2 S1 O1 Sm2 134.0(7) . . . . ?
C1 S1 O1 Sm2 -112.7(8) . . . . ?
O1 S1 O3 Sm1 -3.8(11) . . . . ?
O2 S1 O3 Sm1 -136.8(9) . . . . ?
C1 S1 O3 Sm1 109.4(9) . . . . ?
O6 S2 O4 Sm2 71.8(6) 3_656 . . 3_656 ?
O5 S2 O4 Sm2 -64.1(7) . . . 3_656 ?
C2 S2 O4 Sm2 -178.2(6) . . . 3_656 ?
O6 S2 O5 Sm1 -62.8(7) 3_656 . . . ?
O4 S2 O5 Sm1 72.7(7) . . . . ?
C2 S2 O5 Sm1 -176.2(6) . . . . ?
O9 S3 O7 Sm2 70.8(10) . . . 3_656 ?
O8 S3 O7 Sm2 -64.2(11) . . . 3_656 ?
C3 S3 O7 Sm2 -174.6(9) . . . 3_656 ?
O9 S3 O8 Sm1 -118.2(6) . . . . ?
O7 S3 O8 Sm1 16.3(7) . . . . ?
C3 S3 O8 Sm1 128.1(6) . . . . ?
O11 S4 O10 Sm2 -139.9(6) . . . 3_656 ?
O12 S4 O10 Sm2 -2.4(9) . . . 3_656 ?
C4 S4 O10 Sm2 110.1(7) . . . 3_656 ?
O11 S4 O12 Sm1 89.6(7) . . . . ?
O10 S4 O12 Sm1 -49.7(7) . . . . ?
C4 S4 O12 Sm1 -160.0(6) . . . . ?
O1 S1 C1 F3 -64.6(11) . . . . ?
O3 S1 C1 F3 174.8(10) . . . . ?
O2 S1 C1 F3 54.4(11) . . . . ?
O1 S1 C1 F2 172.8(9) . . . . ?
O3 S1 C1 F2 52.2(11) . . . . ?
O2 S1 C1 F2 -68.2(11) . . . . ?
O1 S1 C1 F1 54.0(10) . . . . ?
O3 S1 C1 F1 -66.7(10) . . . . ?
O2 S1 C1 F1 173.0(9) . . . . ?
O6 S2 C2 F6 55.0(10) 3_656 . . . ?
O5 S2 C2 F6 175.8(9) . . . . ?
O4 S2 C2 F6 -62.8(10) . . . . ?
O6 S2 C2 F4 177.7(9) 3_656 . . . ?
O5 S2 C2 F4 -61.5(11) . . . . ?
O4 S2 C2 F4 59.9(11) . . . . ?
O6 S2 C2 F5 -65.3(11) 3_656 . . . ?
O5 S2 C2 F5 55.5(12) . . . . ?
O4 S2 C2 F5 176.8(10) . . . . ?
O9 S3 C3 F8 73.6(9) . . . . ?
O8 S3 C3 F8 -164.4(8) . . . . ?
O7 S3 C3 F8 -48.1(9) . . . . ?
O9 S3 C3 F9 -49.7(10) . . . . ?
O8 S3 C3 F9 72.3(9) . . . . ?
O7 S3 C3 F9 -171.4(8) . . . . ?
O9 S3 C3 F7 -166.2(9) . . . . ?
O8 S3 C3 F7 -44.1(11) . . . . ?
O7 S3 C3 F7 72.2(10) . . . . ?
O11 S4 C4 F10 -52.1(11) . . . . ?
O10 S4 C4 F10 70.9(10) . . . . ?
O12 S4 C4 F10 -172.2(9) . . . . ?
O11 S4 C4 F12 -170.8(9) . . . . ?
O10 S4 C4 F12 -47.8(10) . . . . ?
O12 S4 C4 F12 69.1(10) . . . . ?
O11 S4 C4 F11 67.9(10) . . . . ?
O10 S4 C4 F11 -169.1(8) . . . . ?
O12 S4 C4 F11 -52.3(10) . . . . ?
C8 O14 C5 C6 12.8(11) . . . . ?
Sm2 O14 C5 C6 -145.6(7) . . . . ?
O14 C5 C6 C7 -31.3(11) . . . . ?
C5 C6 C7 C8 38.0(12) . . . . ?
C5 O14 C8 C7 11.7(12) . . . . ?
Sm2 O14 C8 C7 169.9(7) . . . . ?
C6 C7 C8 O14 -30.5(12) . . . . ?
C12 O15 C9 C10 -26.8(16) . . . . ?
Sm1 O15 C9 C10 176.5(11) . . . . ?
O15 C9 C10 C11 23(2) . . . . ?
C9 C10 C11 C12 -12(2) . . . . ?
C9 O15 C12 C11 19.3(17) . . . . ?
Sm1 O15 C12 C11 176.9(11) . . . . ?
C10 C11 C12 O15 -4(2) . . . . ?
C13 O16 C14 C15 -168.2(12) . . . . ?
Sm2 O16 C14 C15 17.9(15) . . . . ?
C16 O17 C15 C14 -151.1(10) . . . . ?
Sm2 O17 C15 C14 58.4(11) . . . . ?
O16 C14 C15 O17 -48.1(14) . . . . ?
C20 O18 C17 C18 0.0 . . . . ?
O18 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C17 O18 C20 C19 0.0 . . . . ?
C18 C19 C20 O18 0.0 . . . . ?

_refine_diff_density_max         1.260
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.144

####################################################################### 
# 
# 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_2thf
_database_code_depnum_ccdc_archive 'CCDC 1833704'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
#compound 2-thf

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H80 F24 O40 S8 Sm4'
_chemical_formula_sum            'C50 H80 F24 O40 S8 Sm4'
_chemical_formula_weight         2635.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.5403(4)
_cell_length_b                   12.7821(4)
_cell_length_c                   15.8869(5)
_cell_angle_alpha                72.254(2)
_cell_angle_beta                 84.907(2)
_cell_angle_gamma                65.760(1)
_cell_volume                     2209.59(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9716
_cell_measurement_theta_min      2.1889
_cell_measurement_theta_max      31.8639

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_F_000             1292
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.942
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6999
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70815
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.694
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10503
_reflns_number_gt                9476
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+0.4658P] 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         10503
_refine_ls_number_parameters     688
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0676
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.18812(2) 0.23747(2) 0.80177(2) 0.01793(4) Uani 1 1 d . . . . .
Sm2 Sm -0.09682(2) 0.56136(2) 0.61478(2) 0.01597(4) Uani 1 1 d . . . . .
S2 S -0.13234(5) 0.35763(5) 0.82820(4) 0.02350(11) Uani 1 1 d . . . . .
S3 S 0.06528(5) 0.55212(5) 0.80980(4) 0.02388(11) Uani 1 1 d . . . . .
S4 S 0.16265(4) 0.60328(5) 0.50384(4) 0.01992(11) Uani 1 1 d . . . . .
F4 F -0.18813(17) 0.32650(19) 0.99174(11) 0.0638(6) Uani 1 1 d . . . . .
F5 F -0.17951(18) 0.4956(2) 0.93016(14) 0.0621(5) Uani 1 1 d . . . . .
F6 F -0.32467(13) 0.46411(18) 0.89944(12) 0.0516(5) Uani 1 1 d . . . . .
F7 F 0.1029(2) 0.74411(16) 0.73146(15) 0.0646(6) Uani 1 1 d . . . . .
F8 F 0.23294(14) 0.58359(17) 0.70922(11) 0.0446(4) Uani 1 1 d . . . . .
F9 F 0.23070(18) 0.6139(2) 0.83460(13) 0.0599(5) Uani 1 1 d . . . . .
F10 F 0.21720(15) 0.75799(14) 0.54399(11) 0.0410(4) Uani 1 1 d . . . . .
F11 F 0.26383(16) 0.74239(17) 0.41430(13) 0.0516(5) Uani 1 1 d . . . . .
F12 F 0.08534(14) 0.83826(13) 0.44001(12) 0.0423(4) Uani 1 1 d . . . . .
O1 O 0.22870(14) 0.23816(15) 0.65249(10) 0.0260(3) Uani 1 1 d . . . . .
O2 O 0.11474(13) 0.38119(14) 0.53672(10) 0.0206(3) Uani 1 1 d . . . . .
O3 O 0.06808(13) 0.38162(14) 0.67488(10) 0.0202(3) Uani 1 1 d . . . . .
O7 O -0.01058(13) 0.30643(15) 0.85894(10) 0.0283(4) Uani 1 1 d . . . . .
O8 O -0.17681(17) 0.27469(18) 0.82124(14) 0.0417(5) Uani 1 1 d . . . . .
O9 O -0.16128(14) 0.46494(15) 0.75328(10) 0.0284(4) Uani 1 1 d . . . . .
O10 O -0.01648(14) 0.59413(15) 0.73572(10) 0.0263(3) Uani 1 1 d . . . . .
O11 O 0.01684(17) 0.58856(19) 0.88517(12) 0.0399(5) Uani 1 1 d . . . . .
O12 O 0.14512(15) 0.42681(14) 0.82756(11) 0.0292(4) Uani 1 1 d . . . . .
O13 O 0.06366(13) 0.62633(14) 0.56093(10) 0.0221(3) Uani 1 1 d . . . . .
O14 O -0.13415(13) 0.40262(14) 0.58106(10) 0.0224(3) Uani 1 1 d . . . . .
O15 O 0.27201(14) 0.51410(16) 0.54507(12) 0.0301(4) Uani 1 1 d . . . . .
O16 O 0.36944(15) 0.26617(18) 0.79351(12) 0.0332(4) Uani 1 1 d . . . . .
O17 O 0.22332(15) 0.16973(16) 0.96139(11) 0.0302(4) Uani 1 1 d . . . . .
O18 O 0.09981(16) 0.10094(16) 0.80283(12) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.13927(17) 0.33261(19) 0.61861(14) 0.0176(4) Uani 1 1 d . . . . .
C3 C -0.2102(2) 0.4157(3) 0.91775(17) 0.0350(6) Uani 1 1 d . . . . .
C4 C 0.1636(3) 0.6272(3) 0.76887(18) 0.0377(6) Uani 1 1 d . . . . .
C5 C 0.1833(2) 0.7433(2) 0.47399(17) 0.0289(5) Uani 1 1 d . . . . .
C6 C 0.4400(3) 0.2725(3) 0.7151(2) 0.0464(8) Uani 1 1 d . . . . .
H6A H 0.393904 0.340824 0.664582 0.056 Uiso 1 1 calc R U . . .
H6B H 0.466050 0.197545 0.698272 0.056 Uiso 1 1 calc R U . . .
C7 C 0.5429(3) 0.2895(3) 0.7393(3) 0.0573(9) Uani 1 1 d . . . . .
H7A H 0.613024 0.212601 0.754020 0.069 Uiso 1 1 calc R U . . .
H7B H 0.560586 0.348807 0.690130 0.069 Uiso 1 1 calc R U . . .
C8 C 0.5068(3) 0.3341(4) 0.8178(3) 0.0680(11) Uani 1 1 d . . . . .
H8A H 0.466416 0.422752 0.799633 0.082 Uiso 1 1 calc R U . . .
H8B H 0.575464 0.309070 0.857014 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4251(3) 0.2774(3) 0.8635(2) 0.0511(8) Uani 1 1 d . . . . .
H9A H 0.468861 0.197744 0.905862 0.061 Uiso 1 1 calc R U . . .
H9B H 0.366485 0.329026 0.895883 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3126(3) 0.0594(3) 1.01503(18) 0.0428(7) Uani 1 1 d . . . . .
H10A H 0.388409 0.066773 1.013393 0.051 Uiso 1 1 calc R U . . .
H10B H 0.323270 -0.009039 0.993396 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2692(4) 0.0418(4) 1.1061(2) 0.0809(15) Uani 1 1 d . . . . .
H11A H 0.334786 -0.005801 1.150827 0.097 Uiso 1 1 calc R U . . .
H11B H 0.215096 0.001085 1.114749 0.097 Uiso 1 1 calc R U . . .
C12 C 0.2069(3) 0.1677(3) 1.11114(19) 0.0587(10) Uani 1 1 d . . . . .
H12A H 0.262089 0.195151 1.129088 0.070 Uiso 1 1 calc R U . . .
H12B H 0.144201 0.173140 1.154252 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1560(3) 0.2418(3) 1.01927(17) 0.0399(6) Uani 1 1 d . . . . .
H13A H 0.072063 0.258104 1.015329 0.048 Uiso 1 1 calc R U . . .
H13B H 0.164122 0.319352 1.002650 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0818(3) 0.0182(3) 0.8824(2) 0.0418(6) Uani 1 1 d . . . . .
H14A H 0.017632 0.061675 0.916051 0.050 Uiso 1 1 calc R U . . .
H14B H 0.153988 -0.026975 0.920823 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0503(3) -0.0651(3) 0.8502(3) 0.0598(10) Uani 1 1 d . . . . .
H15A H -0.000011 -0.097102 0.892137 0.072 Uiso 1 1 calc R U . . .
H15B H 0.121155 -0.132864 0.841405 0.072 Uiso 1 1 calc R U . . .
C16 C -0.0160(3) 0.0169(3) 0.7625(2) 0.0548(9) Uani 1 1 d . . . . .
H16A H -0.013565 -0.030090 0.722448 0.066 Uiso 1 1 calc R U . . .
H16B H -0.098602 0.065109 0.771851 0.066 Uiso 1 1 calc R U . . .
C17 C 0.0492(3) 0.0949(3) 0.72638(19) 0.0407(6) Uani 1 1 d . . . . .
H17A H 0.111505 0.059732 0.687876 0.049 Uiso 1 1 calc R U . . .
H17B H -0.004455 0.176038 0.691393 0.049 Uiso 1 1 calc R U . . .
O19 O -0.31469(13) 0.63286(14) 0.60710(10) 0.0254(3) Uani 1 1 d . . . . .
C18 C -0.3837(2) 0.5671(3) 0.65589(19) 0.0393(6) Uani 1 1 d . . . . .
H18A H -0.380286 0.558001 0.719866 0.047 Uiso 0.668(14) 1 calc R U P A 1
H18B H -0.354257 0.486300 0.647653 0.047 Uiso 0.668(14) 1 calc R U P A 1
H18C H -0.411913 0.589337 0.710775 0.047 Uiso 0.332(14) 1 calc R U P A 2
H18D H -0.336882 0.479311 0.671537 0.047 Uiso 0.332(14) 1 calc R U P A 2
C19A C -0.5105(6) 0.6438(8) 0.6168(5) 0.0454(17) Uani 0.668(14) 1 d . . P A 1
H19A H -0.554048 0.593280 0.620382 0.055 Uiso 0.668(14) 1 calc R U P A 1
H19B H -0.553815 0.705595 0.646860 0.055 Uiso 0.668(14) 1 calc R U P A 1
C20A C -0.4883(5) 0.7000(7) 0.5214(4) 0.0349(13) Uani 0.668(14) 1 d . . P A 1
H20A H -0.557879 0.772155 0.491968 0.042 Uiso 0.668(14) 1 calc R U P A 1
H20B H -0.464616 0.641995 0.486787 0.042 Uiso 0.668(14) 1 calc R U P A 1
C19B C -0.4852(11) 0.6045(10) 0.5928(12) 0.045(3) Uani 0.332(14) 1 d D . P A 2
H19C H -0.463159 0.557755 0.549754 0.054 Uiso 0.332(14) 1 calc R U P A 2
H19D H -0.553895 0.595699 0.624781 0.054 Uiso 0.332(14) 1 calc R U P A 2
C20B C -0.5085(12) 0.7340(10) 0.5484(13) 0.049(4) Uani 0.332(14) 1 d D . P A 2
H20C H -0.552597 0.764228 0.491205 0.059 Uiso 0.332(14) 1 calc R U P A 2
H20D H -0.552914 0.784628 0.586542 0.059 Uiso 0.332(14) 1 calc R U P A 2
C21 C -0.3879(2) 0.7324(2) 0.53479(18) 0.0332(6) Uani 1 1 d . . . . .
H21A H -0.343225 0.741131 0.480405 0.040 Uiso 0.668(14) 1 calc R U P A 1
H21B H -0.418016 0.808529 0.550365 0.040 Uiso 0.668(14) 1 calc R U P A 1
H21C H -0.359521 0.719759 0.477024 0.040 Uiso 0.332(14) 1 calc R U P A 2
H21D H -0.387766 0.809018 0.536623 0.040 Uiso 0.332(14) 1 calc R U P A 2
O20 O -0.18380(14) 0.77715(14) 0.59071(10) 0.0248(3) Uani 1 1 d . . . . .
C22 C -0.2404(3) 0.8344(2) 0.65799(19) 0.0431(7) Uani 1 1 d . U . . .
H22A H -0.183666 0.816270 0.705381 0.052 Uiso 0.433(11) 1 calc R U P B 1
H22B H -0.303975 0.809558 0.684448 0.052 Uiso 0.433(11) 1 calc R U P B 1
H22C H -0.189801 0.795924 0.712655 0.052 Uiso 0.567(11) 1 calc R U P B 2
H22D H -0.315497 0.825963 0.672193 0.052 Uiso 0.567(11) 1 calc R U P B 2
C23A C -0.2890(14) 0.9681(12) 0.6045(9) 0.046(2) Uani 0.433(11) 1 d . U P B 1
H23A H -0.368241 0.994754 0.578671 0.056 Uiso 0.433(11) 1 calc R U P B 1
H23B H -0.292349 1.018821 0.641734 0.056 Uiso 0.433(11) 1 calc R U P B 1
C24A C -0.2000(10) 0.9727(7) 0.5318(6) 0.050(2) Uani 0.433(11) 1 d . U P B 1
H24A H -0.231512 1.047325 0.481887 0.060 Uiso 0.433(11) 1 calc R U P B 1
H24B H -0.125206 0.963918 0.555161 0.060 Uiso 0.433(11) 1 calc R U P B 1
C25A C -0.187(3) 0.863(3) 0.506(2) 0.033(2) Uani 0.433(11) 1 d . U P B 1
H25A H -0.254993 0.880198 0.468484 0.040 Uiso 0.433(11) 1 calc R U P B 1
H25B H -0.114397 0.833020 0.474739 0.040 Uiso 0.433(11) 1 calc R U P B 1
C23B C -0.2619(9) 0.9637(10) 0.6238(6) 0.049(2) Uani 0.567(11) 1 d . . P B 2
H23C H -0.194595 0.978194 0.637618 0.059 Uiso 0.567(11) 1 calc R U P B 2
H23D H -0.333738 1.014560 0.647257 0.059 Uiso 0.567(11) 1 calc R U P B 2
C24B C -0.2766(7) 0.9852(5) 0.5216(4) 0.0472(19) Uani 0.567(11) 1 d . . P B 2
H24C H -0.354099 0.991934 0.505580 0.057 Uiso 0.567(11) 1 calc R U P B 2
H24D H -0.264334 1.057410 0.485757 0.057 Uiso 0.567(11) 1 calc R U P B 2
C25B C -0.181(2) 0.874(2) 0.5126(18) 0.034(2) Uani 0.567(11) 1 d . U P B 2
H25C H -0.194052 0.858004 0.457826 0.040 Uiso 0.567(11) 1 calc R U P B 2
H25D H -0.104886 0.879784 0.510372 0.040 Uiso 0.567(11) 1 calc R U P B 2
S1A S 0.41073(11) -0.04442(10) 0.77162(8) 0.0519(4) Uani 0.704(2) 1 d D . P C
-1
C2A C 0.4488(5) -0.1871(4) 0.8569(4) 0.0632(13) Uani 0.704(2) 1 d . U P C -1
O4A O 0.3395(7) 0.0375(8) 0.8204(7) 0.0307(14) Uani 0.704(2) 1 d D U P C -1
O5A O 0.3448(5) -0.0484(3) 0.7023(3) 0.094(2) Uani 0.704(2) 1 d . . P C -1
O6A O 0.5249(4) -0.0412(9) 0.7523(5) 0.111(2) Uani 0.704(2) 1 d D U P C -1
F1A F 0.3524(4) -0.2051(3) 0.8894(3) 0.0912(10) Uani 0.704(2) 1 d . U P C -1
F2A F 0.5111(4) -0.2772(3) 0.8257(3) 0.0925(9) Uani 0.704(2) 1 d . U P C -1
F3A F 0.5042(4) -0.1917(4) 0.9247(3) 0.0796(13) Uani 0.704(2) 1 d . . P C -1
S1B S 0.45042(18) -0.05451(19) 0.82595(15) 0.0297(6) Uani 0.296(2) 1 d D . P C
2
C2B C 0.4078(11) -0.1480(9) 0.7817(10) 0.0633(13) Uani 0.296(2) 1 d D U P C 2
O4B O 0.3447(17) 0.050(2) 0.8268(18) 0.0306(14) Uani 0.296(2) 1 d D U P C 2
O5B O 0.5041(9) -0.1285(8) 0.9123(4) 0.056(3) Uani 0.296(2) 1 d D . P C 2
O6B O 0.5091(17) -0.014(3) 0.7480(11) 0.111(2) Uani 0.296(2) 1 d D U P C 2
F1B F 0.5078(10) -0.2351(8) 0.7661(8) 0.0928(11) Uani 0.296(2) 1 d . U P C 2
F3B F 0.3424(10) -0.1868(7) 0.8237(8) 0.0915(9) Uani 0.296(2) 1 d . U P C 2
F2B F 0.3470(12) -0.0967(9) 0.7163(9) 0.0916(10) Uani 0.296(2) 1 d . U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O4B 2.333(9) . ?
Sm1 O1 2.3790(16) . ?
Sm1 O3 2.3920(15) . ?
Sm1 O12 2.4103(16) . ?
Sm1 O18 2.4161(17) . ?
Sm1 O4A 2.424(4) . ?
Sm1 O17 2.4335(16) . ?
Sm1 O16 2.4340(17) . ?
Sm1 O7 2.4686(16) . ?
Sm1 C1 2.805(2) . ?
Sm2 O2 2.2947(15) 2_566 ?
Sm2 O3 2.3619(15) . ?
Sm2 O9 2.4214(16) . ?
Sm2 O20 2.4299(15) . ?
Sm2 O10 2.4623(15) . ?
Sm2 O13 2.4709(15) . ?
Sm2 O14 2.4718(15) . ?
Sm2 O19 2.5012(15) . ?
S2 O8 1.420(2) . ?
S2 O9 1.4500(17) . ?
S2 O7 1.4544(16) . ?
S2 C3 1.825(3) . ?
S3 O11 1.4136(18) . ?
S3 O10 1.4497(15) . ?
S3 O12 1.4511(17) . ?
S3 C4 1.821(3) . ?
S4 O15 1.4247(17) . ?
S4 O13 1.4536(16) . ?
S4 O14 1.4569(15) 2_566 ?
S4 C5 1.826(2) . ?
F4 C3 1.319(3) . ?
F5 C3 1.300(4) . ?
F6 C3 1.328(3) . ?
F7 C4 1.330(3) . ?
F8 C4 1.320(3) . ?
F9 C4 1.325(3) . ?
F10 C5 1.315(3) . ?
F11 C5 1.321(3) . ?
F12 C5 1.330(3) . ?
O1 C1 1.267(3) . ?
O2 C1 1.263(2) . ?
O3 C1 1.315(3) . ?
O16 C9 1.436(3) . ?
O16 C6 1.464(4) . ?
O17 C10 1.453(3) . ?
O17 C13 1.465(3) . ?
O18 C14 1.448(3) . ?
O18 C17 1.455(3) . ?
C6 C7 1.494(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.485(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.503(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.484(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.497(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.503(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.504(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.527(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.493(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O19 C21 1.455(3) . ?
O19 C18 1.462(3) . ?
C18 C19B 1.513(14) . ?
C18 C19A 1.548(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19A C20A 1.521(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21 1.526(7) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C19B C20B 1.500(4) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21 1.500(14) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
O20 C25A 1.44(4) . ?
O20 C22 1.449(3) . ?
O20 C25B 1.47(3) . ?
C22 C23B 1.487(11) . ?
C22 C23A 1.538(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C23A C24A 1.538(18) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.53(3) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C23B C24B 1.576(12) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.48(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
S1A O4A 1.449(4) . ?
S1A O6A 1.452(4) . ?
S1A O5A 1.458(4) . ?
S1A C2A 1.812(6) . ?
C2A F3A 1.307(7) . ?
C2A F2A 1.312(6) . ?
C2A F1A 1.351(7) . ?
S1B O5B 1.442(4) . ?
S1B O4B 1.449(4) . ?
S1B O6B 1.450(4) . ?
S1B C2B 1.820(4) . ?
C2B F3B 1.183(16) . ?
C2B F2B 1.186(16) . ?
C2B F1B 1.356(15) . ?
F3B F2B 1.756(17) . ?

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
O4B Sm1 O1 80.9(6) . . ?
O4B Sm1 O3 134.6(6) . . ?
O1 Sm1 O3 54.57(5) . . ?
O4B Sm1 O12 137.7(7) . . ?
O1 Sm1 O12 114.05(6) . . ?
O3 Sm1 O12 76.70(5) . . ?
O4B Sm1 O18 75.3(9) . . ?
O1 Sm1 O18 84.93(6) . . ?
O3 Sm1 O18 90.63(6) . . ?
O12 Sm1 O18 141.85(6) . . ?
O1 Sm1 O4A 78.2(2) . . ?
O3 Sm1 O4A 130.8(2) . . ?
O12 Sm1 O4A 143.2(2) . . ?
O18 Sm1 O4A 70.4(3) . . ?
O4B Sm1 O17 76.6(6) . . ?
O1 Sm1 O17 156.82(6) . . ?
O3 Sm1 O17 148.52(5) . . ?
O12 Sm1 O17 80.25(6) . . ?
O18 Sm1 O17 94.49(6) . . ?
O4A Sm1 O17 79.8(2) . . ?
O4B Sm1 O16 71.6(9) . . ?
O1 Sm1 O16 82.00(6) . . ?
O3 Sm1 O16 106.75(6) . . ?
O12 Sm1 O16 71.88(6) . . ?
O18 Sm1 O16 145.88(6) . . ?
O4A Sm1 O16 76.1(3) . . ?
O17 Sm1 O16 85.77(6) . . ?
O4B Sm1 O7 133.5(9) . . ?
O1 Sm1 O7 124.28(5) . . ?
O3 Sm1 O7 76.21(5) . . ?
O12 Sm1 O7 72.15(6) . . ?
O18 Sm1 O7 69.90(6) . . ?
O4A Sm1 O7 131.3(3) . . ?
O17 Sm1 O7 76.50(5) . . ?
O16 Sm1 O7 142.01(6) . . ?
O4B Sm1 C1 107.3(6) . . ?
O1 Sm1 C1 26.70(6) . . ?
O3 Sm1 C1 27.89(6) . . ?
O12 Sm1 C1 95.72(6) . . ?
O18 Sm1 C1 88.04(6) . . ?
O4A Sm1 C1 104.2(2) . . ?
O17 Sm1 C1 175.84(6) . . ?
O16 Sm1 C1 94.00(6) . . ?
O7 Sm1 C1 101.33(5) . . ?
O2 Sm2 O3 113.68(5) 2_566 . ?
O2 Sm2 O9 146.32(6) 2_566 . ?
O3 Sm2 O9 75.69(5) . . ?
O2 Sm2 O20 82.38(5) 2_566 . ?
O3 Sm2 O20 144.62(5) . . ?
O9 Sm2 O20 108.99(6) . . ?
O2 Sm2 O10 141.29(6) 2_566 . ?
O3 Sm2 O10 74.28(5) . . ?
O9 Sm2 O10 71.76(6) . . ?
O20 Sm2 O10 74.28(5) . . ?
O2 Sm2 O13 74.31(5) 2_566 . ?
O3 Sm2 O13 79.16(5) . . ?
O9 Sm2 O13 138.68(5) . . ?
O20 Sm2 O13 75.25(5) . . ?
O10 Sm2 O13 70.16(5) . . ?
O2 Sm2 O14 75.40(5) 2_566 . ?
O3 Sm2 O14 74.63(5) . . ?
O9 Sm2 O14 76.49(6) . . ?
O20 Sm2 O14 140.71(5) . . ?
O10 Sm2 O14 139.89(5) . . ?
O13 Sm2 O14 126.95(5) . . ?
O2 Sm2 O19 84.41(5) 2_566 . ?
O3 Sm2 O19 138.37(5) . . ?
O9 Sm2 O19 70.45(5) . . ?
O20 Sm2 O19 71.39(5) . . ?
O10 Sm2 O19 115.52(5) . . ?
O13 Sm2 O19 142.38(5) . . ?
O14 Sm2 O19 74.51(5) . . ?
O8 S2 O9 115.17(12) . . ?
O8 S2 O7 115.88(12) . . ?
O9 S2 O7 112.62(10) . . ?
O8 S2 C3 105.45(13) . . ?
O9 S2 C3 103.07(12) . . ?
O7 S2 C3 102.56(11) . . ?
O11 S3 O10 115.52(11) . . ?
O11 S3 O12 115.37(11) . . ?
O10 S3 O12 113.34(10) . . ?
O11 S3 C4 104.86(13) . . ?
O10 S3 C4 103.95(11) . . ?
O12 S3 C4 101.57(12) . . ?
O15 S4 O13 116.23(10) . . ?
O15 S4 O14 115.52(10) . 2_566 ?
O13 S4 O14 113.03(9) . 2_566 ?
O15 S4 C5 104.00(11) . . ?
O13 S4 C5 102.62(10) . . ?
O14 S4 C5 103.02(10) 2_566 . ?
C1 O1 Sm1 95.76(13) . . ?
C1 O2 Sm2 169.74(15) . 2_566 ?
C1 O3 Sm2 117.06(12) . . ?
C1 O3 Sm1 93.81(12) . . ?
Sm2 O3 Sm1 148.88(7) . . ?
S2 O7 Sm1 140.02(10) . . ?
S2 O9 Sm2 145.86(10) . . ?
S3 O10 Sm2 151.59(10) . . ?
S3 O12 Sm1 146.61(10) . . ?
S4 O13 Sm2 141.23(9) . . ?
S4 O14 Sm2 129.18(9) 2_566 . ?
C9 O16 C6 109.4(2) . . ?
C9 O16 Sm1 126.25(17) . . ?
C6 O16 Sm1 124.32(17) . . ?
C10 O17 C13 108.56(18) . . ?
C10 O17 Sm1 128.35(15) . . ?
C13 O17 Sm1 123.04(14) . . ?
C14 O18 C17 109.7(2) . . ?
C14 O18 Sm1 124.02(15) . . ?
C17 O18 Sm1 126.08(16) . . ?
O2 C1 O1 125.1(2) . . ?
O2 C1 O3 119.07(18) . . ?
O1 C1 O3 115.81(19) . . ?
O2 C1 Sm1 176.81(16) . . ?
O1 C1 Sm1 57.54(11) . . ?
O3 C1 Sm1 58.30(10) . . ?
F5 C3 F4 108.6(2) . . ?
F5 C3 F6 109.3(2) . . ?
F4 C3 F6 107.8(2) . . ?
F5 C3 S2 112.03(19) . . ?
F4 C3 S2 109.44(19) . . ?
F6 C3 S2 109.48(18) . . ?
F8 C4 F9 107.8(2) . . ?
F8 C4 F7 107.8(2) . . ?
F9 C4 F7 108.4(2) . . ?
F8 C4 S3 111.79(18) . . ?
F9 C4 S3 110.5(2) . . ?
F7 C4 S3 110.5(2) . . ?
F10 C5 F11 108.3(2) . . ?
F10 C5 F12 107.9(2) . . ?
F11 C5 F12 107.5(2) . . ?
F10 C5 S4 110.44(17) . . ?
F11 C5 S4 110.67(18) . . ?
F12 C5 S4 111.91(16) . . ?
O16 C6 C7 106.4(3) . . ?
O16 C6 H6A 110.5 . . ?
C7 C6 H6A 110.5 . . ?
O16 C6 H6B 110.5 . . ?
C7 C6 H6B 110.5 . . ?
H6A C6 H6B 108.6 . . ?
C8 C7 C6 104.5(3) . . ?
C8 C7 H7A 110.8 . . ?
C6 C7 H7A 110.8 . . ?
C8 C7 H7B 110.8 . . ?
C6 C7 H7B 110.8 . . ?
H7A C7 H7B 108.9 . . ?
C7 C8 C9 104.6(3) . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
O16 C9 C8 104.7(3) . . ?
O16 C9 H9A 110.8 . . ?
C8 C9 H9A 110.8 . . ?
O16 C9 H9B 110.8 . . ?
C8 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
O17 C10 C11 105.5(2) . . ?
O17 C10 H10A 110.7 . . ?
C11 C10 H10A 110.7 . . ?
O17 C10 H10B 110.7 . . ?
C11 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
C10 C11 C12 102.8(3) . . ?
C10 C11 H11A 111.2 . . ?
C12 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
C12 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C11 C12 C13 105.1(3) . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
O17 C13 C12 105.5(2) . . ?
O17 C13 H13A 110.6 . . ?
C12 C13 H13A 110.6 . . ?
O17 C13 H13B 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
O18 C14 C15 104.9(2) . . ?
O18 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
O18 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.8 . . ?
C14 C15 C16 102.4(2) . . ?
C14 C15 H15A 111.3 . . ?
C16 C15 H15A 111.3 . . ?
C14 C15 H15B 111.3 . . ?
C16 C15 H15B 111.3 . . ?
H15A C15 H15B 109.2 . . ?
C17 C16 C15 102.9(3) . . ?
C17 C16 H16A 111.2 . . ?
C15 C16 H16A 111.2 . . ?
C17 C16 H16B 111.2 . . ?
C15 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
O18 C17 C16 105.9(2) . . ?
O18 C17 H17A 110.6 . . ?
C16 C17 H17A 110.6 . . ?
O18 C17 H17B 110.6 . . ?
C16 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C21 O19 C18 108.62(17) . . ?
C21 O19 Sm2 122.61(13) . . ?
C18 O19 Sm2 126.76(13) . . ?
O19 C18 C19B 104.4(5) . . ?
O19 C18 C19A 105.3(3) . . ?
O19 C18 H18A 110.7 . . ?
C19A C18 H18A 110.7 . . ?
O19 C18 H18B 110.7 . . ?
C19A C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
O19 C18 H18C 110.9 . . ?
C19B C18 H18C 110.9 . . ?
O19 C18 H18D 110.9 . . ?
C19B C18 H18D 110.9 . . ?
H18C C18 H18D 108.9 . . ?
C20A C19A C18 101.2(5) . . ?
C20A C19A H19A 111.5 . . ?
C18 C19A H19A 111.5 . . ?
C20A C19A H19B 111.5 . . ?
C18 C19A H19B 111.5 . . ?
H19A C19A H19B 109.4 . . ?
C19A C20A C21 100.8(5) . . ?
C19A C20A H20A 111.6 . . ?
C21 C20A H20A 111.6 . . ?
C19A C20A H20B 111.6 . . ?
C21 C20A H20B 111.6 . . ?
H20A C20A H20B 109.4 . . ?
C20B C19B C18 101.3(10) . . ?
C20B C19B H19C 111.5 . . ?
C18 C19B H19C 111.5 . . ?
C20B C19B H19D 111.5 . . ?
C18 C19B H19D 111.5 . . ?
H19C C19B H19D 109.3 . . ?
C21 C20B C19B 103.2(10) . . ?
C21 C20B H20C 111.1 . . ?
C19B C20B H20C 111.1 . . ?
C21 C20B H20D 111.1 . . ?
C19B C20B H20D 111.1 . . ?
H20C C20B H20D 109.1 . . ?
O19 C21 C20B 105.5(5) . . ?
O19 C21 C20A 105.2(3) . . ?
O19 C21 H21A 110.7 . . ?
C20A C21 H21A 110.7 . . ?
O19 C21 H21B 110.7 . . ?
C20A C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
O19 C21 H21C 110.6 . . ?
C20B C21 H21C 110.6 . . ?
O19 C21 H21D 110.6 . . ?
C20B C21 H21D 110.6 . . ?
H21C C21 H21D 108.8 . . ?
C25A O20 C22 112.5(13) . . ?
C22 O20 C25B 106.1(10) . . ?
C25A O20 Sm2 123.1(13) . . ?
C22 O20 Sm2 124.38(15) . . ?
C25B O20 Sm2 129.3(9) . . ?
O20 C22 C23B 108.5(4) . . ?
O20 C22 C23A 101.8(5) . . ?
O20 C22 H22A 111.4 . . ?
C23A C22 H22A 111.4 . . ?
O20 C22 H22B 111.4 . . ?
C23A C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
O20 C22 H22C 110.0 . . ?
C23B C22 H22C 110.0 . . ?
O20 C22 H22D 110.0 . . ?
C23B C22 H22D 110.0 . . ?
H22C C22 H22D 108.4 . . ?
C24A C23A C22 103.0(9) . . ?
C24A C23A H23A 111.2 . . ?
C22 C23A H23A 111.2 . . ?
C24A C23A H23B 111.2 . . ?
C22 C23A H23B 111.2 . . ?
H23A C23A H23B 109.1 . . ?
C25A C24A C23A 98.7(15) . . ?
C25A C24A H24A 112.0 . . ?
C23A C24A H24A 112.0 . . ?
C25A C24A H24B 112.0 . . ?
C23A C24A H24B 112.0 . . ?
H24A C24A H24B 109.7 . . ?
O20 C25A C24A 103(2) . . ?
O20 C25A H25A 111.3 . . ?
C24A C25A H25A 111.3 . . ?
O20 C25A H25B 111.3 . . ?
C24A C25A H25B 111.3 . . ?
H25A C25A H25B 109.2 . . ?
C22 C23B C24B 100.2(6) . . ?
C22 C23B H23C 111.7 . . ?
C24B C23B H23C 111.7 . . ?
C22 C23B H23D 111.7 . . ?
C24B C23B H23D 111.7 . . ?
H23C C23B H23D 109.5 . . ?
C25B C24B C23B 99.6(12) . . ?
C25B C24B H24C 111.9 . . ?
C23B C24B H24C 111.9 . . ?
C25B C24B H24D 111.9 . . ?
C23B C24B H24D 111.9 . . ?
H24C C24B H24D 109.6 . . ?
O20 C25B C24B 106.2(16) . . ?
O20 C25B H25C 110.5 . . ?
C24B C25B H25C 110.5 . . ?
O20 C25B H25D 110.5 . . ?
C24B C25B H25D 110.5 . . ?
H25C C25B H25D 108.7 . . ?
O4A S1A O6A 113.5(7) . . ?
O4A S1A O5A 113.4(4) . . ?
O6A S1A O5A 118.7(5) . . ?
O4A S1A C2A 100.7(5) . . ?
O6A S1A C2A 101.5(4) . . ?
O5A S1A C2A 106.2(3) . . ?
F3A C2A F2A 110.3(5) . . ?
F3A C2A F1A 105.6(5) . . ?
F2A C2A F1A 106.3(5) . . ?
F3A C2A S1A 111.6(4) . . ?
F2A C2A S1A 111.3(4) . . ?
F1A C2A S1A 111.5(4) . . ?
S1A O4A Sm1 142.6(6) . . ?
O5B S1B O4B 114.3(11) . . ?
O5B S1B O6B 126.6(10) . . ?
O4B S1B O6B 104.7(18) . . ?
O5B S1B C2B 106.0(6) . . ?
O4B S1B C2B 106.6(13) . . ?
O6B S1B C2B 95.7(15) . . ?
F3B C2B F2B 95.6(12) . . ?
F3B C2B F1B 112.7(10) . . ?
F2B C2B F1B 109.6(12) . . ?
F3B C2B S1B 116.4(10) . . ?
F2B C2B S1B 115.2(9) . . ?
F1B C2B S1B 107.1(8) . . ?
S1B O4B Sm1 168(2) . . ?
C2B F3B F2B 42.3(8) . . ?
C2B F2B F3B 42.1(8) . . ?

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
O8 S2 O7 Sm1 82.09(19) . . . . ?
O9 S2 O7 Sm1 -53.49(19) . . . . ?
C3 S2 O7 Sm1 -163.60(16) . . . . ?
O8 S2 O9 Sm2 -95.5(2) . . . . ?
O7 S2 O9 Sm2 40.4(2) . . . . ?
C3 S2 O9 Sm2 150.20(19) . . . . ?
O11 S3 O10 Sm2 -136.4(2) . . . . ?
O12 S3 O10 Sm2 -0.1(3) . . . . ?
C4 S3 O10 Sm2 109.3(2) . . . . ?
O11 S3 O12 Sm1 121.4(2) . . . . ?
O10 S3 O12 Sm1 -15.0(2) . . . . ?
C4 S3 O12 Sm1 -125.9(2) . . . . ?
O15 S4 O13 Sm2 -91.19(16) . . . . ?
O14 S4 O13 Sm2 45.81(17) 2_566 . . . ?
C5 S4 O13 Sm2 156.05(15) . . . . ?
Sm2 O2 C1 O1 10.3(10) 2_566 . . . ?
Sm2 O2 C1 O3 -169.6(7) 2_566 . . . ?
Sm1 O1 C1 O2 177.9(2) . . . . ?
Sm1 O1 C1 O3 -2.18(19) . . . . ?
Sm2 O3 C1 O2 -2.0(2) . . . . ?
Sm1 O3 C1 O2 -177.92(18) . . . . ?
Sm2 O3 C1 O1 178.10(14) . . . . ?
Sm1 O3 C1 O1 2.16(19) . . . . ?
Sm2 O3 C1 Sm1 175.94(13) . . . . ?
O8 S2 C3 F5 -178.58(19) . . . . ?
O9 S2 C3 F5 -57.4(2) . . . . ?
O7 S2 C3 F5 59.7(2) . . . . ?
O8 S2 C3 F4 60.9(2) . . . . ?
O9 S2 C3 F4 -178.01(19) . . . . ?
O7 S2 C3 F4 -60.9(2) . . . . ?
O8 S2 C3 F6 -57.2(2) . . . . ?
O9 S2 C3 F6 64.0(2) . . . . ?
O7 S2 C3 F6 -178.86(19) . . . . ?
O11 S3 C4 F8 167.36(18) . . . . ?
O10 S3 C4 F8 -71.0(2) . . . . ?
O12 S3 C4 F8 46.9(2) . . . . ?
O11 S3 C4 F9 47.3(2) . . . . ?
O10 S3 C4 F9 168.98(19) . . . . ?
O12 S3 C4 F9 -73.1(2) . . . . ?
O11 S3 C4 F7 -72.6(2) . . . . ?
O10 S3 C4 F7 49.1(2) . . . . ?
O12 S3 C4 F7 166.94(18) . . . . ?
O15 S4 C5 F10 -55.2(2) . . . . ?
O13 S4 C5 F10 66.35(18) . . . . ?
O14 S4 C5 F10 -176.05(16) 2_566 . . . ?
O15 S4 C5 F11 64.8(2) . . . . ?
O13 S4 C5 F11 -173.73(17) . . . . ?
O14 S4 C5 F11 -56.13(19) 2_566 . . . ?
O15 S4 C5 F12 -175.42(17) . . . . ?
O13 S4 C5 F12 -53.90(19) . . . . ?
O14 S4 C5 F12 63.70(19) 2_566 . . . ?
C9 O16 C6 C7 -0.4(4) . . . . ?
Sm1 O16 C6 C7 -179.5(2) . . . . ?
O16 C6 C7 C8 -19.1(4) . . . . ?
C6 C7 C8 C9 30.8(4) . . . . ?
C6 O16 C9 C8 19.6(4) . . . . ?
Sm1 O16 C9 C8 -161.3(2) . . . . ?
C7 C8 C9 O16 -31.3(4) . . . . ?
C13 O17 C10 C11 23.0(4) . . . . ?
Sm1 O17 C10 C11 -159.5(3) . . . . ?
O17 C10 C11 C12 -34.7(4) . . . . ?
C10 C11 C12 C13 33.5(4) . . . . ?
C10 O17 C13 C12 -1.7(3) . . . . ?
Sm1 O17 C13 C12 -179.3(2) . . . . ?
C11 C12 C13 O17 -20.0(4) . . . . ?
C17 O18 C14 C15 16.3(3) . . . . ?
Sm1 O18 C14 C15 -167.90(19) . . . . ?
O18 C14 C15 C16 -32.9(4) . . . . ?
C14 C15 C16 C17 37.1(4) . . . . ?
C14 O18 C17 C16 7.6(3) . . . . ?
Sm1 O18 C17 C16 -168.12(19) . . . . ?
C15 C16 C17 O18 -27.8(4) . . . . ?
C21 O19 C18 C19B 18.6(7) . . . . ?
Sm2 O19 C18 C19B -145.5(7) . . . . ?
C21 O19 C18 C19A -7.9(4) . . . . ?
Sm2 O19 C18 C19A -172.0(4) . . . . ?
O19 C18 C19A C20A 31.7(7) . . . . ?
C18 C19A C20A C21 -42.1(8) . . . . ?
O19 C18 C19B C20B -36.5(16) . . . . ?
C18 C19B C20B C21 40.6(19) . . . . ?
C18 O19 C21 C20B 7.0(8) . . . . ?
Sm2 O19 C21 C20B 171.9(8) . . . . ?
C18 O19 C21 C20A -19.2(4) . . . . ?
Sm2 O19 C21 C20A 145.6(3) . . . . ?
C19B C20B C21 O19 -30.0(17) . . . . ?
C19A C20A C21 O19 38.7(6) . . . . ?
C25B O20 C22 C23B -5.4(10) . . . . ?
Sm2 O20 C22 C23B 169.3(4) . . . . ?
C25A O20 C22 C23A 4.0(15) . . . . ?
Sm2 O20 C22 C23A -174.3(6) . . . . ?
O20 C22 C23A C24A -30.7(10) . . . . ?
C22 C23A C24A C25A 44.6(16) . . . . ?
C22 O20 C25A C24A 24(2) . . . . ?
Sm2 O20 C25A C24A -157.2(9) . . . . ?
C23A C24A C25A O20 -41.6(19) . . . . ?
O20 C22 C23B C24B 29.5(7) . . . . ?
C22 C23B C24B C25B -41.8(12) . . . . ?
C22 O20 C25B C24B -23.4(15) . . . . ?
Sm2 O20 C25B C24B 162.3(7) . . . . ?
C23B C24B C25B O20 40.5(14) . . . . ?
O4A S1A C2A F3A -58.8(6) . . . . ?
O6A S1A C2A F3A 58.0(7) . . . . ?
O5A S1A C2A F3A -177.2(5) . . . . ?
O4A S1A C2A F2A 177.5(6) . . . . ?
O6A S1A C2A F2A -65.7(7) . . . . ?
O5A S1A C2A F2A 59.1(5) . . . . ?
O4A S1A C2A F1A 58.9(6) . . . . ?
O6A S1A C2A F1A 175.8(6) . . . . ?
O5A S1A C2A F1A -59.5(5) . . . . ?
O6A S1A O4A Sm1 94.9(11) . . . . ?
O5A S1A O4A Sm1 -44.4(14) . . . . ?
C2A S1A O4A Sm1 -157.5(11) . . . . ?
O5B S1B C2B F3B 58.8(12) . . . . ?
O4B S1B C2B F3B -63.3(18) . . . . ?
O6B S1B C2B F3B -170.6(14) . . . . ?
O5B S1B C2B F2B 169.6(13) . . . . ?
O4B S1B C2B F2B 47.4(19) . . . . ?
O6B S1B C2B F2B -59.8(16) . . . . ?
O5B S1B C2B F1B -68.3(11) . . . . ?
O4B S1B C2B F1B 169.6(16) . . . . ?
O6B S1B C2B F1B 62.3(14) . . . . ?
O5B S1B O4B Sm1 144(8) . . . . ?
O6B S1B O4B Sm1 1(9) . . . . ?
C2B S1B O4B Sm1 -99(9) . . . . ?
F1B C2B F3B F2B -114.0(12) . . . . ?
S1B C2B F3B F2B 121.8(13) . . . . ?
F1B C2B F2B F3B 116.5(10) . . . . ?
S1B C2B F2B F3B -122.7(14) . . . . ?

_refine_diff_density_max         0.938
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080

####################################################################### 
# 
# 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 1833705'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
#compound 3

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H96 F24 O36 S8 Sm4, 2(C4 H8 O)'
_chemical_formula_sum            'C64 H112 F24 O38 S8 Sm4'
_chemical_formula_weight         2803.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.0196(8)
_cell_length_b                   14.5677(8)
_cell_length_c                   15.4211(9)
_cell_angle_alpha                95.673(2)
_cell_angle_beta                 114.423(2)
_cell_angle_gamma                101.168(2)
_cell_volume                     2559.7(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      2.3694
_cell_measurement_theta_max      26.5519

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.545
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86507
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         29.751
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14501
_reflns_number_gt                11012
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+3.7649P] 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         14501
_refine_ls_number_parameters     724
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0736
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.36897(2) 0.32784(2) 0.71644(2) 0.02162(4) Uani 1 1 d . . . . .
Sm2 Sm -0.01330(2) 0.08328(2) 0.35620(2) 0.01925(4) Uani 1 1 d . . . . .
S1 S 0.19370(7) 0.34900(6) 0.44355(6) 0.02426(16) Uani 1 1 d . . . . .
S2 S 0.04231(7) 0.18217(5) 0.62168(5) 0.02134(15) Uani 1 1 d . . . . .
S3 S 0.25859(6) 0.06471(5) 0.58512(6) 0.02240(15) Uani 1 1 d . . . . .
S4 S 0.51710(8) 0.28068(7) 0.92908(6) 0.0346(2) Uani 1 1 d . . . . .
F1 F 0.0468(2) 0.45032(18) 0.3657(2) 0.0661(8) Uani 1 1 d . . . . .
F2 F 0.0535(2) 0.41550(19) 0.4996(2) 0.0600(7) Uani 1 1 d . . . . .
F3 F 0.1924(2) 0.52369(16) 0.5002(2) 0.0609(7) Uani 1 1 d . . . . .
F4A F -0.0697(16) 0.3147(13) 0.6047(13) 0.053(3) Uani 0.58(5) 1 d . . P A 1
F5A F -0.002(2) 0.2723(16) 0.7452(16) 0.053(3) Uani 0.58(5) 1 d . . P A 1
F6A F -0.1563(10) 0.1858(6) 0.6262(11) 0.051(3) Uani 0.58(5) 1 d . . P A 1
F4B F -0.020(4) 0.3414(16) 0.6271(15) 0.070(5) Uani 0.42(5) 1 d . . P A 2
F5B F -0.031(3) 0.272(2) 0.736(2) 0.052(4) Uani 0.42(5) 1 d . . P A 2
F6B F -0.1568(13) 0.214(3) 0.589(3) 0.096(13) Uani 0.42(5) 1 d . . P A 2
F7 F 0.3215(3) -0.0824(2) 0.5341(3) 0.1163(16) Uani 1 1 d . . . . .
F8 F 0.4470(2) 0.0076(2) 0.6659(2) 0.0672(8) Uani 1 1 d . . . . .
F9 F 0.4212(3) 0.0492(3) 0.5326(2) 0.0842(10) Uani 1 1 d . . . . .
F10 F 0.5485(3) 0.1105(2) 0.9464(2) 0.0819(10) Uani 1 1 d . . . . .
F11 F 0.7046(2) 0.2192(2) 0.9847(2) 0.0792(9) Uani 1 1 d . . . . .
F12 F 0.5836(3) 0.1666(2) 0.8343(2) 0.0862(11) Uani 1 1 d . . . . .
O1 O 0.1010(2) 0.26319(16) 0.39052(17) 0.0285(5) Uani 1 1 d . . . . .
O2 O 0.2629(2) 0.34828(19) 0.54401(18) 0.0405(6) Uani 1 1 d . . . . .
O3 O 0.2587(3) 0.38531(19) 0.3939(2) 0.0468(7) Uani 1 1 d . . . . .
O4 O -0.0054(3) 0.1631(2) 0.51781(18) 0.0474(7) Uani 1 1 d . . . . .
O5 O 0.1541(2) 0.24805(19) 0.6721(2) 0.0467(7) Uani 1 1 d . . . . .
O6 O 0.0267(2) 0.09887(17) 0.66167(19) 0.0375(6) Uani 1 1 d . . . . .
O7 O 0.2068(2) 0.0099(2) 0.6346(2) 0.0525(8) Uani 1 1 d . . . . .
O8 O 0.3315(2) 0.15719(19) 0.6391(2) 0.0528(8) Uani 1 1 d . . . . .
O9 O 0.1822(2) 0.0623(2) 0.4866(2) 0.0490(7) Uani 1 1 d . . . . .
O10 O 0.3968(2) 0.2361(2) 0.8624(2) 0.0475(7) Uani 1 1 d . . . . .
O11 O 0.5419(3) 0.3020(2) 1.0292(2) 0.0600(9) Uani 1 1 d . . . . .
O12 O 0.5660(2) 0.35625(19) 0.89261(19) 0.0405(6) Uani 1 1 d . . . . .
O13 O 0.5383(2) 0.3272(2) 0.6683(2) 0.0482(7) Uani 1 1 d D . . . .
O14 O 0.4732(2) 0.50539(18) 0.73357(19) 0.0427(7) Uani 1 1 d . . . . .
O15 O 0.3034(2) 0.43439(18) 0.81655(18) 0.0384(6) Uani 1 1 d . . . . .
O16 O -0.1794(2) 0.1680(2) 0.2782(2) 0.0432(7) Uani 1 1 d . . . . .
O17 O 0.1329(2) 0.07494(17) 0.27918(17) 0.0307(5) Uani 1 1 d . . . . .
O18 O -0.1248(2) 0.00963(18) 0.17169(16) 0.0336(6) Uani 1 1 d . . . . .
C1 C 0.1171(4) 0.4395(3) 0.4524(3) 0.0430(9) Uani 1 1 d . . . . .
C2 C -0.0508(3) 0.2476(3) 0.6479(3) 0.0388(9) Uani 1 1 d . . . . .
C3 C 0.3671(3) 0.0059(3) 0.5783(3) 0.0386(9) Uani 1 1 d . . . . .
C4 C 0.5920(4) 0.1891(3) 0.9228(3) 0.0520(11) Uani 1 1 d . . . . .
C5A C 0.5134(12) 0.3029(10) 0.5672(8) 0.035(3) Uani 0.54(2) 1 d . . P B 1
H5A H 0.486183 0.353378 0.532159 0.042 Uiso 0.54(2) 1 calc R U P B 1
H5B H 0.453260 0.241502 0.534794 0.042 Uiso 0.54(2) 1 calc R U P B 1
C6A C 0.6305(11) 0.2952(14) 0.5711(10) 0.059(4) Uani 0.54(2) 1 d . . P B 1
H6A H 0.638444 0.309842 0.512526 0.071 Uiso 0.54(2) 1 calc R U P B 1
H6B H 0.644606 0.231811 0.581298 0.071 Uiso 0.54(2) 1 calc R U P B 1
C7A C 0.7181(13) 0.3832(12) 0.6718(12) 0.054(4) Uani 0.54(2) 1 d . . P B 1
H7A H 0.796212 0.371970 0.706580 0.065 Uiso 0.54(2) 1 calc R U P B 1
H7B H 0.727041 0.446924 0.654460 0.065 Uiso 0.54(2) 1 calc R U P B 1
C8A C 0.6595(9) 0.3752(17) 0.7245(10) 0.065(5) Uani 0.54(2) 1 d . . P B 1
H8A H 0.666422 0.439810 0.756866 0.078 Uiso 0.54(2) 1 calc R U P B 1
H8B H 0.695286 0.339726 0.775814 0.078 Uiso 0.54(2) 1 calc R U P B 1
C5B C 0.5378(19) 0.2885(14) 0.5778(11) 0.069(8) Uani 0.46(2) 1 d D . P B 2
H5C H 0.467008 0.293138 0.521629 0.083 Uiso 0.46(2) 1 calc R U P B 2
H5D H 0.539345 0.220575 0.574419 0.083 Uiso 0.46(2) 1 calc R U P B 2
C6B C 0.6420(12) 0.3455(16) 0.5774(11) 0.059(4) Uani 0.46(2) 1 d D . P B 2
H6C H 0.633633 0.409240 0.563505 0.071 Uiso 0.46(2) 1 calc R U P B 2
H6D H 0.663636 0.312836 0.530560 0.071 Uiso 0.46(2) 1 calc R U P B 2
C7B C 0.7246(16) 0.351(3) 0.6774(11) 0.099(10) Uani 0.46(2) 1 d D . P B 2
H7C H 0.760141 0.296592 0.682136 0.119 Uiso 0.46(2) 1 calc R U P B 2
H7D H 0.787642 0.411074 0.700631 0.119 Uiso 0.46(2) 1 calc R U P B 2
C8B C 0.6612(6) 0.349(2) 0.7357(11) 0.075(8) Uani 0.46(2) 1 d D . P B 2
H8C H 0.685513 0.412129 0.779411 0.090 Uiso 0.46(2) 1 calc R U P B 2
H8D H 0.676629 0.300053 0.775891 0.090 Uiso 0.46(2) 1 calc R U P B 2
C9 C 0.4881(5) 0.5479(3) 0.6584(3) 0.0579(13) Uani 1 1 d . . . . .
H9A H 0.410946 0.544269 0.604659 0.070 Uiso 1 1 calc R U . . .
H9B H 0.530716 0.513333 0.632049 0.070 Uiso 1 1 calc R U . . .
C10 C 0.5546(4) 0.6482(3) 0.6999(4) 0.0532(12) Uani 1 1 d . . . . .
H10A H 0.504293 0.691453 0.673790 0.064 Uiso 1 1 calc R U . . .
H10B H 0.621745 0.663057 0.684279 0.064 Uiso 1 1 calc R U . . .
C11 C 0.5957(5) 0.6593(4) 0.8068(4) 0.0739(16) Uani 1 1 d . . . . .
H11A H 0.682139 0.678287 0.840769 0.089 Uiso 1 1 calc R U . . .
H11B H 0.566316 0.709156 0.830627 0.089 Uiso 1 1 calc R U . . .
C12 C 0.5514(5) 0.5683(3) 0.8254(3) 0.0666(15) Uani 1 1 d . . . . .
H12A H 0.616844 0.540800 0.861397 0.080 Uiso 1 1 calc R U . . .
H12B H 0.509505 0.576804 0.865242 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2365(5) 0.4983(3) 0.7730(4) 0.0583(13) Uani 1 1 d . . . . .
H13A H 0.173987 0.465580 0.707754 0.070 Uiso 1 1 calc R U . . .
H13B H 0.287173 0.553957 0.765635 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1850(4) 0.5301(4) 0.8351(3) 0.0654(15) Uani 1 1 d . . . . .
H14A H 0.099548 0.519264 0.796994 0.079 Uiso 1 1 calc R U . . .
H14B H 0.219781 0.599026 0.864089 0.079 Uiso 1 1 calc R U . . .
C15 C 0.2114(4) 0.4722(4) 0.9122(3) 0.0554(12) Uani 1 1 d . . . . .
H15A H 0.237020 0.512641 0.976642 0.066 Uiso 1 1 calc R U . . .
H15B H 0.141902 0.420346 0.898487 0.066 Uiso 1 1 calc R U . . .
C16 C 0.3063(5) 0.4328(4) 0.9091(3) 0.0637(14) Uani 1 1 d . . . . .
H16A H 0.382617 0.471679 0.960647 0.076 Uiso 1 1 calc R U . . .
H16B H 0.295260 0.366499 0.919991 0.076 Uiso 1 1 calc R U . . .
C17 C -0.1760(4) 0.2593(3) 0.3256(4) 0.0613(14) Uani 1 1 d . . . . .
H17A H -0.157540 0.310066 0.292119 0.074 Uiso 1 1 calc R U . . .
H17B H -0.116005 0.275116 0.394173 0.074 Uiso 1 1 calc R U . . .
C18 C -0.2952(5) 0.2501(4) 0.3200(5) 0.0775(17) Uani 1 1 d . . . . .
H18A H -0.314885 0.312455 0.319323 0.093 Uiso 1 1 calc R U . . .
H18B H -0.301187 0.224396 0.375292 0.093 Uiso 1 1 calc R U . . .
C19 C -0.3735(4) 0.1805(4) 0.2243(4) 0.0649(14) Uani 1 1 d . . . . .
H19A H -0.440674 0.139236 0.228533 0.078 Uiso 1 1 calc R U . . .
H19B H -0.403576 0.215247 0.170954 0.078 Uiso 1 1 calc R U . . .
C20 C -0.2989(4) 0.1222(4) 0.2072(3) 0.0586(13) Uani 1 1 d . . . . .
H20A H -0.322699 0.056135 0.215374 0.070 Uiso 1 1 calc R U . . .
H20B H -0.306339 0.119923 0.140399 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2436(3) 0.1436(3) 0.3115(3) 0.0429(10) Uani 1 1 d . . . . .
H21A H 0.279522 0.166522 0.382783 0.051 Uiso 1 1 calc R U . . .
H21B H 0.232968 0.199143 0.279698 0.051 Uiso 1 1 calc R U . . .
C22 C 0.3202(3) 0.0937(3) 0.2841(3) 0.0448(10) Uani 1 1 d . . . . .
H22A H 0.400879 0.110978 0.337011 0.054 Uiso 1 1 calc R U . . .
H22B H 0.322488 0.110169 0.224032 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2627(4) -0.0111(3) 0.2682(3) 0.0430(9) Uani 1 1 d . . . . .
H23A H 0.277720 -0.050011 0.220551 0.052 Uiso 1 1 calc R U . . .
H23B H 0.290261 -0.034520 0.329897 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1354(3) -0.0130(3) 0.2293(3) 0.0372(8) Uani 1 1 d . . . . .
H24A H 0.100267 -0.016328 0.158238 0.045 Uiso 1 1 calc R U . . .
H24B H 0.091935 -0.068657 0.243201 0.045 Uiso 1 1 calc R U . . .
C25 C -0.1205(4) 0.0579(3) 0.0954(3) 0.0443(10) Uani 1 1 d . . . . .
H25A H -0.038813 0.081417 0.105998 0.053 Uiso 1 1 calc R U . . .
H25B H -0.155189 0.112902 0.093529 0.053 Uiso 1 1 calc R U . . .
C26 C -0.1896(5) -0.0146(4) 0.0028(3) 0.0748(17) Uani 1 1 d . . . . .
H26A H -0.230524 0.015489 -0.051899 0.090 Uiso 1 1 calc R U . . .
H26B H -0.138724 -0.048384 -0.013347 0.090 Uiso 1 1 calc R U . . .
C27 C -0.2745(5) -0.0812(4) 0.0246(3) 0.0837(19) Uani 1 1 d . . . . .
H27A H -0.300352 -0.145715 -0.016504 0.100 Uiso 1 1 calc R U . . .
H27B H -0.343743 -0.056962 0.014409 0.100 Uiso 1 1 calc R U . . .
C28 C -0.2052(4) -0.0827(3) 0.1294(3) 0.0588(14) Uani 1 1 d . . . . .
H28A H -0.257095 -0.094902 0.161551 0.071 Uiso 1 1 calc R U . . .
H28B H -0.162871 -0.133162 0.136095 0.071 Uiso 1 1 calc R U . . .
O19 O 0.0738(5) 0.2427(3) 0.0750(4) 0.1171(18) Uani 1 1 d . . . . .
C29A C 0.0747(12) 0.3129(11) 0.1383(11) 0.079(2) Uani 0.630(12) 1 d . U P C -1
H29A H 0.151371 0.331981 0.196359 0.095 Uiso 0.630(12) 1 calc R U P C -1
H29B H 0.013702 0.290136 0.159427 0.095 Uiso 0.630(12) 1 calc R U P C -1
C30A C 0.0524(11) 0.3966(9) 0.0917(8) 0.0784(19) Uani 0.630(12) 1 d . U P C -1
H30A H 0.125180 0.436198 0.094754 0.094 Uiso 0.630(12) 1 calc R U P C -1
H30B H 0.019920 0.436677 0.124010 0.094 Uiso 0.630(12) 1 calc R U P C -1
C31A C -0.0359(10) 0.3524(9) -0.0131(9) 0.0800(19) Uani 0.630(12) 1 d . U P C
-1
H31A H -0.116887 0.346459 -0.022106 0.096 Uiso 0.630(12) 1 calc R U P C -1
H31B H -0.021786 0.390546 -0.058685 0.096 Uiso 0.630(12) 1 calc R U P C -1
C32A C -0.0127(13) 0.2551(9) -0.0270(8) 0.081(2) Uani 0.630(12) 1 d . U P C -1
H32A H 0.022035 0.251273 -0.073046 0.098 Uiso 0.630(12) 1 calc R U P C -1
H32B H -0.086501 0.204124 -0.053258 0.098 Uiso 0.630(12) 1 calc R U P C -1
C29B C 0.037(2) 0.3165(18) 0.1267(18) 0.079(2) Uani 0.370(12) 1 d D U P C 2
H29C H -0.032730 0.286796 0.135256 0.094 Uiso 0.370(12) 1 calc R U P C 2
H29D H 0.101017 0.351064 0.190484 0.094 Uiso 0.370(12) 1 calc R U P C 2
C30B C 0.010(2) 0.3778(15) 0.0562(15) 0.0797(18) Uani 0.370(12) 1 d D U P C 2
H30C H 0.080702 0.427324 0.067476 0.096 Uiso 0.370(12) 1 calc R U P C 2
H30D H -0.050701 0.408977 0.056957 0.096 Uiso 0.370(12) 1 calc R U P C 2
C31B C -0.0337(18) 0.3068(18) -0.0375(15) 0.078(2) Uani 0.370(12) 1 d . U P C 2
H31C H -0.113419 0.267000 -0.056754 0.094 Uiso 0.370(12) 1 calc R U P C 2
H31D H -0.033350 0.339054 -0.090978 0.094 Uiso 0.370(12) 1 calc R U P C 2
C32B C 0.053(2) 0.2494(14) -0.0106(14) 0.079(3) Uani 0.370(12) 1 d . U P C 2
H32C H 0.020430 0.185571 -0.053801 0.094 Uiso 0.370(12) 1 calc R U P C 2
H32D H 0.124769 0.281988 -0.014342 0.094 Uiso 0.370(12) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O8 2.511(3) . ?
Sm1 O2 2.519(2) . ?
Sm1 O5 2.578(2) . ?
Sm1 O15 2.579(2) . ?
Sm1 O13 2.602(3) . ?
Sm1 O14 2.609(2) . ?
Sm1 O10 2.663(3) . ?
Sm1 O12 2.781(3) . ?
Sm1 S4 3.2670(9) . ?
Sm2 O18 2.595(2) . ?
Sm2 O4 2.597(2) . ?
Sm2 O6 2.604(2) 2_556 ?
Sm2 O9 2.609(2) . ?
Sm2 O16 2.612(2) . ?
Sm2 O1 2.632(2) . ?
Sm2 O17 2.642(2) . ?
Sm2 O7 2.687(3) 2_556 ?
S1 O3 1.423(3) . ?
S1 O2 1.437(2) . ?
S1 O1 1.444(2) . ?
S1 C1 1.827(4) . ?
S2 O5 1.421(3) . ?
S2 O6 1.432(2) . ?
S2 O4 1.432(3) . ?
S2 C2 1.822(4) . ?
S3 O7 1.418(3) . ?
S3 O9 1.423(3) . ?
S3 O8 1.428(3) . ?
S3 C3 1.821(4) . ?
S4 O11 1.427(3) . ?
S4 O10 1.441(3) . ?
S4 O12 1.442(3) . ?
S4 C4 1.815(5) . ?
F1 C1 1.317(5) . ?
F2 C1 1.332(5) . ?
F3 C1 1.329(4) . ?
F4A C2 1.244(11) . ?
F5A C2 1.34(2) . ?
F6A C2 1.374(9) . ?
F4B C2 1.45(2) . ?
F5B C2 1.28(3) . ?
F6B C2 1.259(12) . ?
F7 C3 1.291(5) . ?
F8 C3 1.315(5) . ?
F9 C3 1.311(5) . ?
F10 C4 1.330(5) . ?
F11 C4 1.329(5) . ?
F12 C4 1.325(5) . ?
O13 C8A 1.432(12) . ?
O13 C5A 1.445(10) . ?
O13 C5B 1.449(4) . ?
O13 C8B 1.450(4) . ?
O14 C9 1.431(5) . ?
O14 C12 1.439(5) . ?
O15 C16 1.415(5) . ?
O15 C13 1.425(5) . ?
O16 C17 1.437(5) . ?
O16 C20 1.452(5) . ?
O17 C24 1.440(4) . ?
O17 C21 1.440(4) . ?
O18 C28 1.431(4) . ?
O18 C25 1.444(4) . ?
C5A C6A 1.527(15) . ?
C5A H5A 0.9900 . ?
C5A H5B 0.9900 . ?
C6A C7A 1.712(19) . ?
C6A H6A 0.9900 . ?
C6A H6B 0.9900 . ?
C7A C8A 1.323(14) . ?
C7A H7A 0.9900 . ?
C7A H7B 0.9900 . ?
C8A H8A 0.9900 . ?
C8A H8B 0.9900 . ?
C5B C6B 1.450(4) . ?
C5B H5C 0.9900 . ?
C5B H5D 0.9900 . ?
C6B C7B 1.451(4) . ?
C6B H6C 0.9900 . ?
C6B H6D 0.9900 . ?
C7B C8B 1.449(4) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B H8C 0.9900 . ?
C8B H8D 0.9900 . ?
C9 C10 1.470(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.489(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.444(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.464(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.489(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.475(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.497(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.491(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.507(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.510(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.505(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.495(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.494(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.496(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
O19 C32B 1.250(18) . ?
O19 C29A 1.337(15) . ?
O19 C29B 1.54(3) . ?
O19 C32A 1.563(14) . ?
C29A C30A 1.491(14) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.523(14) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.520(15) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C29B C30B 1.450(4) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.51(3) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.48(3) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?

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 Sm1 O2 84.26(10) . . ?
O8 Sm1 O5 73.94(9) . . ?
O2 Sm1 O5 77.22(10) . . ?
O8 Sm1 O15 141.90(9) . . ?
O2 Sm1 O15 105.11(9) . . ?
O5 Sm1 O15 72.47(9) . . ?
O8 Sm1 O13 75.39(9) . . ?
O2 Sm1 O13 82.87(9) . . ?
O5 Sm1 O13 144.76(9) . . ?
O15 Sm1 O13 141.61(9) . . ?
O8 Sm1 O14 145.77(10) . . ?
O2 Sm1 O14 80.17(8) . . ?
O5 Sm1 O14 130.64(9) . . ?
O15 Sm1 O14 72.03(9) . . ?
O13 Sm1 O14 72.57(9) . . ?
O8 Sm1 O10 76.69(11) . . ?
O2 Sm1 O10 153.34(8) . . ?
O5 Sm1 O10 79.66(9) . . ?
O15 Sm1 O10 80.09(9) . . ?
O13 Sm1 O10 109.58(10) . . ?
O14 Sm1 O10 125.59(8) . . ?
O8 Sm1 O12 104.23(9) . . ?
O2 Sm1 O12 153.70(8) . . ?
O5 Sm1 O12 128.93(9) . . ?
O15 Sm1 O12 83.70(9) . . ?
O13 Sm1 O12 75.54(9) . . ?
O14 Sm1 O12 79.16(8) . . ?
O10 Sm1 O12 51.62(8) . . ?
O8 Sm1 S4 89.60(8) . . ?
O2 Sm1 S4 172.91(7) . . ?
O5 Sm1 S4 104.50(7) . . ?
O15 Sm1 S4 81.91(6) . . ?
O13 Sm1 S4 92.17(7) . . ?
O14 Sm1 S4 103.22(6) . . ?
O10 Sm1 S4 25.62(6) . . ?
O12 Sm1 S4 26.03(5) . . ?
O18 Sm2 O4 151.68(9) . . ?
O18 Sm2 O6 73.18(8) . 2_556 ?
O4 Sm2 O6 114.66(8) . 2_556 ?
O18 Sm2 O9 129.64(9) . . ?
O4 Sm2 O9 77.31(9) . . ?
O6 Sm2 O9 72.31(9) 2_556 . ?
O18 Sm2 O16 72.04(9) . . ?
O4 Sm2 O16 83.30(9) . . ?
O6 Sm2 O16 128.67(9) 2_556 . ?
O9 Sm2 O16 156.61(10) . . ?
O18 Sm2 O1 112.11(7) . . ?
O4 Sm2 O1 74.13(8) . . ?
O6 Sm2 O1 152.64(8) 2_556 . ?
O9 Sm2 O1 85.43(9) . . ?
O16 Sm2 O1 76.70(8) . . ?
O18 Sm2 O17 68.84(8) . . ?
O4 Sm2 O17 137.73(9) . . ?
O6 Sm2 O17 80.74(8) 2_556 . ?
O9 Sm2 O17 70.33(8) . . ?
O16 Sm2 O17 118.83(8) . . ?
O1 Sm2 O17 76.83(7) . . ?
O18 Sm2 O7 85.41(9) . 2_556 ?
O4 Sm2 O7 73.17(10) . 2_556 ?
O6 Sm2 O7 70.07(9) 2_556 2_556 ?
O9 Sm2 O7 115.07(9) . 2_556 ?
O16 Sm2 O7 70.61(9) . 2_556 ?
O1 Sm2 O7 135.73(9) . 2_556 ?
O17 Sm2 O7 145.72(9) . 2_556 ?
O3 S1 O2 114.83(18) . . ?
O3 S1 O1 115.22(16) . . ?
O2 S1 O1 114.40(15) . . ?
O3 S1 C1 104.17(19) . . ?
O2 S1 C1 102.01(18) . . ?
O1 S1 C1 103.94(17) . . ?
O5 S2 O6 115.39(18) . . ?
O5 S2 O4 115.78(19) . . ?
O6 S2 O4 113.96(16) . . ?
O5 S2 C2 102.15(17) . . ?
O6 S2 C2 102.72(18) . . ?
O4 S2 C2 104.35(18) . . ?
O7 S3 O9 114.74(18) . . ?
O7 S3 O8 115.2(2) . . ?
O9 S3 O8 114.6(2) . . ?
O7 S3 C3 104.83(19) . . ?
O9 S3 C3 104.68(18) . . ?
O8 S3 C3 100.46(17) . . ?
O11 S4 O10 115.8(2) . . ?
O11 S4 O12 116.24(19) . . ?
O10 S4 O12 110.78(15) . . ?
O11 S4 C4 104.0(2) . . ?
O10 S4 C4 104.0(2) . . ?
O12 S4 C4 104.3(2) . . ?
O11 S4 Sm1 143.21(15) . . ?
O10 S4 Sm1 53.05(11) . . ?
O12 S4 Sm1 57.82(11) . . ?
C4 S4 Sm1 112.67(15) . . ?
S1 O1 Sm2 156.58(14) . . ?
S1 O2 Sm1 173.31(17) . . ?
S2 O4 Sm2 151.63(18) . . ?
S2 O5 Sm1 158.41(17) . . ?
S2 O6 Sm2 145.96(15) . 2_556 ?
S3 O7 Sm2 149.18(17) . 2_556 ?
S3 O8 Sm1 153.97(17) . . ?
S3 O9 Sm2 150.54(18) . . ?
S4 O10 Sm1 101.33(13) . . ?
S4 O12 Sm1 96.15(12) . . ?
C8A O13 C5A 109.4(8) . . ?
C5B O13 C8B 102.1(13) . . ?
C8A O13 Sm1 127.7(6) . . ?
C5A O13 Sm1 120.2(6) . . ?
C5B O13 Sm1 131.4(8) . . ?
C8B O13 Sm1 125.4(8) . . ?
C9 O14 C12 108.1(3) . . ?
C9 O14 Sm1 126.2(2) . . ?
C12 O14 Sm1 123.7(2) . . ?
C16 O15 C13 108.2(3) . . ?
C16 O15 Sm1 130.8(2) . . ?
C13 O15 Sm1 120.2(2) . . ?
C17 O16 C20 108.7(3) . . ?
C17 O16 Sm2 121.4(2) . . ?
C20 O16 Sm2 126.4(3) . . ?
C24 O17 C21 109.0(3) . . ?
C24 O17 Sm2 122.84(19) . . ?
C21 O17 Sm2 124.1(2) . . ?
C28 O18 C25 109.4(3) . . ?
C28 O18 Sm2 125.4(2) . . ?
C25 O18 Sm2 125.1(2) . . ?
F1 C1 F3 107.7(3) . . ?
F1 C1 F2 108.2(4) . . ?
F3 C1 F2 108.0(3) . . ?
F1 C1 S1 111.3(3) . . ?
F3 C1 S1 110.8(3) . . ?
F2 C1 S1 110.8(3) . . ?
F6B C2 F5B 115.1(18) . . ?
F4A C2 F5A 114.8(16) . . ?
F4A C2 F6A 108.5(6) . . ?
F5A C2 F6A 102.6(10) . . ?
F6B C2 F4B 103.8(16) . . ?
F5B C2 F4B 99.3(17) . . ?
F4A C2 S2 115.2(6) . . ?
F6B C2 S2 112.1(6) . . ?
F5B C2 S2 118.8(12) . . ?
F5A C2 S2 105.3(10) . . ?
F6A C2 S2 109.7(5) . . ?
F4B C2 S2 105.0(13) . . ?
F7 C3 F9 108.0(4) . . ?
F7 C3 F8 107.5(4) . . ?
F9 C3 F8 107.1(3) . . ?
F7 C3 S3 112.3(3) . . ?
F9 C3 S3 111.2(3) . . ?
F8 C3 S3 110.6(3) . . ?
F12 C4 F11 108.0(4) . . ?
F12 C4 F10 108.7(4) . . ?
F11 C4 F10 106.9(4) . . ?
F12 C4 S4 111.0(3) . . ?
F11 C4 S4 110.7(3) . . ?
F10 C4 S4 111.3(4) . . ?
O13 C5A C6A 103.7(11) . . ?
O13 C5A H5A 111.0 . . ?
C6A C5A H5A 111.0 . . ?
O13 C5A H5B 111.0 . . ?
C6A C5A H5B 111.0 . . ?
H5A C5A H5B 109.0 . . ?
C5A C6A C7A 97.4(11) . . ?
C5A C6A H6A 112.3 . . ?
C7A C6A H6A 112.3 . . ?
C5A C6A H6B 112.3 . . ?
C7A C6A H6B 112.3 . . ?
H6A C6A H6B 109.9 . . ?
C8A C7A C6A 102.2(12) . . ?
C8A C7A H7A 111.3 . . ?
C6A C7A H7A 111.3 . . ?
C8A C7A H7B 111.3 . . ?
C6A C7A H7B 111.3 . . ?
H7A C7A H7B 109.2 . . ?
C7A C8A O13 113.2(12) . . ?
C7A C8A H8A 108.9 . . ?
O13 C8A H8A 108.9 . . ?
C7A C8A H8B 108.9 . . ?
O13 C8A H8B 108.9 . . ?
H8A C8A H8B 107.8 . . ?
O13 C5B C6B 105.9(10) . . ?
O13 C5B H5C 110.5 . . ?
C6B C5B H5C 110.5 . . ?
O13 C5B H5D 110.5 . . ?
C6B C5B H5D 110.5 . . ?
H5C C5B H5D 108.7 . . ?
C5B C6B C7B 99.2(18) . . ?
C5B C6B H6C 111.9 . . ?
C7B C6B H6C 111.9 . . ?
C5B C6B H6D 111.9 . . ?
C7B C6B H6D 111.9 . . ?
H6C C6B H6D 109.6 . . ?
C8B C7B C6B 107.7(14) . . ?
C8B C7B H7C 110.2 . . ?
C6B C7B H7C 110.2 . . ?
C8B C7B H7D 110.2 . . ?
C6B C7B H7D 110.2 . . ?
H7C C7B H7D 108.5 . . ?
C7B C8B O13 106.6(13) . . ?
C7B C8B H8C 110.4 . . ?
O13 C8B H8C 110.4 . . ?
C7B C8B H8D 110.4 . . ?
O13 C8B H8D 110.4 . . ?
H8C C8B H8D 108.6 . . ?
O14 C9 C10 108.4(4) . . ?
O14 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O14 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C9 C10 C11 105.8(4) . . ?
C9 C10 H10A 110.6 . . ?
C11 C10 H10A 110.6 . . ?
C9 C10 H10B 110.6 . . ?
C11 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C12 C11 C10 107.5(4) . . ?
C12 C11 H11A 110.2 . . ?
C10 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
C10 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O14 C12 C11 108.5(4) . . ?
O14 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O14 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O15 C13 C14 108.9(4) . . ?
O15 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
O15 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 C15 105.8(4) . . ?
C13 C14 H14A 110.6 . . ?
C15 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
C15 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C16 C15 C14 104.7(4) . . ?
C16 C15 H15A 110.8 . . ?
C14 C15 H15A 110.8 . . ?
C16 C15 H15B 110.8 . . ?
C14 C15 H15B 110.8 . . ?
H15A C15 H15B 108.9 . . ?
O15 C16 C15 108.0(4) . . ?
O15 C16 H16A 110.1 . . ?
C15 C16 H16A 110.1 . . ?
O15 C16 H16B 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O16 C17 C18 105.7(4) . . ?
O16 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
O16 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C17 C18 C19 102.8(5) . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
C19 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
C20 C19 C18 105.7(4) . . ?
C20 C19 H19A 110.6 . . ?
C18 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
O16 C20 C19 106.8(4) . . ?
O16 C20 H20A 110.4 . . ?
C19 C20 H20A 110.4 . . ?
O16 C20 H20B 110.4 . . ?
C19 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
O17 C21 C22 107.0(3) . . ?
O17 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O17 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
C21 C22 C23 103.8(3) . . ?
C21 C22 H22A 111.0 . . ?
C23 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C24 C23 C22 102.5(3) . . ?
C24 C23 H23A 111.3 . . ?
C22 C23 H23A 111.3 . . ?
C24 C23 H23B 111.3 . . ?
C22 C23 H23B 111.3 . . ?
H23A C23 H23B 109.2 . . ?
O17 C24 C23 105.1(3) . . ?
O17 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
O17 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
O18 C25 C26 105.9(4) . . ?
O18 C25 H25A 110.5 . . ?
C26 C25 H25A 110.5 . . ?
O18 C25 H25B 110.5 . . ?
C26 C25 H25B 110.5 . . ?
H25A C25 H25B 108.7 . . ?
C27 C26 C25 103.3(4) . . ?
C27 C26 H26A 111.1 . . ?
C25 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
C25 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
C26 C27 C28 103.0(4) . . ?
C26 C27 H27A 111.2 . . ?
C28 C27 H27A 111.2 . . ?
C26 C27 H27B 111.2 . . ?
C28 C27 H27B 111.2 . . ?
H27A C27 H27B 109.1 . . ?
O18 C28 C27 105.8(4) . . ?
O18 C28 H28A 110.6 . . ?
C27 C28 H28A 110.6 . . ?
O18 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C32B O19 C29B 114.3(12) . . ?
C29A O19 C32A 104.9(8) . . ?
O19 C29A C30A 109.7(11) . . ?
O19 C29A H29A 109.7 . . ?
C30A C29A H29A 109.7 . . ?
O19 C29A H29B 109.7 . . ?
C30A C29A H29B 109.7 . . ?
H29A C29A H29B 108.2 . . ?
C29A C30A C31A 104.3(10) . . ?
C29A C30A H30A 110.9 . . ?
C31A C30A H30A 110.9 . . ?
C29A C30A H30B 110.9 . . ?
C31A C30A H30B 110.9 . . ?
H30A C30A H30B 108.9 . . ?
C32A C31A C30A 102.3(10) . . ?
C32A C31A H31A 111.3 . . ?
C30A C31A H31A 111.3 . . ?
C32A C31A H31B 111.3 . . ?
C30A C31A H31B 111.3 . . ?
H31A C31A H31B 109.2 . . ?
C31A C32A O19 107.1(8) . . ?
C31A C32A H32A 110.3 . . ?
O19 C32A H32A 110.3 . . ?
C31A C32A H32B 110.3 . . ?
O19 C32A H32B 110.3 . . ?
H32A C32A H32B 108.5 . . ?
C30B C29B O19 99.2(17) . . ?
C30B C29B H29C 111.9 . . ?
O19 C29B H29C 111.9 . . ?
C30B C29B H29D 111.9 . . ?
O19 C29B H29D 111.9 . . ?
H29C C29B H29D 109.6 . . ?
C29B C30B C31B 101.2(18) . . ?
C29B C30B H30C 111.5 . . ?
C31B C30B H30C 111.5 . . ?
C29B C30B H30D 111.5 . . ?
C31B C30B H30D 111.5 . . ?
H30C C30B H30D 109.3 . . ?
C32B C31B C30B 101.6(16) . . ?
C32B C31B H31C 111.4 . . ?
C30B C31B H31C 111.4 . . ?
C32B C31B H31D 111.4 . . ?
C30B C31B H31D 111.4 . . ?
H31C C31B H31D 109.3 . . ?
O19 C32B C31B 104.1(15) . . ?
O19 C32B H32C 110.9 . . ?
C31B C32B H32C 110.9 . . ?
O19 C32B H32D 110.9 . . ?
C31B C32B H32D 110.9 . . ?
H32C C32B H32D 109.0 . . ?

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
O3 S1 O1 Sm2 118.9(4) . . . . ?
O2 S1 O1 Sm2 -17.4(4) . . . . ?
C1 S1 O1 Sm2 -127.8(4) . . . . ?
O5 S2 O4 Sm2 74.8(4) . . . . ?
O6 S2 O4 Sm2 -62.6(4) . . . . ?
C2 S2 O4 Sm2 -173.9(4) . . . . ?
O6 S2 O5 Sm1 91.2(5) . . . . ?
O4 S2 O5 Sm1 -45.5(6) . . . . ?
C2 S2 O5 Sm1 -158.2(5) . . . . ?
O5 S2 O6 Sm2 -104.5(3) . . . 2_556 ?
O4 S2 O6 Sm2 33.1(4) . . . 2_556 ?
C2 S2 O6 Sm2 145.3(3) . . . 2_556 ?
O9 S3 O7 Sm2 -16.4(5) . . . 2_556 ?
O8 S3 O7 Sm2 120.0(4) . . . 2_556 ?
C3 S3 O7 Sm2 -130.6(4) . . . 2_556 ?
O7 S3 O8 Sm1 -71.8(5) . . . . ?
O9 S3 O8 Sm1 64.6(5) . . . . ?
C3 S3 O8 Sm1 176.2(5) . . . . ?
O7 S3 O9 Sm2 53.1(4) . . . . ?
O8 S3 O9 Sm2 -83.5(4) . . . . ?
C3 S3 O9 Sm2 167.4(4) . . . . ?
O11 S4 O10 Sm1 138.57(17) . . . . ?
O12 S4 O10 Sm1 3.5(2) . . . . ?
C4 S4 O10 Sm1 -108.05(18) . . . . ?
O11 S4 O12 Sm1 -138.14(17) . . . . ?
O10 S4 O12 Sm1 -3.30(19) . . . . ?
C4 S4 O12 Sm1 108.02(17) . . . . ?
O3 S1 C1 F1 60.8(3) . . . . ?
O2 S1 C1 F1 -179.5(3) . . . . ?
O1 S1 C1 F1 -60.3(3) . . . . ?
O3 S1 C1 F3 -59.0(3) . . . . ?
O2 S1 C1 F3 60.8(3) . . . . ?
O1 S1 C1 F3 180.0(3) . . . . ?
O3 S1 C1 F2 -178.8(3) . . . . ?
O2 S1 C1 F2 -59.0(3) . . . . ?
O1 S1 C1 F2 60.2(3) . . . . ?
O5 S2 C2 F4A 72.9(12) . . . . ?
O6 S2 C2 F4A -167.2(12) . . . . ?
O4 S2 C2 F4A -48.0(12) . . . . ?
O5 S2 C2 F6B 161(3) . . . . ?
O6 S2 C2 F6B -79(3) . . . . ?
O4 S2 C2 F6B 40(3) . . . . ?
O5 S2 C2 F5B -61.0(18) . . . . ?
O6 S2 C2 F5B 58.9(18) . . . . ?
O4 S2 C2 F5B 178.1(18) . . . . ?
O5 S2 C2 F5A -54.6(11) . . . . ?
O6 S2 C2 F5A 65.2(11) . . . . ?
O4 S2 C2 F5A -175.6(11) . . . . ?
O5 S2 C2 F6A -164.4(7) . . . . ?
O6 S2 C2 F6A -44.5(7) . . . . ?
O4 S2 C2 F6A 74.7(7) . . . . ?
O5 S2 C2 F4B 48.7(12) . . . . ?
O6 S2 C2 F4B 168.6(12) . . . . ?
O4 S2 C2 F4B -72.2(12) . . . . ?
O7 S3 C3 F7 58.1(4) . . . . ?
O9 S3 C3 F7 -63.0(4) . . . . ?
O8 S3 C3 F7 177.9(4) . . . . ?
O7 S3 C3 F9 179.2(3) . . . . ?
O9 S3 C3 F9 58.1(3) . . . . ?
O8 S3 C3 F9 -61.0(3) . . . . ?
O7 S3 C3 F8 -61.9(3) . . . . ?
O9 S3 C3 F8 176.9(3) . . . . ?
O8 S3 C3 F8 57.8(3) . . . . ?
O11 S4 C4 F12 -175.6(4) . . . . ?
O10 S4 C4 F12 62.9(4) . . . . ?
O12 S4 C4 F12 -53.3(4) . . . . ?
Sm1 S4 C4 F12 7.4(4) . . . . ?
O11 S4 C4 F11 -55.6(4) . . . . ?
O10 S4 C4 F11 -177.2(3) . . . . ?
O12 S4 C4 F11 66.7(4) . . . . ?
Sm1 S4 C4 F11 127.4(3) . . . . ?
O11 S4 C4 F10 63.2(4) . . . . ?
O10 S4 C4 F10 -58.4(3) . . . . ?
O12 S4 C4 F10 -174.5(3) . . . . ?
Sm1 S4 C4 F10 -113.8(3) . . . . ?
C8A O13 C5A C6A 26(2) . . . . ?
Sm1 O13 C5A C6A -171.2(10) . . . . ?
O13 C5A C6A C7A -34.5(15) . . . . ?
C5A C6A C7A C8A 34.2(16) . . . . ?
C6A C7A C8A O13 -20.8(19) . . . . ?
C5A O13 C8A C7A -2(2) . . . . ?
Sm1 O13 C8A C7A -162.5(11) . . . . ?
C8B O13 C5B C6B -38(3) . . . . ?
Sm1 O13 C5B C6B 153.4(13) . . . . ?
O13 C5B C6B C7B 43(3) . . . . ?
C5B C6B C7B C8B -31(4) . . . . ?
C6B C7B C8B O13 9(3) . . . . ?
C5B O13 C8B C7B 18(2) . . . . ?
Sm1 O13 C8B C7B -173.4(16) . . . . ?
C12 O14 C9 C10 -13.7(6) . . . . ?
Sm1 O14 C9 C10 -178.2(3) . . . . ?
O14 C9 C10 C11 9.2(6) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C9 O14 C12 C11 12.9(6) . . . . ?
Sm1 O14 C12 C11 177.9(4) . . . . ?
C10 C11 C12 O14 -7.0(7) . . . . ?
C16 O15 C13 C14 -6.2(6) . . . . ?
Sm1 O15 C13 C14 164.9(3) . . . . ?
O15 C13 C14 C15 -7.3(6) . . . . ?
C13 C14 C15 C16 17.2(6) . . . . ?
C13 O15 C16 C15 17.5(6) . . . . ?
Sm1 O15 C16 C15 -152.4(3) . . . . ?
C14 C15 C16 O15 -21.5(6) . . . . ?
C20 O16 C17 C18 26.9(5) . . . . ?
Sm2 O16 C17 C18 -133.3(4) . . . . ?
O16 C17 C18 C19 -32.3(5) . . . . ?
C17 C18 C19 C20 26.0(6) . . . . ?
C17 O16 C20 C19 -10.0(5) . . . . ?
Sm2 O16 C20 C19 149.0(3) . . . . ?
C18 C19 C20 O16 -10.6(5) . . . . ?
C24 O17 C21 C22 -2.7(4) . . . . ?
Sm2 O17 C21 C22 155.2(3) . . . . ?
O17 C21 C22 C23 -19.2(5) . . . . ?
C21 C22 C23 C24 32.6(4) . . . . ?
C21 O17 C24 C23 23.7(4) . . . . ?
Sm2 O17 C24 C23 -134.5(2) . . . . ?
C22 C23 C24 O17 -34.8(4) . . . . ?
C28 O18 C25 C26 -8.1(5) . . . . ?
Sm2 O18 C25 C26 175.3(3) . . . . ?
O18 C25 C26 C27 27.2(6) . . . . ?
C25 C26 C27 C28 -35.2(6) . . . . ?
C25 O18 C28 C27 -14.4(6) . . . . ?
Sm2 O18 C28 C27 162.2(3) . . . . ?
C26 C27 C28 O18 31.0(6) . . . . ?
C32A O19 C29A C30A -30.2(11) . . . . ?
O19 C29A C30A C31A 36.6(12) . . . . ?
C29A C30A C31A C32A -25.0(11) . . . . ?
C30A C31A C32A O19 8.5(11) . . . . ?
C29A O19 C32A C31A 13.0(11) . . . . ?
C32B O19 C29B C30B -10(2) . . . . ?
O19 C29B C30B C31B 32.3(18) . . . . ?
C29B C30B C31B C32B -44(2) . . . . ?
C29B O19 C32B C31B -18(2) . . . . ?
C30B C31B C32B O19 38(2) . . . . ?

_refine_diff_density_max         1.305
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_2py
_database_code_depnum_ccdc_archive 'CCDC 1833703'
_audit_update_record             
;
2018-06-15 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
#compound 2-py

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H50 F24 N10 O30 S8 Sm4, C5 H5 N1'
_chemical_formula_sum            'C64 H58 F24 N10 O31 S8 Sm4'
_chemical_formula_weight         2784.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.2749(5)
_cell_length_b                   12.8852(6)
_cell_length_c                   29.6815(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.453(1)
_cell_angle_gamma                90
_cell_volume                     4686.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    9829
_cell_measurement_theta_min      2.4225
_cell_measurement_theta_max      25.6644

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_F_000             2704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.777
_shelx_estimated_absorpt_T_min   0.635
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6064
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26457
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.570
_diffrn_reflns_theta_max         25.756
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             8858
_reflns_number_gt                7499
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.

The squeeze function from the Platon software was used because of 
a disordered pyridine molecule that could not be solved.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0491P)²+37.7784P] 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         8858
_refine_ls_number_parameters     641
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.61500(3) 0.38399(3) 0.47051(2) 0.02031(10) Uani 1 1 d . . . . .
Sm2 Sm 0.44234(3) 0.44825(3) 0.33249(2) 0.02628(11) Uani 1 1 d . . . . .
S1 S 0.73764(15) 0.46818(18) 0.36677(7) 0.0391(5) Uani 1 1 d . . . . .
S2 S 0.54206(16) 0.19509(15) 0.37906(6) 0.0320(4) Uani 1 1 d . . . . .
S3 S 0.65173(13) 0.67245(14) 0.48057(6) 0.0247(4) Uani 1 1 d . . . . .
S4 S 0.4595(2) 0.3903(2) 0.20937(7) 0.0553(6) Uani 1 1 d . . . . .
F1 F 0.9024(5) 0.3580(6) 0.3450(3) 0.089(2) Uani 1 1 d . . . . .
F2 F 0.7512(6) 0.3162(5) 0.3102(2) 0.079(2) Uani 1 1 d . . . . .
F3 F 0.8321(5) 0.4582(6) 0.29205(19) 0.0754(19) Uani 1 1 d . . . . .
F4 F 0.7525(5) 0.1630(5) 0.3726(2) 0.0762(19) Uani 1 1 d . . . . .
F5 F 0.6598(6) 0.0281(4) 0.3862(2) 0.0743(18) Uani 1 1 d . . . . .
F6 F 0.6521(6) 0.0955(5) 0.3196(2) 0.081(2) Uani 1 1 d . . . . .
F7 F 0.6121(5) 0.8557(4) 0.4470(2) 0.0620(16) Uani 1 1 d . . . . .
F8 F 0.7115(5) 0.7594(4) 0.40687(19) 0.0635(16) Uani 1 1 d . . . . .
F9 F 0.5387(5) 0.7319(5) 0.40798(17) 0.0608(15) Uani 1 1 d . . . . .
F10A F 0.5741(18) 0.2971(16) 0.1558(4) 0.101(6) Uani 0.54(4) 1 d D U P A 1
F11A F 0.6641(16) 0.4187(13) 0.1951(11) 0.126(7) Uani 0.54(4) 1 d D U P A 1
F12A F 0.6187(11) 0.2651(11) 0.2259(6) 0.067(4) Uani 0.54(4) 1 d D U P A 1
F11B F 0.6705(11) 0.4053(10) 0.2137(7) 0.074(6) Uani 0.46(4) 1 d D U P A 2
F10B F 0.6093(18) 0.3367(18) 0.1525(2) 0.099(7) Uani 0.46(4) 1 d D U P A 2
F12B F 0.6199(13) 0.2480(8) 0.2130(7) 0.069(6) Uani 0.46(4) 1 d D U P A 2
O1 O 0.7266(4) 0.3992(4) 0.40391(16) 0.0313(12) Uani 1 1 d . . . . .
O2 O 0.8077(5) 0.5577(6) 0.3753(2) 0.0556(17) Uani 1 1 d . . . . .
O3 O 0.6351(4) 0.4895(5) 0.34188(19) 0.0466(15) Uani 1 1 d . . . . .
O4 O 0.5810(5) 0.2316(4) 0.42282(17) 0.0374(13) Uani 1 1 d . . . . .
O5 O 0.5333(4) 0.2762(4) 0.34524(17) 0.0354(12) Uani 1 1 d . . . . .
O6 O 0.4538(5) 0.1248(5) 0.3775(2) 0.0557(17) Uani 1 1 d . . . . .
O7 O 0.6546(4) 0.5711(4) 0.45984(17) 0.0284(11) Uani 1 1 d . . . . .
O8 O 0.7515(4) 0.7069(5) 0.5023(2) 0.0430(14) Uani 1 1 d . . . . .
O9 O 0.4437(4) 0.3106(4) 0.49347(16) 0.0258(10) Uani 1 1 d . . . . .
O10 O 0.4720(5) 0.4037(5) 0.25773(19) 0.0511(16) Uani 1 1 d . . . . .
O11 O 0.4503(9) 0.4836(7) 0.1851(3) 0.105(4) Uani 1 1 d . . . . .
O12 O 0.3835(7) 0.3101(7) 0.1963(3) 0.093(3) Uani 1 1 d . . . . .
O13 O 0.6419(4) 0.4542(4) 0.61137(16) 0.0287(11) Uani 1 1 d . . . . .
O14 O 0.5910(4) 0.4615(4) 0.53806(15) 0.0256(10) Uani 1 1 d . . . . .
O15 O 0.4869(3) 0.4383(4) 0.41221(15) 0.0226(10) Uani 1 1 d . . . . .
N1 N 0.8166(4) 0.3961(5) 0.4992(2) 0.0268(13) Uani 1 1 d . . . . .
N2 N 0.6632(5) 0.2193(5) 0.5220(2) 0.0291(13) Uani 1 1 d . . . . .
N3 N 0.4733(5) 0.6347(5) 0.3040(2) 0.0391(16) Uani 1 1 d . . . . .
N4 N 0.2567(5) 0.5176(5) 0.2966(2) 0.0391(16) Uani 1 1 d . . . . .
N5 N 0.2896(5) 0.3196(5) 0.3468(2) 0.0328(14) Uani 1 1 d . . . . .
C1 C 0.8105(7) 0.3927(9) 0.3276(3) 0.057(3) Uani 1 1 d . . . . .
C2 C 0.6584(8) 0.1143(7) 0.3626(3) 0.051(2) Uani 1 1 d . . . . .
C3 C 0.6257(7) 0.7598(6) 0.4323(3) 0.0381(19) Uani 1 1 d . . . . .
C4 C 0.5939(8) 0.3407(6) 0.1964(2) 0.083(4) Uani 1 1 d D . . . .
C5 C 0.5831(5) 0.4902(5) 0.5785(2) 0.0199(13) Uani 1 1 d . . . . .
C6 C 0.8856(6) 0.3237(7) 0.4857(3) 0.0339(17) Uani 1 1 d . . . . .
H6 H 0.862784 0.280106 0.461140 0.041 Uiso 1 1 calc R U . . .
C7 C 0.9884(6) 0.3098(8) 0.5061(3) 0.047(2) Uani 1 1 d . . . . .
H7 H 1.034001 0.255924 0.496091 0.056 Uiso 1 1 calc R U . . .
C8 C 1.0246(6) 0.3732(8) 0.5404(3) 0.048(2) Uani 1 1 d . . . . .
H8 H 1.095308 0.364486 0.554688 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9560(6) 0.4503(7) 0.5538(3) 0.039(2) Uani 1 1 d . . . . .
H9 H 0.978940 0.496542 0.577398 0.047 Uiso 1 1 calc R U . . .
C10 C 0.8532(6) 0.4594(6) 0.5323(3) 0.0317(17) Uani 1 1 d . . . . .
H10 H 0.806567 0.513216 0.541592 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7161(6) 0.2336(6) 0.5627(2) 0.0337(17) Uani 1 1 d . . . . .
H11 H 0.737559 0.302030 0.571213 0.040 Uiso 1 1 calc R U . . .
C12 C 0.7402(7) 0.1541(7) 0.5925(3) 0.0385(19) Uani 1 1 d . . . . .
H12 H 0.779658 0.167268 0.620399 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7071(8) 0.0567(7) 0.5814(3) 0.053(2) Uani 1 1 d . . . . .
H13 H 0.723631 0.000360 0.601257 0.064 Uiso 1 1 calc R U . . .
C14 C 0.6489(9) 0.0403(7) 0.5407(3) 0.059(3) Uani 1 1 d . . . . .
H14 H 0.621449 -0.026699 0.532927 0.071 Uiso 1 1 calc R U . . .
C15 C 0.6313(7) 0.1224(6) 0.5119(3) 0.041(2) Uani 1 1 d . . . . .
H15 H 0.594694 0.109842 0.483310 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4097(8) 0.7138(7) 0.3160(3) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.345013 0.699278 0.330789 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4362(10) 0.8156(8) 0.3072(3) 0.063(3) Uani 1 1 d . . . . .
H17 H 0.389106 0.869927 0.315609 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5271(11) 0.8380(9) 0.2872(4) 0.078(4) Uani 1 1 d . . . . .
H18 H 0.547324 0.908096 0.282316 0.093 Uiso 1 1 calc R U . . .
C19 C 0.5920(9) 0.7572(10) 0.2735(4) 0.079(4) Uani 1 1 d . . . . .
H19 H 0.656054 0.770787 0.258046 0.095 Uiso 1 1 calc R U . . .
C20 C 0.5616(8) 0.6570(8) 0.2827(4) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.606078 0.601663 0.273273 0.067 Uiso 1 1 calc R U . . .
C21 C 0.2391(8) 0.5407(7) 0.2521(3) 0.050(2) Uani 1 1 d . . . . .
H21 H 0.297742 0.533289 0.232851 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1401(8) 0.5743(8) 0.2339(3) 0.058(3) Uani 1 1 d . . . . .
H22 H 0.130639 0.585925 0.202306 0.069 Uiso 1 1 calc R U . . .
C23 C 0.0549(9) 0.5914(9) 0.2603(4) 0.066(3) Uani 1 1 d . . . . .
H23 H -0.012201 0.619470 0.248238 0.079 Uiso 1 1 calc R U . . .
C24 C 0.0704(8) 0.5663(8) 0.3049(4) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.011787 0.572802 0.324134 0.072 Uiso 1 1 calc R U . . .
C25 C 0.1695(7) 0.5319(7) 0.3219(3) 0.045(2) Uani 1 1 d . . . . .
H25 H 0.177948 0.517160 0.353298 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2615(7) 0.2928(7) 0.3880(3) 0.0392(19) Uani 1 1 d . . . . .
H26 H 0.304750 0.317856 0.413341 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1735(7) 0.2312(7) 0.3957(3) 0.048(2) Uani 1 1 d . . . . .
H27 H 0.157534 0.214028 0.425747 0.058 Uiso 1 1 calc R U . . .
C28 C 0.1093(7) 0.1947(8) 0.3604(3) 0.050(2) Uani 1 1 d . . . . .
H28 H 0.047139 0.153088 0.365082 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1376(8) 0.2203(8) 0.3175(3) 0.055(2) Uani 1 1 d . . . . .
H29 H 0.094900 0.195919 0.291941 0.066 Uiso 1 1 calc R U . . .
C30 C 0.2283(7) 0.2817(7) 0.3119(3) 0.044(2) Uani 1 1 d . . . . .
H30 H 0.247603 0.297399 0.282194 0.053 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
Sm1 O14 2.275(5) . ?
Sm1 O15 2.373(4) . ?
Sm1 O9 2.439(5) . ?
Sm1 O4 2.441(5) . ?
Sm1 O1 2.480(5) . ?
Sm1 O7 2.484(5) . ?
Sm1 N1 2.573(5) . ?
Sm1 N2 2.662(6) . ?
Sm2 O10 2.342(6) . ?
Sm2 O13 2.373(5) 3_666 ?
Sm2 O15 2.399(4) . ?
Sm2 O3 2.425(5) . ?
Sm2 O5 2.501(5) . ?
Sm2 N5 2.557(6) . ?
Sm2 N3 2.583(7) . ?
Sm2 N4 2.614(6) . ?
Sm2 C5 2.794(6) 3_666 ?
S1 O1 1.428(5) . ?
S1 O3 1.447(6) . ?
S1 O2 1.452(7) . ?
S1 C1 1.796(10) . ?
S2 O6 1.411(6) . ?
S2 O4 1.436(5) . ?
S2 O5 1.449(6) . ?
S2 C2 1.857(10) . ?
S3 O8 1.420(5) . ?
S3 O7 1.445(5) . ?
S3 O9 1.457(5) 3_666 ?
S3 C3 1.834(8) . ?
S4 O11 1.403(8) . ?
S4 O12 1.431(9) . ?
S4 O10 1.444(6) . ?
S4 C4 1.832(9) . ?
F1 C1 1.292(11) . ?
F2 C1 1.312(12) . ?
F3 C1 1.388(12) . ?
F4 C2 1.332(12) . ?
F5 C2 1.313(11) . ?
F6 C2 1.298(10) . ?
F7 C3 1.325(10) . ?
F8 C3 1.332(9) . ?
F9 C3 1.303(10) . ?
F10A C4 1.337(4) . ?
F11A C4 1.325(4) . ?
F12A C4 1.334(4) . ?
F11B C4 1.335(4) . ?
F10B C4 1.328(4) . ?
F12B C4 1.324(4) . ?
O13 C5 1.266(8) . ?
O14 C5 1.264(8) . ?
O15 C5 1.301(8) 3_666 ?
N1 C10 1.334(9) . ?
N1 C6 1.337(10) . ?
N2 C15 1.338(10) . ?
N2 C11 1.349(9) . ?
N3 C20 1.319(12) . ?
N3 C16 1.345(12) . ?
N4 C25 1.356(11) . ?
N4 C21 1.360(11) . ?
N5 C30 1.335(10) . ?
N5 C26 1.338(10) . ?
C6 C7 1.377(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.359(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.373(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.355(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.369(12) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.379(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.328(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(15) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.371(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.361(15) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(15) . ?
C23 H23 0.9500 . ?
C24 C25 1.363(12) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.370(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.356(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(13) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?

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
O14 Sm1 O15 113.44(16) . . ?
O14 Sm1 O9 76.37(16) . . ?
O15 Sm1 O9 76.92(16) . . ?
O14 Sm1 O4 146.86(18) . . ?
O15 Sm1 O4 74.45(16) . . ?
O9 Sm1 O4 74.36(18) . . ?
O14 Sm1 O1 140.79(17) . . ?
O15 Sm1 O1 76.64(15) . . ?
O9 Sm1 O1 141.29(16) . . ?
O4 Sm1 O1 71.63(19) . . ?
O14 Sm1 O7 73.91(17) . . ?
O15 Sm1 O7 75.34(16) . . ?
O9 Sm1 O7 126.20(16) . . ?
O4 Sm1 O7 137.28(17) . . ?
O1 Sm1 O7 72.51(17) . . ?
O14 Sm1 N1 81.65(18) . . ?
O15 Sm1 N1 143.65(18) . . ?
O9 Sm1 N1 139.38(17) . . ?
O4 Sm1 N1 111.60(19) . . ?
O1 Sm1 N1 72.08(17) . . ?
O7 Sm1 N1 77.94(17) . . ?
O14 Sm1 N2 83.11(18) . . ?
O15 Sm1 N2 140.27(17) . . ?
O9 Sm1 N2 72.31(17) . . ?
O4 Sm1 N2 73.51(18) . . ?
O1 Sm1 N2 113.99(18) . . ?
O7 Sm1 N2 143.98(17) . . ?
N1 Sm1 N2 71.47(18) . . ?
O10 Sm2 O13 153.42(19) . 3_666 ?
O10 Sm2 O15 151.90(19) . . ?
O13 Sm2 O15 54.48(15) 3_666 . ?
O10 Sm2 O3 87.5(2) . . ?
O13 Sm2 O3 105.48(19) 3_666 . ?
O15 Sm2 O3 74.66(17) . . ?
O10 Sm2 O5 80.4(2) . . ?
O13 Sm2 O5 124.93(16) 3_666 . ?
O15 Sm2 O5 74.35(16) . . ?
O3 Sm2 O5 75.7(2) . . ?
O10 Sm2 N5 98.9(2) . . ?
O13 Sm2 N5 82.65(19) 3_666 . ?
O15 Sm2 N5 85.86(18) . . ?
O3 Sm2 N5 147.5(2) . . ?
O5 Sm2 N5 74.06(19) . . ?
O10 Sm2 N3 83.3(2) . . ?
O13 Sm2 N3 79.4(2) 3_666 . ?
O15 Sm2 N3 110.08(19) . . ?
O3 Sm2 N3 70.9(2) . . ?
O5 Sm2 N3 143.2(2) . . ?
N5 Sm2 N3 141.4(2) . . ?
O10 Sm2 N4 83.1(2) . . ?
O13 Sm2 N4 72.46(19) 3_666 . ?
O15 Sm2 N4 124.13(18) . . ?
O3 Sm2 N4 142.4(2) . . ?
O5 Sm2 N4 137.3(2) . . ?
N5 Sm2 N4 70.1(2) . . ?
N3 Sm2 N4 72.0(2) . . ?
O10 Sm2 C5 176.7(2) . 3_666 ?
O13 Sm2 C5 26.81(17) 3_666 3_666 ?
O15 Sm2 C5 27.69(17) . 3_666 ?
O3 Sm2 C5 89.61(19) . 3_666 ?
O5 Sm2 C5 100.54(18) . 3_666 ?
N5 Sm2 C5 84.40(19) . 3_666 ?
N3 Sm2 C5 94.2(2) . 3_666 ?
N4 Sm2 C5 98.3(2) . 3_666 ?
O1 S1 O3 113.1(3) . . ?
O1 S1 O2 116.3(4) . . ?
O3 S1 O2 115.2(4) . . ?
O1 S1 C1 103.7(4) . . ?
O3 S1 C1 102.9(4) . . ?
O2 S1 C1 103.3(4) . . ?
O6 S2 O4 117.0(4) . . ?
O6 S2 O5 114.6(4) . . ?
O4 S2 O5 113.4(3) . . ?
O6 S2 C2 103.5(4) . . ?
O4 S2 C2 101.7(4) . . ?
O5 S2 C2 104.4(4) . . ?
O8 S3 O7 115.6(3) . . ?
O8 S3 O9 114.4(3) . 3_666 ?
O7 S3 O9 113.7(3) . 3_666 ?
O8 S3 C3 105.5(4) . . ?
O7 S3 C3 103.3(3) . . ?
O9 S3 C3 102.3(3) 3_666 . ?
O11 S4 O12 116.7(6) . . ?
O11 S4 O10 114.2(5) . . ?
O12 S4 O10 112.5(5) . . ?
O11 S4 C4 103.7(5) . . ?
O12 S4 C4 105.8(5) . . ?
O10 S4 C4 102.0(4) . . ?
S1 O1 Sm1 138.3(3) . . ?
S1 O3 Sm2 146.1(4) . . ?
S2 O4 Sm1 145.5(3) . . ?
S2 O5 Sm2 139.3(3) . . ?
S3 O7 Sm1 144.4(3) . . ?
S3 O9 Sm1 145.5(3) 3_666 . ?
S4 O10 Sm2 163.3(4) . . ?
C5 O13 Sm2 95.5(4) . 3_666 ?
C5 O14 Sm1 170.3(5) . . ?
C5 O15 Sm1 118.1(4) 3_666 . ?
C5 O15 Sm2 93.3(3) 3_666 . ?
Sm1 O15 Sm2 146.8(2) . . ?
C10 N1 C6 117.1(6) . . ?
C10 N1 Sm1 123.7(5) . . ?
C6 N1 Sm1 118.2(5) . . ?
C15 N2 C11 116.6(7) . . ?
C15 N2 Sm1 124.3(5) . . ?
C11 N2 Sm1 118.9(5) . . ?
C20 N3 C16 117.9(8) . . ?
C20 N3 Sm2 120.1(6) . . ?
C16 N3 Sm2 121.3(6) . . ?
C25 N4 C21 115.1(7) . . ?
C25 N4 Sm2 121.3(5) . . ?
C21 N4 Sm2 123.6(6) . . ?
C30 N5 C26 116.7(7) . . ?
C30 N5 Sm2 119.6(5) . . ?
C26 N5 Sm2 123.5(5) . . ?
F1 C1 F2 110.3(10) . . ?
F1 C1 F3 108.2(8) . . ?
F2 C1 F3 106.5(8) . . ?
F1 C1 S1 112.6(7) . . ?
F2 C1 S1 112.1(6) . . ?
F3 C1 S1 106.8(7) . . ?
F6 C2 F5 111.4(8) . . ?
F6 C2 F4 107.9(9) . . ?
F5 C2 F4 107.2(7) . . ?
F6 C2 S2 111.3(6) . . ?
F5 C2 S2 108.6(7) . . ?
F4 C2 S2 110.3(6) . . ?
F9 C3 F7 108.9(7) . . ?
F9 C3 F8 109.5(7) . . ?
F7 C3 F8 108.0(7) . . ?
F9 C3 S3 111.2(6) . . ?
F7 C3 S3 109.6(6) . . ?
F8 C3 S3 109.5(6) . . ?
F12B C4 F10B 106.5(4) . . ?
F11A C4 F12A 116.7(16) . . ?
F12B C4 F11B 105.7(4) . . ?
F10B C4 F11B 105.3(4) . . ?
F11A C4 F10A 112.2(14) . . ?
F12A C4 F10A 107.8(12) . . ?
F12B C4 S4 115.8(8) . . ?
F11A C4 S4 109.7(11) . . ?
F10B C4 S4 113.8(8) . . ?
F12A C4 S4 106.8(9) . . ?
F11B C4 S4 108.9(8) . . ?
F10A C4 S4 102.6(10) . . ?
O14 C5 O13 123.5(6) . . ?
O14 C5 O15 119.8(6) . 3_666 ?
O13 C5 O15 116.7(6) . 3_666 ?
O14 C5 Sm2 177.9(4) . 3_666 ?
O13 C5 Sm2 57.7(3) . 3_666 ?
O15 C5 Sm2 59.0(3) 3_666 3_666 ?
N1 C6 C7 122.7(8) . . ?
N1 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 120.0(8) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 118.2(7) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C8 C9 C10 119.0(8) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N1 C10 C9 123.0(7) . . ?
N1 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 C12 123.2(8) . . ?
N2 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C13 C12 C11 119.0(7) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 119.1(8) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 118.8(9) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N2 C15 C14 123.2(8) . . ?
N2 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N3 C16 C17 121.6(10) . . ?
N3 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 120.3(11) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 118.8(11) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 118.6(11) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
N3 C20 C19 122.7(11) . . ?
N3 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N4 C21 C22 122.5(10) . . ?
N4 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 121.2(10) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 116.9(9) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
C25 C24 C23 120.5(10) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N4 C25 C24 123.7(9) . . ?
N4 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
N5 C26 C27 123.5(8) . . ?
N5 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C28 C27 C26 119.9(9) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 117.6(8) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C28 C29 C30 119.7(8) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
N5 C30 C29 122.5(8) . . ?
N5 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?

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
O3 S1 O1 Sm1 -52.1(6) . . . . ?
O2 S1 O1 Sm1 84.6(5) . . . . ?
C1 S1 O1 Sm1 -162.8(5) . . . . ?
O1 S1 O3 Sm2 -6.1(9) . . . . ?
O2 S1 O3 Sm2 -143.2(7) . . . . ?
C1 S1 O3 Sm2 105.1(8) . . . . ?
O6 S2 O4 Sm1 -121.7(6) . . . . ?
O5 S2 O4 Sm1 15.0(8) . . . . ?
C2 S2 O4 Sm1 126.4(6) . . . . ?
O6 S2 O5 Sm2 81.6(6) . . . . ?
O4 S2 O5 Sm2 -56.2(6) . . . . ?
C2 S2 O5 Sm2 -165.9(5) . . . . ?
O8 S3 O7 Sm1 97.0(5) . . . . ?
O9 S3 O7 Sm1 -38.3(6) 3_666 . . . ?
C3 S3 O7 Sm1 -148.3(5) . . . . ?
O11 S4 O10 Sm2 61.1(17) . . . . ?
O12 S4 O10 Sm2 -74.9(16) . . . . ?
C4 S4 O10 Sm2 172.2(15) . . . . ?
O1 S1 C1 F1 -56.5(9) . . . . ?
O3 S1 C1 F1 -174.6(8) . . . . ?
O2 S1 C1 F1 65.2(9) . . . . ?
O1 S1 C1 F2 68.6(8) . . . . ?
O3 S1 C1 F2 -49.5(9) . . . . ?
O2 S1 C1 F2 -169.7(8) . . . . ?
O1 S1 C1 F3 -175.1(6) . . . . ?
O3 S1 C1 F3 66.8(7) . . . . ?
O2 S1 C1 F3 -53.4(7) . . . . ?
O6 S2 C2 F6 74.9(8) . . . . ?
O4 S2 C2 F6 -163.4(7) . . . . ?
O5 S2 C2 F6 -45.3(8) . . . . ?
O6 S2 C2 F5 -48.2(7) . . . . ?
O4 S2 C2 F5 73.5(7) . . . . ?
O5 S2 C2 F5 -168.4(6) . . . . ?
O6 S2 C2 F4 -165.4(7) . . . . ?
O4 S2 C2 F4 -43.7(7) . . . . ?
O5 S2 C2 F4 74.4(7) . . . . ?
O8 S3 C3 F9 176.2(6) . . . . ?
O7 S3 C3 F9 54.4(6) . . . . ?
O9 S3 C3 F9 -63.9(6) 3_666 . . . ?
O8 S3 C3 F7 -63.2(6) . . . . ?
O7 S3 C3 F7 175.0(5) . . . . ?
O9 S3 C3 F7 56.7(6) 3_666 . . . ?
O8 S3 C3 F8 55.0(7) . . . . ?
O7 S3 C3 F8 -66.8(6) . . . . ?
O9 S3 C3 F8 175.0(6) 3_666 . . . ?
O11 S4 C4 F12B -175.4(11) . . . . ?
O12 S4 C4 F12B -52.1(11) . . . . ?
O10 S4 C4 F12B 65.7(11) . . . . ?
O11 S4 C4 F11A 39.0(17) . . . . ?
O12 S4 C4 F11A 162.3(17) . . . . ?
O10 S4 C4 F11A -79.8(16) . . . . ?
O11 S4 C4 F10B -51.4(13) . . . . ?
O12 S4 C4 F10B 71.9(12) . . . . ?
O10 S4 C4 F10B -170.3(12) . . . . ?
O11 S4 C4 F12A 166.3(11) . . . . ?
O12 S4 C4 F12A -70.4(11) . . . . ?
O10 S4 C4 F12A 47.5(11) . . . . ?
O11 S4 C4 F11B 65.7(12) . . . . ?
O12 S4 C4 F11B -171.0(11) . . . . ?
O10 S4 C4 F11B -53.2(11) . . . . ?
O11 S4 C4 F10A -80.4(12) . . . . ?
O12 S4 C4 F10A 42.9(12) . . . . ?
O10 S4 C4 F10A 160.8(12) . . . . ?
Sm2 O13 C5 O14 -178.0(6) 3_666 . . . ?
Sm2 O13 C5 O15 3.3(6) 3_666 . . 3_666 ?
C10 N1 C6 C7 3.3(11) . . . . ?
Sm1 N1 C6 C7 -165.9(7) . . . . ?
N1 C6 C7 C8 -2.1(14) . . . . ?
C6 C7 C8 C9 0.0(14) . . . . ?
C7 C8 C9 C10 0.7(13) . . . . ?
C6 N1 C10 C9 -2.5(11) . . . . ?
Sm1 N1 C10 C9 166.1(6) . . . . ?
C8 C9 C10 N1 0.5(12) . . . . ?
C15 N2 C11 C12 2.0(12) . . . . ?
Sm1 N2 C11 C12 177.1(6) . . . . ?
N2 C11 C12 C13 -2.0(13) . . . . ?
C11 C12 C13 C14 -0.7(15) . . . . ?
C12 C13 C14 C15 3.3(17) . . . . ?
C11 N2 C15 C14 0.7(13) . . . . ?
Sm1 N2 C15 C14 -174.0(8) . . . . ?
C13 C14 C15 N2 -3.4(16) . . . . ?
C20 N3 C16 C17 -1.3(13) . . . . ?
Sm2 N3 C16 C17 169.1(7) . . . . ?
N3 C16 C17 C18 -1.1(16) . . . . ?
C16 C17 C18 C19 2.8(18) . . . . ?
C17 C18 C19 C20 -2.3(19) . . . . ?
C16 N3 C20 C19 1.8(15) . . . . ?
Sm2 N3 C20 C19 -168.7(8) . . . . ?
C18 C19 C20 N3 0.0(18) . . . . ?
C25 N4 C21 C22 -1.1(14) . . . . ?
Sm2 N4 C21 C22 178.2(7) . . . . ?
N4 C21 C22 C23 3.4(17) . . . . ?
C21 C22 C23 C24 -4.7(17) . . . . ?
C22 C23 C24 C25 3.9(17) . . . . ?
C21 N4 C25 C24 0.3(14) . . . . ?
Sm2 N4 C25 C24 -178.9(8) . . . . ?
C23 C24 C25 N4 -1.9(16) . . . . ?
C30 N5 C26 C27 -1.1(13) . . . . ?
Sm2 N5 C26 C27 173.9(7) . . . . ?
N5 C26 C27 C28 -0.6(15) . . . . ?
C26 C27 C28 C29 1.3(15) . . . . ?
C27 C28 C29 C30 -0.4(15) . . . . ?
C26 N5 C30 C29 2.1(13) . . . . ?
Sm2 N5 C30 C29 -173.2(7) . . . . ?
C28 C29 C30 N5 -1.3(15) . . . . ?

_refine_diff_density_max         1.815
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.156


