# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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 1047587'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_audit_creation_date             2015-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;
_shelxl_version_number           2014-3

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C60 H90 O4 S2 Sm2'
_chemical_formula_sum            'C60 H90 O4 S2 Sm2'
_chemical_formula_weight         1240.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5471(5)
_cell_length_b                   11.2905(6)
_cell_length_c                   13.1499(6)
_cell_angle_alpha                71.518(4)
_cell_angle_beta                 69.935(4)
_cell_angle_gamma                87.015(4)
_cell_volume                     1392.18(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.21
_exptl_absorpt_correction_T_max  0.7539
_exptl_absorpt_correction_T_min  0.5335
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red, X-Shape & LANA'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             638
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.197
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11703
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.075
_diffrn_reflns_theta_min         1.739
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Dectris 100K Pilatus'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D Microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4915
_reflns_number_total             5444
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         2.153
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.61213(2) 0.62524(2) 0.25434(2) 0.01434(5) Uani 1 1 d . . . . .
S1 S 0.35381(6) 0.65426(6) 0.51441(5) 0.01550(13) Uani 1 1 d . . . . .
O1 O 0.41053(18) 0.62111(18) 0.40379(16) 0.0186(4) Uani 1 1 d . . . . .
O2 O 0.31625(19) 0.53143(18) 0.61311(16) 0.0192(4) Uani 1 1 d . . . . .
C1 C 0.6098(3) 0.6215(3) 0.0463(2) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.4717(3) 0.6071(3) 0.1168(2) 0.0196(5) Uani 1 1 d . . . . .
C3 C 0.4491(3) 0.4883(3) 0.2019(2) 0.0192(5) Uani 1 1 d . . . . .
C4 C 0.5729(3) 0.4297(3) 0.1852(2) 0.0196(5) Uani 1 1 d . . . . .
C5 C 0.6729(3) 0.5122(3) 0.0885(2) 0.0198(5) Uani 1 1 d . . . . .
C6 C 0.6649(3) 0.7216(3) -0.0686(2) 0.0253(6) Uani 1 1 d . . . . .
H6A H 0.6468 0.8042 -0.0590 0.038 Uiso 1 1 calc GR . . . .
H6B H 0.6211 0.7099 -0.1197 0.038 Uiso 1 1 calc GR . . . .
H6C H 0.7628 0.7158 -0.1015 0.038 Uiso 1 1 calc GR . . . .
C7 C 0.3664(3) 0.6936(3) 0.0898(3) 0.0256(6) Uani 1 1 d . . . . .
H7A H 0.2819 0.6721 0.1554 0.038 Uiso 1 1 calc GR . . . .
H7B H 0.3510 0.6852 0.0230 0.038 Uiso 1 1 calc GR . . . .
H7C H 0.3977 0.7801 0.0734 0.038 Uiso 1 1 calc GR . . . .
C8 C 0.3125(3) 0.4321(3) 0.2861(3) 0.0245(6) Uani 1 1 d . . . . .
H8A H 0.3168 0.3416 0.3184 0.037 Uiso 1 1 calc GR . . . .
H8B H 0.2459 0.4486 0.2473 0.037 Uiso 1 1 calc GR . . . .
H8C H 0.2857 0.4696 0.3476 0.037 Uiso 1 1 calc GR . . . .
C9 C 0.5918(3) 0.2966(3) 0.2480(3) 0.0249(6) Uani 1 1 d . . . . .
H9A H 0.6846 0.2898 0.2486 0.037 Uiso 1 1 calc GR . . . .
H9B H 0.5750 0.2408 0.2094 0.037 Uiso 1 1 calc GR . . . .
H9C H 0.5281 0.2727 0.3267 0.037 Uiso 1 1 calc GR . . . .
C10 C 0.8153(3) 0.4830(3) 0.0324(3) 0.0249(6) Uani 1 1 d . . . . .
H10A H 0.8784 0.5352 0.0426 0.037 Uiso 1 1 calc GR . . . .
H10B H 0.8333 0.5002 -0.0493 0.037 Uiso 1 1 calc GR . . . .
H10C H 0.8272 0.3945 0.0673 0.037 Uiso 1 1 calc GR . . . .
C11 C 0.8153(3) 0.8137(3) 0.1159(2) 0.0215(6) Uani 1 1 d . . . . .
C12 C 0.8492(3) 0.7484(3) 0.2133(2) 0.0206(6) Uani 1 1 d . . . . .
C13 C 0.7547(3) 0.7729(2) 0.3090(2) 0.0192(5) Uani 1 1 d . . . . .
C14 C 0.6622(3) 0.8545(2) 0.2713(2) 0.0192(5) Uani 1 1 d . . . . .
C15 C 0.6974(3) 0.8782(3) 0.1522(2) 0.0212(6) Uani 1 1 d . . . . .
C16 C 0.9079(3) 0.8325(3) -0.0049(3) 0.0301(7) Uani 1 1 d . . . . .
H16A H 0.9295 0.7509 -0.0158 0.045 Uiso 1 1 calc GR . . . .
H16B H 0.9914 0.8794 -0.0196 0.045 Uiso 1 1 calc GR . . . .
H16C H 0.8629 0.8795 -0.0581 0.045 Uiso 1 1 calc GR . . . .
C17 C 0.9787(3) 0.6827(3) 0.2089(3) 0.0277(6) Uani 1 1 d . . . . .
H17A H 0.9728 0.6317 0.2863 0.042 Uiso 1 1 calc GR . . . .
H17B H 1.0551 0.7451 0.1765 0.042 Uiso 1 1 calc GR . . . .
H17C H 0.9921 0.6288 0.1610 0.042 Uiso 1 1 calc GR . . . .
C18 C 0.7551(3) 0.7241(3) 0.4293(3) 0.0258(6) Uani 1 1 d . . . . .
H18A H 0.6689 0.7395 0.4817 0.039 Uiso 1 1 calc GR . . . .
H18B H 0.8295 0.7671 0.4351 0.039 Uiso 1 1 calc GR . . . .
H18C H 0.7672 0.6340 0.4495 0.039 Uiso 1 1 calc GR . . . .
C19 C 0.5611(3) 0.9251(3) 0.3388(3) 0.0249(6) Uani 1 1 d . . . . .
H19A H 0.4812 0.9356 0.3156 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.6020 1.0074 0.3243 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.5342 0.8780 0.4205 0.037 Uiso 1 1 calc GR . . . .
C20 C 0.6356(3) 0.9734(3) 0.0766(3) 0.0303(7) Uani 1 1 d . . . . .
H20A H 0.6905 0.9867 -0.0037 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.6323 1.0526 0.0930 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.5437 0.9429 0.0911 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.1837(3) 0.7140(3) 0.5117(2) 0.0177(5) Uani 1 1 d . . . . .
C22 C 0.2162(3) 0.8375(3) 0.4170(2) 0.0179(5) Uani 1 1 d . . . . .
C23 C 0.1926(3) 0.9305(3) 0.4634(2) 0.0186(5) Uani 1 1 d . . . . .
C24 C 0.1364(3) 0.8765(3) 0.5895(2) 0.0192(5) Uani 1 1 d . . . . .
C25 C 0.1258(3) 0.7507(3) 0.6188(2) 0.0181(5) Uani 1 1 d . . . . .
C26 C 0.0998(3) 0.6165(3) 0.5006(3) 0.0224(6) Uani 1 1 d . . . . .
H26A H 0.1444 0.6024 0.4270 0.034 Uiso 1 1 calc GR . . . .
H26B H 0.0097 0.6463 0.5048 0.034 Uiso 1 1 calc GR . . . .
H26C H 0.0911 0.5380 0.5627 0.034 Uiso 1 1 calc GR . . . .
C27 C 0.2596(3) 0.8494(3) 0.2930(2) 0.0235(6) Uani 1 1 d . . . . .
H27A H 0.3420 0.8050 0.2722 0.035 Uiso 1 1 calc GR . . . .
H27B H 0.2775 0.9380 0.2470 0.035 Uiso 1 1 calc GR . . . .
H27C H 0.1876 0.8130 0.2787 0.035 Uiso 1 1 calc GR . . . .
C28 C 0.2170(3) 1.0684(3) 0.4032(3) 0.0253(6) Uani 1 1 d . . . . .
H28A H 0.2881 1.1011 0.4212 0.038 Uiso 1 1 calc GR . . . .
H28B H 0.1334 1.1098 0.4285 0.038 Uiso 1 1 calc GR . . . .
H28C H 0.2455 1.0846 0.3206 0.038 Uiso 1 1 calc GR . . . .
C29 C 0.0923(3) 0.9550(3) 0.6666(3) 0.0251(6) Uani 1 1 d . . . . .
H29A H 0.0511 0.9007 0.7457 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.0260 1.0121 0.6448 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.1708 1.0035 0.6598 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.0591(3) 0.6584(3) 0.7341(2) 0.0240(6) Uani 1 1 d . . . . .
H30A H -0.0222 0.6188 0.7354 0.036 Uiso 1 1 calc GR . . . .
H30B H 0.0337 0.7015 0.7916 0.036 Uiso 1 1 calc GR . . . .
H30C H 0.1218 0.5943 0.7512 0.036 Uiso 1 1 calc GR . . . .


_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 O1 2.3389(19) . ?
Sm1 O2 2.3553(19) 2_666 ?
Sm1 C1 2.758(3) . ?
Sm1 C2 2.759(3) . ?
Sm1 C3 2.756(2) . ?
Sm1 C4 2.738(3) . ?
Sm1 C5 2.741(3) . ?
Sm1 C11 2.788(3) . ?
Sm1 C12 2.727(3) . ?
Sm1 C13 2.705(3) . ?
Sm1 C14 2.760(3) . ?
Sm1 C15 2.789(3) . ?
S1 O1 1.529(2) . ?
S1 O2 1.526(2) . ?
S1 C21 1.892(3) . ?
O2 Sm1 2.3553(18) 2_666 ?
C1 C2 1.418(4) . ?
C1 C5 1.416(4) . ?
C1 C6 1.510(4) . ?
C2 C3 1.417(4) . ?
C2 C7 1.500(4) . ?
C3 C4 1.413(4) . ?
C3 C8 1.504(4) . ?
C4 C5 1.424(4) . ?
C4 C9 1.508(4) . ?
C5 C10 1.501(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.414(4) . ?
C11 C15 1.422(4) . ?
C11 C16 1.506(4) . ?
C12 C13 1.409(4) . ?
C12 C17 1.512(4) . ?
C13 C14 1.412(4) . ?
C13 C18 1.502(4) . ?
C14 C15 1.417(4) . ?
C14 C19 1.507(4) . ?
C15 C20 1.504(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.506(4) . ?
C21 C25 1.510(4) . ?
C21 C26 1.520(4) . ?
C22 C23 1.346(4) . ?
C22 C27 1.497(4) . ?
C23 C24 1.482(4) . ?
C23 C28 1.496(4) . ?
C24 C25 1.349(4) . ?
C24 C29 1.494(4) . ?
C25 C30 1.491(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 87.85(7) . 2_666 ?
O1 Sm1 C1 121.03(7) . . ?
O1 Sm1 C2 91.32(7) . . ?
O1 Sm1 C3 81.63(7) . . ?
O1 Sm1 C4 103.89(8) . . ?
O1 Sm1 C5 130.79(7) . . ?
O1 Sm1 C11 131.80(8) . . ?
O1 Sm1 C12 124.90(8) . . ?
O1 Sm1 C13 94.84(8) . . ?
O1 Sm1 C14 83.69(8) . . ?
O1 Sm1 C15 104.37(8) . . ?
O2 Sm1 C1 127.16(8) 2_666 . ?
O2 Sm1 C2 130.67(8) 2_666 . ?
O2 Sm1 C3 101.95(7) 2_666 . ?
O2 Sm1 C4 83.17(7) 2_666 . ?
O2 Sm1 C5 97.42(8) 2_666 . ?
O2 Sm1 C11 111.68(7) 2_666 . ?
O2 Sm1 C12 83.39(7) 2_666 . ?
O2 Sm1 C13 81.23(7) 2_666 . ?
O2 Sm1 C14 108.45(7) 2_666 . ?
O2 Sm1 C15 129.33(7) 2_666 . ?
C1 Sm1 C2 29.79(8) . . ?
C1 Sm1 C11 82.44(8) . . ?
C1 Sm1 C14 117.24(8) . . ?
C1 Sm1 C15 88.27(8) . . ?
C2 Sm1 C11 105.16(8) . . ?
C2 Sm1 C14 120.47(8) . . ?
C2 Sm1 C15 98.55(8) . . ?
C3 Sm1 C1 49.14(8) . . ?
C3 Sm1 C2 29.78(8) . . ?
C3 Sm1 C11 131.48(8) . . ?
C3 Sm1 C14 145.56(8) . . ?
C3 Sm1 C15 128.20(8) . . ?
C4 Sm1 C1 49.37(8) . . ?
C4 Sm1 C2 49.30(8) . . ?
C4 Sm1 C3 29.81(9) . . ?
C4 Sm1 C5 30.12(8) . . ?
C4 Sm1 C11 121.35(9) . . ?
C4 Sm1 C14 166.58(8) . . ?
C4 Sm1 C15 137.12(8) . . ?
C5 Sm1 C1 29.84(9) . . ?
C5 Sm1 C2 49.30(8) . . ?
C5 Sm1 C3 49.33(8) . . ?
C5 Sm1 C11 91.38(9) . . ?
C5 Sm1 C14 138.04(9) . . ?
C5 Sm1 C15 109.12(9) . . ?
C11 Sm1 C15 29.53(9) . . ?
C12 Sm1 C1 106.93(8) . . ?
C12 Sm1 C2 133.56(8) . . ?
C12 Sm1 C3 153.34(9) . . ?
C12 Sm1 C4 128.57(9) . . ?
C12 Sm1 C5 104.30(8) . . ?
C12 Sm1 C11 29.68(8) . . ?
C12 Sm1 C14 49.15(8) . . ?
C12 Sm1 C15 49.06(8) . . ?
C13 Sm1 C1 131.59(8) . . ?
C13 Sm1 C2 147.78(8) . . ?
C13 Sm1 C3 175.10(9) . . ?
C13 Sm1 C4 155.08(9) . . ?
C13 Sm1 C5 134.37(8) . . ?
C13 Sm1 C11 49.23(8) . . ?
C13 Sm1 C12 30.07(9) . . ?
C13 Sm1 C14 29.93(8) . . ?
C13 Sm1 C15 49.30(8) . . ?
C14 Sm1 C11 48.76(9) . . ?
C14 Sm1 C15 29.59(9) . . ?
O1 S1 C21 102.71(11) . . ?
O2 S1 O1 107.24(11) . . ?
O2 S1 C21 103.15(11) . . ?
S1 O1 Sm1 142.05(11) . . ?
S1 O2 Sm1 146.70(11) . 2_666 ?
C2 C1 Sm1 75.13(15) . . ?
C2 C1 C6 123.2(3) . . ?
C5 C1 Sm1 74.43(15) . . ?
C5 C1 C2 108.1(2) . . ?
C5 C1 C6 127.1(3) . . ?
C6 C1 Sm1 128.15(18) . . ?
C1 C2 Sm1 75.08(15) . . ?
C1 C2 C7 124.2(3) . . ?
C3 C2 Sm1 74.99(14) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 C7 126.9(3) . . ?
C7 C2 Sm1 124.69(19) . . ?
C2 C3 Sm1 75.24(14) . . ?
C2 C3 C8 124.4(3) . . ?
C4 C3 Sm1 74.40(14) . . ?
C4 C3 C2 108.2(2) . . ?
C4 C3 C8 127.1(3) . . ?
C8 C3 Sm1 121.25(18) . . ?
C3 C4 Sm1 75.79(15) . . ?
C3 C4 C5 107.9(2) . . ?
C3 C4 C9 125.9(3) . . ?
C5 C4 Sm1 75.07(15) . . ?
C5 C4 C9 125.7(3) . . ?
C9 C4 Sm1 121.73(17) . . ?
C1 C5 Sm1 75.74(16) . . ?
C1 C5 C4 107.9(2) . . ?
C1 C5 C10 125.6(3) . . ?
C4 C5 Sm1 74.80(16) . . ?
C4 C5 C10 126.2(3) . . ?
C10 C5 Sm1 121.03(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Sm1 72.76(15) . . ?
C12 C11 C15 107.8(3) . . ?
C12 C11 C16 123.8(3) . . ?
C15 C11 Sm1 75.26(15) . . ?
C15 C11 C16 127.1(3) . . ?
C16 C11 Sm1 128.18(19) . . ?
C11 C12 Sm1 77.57(15) . . ?
C11 C12 C17 124.2(3) . . ?
C13 C12 Sm1 74.11(15) . . ?
C13 C12 C11 108.4(3) . . ?
C13 C12 C17 126.6(3) . . ?
C17 C12 Sm1 122.53(18) . . ?
C12 C13 Sm1 75.82(15) . . ?
C12 C13 C14 108.0(2) . . ?
C12 C13 C18 126.0(3) . . ?
C14 C13 Sm1 77.19(15) . . ?
C14 C13 C18 126.0(3) . . ?
C18 C13 Sm1 114.90(17) . . ?
C13 C14 Sm1 72.88(15) . . ?
C13 C14 C15 108.2(3) . . ?
C13 C14 C19 126.4(3) . . ?
C15 C14 Sm1 76.34(15) . . ?
C15 C14 C19 124.4(3) . . ?
C19 C14 Sm1 125.89(17) . . ?
C11 C15 Sm1 75.20(15) . . ?
C11 C15 C20 126.6(3) . . ?
C14 C15 Sm1 74.07(15) . . ?
C14 C15 C11 107.6(2) . . ?
C14 C15 C20 124.9(3) . . ?
C20 C15 Sm1 125.00(19) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S1 104.92(17) . . ?
C22 C21 C25 103.7(2) . . ?
C22 C21 C26 116.2(2) . . ?
C25 C21 S1 104.21(17) . . ?
C25 C21 C26 116.2(2) . . ?
C26 C21 S1 110.44(19) . . ?
C23 C22 C21 108.8(2) . . ?
C23 C22 C27 127.5(3) . . ?
C27 C22 C21 123.6(2) . . ?
C22 C23 C24 109.4(2) . . ?
C22 C23 C28 128.1(3) . . ?
C24 C23 C28 122.5(3) . . ?
C23 C24 C29 122.9(3) . . ?
C25 C24 C23 109.1(2) . . ?
C25 C24 C29 127.8(3) . . ?
C24 C25 C21 108.7(2) . . ?
C24 C25 C30 128.0(3) . . ?
C30 C25 C21 123.1(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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
Sm1 C1 C2 C3 -68.41(18) . . . . ?
Sm1 C1 C2 C7 122.1(3) . . . . ?
Sm1 C1 C5 C4 68.53(18) . . . . ?
Sm1 C1 C5 C10 -118.2(3) . . . . ?
Sm1 C2 C3 C4 -67.69(18) . . . . ?
Sm1 C2 C3 C8 118.0(3) . . . . ?
Sm1 C3 C4 C5 -68.83(18) . . . . ?
Sm1 C3 C4 C9 119.1(3) . . . . ?
Sm1 C4 C5 C1 -69.16(19) . . . . ?
Sm1 C4 C5 C10 117.6(3) . . . . ?
Sm1 C11 C12 C13 -68.36(18) . . . . ?
Sm1 C11 C12 C17 121.1(3) . . . . ?
Sm1 C11 C15 C14 67.58(18) . . . . ?
Sm1 C11 C15 C20 -122.9(3) . . . . ?
Sm1 C12 C13 C14 -71.20(18) . . . . ?
Sm1 C12 C13 C18 110.7(3) . . . . ?
Sm1 C13 C14 C15 -68.79(18) . . . . ?
Sm1 C13 C14 C19 122.3(3) . . . . ?
Sm1 C14 C15 C11 -68.34(18) . . . . ?
Sm1 C14 C15 C20 121.9(3) . . . . ?
S1 C21 C22 C23 -103.9(2) . . . . ?
S1 C21 C22 C27 79.2(3) . . . . ?
S1 C21 C25 C24 104.3(2) . . . . ?
S1 C21 C25 C30 -80.2(3) . . . . ?
O1 S1 O2 Sm1 90.3(2) . . . 2_666 ?
O1 S1 C21 C22 -70.07(19) . . . . ?
O1 S1 C21 C25 -178.72(17) . . . . ?
O1 S1 C21 C26 55.8(2) . . . . ?
O2 S1 O1 Sm1 -108.96(18) . . . . ?
O2 S1 C21 C22 178.54(17) . . . . ?
O2 S1 C21 C25 69.89(19) . . . . ?
O2 S1 C21 C26 -55.6(2) . . . . ?
C1 C2 C3 Sm1 68.47(18) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C3 C8 -173.5(2) . . . . ?
C2 C1 C5 Sm1 -68.20(18) . . . . ?
C2 C1 C5 C4 0.3(3) . . . . ?
C2 C1 C5 C10 173.6(3) . . . . ?
C2 C3 C4 Sm1 68.26(18) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C2 C3 C4 C9 -172.6(3) . . . . ?
C3 C4 C5 Sm1 69.32(18) . . . . ?
C3 C4 C5 C1 0.2(3) . . . . ?
C3 C4 C5 C10 -173.1(2) . . . . ?
C5 C1 C2 Sm1 67.73(18) . . . . ?
C5 C1 C2 C3 -0.7(3) . . . . ?
C5 C1 C2 C7 -170.2(3) . . . . ?
C6 C1 C2 Sm1 -126.2(3) . . . . ?
C6 C1 C2 C3 165.4(2) . . . . ?
C6 C1 C2 C7 -4.1(4) . . . . ?
C6 C1 C5 Sm1 126.4(3) . . . . ?
C6 C1 C5 C4 -165.1(3) . . . . ?
C6 C1 C5 C10 8.2(4) . . . . ?
C7 C2 C3 Sm1 -122.4(3) . . . . ?
C7 C2 C3 C4 169.9(3) . . . . ?
C7 C2 C3 C8 -4.4(4) . . . . ?
C8 C3 C4 Sm1 -117.7(3) . . . . ?
C8 C3 C4 C5 173.5(3) . . . . ?
C8 C3 C4 C9 1.4(4) . . . . ?
C9 C4 C5 Sm1 -118.6(3) . . . . ?
C9 C4 C5 C1 172.2(2) . . . . ?
C9 C4 C5 C10 -1.0(4) . . . . ?
C11 C12 C13 Sm1 70.70(19) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C11 C12 C13 C18 -178.6(3) . . . . ?
C12 C11 C15 Sm1 -66.02(18) . . . . ?
C12 C11 C15 C14 1.6(3) . . . . ?
C12 C11 C15 C20 171.1(3) . . . . ?
C12 C13 C14 Sm1 70.26(18) . . . . ?
C12 C13 C14 C15 1.5(3) . . . . ?
C12 C13 C14 C19 -167.4(2) . . . . ?
C13 C14 C15 Sm1 66.48(18) . . . . ?
C13 C14 C15 C11 -1.9(3) . . . . ?
C13 C14 C15 C20 -171.6(3) . . . . ?
C15 C11 C12 Sm1 67.70(19) . . . . ?
C15 C11 C12 C13 -0.7(3) . . . . ?
C15 C11 C12 C17 -171.2(2) . . . . ?
C16 C11 C12 Sm1 -124.8(3) . . . . ?
C16 C11 C12 C13 166.8(3) . . . . ?
C16 C11 C12 C17 -3.8(4) . . . . ?
C16 C11 C15 Sm1 127.0(3) . . . . ?
C16 C11 C15 C14 -165.4(3) . . . . ?
C16 C11 C15 C20 4.2(5) . . . . ?
C17 C12 C13 Sm1 -119.0(3) . . . . ?
C17 C12 C13 C14 169.8(3) . . . . ?
C17 C12 C13 C18 -8.3(4) . . . . ?
C18 C13 C14 Sm1 -111.6(3) . . . . ?
C18 C13 C14 C15 179.6(3) . . . . ?
C18 C13 C14 C19 10.7(4) . . . . ?
C19 C14 C15 Sm1 -124.4(2) . . . . ?
C19 C14 C15 C11 167.3(2) . . . . ?
C19 C14 C15 C20 -2.5(4) . . . . ?
C21 S1 O1 Sm1 142.72(18) . . . . ?
C21 S1 O2 Sm1 -161.7(2) . . . 2_666 ?
C21 C22 C23 C24 -3.2(3) . . . . ?
C21 C22 C23 C28 176.5(3) . . . . ?
C22 C21 C25 C24 -5.2(3) . . . . ?
C22 C21 C25 C30 170.2(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C22 C23 C24 C29 -176.7(2) . . . . ?
C23 C24 C25 C21 3.5(3) . . . . ?
C23 C24 C25 C30 -171.6(3) . . . . ?
C25 C21 C22 C23 5.1(3) . . . . ?
C25 C21 C22 C27 -171.7(2) . . . . ?
C26 C21 C22 C23 133.8(3) . . . . ?
C26 C21 C22 C27 -43.0(4) . . . . ?
C26 C21 C25 C24 -133.9(2) . . . . ?
C26 C21 C25 C30 41.5(4) . . . . ?
C27 C22 C23 C24 173.4(2) . . . . ?
C27 C22 C23 C28 -6.8(5) . . . . ?
C28 C23 C24 C25 -180.0(2) . . . . ?
C28 C23 C24 C29 3.6(4) . . . . ?
C29 C24 C25 C21 179.8(3) . . . . ?
C29 C24 C25 C30 4.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1047588'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C80 H120 O12 S6 Sm4, 2(C7 H8)'
_chemical_formula_sum            'C94 H136 O12 S6 Sm4'
_chemical_formula_weight         2251.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.415(2)
_cell_length_b                   12.471(3)
_cell_length_c                   17.870(3)
_cell_angle_alpha                97.595(16)
_cell_angle_beta                 101.297(15)
_cell_angle_gamma                112.448(15)
_cell_volume                     2441.3(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.554
_exptl_absorpt_correction_T_max  0.7880
_exptl_absorpt_correction_T_min  0.4968
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red, X-Shape'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.073
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1539
_diffrn_reflns_av_unetI/netI     0.1583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28810
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.815
_diffrn_ambient_temperature      100
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube, 12x0.4mm LFF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5647
_reflns_number_total             9596
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         4.480
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.335
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9596
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0867
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1192P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2163
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C47-C41
 1.4 with sigma of 0.02
3. Rigid bond restraints
 C41
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
6.b Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46)
6.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C36(H36A,H36B,
 H36C), C40(H40A,H40B,H40C), C28(H28A,H28B,H28C), C16(H16A,H16B,H16C), C39(H39A,
 H39B,H39C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C19(H19A,H19B,H19C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C37(H37A,H37B,H37C), C1A(H1AA,H1AB,H1AC), C2(H2A,H2B,H2C), C18(H18A,H18B,H18C),
  C6(H6A,H6B,H6C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.82873(6) 0.24721(6) 0.25732(3) 0.0332(2) Uani 1 1 d . . . . .
Sm2 Sm 1.12302(6) 0.43552(6) 0.02128(4) 0.0298(2) Uani 1 1 d . . . . .
S1 S 0.9334(3) 0.2037(3) 0.08778(18) 0.0362(7) Uani 1 1 d . . . . .
S2 S 0.8328(3) 0.3305(3) 0.07387(17) 0.0306(7) Uani 1 1 d . . . . .
S3 S 0.8751(3) 0.3174(3) -0.14651(18) 0.0330(7) Uani 1 1 d . . . . .
O1 O 0.9187(9) 0.1856(9) 0.1669(5) 0.040(2) Uani 1 1 d . . . . .
O3 O 0.8330(8) 0.3520(8) 0.1590(5) 0.036(2) Uani 1 1 d . . . . .
O2 O 1.0568(8) 0.2970(9) 0.0959(5) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.8107(8) 0.3874(8) -0.1133(5) 0.038(2) Uani 1 1 d . . . . .
O4 O 0.9345(8) 0.4374(8) 0.0611(5) 0.0333(19) Uani 1 1 d . . . . .
O6 O 0.9536(8) 0.2980(8) -0.0767(5) 0.038(2) Uani 1 1 d . . . . .
C34 C 0.7206(16) 0.1499(15) -0.3232(8) 0.054(4) Uani 1 1 d . . . . .
C38 C 0.862(3) 0.047(2) -0.3487(12) 0.097(8) Uani 1 1 d . . . . .
H38A H 0.8046 -0.0315 -0.3810 0.146 Uiso 1 1 calc GR . . . .
H38B H 0.9325 0.0413 -0.3171 0.146 Uiso 1 1 calc GR . . . .
H38C H 0.8878 0.1023 -0.3827 0.146 Uiso 1 1 calc GR . . . .
C32 C 0.8139(15) 0.0966(13) -0.2199(8) 0.048(4) Uani 1 1 d . . . . .
C14 C 0.6490(14) 0.0385(14) 0.1765(9) 0.050(4) Uani 1 1 d . . . . .
C20 C 0.737(2) -0.0561(18) 0.2816(12) 0.071(5) Uani 1 1 d . . . . .
H20A H 0.8250 -0.0143 0.2900 0.106 Uiso 1 1 calc GR . . . .
H20B H 0.7065 -0.1323 0.2436 0.106 Uiso 1 1 calc GR . . . .
H20C H 0.7197 -0.0707 0.3313 0.106 Uiso 1 1 calc GR . . . .
C30 C 1.1692(17) 0.251(2) -0.1437(9) 0.067(5) Uani 1 1 d . . . . .
H30A H 1.1397 0.1684 -0.1390 0.101 Uiso 1 1 calc GR . . . .
H30B H 1.2243 0.2648 -0.1775 0.101 Uiso 1 1 calc GR . . . .
H30C H 1.1005 0.2682 -0.1668 0.101 Uiso 1 1 calc GR . . . .
C23 C 1.3616(13) 0.4997(15) 0.0334(10) 0.050(4) Uani 1 1 d . . . . .
C25 C 1.2371(15) 0.3349(16) -0.0619(9) 0.052(4) Uani 1 1 d . . . . .
C36 C 0.6799(16) 0.1217(16) -0.1305(9) 0.059(4) Uani 1 1 d . . . . .
H36A H 0.7337 0.1116 -0.0866 0.088 Uiso 1 1 calc GR . . . .
H36B H 0.6109 0.0450 -0.1556 0.088 Uiso 1 1 calc GR . . . .
H36C H 0.6508 0.1798 -0.1110 0.088 Uiso 1 1 calc GR . . . .
C35 C 0.6844(13) 0.1887(14) -0.2634(8) 0.045(3) Uani 1 1 d . . . . .
C40 C 0.5985(16) 0.2428(17) -0.2638(9) 0.059(4) Uani 1 1 d . . . . .
H40A H 0.6425 0.3280 -0.2390 0.088 Uiso 1 1 calc GR . . . .
H40B H 0.5411 0.2041 -0.2347 0.088 Uiso 1 1 calc GR . . . .
H40C H 0.5544 0.2326 -0.3180 0.088 Uiso 1 1 calc GR . . . .
C28 C 1.4526(16) 0.6248(18) 0.0743(15) 0.081(6) Uani 1 1 d . . . . .
H28A H 1.4172 0.6810 0.0633 0.121 Uiso 1 1 calc GR . . . .
H28B H 1.5250 0.6438 0.0552 0.121 Uiso 1 1 calc GR . . . .
H28C H 1.4747 0.6310 0.1309 0.121 Uiso 1 1 calc GR . . . .
C16 C 0.6249(17) 0.0864(18) 0.3792(9) 0.067(5) Uani 1 1 d . . . . .
H16A H 0.6772 0.0523 0.4050 0.101 Uiso 1 1 calc GR . . . .
H16B H 0.5405 0.0367 0.3765 0.101 Uiso 1 1 calc GR . . . .
H16C H 0.6484 0.1672 0.4093 0.101 Uiso 1 1 calc GR . . . .
C24 C 1.3056(15) 0.4537(15) -0.0480(9) 0.049(4) Uani 1 1 d . . . . .
C4 C 1.0441(13) 0.3286(14) 0.3609(7) 0.043(3) Uani 1 1 d . . . . .
C39 C 0.6830(19) 0.1613(19) -0.4063(9) 0.069(5) Uani 1 1 d . . . . .
H39A H 0.5966 0.1432 -0.4207 0.104 Uiso 1 1 calc GR . . . .
H39B H 0.6983 0.1052 -0.4419 0.104 Uiso 1 1 calc GR . . . .
H39C H 0.7298 0.2428 -0.4103 0.104 Uiso 1 1 calc GR . . . .
C5 C 0.9113(13) 0.3927(14) 0.4007(8) 0.043(3) Uani 1 1 d . . . . .
C33 C 0.8018(19) 0.0932(15) -0.2956(9) 0.064(5) Uani 1 1 d . . . . .
C26 C 1.1931(19) 0.1737(17) 0.0220(12) 0.065(5) Uani 1 1 d . . . . .
H26A H 1.1557 0.1722 0.0655 0.098 Uiso 1 1 calc GR . . . .
H26B H 1.2575 0.1464 0.0339 0.098 Uiso 1 1 calc GR . . . .
H26C H 1.1318 0.1211 -0.0260 0.098 Uiso 1 1 calc GR . . . .
C27 C 1.3572(17) 0.403(2) 0.1576(10) 0.066(5) Uani 1 1 d . . . . .
H27A H 1.4207 0.4818 0.1854 0.098 Uiso 1 1 calc GR . . . .
H27B H 1.3875 0.3422 0.1650 0.098 Uiso 1 1 calc GR . . . .
H27C H 1.2866 0.3871 0.1784 0.098 Uiso 1 1 calc GR . . . .
C31 C 0.7493(13) 0.1663(12) -0.1901(8) 0.041(3) Uani 1 1 d . . . . .
C19 C 0.665(2) -0.0310(19) 0.1050(11) 0.085(7) Uani 1 1 d . . . . .
H19A H 0.6694 0.0136 0.0636 0.127 Uiso 1 1 calc GR . . . .
H19B H 0.5959 -0.1091 0.0856 0.127 Uiso 1 1 calc GR . . . .
H19C H 0.7397 -0.0418 0.1202 0.127 Uiso 1 1 calc GR . . . .
C7 C 1.1267(13) 0.4783(15) 0.2768(9) 0.052(4) Uani 1 1 d . . . . .
H7A H 1.1804 0.4387 0.2719 0.078 Uiso 1 1 calc GR . . . .
H7B H 1.1753 0.5631 0.3015 0.078 Uiso 1 1 calc GR . . . .
H7C H 1.0770 0.4700 0.2247 0.078 Uiso 1 1 calc GR . . . .
C8 C 1.1232(16) 0.2618(19) 0.3535(10) 0.062(5) Uani 1 1 d . . . . .
H8A H 1.0755 0.1766 0.3486 0.093 Uiso 1 1 calc GR . . . .
H8B H 1.1920 0.2925 0.4003 0.093 Uiso 1 1 calc GR . . . .
H8C H 1.1529 0.2731 0.3070 0.093 Uiso 1 1 calc GR . . . .
C9 C 0.9459(19) 0.2246(19) 0.4612(10) 0.073(6) Uani 1 1 d . . . . .
H9A H 0.8738 0.2141 0.4794 0.109 Uiso 1 1 calc GR . . . .
H9B H 1.0174 0.2575 0.5063 0.109 Uiso 1 1 calc GR . . . .
H9C H 0.9369 0.1473 0.4331 0.109 Uiso 1 1 calc GR . . . .
C22 C 1.3209(15) 0.3998(15) 0.0703(9) 0.047(4) Uani 1 1 d . . . . .
C10 C 0.8297(15) 0.4175(17) 0.4442(9) 0.062(5) Uani 1 1 d . . . . .
H10A H 0.8055 0.4766 0.4241 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.8722 0.4485 0.5001 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.7576 0.3437 0.4372 0.093 Uiso 1 1 calc GR . . . .
C37 C 0.8715(19) 0.0346(15) -0.1708(10) 0.062(5) Uani 1 1 d . . . . .
H37A H 0.8993 0.0778 -0.1158 0.093 Uiso 1 1 calc GR . . . .
H37B H 0.9406 0.0323 -0.1885 0.093 Uiso 1 1 calc GR . . . .
H37C H 0.8123 -0.0469 -0.1760 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.6382(13) 0.0910(13) 0.2971(8) 0.043(3) Uani 1 1 d . . . . .
C1 C 0.9661(14) 0.4650(13) 0.3508(8) 0.046(3) Uani 1 1 d . . . . .
C12 C 0.5885(13) 0.1542(14) 0.2495(10) 0.048(4) Uani 1 1 d . . . . .
C1A C 0.5421(17) 0.145(2) 0.1010(12) 0.082(7) Uani 1 1 d . . . . .
H1AA H 0.5442 0.2248 0.1148 0.123 Uiso 1 1 calc GR . . . .
H1AB H 0.4582 0.0868 0.0775 0.123 Uiso 1 1 calc GR . . . .
H1AC H 0.5898 0.1444 0.0634 0.123 Uiso 1 1 calc GR . . . .
C13 C 0.5940(13) 0.1141(14) 0.1730(8) 0.050(4) Uani 1 1 d . . . . .
C2 C 1.3394(19) 0.522(2) -0.1117(12) 0.074(6) Uani 1 1 d . . . . .
H2A H 1.2656 0.5149 -0.1480 0.111 Uiso 1 1 calc GR . . . .
H2B H 1.3827 0.4875 -0.1405 0.111 Uiso 1 1 calc GR . . . .
H2C H 1.3914 0.6058 -0.0872 0.111 Uiso 1 1 calc GR . . . .
C15 C 0.9608(15) 0.3095(15) 0.4064(8) 0.048(4) Uani 1 1 d . . . . .
C18 C 0.5238(17) 0.229(2) 0.2696(14) 0.079(6) Uani 1 1 d . . . . .
H18A H 0.5289 0.2407 0.3258 0.119 Uiso 1 1 calc GR . . . .
H18B H 0.4387 0.1889 0.2394 0.119 Uiso 1 1 calc GR . . . .
H18C H 0.5615 0.3067 0.2569 0.119 Uiso 1 1 calc GR . . . .
C17 C 0.6761(13) 0.0204(13) 0.2501(9) 0.046(4) Uani 1 1 d . . . . .
C3 C 1.0478(11) 0.4233(12) 0.3254(8) 0.034(3) Uani 1 1 d . . . . .
C21 C 1.2461(14) 0.2994(14) 0.0105(9) 0.045(3) Uani 1 1 d . . . . .
C6 C 0.9428(17) 0.5663(16) 0.3281(12) 0.065(5) Uani 1 1 d . . . . .
H6A H 0.9735 0.5849 0.2827 0.098 Uiso 1 1 calc GR . . . .
H6B H 0.9841 0.6363 0.3721 0.098 Uiso 1 1 calc GR . . . .
H6C H 0.8556 0.5446 0.3146 0.098 Uiso 1 1 calc GR . . . .
C41 C 0.5053(16) 0.6165(19) 0.4346(11) 0.109(8) Uani 1 1 d D U . . .
C42 C 0.5121(18) 0.5485(15) 0.3690(11) 0.115(10) Uani 1 1 d G . . . .
H42 H 0.4473 0.4734 0.3433 0.137 Uiso 1 1 calc R . . . .
C43 C 0.614(2) 0.591(2) 0.3410(9) 0.109(9) Uani 1 1 d G . . . .
H43 H 0.6185 0.5441 0.2961 0.131 Uiso 1 1 calc R . . . .
C44 C 0.7087(17) 0.701(2) 0.3785(12) 0.105(9) Uani 1 1 d G . . . .
H44 H 0.7782 0.7292 0.3594 0.126 Uiso 1 1 calc R . . . .
C45 C 0.7019(16) 0.7685(16) 0.4442(11) 0.117(10) Uani 1 1 d G . . . .
H45 H 0.7667 0.8436 0.4699 0.140 Uiso 1 1 calc R . . . .
C46 C 0.6002(19) 0.7265(18) 0.4722(8) 0.112(9) Uani 1 1 d G . . . .
H46 H 0.5955 0.7729 0.5171 0.134 Uiso 1 1 calc R . . . .
C47 C 0.405(2) 0.579(4) 0.4641(19) 0.145(13) Uani 1 1 d D . . . .
H47A H 0.3352 0.5781 0.4267 0.217 Uiso 1 1 calc GR . . . .
H47B H 0.4218 0.6334 0.5141 0.217 Uiso 1 1 calc GR . . . .
H47C H 0.3865 0.4983 0.4725 0.217 Uiso 1 1 calc GR . . . .


_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 O1 2.341(8) . ?
Sm1 O3 2.322(8) . ?
Sm1 C14 2.674(15) . ?
Sm1 C4 2.664(14) . ?
Sm1 C5 2.690(13) . ?
Sm1 C11 2.720(12) . ?
Sm1 C1 2.688(15) . ?
Sm1 C12 2.722(14) . ?
Sm1 C13 2.728(14) . ?
Sm1 C15 2.675(14) . ?
Sm1 C17 2.706(13) . ?
Sm1 C3 2.671(13) . ?
Sm2 Sm2 3.9572(15) 2_765 ?
Sm2 O2 2.322(9) . ?
Sm2 O5 2.320(10) 2_765 ?
Sm2 O4 2.502(9) 2_765 ?
Sm2 O4 2.584(8) . ?
Sm2 O6 2.332(9) . ?
Sm2 C23 2.712(14) . ?
Sm2 C25 2.734(13) . ?
Sm2 C24 2.739(12) . ?
Sm2 C22 2.665(14) . ?
Sm2 C21 2.695(14) . ?
S1 S2 2.369(5) . ?
S1 O1 1.496(8) . ?
S1 O2 1.493(10) . ?
S2 O3 1.509(8) . ?
S2 O4 1.527(9) . ?
S3 O5 1.528(10) . ?
S3 O6 1.533(10) . ?
S3 C31 1.867(14) . ?
O5 Sm2 2.320(10) 2_765 ?
O4 Sm2 2.502(9) 2_765 ?
C34 C35 1.34(2) . ?
C34 C39 1.51(2) . ?
C34 C33 1.48(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C33 1.50(3) . ?
C32 C33 1.33(2) . ?
C32 C31 1.50(2) . ?
C32 C37 1.49(2) . ?
C14 C19 1.54(2) . ?
C14 C13 1.36(2) . ?
C14 C17 1.36(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C17 1.53(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C25 1.54(2) . ?
C23 C28 1.51(3) . ?
C23 C24 1.42(2) . ?
C23 C22 1.45(2) . ?
C25 C24 1.36(2) . ?
C25 C21 1.42(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 C31 1.529(19) . ?
C35 C40 1.46(2) . ?
C35 C31 1.52(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C11 1.515(17) . ?
C24 C2 1.536(19) . ?
C4 C8 1.52(2) . ?
C4 C15 1.408(19) . ?
C4 C3 1.40(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C5 C10 1.49(2) . ?
C5 C1 1.43(2) . ?
C5 C15 1.40(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C21 1.51(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C22 1.53(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C3 1.470(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 C15 1.52(2) . ?
C22 C21 1.39(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C11 C12 1.44(2) . ?
C11 C17 1.41(2) . ?
C1 C3 1.424(19) . ?
C1 C6 1.49(2) . ?
C12 C13 1.42(2) . ?
C12 C18 1.50(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A C13 1.49(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C41 C47 1.389(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 C14 78.9(4) . . ?
O1 Sm1 C4 86.2(4) . . ?
O1 Sm1 C5 135.0(4) . . ?
O1 Sm1 C11 122.3(4) . . ?
O1 Sm1 C1 114.6(4) . . ?
O1 Sm1 C12 126.2(4) . . ?
O1 Sm1 C13 97.1(4) . . ?
O1 Sm1 C15 114.0(4) . . ?
O1 Sm1 C17 92.5(4) . . ?
O1 Sm1 C3 86.0(4) . . ?
O3 Sm1 O1 70.1(3) . . ?
O3 Sm1 C14 98.6(4) . . ?
O3 Sm1 C4 112.1(4) . . ?
O3 Sm1 C5 111.8(4) . . ?
O3 Sm1 C11 130.4(4) . . ?
O3 Sm1 C1 83.5(4) . . ?
O3 Sm1 C12 100.8(4) . . ?
O3 Sm1 C13 83.7(4) . . ?
O3 Sm1 C15 132.0(4) . . ?
O3 Sm1 C17 127.8(4) . . ?
O3 Sm1 C3 83.5(4) . . ?
C14 Sm1 C5 140.0(4) . . ?
C14 Sm1 C11 48.5(4) . . ?
C14 Sm1 C1 166.0(5) . . ?
C14 Sm1 C12 49.3(5) . . ?
C14 Sm1 C13 29.1(5) . . ?
C14 Sm1 C15 129.4(5) . . ?
C14 Sm1 C17 29.3(5) . . ?
C4 Sm1 C14 138.9(5) . . ?
C4 Sm1 C5 50.3(4) . . ?
C4 Sm1 C11 116.3(4) . . ?
C4 Sm1 C1 50.1(5) . . ?
C4 Sm1 C12 140.7(4) . . ?
C4 Sm1 C13 164.0(5) . . ?
C4 Sm1 C15 30.6(4) . . ?
C4 Sm1 C17 115.4(5) . . ?
C4 Sm1 C3 30.5(4) . . ?
C5 Sm1 C11 91.6(4) . . ?
C5 Sm1 C12 98.2(4) . . ?
C5 Sm1 C13 127.9(5) . . ?
C5 Sm1 C17 114.5(4) . . ?
C11 Sm1 C12 30.6(5) . . ?
C11 Sm1 C13 49.0(4) . . ?
C1 Sm1 C5 30.9(4) . . ?
C1 Sm1 C11 120.4(4) . . ?
C1 Sm1 C12 116.7(5) . . ?
C1 Sm1 C13 138.9(5) . . ?
C1 Sm1 C17 145.4(4) . . ?
C12 Sm1 C13 30.1(5) . . ?
C15 Sm1 C5 30.2(5) . . ?
C15 Sm1 C11 89.7(4) . . ?
C15 Sm1 C1 50.3(5) . . ?
C15 Sm1 C12 110.3(5) . . ?
C15 Sm1 C13 138.1(4) . . ?
C15 Sm1 C17 100.1(5) . . ?
C17 Sm1 C11 30.1(4) . . ?
C17 Sm1 C12 50.5(5) . . ?
C17 Sm1 C13 49.0(5) . . ?
C3 Sm1 C14 163.0(5) . . ?
C3 Sm1 C5 51.2(4) . . ?
C3 Sm1 C11 139.8(4) . . ?
C3 Sm1 C1 30.8(4) . . ?
C3 Sm1 C12 147.2(4) . . ?
C3 Sm1 C13 164.9(5) . . ?
C3 Sm1 C15 50.8(4) . . ?
C3 Sm1 C17 145.9(5) . . ?
O2 Sm2 Sm2 106.3(2) . 2_765 ?
O2 Sm2 O4 68.7(3) . . ?
O2 Sm2 O4 144.9(3) . 2_765 ?
O2 Sm2 O6 83.6(3) . . ?
O2 Sm2 C23 110.0(4) . . ?
O2 Sm2 C25 100.6(4) . . ?
O2 Sm2 C24 122.9(4) . . ?
O2 Sm2 C22 79.0(4) . . ?
O2 Sm2 C21 74.1(4) . . ?
O5 Sm2 Sm2 72.0(2) 2_765 2_765 ?
O5 Sm2 O2 101.0(3) 2_765 . ?
O5 Sm2 O4 78.6(3) 2_765 2_765 ?
O5 Sm2 O4 73.6(3) 2_765 . ?
O5 Sm2 O6 141.6(3) 2_765 . ?
O5 Sm2 C23 84.7(4) 2_765 . ?
O5 Sm2 C25 133.4(4) 2_765 . ?
O5 Sm2 C24 107.1(4) 2_765 . ?
O5 Sm2 C22 95.1(4) 2_765 . ?
O5 Sm2 C21 125.2(4) 2_765 . ?
O4 Sm2 Sm2 39.66(18) 2_765 2_765 ?
O4 Sm2 Sm2 38.16(19) . 2_765 ?
O4 Sm2 O4 77.8(3) 2_765 . ?
O4 Sm2 C23 157.2(4) . . ?
O4 Sm2 C23 104.9(4) 2_765 . ?
O4 Sm2 C25 104.8(4) 2_765 . ?
O4 Sm2 C25 152.9(4) . . ?
O4 Sm2 C24 167.1(4) . . ?
O4 Sm2 C24 89.7(4) 2_765 . ?
O4 Sm2 C22 142.5(4) . . ?
O4 Sm2 C22 136.0(4) 2_765 . ?
O4 Sm2 C21 141.2(4) . . ?
O4 Sm2 C21 134.9(4) 2_765 . ?
O6 Sm2 Sm2 70.2(2) . 2_765 ?
O6 Sm2 O4 72.8(3) . . ?
O6 Sm2 O4 76.7(3) . 2_765 ?
O6 Sm2 C23 130.0(4) . . ?
O6 Sm2 C25 81.5(4) . . ?
O6 Sm2 C24 101.6(4) . . ?
O6 Sm2 C22 123.0(4) . . ?
O6 Sm2 C21 92.9(4) . . ?
C23 Sm2 Sm2 139.9(4) . 2_765 ?
C23 Sm2 C25 49.2(5) . . ?
C23 Sm2 C24 30.1(5) . . ?
C25 Sm2 Sm2 137.9(3) . 2_765 ?
C25 Sm2 C24 28.7(5) . . ?
C24 Sm2 Sm2 129.3(3) . 2_765 ?
C22 Sm2 Sm2 166.6(4) . 2_765 ?
C22 Sm2 C23 31.4(5) . . ?
C22 Sm2 C25 50.0(5) . . ?
C22 Sm2 C24 50.3(4) . . ?
C22 Sm2 C21 30.1(5) . . ?
C21 Sm2 Sm2 162.8(4) . 2_765 ?
C21 Sm2 C23 50.0(5) . . ?
C21 Sm2 C25 30.3(5) . . ?
C21 Sm2 C24 49.0(4) . . ?
O1 S1 S2 97.2(4) . . ?
O2 S1 S2 95.8(4) . . ?
O2 S1 O1 109.8(6) . . ?
O3 S2 S1 93.8(4) . . ?
O3 S2 O4 109.1(5) . . ?
O4 S2 S1 98.9(4) . . ?
O5 S3 O6 107.1(5) . . ?
O5 S3 C31 102.5(6) . . ?
O6 S3 C31 103.4(6) . . ?
S1 O1 Sm1 136.6(6) . . ?
S2 O3 Sm1 136.5(5) . . ?
S1 O2 Sm2 130.5(5) . . ?
S3 O5 Sm2 133.6(5) . 2_765 ?
Sm2 O4 Sm2 102.2(3) 2_765 . ?
S2 O4 Sm2 117.9(5) . 2_765 ?
S2 O4 Sm2 125.9(5) . . ?
S3 O6 Sm2 130.1(5) . . ?
C35 C34 C39 124.8(17) . . ?
C35 C34 C33 109.9(13) . . ?
C33 C34 C39 125.3(14) . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
C33 C32 C31 108.7(15) . . ?
C33 C32 C37 127.7(16) . . ?
C37 C32 C31 123.4(12) . . ?
C19 C14 Sm1 119.3(11) . . ?
C13 C14 Sm1 77.6(9) . . ?
C13 C14 C19 124.6(17) . . ?
C13 C14 C17 111.9(14) . . ?
C17 C14 Sm1 76.6(9) . . ?
C17 C14 C19 123.1(18) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
C28 C23 Sm2 120.1(10) . . ?
C24 C23 Sm2 76.0(8) . . ?
C24 C23 C28 127.7(17) . . ?
C24 C23 C22 106.3(14) . . ?
C22 C23 Sm2 72.5(8) . . ?
C22 C23 C28 125.9(17) . . ?
C30 C25 Sm2 120.8(11) . . ?
C24 C25 Sm2 75.9(8) . . ?
C24 C25 C30 125.1(16) . . ?
C24 C25 C21 108.8(15) . . ?
C21 C25 Sm2 73.3(8) . . ?
C21 C25 C30 126.0(17) . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
C34 C35 C40 129.2(14) . . ?
C34 C35 C31 107.4(14) . . ?
C40 C35 C31 123.4(13) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
C23 C24 Sm2 73.9(7) . . ?
C23 C24 C2 124.6(17) . . ?
C25 C24 Sm2 75.5(8) . . ?
C25 C24 C23 109.6(13) . . ?
C25 C24 C2 124.6(16) . . ?
C2 C24 Sm2 127.5(10) . . ?
C8 C4 Sm1 118.5(10) . . ?
C15 C4 Sm1 75.2(9) . . ?
C15 C4 C8 126.0(14) . . ?
C3 C4 Sm1 75.0(8) . . ?
C3 C4 C8 124.5(13) . . ?
C3 C4 C15 109.5(13) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C10 C5 Sm1 122.6(10) . . ?
C1 C5 Sm1 74.5(8) . . ?
C1 C5 C10 123.4(15) . . ?
C15 C5 Sm1 74.3(8) . . ?
C15 C5 C10 129.0(15) . . ?
C15 C5 C1 107.1(12) . . ?
C34 C33 C38 121.9(16) . . ?
C32 C33 C34 109.4(14) . . ?
C32 C33 C38 129(2) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
C32 C31 S3 102.3(10) . . ?
C32 C31 C36 117.6(13) . . ?
C32 C31 C35 104.1(12) . . ?
C36 C31 S3 110.8(10) . . ?
C35 C31 S3 100.5(9) . . ?
C35 C31 C36 119.0(13) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C9 H9A 109.5 . . ?
C15 C9 H9B 109.5 . . ?
C15 C9 H9C 109.5 . . ?
C23 C22 Sm2 76.1(8) . . ?
C23 C22 C27 126.6(16) . . ?
C27 C22 Sm2 115.5(9) . . ?
C21 C22 Sm2 76.2(9) . . ?
C21 C22 C23 106.9(13) . . ?
C21 C22 C27 126.5(15) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C16 C11 Sm1 126.6(10) . . ?
C12 C11 Sm1 74.7(7) . . ?
C12 C11 C16 122.4(15) . . ?
C17 C11 Sm1 74.4(7) . . ?
C17 C11 C16 127.7(16) . . ?
C17 C11 C12 108.8(12) . . ?
C5 C1 Sm1 74.6(8) . . ?
C5 C1 C6 126.8(15) . . ?
C3 C1 Sm1 73.9(8) . . ?
C3 C1 C5 108.4(13) . . ?
C3 C1 C6 124.8(14) . . ?
C6 C1 Sm1 117.3(11) . . ?
C11 C12 Sm1 74.6(8) . . ?
C11 C12 C18 129.3(15) . . ?
C13 C12 Sm1 75.2(8) . . ?
C13 C12 C11 104.8(13) . . ?
C13 C12 C18 125.1(17) . . ?
C18 C12 Sm1 123.1(11) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C13 C1A H1AA 109.5 . . ?
C13 C1A H1AB 109.5 . . ?
C13 C1A H1AC 109.5 . . ?
C14 C13 Sm1 73.2(9) . . ?
C14 C13 C12 108.3(14) . . ?
C14 C13 C1A 126.4(17) . . ?
C12 C13 Sm1 74.7(8) . . ?
C12 C13 C1A 125.3(18) . . ?
C1A C13 Sm1 120.5(10) . . ?
C24 C2 H2A 109.5 . . ?
C24 C2 H2B 109.5 . . ?
C24 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C15 Sm1 74.3(8) . . ?
C4 C15 C9 123.4(16) . . ?
C5 C15 Sm1 75.4(8) . . ?
C5 C15 C4 108.4(13) . . ?
C5 C15 C9 127.6(15) . . ?
C9 C15 Sm1 123.7(11) . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C17 Sm1 74.0(8) . . ?
C14 C17 C20 130.4(14) . . ?
C14 C17 C11 106.1(15) . . ?
C20 C17 Sm1 114.9(11) . . ?
C11 C17 Sm1 75.5(8) . . ?
C11 C17 C20 123.5(14) . . ?
C4 C3 Sm1 74.5(8) . . ?
C4 C3 C7 128.2(13) . . ?
C4 C3 C1 106.5(11) . . ?
C7 C3 Sm1 119.8(9) . . ?
C1 C3 Sm1 75.2(8) . . ?
C1 C3 C7 125.0(14) . . ?
C25 C21 Sm2 76.4(8) . . ?
C25 C21 C26 126.8(16) . . ?
C26 C21 Sm2 119.8(10) . . ?
C22 C21 Sm2 73.7(8) . . ?
C22 C21 C25 108.4(14) . . ?
C22 C21 C26 124.6(15) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C42 C41 C46 120.0 . . ?
C47 C41 C42 122(2) . . ?
C47 C41 C46 118(2) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

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
Sm1 C14 C13 C12 -67.1(10) . . . . ?
Sm1 C14 C13 C1A 115.9(15) . . . . ?
Sm1 C14 C17 C20 -109.3(17) . . . . ?
Sm1 C14 C17 C11 69.3(10) . . . . ?
Sm1 C4 C15 C5 -68.4(10) . . . . ?
Sm1 C4 C15 C9 120.3(15) . . . . ?
Sm1 C4 C3 C7 -116.0(14) . . . . ?
Sm1 C4 C3 C1 69.0(10) . . . . ?
Sm1 C5 C1 C3 -66.8(10) . . . . ?
Sm1 C5 C1 C6 112.9(16) . . . . ?
Sm1 C5 C15 C4 67.6(10) . . . . ?
Sm1 C5 C15 C9 -121.5(17) . . . . ?
Sm1 C11 C12 C13 69.7(9) . . . . ?
Sm1 C11 C12 C18 -120.5(17) . . . . ?
Sm1 C11 C17 C14 -68.3(10) . . . . ?
Sm1 C11 C17 C20 110.5(15) . . . . ?
Sm1 C1 C3 C4 -68.5(9) . . . . ?
Sm1 C1 C3 C7 116.3(14) . . . . ?
Sm1 C12 C13 C14 66.1(10) . . . . ?
Sm1 C12 C13 C1A -116.9(15) . . . . ?
Sm2 C23 C24 C25 -67.7(10) . . . . ?
Sm2 C23 C24 C2 124.8(14) . . . . ?
Sm2 C23 C22 C27 -111.7(14) . . . . ?
Sm2 C23 C22 C21 70.6(10) . . . . ?
Sm2 C25 C24 C23 66.6(10) . . . . ?
Sm2 C25 C24 C2 -125.8(14) . . . . ?
Sm2 C25 C21 C26 117.2(15) . . . . ?
Sm2 C25 C21 C22 -67.4(10) . . . . ?
Sm2 C22 C21 C25 69.1(10) . . . . ?
Sm2 C22 C21 C26 -115.3(14) . . . . ?
S1 S2 O3 Sm1 -29.8(7) . . . . ?
S1 S2 O4 Sm2 150.1(3) . . . 2_765 ?
S1 S2 O4 Sm2 17.5(6) . . . . ?
S2 S1 O1 Sm1 1.1(9) . . . . ?
S2 S1 O2 Sm2 -48.2(6) . . . . ?
O1 S1 O2 Sm2 -148.0(6) . . . . ?
O3 S2 O4 Sm2 114.6(6) . . . . ?
O3 S2 O4 Sm2 -112.7(5) . . . 2_765 ?
O2 S1 O1 Sm1 100.0(9) . . . . ?
O5 S3 O6 Sm2 -66.3(7) . . . . ?
O5 S3 C31 C32 -177.9(9) . . . . ?
O5 S3 C31 C36 -51.8(13) . . . . ?
O5 S3 C31 C35 75.0(10) . . . . ?
O4 S2 O3 Sm1 -130.6(7) . . . . ?
O6 S3 O5 Sm2 53.3(8) . . . 2_765 ?
O6 S3 C31 C32 -66.5(9) . . . . ?
O6 S3 C31 C36 59.6(13) . . . . ?
O6 S3 C31 C35 -173.7(9) . . . . ?
C34 C35 C31 S3 99.0(13) . . . . ?
C34 C35 C31 C32 -6.7(16) . . . . ?
C34 C35 C31 C36 -139.9(15) . . . . ?
C30 C25 C24 Sm2 117.9(15) . . . . ?
C30 C25 C24 C23 -175.5(14) . . . . ?
C30 C25 C24 C2 -8(2) . . . . ?
C30 C25 C21 Sm2 -116.3(15) . . . . ?
C30 C25 C21 C26 1(2) . . . . ?
C30 C25 C21 C22 176.3(14) . . . . ?
C23 C22 C21 Sm2 -70.5(9) . . . . ?
C23 C22 C21 C25 -1.4(16) . . . . ?
C23 C22 C21 C26 174.1(13) . . . . ?
C35 C34 C33 C38 -176.6(18) . . . . ?
C35 C34 C33 C32 1(2) . . . . ?
C40 C35 C31 S3 -81.3(15) . . . . ?
C40 C35 C31 C32 173.0(14) . . . . ?
C40 C35 C31 C36 40(2) . . . . ?
C28 C23 C24 Sm2 -117.4(15) . . . . ?
C28 C23 C24 C25 174.9(14) . . . . ?
C28 C23 C24 C2 7(2) . . . . ?
C28 C23 C22 Sm2 114.9(14) . . . . ?
C28 C23 C22 C27 3(2) . . . . ?
C28 C23 C22 C21 -174.5(14) . . . . ?
C16 C11 C12 Sm1 124.0(14) . . . . ?
C16 C11 C12 C13 -166.3(13) . . . . ?
C16 C11 C12 C18 3(2) . . . . ?
C16 C11 C17 Sm1 -124.5(15) . . . . ?
C16 C11 C17 C14 167.2(15) . . . . ?
C16 C11 C17 C20 -14(2) . . . . ?
C24 C23 C22 Sm2 -69.1(10) . . . . ?
C24 C23 C22 C27 179.2(14) . . . . ?
C24 C23 C22 C21 1.4(15) . . . . ?
C24 C25 C21 Sm2 68.2(10) . . . . ?
C24 C25 C21 C26 -174.6(14) . . . . ?
C24 C25 C21 C22 0.9(17) . . . . ?
C39 C34 C35 C40 4(3) . . . . ?
C39 C34 C35 C31 -176.6(15) . . . . ?
C39 C34 C33 C38 4(3) . . . . ?
C39 C34 C33 C32 -178.9(16) . . . . ?
C5 C1 C3 Sm1 67.3(10) . . . . ?
C5 C1 C3 C4 -1.2(16) . . . . ?
C5 C1 C3 C7 -176.4(13) . . . . ?
C33 C34 C35 C40 -175.6(16) . . . . ?
C33 C34 C35 C31 4.0(18) . . . . ?
C33 C32 C31 S3 -97.3(13) . . . . ?
C33 C32 C31 C36 141.1(15) . . . . ?
C33 C32 C31 C35 7.1(17) . . . . ?
C27 C22 C21 Sm2 111.7(14) . . . . ?
C27 C22 C21 C25 -179.2(14) . . . . ?
C27 C22 C21 C26 -4(2) . . . . ?
C31 S3 O5 Sm2 161.8(7) . . . 2_765 ?
C31 S3 O6 Sm2 -174.2(6) . . . . ?
C31 C32 C33 C34 -4.9(19) . . . . ?
C31 C32 C33 C38 171.9(19) . . . . ?
C19 C14 C13 Sm1 -117.2(15) . . . . ?
C19 C14 C13 C12 175.7(14) . . . . ?
C19 C14 C13 C1A -1(3) . . . . ?
C19 C14 C17 Sm1 116.5(15) . . . . ?
C19 C14 C17 C20 7(3) . . . . ?
C19 C14 C17 C11 -174.2(14) . . . . ?
C8 C4 C15 Sm1 -114.7(15) . . . . ?
C8 C4 C15 C5 176.9(14) . . . . ?
C8 C4 C15 C9 6(2) . . . . ?
C8 C4 C3 Sm1 114.6(14) . . . . ?
C8 C4 C3 C7 -1(2) . . . . ?
C8 C4 C3 C1 -176.4(14) . . . . ?
C22 C23 C24 Sm2 66.7(9) . . . . ?
C22 C23 C24 C25 -0.9(16) . . . . ?
C22 C23 C24 C2 -168.5(13) . . . . ?
C10 C5 C1 Sm1 -119.2(14) . . . . ?
C10 C5 C1 C3 174.0(13) . . . . ?
C10 C5 C1 C6 -6(2) . . . . ?
C10 C5 C15 Sm1 119.6(15) . . . . ?
C10 C5 C15 C4 -172.8(14) . . . . ?
C10 C5 C15 C9 -2(3) . . . . ?
C37 C32 C33 C34 170.1(16) . . . . ?
C37 C32 C33 C38 -13(3) . . . . ?
C37 C32 C31 S3 87.5(16) . . . . ?
C37 C32 C31 C36 -34(2) . . . . ?
C37 C32 C31 C35 -168.2(15) . . . . ?
C11 C12 C13 Sm1 -69.3(9) . . . . ?
C11 C12 C13 C14 -3.2(16) . . . . ?
C11 C12 C13 C1A 173.8(14) . . . . ?
C1 C5 C15 Sm1 -67.8(10) . . . . ?
C1 C5 C15 C4 -0.3(17) . . . . ?
C1 C5 C15 C9 170.6(16) . . . . ?
C12 C11 C17 Sm1 67.4(10) . . . . ?
C12 C11 C17 C14 -0.8(16) . . . . ?
C12 C11 C17 C20 177.9(14) . . . . ?
C13 C14 C17 Sm1 -70.6(11) . . . . ?
C13 C14 C17 C20 -179.9(16) . . . . ?
C13 C14 C17 C11 -1.3(17) . . . . ?
C15 C4 C3 Sm1 -67.9(11) . . . . ?
C15 C4 C3 C7 176.1(14) . . . . ?
C15 C4 C3 C1 1.1(16) . . . . ?
C15 C5 C1 Sm1 67.7(10) . . . . ?
C15 C5 C1 C3 0.9(16) . . . . ?
C15 C5 C1 C6 -179.4(15) . . . . ?
C18 C12 C13 Sm1 120.3(16) . . . . ?
C18 C12 C13 C14 -173.6(15) . . . . ?
C18 C12 C13 C1A 3(2) . . . . ?
C17 C14 C13 Sm1 70.0(11) . . . . ?
C17 C14 C13 C12 2.9(18) . . . . ?
C17 C14 C13 C1A -174.1(14) . . . . ?
C17 C11 C12 Sm1 -67.2(10) . . . . ?
C17 C11 C12 C13 2.4(15) . . . . ?
C17 C11 C12 C18 172.3(16) . . . . ?
C3 C4 C15 Sm1 67.8(10) . . . . ?
C3 C4 C15 C5 -0.5(17) . . . . ?
C3 C4 C15 C9 -171.9(14) . . . . ?
C21 C25 C24 Sm2 -66.5(10) . . . . ?
C21 C25 C24 C23 0.1(16) . . . . ?
C21 C25 C24 C2 167.6(14) . . . . ?
C6 C1 C3 Sm1 -112.4(15) . . . . ?
C6 C1 C3 C4 179.1(15) . . . . ?
C6 C1 C3 C7 4(2) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C47 C41 C42 C43 179(2) . . . . ?
C47 C41 C46 C45 -179(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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 1047589'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_audit_creation_date             2015-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.12 svn.r3133 for OlexSys, GUI svn.r4987)
;

#==============================================================================

_chemical_formula_moiety         'C20 H30 O2 S Sm'
_chemical_formula_sum            'C20 H30 O2 S Sm'
_chemical_formula_weight         484.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.5615(3)
_cell_length_b                   20.6022(9)
_cell_length_c                   11.7388(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.794(4)
_cell_angle_gamma                90
_cell_volume                     2033.92(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.8637
_exptl_absorpt_correction_T_min  0.7264
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red, X-Shape & LANA'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.054
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9662
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.120
_diffrn_reflns_theta_min         1.977
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Dectris 100K Pilatus'
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D Microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3066
_reflns_number_total             3985
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.767
_refine_diff_density_rms         0.171
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3985
_refine_ls_number_restraints     219
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0786P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1272
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim C9A \\sim
C10A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C7A: within 1A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) =
Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C18A) = Uanis(C16A) =
Uanis(C20A) = Uanis(C17A) = Uanis(C19A) = Uanis(C11A) = Uanis(C15A) =
Uanis(C14A) = Uanis(C13A) = Uanis(C12A)
4. Others
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=1-FVAR(1)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=FVAR(1)
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(2)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(2)
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(3)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(3)
 Sof(C11A)=Sof(C15A)=Sof(C14A)=Sof(C13A)=Sof(C12A)=1-FVAR(4)
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=Sof(C15)=FVAR(4)
 Fixed Sof: S1(0.5) S2(0.5)
5.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,
 H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F),
 C18A(H18D,H18E,H18F), C16A(H16D,H16E,H16F), C20A(H20D,H20E,H20F), C17A(H17D,
 H17E,H17F), C19A(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.64154(4) 0.40229(2) 0.83770(3) 0.02298(14) Uani 1 1 d . U . . .
S1 S 0.3354(4) 0.49610(16) 0.9225(3) 0.0217(6) Uani 0.5 1 d . U P . .
S2 S 0.4198(4) 0.44223(17) 1.0501(3) 0.0241(6) Uani 0.5 1 d . U P . .
O1 O 0.4159(6) 0.4263(3) 0.9188(4) 0.0278(8) Uani 1 1 d . U . . .
O2 O 0.3087(6) 0.5029(2) 1.0478(4) 0.0260(9) Uani 1 1 d . U . . .
C1 C 0.751(2) 0.3299(8) 1.0292(12) 0.034(2) Uani 0.604(16) 1 d . U P A 1
C2 C 0.6597(19) 0.2880(8) 0.9522(14) 0.0317(15) Uani 0.604(16) 1 d . U P A 1
C3 C 0.745(2) 0.2773(7) 0.8570(15) 0.0384(17) Uani 0.604(16) 1 d . U P A 1
C4 C 0.8814(19) 0.3161(8) 0.8779(16) 0.0389(19) Uani 0.604(16) 1 d . U P A 1
C5 C 0.8869(17) 0.3455(7) 0.9825(16) 0.0341(19) Uani 0.604(16) 1 d . U P A 1
C6 C 0.720(3) 0.3410(9) 1.1460(13) 0.062(4) Uani 0.620(13) 1 d . U P A 1
H6A H 0.6048 0.3435 1.1430 0.092 Uiso 0.620(13) 1 calc GR . P A 1
H6B H 0.7695 0.3819 1.1766 0.092 Uiso 0.620(13) 1 calc GR . P A 1
H6C H 0.7642 0.3051 1.1967 0.092 Uiso 0.620(13) 1 calc GR . P A 1
C7 C 0.5061(18) 0.2528(9) 0.950(2) 0.055(4) Uani 0.620(13) 1 d . U P A 1
H7A H 0.4539 0.2700 1.0116 0.083 Uiso 0.620(13) 1 calc GR . P A 1
H7B H 0.5274 0.2064 0.9638 0.083 Uiso 0.620(13) 1 calc GR . P A 1
H7C H 0.4365 0.2588 0.8749 0.083 Uiso 0.620(13) 1 calc GR . P A 1
C8 C 0.701(3) 0.2273(8) 0.7556(17) 0.075(5) Uani 0.620(13) 1 d . U P A 1
H8A H 0.6722 0.1857 0.7867 0.112 Uiso 0.620(13) 1 calc GR . P A 1
H8B H 0.7927 0.2210 0.7177 0.112 Uiso 0.620(13) 1 calc GR . P A 1
H8C H 0.6109 0.2437 0.6990 0.112 Uiso 0.620(13) 1 calc GR . P A 1
C9 C 1.020(2) 0.3151(12) 0.8137(19) 0.079(5) Uani 0.620(13) 1 d . U P A 1
H9A H 0.9874 0.2931 0.7390 0.119 Uiso 0.620(13) 1 calc GR . P A 1
H9B H 1.1096 0.2918 0.8602 0.119 Uiso 0.620(13) 1 calc GR . P A 1
H9C H 1.0520 0.3597 0.8005 0.119 Uiso 0.620(13) 1 calc GR . P A 1
C10 C 1.014(2) 0.3890(9) 1.0432(19) 0.070(5) Uani 0.620(13) 1 d . U P A 1
H10A H 1.0562 0.4151 0.9860 0.105 Uiso 0.620(13) 1 calc GR . P A 1
H10B H 1.0999 0.3629 1.0879 0.105 Uiso 0.620(13) 1 calc GR . P A 1
H10C H 0.9701 0.4178 1.0957 0.105 Uiso 0.620(13) 1 calc GR . P A 1
C11 C 0.629(2) 0.3869(8) 0.6019(12) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C12 C 0.7113(18) 0.4503(9) 0.6390(12) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C13 C 0.593(2) 0.4921(7) 0.6659(11) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C14 C 0.4496(19) 0.4568(8) 0.6549(12) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C15 C 0.476(2) 0.3940(8) 0.6168(14) 0.0303(5) Uani 0.543(10) 1 d . U P A 1
C16 C 0.6763(17) 0.3272(7) 0.5379(11) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H16A H 0.7894 0.3297 0.5337 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H16B H 0.6128 0.3259 0.4592 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H16C H 0.6566 0.2877 0.5798 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C17 C 0.8755(16) 0.4575(7) 0.6224(11) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H17A H 0.9273 0.4925 0.6722 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H17B H 0.8761 0.4681 0.5411 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H17C H 0.9331 0.4168 0.6427 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C18 C 0.6280(17) 0.5624(7) 0.6940(11) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H18A H 0.5542 0.5789 0.7416 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H18B H 0.6157 0.5874 0.6219 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H18C H 0.7374 0.5667 0.7368 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C19 C 0.2999(16) 0.4925(7) 0.6736(11) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H19A H 0.2393 0.4647 0.7172 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H19B H 0.2343 0.5033 0.5983 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H19C H 0.3302 0.5325 0.7173 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C20 C 0.3436(18) 0.3441(8) 0.5906(12) 0.0303(5) Uani 0.541(6) 1 d . U P A 1
H20A H 0.2664 0.3578 0.5224 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H20B H 0.2904 0.3402 0.6573 0.045 Uiso 0.541(6) 1 calc GR . P A 1
H20C H 0.3886 0.3019 0.5753 0.045 Uiso 0.541(6) 1 calc GR . P A 1
C1A C 0.831(3) 0.3557(10) 1.0317(17) 0.034(3) Uani 0.396(16) 1 d . U P A 2
C2A C 0.689(3) 0.3243(14) 1.025(2) 0.041(3) Uani 0.396(16) 1 d . U P A 2
C3A C 0.665(4) 0.2794(14) 0.920(2) 0.041(2) Uani 0.396(16) 1 d . U P A 2
C4A C 0.808(3) 0.2884(12) 0.8791(17) 0.035(2) Uani 0.396(16) 1 d . U P A 2
C5A C 0.904(3) 0.3348(13) 0.942(2) 0.032(2) Uani 0.396(16) 1 d . U P A 2
C6A C 0.575(5) 0.331(2) 1.111(3) 0.094(8) Uani 0.380(13) 1 d . U P A 2
H6AA H 0.5936 0.3727 1.1515 0.141 Uiso 0.380(13) 1 calc GR . P A 2
H6AB H 0.5935 0.2955 1.1673 0.141 Uiso 0.380(13) 1 calc GR . P A 2
H6AC H 0.4648 0.3293 1.0686 0.141 Uiso 0.380(13) 1 calc GR . P A 2
C7A C 0.532(5) 0.2339(18) 0.881(5) 0.103(9) Uani 0.380(13) 1 d . U P A 2
H7AA H 0.5562 0.1916 0.9177 0.155 Uiso 0.380(13) 1 calc GR . P A 2
H7AB H 0.5161 0.2290 0.7963 0.155 Uiso 0.380(13) 1 calc GR . P A 2
H7AC H 0.4342 0.2512 0.9018 0.155 Uiso 0.380(13) 1 calc GR . P A 2
C8A C 0.842(5) 0.2428(16) 0.791(2) 0.076(7) Uani 0.380(13) 1 d . U P A 2
H8AA H 0.8164 0.1986 0.8125 0.114 Uiso 0.380(13) 1 calc GR . P A 2
H8AB H 0.9549 0.2454 0.7866 0.114 Uiso 0.380(13) 1 calc GR . P A 2
H8AC H 0.7773 0.2540 0.7158 0.114 Uiso 0.380(13) 1 calc GR . P A 2
C9A C 1.070(3) 0.3507(16) 0.923(3) 0.067(7) Uani 0.380(13) 1 d . U P A 2
H9AA H 1.0922 0.3969 0.9384 0.101 Uiso 0.380(13) 1 calc GR . P A 2
H9AB H 1.0778 0.3411 0.8422 0.101 Uiso 0.380(13) 1 calc GR . P A 2
H9AC H 1.1481 0.3245 0.9751 0.101 Uiso 0.380(13) 1 calc GR . P A 2
C10A C 0.916(5) 0.4011(18) 1.125(3) 0.087(9) Uani 0.380(13) 1 d . U P A 2
H10D H 0.8475 0.4096 1.1820 0.131 Uiso 0.380(13) 1 calc GR . P A 2
H10E H 0.9397 0.4421 1.0899 0.131 Uiso 0.380(13) 1 calc GR . P A 2
H10F H 1.0151 0.3809 1.1644 0.131 Uiso 0.380(13) 1 calc GR . P A 2
C18A C 0.764(2) 0.5363(8) 0.6703(13) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H18D H 0.7371 0.5608 0.7355 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H18E H 0.7405 0.5626 0.5997 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H18F H 0.8775 0.5254 0.6868 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C16A C 0.590(2) 0.3035(8) 0.5553(13) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H16D H 0.7001 0.2878 0.5742 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H16E H 0.5580 0.3074 0.4709 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H16F H 0.5200 0.2727 0.5847 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C20A C 0.295(2) 0.3693(9) 0.6083(14) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H20D H 0.2544 0.3626 0.5253 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H20E H 0.2148 0.3926 0.6424 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H20F H 0.3163 0.3271 0.6467 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C17A C 0.883(2) 0.3871(8) 0.6045(13) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H17D H 0.9629 0.3929 0.6754 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H17E H 0.9143 0.4121 0.5413 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H17F H 0.8757 0.3410 0.5837 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C19A C 0.3870(19) 0.5241(8) 0.6514(13) 0.0303(5) Uani 0.459(6) 1 d . U P A 2
H19D H 0.3202 0.5272 0.5741 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H19E H 0.4419 0.5654 0.6713 0.045 Uiso 0.459(6) 1 calc GR . P A 2
H19F H 0.3203 0.5141 0.7085 0.045 Uiso 0.459(6) 1 calc GR . P A 2
C11A C 0.579(2) 0.3718(9) 0.6130(14) 0.0303(5) Uani 0.457(10) 1 d . U P A 2
C15A C 0.454(2) 0.4106(9) 0.6253(17) 0.0303(5) Uani 0.457(10) 1 d . U P A 2
C14A C 0.503(3) 0.4732(10) 0.6518(15) 0.0303(5) Uani 0.457(10) 1 d . U P A 2
C13A C 0.672(2) 0.4774(10) 0.6540(14) 0.0303(5) Uani 0.457(10) 1 d . U P A 2
C12A C 0.716(2) 0.4119(10) 0.6259(14) 0.0303(5) Uani 0.457(10) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O1 2.360(5) . ?
Sm1 O2 2.364(5) 3_667 ?
Sm1 C2 2.701(16) . ?
Sm1 C4 2.689(13) . ?
Sm1 C5 2.708(13) . ?
Sm1 C12 2.701(13) . ?
Sm1 C14 2.692(15) . ?
Sm1 C2A 2.69(2) . ?
Sm1 C11A 2.666(17) . ?
Sm1 C15A 2.71(2) . ?
Sm1 C13A 2.705(16) . ?
Sm1 C12A 2.685(15) . ?
S1 S2 2.420(5) 3_667 ?
S1 S2 1.895(5) . ?
S1 O1 1.599(6) . ?
S1 O2 1.536(5) . ?
S2 S1 2.420(5) 3_667 ?
S2 O1 1.570(6) . ?
S2 O2 1.568(6) . ?
O2 Sm1 2.364(5) 3_667 ?
C1 C2 1.38(2) . ?
C1 C5 1.41(2) . ?
C1 C6 1.46(2) . ?
C2 C3 1.46(2) . ?
C2 C7 1.50(2) . ?
C3 C4 1.40(2) . ?
C3 C8 1.57(2) . ?
C4 C5 1.36(2) . ?
C4 C9 1.519(19) . ?
C5 C10 1.49(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.51(2) . ?
C11 C15 1.37(2) . ?
C11 C16 1.53(2) . ?
C12 C13 1.41(2) . ?
C12 C17 1.46(2) . ?
C13 C14 1.41(2) . ?
C13 C18 1.50(2) . ?
C14 C15 1.40(2) . ?
C14 C19 1.53(2) . ?
C15 C20 1.52(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1A C2A 1.37(4) . ?
C1A C5A 1.39(3) . ?
C1A C10A 1.52(3) . ?
C2A C3A 1.52(4) . ?
C2A C6A 1.53(3) . ?
C3A C4A 1.41(4) . ?
C3A C7A 1.49(4) . ?
C4A C5A 1.38(4) . ?
C4A C8A 1.46(3) . ?
C5A C9A 1.52(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C18A C13A 1.44(2) . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C16A C11A 1.57(2) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C20A C15A 1.59(3) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C17A C12A 1.59(2) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A C14A 1.44(2) . ?
C11A C15A 1.36(3) . ?
C11A C12A 1.42(3) . ?
C15A C14A 1.37(3) . ?
C14A C13A 1.45(3) . ?
C13A C12A 1.45(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm1 O2 70.83(17) . 3_667 ?
O1 Sm1 C2 87.5(3) . . ?
O1 Sm1 C4 136.3(3) . . ?
O1 Sm1 C5 115.8(4) . . ?
O1 Sm1 C12 127.0(4) . . ?
O1 Sm1 C14 79.1(3) . . ?
O1 Sm1 C2A 78.7(5) . . ?
O1 Sm1 C11A 114.8(4) . . ?
O1 Sm1 C15A 88.2(4) . . ?
O1 Sm1 C13A 114.2(5) . . ?
O1 Sm1 C12A 135.3(4) . . ?
O2 Sm1 C2 116.7(4) 3_667 . ?
O2 Sm1 C4 113.3(5) 3_667 . ?
O2 Sm1 C5 87.9(4) 3_667 . ?
O2 Sm1 C12 98.2(4) 3_667 . ?
O2 Sm1 C14 97.3(4) 3_667 . ?
O2 Sm1 C2A 92.6(7) 3_667 . ?
O2 Sm1 C11A 137.6(4) 3_667 . ?
O2 Sm1 C15A 119.0(4) 3_667 . ?
O2 Sm1 C13A 87.0(4) 3_667 . ?
O2 Sm1 C12A 114.6(5) 3_667 . ?
C2 Sm1 C5 49.1(5) . . ?
C2 Sm1 C12 138.4(5) . . ?
C4 Sm1 C2 50.7(4) . . ?
C4 Sm1 C5 29.2(5) . . ?
C4 Sm1 C12 96.2(5) . . ?
C12 Sm1 C5 115.4(5) . . ?
C14 Sm1 C2 136.9(5) . . ?
C14 Sm1 C4 138.4(5) . . ?
C14 Sm1 C5 165.2(5) . . ?
C14 Sm1 C12 50.2(5) . . ?
C2A Sm1 C15A 139.6(8) . . ?
C2A Sm1 C13A 166.0(7) . . ?
C11A Sm1 C2A 129.7(8) . . ?
C11A Sm1 C15A 29.4(5) . . ?
C11A Sm1 C13A 51.5(6) . . ?
C11A Sm1 C12A 30.8(6) . . ?
C13A Sm1 C15A 50.1(6) . . ?
C12A Sm1 C2A 140.8(7) . . ?
C12A Sm1 C15A 49.1(5) . . ?
C12A Sm1 C13A 31.3(5) . . ?
S2 S1 S2 90.59(18) . 3_667 ?
O1 S1 S2 52.6(2) . . ?
O1 S1 S2 96.3(2) . 3_667 ?
O2 S1 S2 96.1(3) . 3_667 ?
O2 S1 S2 53.1(2) . . ?
O2 S1 O1 104.5(3) . . ?
S1 S2 S1 89.42(18) . 3_667 ?
O1 S2 S1 54.0(2) . . ?
O1 S2 S1 95.7(2) . 3_667 ?
O2 S2 S1 51.6(2) . . ?
O2 S2 S1 95.2(3) . 3_667 ?
O2 S2 O1 104.4(3) . . ?
S1 O1 Sm1 126.1(3) . . ?
S2 O1 Sm1 124.8(3) . . ?
S2 O1 S1 73.4(3) . . ?
S1 O2 Sm1 125.2(3) . 3_667 ?
S1 O2 S2 75.2(3) . . ?
S2 O2 Sm1 127.2(3) . 3_667 ?
C2 C1 Sm1 74.7(8) . . ?
C2 C1 C5 107.2(15) . . ?
C2 C1 C6 121.9(16) . . ?
C5 C1 Sm1 74.7(8) . . ?
C5 C1 C6 129.6(18) . . ?
C6 C1 Sm1 126.5(11) . . ?
C1 C2 Sm1 75.7(9) . . ?
C1 C2 C3 107.0(14) . . ?
C1 C2 C7 134.4(16) . . ?
C3 C2 Sm1 75.0(8) . . ?
C3 C2 C7 118.6(16) . . ?
C7 C2 Sm1 116.6(11) . . ?
C2 C3 Sm1 73.7(8) . . ?
C2 C3 C8 126.7(17) . . ?
C4 C3 Sm1 73.8(8) . . ?
C4 C3 C2 107.4(14) . . ?
C4 C3 C8 125.7(16) . . ?
C8 C3 Sm1 122.2(11) . . ?
C3 C4 Sm1 76.2(8) . . ?
C3 C4 C9 127.5(18) . . ?
C5 C4 Sm1 76.2(8) . . ?
C5 C4 C3 107.4(13) . . ?
C5 C4 C9 123.7(19) . . ?
C9 C4 Sm1 124.3(10) . . ?
C1 C5 Sm1 75.2(8) . . ?
C1 C5 C10 122.3(19) . . ?
C4 C5 Sm1 74.6(8) . . ?
C4 C5 C1 110.9(14) . . ?
C4 C5 C10 126.8(18) . . ?
C10 C5 Sm1 116.9(10) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Sm1 71.5(7) . . ?
C12 C11 C16 133.4(15) . . ?
C15 C11 Sm1 73.5(9) . . ?
C15 C11 C12 106.0(13) . . ?
C15 C11 C16 119.7(16) . . ?
C16 C11 Sm1 128.1(9) . . ?
C11 C12 Sm1 76.5(8) . . ?
C13 C12 Sm1 75.3(7) . . ?
C13 C12 C11 106.1(13) . . ?
C13 C12 C17 135.9(17) . . ?
C17 C12 Sm1 121.7(9) . . ?
C17 C12 C11 117.1(16) . . ?
C12 C13 Sm1 74.5(8) . . ?
C12 C13 C14 108.3(14) . . ?
C12 C13 C18 120.8(16) . . ?
C14 C13 Sm1 74.1(8) . . ?
C14 C13 C18 130.8(15) . . ?
C18 C13 Sm1 119.9(9) . . ?
C13 C14 Sm1 75.6(8) . . ?
C13 C14 C19 118.4(14) . . ?
C15 C14 Sm1 76.0(9) . . ?
C15 C14 C13 108.5(14) . . ?
C15 C14 C19 132.8(16) . . ?
C19 C14 Sm1 119.3(9) . . ?
C11 C15 Sm1 77.7(10) . . ?
C11 C15 C14 110.8(15) . . ?
C11 C15 C20 126.9(15) . . ?
C14 C15 Sm1 74.0(9) . . ?
C14 C15 C20 122.2(15) . . ?
C20 C15 Sm1 118.2(9) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2A C1A Sm1 74.7(12) . . ?
C2A C1A C5A 110(2) . . ?
C2A C1A C10A 129(3) . . ?
C5A C1A Sm1 76.0(12) . . ?
C5A C1A C10A 121(3) . . ?
C10A C1A Sm1 121.2(17) . . ?
C1A C2A Sm1 76.0(12) . . ?
C1A C2A C3A 108(2) . . ?
C1A C2A C6A 126(3) . . ?
C3A C2A Sm1 74.0(12) . . ?
C6A C2A Sm1 117.8(18) . . ?
C6A C2A C3A 126(3) . . ?
C2A C3A Sm1 73.2(14) . . ?
C4A C3A Sm1 76.4(14) . . ?
C4A C3A C2A 102(2) . . ?
C4A C3A C7A 130(3) . . ?
C7A C3A Sm1 118(2) . . ?
C7A C3A C2A 128(3) . . ?
C3A C4A Sm1 73.6(14) . . ?
C3A C4A C8A 117(3) . . ?
C5A C4A Sm1 75.0(13) . . ?
C5A C4A C3A 112(2) . . ?
C5A C4A C8A 130(3) . . ?
C8A C4A Sm1 126.1(15) . . ?
C1A C5A Sm1 74.3(12) . . ?
C1A C5A C9A 128(3) . . ?
C4A C5A Sm1 75.8(13) . . ?
C4A C5A C1A 108(2) . . ?
C4A C5A C9A 123(3) . . ?
C9A C5A Sm1 122.6(15) . . ?
C2A C6A H6AA 109.5 . . ?
C2A C6A H6AB 109.5 . . ?
C2A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C3A C7A H7AA 109.5 . . ?
C3A C7A H7AB 109.5 . . ?
C3A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C4A C8A H8AA 109.5 . . ?
C4A C8A H8AB 109.5 . . ?
C4A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C5A C9A H9AA 109.5 . . ?
C5A C9A H9AB 109.5 . . ?
C5A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C1A C10A H10D 109.5 . . ?
C1A C10A H10E 109.5 . . ?
C1A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C13A C18A H18D 109.5 . . ?
C13A C18A H18E 109.5 . . ?
C13A C18A H18F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C11A C16A H16D 109.5 . . ?
C11A C16A H16E 109.5 . . ?
C11A C16A H16F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C15A C20A H20D 109.5 . . ?
C15A C20A H20E 109.5 . . ?
C15A C20A H20F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C12A C17A H17D 109.5 . . ?
C12A C17A H17E 109.5 . . ?
C12A C17A H17F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
C16A C11A Sm1 128.3(11) . . ?
C15A C11A Sm1 77.0(11) . . ?
C15A C11A C16A 133.1(19) . . ?
C15A C11A C12A 107.3(17) . . ?
C12A C11A Sm1 75.4(9) . . ?
C12A C11A C16A 116.6(16) . . ?
C20A C15A Sm1 115.5(11) . . ?
C11A C15A Sm1 73.6(11) . . ?
C11A C15A C20A 110.1(18) . . ?
C11A C15A C14A 111.2(19) . . ?
C14A C15A Sm1 75.3(11) . . ?
C14A C15A C20A 138.7(18) . . ?
C19A C14A Sm1 126.4(11) . . ?
C19A C14A C13A 130(2) . . ?
C15A C14A Sm1 75.3(11) . . ?
C15A C14A C19A 120(2) . . ?
C15A C14A C13A 108.9(17) . . ?
C13A C14A Sm1 74.4(9) . . ?
C18A C13A Sm1 120.5(11) . . ?
C18A C13A C14A 125(2) . . ?
C18A C13A C12A 130.6(19) . . ?
C14A C13A Sm1 74.6(9) . . ?
C12A C13A Sm1 73.6(9) . . ?
C12A C13A C14A 104.0(15) . . ?
C17A C12A Sm1 120.0(10) . . ?
C11A C12A Sm1 73.9(9) . . ?
C11A C12A C17A 123.3(17) . . ?
C11A C12A C13A 108.6(15) . . ?
C13A C12A Sm1 75.1(8) . . ?
C13A C12A C17A 127.9(18) . . ?

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
Sm1 C1 C2 C3 69.2(10) . . . . ?
Sm1 C1 C2 C7 -113.4(19) . . . . ?
Sm1 C1 C5 C4 -66.7(10) . . . . ?
Sm1 C1 C5 C10 112.8(14) . . . . ?
Sm1 C2 C3 C4 66.7(10) . . . . ?
Sm1 C2 C3 C8 -118.3(16) . . . . ?
Sm1 C3 C4 C5 70.4(10) . . . . ?
Sm1 C3 C4 C9 -122.8(16) . . . . ?
Sm1 C4 C5 C1 67.1(11) . . . . ?
Sm1 C4 C5 C10 -112.4(15) . . . . ?
Sm1 C11 C12 C13 -70.0(9) . . . . ?
Sm1 C11 C12 C17 119.0(12) . . . . ?
Sm1 C11 C15 C14 67.3(11) . . . . ?
Sm1 C11 C15 C20 -116.2(15) . . . . ?
Sm1 C12 C13 C14 -67.0(9) . . . . ?
Sm1 C12 C13 C18 115.9(12) . . . . ?
Sm1 C13 C14 C15 -69.6(10) . . . . ?
Sm1 C13 C14 C19 115.8(12) . . . . ?
Sm1 C14 C15 C11 -69.7(12) . . . . ?
Sm1 C14 C15 C20 113.6(14) . . . . ?
Sm1 C1A C2A C3A 67.6(16) . . . . ?
Sm1 C1A C2A C6A -114(3) . . . . ?
Sm1 C1A C5A C4A -68.9(16) . . . . ?
Sm1 C1A C5A C9A 119(2) . . . . ?
Sm1 C2A C3A C4A 71.7(16) . . . . ?
Sm1 C2A C3A C7A -113(3) . . . . ?
Sm1 C3A C4A C5A 65.7(17) . . . . ?
Sm1 C3A C4A C8A -123(2) . . . . ?
Sm1 C4A C5A C1A 68.0(15) . . . . ?
Sm1 C4A C5A C9A -120(2) . . . . ?
Sm1 C11A C15A C20A -111.7(13) . . . . ?
Sm1 C11A C15A C14A 66.6(14) . . . . ?
Sm1 C11A C12A C17A 115.7(14) . . . . ?
Sm1 C11A C12A C13A -67.6(11) . . . . ?
Sm1 C15A C14A C19A -123.8(15) . . . . ?
Sm1 C15A C14A C13A 67.5(12) . . . . ?
Sm1 C14A C13A C18A -116.8(16) . . . . ?
Sm1 C14A C13A C12A 68.3(10) . . . . ?
Sm1 C13A C12A C17A -116.7(15) . . . . ?
Sm1 C13A C12A C11A 66.9(11) . . . . ?
S1 S2 O1 Sm1 122.8(4) . . . . ?
S1 S2 O1 Sm1 37.7(4) 3_667 . . . ?
S1 S2 O1 S1 -85.1(2) 3_667 . . . ?
S1 S2 O2 Sm1 -38.2(3) 3_667 . . 3_667 ?
S1 S2 O2 Sm1 -123.2(4) . . . 3_667 ?
S1 S2 O2 S1 85.1(2) 3_667 . . . ?
S2 S1 S2 S1 -0.002(1) 3_667 . . 3_667 ?
S2 S1 S2 O1 -97.4(3) 3_667 . . . ?
S2 S1 S2 O2 97.1(3) 3_667 . . . ?
S2 S1 O1 Sm1 -121.4(4) . . . . ?
S2 S1 O1 Sm1 -35.4(4) 3_667 . . . ?
S2 S1 O1 S2 85.9(2) 3_667 . . . ?
S2 S1 O2 Sm1 39.2(3) 3_667 . . 3_667 ?
S2 S1 O2 Sm1 125.4(4) . . . 3_667 ?
S2 S1 O2 S2 -86.2(2) 3_667 . . . ?
O1 S1 S2 S1 97.4(3) . . . 3_667 ?
O1 S1 S2 O2 -165.4(4) . . . . ?
O1 S1 O2 Sm1 137.3(3) . . . 3_667 ?
O1 S1 O2 S2 11.9(3) . . . . ?
O1 S2 O2 Sm1 -135.4(3) . . . 3_667 ?
O1 S2 O2 S1 -12.1(3) . . . . ?
O2 S1 S2 S1 -97.1(3) . . . 3_667 ?
O2 S1 S2 O1 165.4(4) . . . . ?
O2 S1 O1 Sm1 -133.4(3) . . . . ?
O2 S1 O1 S2 -12.0(3) . . . . ?
O2 S2 O1 Sm1 134.5(3) . . . . ?
O2 S2 O1 S1 11.8(3) . . . . ?
C1 C2 C3 Sm1 -69.6(11) . . . . ?
C1 C2 C3 C4 -3.0(17) . . . . ?
C1 C2 C3 C8 172.1(16) . . . . ?
C2 C1 C5 Sm1 68.2(11) . . . . ?
C2 C1 C5 C4 1.5(17) . . . . ?
C2 C1 C5 C10 -179.0(14) . . . . ?
C2 C3 C4 Sm1 -66.6(10) . . . . ?
C2 C3 C4 C5 3.8(16) . . . . ?
C2 C3 C4 C9 170.6(15) . . . . ?
C3 C4 C5 Sm1 -70.4(10) . . . . ?
C3 C4 C5 C1 -3.4(16) . . . . ?
C3 C4 C5 C10 177.2(15) . . . . ?
C5 C1 C2 Sm1 -68.2(10) . . . . ?
C5 C1 C2 C3 0.9(17) . . . . ?
C5 C1 C2 C7 178.4(17) . . . . ?
C6 C1 C2 Sm1 123.7(15) . . . . ?
C6 C1 C2 C3 -167.1(15) . . . . ?
C6 C1 C2 C7 10(3) . . . . ?
C6 C1 C5 Sm1 -125.0(18) . . . . ?
C6 C1 C5 C4 168.3(16) . . . . ?
C6 C1 C5 C10 -12(3) . . . . ?
C7 C2 C3 Sm1 112.4(14) . . . . ?
C7 C2 C3 C4 179.1(14) . . . . ?
C7 C2 C3 C8 -6(2) . . . . ?
C8 C3 C4 Sm1 118.3(15) . . . . ?
C8 C3 C4 C5 -171.3(14) . . . . ?
C8 C3 C4 C9 -5(3) . . . . ?
C9 C4 C5 Sm1 122.2(15) . . . . ?
C9 C4 C5 C1 -170.7(15) . . . . ?
C9 C4 C5 C10 10(2) . . . . ?
C11 C12 C13 Sm1 70.9(9) . . . . ?
C11 C12 C13 C14 3.9(15) . . . . ?
C11 C12 C13 C18 -173.3(12) . . . . ?
C12 C11 C15 Sm1 -64.6(9) . . . . ?
C12 C11 C15 C14 2.7(17) . . . . ?
C12 C11 C15 C20 179.3(14) . . . . ?
C12 C13 C14 Sm1 67.2(9) . . . . ?
C12 C13 C14 C15 -2.3(16) . . . . ?
C12 C13 C14 C19 -176.9(11) . . . . ?
C13 C14 C15 Sm1 69.3(10) . . . . ?
C13 C14 C15 C11 -0.4(17) . . . . ?
C13 C14 C15 C20 -177.1(13) . . . . ?
C15 C11 C12 Sm1 66.0(11) . . . . ?
C15 C11 C12 C13 -4.0(15) . . . . ?
C15 C11 C12 C17 -175.1(13) . . . . ?
C16 C11 C12 Sm1 -125.5(16) . . . . ?
C16 C11 C12 C13 164.5(14) . . . . ?
C16 C11 C12 C17 -6(2) . . . . ?
C16 C11 C15 Sm1 124.9(12) . . . . ?
C16 C11 C15 C14 -167.7(13) . . . . ?
C16 C11 C15 C20 9(2) . . . . ?
C17 C12 C13 Sm1 -120.7(16) . . . . ?
C17 C12 C13 C14 172.3(15) . . . . ?
C17 C12 C13 C18 -5(2) . . . . ?
C18 C13 C14 Sm1 -116.0(14) . . . . ?
C18 C13 C14 C15 174.4(14) . . . . ?
C18 C13 C14 C19 0(2) . . . . ?
C19 C14 C15 Sm1 -117.2(16) . . . . ?
C19 C14 C15 C11 173.1(15) . . . . ?
C19 C14 C15 C20 -4(2) . . . . ?
C1A C2A C3A Sm1 -69.0(16) . . . . ?
C1A C2A C3A C4A 3(3) . . . . ?
C1A C2A C3A C7A 178(3) . . . . ?
C2A C1A C5A Sm1 67.8(15) . . . . ?
C2A C1A C5A C4A -1(2) . . . . ?
C2A C1A C5A C9A -173(2) . . . . ?
C2A C3A C4A Sm1 -69.2(15) . . . . ?
C2A C3A C4A C5A -3(3) . . . . ?
C2A C3A C4A C8A 168(2) . . . . ?
C3A C4A C5A Sm1 -64.9(18) . . . . ?
C3A C4A C5A C1A 3(3) . . . . ?
C3A C4A C5A C9A 175(2) . . . . ?
C5A C1A C2A Sm1 -68.7(15) . . . . ?
C5A C1A C2A C3A -1(3) . . . . ?
C5A C1A C2A C6A 177(2) . . . . ?
C6A C2A C3A Sm1 113(3) . . . . ?
C6A C2A C3A C4A -175(2) . . . . ?
C6A C2A C3A C7A 0(5) . . . . ?
C7A C3A C4A Sm1 116(3) . . . . ?
C7A C3A C4A C5A -178(3) . . . . ?
C7A C3A C4A C8A -7(4) . . . . ?
C8A C4A C5A Sm1 125(3) . . . . ?
C8A C4A C5A C1A -167(2) . . . . ?
C8A C4A C5A C9A 5(4) . . . . ?
C10A C1A C2A Sm1 118(3) . . . . ?
C10A C1A C2A C3A -174(3) . . . . ?
C10A C1A C2A C6A 4(4) . . . . ?
C10A C1A C5A Sm1 -118(2) . . . . ?
C10A C1A C5A C4A 173(2) . . . . ?
C10A C1A C5A C9A 1(4) . . . . ?
C18A C13A C12A Sm1 116.4(17) . . . . ?
C18A C13A C12A C17A 0(3) . . . . ?
C18A C13A C12A C11A -176.8(16) . . . . ?
C16A C11A C15A Sm1 131(2) . . . . ?
C16A C11A C15A C20A 19(3) . . . . ?
C16A C11A C15A C14A -162.5(18) . . . . ?
C16A C11A C12A Sm1 -125.8(13) . . . . ?
C16A C11A C12A C17A -10(2) . . . . ?
C16A C11A C12A C13A 166.6(13) . . . . ?
C20A C15A C14A Sm1 112(2) . . . . ?
C20A C15A C14A C19A -12(3) . . . . ?
C20A C15A C14A C13A 179(2) . . . . ?
C19A C14A C13A Sm1 124.6(18) . . . . ?
C19A C14A C13A C18A 8(3) . . . . ?
C19A C14A C13A C12A -167.1(17) . . . . ?
C11A C15A C14A Sm1 -65.5(14) . . . . ?
C11A C15A C14A C19A 170.7(15) . . . . ?
C11A C15A C14A C13A 2(2) . . . . ?
C15A C11A C12A Sm1 71.0(13) . . . . ?
C15A C11A C12A C17A -173.3(15) . . . . ?
C15A C11A C12A C13A 3.4(19) . . . . ?
C15A C14A C13A Sm1 -68.1(13) . . . . ?
C15A C14A C13A C18A 175.2(16) . . . . ?
C15A C14A C13A C12A 0.2(18) . . . . ?
C14A C13A C12A Sm1 -69.1(10) . . . . ?
C14A C13A C12A C17A 174.3(15) . . . . ?
C14A C13A C12A C11A -2.2(17) . . . . ?
C12A C11A C15A Sm1 -69.9(11) . . . . ?
C12A C11A C15A C20A 178.4(13) . . . . ?
C12A C11A C15A C14A -3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1047590'
_audit_update_record             
;
2015-02-05 deposited with the CCDC.
2015-03-31 downloaded from the CCDC.
;
_audit_creation_date             2015-01-20
_audit_creation_method           
;
 ?
;

_chemical_formula_moiety         'C60 H90 O8 S4 Sm2, C7 H8'
_chemical_formula_sum            'C67 H98 O8 S4 Sm2'
_chemical_formula_weight         1460.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.8154(4)
_cell_length_b                   12.3472(4)
_cell_length_c                   12.4497(4)
_cell_angle_alpha                76.608(2)
_cell_angle_beta                 72.242(2)
_cell_angle_gamma                74.217(2)
_cell_volume                     1642.46(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.8300
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Red, X-Shape'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.104
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17852
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.043
_diffrn_reflns_theta_min         1.741
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE STADI VARI'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6131
_reflns_number_total             6440
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.907
_refine_diff_density_min         -1.312
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6440
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+2.0957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-C34
 1.4 with sigma of 0.02
 C34-C31
 2 with sigma of 0.02
 C33-C34 \\sim C34-C31
 with sigma of 0.02
 C33-C32 \\sim C32-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C33) = Uanis(C32) = Uanis(C34) = Uanis(C31)
4. Others
 Fixed Sof: C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C33(H33)
5.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 1.03436(2) 0.12101(2) 0.55357(2) 0.01149(7) Uani 1 1 d . . . . .
S1 S 0.73471(6) 0.08631(6) 0.58712(6) 0.01415(15) Uani 1 1 d . . . . .
S2 S 0.99077(7) 0.10955(6) 0.26593(6) 0.01370(15) Uani 1 1 d . . . . .
O1 O 0.83372(19) 0.10109(19) 0.63337(18) 0.0175(4) Uani 1 1 d . . . . .
O2 O 1.2231(2) 0.02752(19) 0.45719(19) 0.0175(4) Uani 1 1 d . . . . .
O3 O 0.9663(2) 0.1253(2) 0.39046(18) 0.0177(4) Uani 1 1 d . . . . .
O4 O 1.0497(2) -0.00039(19) 0.7259(2) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.9716(3) 0.2845(3) 0.6807(3) 0.0155(6) Uani 1 1 d . . . . .
C2 C 0.9495(3) 0.3389(3) 0.5734(3) 0.0160(6) Uani 1 1 d . . . . .
C3 C 1.0636(3) 0.3366(2) 0.4909(3) 0.0149(6) Uani 1 1 d . . . . .
C4 C 1.1562(3) 0.2803(3) 0.5481(3) 0.0158(6) Uani 1 1 d . . . . .
C5 C 1.0997(3) 0.2474(3) 0.6651(3) 0.0162(6) Uani 1 1 d . . . . .
C6 C 0.8775(3) 0.2674(3) 0.7920(3) 0.0227(7) Uani 1 1 d . . . . .
H6A H 0.7986 0.2759 0.7770 0.034 Uiso 1 1 calc GR . . . .
H6B H 0.8713 0.3244 0.8380 0.034 Uiso 1 1 calc GR . . . .
H6C H 0.9013 0.1908 0.8337 0.034 Uiso 1 1 calc GR . . . .
C7 C 0.8279(3) 0.3925(3) 0.5486(3) 0.0206(6) Uani 1 1 d . . . . .
H7A H 0.8187 0.3566 0.4902 0.031 Uiso 1 1 calc GR . . . .
H7B H 0.8227 0.4743 0.5207 0.031 Uiso 1 1 calc GR . . . .
H7C H 0.7631 0.3816 0.6187 0.031 Uiso 1 1 calc GR . . . .
C8 C 1.0796(3) 0.3906(3) 0.3674(3) 0.0191(6) Uani 1 1 d . . . . .
H8A H 1.1664 0.3754 0.3275 0.029 Uiso 1 1 calc GR . . . .
H8B H 1.0477 0.4732 0.3623 0.029 Uiso 1 1 calc GR . . . .
H8C H 1.0353 0.3585 0.3320 0.029 Uiso 1 1 calc GR . . . .
C9 C 1.2918(3) 0.2627(3) 0.4964(3) 0.0201(6) Uani 1 1 d . . . . .
H9A H 1.3281 0.1808 0.5023 0.030 Uiso 1 1 calc GR . . . .
H9B H 1.3275 0.2977 0.5376 0.030 Uiso 1 1 calc GR . . . .
H9C H 1.3079 0.2982 0.4158 0.030 Uiso 1 1 calc GR . . . .
C10 C 1.1635(3) 0.1885(3) 0.7572(3) 0.0212(7) Uani 1 1 d . . . . .
H10A H 1.1140 0.1392 0.8146 0.032 Uiso 1 1 calc GR . . . .
H10B H 1.1752 0.2456 0.7935 0.032 Uiso 1 1 calc GR . . . .
H10C H 1.2428 0.1422 0.7236 0.032 Uiso 1 1 calc GR . . . .
C11 C 0.6127(3) 0.0555(3) 0.7191(3) 0.0150(6) Uani 1 1 d . . . . .
C12 C 0.5782(3) 0.1572(3) 0.7797(3) 0.0175(6) Uani 1 1 d . . . . .
C13 C 0.6083(3) 0.1227(3) 0.8800(3) 0.0182(6) Uani 1 1 d . . . . .
C14 C 0.6608(3) -0.0009(3) 0.8934(3) 0.0196(6) Uani 1 1 d . . . . .
C15 C 0.6614(3) -0.0421(3) 0.8021(3) 0.0173(6) Uani 1 1 d . . . . .
C16 C 0.5121(3) 0.0383(3) 0.6753(3) 0.0202(6) Uani 1 1 d . . . . .
H16A H 0.4864 0.1065 0.6225 0.030 Uiso 1 1 calc GR . . . .
H16B H 0.4425 0.0249 0.7400 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.5431 -0.0277 0.6353 0.030 Uiso 1 1 calc GR . . . .
C17 C 0.5215(3) 0.2738(3) 0.7292(3) 0.0247(7) Uani 1 1 d . . . . .
H17A H 0.5751 0.2974 0.6548 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.5093 0.3277 0.7804 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.4427 0.2728 0.7190 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.5908(3) 0.1929(3) 0.9691(3) 0.0266(7) Uani 1 1 d . . . . .
H18A H 0.6697 0.1882 0.9825 0.040 Uiso 1 1 calc GR . . . .
H18B H 0.5362 0.1640 1.0404 0.040 Uiso 1 1 calc GR . . . .
H18C H 0.5551 0.2726 0.9429 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.7040(3) -0.0665(4) 0.9962(3) 0.0284(8) Uani 1 1 d . . . . .
H19A H 0.7712 -0.0375 1.0016 0.043 Uiso 1 1 calc GR . . . .
H19B H 0.7322 -0.1475 0.9891 0.043 Uiso 1 1 calc GR . . . .
H19C H 0.6369 -0.0573 1.0652 0.043 Uiso 1 1 calc GR . . . .
C20 C 0.6982(3) -0.1630(3) 0.7830(3) 0.0229(7) Uani 1 1 d . . . . .
H20A H 0.6367 -0.1800 0.7553 0.034 Uiso 1 1 calc GR . . . .
H20B H 0.7053 -0.2137 0.8550 0.034 Uiso 1 1 calc GR . . . .
H20C H 0.7769 -0.1748 0.7260 0.034 Uiso 1 1 calc GR . . . .
C21 C 0.8726(3) 0.2194(3) 0.2059(3) 0.0162(6) Uani 1 1 d . . . . .
C22 C 0.9080(3) 0.3328(3) 0.1847(3) 0.0169(6) Uani 1 1 d . . . . .
C23 C 0.8177(3) 0.4038(3) 0.2462(3) 0.0174(6) Uani 1 1 d . . . . .
C24 C 0.7182(3) 0.3440(3) 0.3111(3) 0.0180(6) Uani 1 1 d . . . . .
C25 C 0.7476(3) 0.2376(3) 0.2876(3) 0.0176(6) Uani 1 1 d . . . . .
C26 C 0.8779(3) 0.1809(3) 0.0960(3) 0.0232(7) Uani 1 1 d . . . . .
H26A H 0.9620 0.1686 0.0485 0.035 Uiso 1 1 calc GR . . . .
H26B H 0.8256 0.2397 0.0540 0.035 Uiso 1 1 calc GR . . . .
H26C H 0.8495 0.1095 0.1151 0.035 Uiso 1 1 calc GR . . . .
C27 C 1.0239(3) 0.3558(3) 0.1016(3) 0.0235(7) Uani 1 1 d . . . . .
H27A H 1.0225 0.3515 0.0244 0.035 Uiso 1 1 calc GR . . . .
H27B H 1.0930 0.2989 0.1224 0.035 Uiso 1 1 calc GR . . . .
H27C H 1.0321 0.4322 0.1037 0.035 Uiso 1 1 calc GR . . . .
C28 C 0.8105(3) 0.5266(3) 0.2465(3) 0.0241(7) Uani 1 1 d . . . . .
H28A H 0.8902 0.5449 0.2078 0.036 Uiso 1 1 calc GR . . . .
H28B H 0.7863 0.5406 0.3255 0.036 Uiso 1 1 calc GR . . . .
H28C H 0.7501 0.5747 0.2064 0.036 Uiso 1 1 calc GR . . . .
C29 C 0.6018(3) 0.4014(3) 0.3851(3) 0.0263(7) Uani 1 1 d . . . . .
H29A H 0.6200 0.4324 0.4422 0.039 Uiso 1 1 calc GR . . . .
H29B H 0.5507 0.3460 0.4239 0.039 Uiso 1 1 calc GR . . . .
H29C H 0.5584 0.4636 0.3377 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.6697(3) 0.1517(3) 0.3204(3) 0.0237(7) Uani 1 1 d . . . . .
H30A H 0.5955 0.1769 0.3787 0.036 Uiso 1 1 calc GR . . . .
H30B H 0.7147 0.0778 0.3511 0.036 Uiso 1 1 calc GR . . . .
H30C H 0.6480 0.1443 0.2530 0.036 Uiso 1 1 calc GR . . . .
C31 C 0.4472(11) 0.4482(6) 1.1111(8) 0.134(3) Uani 1 1 d D . . . .
H31 H 0.4093 0.4134 1.1851 0.161 Uiso 1 1 calc R . . . .
C32 C 0.3897(11) 0.4893(5) 1.0273(7) 0.134(3) Uani 1 1 d D . . . .
C33 C 0.4386(10) 0.5395(6) 0.9185(7) 0.134(3) Uani 1 1 d D . . . .
H33 H 0.3909 0.5653 0.8646 0.161 Uiso 1 1 calc R . . . .
C34 C 0.2876(14) 0.4759(11) 1.0445(12) 0.134(3) Uani 0.5 1 d D . P . .
H34A H 0.2399 0.5429 1.0059 0.201 Uiso 0.5 1 calc GR . P . .
H34B H 0.2492 0.4661 1.1268 0.201 Uiso 0.5 1 calc GR . P . .
H34C H 0.2911 0.4080 1.0146 0.201 Uiso 0.5 1 calc GR . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 Sm1 3.8981(3) 2_756 ?
Sm1 S2 3.2142(7) 2_756 ?
Sm1 O1 2.331(2) . ?
Sm1 O2 2.314(2) . ?
Sm1 O3 2.387(2) . ?
Sm1 O4 2.342(2) . ?
Sm1 C1 2.662(3) . ?
Sm1 C2 2.645(3) . ?
Sm1 C3 2.681(3) . ?
Sm1 C4 2.713(3) . ?
Sm1 C5 2.696(3) . ?
S1 O1 1.520(2) . ?
S1 O2 1.529(2) 2_756 ?
S1 C11 1.867(3) . ?
S2 Sm1 3.2142(7) 2_756 ?
S2 O3 1.536(2) . ?
S2 O4 1.521(2) 2_756 ?
S2 C21 1.867(3) . ?
O2 S1 1.529(2) 2_756 ?
O4 S2 1.521(2) 2_756 ?
C1 C2 1.416(4) . ?
C1 C5 1.422(4) . ?
C1 C6 1.501(4) . ?
C2 C3 1.422(4) . ?
C2 C7 1.502(4) . ?
C3 C4 1.421(4) . ?
C3 C8 1.503(4) . ?
C4 C5 1.419(4) . ?
C4 C9 1.509(4) . ?
C5 C10 1.501(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.512(4) . ?
C11 C15 1.503(4) . ?
C11 C16 1.530(4) . ?
C12 C13 1.345(5) . ?
C12 C17 1.494(5) . ?
C13 C14 1.474(5) . ?
C13 C18 1.494(5) . ?
C14 C15 1.346(5) . ?
C14 C19 1.500(5) . ?
C15 C20 1.491(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.512(4) . ?
C21 C25 1.507(4) . ?
C21 C26 1.528(4) . ?
C22 C23 1.340(5) . ?
C22 C27 1.496(4) . ?
C23 C24 1.482(4) . ?
C23 C28 1.496(5) . ?
C24 C25 1.341(5) . ?
C24 C29 1.498(5) . ?
C25 C30 1.496(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.344(8) . ?
C31 C33 1.328(17) 2_667 ?
C32 C33 1.372(12) . ?
C32 C34 1.209(15) . ?
C33 C31 1.328(17) 2_667 ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S2 Sm1 Sm1 63.917(13) 2_756 2_756 ?
O1 Sm1 Sm1 67.88(6) . 2_756 ?
O1 Sm1 S2 66.45(6) . 2_756 ?
O1 Sm1 O3 77.03(8) . . ?
O1 Sm1 O4 78.78(8) . . ?
O1 Sm1 C1 84.58(9) . . ?
O1 Sm1 C2 86.15(9) . . ?
O1 Sm1 C3 115.21(9) . . ?
O1 Sm1 C4 133.90(9) . . ?
O1 Sm1 C5 112.27(9) . . ?
O2 Sm1 Sm1 75.49(5) . 2_756 ?
O2 Sm1 S2 89.06(6) . 2_756 ?
O2 Sm1 O1 142.04(8) . . ?
O2 Sm1 O3 86.80(8) . . ?
O2 Sm1 O4 91.81(8) . . ?
O2 Sm1 C1 131.27(9) . . ?
O2 Sm1 C2 130.44(9) . . ?
O2 Sm1 C3 99.73(9) . . ?
O2 Sm1 C4 83.96(9) . . ?
O2 Sm1 C5 100.95(9) . . ?
O3 Sm1 Sm1 49.31(6) . 2_756 ?
O3 Sm1 S2 111.87(6) . 2_756 ?
O3 Sm1 C1 127.01(9) . . ?
O3 Sm1 C2 97.82(9) . . ?
O3 Sm1 C3 93.71(9) . . ?
O3 Sm1 C4 118.85(9) . . ?
O3 Sm1 C5 144.26(9) . . ?
O4 Sm1 Sm1 89.83(5) . 2_756 ?
O4 Sm1 S2 26.24(6) . 2_756 ?
O4 Sm1 O3 138.08(8) . . ?
O4 Sm1 C1 83.61(9) . . ?
O4 Sm1 C2 114.15(9) . . ?
O4 Sm1 C3 127.66(9) . . ?
O4 Sm1 C4 102.59(8) . . ?
O4 Sm1 C5 77.03(9) . . ?
C1 Sm1 Sm1 152.44(7) . 2_756 ?
C1 Sm1 S2 104.93(7) . 2_756 ?
C1 Sm1 C3 51.00(9) . . ?
C1 Sm1 C4 50.54(9) . . ?
C1 Sm1 C5 30.77(9) . . ?
C2 Sm1 Sm1 140.82(7) . 2_756 ?
C2 Sm1 S2 132.29(7) . 2_756 ?
C2 Sm1 C1 30.95(9) . . ?
C2 Sm1 C3 30.95(10) . . ?
C2 Sm1 C4 50.66(9) . . ?
C2 Sm1 C5 50.92(9) . . ?
C3 Sm1 Sm1 142.51(7) . 2_756 ?
C3 Sm1 S2 153.46(7) . 2_756 ?
C3 Sm1 C4 30.54(9) . . ?
C3 Sm1 C5 50.70(9) . . ?
C4 Sm1 Sm1 156.34(7) . 2_756 ?
C4 Sm1 S2 128.19(7) . 2_756 ?
C5 Sm1 Sm1 166.36(7) . 2_756 ?
C5 Sm1 S2 103.17(7) . 2_756 ?
C5 Sm1 C4 30.41(9) . . ?
O1 S1 O2 108.39(13) . 2_756 ?
O1 S1 C11 103.26(13) . . ?
O2 S1 C11 101.82(13) 2_756 . ?
O3 S2 Sm1 66.55(9) . 2_756 ?
O3 S2 C21 106.46(13) . . ?
O4 S2 Sm1 42.90(8) 2_756 2_756 ?
O4 S2 O3 104.88(13) 2_756 . ?
O4 S2 C21 101.59(13) 2_756 . ?
C21 S2 Sm1 129.85(10) . 2_756 ?
S1 O1 Sm1 134.77(13) . . ?
S1 O2 Sm1 132.00(13) 2_756 . ?
S2 O3 Sm1 151.59(13) . . ?
S2 O4 Sm1 110.86(12) 2_756 . ?
C2 C1 Sm1 73.88(17) . . ?
C2 C1 C5 108.0(3) . . ?
C2 C1 C6 126.6(3) . . ?
C5 C1 Sm1 75.97(17) . . ?
C5 C1 C6 125.4(3) . . ?
C6 C1 Sm1 115.9(2) . . ?
C1 C2 Sm1 75.16(17) . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 C7 127.0(3) . . ?
C3 C2 Sm1 75.92(17) . . ?
C3 C2 C7 124.7(3) . . ?
C7 C2 Sm1 116.0(2) . . ?
C2 C3 Sm1 73.13(17) . . ?
C2 C3 C8 124.8(3) . . ?
C4 C3 Sm1 75.98(17) . . ?
C4 C3 C2 107.6(3) . . ?
C4 C3 C8 127.6(3) . . ?
C8 C3 Sm1 119.2(2) . . ?
C3 C4 Sm1 73.48(17) . . ?
C3 C4 C9 126.7(3) . . ?
C5 C4 Sm1 74.14(17) . . ?
C5 C4 C3 108.3(3) . . ?
C5 C4 C9 124.9(3) . . ?
C9 C4 Sm1 120.7(2) . . ?
C1 C5 Sm1 73.26(17) . . ?
C1 C5 C10 125.9(3) . . ?
C4 C5 Sm1 75.45(17) . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 C10 126.2(3) . . ?
C10 C5 Sm1 119.2(2) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 S1 105.9(2) . . ?
C12 C11 C16 115.0(3) . . ?
C15 C11 S1 111.4(2) . . ?
C15 C11 C12 103.8(2) . . ?
C15 C11 C16 115.8(3) . . ?
C16 C11 S1 104.5(2) . . ?
C13 C12 C11 108.6(3) . . ?
C13 C12 C17 129.0(3) . . ?
C17 C12 C11 122.4(3) . . ?
C12 C13 C14 109.3(3) . . ?
C12 C13 C18 127.9(3) . . ?
C14 C13 C18 122.8(3) . . ?
C13 C14 C19 122.9(3) . . ?
C15 C14 C13 109.7(3) . . ?
C15 C14 C19 127.4(3) . . ?
C14 C15 C11 108.5(3) . . ?
C14 C15 C20 128.1(3) . . ?
C20 C15 C11 123.4(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 S2 107.0(2) . . ?
C22 C21 C26 113.0(3) . . ?
C25 C21 S2 114.4(2) . . ?
C25 C21 C22 103.8(3) . . ?
C25 C21 C26 114.2(3) . . ?
C26 C21 S2 104.5(2) . . ?
C23 C22 C21 108.7(3) . . ?
C23 C22 C27 129.0(3) . . ?
C27 C22 C21 122.1(3) . . ?
C22 C23 C24 109.2(3) . . ?
C22 C23 C28 127.2(3) . . ?
C24 C23 C28 123.5(3) . . ?
C23 C24 C29 122.5(3) . . ?
C25 C24 C23 109.7(3) . . ?
C25 C24 C29 127.7(3) . . ?
C24 C25 C21 108.5(3) . . ?
C24 C25 C30 128.7(3) . . ?
C30 C25 C21 122.4(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31 122.9 . . ?
C33 C31 H31 122.9 2_667 . ?
C33 C31 C32 114.1(11) 2_667 . ?
C31 C32 C33 126.2(11) . . ?
C34 C32 C31 118.7(11) . . ?
C34 C32 C33 114.9(7) . . ?
C31 C33 C32 119.7(7) 2_667 . ?
C31 C33 H33 120.2 2_667 . ?
C32 C33 H33 120.2 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
Sm1 S2 O3 Sm1 87.1(3) 2_756 . . . ?
Sm1 S2 C21 C22 147.71(16) 2_756 . . . ?
Sm1 S2 C21 C25 33.3(3) 2_756 . . . ?
Sm1 S2 C21 C26 -92.2(2) 2_756 . . . ?
Sm1 C1 C2 C3 -69.4(2) . . . . ?
Sm1 C1 C2 C7 111.6(3) . . . . ?
Sm1 C1 C5 C4 68.2(2) . . . . ?
Sm1 C1 C5 C10 -114.3(3) . . . . ?
Sm1 C2 C3 C4 -68.8(2) . . . . ?
Sm1 C2 C3 C8 114.2(3) . . . . ?
Sm1 C3 C4 C5 -66.5(2) . . . . ?
Sm1 C3 C4 C9 116.3(3) . . . . ?
Sm1 C4 C5 C1 -66.7(2) . . . . ?
Sm1 C4 C5 C10 115.8(3) . . . . ?
S1 C11 C12 C13 -115.0(2) . . . . ?
S1 C11 C12 C17 64.5(3) . . . . ?
S1 C11 C15 C14 110.7(3) . . . . ?
S1 C11 C15 C20 -71.3(3) . . . . ?
S2 C21 C22 C23 -120.5(2) . . . . ?
S2 C21 C22 C27 62.7(3) . . . . ?
S2 C21 C25 C24 115.0(3) . . . . ?
S2 C21 C25 C30 -72.0(3) . . . . ?
O1 S1 C11 C12 59.0(2) . . . . ?
O1 S1 C11 C15 -53.3(2) . . . . ?
O1 S1 C11 C16 -179.1(2) . . . . ?
O2 S1 O1 Sm1 64.2(2) 2_756 . . . ?
O2 S1 C11 C12 171.34(19) 2_756 . . . ?
O2 S1 C11 C15 59.0(2) 2_756 . . . ?
O2 S1 C11 C16 -66.8(2) 2_756 . . . ?
O3 S2 C21 C22 74.8(2) . . . . ?
O3 S2 C21 C25 -39.6(3) . . . . ?
O3 S2 C21 C26 -165.1(2) . . . . ?
O4 S2 O3 Sm1 106.8(3) 2_756 . . . ?
O4 S2 C21 C22 -175.7(2) 2_756 . . . ?
O4 S2 C21 C25 69.9(2) 2_756 . . . ?
O4 S2 C21 C26 -55.6(2) 2_756 . . . ?
C1 C2 C3 Sm1 68.8(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C3 C8 -177.0(3) . . . . ?
C2 C1 C5 Sm1 -67.5(2) . . . . ?
C2 C1 C5 C4 0.7(3) . . . . ?
C2 C1 C5 C10 178.2(3) . . . . ?
C2 C3 C4 Sm1 66.9(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C2 C3 C4 C9 -176.8(3) . . . . ?
C3 C4 C5 Sm1 66.1(2) . . . . ?
C3 C4 C5 C1 -0.6(3) . . . . ?
C3 C4 C5 C10 -178.2(3) . . . . ?
C5 C1 C2 Sm1 68.9(2) . . . . ?
C5 C1 C2 C3 -0.4(3) . . . . ?
C5 C1 C2 C7 -179.5(3) . . . . ?
C6 C1 C2 Sm1 -110.5(3) . . . . ?
C6 C1 C2 C3 -179.9(3) . . . . ?
C6 C1 C2 C7 1.1(5) . . . . ?
C6 C1 C5 Sm1 112.0(3) . . . . ?
C6 C1 C5 C4 -179.9(3) . . . . ?
C6 C1 C5 C10 -2.3(5) . . . . ?
C7 C2 C3 Sm1 -112.1(3) . . . . ?
C7 C2 C3 C4 179.1(3) . . . . ?
C7 C2 C3 C8 2.1(5) . . . . ?
C8 C3 C4 Sm1 -116.2(3) . . . . ?
C8 C3 C4 C5 177.3(3) . . . . ?
C8 C3 C4 C9 0.1(5) . . . . ?
C9 C4 C5 Sm1 -116.7(3) . . . . ?
C9 C4 C5 C1 176.6(3) . . . . ?
C9 C4 C5 C10 -0.9(5) . . . . ?
C11 S1 O1 Sm1 171.65(17) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C11 C12 C13 C18 -179.6(3) . . . . ?
C12 C11 C15 C14 -2.9(3) . . . . ?
C12 C11 C15 C20 175.1(3) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C12 C13 C14 C19 180.0(3) . . . . ?
C13 C14 C15 C11 2.4(3) . . . . ?
C13 C14 C15 C20 -175.5(3) . . . . ?
C15 C11 C12 C13 2.5(3) . . . . ?
C15 C11 C12 C17 -178.1(3) . . . . ?
C16 C11 C12 C13 130.1(3) . . . . ?
C16 C11 C12 C17 -50.4(4) . . . . ?
C16 C11 C15 C14 -130.1(3) . . . . ?
C16 C11 C15 C20 47.9(4) . . . . ?
C17 C12 C13 C14 179.4(3) . . . . ?
C17 C12 C13 C18 1.0(6) . . . . ?
C18 C13 C14 C15 177.7(3) . . . . ?
C18 C13 C14 C19 -1.5(5) . . . . ?
C19 C14 C15 C11 -178.5(3) . . . . ?
C19 C14 C15 C20 3.7(5) . . . . ?
C21 S2 O3 Sm1 -146.1(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C21 C22 C23 C28 -176.3(3) . . . . ?
C22 C21 C25 C24 -1.3(3) . . . . ?
C22 C21 C25 C30 171.8(3) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C22 C23 C24 C29 -177.8(3) . . . . ?
C23 C24 C25 C21 1.3(3) . . . . ?
C23 C24 C25 C30 -171.2(3) . . . . ?
C25 C21 C22 C23 0.8(3) . . . . ?
C25 C21 C22 C27 -176.0(3) . . . . ?
C26 C21 C22 C23 125.0(3) . . . . ?
C26 C21 C22 C27 -51.8(4) . . . . ?
C26 C21 C25 C24 -124.8(3) . . . . ?
C26 C21 C25 C30 48.3(4) . . . . ?
C27 C22 C23 C24 176.5(3) . . . . ?
C27 C22 C23 C28 0.2(5) . . . . ?
C28 C23 C24 C25 175.6(3) . . . . ?
C28 C23 C24 C29 -1.3(5) . . . . ?
C29 C24 C25 C21 178.0(3) . . . . ?
C29 C24 C25 C30 5.5(5) . . . . ?
C31 C32 C33 C31 -0.7(12) . . . 2_667 ?
C33 C31 C32 C33 0.7(12) 2_667 . . . ?
C33 C31 C32 C34 175.8(9) 2_667 . . . ?
C34 C32 C33 C31 -176.0(9) . . . 2_667 ?

_olex2_submission_special_instructions 'No special instructions were received'
